Entering Gaussian System, Link 0=g16 Input=checkpoint-9-2.gjf Output=checkpoint-9-2.log Initial command: /apps/gaussian/g16-c01-avx/g16/l1.exe "/rds/general/user/rzepa/ephemeral/7730116.pbs/Gau-1378009.inp" -scrdir="/rds/general/user/rzepa/ephemeral/7730116.pbs/" Entering Link 1 = /apps/gaussian/g16-c01-avx/g16/l1.exe PID= 1378015. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 12-Jun-2023 ****************************************** %NProcShared=128 Will use up to 128 processors via shared memory. %Mem=875520MB %chk=checkpoint-9.chk ---------------------------------------------------------------------- # IRC=(calcfc,recalc=5,maxcycle=40,maxpoints=500,tight,cartesian,lqa,s tepsize=10) b3lyp empiricaldispersion=gd3bj scrf=(cpcm,solvent=ethanol ) pop=always def2tzvpp integral=(acc2e=14,grid=superfinegrid,noxctest) ---------------------------------------------------------------------- 1/6=40,7=10,10=4,18=10,26=6,38=1,39=10,42=500,44=1,45=2,71=5,172=1/1,23; 2/12=2,17=6,18=5,29=1,40=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2101,71=2,72=4,74=-5,75=-7,124=41,140=1/1,2,3; 4//1; 5/5=2,38=5,53=4,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,25=1,87=14/1,2,3,16; 1/6=40,7=10,10=4,18=10,26=6,39=10,42=500,44=1,45=2,71=5/23(2); 2/29=1/2; 99/5=20/99; 2/29=1/2; 3/5=44,7=202,11=2,25=1,27=14,30=1,47=8,70=2105,71=2,72=4,74=-5,75=-7,124=41,140=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4,87=14/2; 8/6=4,10=90,11=11,87=14/1; 11/6=1,8=1,9=11,15=111,16=1,87=14/1,2,10; 10/6=1,13=1,87=14/2; 6/7=2,8=2,9=2,10=2,28=1,87=14/1; 7/10=1,25=1,87=14/1,2,3,16; 1/6=40,7=10,18=10,26=6,39=10,42=500,44=1,45=2,71=5/23(-9); 2/29=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1,87=14/1; 99/5=20,9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 C 0.17722 0.75476 0.0562 C 0.42634 -0.62491 -0.07248 C 0.04295 1.41283 1.38152 H 0.49434 2.40266 1.37176 H -1.03194 1.54028 1.53696 H 0.43525 0.83359 2.20885 C -0.1396 1.58342 -1.13561 H 0.10567 1.09642 -2.07194 H -1.221 1.74163 -1.10513 H 0.3385 2.55869 -1.06909 C 2.08176 0.08787 -0.13197 H 2.41979 0.68282 0.70626 H 2.53333 -0.89917 -0.08075 H 2.26491 0.54328 -1.09498 C 0.34591 -1.59254 1.07563 H -0.70524 -1.81812 1.24758 H 0.87147 -2.51193 0.82186 H 0.77717 -1.19811 1.98912 O -2.57054 -0.3385 0.09867 H -3.4303 0.08156 0.19863 H -2.61287 -0.78898 -0.75103 O 0.16317 -1.15047 -1.30101 H 0.41239 -2.08147 -1.3291 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ------------------------------------------------------------------------ INPUT DATA FOR L123 ------------------------------------------------------------------------ GENERAL PARAMETERS: Follow reaction path in both directions. Maximum points per path = 500 Step size = 0.100 bohr Integration scheme = LQA Initial Hessian = CalcFC Hessian evaluation = Analytic every 5 predictor steps = Update at all corrector steps Hessian updating method = Bofill ------------------------------------------------------------------------ IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177224 0.754759 0.056203 2 6 0 0.426335 -0.624905 -0.072480 3 6 0 0.042953 1.412829 1.381523 4 1 0 0.494338 2.402663 1.371764 5 1 0 -1.031940 1.540276 1.536957 6 1 0 0.435250 0.833588 2.208854 7 6 0 -0.139602 1.583424 -1.135612 8 1 0 0.105666 1.096415 -2.071944 9 1 0 -1.221003 1.741632 -1.105126 10 1 0 0.338497 2.558694 -1.069086 11 6 0 2.081755 0.087869 -0.131969 12 1 0 2.419789 0.682817 0.706262 13 1 0 2.533330 -0.899174 -0.080747 14 1 0 2.264905 0.543276 -1.094984 15 6 0 0.345914 -1.592535 1.075633 16 1 0 -0.705243 -1.818121 1.247580 17 1 0 0.871474 -2.511934 0.821855 18 1 0 0.777167 -1.198109 1.989120 19 8 0 -2.570537 -0.338499 0.098665 20 1 0 -3.430298 0.081562 0.198631 21 1 0 -2.612868 -0.788978 -0.751034 22 8 0 0.163171 -1.150473 -1.301013 23 1 0 0.412387 -2.081469 -1.329104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.407867 0.000000 3 C 1.485785 2.532482 0.000000 4 H 2.132334 3.355091 1.087941 0.000000 5 H 2.066821 3.066735 1.093525 1.760831 0.000000 6 H 2.169493 2.707724 1.083464 1.779384 1.761675 7 C 1.485762 2.515403 2.529506 2.712926 2.817935 8 H 2.156585 2.657749 3.468499 3.703576 3.809899 9 H 2.068246 3.062773 2.808758 3.084533 2.656481 10 H 2.132244 3.337101 2.721367 2.450792 3.115563 11 C 2.026670 1.803331 2.864069 3.184239 3.819673 12 H 2.335990 2.508074 2.576479 2.666107 3.652359 13 H 2.881924 2.124787 3.699401 4.143598 4.612921 14 H 2.393401 2.406346 3.438936 3.560488 4.334779 15 C 2.564661 1.503642 3.036045 4.008907 3.453376 16 H 2.969485 2.108742 3.319153 4.389697 3.386636 17 H 3.426294 2.135149 4.050116 4.959627 4.533736 18 H 2.812436 2.168373 2.779432 3.664244 3.313016 19 O 2.957568 3.015388 3.397529 4.304441 2.822368 20 H 3.672560 3.930168 3.903201 4.708134 3.109837 21 H 3.289281 3.118351 4.055754 4.934326 3.627625 22 O 2.339261 1.361900 3.712273 4.458496 4.089315 23 H 3.165212 1.923767 4.437804 5.235346 4.839156 6 7 8 9 10 6 H 0.000000 7 C 3.475365 0.000000 8 H 4.301504 1.083537 0.000000 9 H 3.814470 1.093338 1.763829 0.000000 10 H 3.705434 1.088189 1.788350 1.760946 0.000000 11 C 2.957453 2.859792 2.947134 3.819709 3.165772 12 H 2.493774 3.279341 3.639321 4.202093 3.317010 13 H 3.556217 3.797447 3.720322 4.703002 4.213189 14 H 3.787779 2.620155 2.433665 3.686152 2.788123 15 C 2.679225 3.900263 4.146735 4.281076 4.672535 16 H 3.042422 4.191666 4.491251 4.298032 5.060914 17 H 3.647818 4.650367 4.688360 5.117083 5.437922 18 H 2.071952 4.282680 4.712536 4.712656 4.864014 19 O 3.855054 3.335667 3.732638 2.756320 4.268472 20 H 4.421426 3.855448 4.323018 3.055585 4.684774 21 H 4.548042 3.448657 3.562294 2.909752 4.474218 22 O 4.041002 2.755580 2.376162 3.212255 3.720544 23 H 4.584237 3.711277 3.277932 4.163440 4.648030 11 12 13 14 15 11 C 0.000000 12 H 1.082064 0.000000 13 H 1.086645 1.770585 0.000000 14 H 1.080897 1.813270 1.783645 0.000000 15 C 2.700964 3.100745 2.569582 3.599416 0.000000 16 H 3.647371 4.039003 3.619015 4.459325 1.088754 17 H 3.022174 3.552052 2.485448 3.866553 1.088996 18 H 2.802625 2.807457 2.730901 3.841547 1.084440 19 O 4.677479 5.129875 5.137704 5.058046 3.321560 20 H 5.521962 5.902772 6.050187 5.858495 4.222738 21 H 4.815765 5.442199 5.190837 5.068123 3.568867 22 O 2.565369 3.533049 2.677658 2.707124 2.424306 23 H 2.987633 3.976639 2.730314 3.221168 2.454839 16 17 18 19 20 16 H 0.000000 17 H 1.774445 0.000000 18 H 1.769699 1.759982 0.000000 19 O 2.643598 4.134521 3.939527 0.000000 20 H 3.483535 5.061608 4.748281 0.962099 0.000000 21 H 2.948326 4.193233 4.378147 0.962659 1.525744 22 O 2.774027 2.619511 3.347273 3.176722 4.084099 23 H 2.820949 2.241135 3.453115 3.738222 4.666788 21 22 23 21 H 0.000000 22 O 2.852990 0.000000 23 H 3.340190 0.964184 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9255359 1.6318515 1.4016846 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2985293819 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2644935778 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.24D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1551. Iteration 1 A*A^-1 deviation from orthogonality is 3.14D-15 for 1564 590. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1551. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1525 734. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -388.112354735 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27539238D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.28D-01 1.43D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.34D-02 2.44D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.99D-04 1.97D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.09D-07 6.84D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.13D-09 2.58D-06. 50 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.53D-12 1.20D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.75D-15 4.45D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19290 -19.14275 -10.31686 -10.29279 -10.23905 Alpha occ. eigenvalues -- -10.20404 -10.20159 -10.19999 -1.10916 -1.02799 Alpha occ. eigenvalues -- -0.89911 -0.79479 -0.75278 -0.73598 -0.69489 Alpha occ. eigenvalues -- -0.60312 -0.54848 -0.53924 -0.52715 -0.50467 Alpha occ. eigenvalues -- -0.49045 -0.47549 -0.44999 -0.43727 -0.42525 Alpha occ. eigenvalues -- -0.42240 -0.41929 -0.41837 -0.40719 -0.40423 Alpha occ. eigenvalues -- -0.37914 -0.33450 -0.32808 Alpha virt. eigenvalues -- -0.08487 -0.00219 0.01666 0.02875 0.04320 Alpha virt. eigenvalues -- 0.06051 0.06521 0.07304 0.08274 0.08989 Alpha virt. eigenvalues -- 0.09912 0.10772 0.11759 0.12038 0.12475 Alpha virt. eigenvalues -- 0.13523 0.13743 0.14337 0.16073 0.17366 Alpha virt. eigenvalues -- 0.18432 0.19527 0.20125 0.20538 0.22235 Alpha virt. eigenvalues -- 0.23159 0.24310 0.26383 0.28127 0.29581 Alpha virt. eigenvalues -- 0.29838 0.31119 0.31553 0.32443 0.35183 Alpha virt. eigenvalues -- 0.36210 0.37694 0.38205 0.39401 0.39858 Alpha virt. eigenvalues -- 0.40203 0.41013 0.41368 0.42706 0.42959 Alpha virt. eigenvalues -- 0.43243 0.44122 0.44720 0.45162 0.45625 Alpha virt. eigenvalues -- 0.46090 0.46831 0.47104 0.48014 0.48924 Alpha virt. eigenvalues -- 0.50298 0.51355 0.52177 0.53272 0.55003 Alpha virt. eigenvalues -- 0.55886 0.57552 0.59326 0.59732 0.61054 Alpha virt. eigenvalues -- 0.63329 0.65657 0.66230 0.68153 0.70227 Alpha virt. eigenvalues -- 0.71397 0.72487 0.73818 0.75472 0.77814 Alpha virt. eigenvalues -- 0.78990 0.79309 0.80572 0.82667 0.84710 Alpha virt. eigenvalues -- 0.84993 0.87238 0.87730 0.90003 0.90765 Alpha virt. eigenvalues -- 0.92026 0.93311 0.95070 0.95631 0.96733 Alpha virt. eigenvalues -- 0.98383 1.00756 1.01207 1.01614 1.02585 Alpha virt. eigenvalues -- 1.03849 1.05162 1.06149 1.07190 1.08947 Alpha virt. eigenvalues -- 1.10672 1.10968 1.13182 1.14196 1.15556 Alpha virt. eigenvalues -- 1.16245 1.18893 1.19668 1.19933 1.20981 Alpha virt. eigenvalues -- 1.22864 1.23887 1.24945 1.26236 1.26984 Alpha virt. eigenvalues -- 1.28277 1.29872 1.31345 1.33339 1.33902 Alpha virt. eigenvalues -- 1.35770 1.38037 1.38676 1.39527 1.40831 Alpha virt. eigenvalues -- 1.41028 1.42274 1.44109 1.45468 1.45785 Alpha virt. eigenvalues -- 1.47274 1.47798 1.49383 1.49851 1.51350 Alpha virt. eigenvalues -- 1.51837 1.51992 1.53200 1.53633 1.55258 Alpha virt. eigenvalues -- 1.56638 1.57924 1.59935 1.60437 1.61212 Alpha virt. eigenvalues -- 1.64702 1.69239 1.71710 1.72566 1.74417 Alpha virt. eigenvalues -- 1.75129 1.79732 1.81495 1.83792 1.87160 Alpha virt. eigenvalues -- 1.88717 1.91264 1.93450 1.94537 1.96374 Alpha virt. eigenvalues -- 1.97828 1.99034 2.01964 2.05214 2.06780 Alpha virt. eigenvalues -- 2.08666 2.13750 2.14788 2.19294 2.20963 Alpha virt. eigenvalues -- 2.23917 2.27225 2.28565 2.32737 2.36409 Alpha virt. eigenvalues -- 2.37595 2.41561 2.41958 2.44557 2.45381 Alpha virt. eigenvalues -- 2.49987 2.51520 2.51974 2.54901 2.56856 Alpha virt. eigenvalues -- 2.57755 2.59499 2.60143 2.61352 2.63192 Alpha virt. eigenvalues -- 2.66828 2.67547 2.70260 2.71983 2.72768 Alpha virt. eigenvalues -- 2.75569 2.75869 2.76740 2.78018 2.80506 Alpha virt. eigenvalues -- 2.80999 2.82683 2.84391 2.85349 2.87653 Alpha virt. eigenvalues -- 2.90216 2.91818 2.92731 2.93651 2.94515 Alpha virt. eigenvalues -- 2.95883 2.96290 2.98722 2.99615 3.00620 Alpha virt. eigenvalues -- 3.01644 3.02612 3.03202 3.04487 3.05676 Alpha virt. eigenvalues -- 3.07288 3.08448 3.09422 3.10365 3.12181 Alpha virt. eigenvalues -- 3.12954 3.15391 3.16078 3.16923 3.18572 Alpha virt. eigenvalues -- 3.21155 3.22612 3.24181 3.25166 3.25753 Alpha virt. eigenvalues -- 3.28287 3.29066 3.30147 3.31150 3.31660 Alpha virt. eigenvalues -- 3.33618 3.33937 3.34264 3.35486 3.36376 Alpha virt. eigenvalues -- 3.38475 3.38977 3.39844 3.41975 3.42968 Alpha virt. eigenvalues -- 3.43717 3.44249 3.45265 3.47404 3.49147 Alpha virt. eigenvalues -- 3.49583 3.50532 3.51569 3.52645 3.56122 Alpha virt. eigenvalues -- 3.57039 3.57910 3.59087 3.60336 3.61131 Alpha virt. eigenvalues -- 3.61533 3.63122 3.65816 3.66898 3.67765 Alpha virt. eigenvalues -- 3.68987 3.69565 3.71796 3.73141 3.73898 Alpha virt. eigenvalues -- 3.74877 3.77463 3.81960 3.82975 3.83799 Alpha virt. eigenvalues -- 3.85955 3.87297 3.88675 3.89653 3.90119 Alpha virt. eigenvalues -- 3.92717 3.94004 3.94307 3.95719 3.96192 Alpha virt. eigenvalues -- 3.98035 3.99423 4.00422 4.00560 4.01392 Alpha virt. eigenvalues -- 4.02860 4.04017 4.04272 4.06390 4.06899 Alpha virt. eigenvalues -- 4.08558 4.09314 4.09730 4.10026 4.10695 Alpha virt. eigenvalues -- 4.11691 4.13662 4.14106 4.15738 4.16872 Alpha virt. eigenvalues -- 4.17139 4.17962 4.18603 4.20151 4.22220 Alpha virt. eigenvalues -- 4.22560 4.24842 4.25595 4.28343 4.29919 Alpha virt. eigenvalues -- 4.31817 4.33372 4.35776 4.37954 4.39132 Alpha virt. eigenvalues -- 4.41561 4.44401 4.45378 4.46883 4.48581 Alpha virt. eigenvalues -- 4.49895 4.52262 4.53051 4.56208 4.60021 Alpha virt. eigenvalues -- 4.60996 4.62735 4.64436 4.65611 4.66061 Alpha virt. eigenvalues -- 4.66435 4.70247 4.71190 4.71761 4.73690 Alpha virt. eigenvalues -- 4.74701 4.77792 4.79754 4.83998 4.85065 Alpha virt. eigenvalues -- 4.87091 4.91245 4.98533 5.01395 5.05202 Alpha virt. eigenvalues -- 5.06990 5.08554 5.09940 5.12342 5.12703 Alpha virt. eigenvalues -- 5.16702 5.18341 5.19321 5.21622 5.22754 Alpha virt. eigenvalues -- 5.23816 5.25595 5.26783 5.28837 5.29925 Alpha virt. eigenvalues -- 5.30353 5.32023 5.33154 5.34746 5.35741 Alpha virt. eigenvalues -- 5.37364 5.38534 5.40028 5.41128 5.42931 Alpha virt. eigenvalues -- 5.44055 5.48338 5.53369 5.54474 5.57747 Alpha virt. eigenvalues -- 5.58009 5.59301 5.62934 5.63477 5.65313 Alpha virt. eigenvalues -- 5.67827 5.68741 5.69887 5.73315 5.75905 Alpha virt. eigenvalues -- 5.89499 5.92033 6.11914 6.13376 6.40036 Alpha virt. eigenvalues -- 6.43472 6.46465 6.53608 6.55878 6.60379 Alpha virt. eigenvalues -- 6.64638 6.72172 6.75589 6.76648 6.86415 Alpha virt. eigenvalues -- 6.91408 7.05447 7.37532 7.39745 7.40937 Alpha virt. eigenvalues -- 7.48335 7.67278 22.82636 23.05519 23.58126 Alpha virt. eigenvalues -- 23.64853 23.75119 23.87402 43.73080 44.27610 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.396791 0.165072 0.313118 -0.025769 -0.047426 -0.030643 2 C 0.165072 4.915278 -0.054019 0.004487 0.003099 0.000041 3 C 0.313118 -0.054019 4.838983 0.414246 0.398894 0.419162 4 H -0.025769 0.004487 0.414246 0.530186 -0.017117 -0.020684 5 H -0.047426 0.003099 0.398894 -0.017117 0.527258 -0.014257 6 H -0.030643 0.000041 0.419162 -0.020684 -0.014257 0.540381 7 C 0.268283 -0.034090 -0.049564 -0.011038 -0.002795 0.006489 8 H -0.009146 -0.019608 0.006460 0.000038 -0.000126 -0.000270 9 H -0.060072 0.010270 -0.005174 0.000141 0.000264 0.000051 10 H -0.033382 0.008593 -0.010605 0.003477 0.000405 0.000082 11 C 0.046264 0.190015 -0.014873 -0.006145 0.004683 -0.004104 12 H 0.005816 -0.021283 -0.011430 0.001018 0.000110 -0.000401 13 H 0.002494 -0.018853 0.001230 0.000246 -0.000175 0.000144 14 H -0.007842 -0.014806 0.002520 0.000278 -0.000158 0.000026 15 C -0.079319 0.332301 -0.012668 0.000173 0.000803 -0.005354 16 H -0.000481 -0.049577 0.001102 -0.000041 0.000519 -0.000445 17 H 0.016065 -0.027456 0.000493 0.000040 -0.000096 0.000261 18 H -0.004152 -0.027368 -0.005225 0.000127 0.000318 -0.000192 19 O -0.031065 0.034715 -0.011099 0.000293 0.010864 -0.000112 20 H 0.001487 -0.002925 0.000254 -0.000021 -0.000928 0.000012 21 H -0.002904 -0.003719 0.001145 -0.000055 -0.000519 -0.000005 22 O -0.094649 0.339491 0.000014 -0.000118 0.000144 0.000037 23 H 0.015062 -0.037101 -0.000208 0.000024 -0.000011 -0.000021 7 8 9 10 11 12 1 C 0.268283 -0.009146 -0.060072 -0.033382 0.046264 0.005816 2 C -0.034090 -0.019608 0.010270 0.008593 0.190015 -0.021283 3 C -0.049564 0.006460 -0.005174 -0.010605 -0.014873 -0.011430 4 H -0.011038 0.000038 0.000141 0.003477 -0.006145 0.001018 5 H -0.002795 -0.000126 0.000264 0.000405 0.004683 0.000110 6 H 0.006489 -0.000270 0.000051 0.000082 -0.004104 -0.000401 7 C 4.850577 0.408400 0.403169 0.412897 -0.000493 0.000782 8 H 0.408400 0.531225 -0.016624 -0.019865 -0.005248 0.000276 9 H 0.403169 -0.016624 0.531680 -0.014128 0.003298 -0.000148 10 H 0.412897 -0.019865 -0.014128 0.530030 -0.005317 0.000451 11 C -0.000493 -0.005248 0.003298 -0.005317 4.980652 0.391416 12 H 0.000782 0.000276 -0.000148 0.000451 0.391416 0.493141 13 H 0.000203 0.000099 -0.000115 0.000269 0.377479 -0.012602 14 H -0.007549 0.000958 0.000179 -0.000204 0.405966 -0.006328 15 C 0.006547 0.000350 0.001161 -0.000197 -0.006344 -0.002825 16 H 0.000318 0.000009 -0.000155 -0.000068 0.005505 -0.000281 17 H -0.000800 -0.000004 -0.000017 0.000026 -0.009709 0.000947 18 H 0.000242 -0.000071 -0.000048 -0.000051 0.000241 -0.001291 19 O -0.004722 -0.001298 0.018336 0.000872 0.000294 -0.000035 20 H -0.000152 0.000018 0.000304 0.000004 -0.000039 0.000001 21 H 0.000129 0.000064 -0.000038 -0.000029 0.000161 -0.000010 22 O 0.000341 0.010731 0.000297 0.000585 -0.033237 0.003053 23 H -0.001073 -0.000507 -0.000021 0.000010 -0.002016 0.000162 13 14 15 16 17 18 1 C 0.002494 -0.007842 -0.079319 -0.000481 0.016065 -0.004152 2 C -0.018853 -0.014806 0.332301 -0.049577 -0.027456 -0.027368 3 C 0.001230 0.002520 -0.012668 0.001102 0.000493 -0.005225 4 H 0.000246 0.000278 0.000173 -0.000041 0.000040 0.000127 5 H -0.000175 -0.000158 0.000803 0.000519 -0.000096 0.000318 6 H 0.000144 0.000026 -0.005354 -0.000445 0.000261 -0.000192 7 C 0.000203 -0.007549 0.006547 0.000318 -0.000800 0.000242 8 H 0.000099 0.000958 0.000350 0.000009 -0.000004 -0.000071 9 H -0.000115 0.000179 0.001161 -0.000155 -0.000017 -0.000048 10 H 0.000269 -0.000204 -0.000197 -0.000068 0.000026 -0.000051 11 C 0.377479 0.405966 -0.006344 0.005505 -0.009709 0.000241 12 H -0.012602 -0.006328 -0.002825 -0.000281 0.000947 -0.001291 13 H 0.503173 -0.013479 -0.011620 0.000195 0.001540 -0.000897 14 H -0.013479 0.471124 0.002902 -0.000176 0.000171 -0.000029 15 C -0.011620 0.002902 4.874189 0.401663 0.395571 0.402266 16 H 0.000195 -0.000176 0.401663 0.528215 -0.017909 -0.013356 17 H 0.001540 0.000171 0.395571 -0.017909 0.553980 -0.020179 18 H -0.000897 -0.000029 0.402266 -0.013356 -0.020179 0.559185 19 O -0.000008 -0.000027 -0.019926 0.021881 0.000441 0.000143 20 H 0.000002 0.000001 0.001384 -0.001011 -0.000017 -0.000014 21 H 0.000001 -0.000007 0.001913 -0.001498 -0.000155 0.000032 22 O -0.001219 0.004077 -0.034361 0.000180 -0.004457 0.004630 23 H 0.001657 -0.000208 -0.010967 -0.000523 0.004878 0.000687 19 20 21 22 23 1 C -0.031065 0.001487 -0.002904 -0.094649 0.015062 2 C 0.034715 -0.002925 -0.003719 0.339491 -0.037101 3 C -0.011099 0.000254 0.001145 0.000014 -0.000208 4 H 0.000293 -0.000021 -0.000055 -0.000118 0.000024 5 H 0.010864 -0.000928 -0.000519 0.000144 -0.000011 6 H -0.000112 0.000012 -0.000005 0.000037 -0.000021 7 C -0.004722 -0.000152 0.000129 0.000341 -0.001073 8 H -0.001298 0.000018 0.000064 0.010731 -0.000507 9 H 0.018336 0.000304 -0.000038 0.000297 -0.000021 10 H 0.000872 0.000004 -0.000029 0.000585 0.000010 11 C 0.000294 -0.000039 0.000161 -0.033237 -0.002016 12 H -0.000035 0.000001 -0.000010 0.003053 0.000162 13 H -0.000008 0.000002 0.000001 -0.001219 0.001657 14 H -0.000027 0.000001 -0.000007 0.004077 -0.000208 15 C -0.019926 0.001384 0.001913 -0.034361 -0.010967 16 H 0.021881 -0.001011 -0.001498 0.000180 -0.000523 17 H 0.000441 -0.000017 -0.000155 -0.004457 0.004878 18 H 0.000143 -0.000014 0.000032 0.004630 0.000687 19 O 7.780125 0.307795 0.305975 -0.004034 -0.000041 20 H 0.307795 0.494541 -0.011998 0.000106 0.000016 21 H 0.305975 -0.011998 0.475361 0.006787 -0.000181 22 O -0.004034 0.000106 0.006787 7.784507 0.330799 23 H -0.000041 0.000016 -0.000181 0.330799 0.465707 Mulliken charges: 1 1 C 0.196398 2 C 0.307442 3 C -0.222758 4 H 0.126214 5 H 0.136248 6 H 0.109800 7 C -0.246102 8 H 0.114140 9 H 0.127391 10 H 0.126145 11 C -0.318448 12 H 0.159463 13 H 0.170238 14 H 0.162610 15 C -0.237644 16 H 0.125934 17 H 0.106385 18 H 0.105004 19 O -0.409367 20 H 0.211179 21 H 0.229552 22 O -0.313705 23 H 0.233878 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.196398 2 C 0.307442 3 C 0.149505 7 C 0.121574 11 C 0.173864 15 C 0.099679 19 O 0.031364 22 O -0.079826 APT charges: 1 1 C 0.248661 2 C 0.102269 3 C -1.025033 4 H 0.499335 5 H 0.334148 6 H 0.340658 7 C -1.054890 8 H 0.332775 9 H 0.323184 10 H 0.500324 11 C -1.048504 12 H 0.412410 13 H 0.435200 14 H 0.423962 15 C -0.994292 16 H 0.284184 17 H 0.465159 18 H 0.356207 19 O -1.117414 20 H 0.740838 21 H 0.392198 22 O -0.600825 23 H 0.649448 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.248661 2 C 0.102269 3 C 0.149107 7 C 0.101393 11 C 0.223068 15 C 0.111258 19 O 0.015622 22 O 0.048623 Electronic spatial extent (au): = 1100.9022 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3108 Y= -0.1604 Z= -0.0118 Tot= 1.3206 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.5019 YY= -35.5213 ZZ= -44.5874 XY= -2.7810 XZ= 2.5080 YZ= 2.4627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7016 YY= 1.6823 ZZ= -7.3839 XY= -2.7810 XZ= 2.5080 YZ= 2.4627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4369 YYY= -16.2710 ZZZ= -0.8301 XYY= 3.0540 XXY= -0.0225 XXZ= -8.0206 XZZ= -2.2253 YZZ= -1.6253 YYZ= -7.7604 XYZ= -2.4107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.8108 YYYY= -408.9789 ZZZZ= -325.1454 XXXY= -12.7721 XXXZ= 11.5103 YYYX= -7.5168 YYYZ= 26.3668 ZZZX= 3.3703 ZZZY= 10.4367 XXYY= -160.7915 XXZZ= -137.8555 YYZZ= -117.4689 XXYZ= 14.1490 YYXZ= -0.2177 ZZXY= 0.9334 N-N= 4.352644935778D+02 E-N=-1.763684192434D+03 KE= 3.860573109823D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.457 -9.007 123.199 -0.544 4.727 108.775 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005318 -0.000003857 -0.000003476 2 6 0.000011856 0.000002842 0.000015228 3 6 -0.000027763 0.000023978 -0.000001929 4 1 -0.000015639 -0.000026557 -0.000002585 5 1 0.000016141 0.000005528 -0.000009735 6 1 -0.000017665 0.000006055 0.000004580 7 6 0.000019992 -0.000021617 -0.000005324 8 1 -0.000004844 -0.000020207 -0.000018497 9 1 -0.000041761 -0.000002803 0.000003575 10 1 0.000013961 0.000018427 -0.000005466 11 6 0.000008177 -0.000025609 -0.000022156 12 1 0.000002527 -0.000001506 0.000024284 13 1 -0.000009719 0.000025589 -0.000008637 14 1 -0.000004439 0.000011973 0.000024138 15 6 0.000015158 0.000041719 -0.000022581 16 1 -0.000061770 -0.000016887 0.000015330 17 1 0.000033209 -0.000044973 -0.000005901 18 1 0.000020791 0.000026346 0.000045806 19 8 -0.000000963 -0.000078982 -0.000141742 20 1 0.000083427 0.000035842 0.000027423 21 1 -0.000047411 0.000062253 0.000086050 22 8 0.000001926 -0.000005035 0.000002663 23 1 0.000010127 -0.000012518 -0.000001049 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141742 RMS 0.000032577 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC ******** Start new reaction path calculation ******** Supplied step size of 0.1000 bohr. Integration on MW PES will use step size of 0.1000 sqrt(amu)*bohr. Point Number: 0 Path Number: 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.102493 0.648232 -0.056928 2 6 0 0.309895 -0.735292 -0.183861 3 6 0 -0.047789 1.309000 1.269874 4 1 0 0.403132 2.299151 1.261282 5 1 0 -1.123003 1.435524 1.421544 6 1 0 0.342822 0.733157 2.100418 7 6 0 -0.229076 1.480603 -1.247056 8 1 0 0.013484 0.997207 -2.185964 9 1 0 -1.310553 1.636449 -1.212319 10 1 0 0.247754 2.456468 -1.181882 11 6 0 1.987048 0.008750 -0.241212 12 1 0 2.333210 0.595271 0.598170 13 1 0 2.419876 -0.988051 -0.188938 14 1 0 2.173336 0.453045 -1.207995 15 6 0 0.247880 -1.698091 0.964869 16 1 0 -0.802295 -1.924889 1.141561 17 1 0 0.774896 -2.616398 0.711208 18 1 0 0.680838 -1.297885 1.875037 19 8 0 -2.666908 -0.441286 -0.011900 20 1 0 -3.525687 -0.019345 0.088039 21 1 0 -2.709663 -0.889460 -0.862740 22 8 0 0.065391 -1.255269 -1.410803 23 1 0 0.312919 -2.186891 -1.440402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.404730 0.000000 3 C 1.489832 2.533853 0.000000 4 H 2.133915 3.362287 1.088027 0.000000 5 H 2.075463 3.056626 1.093205 1.760859 0.000000 6 H 2.172352 2.715761 1.083502 1.777674 1.761486 7 C 1.489693 2.516161 2.529278 2.713203 2.814705 8 H 2.159282 2.664175 3.470415 3.705454 3.807602 9 H 2.075620 3.051022 2.804117 3.081329 2.648165 10 H 2.134558 3.344733 2.723074 2.453150 3.114342 11 C 1.998611 1.835682 2.848612 3.164207 3.804320 12 H 2.325523 2.544754 2.574831 2.658595 3.650942 13 H 2.839915 2.125073 3.673411 4.120205 4.584688 14 H 2.377277 2.435859 3.435970 3.555145 4.329618 15 C 2.563287 1.500136 3.036947 4.011223 3.450713 16 H 2.979256 2.099726 3.323219 4.394303 3.387273 17 H 3.420522 2.134464 4.049404 4.960183 4.530417 18 H 2.802560 2.166372 2.773620 3.659574 3.306210 19 O 2.976350 2.996225 3.400916 4.307683 2.821493 20 H 3.691932 3.911291 3.906022 4.710365 3.109303 21 H 3.304853 3.098770 4.057936 4.936416 3.625051 22 O 2.336166 1.354823 3.711376 4.459597 4.083484 23 H 3.161678 1.919907 4.438126 5.237538 4.834718 6 7 8 9 10 6 H 0.000000 7 C 3.477259 0.000000 8 H 4.307117 1.083537 0.000000 9 H 3.811012 1.093200 1.763430 0.000000 10 H 3.708414 1.088084 1.786758 1.761157 0.000000 11 C 2.951520 2.844166 2.941779 3.803501 3.146637 12 H 2.497480 3.279327 3.646105 4.199872 3.313875 13 H 3.538059 3.772375 3.704064 4.674549 4.191511 14 H 3.791417 2.613233 2.432591 3.679395 2.778894 15 C 2.685043 3.901820 4.152989 4.276449 4.676420 16 H 3.048919 4.198981 4.502950 4.299093 5.069248 17 H 3.651864 4.650611 4.693772 5.112315 5.440188 18 H 2.071276 4.277313 4.712169 4.701885 4.860811 19 O 3.860011 3.341002 3.739026 2.756391 4.273299 20 H 4.425075 3.860047 4.327839 3.056044 4.688411 21 H 4.553116 3.452276 3.567347 2.908597 4.476985 22 O 4.044686 2.756541 2.382691 3.208528 3.723258 23 H 4.589660 3.712365 3.283901 4.160002 4.651006 11 12 13 14 15 11 C 0.000000 12 H 1.080923 0.000000 13 H 1.087973 1.770298 0.000000 14 H 1.080172 1.818796 1.782138 0.000000 15 C 2.718941 3.121310 2.559882 3.613323 0.000000 16 H 3.664895 4.059294 3.609748 4.475417 1.088818 17 H 3.044310 3.571546 2.483493 3.880780 1.088750 18 H 2.809268 2.818646 2.716661 3.846868 1.084446 19 O 4.681284 5.142744 5.119147 5.065415 3.321088 20 H 5.522629 5.913092 6.030326 5.863592 4.222183 21 H 4.822051 5.456121 5.174544 5.075943 3.569468 22 O 2.580398 3.550137 2.666076 2.720827 2.423471 23 H 3.010250 3.997221 2.728122 3.237966 2.455297 16 17 18 19 20 16 H 0.000000 17 H 1.775084 0.000000 18 H 1.769408 1.761199 0.000000 19 O 2.647325 4.135216 3.937219 0.000000 20 H 3.486813 5.062415 4.745827 0.962042 0.000000 21 H 2.954215 4.195448 4.376955 0.962609 1.525443 22 O 2.777738 2.618970 3.343252 3.175681 4.082876 23 H 2.824691 2.242170 3.452221 3.737261 4.665757 21 22 23 21 H 0.000000 22 O 2.852212 0.000000 23 H 3.339615 0.964400 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9246309 1.6318582 1.4009981 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2771434004 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2432142668 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15648 LenP2D= 32156. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.10D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.179337 -0.192072 -0.209576 Rot= 1.000000 0.000044 -0.000027 0.000100 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1562. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1567 536. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1562. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 257 243. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -388.112517094 A.U. after 9 cycles NFock= 9 Conv=0.57D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28009752D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19739 -19.14251 -10.32042 -10.28826 -10.24074 Alpha occ. eigenvalues -- -10.20286 -10.20228 -10.19828 -1.11474 -1.02783 Alpha occ. eigenvalues -- -0.89826 -0.79395 -0.75221 -0.73492 -0.69628 Alpha occ. eigenvalues -- -0.60588 -0.54850 -0.54039 -0.52616 -0.50535 Alpha occ. eigenvalues -- -0.49055 -0.47710 -0.44895 -0.43710 -0.42434 Alpha occ. eigenvalues -- -0.42126 -0.41988 -0.41742 -0.40686 -0.40469 Alpha occ. eigenvalues -- -0.38046 -0.33427 -0.32905 Alpha virt. eigenvalues -- -0.07492 -0.00451 0.00774 0.02826 0.04282 Alpha virt. eigenvalues -- 0.06060 0.06523 0.07330 0.08297 0.08950 Alpha virt. eigenvalues -- 0.09887 0.10780 0.11683 0.12088 0.12477 Alpha virt. eigenvalues -- 0.13595 0.13780 0.14355 0.16094 0.17360 Alpha virt. eigenvalues -- 0.18309 0.19636 0.20313 0.20538 0.22147 Alpha virt. eigenvalues -- 0.23111 0.24415 0.26254 0.27981 0.29488 Alpha virt. eigenvalues -- 0.29947 0.31219 0.31456 0.32336 0.35206 Alpha virt. eigenvalues -- 0.36379 0.37615 0.38218 0.39411 0.39901 Alpha virt. eigenvalues -- 0.40310 0.41018 0.41477 0.42705 0.42984 Alpha virt. eigenvalues -- 0.43255 0.44003 0.44707 0.45191 0.45585 Alpha virt. eigenvalues -- 0.46023 0.46857 0.47100 0.47953 0.49005 Alpha virt. eigenvalues -- 0.50373 0.51546 0.52187 0.53169 0.55139 Alpha virt. eigenvalues -- 0.56098 0.57557 0.59088 0.59736 0.61026 Alpha virt. eigenvalues -- 0.63600 0.65578 0.66745 0.68099 0.70362 Alpha virt. eigenvalues -- 0.71443 0.72636 0.73633 0.75387 0.77901 Alpha virt. eigenvalues -- 0.78799 0.79293 0.80673 0.82605 0.84579 Alpha virt. eigenvalues -- 0.84900 0.87174 0.87563 0.90019 0.90635 Alpha virt. eigenvalues -- 0.92100 0.93202 0.95031 0.95494 0.96279 Alpha virt. eigenvalues -- 0.98422 1.00796 1.01228 1.01410 1.02785 Alpha virt. eigenvalues -- 1.03736 1.05517 1.06059 1.07286 1.09043 Alpha virt. eigenvalues -- 1.10785 1.11232 1.13643 1.14557 1.15349 Alpha virt. eigenvalues -- 1.16446 1.18746 1.19647 1.19889 1.21136 Alpha virt. eigenvalues -- 1.23067 1.23765 1.25016 1.26224 1.27178 Alpha virt. eigenvalues -- 1.28263 1.29741 1.31385 1.33265 1.33784 Alpha virt. eigenvalues -- 1.35780 1.38371 1.38690 1.39392 1.40689 Alpha virt. eigenvalues -- 1.41037 1.42018 1.44189 1.45532 1.45894 Alpha virt. eigenvalues -- 1.47587 1.47786 1.49730 1.50110 1.51179 Alpha virt. eigenvalues -- 1.51815 1.52693 1.53352 1.53809 1.55357 Alpha virt. eigenvalues -- 1.56344 1.58035 1.60057 1.60626 1.61172 Alpha virt. eigenvalues -- 1.64733 1.68951 1.71188 1.71988 1.73879 Alpha virt. eigenvalues -- 1.74646 1.79439 1.81293 1.83618 1.87036 Alpha virt. eigenvalues -- 1.88553 1.91243 1.93682 1.94603 1.96221 Alpha virt. eigenvalues -- 1.97876 1.98909 2.01739 2.05111 2.06672 Alpha virt. eigenvalues -- 2.08562 2.13905 2.14608 2.19168 2.20817 Alpha virt. eigenvalues -- 2.24191 2.26923 2.28722 2.33001 2.36648 Alpha virt. eigenvalues -- 2.37934 2.41549 2.42061 2.45298 2.45703 Alpha virt. eigenvalues -- 2.50062 2.52032 2.52450 2.55264 2.56758 Alpha virt. eigenvalues -- 2.57752 2.59716 2.60490 2.61366 2.62825 Alpha virt. eigenvalues -- 2.66587 2.67301 2.70763 2.72002 2.72588 Alpha virt. eigenvalues -- 2.75820 2.76382 2.76749 2.78564 2.80381 Alpha virt. eigenvalues -- 2.81208 2.82602 2.84598 2.85713 2.87688 Alpha virt. eigenvalues -- 2.90414 2.91756 2.92068 2.93554 2.94070 Alpha virt. eigenvalues -- 2.95927 2.96404 2.98814 2.99458 3.00749 Alpha virt. eigenvalues -- 3.01336 3.02292 3.03454 3.04390 3.05633 Alpha virt. eigenvalues -- 3.07236 3.07781 3.09297 3.10535 3.12359 Alpha virt. eigenvalues -- 3.13462 3.15707 3.16301 3.17264 3.18716 Alpha virt. eigenvalues -- 3.21173 3.22573 3.24285 3.25065 3.25608 Alpha virt. eigenvalues -- 3.28030 3.29016 3.30126 3.31174 3.31850 Alpha virt. eigenvalues -- 3.33465 3.33938 3.34761 3.35563 3.36443 Alpha virt. eigenvalues -- 3.38734 3.39182 3.39838 3.42077 3.43139 Alpha virt. eigenvalues -- 3.43575 3.43917 3.45437 3.46844 3.48861 Alpha virt. eigenvalues -- 3.49738 3.50721 3.51567 3.52989 3.56063 Alpha virt. eigenvalues -- 3.56774 3.57959 3.59169 3.60625 3.61005 Alpha virt. eigenvalues -- 3.61371 3.63197 3.65901 3.67042 3.67728 Alpha virt. eigenvalues -- 3.69090 3.69609 3.71680 3.73607 3.74144 Alpha virt. eigenvalues -- 3.74966 3.76977 3.81433 3.82759 3.83317 Alpha virt. eigenvalues -- 3.85694 3.86992 3.88688 3.89526 3.90554 Alpha virt. eigenvalues -- 3.92626 3.93701 3.94725 3.95525 3.96226 Alpha virt. eigenvalues -- 3.98048 3.99452 4.00147 4.00574 4.01385 Alpha virt. eigenvalues -- 4.02908 4.04036 4.04229 4.06356 4.06806 Alpha virt. eigenvalues -- 4.08457 4.08911 4.09680 4.09897 4.10972 Alpha virt. eigenvalues -- 4.11503 4.13302 4.14235 4.15473 4.16707 Alpha virt. eigenvalues -- 4.17355 4.18041 4.18596 4.20388 4.22278 Alpha virt. eigenvalues -- 4.22940 4.24771 4.25789 4.27567 4.30086 Alpha virt. eigenvalues -- 4.31886 4.32854 4.35519 4.37299 4.39221 Alpha virt. eigenvalues -- 4.40620 4.44219 4.45571 4.46408 4.48707 Alpha virt. eigenvalues -- 4.50802 4.52454 4.53323 4.56613 4.59693 Alpha virt. eigenvalues -- 4.60791 4.62569 4.64666 4.65779 4.66157 Alpha virt. eigenvalues -- 4.66671 4.70038 4.71008 4.72160 4.73381 Alpha virt. eigenvalues -- 4.74862 4.78057 4.79573 4.84020 4.85280 Alpha virt. eigenvalues -- 4.87200 4.91729 4.98315 5.01110 5.05232 Alpha virt. eigenvalues -- 5.06773 5.08251 5.10355 5.11754 5.13506 Alpha virt. eigenvalues -- 5.17016 5.17869 5.18852 5.21045 5.22360 Alpha virt. eigenvalues -- 5.23514 5.25185 5.26111 5.29116 5.29818 Alpha virt. eigenvalues -- 5.30603 5.32317 5.33260 5.34631 5.35458 Alpha virt. eigenvalues -- 5.37355 5.38847 5.39938 5.41249 5.42790 Alpha virt. eigenvalues -- 5.43840 5.48749 5.53366 5.54109 5.57693 Alpha virt. eigenvalues -- 5.57900 5.59259 5.63005 5.63712 5.65518 Alpha virt. eigenvalues -- 5.67696 5.68884 5.70121 5.73489 5.76591 Alpha virt. eigenvalues -- 5.90160 5.93097 6.12092 6.14339 6.40046 Alpha virt. eigenvalues -- 6.43441 6.46039 6.53651 6.55831 6.60316 Alpha virt. eigenvalues -- 6.64230 6.72188 6.75664 6.77048 6.86418 Alpha virt. eigenvalues -- 6.91310 7.05061 7.37698 7.39797 7.41246 Alpha virt. eigenvalues -- 7.47928 7.67424 22.83763 23.08451 23.58293 Alpha virt. eigenvalues -- 23.65034 23.75101 23.87504 43.73043 44.26740 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.383401 0.150361 0.318139 -0.027566 -0.049423 -0.027588 2 C 0.150361 4.973428 -0.060576 0.006396 0.002059 -0.002410 3 C 0.318139 -0.060576 4.844119 0.415203 0.401423 0.416745 4 H -0.027566 0.006396 0.415203 0.533326 -0.018158 -0.020886 5 H -0.049423 0.002059 0.401423 -0.018158 0.531520 -0.014566 6 H -0.027588 -0.002410 0.416745 -0.020886 -0.014566 0.543083 7 C 0.269547 -0.036816 -0.051960 -0.011690 -0.002383 0.006839 8 H -0.005255 -0.022982 0.006912 0.000036 -0.000136 -0.000281 9 H -0.063558 0.010628 -0.005133 0.000042 0.000652 0.000041 10 H -0.035342 0.010790 -0.011088 0.003622 0.000320 0.000081 11 C 0.065200 0.164473 -0.014927 -0.006363 0.004948 -0.004253 12 H 0.002574 -0.016813 -0.011404 0.001177 0.000077 -0.000416 13 H -0.001021 -0.013865 0.001294 0.000263 -0.000190 0.000148 14 H -0.007378 -0.014573 0.002639 0.000278 -0.000164 0.000025 15 C -0.080167 0.333331 -0.012967 0.000106 0.000873 -0.004868 16 H 0.000461 -0.050340 0.001241 -0.000039 0.000531 -0.000464 17 H 0.014967 -0.025541 0.000521 0.000041 -0.000102 0.000249 18 H -0.000150 -0.031885 -0.005947 0.000164 0.000280 -0.000100 19 O -0.035040 0.038212 -0.011382 0.000282 0.011125 -0.000099 20 H 0.001685 -0.003069 0.000295 -0.000020 -0.000967 0.000013 21 H -0.002765 -0.003764 0.001141 -0.000054 -0.000524 -0.000007 22 O -0.091698 0.345286 0.000167 -0.000121 0.000140 0.000041 23 H 0.014838 -0.036645 -0.000220 0.000025 -0.000016 -0.000020 7 8 9 10 11 12 1 C 0.269547 -0.005255 -0.063558 -0.035342 0.065200 0.002574 2 C -0.036816 -0.022982 0.010628 0.010790 0.164473 -0.016813 3 C -0.051960 0.006912 -0.005133 -0.011088 -0.014927 -0.011404 4 H -0.011690 0.000036 0.000042 0.003622 -0.006363 0.001177 5 H -0.002383 -0.000136 0.000652 0.000320 0.004948 0.000077 6 H 0.006839 -0.000281 0.000041 0.000081 -0.004253 -0.000416 7 C 4.854906 0.406353 0.405794 0.414110 -0.000480 0.000773 8 H 0.406353 0.534045 -0.017063 -0.019935 -0.005135 0.000250 9 H 0.405794 -0.017063 0.536233 -0.015186 0.003573 -0.000166 10 H 0.414110 -0.019935 -0.015186 0.532373 -0.005623 0.000484 11 C -0.000480 -0.005135 0.003573 -0.005623 4.982700 0.389946 12 H 0.000773 0.000250 -0.000166 0.000484 0.389946 0.492575 13 H 0.000280 0.000094 -0.000127 0.000291 0.376006 -0.012448 14 H -0.007730 0.000946 0.000172 -0.000117 0.405869 -0.006204 15 C 0.006613 0.000209 0.001303 -0.000169 -0.005746 -0.002469 16 H 0.000275 0.000010 -0.000156 -0.000068 0.005377 -0.000281 17 H -0.000809 -0.000004 -0.000021 0.000026 -0.009888 0.000942 18 H 0.000330 -0.000064 -0.000051 -0.000049 0.000830 -0.001293 19 O -0.004608 -0.001307 0.018757 0.000830 0.000226 -0.000034 20 H -0.000192 0.000020 0.000274 0.000006 -0.000037 0.000002 21 H 0.000086 0.000074 -0.000034 -0.000028 0.000168 -0.000010 22 O 0.000467 0.010585 0.000359 0.000506 -0.032994 0.002835 23 H -0.001071 -0.000483 -0.000038 0.000015 -0.002168 0.000166 13 14 15 16 17 18 1 C -0.001021 -0.007378 -0.080167 0.000461 0.014967 -0.000150 2 C -0.013865 -0.014573 0.333331 -0.050340 -0.025541 -0.031885 3 C 0.001294 0.002639 -0.012967 0.001241 0.000521 -0.005947 4 H 0.000263 0.000278 0.000106 -0.000039 0.000041 0.000164 5 H -0.000190 -0.000164 0.000873 0.000531 -0.000102 0.000280 6 H 0.000148 0.000025 -0.004868 -0.000464 0.000249 -0.000100 7 C 0.000280 -0.007730 0.006613 0.000275 -0.000809 0.000330 8 H 0.000094 0.000946 0.000209 0.000010 -0.000004 -0.000064 9 H -0.000127 0.000172 0.001303 -0.000156 -0.000021 -0.000051 10 H 0.000291 -0.000117 -0.000169 -0.000068 0.000026 -0.000049 11 C 0.376006 0.405869 -0.005746 0.005377 -0.009888 0.000830 12 H -0.012448 -0.006204 -0.002469 -0.000281 0.000942 -0.001293 13 H 0.501463 -0.013303 -0.011957 0.000232 0.001387 -0.001056 14 H -0.013303 0.469251 0.002604 -0.000169 0.000187 -0.000016 15 C -0.011957 0.002604 4.872131 0.400074 0.394997 0.404180 16 H 0.000232 -0.000169 0.400074 0.526834 -0.017353 -0.013090 17 H 0.001387 0.000187 0.394997 -0.017353 0.552043 -0.019951 18 H -0.001056 -0.000016 0.404180 -0.013090 -0.019951 0.555637 19 O -0.000007 -0.000024 -0.019715 0.021915 0.000448 0.000108 20 H 0.000002 0.000001 0.001351 -0.000999 -0.000016 -0.000014 21 H 0.000001 -0.000007 0.001818 -0.001511 -0.000152 0.000033 22 O -0.001308 0.004214 -0.035738 0.000266 -0.004444 0.004447 23 H 0.001642 -0.000168 -0.011125 -0.000510 0.005005 0.000677 19 20 21 22 23 1 C -0.035040 0.001685 -0.002765 -0.091698 0.014838 2 C 0.038212 -0.003069 -0.003764 0.345286 -0.036645 3 C -0.011382 0.000295 0.001141 0.000167 -0.000220 4 H 0.000282 -0.000020 -0.000054 -0.000121 0.000025 5 H 0.011125 -0.000967 -0.000524 0.000140 -0.000016 6 H -0.000099 0.000013 -0.000007 0.000041 -0.000020 7 C -0.004608 -0.000192 0.000086 0.000467 -0.001071 8 H -0.001307 0.000020 0.000074 0.010585 -0.000483 9 H 0.018757 0.000274 -0.000034 0.000359 -0.000038 10 H 0.000830 0.000006 -0.000028 0.000506 0.000015 11 C 0.000226 -0.000037 0.000168 -0.032994 -0.002168 12 H -0.000034 0.000002 -0.000010 0.002835 0.000166 13 H -0.000007 0.000002 0.000001 -0.001308 0.001642 14 H -0.000024 0.000001 -0.000007 0.004214 -0.000168 15 C -0.019715 0.001351 0.001818 -0.035738 -0.011125 16 H 0.021915 -0.000999 -0.001511 0.000266 -0.000510 17 H 0.000448 -0.000016 -0.000152 -0.004444 0.005005 18 H 0.000108 -0.000014 0.000033 0.004447 0.000677 19 O 7.779603 0.307952 0.305749 -0.004313 -0.000047 20 H 0.307952 0.494796 -0.011896 0.000107 0.000016 21 H 0.305749 -0.011896 0.476129 0.006630 -0.000170 22 O -0.004313 0.000107 0.006630 7.766712 0.330044 23 H -0.000047 0.000016 -0.000170 0.330044 0.464147 Mulliken charges: 1 1 C 0.205778 2 C 0.284313 3 C -0.224234 4 H 0.123935 5 H 0.132682 6 H 0.108693 7 C -0.248632 8 H 0.113112 9 H 0.123705 10 H 0.124152 11 C -0.311704 12 H 0.159737 13 H 0.172179 14 H 0.163668 15 C -0.234669 16 H 0.127763 17 H 0.107469 18 H 0.106981 19 O -0.408629 20 H 0.210692 21 H 0.229093 22 O -0.302190 23 H 0.236105 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.205778 2 C 0.284313 3 C 0.141076 7 C 0.112337 11 C 0.183881 15 C 0.107544 19 O 0.031156 22 O -0.066084 Electronic spatial extent (au): = 1108.7877 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9585 Y= -0.9802 Z= -0.6125 Tot= 1.5016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7072 YY= -35.4518 ZZ= -44.5153 XY= -2.7699 XZ= 2.4036 YZ= 2.6173 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5176 YY= 1.7730 ZZ= -7.2905 XY= -2.7699 XZ= 2.4036 YZ= 2.6173 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.9630 YYY= -6.9591 ZZZ= 13.7334 XYY= 7.1176 XXY= 3.5960 XXZ= -5.0108 XZZ= 1.6432 YZZ= 1.6003 YYZ= -4.4167 XYZ= -2.6010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.1470 YYYY= -405.3226 ZZZZ= -328.1785 XXXY= -11.0124 XXXZ= 17.5161 YYYX= -9.7751 YYYZ= 29.9243 ZZZX= 2.6674 ZZZY= 10.1074 XXYY= -162.4669 XXZZ= -136.1824 YYZZ= -116.3279 XXYZ= 15.1472 YYXZ= 0.2497 ZZXY= 1.0087 N-N= 4.352432142668D+02 E-N=-1.763614311435D+03 KE= 3.860560888298D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.534 -7.645 123.131 -0.379 4.742 108.581 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15648 LenP2D= 32156. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001606684 -0.000359214 -0.000159227 2 6 -0.001315133 -0.000693189 -0.000056972 3 6 0.000129228 -0.000212475 -0.000094561 4 1 0.000178647 -0.000187189 0.000002230 5 1 0.000218059 -0.000209347 -0.000248802 6 1 0.000116072 0.000015557 0.000135011 7 6 0.000239897 -0.000201929 0.000001192 8 1 0.000143160 0.000058863 -0.000190658 9 1 0.000252750 -0.000234779 0.000193581 10 1 0.000239927 -0.000069436 -0.000094916 11 6 -0.000236374 0.001276821 0.000125304 12 1 0.000545720 0.000738346 0.000149048 13 1 -0.001113656 0.000854287 0.000136047 14 1 0.000247944 0.000605791 -0.000075294 15 6 -0.000214965 -0.000221505 -0.000045210 16 1 -0.000198323 -0.000374111 0.000305118 17 1 -0.000084522 -0.000265164 -0.000003848 18 1 -0.000081258 0.000086007 -0.000157456 19 8 -0.000070708 -0.000207203 -0.000131736 20 1 0.000049457 0.000033307 0.000047904 21 1 -0.000170601 0.000074611 0.000038110 22 8 -0.000197535 -0.000200081 0.000153128 23 1 -0.000284470 -0.000307968 -0.000027992 ------------------------------------------------------------------- Cartesian Forces: Max 0.001606684 RMS 0.000408614 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 1 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 1 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123991 0.642316 -0.059274 2 6 0 0.288413 -0.745269 -0.184346 3 6 0 -0.044113 1.305792 1.268901 4 1 0 0.406166 2.296351 1.261536 5 1 0 -1.119605 1.431649 1.416907 6 1 0 0.344772 0.733511 2.102768 7 6 0 -0.224100 1.478248 -1.247504 8 1 0 0.015740 0.998491 -2.189003 9 1 0 -1.305692 1.632032 -1.208624 10 1 0 0.251341 2.454872 -1.183706 11 6 0 1.985913 0.030157 -0.239446 12 1 0 2.341563 0.607490 0.600936 13 1 0 2.401541 -0.975662 -0.186538 14 1 0 2.176831 0.463038 -1.209764 15 6 0 0.244591 -1.702813 0.965014 16 1 0 -0.804722 -1.930639 1.146265 17 1 0 0.773101 -2.620084 0.711451 18 1 0 0.679255 -1.296801 1.871932 19 8 0 -2.667993 -0.443549 -0.011982 20 1 0 -3.525352 -0.019011 0.088654 21 1 0 -2.712181 -0.889253 -0.863835 22 8 0 0.062223 -1.259334 -1.409430 23 1 0 0.308316 -2.191533 -1.440911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402879 0.000000 3 C 1.494159 2.535617 0.000000 4 H 2.135414 3.369850 1.088124 0.000000 5 H 2.085351 3.047211 1.092899 1.760633 0.000000 6 H 2.175198 2.724125 1.083546 1.775925 1.761307 7 C 1.493934 2.517340 2.528721 2.713265 2.811260 8 H 2.162019 2.670899 3.472049 3.707168 3.805157 9 H 2.084355 3.040045 2.799312 3.077900 2.639733 10 H 2.136802 3.352759 2.724511 2.455261 3.112822 11 C 1.968236 1.867037 2.832554 3.143912 3.788393 12 H 2.314026 2.581095 2.573957 2.652245 3.650306 13 H 2.796656 2.125652 3.647542 4.096891 4.556825 14 H 2.360067 2.465281 3.433163 3.550157 4.324823 15 C 2.561902 1.496610 3.037664 4.013396 3.448202 16 H 2.989302 2.090591 3.326868 4.398520 3.387828 17 H 3.414471 2.133614 4.048592 4.960703 4.527311 18 H 2.792499 2.164538 2.767742 3.654847 3.299604 19 O 2.996083 2.976757 3.403763 4.310378 2.820567 20 H 3.711731 3.891887 3.907315 4.710986 3.107457 21 H 3.322183 3.079935 4.060219 4.938560 3.622799 22 O 2.333025 1.347685 3.710072 4.460409 4.077534 23 H 3.158100 1.915994 4.438307 5.239647 4.830479 6 7 8 9 10 6 H 0.000000 7 C 3.478874 0.000000 8 H 4.312514 1.083564 0.000000 9 H 3.807452 1.093162 1.763151 0.000000 10 H 3.711162 1.088076 1.785267 1.761261 0.000000 11 C 2.945168 2.827950 2.935988 3.786816 3.127236 12 H 2.501710 3.279874 3.653232 4.198412 3.311615 13 H 3.520298 3.747174 3.687709 4.646322 4.169684 14 H 3.795058 2.607018 2.432269 3.673488 2.770486 15 C 2.690761 3.903083 4.158996 4.271917 4.680106 16 H 3.055147 4.205681 4.514086 4.299895 5.077079 17 H 3.655930 4.650617 4.698970 5.107696 5.442337 18 H 2.070587 4.271747 4.711668 4.691258 4.857477 19 O 3.864504 3.345509 3.744505 2.756057 4.277416 20 H 4.427280 3.863336 4.331554 3.055448 4.690672 21 H 4.558405 3.455838 3.572283 2.907571 4.479727 22 O 4.048060 2.757273 2.389073 3.204920 3.725861 23 H 4.595092 3.713241 3.289604 4.156757 4.653867 11 12 13 14 15 11 C 0.000000 12 H 1.079834 0.000000 13 H 1.089596 1.769204 0.000000 14 H 1.079515 1.823908 1.779703 0.000000 15 C 2.736076 3.141233 2.550932 3.626861 0.000000 16 H 3.681380 4.079043 3.601176 4.491126 1.088951 17 H 3.065762 3.590198 2.482403 3.894504 1.088578 18 H 2.815331 2.829315 2.703091 3.851833 1.084563 19 O 4.683479 5.155192 5.100372 5.072366 3.320153 20 H 5.521241 5.922468 6.009907 5.867977 4.220862 21 H 4.827760 5.470478 5.159104 5.084368 3.570585 22 O 2.594654 3.566790 2.654872 2.734592 2.422378 23 H 3.032121 4.017183 2.726423 3.254462 2.455888 16 17 18 19 20 16 H 0.000000 17 H 1.775929 0.000000 18 H 1.769330 1.762555 0.000000 19 O 2.650425 4.135431 3.934621 0.000000 20 H 3.489225 5.062624 4.742525 0.961990 0.000000 21 H 2.960302 4.198153 4.376340 0.962424 1.525059 22 O 2.780974 2.618229 3.339081 3.173711 4.080852 23 H 2.828498 2.243289 3.451531 3.735733 4.664379 21 22 23 21 H 0.000000 22 O 2.851658 0.000000 23 H 3.339513 0.964649 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9244940 1.6319413 1.4005912 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2941012864 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2602621825 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.06D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000202 -0.001932 -0.000100 Rot= 1.000000 0.000060 -0.000006 0.000096 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1566 1040. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 1563 236. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -388.113039987 A.U. after 9 cycles NFock= 9 Conv=0.61D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28238275D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20214 -19.14236 -10.32406 -10.28375 -10.24169 Alpha occ. eigenvalues -- -10.20418 -10.20054 -10.19661 -1.12061 -1.02780 Alpha occ. eigenvalues -- -0.89743 -0.79338 -0.75171 -0.73350 -0.69755 Alpha occ. eigenvalues -- -0.60872 -0.54868 -0.54170 -0.52533 -0.50641 Alpha occ. eigenvalues -- -0.49007 -0.47848 -0.44811 -0.43666 -0.42352 Alpha occ. eigenvalues -- -0.42185 -0.41892 -0.41618 -0.40666 -0.40491 Alpha occ. eigenvalues -- -0.38156 -0.33416 -0.33032 Alpha virt. eigenvalues -- -0.06463 -0.01028 0.00279 0.02791 0.04258 Alpha virt. eigenvalues -- 0.06069 0.06529 0.07359 0.08326 0.08909 Alpha virt. eigenvalues -- 0.09868 0.10793 0.11607 0.12134 0.12478 Alpha virt. eigenvalues -- 0.13637 0.13853 0.14382 0.16081 0.17348 Alpha virt. eigenvalues -- 0.18201 0.19781 0.20456 0.20598 0.22054 Alpha virt. eigenvalues -- 0.23080 0.24519 0.26140 0.27857 0.29387 Alpha virt. eigenvalues -- 0.30054 0.31176 0.31495 0.32271 0.35246 Alpha virt. eigenvalues -- 0.36510 0.37525 0.38221 0.39423 0.39894 Alpha virt. eigenvalues -- 0.40425 0.41024 0.41600 0.42669 0.42986 Alpha virt. eigenvalues -- 0.43238 0.43863 0.44750 0.45158 0.45552 Alpha virt. eigenvalues -- 0.45918 0.46873 0.47117 0.47918 0.49088 Alpha virt. eigenvalues -- 0.50467 0.51618 0.52233 0.53066 0.55075 Alpha virt. eigenvalues -- 0.56431 0.57517 0.58812 0.59748 0.61040 Alpha virt. eigenvalues -- 0.63856 0.65281 0.67347 0.68307 0.70530 Alpha virt. eigenvalues -- 0.71519 0.72766 0.73473 0.75329 0.77955 Alpha virt. eigenvalues -- 0.78711 0.79329 0.80828 0.82538 0.84446 Alpha virt. eigenvalues -- 0.84857 0.87146 0.87421 0.90016 0.90566 Alpha virt. eigenvalues -- 0.92210 0.93102 0.95009 0.95357 0.95816 Alpha virt. eigenvalues -- 0.98457 1.00704 1.01194 1.01336 1.02980 Alpha virt. eigenvalues -- 1.03615 1.05573 1.05953 1.07462 1.09076 Alpha virt. eigenvalues -- 1.10802 1.11642 1.13912 1.14909 1.15154 Alpha virt. eigenvalues -- 1.16605 1.18560 1.19663 1.19863 1.21330 Alpha virt. eigenvalues -- 1.23279 1.23647 1.25095 1.26080 1.27445 Alpha virt. eigenvalues -- 1.28263 1.29626 1.31415 1.33244 1.33586 Alpha virt. eigenvalues -- 1.35880 1.38304 1.38632 1.39514 1.40637 Alpha virt. eigenvalues -- 1.41124 1.41785 1.44256 1.45487 1.45936 Alpha virt. eigenvalues -- 1.47807 1.47878 1.50001 1.50461 1.51035 Alpha virt. eigenvalues -- 1.51649 1.53024 1.53798 1.54377 1.55374 Alpha virt. eigenvalues -- 1.56163 1.58301 1.60216 1.60861 1.61484 Alpha virt. eigenvalues -- 1.64741 1.68956 1.70302 1.71607 1.73214 Alpha virt. eigenvalues -- 1.74345 1.79120 1.81271 1.83381 1.86703 Alpha virt. eigenvalues -- 1.88441 1.91248 1.93936 1.94670 1.96137 Alpha virt. eigenvalues -- 1.97984 1.98726 2.01500 2.04834 2.06352 Alpha virt. eigenvalues -- 2.08783 2.13966 2.14720 2.18907 2.20635 Alpha virt. eigenvalues -- 2.24354 2.26603 2.29070 2.33468 2.36572 Alpha virt. eigenvalues -- 2.38506 2.41560 2.42329 2.46001 2.46157 Alpha virt. eigenvalues -- 2.49954 2.52263 2.53396 2.55746 2.56643 Alpha virt. eigenvalues -- 2.57825 2.59937 2.60921 2.61249 2.62544 Alpha virt. eigenvalues -- 2.65852 2.67501 2.71266 2.71715 2.72576 Alpha virt. eigenvalues -- 2.75888 2.76799 2.77142 2.78856 2.80372 Alpha virt. eigenvalues -- 2.81700 2.82713 2.84593 2.86268 2.87829 Alpha virt. eigenvalues -- 2.90532 2.91408 2.91848 2.93455 2.93520 Alpha virt. eigenvalues -- 2.95949 2.96686 2.98850 2.99393 3.00431 Alpha virt. eigenvalues -- 3.01185 3.02176 3.03414 3.04714 3.05581 Alpha virt. eigenvalues -- 3.06681 3.07774 3.08897 3.10997 3.12786 Alpha virt. eigenvalues -- 3.14040 3.15985 3.16543 3.17366 3.18810 Alpha virt. eigenvalues -- 3.20954 3.22544 3.24160 3.25015 3.25700 Alpha virt. eigenvalues -- 3.27882 3.28947 3.30083 3.31003 3.31990 Alpha virt. eigenvalues -- 3.33283 3.33891 3.35212 3.35667 3.36462 Alpha virt. eigenvalues -- 3.38991 3.39229 3.40273 3.42003 3.43092 Alpha virt. eigenvalues -- 3.43477 3.43781 3.45599 3.46384 3.48481 Alpha virt. eigenvalues -- 3.49987 3.50713 3.51775 3.53288 3.55863 Alpha virt. eigenvalues -- 3.56463 3.58077 3.59488 3.60214 3.61178 Alpha virt. eigenvalues -- 3.61891 3.63347 3.65789 3.67275 3.67639 Alpha virt. eigenvalues -- 3.69178 3.69721 3.71492 3.73739 3.74492 Alpha virt. eigenvalues -- 3.75192 3.76562 3.80774 3.82291 3.82887 Alpha virt. eigenvalues -- 3.85367 3.86757 3.88773 3.89425 3.91087 Alpha virt. eigenvalues -- 3.92571 3.93432 3.94948 3.95280 3.96591 Alpha virt. eigenvalues -- 3.98115 3.99575 3.99980 4.00639 4.01448 Alpha virt. eigenvalues -- 4.02942 4.04119 4.04361 4.06340 4.06556 Alpha virt. eigenvalues -- 4.07942 4.08932 4.09573 4.09810 4.11046 Alpha virt. eigenvalues -- 4.11551 4.13468 4.14315 4.15212 4.16639 Alpha virt. eigenvalues -- 4.17573 4.18212 4.18626 4.20722 4.22226 Alpha virt. eigenvalues -- 4.23524 4.24647 4.26022 4.26722 4.30427 Alpha virt. eigenvalues -- 4.31908 4.32429 4.34744 4.37069 4.39256 Alpha virt. eigenvalues -- 4.40141 4.43340 4.45591 4.46854 4.48898 Alpha virt. eigenvalues -- 4.51289 4.52765 4.54005 4.57024 4.59514 Alpha virt. eigenvalues -- 4.60419 4.62557 4.64887 4.65890 4.66262 Alpha virt. eigenvalues -- 4.67130 4.69817 4.70854 4.72586 4.73328 Alpha virt. eigenvalues -- 4.75079 4.78331 4.79364 4.83931 4.85488 Alpha virt. eigenvalues -- 4.87185 4.92151 4.97796 5.00689 5.05036 Alpha virt. eigenvalues -- 5.06198 5.08354 5.10661 5.11278 5.14469 Alpha virt. eigenvalues -- 5.17159 5.17291 5.18473 5.20681 5.21981 Alpha virt. eigenvalues -- 5.23267 5.24304 5.26045 5.28998 5.29978 Alpha virt. eigenvalues -- 5.30861 5.32799 5.33227 5.34558 5.35210 Alpha virt. eigenvalues -- 5.37465 5.39045 5.39867 5.41440 5.42708 Alpha virt. eigenvalues -- 5.43796 5.49166 5.52956 5.53941 5.57497 Alpha virt. eigenvalues -- 5.58090 5.59302 5.62738 5.64211 5.65770 Alpha virt. eigenvalues -- 5.67631 5.69127 5.70296 5.73670 5.77204 Alpha virt. eigenvalues -- 5.90514 5.94374 6.12270 6.15205 6.40075 Alpha virt. eigenvalues -- 6.43406 6.45656 6.53687 6.55803 6.60222 Alpha virt. eigenvalues -- 6.63778 6.72211 6.75733 6.77452 6.86398 Alpha virt. eigenvalues -- 6.91213 7.04669 7.37866 7.39862 7.41516 Alpha virt. eigenvalues -- 7.47478 7.67586 22.84995 23.11043 23.58484 Alpha virt. eigenvalues -- 23.65055 23.75153 23.87286 43.73051 44.25729 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.364875 0.133193 0.322573 -0.029599 -0.050625 -0.024431 2 C 0.133193 5.033654 -0.065497 0.008207 0.000802 -0.004904 3 C 0.322573 -0.065497 4.848463 0.416173 0.403777 0.414145 4 H -0.029599 0.008207 0.416173 0.536368 -0.019091 -0.021044 5 H -0.050625 0.000802 0.403777 -0.019091 0.535555 -0.014901 6 H -0.024431 -0.004904 0.414145 -0.021044 -0.014901 0.545730 7 C 0.272349 -0.039798 -0.054301 -0.012219 -0.002048 0.007195 8 H -0.001613 -0.026008 0.007324 0.000036 -0.000142 -0.000293 9 H -0.066277 0.010602 -0.005008 -0.000050 0.001016 0.000033 10 H -0.037497 0.012824 -0.011445 0.003696 0.000247 0.000080 11 C 0.086918 0.138252 -0.014972 -0.006485 0.005169 -0.004427 12 H -0.001327 -0.012164 -0.011261 0.001301 0.000049 -0.000419 13 H -0.005230 -0.008692 0.001366 0.000274 -0.000205 0.000155 14 H -0.007007 -0.014359 0.002733 0.000282 -0.000170 0.000022 15 C -0.079875 0.334105 -0.013153 0.000051 0.000891 -0.004304 16 H 0.001359 -0.050633 0.001368 -0.000035 0.000534 -0.000482 17 H 0.013473 -0.023672 0.000551 0.000040 -0.000106 0.000234 18 H 0.004126 -0.036441 -0.006696 0.000208 0.000235 -0.000036 19 O -0.038522 0.041374 -0.011505 0.000270 0.011312 -0.000085 20 H 0.001848 -0.003196 0.000330 -0.000019 -0.000998 0.000013 21 H -0.002578 -0.003811 0.001129 -0.000053 -0.000529 -0.000008 22 O -0.087998 0.350741 0.000322 -0.000123 0.000132 0.000042 23 H 0.014417 -0.036007 -0.000239 0.000026 -0.000020 -0.000019 7 8 9 10 11 12 1 C 0.272349 -0.001613 -0.066277 -0.037497 0.086918 -0.001327 2 C -0.039798 -0.026008 0.010602 0.012824 0.138252 -0.012164 3 C -0.054301 0.007324 -0.005008 -0.011445 -0.014972 -0.011261 4 H -0.012219 0.000036 -0.000050 0.003696 -0.006485 0.001301 5 H -0.002048 -0.000142 0.001016 0.000247 0.005169 0.000049 6 H 0.007195 -0.000293 0.000033 0.000080 -0.004427 -0.000419 7 C 4.859024 0.404255 0.408005 0.415340 -0.000747 0.000755 8 H 0.404255 0.536642 -0.017492 -0.019925 -0.005047 0.000226 9 H 0.408005 -0.017492 0.540773 -0.016153 0.003835 -0.000181 10 H 0.415340 -0.019925 -0.016153 0.534628 -0.005831 0.000507 11 C -0.000747 -0.005047 0.003835 -0.005831 4.982385 0.388789 12 H 0.000755 0.000226 -0.000181 0.000507 0.388789 0.493165 13 H 0.000395 0.000090 -0.000140 0.000307 0.375028 -0.012355 14 H -0.007872 0.000934 0.000164 -0.000024 0.405792 -0.006198 15 C 0.006572 0.000055 0.001435 -0.000135 -0.005679 -0.002181 16 H 0.000225 0.000012 -0.000158 -0.000067 0.005223 -0.000279 17 H -0.000812 -0.000004 -0.000025 0.000026 -0.010020 0.000929 18 H 0.000414 -0.000059 -0.000054 -0.000046 0.001287 -0.001265 19 O -0.004534 -0.001294 0.019144 0.000786 0.000167 -0.000033 20 H -0.000232 0.000022 0.000250 0.000008 -0.000035 0.000002 21 H 0.000050 0.000083 -0.000035 -0.000027 0.000172 -0.000009 22 O 0.000392 0.010515 0.000409 0.000426 -0.032442 0.002627 23 H -0.001045 -0.000461 -0.000056 0.000020 -0.002337 0.000170 13 14 15 16 17 18 1 C -0.005230 -0.007007 -0.079875 0.001359 0.013473 0.004126 2 C -0.008692 -0.014359 0.334105 -0.050633 -0.023672 -0.036441 3 C 0.001366 0.002733 -0.013153 0.001368 0.000551 -0.006696 4 H 0.000274 0.000282 0.000051 -0.000035 0.000040 0.000208 5 H -0.000205 -0.000170 0.000891 0.000534 -0.000106 0.000235 6 H 0.000155 0.000022 -0.004304 -0.000482 0.000234 -0.000036 7 C 0.000395 -0.007872 0.006572 0.000225 -0.000812 0.000414 8 H 0.000090 0.000934 0.000055 0.000012 -0.000004 -0.000059 9 H -0.000140 0.000164 0.001435 -0.000158 -0.000025 -0.000054 10 H 0.000307 -0.000024 -0.000135 -0.000067 0.000026 -0.000046 11 C 0.375028 0.405792 -0.005679 0.005223 -0.010020 0.001287 12 H -0.012355 -0.006198 -0.002181 -0.000279 0.000929 -0.001265 13 H 0.500947 -0.013194 -0.012158 0.000277 0.001212 -0.001186 14 H -0.013194 0.468368 0.002354 -0.000163 0.000203 -0.000008 15 C -0.012158 0.002354 4.870072 0.398287 0.394701 0.406107 16 H 0.000277 -0.000163 0.398287 0.525106 -0.016714 -0.012824 17 H 0.001212 0.000203 0.394701 -0.016714 0.549809 -0.019611 18 H -0.001186 -0.000008 0.406107 -0.012824 -0.019611 0.551867 19 O -0.000007 -0.000021 -0.019518 0.021914 0.000456 0.000075 20 H 0.000002 0.000001 0.001320 -0.000984 -0.000016 -0.000013 21 H 0.000001 -0.000007 0.001714 -0.001522 -0.000149 0.000033 22 O -0.001435 0.004328 -0.037301 0.000334 -0.004414 0.004250 23 H 0.001608 -0.000127 -0.011116 -0.000493 0.005139 0.000664 19 20 21 22 23 1 C -0.038522 0.001848 -0.002578 -0.087998 0.014417 2 C 0.041374 -0.003196 -0.003811 0.350741 -0.036007 3 C -0.011505 0.000330 0.001129 0.000322 -0.000239 4 H 0.000270 -0.000019 -0.000053 -0.000123 0.000026 5 H 0.011312 -0.000998 -0.000529 0.000132 -0.000020 6 H -0.000085 0.000013 -0.000008 0.000042 -0.000019 7 C -0.004534 -0.000232 0.000050 0.000392 -0.001045 8 H -0.001294 0.000022 0.000083 0.010515 -0.000461 9 H 0.019144 0.000250 -0.000035 0.000409 -0.000056 10 H 0.000786 0.000008 -0.000027 0.000426 0.000020 11 C 0.000167 -0.000035 0.000172 -0.032442 -0.002337 12 H -0.000033 0.000002 -0.000009 0.002627 0.000170 13 H -0.000007 0.000002 0.000001 -0.001435 0.001608 14 H -0.000021 0.000001 -0.000007 0.004328 -0.000127 15 C -0.019518 0.001320 0.001714 -0.037301 -0.011116 16 H 0.021914 -0.000984 -0.001522 0.000334 -0.000493 17 H 0.000456 -0.000016 -0.000149 -0.004414 0.005139 18 H 0.000075 -0.000013 0.000033 0.004250 0.000664 19 O 7.778699 0.308226 0.305561 -0.004589 -0.000053 20 H 0.308226 0.494792 -0.011801 0.000112 0.000016 21 H 0.305561 -0.011801 0.476853 0.006451 -0.000159 22 O -0.004589 0.000112 0.006451 7.748177 0.329191 23 H -0.000053 0.000016 -0.000159 0.329191 0.462488 Mulliken charges: 1 1 C 0.217447 2 C 0.261430 3 C -0.226175 4 H 0.121786 5 H 0.129115 6 H 0.107704 7 C -0.251363 8 H 0.112145 9 H 0.119963 10 H 0.122253 11 C -0.304996 12 H 0.159152 13 H 0.172940 14 H 0.163971 15 C -0.232242 16 H 0.129713 17 H 0.108771 18 H 0.108973 19 O -0.407822 20 H 0.210353 21 H 0.228639 22 O -0.290147 23 H 0.238390 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217447 2 C 0.261430 3 C 0.132430 7 C 0.102997 11 C 0.191067 15 C 0.115215 19 O 0.031171 22 O -0.051757 Electronic spatial extent (au): = 1108.9410 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0294 Y= -1.3221 Z= -0.6803 Tot= 1.8084 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7373 YY= -35.4438 ZZ= -44.4973 XY= -2.6951 XZ= 2.3952 YZ= 2.7078 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4888 YY= 1.7823 ZZ= -7.2711 XY= -2.6951 XZ= 2.3952 YZ= 2.7078 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6538 YYY= -8.3595 ZZZ= 13.4693 XYY= 7.2189 XXY= 3.4940 XXZ= -5.0250 XZZ= 1.8004 YZZ= 0.8715 YYZ= -4.5117 XYZ= -2.6213 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.9967 YYYY= -405.9251 ZZZZ= -328.2362 XXXY= -12.5765 XXXZ= 17.4624 YYYX= -11.5531 YYYZ= 30.4629 ZZZX= 2.4531 ZZZY= 10.5909 XXYY= -162.8019 XXZZ= -135.9903 YYZZ= -116.4027 XXYZ= 15.2296 YYXZ= 0.1950 ZZXY= 0.5064 N-N= 4.352602621825D+02 E-N=-1.763620594603D+03 KE= 3.860552984842D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.324 -6.119 122.942 -0.178 4.723 108.494 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003428621 -0.000765651 -0.000326814 2 6 -0.002730305 -0.001416905 -0.000130826 3 6 0.000362917 -0.000505912 -0.000225460 4 1 0.000379296 -0.000340561 0.000002194 5 1 0.000413957 -0.000472273 -0.000557354 6 1 0.000258001 0.000033307 0.000285041 7 6 0.000497735 -0.000399558 0.000030177 8 1 0.000292048 0.000158289 -0.000369251 9 1 0.000618738 -0.000523646 0.000438371 10 1 0.000449369 -0.000195737 -0.000193428 11 6 -0.000658323 0.002798708 0.000331170 12 1 0.001192198 0.001527921 0.000270320 13 1 -0.002337379 0.001791708 0.000294042 14 1 0.000579825 0.001258626 -0.000189575 15 6 -0.000497605 -0.000572736 -0.000037154 16 1 -0.000305519 -0.000746370 0.000621315 17 1 -0.000256298 -0.000471135 0.000012970 18 1 -0.000223858 0.000144081 -0.000435749 19 8 -0.000098287 -0.000289729 -0.000009621 20 1 0.000027368 0.000044355 0.000076624 21 1 -0.000304460 0.000023116 -0.000132087 22 8 -0.000457240 -0.000443690 0.000313834 23 1 -0.000630801 -0.000636210 -0.000068738 ------------------------------------------------------------------- Cartesian Forces: Max 0.003428621 RMS 0.000867027 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 2 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 0.19992 # OF POINTS ALONG THE PATH = 2 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147124 0.636438 -0.061655 2 6 0 0.267555 -0.755356 -0.184876 3 6 0 -0.040547 1.302471 1.267740 4 1 0 0.408896 2.293649 1.261677 5 1 0 -1.116374 1.427802 1.412285 6 1 0 0.346684 0.733867 2.104966 7 6 0 -0.219365 1.475744 -1.247677 8 1 0 0.017864 0.999785 -2.191791 9 1 0 -1.300995 1.627752 -1.204927 10 1 0 0.254538 2.453245 -1.185288 11 6 0 1.983046 0.051379 -0.237532 12 1 0 2.350153 0.619006 0.603283 13 1 0 2.383655 -0.962595 -0.184233 14 1 0 2.180763 0.472408 -1.211210 15 6 0 0.241243 -1.707408 0.965042 16 1 0 -0.807112 -1.936080 1.150783 17 1 0 0.771145 -2.623609 0.711603 18 1 0 0.677585 -1.295734 1.868687 19 8 0 -2.668876 -0.445586 -0.011965 20 1 0 -3.525071 -0.018810 0.089178 21 1 0 -2.714329 -0.889121 -0.864820 22 8 0 0.058847 -1.263225 -1.407789 23 1 0 0.303568 -2.196022 -1.441481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.402418 0.000000 3 C 1.498703 2.537651 0.000000 4 H 2.136839 3.377710 1.088333 0.000000 5 H 2.096470 3.038480 1.092705 1.760347 0.000000 6 H 2.177972 2.732658 1.083608 1.774240 1.761219 7 C 1.498465 2.518818 2.527711 2.713032 2.807548 8 H 2.164765 2.677792 3.473238 3.708562 3.802507 9 H 2.094474 3.029860 2.794390 3.074294 2.631323 10 H 2.138896 3.360968 2.725564 2.457018 3.110999 11 C 1.934900 1.896445 2.815316 3.123036 3.771319 12 H 2.301257 2.616731 2.573728 2.646959 3.650403 13 H 2.752091 2.126224 3.621534 4.073507 4.529136 14 H 2.341809 2.494219 3.430512 3.545646 4.320488 15 C 2.560581 1.493120 3.038158 4.015539 3.445678 16 H 2.999737 2.081587 3.330092 4.402451 3.388175 17 H 3.408113 2.132521 4.047497 4.961172 4.524115 18 H 2.782247 2.162697 2.761797 3.650250 3.293060 19 O 3.017135 2.957784 3.406092 4.312570 2.819280 20 H 3.733245 3.873193 3.908542 4.711509 3.105660 21 H 3.340706 3.061347 4.062019 4.940298 3.620332 22 O 2.329933 1.340524 3.708251 4.460934 4.071313 23 H 3.154555 1.912033 4.438214 5.241688 4.826211 6 7 8 9 10 6 H 0.000000 7 C 3.480088 0.000000 8 H 4.317517 1.083589 0.000000 9 H 3.803849 1.093095 1.762848 0.000000 10 H 3.713559 1.088110 1.783706 1.761110 0.000000 11 C 2.937817 2.810663 2.929257 3.769049 3.107240 12 H 2.506418 3.280622 3.660192 4.197389 3.309837 13 H 3.502523 3.721845 3.671266 4.618263 4.147675 14 H 3.798582 2.601659 2.432653 3.668446 2.763101 15 C 2.696362 3.903939 4.164659 4.267382 4.683495 16 H 3.061099 4.211722 4.524676 4.300487 5.084339 17 H 3.659818 4.650224 4.703840 5.103030 5.444218 18 H 2.069928 4.265834 4.710852 4.680668 4.853923 19 O 3.868606 3.349418 3.749575 2.755538 4.280918 20 H 4.429494 3.866338 4.335060 3.054896 4.692629 21 H 4.563279 3.458903 3.576828 2.906516 4.481995 22 O 4.051008 2.757715 2.395319 3.201260 3.728264 23 H 4.600368 3.713877 3.295114 4.153531 4.656578 11 12 13 14 15 11 C 0.000000 12 H 1.078859 0.000000 13 H 1.091545 1.767135 0.000000 14 H 1.079077 1.828269 1.776255 0.000000 15 C 2.751979 3.160786 2.542736 3.639973 0.000000 16 H 3.696268 4.098359 3.593179 4.506354 1.088963 17 H 3.086279 3.608261 2.482272 3.907627 1.088325 18 H 2.820479 2.839887 2.690007 3.856376 1.084640 19 O 4.683828 5.167450 5.081835 5.079361 3.318966 20 H 5.518245 5.932063 5.989869 5.872721 4.219435 21 H 4.831497 5.484410 5.143737 5.092708 3.571189 22 O 2.607724 3.582916 2.644277 2.748380 2.420927 23 H 3.053023 4.036576 2.725578 3.270689 2.456415 16 17 18 19 20 16 H 0.000000 17 H 1.776646 0.000000 18 H 1.769112 1.763760 0.000000 19 O 2.653247 4.135345 3.931719 0.000000 20 H 3.491451 5.062595 4.739147 0.961997 0.000000 21 H 2.965848 4.200248 4.375211 0.962367 1.524748 22 O 2.783686 2.617218 3.334545 3.171330 4.078474 23 H 2.832139 2.244377 3.450742 3.734027 4.662793 21 22 23 21 H 0.000000 22 O 2.850486 0.000000 23 H 3.338896 0.964952 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9252322 1.6321079 1.4004560 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3593524040 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3255717577 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.11D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000174 -0.001916 -0.000027 Rot= 1.000000 0.000057 -0.000018 0.000114 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7441875. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 1563. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1566 1111. Iteration 1 A^-1*A deviation from unit magnitude is 8.55D-15 for 1563. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1546 749. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -388.113954279 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28167539D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20712 -19.14235 -10.32780 -10.27934 -10.24185 Alpha occ. eigenvalues -- -10.20550 -10.19885 -10.19497 -1.12673 -1.02784 Alpha occ. eigenvalues -- -0.89671 -0.79314 -0.75116 -0.73189 -0.69871 Alpha occ. eigenvalues -- -0.61158 -0.54899 -0.54318 -0.52476 -0.50774 Alpha occ. eigenvalues -- -0.48913 -0.47953 -0.44743 -0.43607 -0.42333 Alpha occ. eigenvalues -- -0.42255 -0.41737 -0.41478 -0.40664 -0.40495 Alpha occ. eigenvalues -- -0.38227 -0.33425 -0.33192 Alpha virt. eigenvalues -- -0.05489 -0.01731 0.00102 0.02755 0.04241 Alpha virt. eigenvalues -- 0.06077 0.06540 0.07389 0.08359 0.08866 Alpha virt. eigenvalues -- 0.09852 0.10812 0.11535 0.12170 0.12478 Alpha virt. eigenvalues -- 0.13660 0.13950 0.14420 0.16035 0.17337 Alpha virt. eigenvalues -- 0.18119 0.19957 0.20488 0.20774 0.21959 Alpha virt. eigenvalues -- 0.23070 0.24608 0.26050 0.27753 0.29298 Alpha virt. eigenvalues -- 0.30140 0.31035 0.31649 0.32233 0.35298 Alpha virt. eigenvalues -- 0.36585 0.37427 0.38218 0.39429 0.39846 Alpha virt. eigenvalues -- 0.40521 0.41028 0.41730 0.42555 0.42959 Alpha virt. eigenvalues -- 0.43205 0.43781 0.44813 0.45035 0.45540 Alpha virt. eigenvalues -- 0.45784 0.46904 0.47165 0.47914 0.49171 Alpha virt. eigenvalues -- 0.50566 0.51588 0.52316 0.52974 0.54907 Alpha virt. eigenvalues -- 0.56647 0.57336 0.58678 0.59742 0.61107 Alpha virt. eigenvalues -- 0.64079 0.65036 0.67617 0.68819 0.70726 Alpha virt. eigenvalues -- 0.71654 0.72822 0.73402 0.75311 0.77981 Alpha virt. eigenvalues -- 0.78810 0.79401 0.81029 0.82480 0.84329 Alpha virt. eigenvalues -- 0.84845 0.87109 0.87364 0.89994 0.90572 Alpha virt. eigenvalues -- 0.92352 0.93017 0.94993 0.95234 0.95356 Alpha virt. eigenvalues -- 0.98480 1.00523 1.01062 1.01417 1.03189 Alpha virt. eigenvalues -- 1.03467 1.05365 1.05915 1.07627 1.09096 Alpha virt. eigenvalues -- 1.10825 1.11965 1.13778 1.15092 1.15257 Alpha virt. eigenvalues -- 1.16597 1.18528 1.19696 1.19852 1.21552 Alpha virt. eigenvalues -- 1.23446 1.23542 1.25158 1.25870 1.27671 Alpha virt. eigenvalues -- 1.28335 1.29557 1.31413 1.33013 1.33581 Alpha virt. eigenvalues -- 1.36045 1.38049 1.38674 1.39482 1.40752 Alpha virt. eigenvalues -- 1.41097 1.41780 1.44270 1.45298 1.46059 Alpha virt. eigenvalues -- 1.47915 1.48097 1.50074 1.50941 1.51017 Alpha virt. eigenvalues -- 1.51557 1.52916 1.54221 1.54826 1.55465 Alpha virt. eigenvalues -- 1.56498 1.58481 1.60365 1.61466 1.62065 Alpha virt. eigenvalues -- 1.64739 1.69163 1.69375 1.71230 1.72712 Alpha virt. eigenvalues -- 1.74030 1.78822 1.81424 1.83111 1.86201 Alpha virt. eigenvalues -- 1.88345 1.91264 1.94132 1.94574 1.96311 Alpha virt. eigenvalues -- 1.98041 1.98390 2.01238 2.04423 2.06223 Alpha virt. eigenvalues -- 2.09165 2.13863 2.15222 2.18608 2.20509 Alpha virt. eigenvalues -- 2.24451 2.26377 2.29442 2.33941 2.36499 Alpha virt. eigenvalues -- 2.38947 2.41725 2.42743 2.46268 2.46949 Alpha virt. eigenvalues -- 2.49629 2.52581 2.54133 2.56336 2.56512 Alpha virt. eigenvalues -- 2.58004 2.60233 2.60814 2.61348 2.62515 Alpha virt. eigenvalues -- 2.65224 2.67626 2.71284 2.71662 2.72667 Alpha virt. eigenvalues -- 2.75732 2.77160 2.77697 2.78938 2.80505 Alpha virt. eigenvalues -- 2.82047 2.83254 2.84594 2.86894 2.88130 Alpha virt. eigenvalues -- 2.89959 2.91650 2.91933 2.92945 2.93370 Alpha virt. eigenvalues -- 2.95978 2.96965 2.98724 2.99521 3.00016 Alpha virt. eigenvalues -- 3.00999 3.02207 3.03638 3.04823 3.05413 Alpha virt. eigenvalues -- 3.06495 3.07887 3.08580 3.11418 3.13500 Alpha virt. eigenvalues -- 3.14590 3.16265 3.16787 3.17204 3.18844 Alpha virt. eigenvalues -- 3.20572 3.22608 3.23910 3.25102 3.25791 Alpha virt. eigenvalues -- 3.27886 3.28864 3.29996 3.30723 3.32033 Alpha virt. eigenvalues -- 3.33159 3.33727 3.35575 3.35813 3.36452 Alpha virt. eigenvalues -- 3.38954 3.39468 3.40964 3.41633 3.42785 Alpha virt. eigenvalues -- 3.43614 3.43744 3.45708 3.46285 3.48023 Alpha virt. eigenvalues -- 3.50322 3.50477 3.52161 3.53515 3.55523 Alpha virt. eigenvalues -- 3.56516 3.58028 3.59525 3.60076 3.61197 Alpha virt. eigenvalues -- 3.62971 3.63577 3.65520 3.67306 3.67710 Alpha virt. eigenvalues -- 3.69302 3.69914 3.71311 3.73770 3.74658 Alpha virt. eigenvalues -- 3.75474 3.76308 3.80264 3.81525 3.82542 Alpha virt. eigenvalues -- 3.85074 3.86584 3.88876 3.89514 3.91502 Alpha virt. eigenvalues -- 3.92341 3.93529 3.94845 3.95193 3.97224 Alpha virt. eigenvalues -- 3.98203 3.99707 4.00032 4.00759 4.01601 Alpha virt. eigenvalues -- 4.03060 4.04146 4.04642 4.06166 4.06370 Alpha virt. eigenvalues -- 4.07490 4.08957 4.09485 4.09782 4.10936 Alpha virt. eigenvalues -- 4.11537 4.14077 4.14453 4.15086 4.16647 Alpha virt. eigenvalues -- 4.17757 4.18420 4.18704 4.20795 4.22888 Alpha virt. eigenvalues -- 4.23751 4.24173 4.25833 4.27005 4.30862 Alpha virt. eigenvalues -- 4.31711 4.32198 4.34038 4.37108 4.38231 Alpha virt. eigenvalues -- 4.40676 4.42661 4.45519 4.47451 4.49268 Alpha virt. eigenvalues -- 4.51437 4.53051 4.54950 4.57316 4.59693 Alpha virt. eigenvalues -- 4.60064 4.62506 4.65035 4.65779 4.66747 Alpha virt. eigenvalues -- 4.67537 4.69546 4.70843 4.72829 4.73709 Alpha virt. eigenvalues -- 4.75375 4.78622 4.79188 4.83760 4.85601 Alpha virt. eigenvalues -- 4.87037 4.92484 4.96770 5.00179 5.04432 Alpha virt. eigenvalues -- 5.05869 5.08519 5.10498 5.11310 5.15325 Alpha virt. eigenvalues -- 5.16514 5.16950 5.18635 5.20423 5.21564 Alpha virt. eigenvalues -- 5.23197 5.23657 5.26105 5.28768 5.30235 Alpha virt. eigenvalues -- 5.31013 5.33179 5.33466 5.34546 5.35151 Alpha virt. eigenvalues -- 5.37463 5.39176 5.39849 5.41667 5.42870 Alpha virt. eigenvalues -- 5.43915 5.49480 5.52142 5.54128 5.57307 Alpha virt. eigenvalues -- 5.58339 5.59421 5.62467 5.64634 5.66091 Alpha virt. eigenvalues -- 5.67636 5.69443 5.70440 5.73822 5.77730 Alpha virt. eigenvalues -- 5.90633 5.95771 6.12406 6.15906 6.40043 Alpha virt. eigenvalues -- 6.43352 6.45337 6.53709 6.55731 6.60110 Alpha virt. eigenvalues -- 6.63294 6.72226 6.75774 6.77836 6.86295 Alpha virt. eigenvalues -- 6.91109 7.04293 7.37995 7.39897 7.41688 Alpha virt. eigenvalues -- 7.47025 7.67690 22.86323 23.13193 23.58719 Alpha virt. eigenvalues -- 23.64975 23.75305 23.86748 43.73051 44.24609 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.340674 0.118523 0.325717 -0.031721 -0.050986 -0.021441 2 C 0.118523 5.083930 -0.067624 0.009682 -0.000522 -0.007172 3 C 0.325717 -0.067624 4.851862 0.417113 0.405904 0.411471 4 H -0.031721 0.009682 0.417113 0.539345 -0.019892 -0.021150 5 H -0.050986 -0.000522 0.405904 -0.019892 0.539175 -0.015262 6 H -0.021441 -0.007172 0.411471 -0.021150 -0.015262 0.548279 7 C 0.276566 -0.042578 -0.056509 -0.012573 -0.001838 0.007543 8 H 0.001277 -0.028160 0.007664 0.000038 -0.000144 -0.000305 9 H -0.067978 0.010148 -0.004807 -0.000132 0.001338 0.000028 10 H -0.039645 0.014413 -0.011610 0.003703 0.000185 0.000081 11 C 0.110292 0.113416 -0.015147 -0.006506 0.005335 -0.004634 12 H -0.005558 -0.007797 -0.010988 0.001387 0.000029 -0.000405 13 H -0.009848 -0.003844 0.001453 0.000276 -0.000217 0.000171 14 H -0.006960 -0.013993 0.002805 0.000290 -0.000176 0.000016 15 C -0.078371 0.334375 -0.013187 0.000013 0.000853 -0.003710 16 H 0.002114 -0.050285 0.001461 -0.000030 0.000528 -0.000499 17 H 0.011754 -0.022070 0.000584 0.000039 -0.000107 0.000217 18 H 0.008160 -0.040486 -0.007408 0.000256 0.000188 -0.000004 19 O -0.041098 0.043888 -0.011425 0.000257 0.011425 -0.000070 20 H 0.001953 -0.003293 0.000357 -0.000018 -0.001017 0.000012 21 H -0.002344 -0.003890 0.001109 -0.000052 -0.000535 -0.000008 22 O -0.084150 0.356100 0.000465 -0.000126 0.000122 0.000039 23 H 0.013877 -0.035327 -0.000262 0.000027 -0.000023 -0.000017 7 8 9 10 11 12 1 C 0.276566 0.001277 -0.067978 -0.039645 0.110292 -0.005558 2 C -0.042578 -0.028160 0.010148 0.014413 0.113416 -0.007797 3 C -0.056509 0.007664 -0.004807 -0.011610 -0.015147 -0.010988 4 H -0.012573 0.000038 -0.000132 0.003703 -0.006506 0.001387 5 H -0.001838 -0.000144 0.001338 0.000185 0.005335 0.000029 6 H 0.007543 -0.000305 0.000028 0.000081 -0.004634 -0.000405 7 C 4.862935 0.402227 0.409752 0.416515 -0.001374 0.000737 8 H 0.402227 0.538993 -0.017907 -0.019847 -0.005027 0.000205 9 H 0.409752 -0.017907 0.545022 -0.016985 0.004072 -0.000193 10 H 0.416515 -0.019847 -0.016985 0.536875 -0.005926 0.000523 11 C -0.001374 -0.005027 0.004072 -0.005926 4.979214 0.388098 12 H 0.000737 0.000205 -0.000193 0.000523 0.388098 0.494908 13 H 0.000559 0.000090 -0.000154 0.000313 0.374727 -0.012351 14 H -0.007974 0.000925 0.000156 0.000069 0.405743 -0.006344 15 C 0.006417 -0.000096 0.001547 -0.000101 -0.006080 -0.001965 16 H 0.000169 0.000014 -0.000162 -0.000065 0.005042 -0.000274 17 H -0.000805 -0.000003 -0.000028 0.000026 -0.010045 0.000905 18 H 0.000486 -0.000055 -0.000058 -0.000043 0.001566 -0.001210 19 O -0.004543 -0.001253 0.019475 0.000740 0.000119 -0.000032 20 H -0.000268 0.000023 0.000234 0.000009 -0.000034 0.000002 21 H 0.000027 0.000091 -0.000044 -0.000024 0.000173 -0.000008 22 O 0.000134 0.010469 0.000445 0.000354 -0.031446 0.002430 23 H -0.000996 -0.000439 -0.000074 0.000024 -0.002490 0.000174 13 14 15 16 17 18 1 C -0.009848 -0.006960 -0.078371 0.002114 0.011754 0.008160 2 C -0.003844 -0.013993 0.334375 -0.050285 -0.022070 -0.040486 3 C 0.001453 0.002805 -0.013187 0.001461 0.000584 -0.007408 4 H 0.000276 0.000290 0.000013 -0.000030 0.000039 0.000256 5 H -0.000217 -0.000176 0.000853 0.000528 -0.000107 0.000188 6 H 0.000171 0.000016 -0.003710 -0.000499 0.000217 -0.000004 7 C 0.000559 -0.007974 0.006417 0.000169 -0.000805 0.000486 8 H 0.000090 0.000925 -0.000096 0.000014 -0.000003 -0.000055 9 H -0.000154 0.000156 0.001547 -0.000162 -0.000028 -0.000058 10 H 0.000313 0.000069 -0.000101 -0.000065 0.000026 -0.000043 11 C 0.374727 0.405743 -0.006080 0.005042 -0.010045 0.001566 12 H -0.012351 -0.006344 -0.001965 -0.000274 0.000905 -0.001210 13 H 0.501650 -0.013153 -0.012221 0.000332 0.000989 -0.001276 14 H -0.013153 0.468756 0.002153 -0.000157 0.000218 -0.000004 15 C -0.012221 0.002153 4.867956 0.396333 0.394757 0.407924 16 H 0.000332 -0.000157 0.396333 0.523016 -0.015991 -0.012562 17 H 0.000989 0.000218 0.394757 -0.015991 0.547173 -0.019173 18 H -0.001276 -0.000004 0.407924 -0.012562 -0.019173 0.548000 19 O -0.000008 -0.000019 -0.019368 0.021867 0.000465 0.000046 20 H 0.000002 0.000001 0.001293 -0.000968 -0.000016 -0.000012 21 H 0.000002 -0.000007 0.001615 -0.001535 -0.000145 0.000033 22 O -0.001634 0.004402 -0.038870 0.000360 -0.004369 0.004053 23 H 0.001542 -0.000083 -0.010946 -0.000473 0.005267 0.000649 19 20 21 22 23 1 C -0.041098 0.001953 -0.002344 -0.084150 0.013877 2 C 0.043888 -0.003293 -0.003890 0.356100 -0.035327 3 C -0.011425 0.000357 0.001109 0.000465 -0.000262 4 H 0.000257 -0.000018 -0.000052 -0.000126 0.000027 5 H 0.011425 -0.001017 -0.000535 0.000122 -0.000023 6 H -0.000070 0.000012 -0.000008 0.000039 -0.000017 7 C -0.004543 -0.000268 0.000027 0.000134 -0.000996 8 H -0.001253 0.000023 0.000091 0.010469 -0.000439 9 H 0.019475 0.000234 -0.000044 0.000445 -0.000074 10 H 0.000740 0.000009 -0.000024 0.000354 0.000024 11 C 0.000119 -0.000034 0.000173 -0.031446 -0.002490 12 H -0.000032 0.000002 -0.000008 0.002430 0.000174 13 H -0.000008 0.000002 0.000002 -0.001634 0.001542 14 H -0.000019 0.000001 -0.000007 0.004402 -0.000083 15 C -0.019368 0.001293 0.001615 -0.038870 -0.010946 16 H 0.021867 -0.000968 -0.001535 0.000360 -0.000473 17 H 0.000465 -0.000016 -0.000145 -0.004369 0.005267 18 H 0.000046 -0.000012 0.000033 0.004053 0.000649 19 O 7.777664 0.308574 0.305314 -0.004850 -0.000058 20 H 0.308574 0.494522 -0.011690 0.000120 0.000016 21 H 0.305314 -0.011690 0.477492 0.006264 -0.000150 22 O -0.004850 0.000120 0.006264 7.729214 0.328297 23 H -0.000058 0.000016 -0.000150 0.328297 0.460677 Mulliken charges: 1 1 C 0.229191 2 C 0.242565 3 C -0.228996 4 H 0.119773 5 H 0.125637 6 H 0.106821 7 C -0.254607 8 H 0.111221 9 H 0.116303 10 H 0.120415 11 C -0.299089 12 H 0.157728 13 H 0.172602 14 H 0.163336 15 C -0.230324 16 H 0.131766 17 H 0.110360 18 H 0.110931 19 O -0.407112 20 H 0.210198 21 H 0.228314 22 O -0.277822 23 H 0.240787 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229191 2 C 0.242565 3 C 0.123235 7 C 0.093333 11 C 0.194578 15 C 0.122732 19 O 0.031400 22 O -0.037034 Electronic spatial extent (au): = 1108.9037 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0676 Y= -1.6685 Z= -0.7484 Tot= 2.1175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7991 YY= -35.4131 ZZ= -44.4739 XY= -2.6218 XZ= 2.3927 YZ= 2.8046 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4296 YY= 1.8156 ZZ= -7.2452 XY= -2.6218 XZ= 2.3927 YZ= 2.8046 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.5418 YYY= -9.7564 ZZZ= 13.1989 XYY= 7.2857 XXY= 3.3734 XXZ= -5.0300 XZZ= 1.9267 YZZ= 0.1281 YYZ= -4.6131 XYZ= -2.6397 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.8266 YYYY= -406.3551 ZZZZ= -328.2097 XXXY= -14.1238 XXXZ= 17.4323 YYYX= -13.3248 YYYZ= 31.0026 ZZZX= 2.2466 ZZZY= 11.0959 XXYY= -163.1148 XXZZ= -135.7867 YYZZ= -116.4070 XXYZ= 15.3079 YYXZ= 0.1479 ZZXY= -0.0184 N-N= 4.353255717577D+02 E-N=-1.763722628655D+03 KE= 3.860550877786D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.786 -4.510 122.628 0.048 4.677 108.515 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005121526 -0.001184934 -0.000492222 2 6 -0.004137934 -0.002084742 -0.000141326 3 6 0.000681301 -0.000764923 -0.000349213 4 1 0.000552829 -0.000542016 0.000004411 5 1 0.000658433 -0.000791688 -0.000950364 6 1 0.000399578 0.000064548 0.000450066 7 6 0.000896438 -0.000602209 0.000051243 8 1 0.000439426 0.000256706 -0.000568803 9 1 0.000969938 -0.000872052 0.000759833 10 1 0.000650212 -0.000321528 -0.000294505 11 6 -0.001037610 0.004449849 0.000484437 12 1 0.001885788 0.002323676 0.000393504 13 1 -0.003658247 0.002841240 0.000469611 14 1 0.000938711 0.001909146 -0.000254555 15 6 -0.000771214 -0.000942272 -0.000034767 16 1 -0.000507330 -0.001134287 0.000954573 17 1 -0.000425196 -0.000745860 0.000012570 18 1 -0.000360426 0.000233342 -0.000695599 19 8 -0.000131502 -0.000427036 -0.000008079 20 1 0.000061817 0.000051940 0.000112949 21 1 -0.000436100 0.000025532 -0.000195566 22 8 -0.000755727 -0.000764635 0.000421706 23 1 -0.001034712 -0.000977798 -0.000129906 ------------------------------------------------------------------- Cartesian Forces: Max 0.005121526 RMS 0.001339305 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 3 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 0.29986 # OF POINTS ALONG THE PATH = 3 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.170761 0.630656 -0.064023 2 6 0 0.247436 -0.765319 -0.185397 3 6 0 -0.036973 1.299076 1.266421 4 1 0 0.411462 2.290974 1.261729 5 1 0 -1.113168 1.423873 1.407527 6 1 0 0.348576 0.734228 2.107093 7 6 0 -0.214685 1.473133 -1.247686 8 1 0 0.019931 1.001050 -2.194468 9 1 0 -1.296349 1.623419 -1.201101 10 1 0 0.257543 2.451611 -1.186729 11 6 0 1.979042 0.072606 -0.235527 12 1 0 2.359006 0.630163 0.605329 13 1 0 2.365964 -0.948979 -0.181943 14 1 0 2.185066 0.481510 -1.212398 15 6 0 0.237813 -1.711973 0.965005 16 1 0 -0.809598 -1.941401 1.155251 17 1 0 0.769062 -2.627155 0.711687 18 1 0 0.675847 -1.294655 1.865370 19 8 0 -2.669571 -0.447553 -0.011973 20 1 0 -3.524671 -0.018626 0.089704 21 1 0 -2.716350 -0.889029 -0.865762 22 8 0 0.055302 -1.267078 -1.406010 23 1 0 0.298556 -2.200531 -1.442101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.403337 0.000000 3 C 1.503336 2.539762 0.000000 4 H 2.138273 3.385558 1.088567 0.000000 5 H 2.107872 3.030051 1.092557 1.760005 0.000000 6 H 2.180845 2.741237 1.083711 1.772584 1.761163 7 C 1.503129 2.520453 2.526383 2.712579 2.803542 8 H 2.167657 2.684807 3.474163 3.709783 3.799612 9 H 2.104980 3.020099 2.789246 3.070469 2.622654 10 H 2.141000 3.369185 2.726357 2.458545 3.108900 11 C 1.900188 1.924341 2.797212 3.101652 3.753307 12 H 2.288328 2.651668 2.573947 2.642363 3.650957 13 H 2.707040 2.126476 3.595221 4.049884 4.501244 14 H 2.323453 2.522642 3.427887 3.541346 4.316294 15 C 2.559551 1.489856 3.038548 4.017684 3.443037 16 H 3.010516 2.073119 3.333166 4.406282 3.388343 17 H 3.401914 2.131499 4.046321 4.961695 4.520819 18 H 2.772091 2.160874 2.755775 3.645686 3.286425 19 O 3.038541 2.939385 3.408164 4.314466 2.817731 20 H 3.755186 3.855130 3.909609 4.711798 3.103677 21 H 3.359708 3.043391 4.063628 4.941846 3.617672 22 O 2.327156 1.333632 3.706150 4.461324 4.064791 23 H 3.151357 1.908338 4.438009 5.243764 4.821789 6 7 8 9 10 6 H 0.000000 7 C 3.481060 0.000000 8 H 4.322340 1.083653 0.000000 9 H 3.800077 1.093047 1.762587 0.000000 10 H 3.715771 1.088179 1.782168 1.760878 0.000000 11 C 2.929852 2.792558 2.921913 3.750406 3.086748 12 H 2.511564 3.281486 3.667109 4.196590 3.308367 13 H 3.484641 3.696239 3.654688 4.590038 4.125415 14 H 3.802049 2.596799 2.433556 3.663923 2.756320 15 C 2.701950 3.904569 4.170161 4.262688 4.686767 16 H 3.066979 4.217471 4.535058 4.300844 5.091386 17 H 3.663723 4.649652 4.708589 5.098241 5.446054 18 H 2.069277 4.259673 4.709859 4.669899 4.850237 19 O 3.872500 3.352982 3.754352 2.754757 4.284064 20 H 4.431556 3.869103 4.338362 3.054162 4.694305 21 H 4.567997 3.461792 3.581214 2.905383 4.484076 22 O 4.053779 2.758028 2.401525 3.197487 3.730635 23 H 4.605658 3.714434 3.300577 4.150228 4.659326 11 12 13 14 15 11 C 0.000000 12 H 1.078092 0.000000 13 H 1.093716 1.764521 0.000000 14 H 1.078853 1.832071 1.772247 0.000000 15 C 2.767288 3.180319 2.535089 3.652978 0.000000 16 H 3.710390 4.117693 3.585691 4.521533 1.088990 17 H 3.106441 3.626204 2.482931 3.920583 1.088096 18 H 2.825153 2.850552 2.677214 3.860720 1.084751 19 O 4.682964 5.179684 5.063293 5.086421 3.317548 20 H 5.514069 5.941755 5.969835 5.877644 4.217803 21 H 4.834113 5.498299 5.128462 5.101217 3.571557 22 O 2.620221 3.598897 2.634138 2.762415 2.419288 23 H 3.073598 4.055891 2.725538 3.287100 2.456937 16 17 18 19 20 16 H 0.000000 17 H 1.777406 0.000000 18 H 1.768925 1.765001 0.000000 19 O 2.655842 4.135039 3.928591 0.000000 20 H 3.493434 5.062354 4.735567 0.962036 0.000000 21 H 2.971141 4.202085 4.373856 0.962312 1.524435 22 O 2.786183 2.616085 3.329829 3.168580 4.075783 23 H 2.835734 2.245482 3.449975 3.732021 4.660923 21 22 23 21 H 0.000000 22 O 2.849008 0.000000 23 H 3.337943 0.965302 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9266695 1.6321601 1.4004452 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4478130264 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4140481144 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.25D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000171 -0.001885 0.000003 Rot= 1.000000 0.000057 -0.000021 0.000116 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 1549 787. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1353 89. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -388.115254352 A.U. after 9 cycles NFock= 9 Conv=0.54D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27859518D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.21222 -19.14248 -10.33156 -10.27512 -10.24123 Alpha occ. eigenvalues -- -10.20685 -10.19724 -10.19341 -1.13289 -1.02798 Alpha occ. eigenvalues -- -0.89607 -0.79322 -0.75041 -0.73023 -0.69976 Alpha occ. eigenvalues -- -0.61431 -0.54950 -0.54471 -0.52449 -0.50915 Alpha occ. eigenvalues -- -0.48792 -0.48015 -0.44690 -0.43552 -0.42483 Alpha occ. eigenvalues -- -0.42162 -0.41574 -0.41331 -0.40670 -0.40500 Alpha occ. eigenvalues -- -0.38243 -0.33507 -0.33329 Alpha virt. eigenvalues -- -0.04880 -0.02039 0.00019 0.02718 0.04227 Alpha virt. eigenvalues -- 0.06082 0.06554 0.07422 0.08394 0.08825 Alpha virt. eigenvalues -- 0.09840 0.10833 0.11467 0.12192 0.12478 Alpha virt. eigenvalues -- 0.13673 0.14056 0.14466 0.15967 0.17330 Alpha virt. eigenvalues -- 0.18065 0.20150 0.20494 0.20965 0.21869 Alpha virt. eigenvalues -- 0.23078 0.24677 0.25988 0.27660 0.29233 Alpha virt. eigenvalues -- 0.30201 0.30903 0.31826 0.32205 0.35354 Alpha virt. eigenvalues -- 0.36597 0.37327 0.38209 0.39420 0.39758 Alpha virt. eigenvalues -- 0.40592 0.41033 0.41857 0.42346 0.42941 Alpha virt. eigenvalues -- 0.43164 0.43757 0.44763 0.44947 0.45545 Alpha virt. eigenvalues -- 0.45660 0.46967 0.47228 0.47939 0.49246 Alpha virt. eigenvalues -- 0.50656 0.51495 0.52416 0.52892 0.54697 Alpha virt. eigenvalues -- 0.56538 0.57070 0.58779 0.59709 0.61215 Alpha virt. eigenvalues -- 0.64163 0.64965 0.67736 0.69243 0.70916 Alpha virt. eigenvalues -- 0.71856 0.72743 0.73496 0.75365 0.78054 Alpha virt. eigenvalues -- 0.79031 0.79517 0.81258 0.82442 0.84221 Alpha virt. eigenvalues -- 0.84857 0.87010 0.87465 0.89971 0.90639 Alpha virt. eigenvalues -- 0.92517 0.92942 0.94841 0.95017 0.95154 Alpha virt. eigenvalues -- 0.98487 1.00304 1.00926 1.01490 1.03285 Alpha virt. eigenvalues -- 1.03397 1.05096 1.05862 1.07707 1.09120 Alpha virt. eigenvalues -- 1.10869 1.12128 1.13255 1.15290 1.15432 Alpha virt. eigenvalues -- 1.16458 1.18635 1.19741 1.19859 1.21778 Alpha virt. eigenvalues -- 1.23404 1.23562 1.25198 1.25714 1.27729 Alpha virt. eigenvalues -- 1.28544 1.29509 1.31370 1.32613 1.33713 Alpha virt. eigenvalues -- 1.36212 1.37889 1.38725 1.39365 1.40683 Alpha virt. eigenvalues -- 1.41000 1.42056 1.44156 1.45192 1.46229 Alpha virt. eigenvalues -- 1.48039 1.48275 1.49953 1.51054 1.51249 Alpha virt. eigenvalues -- 1.51854 1.52768 1.53907 1.55170 1.55803 Alpha virt. eigenvalues -- 1.57294 1.58531 1.60572 1.62165 1.62848 Alpha virt. eigenvalues -- 1.64706 1.68616 1.69356 1.70926 1.72381 Alpha virt. eigenvalues -- 1.73729 1.78588 1.81620 1.82937 1.85603 Alpha virt. eigenvalues -- 1.88156 1.91231 1.94007 1.94517 1.96680 Alpha virt. eigenvalues -- 1.97558 1.98280 2.01077 2.04110 2.06322 Alpha virt. eigenvalues -- 2.09524 2.13727 2.15911 2.18368 2.20468 Alpha virt. eigenvalues -- 2.24537 2.26231 2.29763 2.34088 2.36586 Alpha virt. eigenvalues -- 2.39155 2.41882 2.43423 2.46542 2.47615 Alpha virt. eigenvalues -- 2.49166 2.52947 2.54546 2.56274 2.56837 Alpha virt. eigenvalues -- 2.58312 2.60069 2.60678 2.61699 2.62564 Alpha virt. eigenvalues -- 2.65029 2.67539 2.70875 2.71809 2.72896 Alpha virt. eigenvalues -- 2.75456 2.77435 2.78005 2.78977 2.80802 Alpha virt. eigenvalues -- 2.82089 2.83855 2.84910 2.87457 2.88452 Alpha virt. eigenvalues -- 2.89215 2.91784 2.92336 2.92669 2.93285 Alpha virt. eigenvalues -- 2.96013 2.97048 2.98578 2.99587 2.99956 Alpha virt. eigenvalues -- 3.00898 3.02066 3.04325 3.04664 3.05301 Alpha virt. eigenvalues -- 3.06625 3.07889 3.08499 3.11774 3.14334 Alpha virt. eigenvalues -- 3.15052 3.16523 3.16819 3.17128 3.18846 Alpha virt. eigenvalues -- 3.20246 3.22566 3.23831 3.25099 3.25832 Alpha virt. eigenvalues -- 3.27983 3.28777 3.29819 3.30430 3.31958 Alpha virt. eigenvalues -- 3.33111 3.33508 3.35700 3.36071 3.36525 Alpha virt. eigenvalues -- 3.38794 3.39719 3.41028 3.41633 3.42663 Alpha virt. eigenvalues -- 3.43413 3.43838 3.45757 3.46716 3.47540 Alpha virt. eigenvalues -- 3.50228 3.50709 3.52475 3.53627 3.55436 Alpha virt. eigenvalues -- 3.56664 3.57715 3.59152 3.60573 3.61229 Alpha virt. eigenvalues -- 3.63482 3.64080 3.65408 3.66937 3.68090 Alpha virt. eigenvalues -- 3.69536 3.70151 3.71274 3.73786 3.74618 Alpha virt. eigenvalues -- 3.75634 3.76262 3.79972 3.80782 3.82193 Alpha virt. eigenvalues -- 3.84881 3.86422 3.88971 3.89691 3.91566 Alpha virt. eigenvalues -- 3.92197 3.93717 3.94689 3.95314 3.97657 Alpha virt. eigenvalues -- 3.98439 3.99743 4.00385 4.00962 4.01741 Alpha virt. eigenvalues -- 4.03308 4.04141 4.04858 4.05863 4.06456 Alpha virt. eigenvalues -- 4.07111 4.08899 4.09373 4.09840 4.10988 Alpha virt. eigenvalues -- 4.11443 4.14193 4.14570 4.15405 4.16690 Alpha virt. eigenvalues -- 4.17901 4.18484 4.18821 4.20472 4.22555 Alpha virt. eigenvalues -- 4.24417 4.24539 4.25731 4.27907 4.31093 Alpha virt. eigenvalues -- 4.31451 4.32154 4.33772 4.36318 4.37799 Alpha virt. eigenvalues -- 4.41147 4.42374 4.45612 4.47851 4.49751 Alpha virt. eigenvalues -- 4.51469 4.53287 4.55802 4.57453 4.59808 Alpha virt. eigenvalues -- 4.60207 4.62400 4.65118 4.65693 4.67297 Alpha virt. eigenvalues -- 4.67721 4.69243 4.71056 4.73038 4.74259 Alpha virt. eigenvalues -- 4.75699 4.78799 4.79211 4.83480 4.85521 Alpha virt. eigenvalues -- 4.86891 4.92672 4.95193 4.99623 5.03779 Alpha virt. eigenvalues -- 5.05783 5.08368 5.10143 5.11616 5.15614 Alpha virt. eigenvalues -- 5.15925 5.16663 5.19141 5.20082 5.21100 Alpha virt. eigenvalues -- 5.22990 5.23769 5.26208 5.28645 5.30456 Alpha virt. eigenvalues -- 5.31218 5.33119 5.33892 5.34561 5.35470 Alpha virt. eigenvalues -- 5.37305 5.39320 5.39892 5.41952 5.43144 Alpha virt. eigenvalues -- 5.44269 5.49566 5.51289 5.54447 5.57105 Alpha virt. eigenvalues -- 5.58533 5.59594 5.62230 5.64922 5.66389 Alpha virt. eigenvalues -- 5.67651 5.69757 5.70579 5.73884 5.78161 Alpha virt. eigenvalues -- 5.90538 5.97168 6.12510 6.16373 6.39983 Alpha virt. eigenvalues -- 6.43283 6.45089 6.53717 6.55640 6.59965 Alpha virt. eigenvalues -- 6.62791 6.72218 6.75800 6.78181 6.86075 Alpha virt. eigenvalues -- 6.91001 7.03938 7.38085 7.39919 7.41722 Alpha virt. eigenvalues -- 7.46612 7.67749 22.87636 23.14807 23.58966 Alpha virt. eigenvalues -- 23.64808 23.75457 23.85925 43.73065 44.23428 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.311180 0.111799 0.327222 -0.033687 -0.050665 -0.018914 2 C 0.111799 5.113507 -0.066593 0.010658 -0.001733 -0.008976 3 C 0.327222 -0.066593 4.854467 0.417955 0.407749 0.408952 4 H -0.033687 0.010658 0.417955 0.542140 -0.020534 -0.021207 5 H -0.050665 -0.001733 0.407749 -0.020534 0.542257 -0.015644 6 H -0.018914 -0.008976 0.408952 -0.021207 -0.015644 0.550618 7 C 0.281632 -0.044631 -0.058460 -0.012736 -0.001778 0.007854 8 H 0.003052 -0.029147 0.007913 0.000041 -0.000141 -0.000317 9 H -0.068684 0.009357 -0.004577 -0.000201 0.001608 0.000026 10 H -0.041524 0.015387 -0.011571 0.003657 0.000134 0.000084 11 C 0.133518 0.091575 -0.015546 -0.006438 0.005449 -0.004868 12 H -0.009687 -0.004148 -0.010587 0.001439 0.000015 -0.000371 13 H -0.014526 0.000276 0.001554 0.000270 -0.000228 0.000198 14 H -0.007367 -0.013411 0.002862 0.000301 -0.000182 0.000006 15 C -0.075823 0.334021 -0.013090 -0.000006 0.000768 -0.003149 16 H 0.002671 -0.049344 0.001501 -0.000023 0.000514 -0.000515 17 H 0.010050 -0.020900 0.000618 0.000037 -0.000106 0.000202 18 H 0.011449 -0.043551 -0.008012 0.000300 0.000143 0.000006 19 O -0.042609 0.045629 -0.011164 0.000245 0.011463 -0.000055 20 H 0.002008 -0.003363 0.000372 -0.000018 -0.001026 0.000012 21 H -0.002083 -0.003985 0.001079 -0.000051 -0.000542 -0.000009 22 O -0.080789 0.361586 0.000586 -0.000129 0.000113 0.000034 23 H 0.013333 -0.034733 -0.000286 0.000028 -0.000026 -0.000016 7 8 9 10 11 12 1 C 0.281632 0.003052 -0.068684 -0.041524 0.133518 -0.009687 2 C -0.044631 -0.029147 0.009357 0.015387 0.091575 -0.004148 3 C -0.058460 0.007913 -0.004577 -0.011571 -0.015546 -0.010587 4 H -0.012736 0.000041 -0.000201 0.003657 -0.006438 0.001439 5 H -0.001778 -0.000141 0.001608 0.000134 0.005449 0.000015 6 H 0.007854 -0.000317 0.000026 0.000084 -0.004868 -0.000371 7 C 4.866733 0.400455 0.410992 0.417546 -0.002381 0.000731 8 H 0.400455 0.541055 -0.018304 -0.019733 -0.005090 0.000187 9 H 0.410992 -0.018304 0.548841 -0.017650 0.004276 -0.000202 10 H 0.417546 -0.019733 -0.017650 0.539062 -0.005916 0.000534 11 C -0.002381 -0.005090 0.004276 -0.005916 4.973202 0.387966 12 H 0.000731 0.000187 -0.000202 0.000534 0.387966 0.497602 13 H 0.000774 0.000099 -0.000169 0.000308 0.375242 -0.012464 14 H -0.008042 0.000931 0.000148 0.000152 0.405749 -0.006647 15 C 0.006171 -0.000230 0.001632 -0.000071 -0.006747 -0.001816 16 H 0.000111 0.000014 -0.000167 -0.000062 0.004831 -0.000266 17 H -0.000787 -0.000003 -0.000030 0.000025 -0.009907 0.000871 18 H 0.000540 -0.000052 -0.000061 -0.000040 0.001659 -0.001133 19 O -0.004651 -0.001189 0.019735 0.000698 0.000080 -0.000030 20 H -0.000298 0.000023 0.000227 0.000011 -0.000032 0.000002 21 H 0.000016 0.000096 -0.000060 -0.000021 0.000170 -0.000008 22 O -0.000229 0.010394 0.000470 0.000293 -0.029981 0.002243 23 H -0.000929 -0.000416 -0.000090 0.000026 -0.002601 0.000177 13 14 15 16 17 18 1 C -0.014526 -0.007367 -0.075823 0.002671 0.010050 0.011449 2 C 0.000276 -0.013411 0.334021 -0.049344 -0.020900 -0.043551 3 C 0.001554 0.002862 -0.013090 0.001501 0.000618 -0.008012 4 H 0.000270 0.000301 -0.000006 -0.000023 0.000037 0.000300 5 H -0.000228 -0.000182 0.000768 0.000514 -0.000106 0.000143 6 H 0.000198 0.000006 -0.003149 -0.000515 0.000202 0.000006 7 C 0.000774 -0.008042 0.006171 0.000111 -0.000787 0.000540 8 H 0.000099 0.000931 -0.000230 0.000014 -0.000003 -0.000052 9 H -0.000169 0.000148 0.001632 -0.000167 -0.000030 -0.000061 10 H 0.000308 0.000152 -0.000071 -0.000062 0.000025 -0.000040 11 C 0.375242 0.405749 -0.006747 0.004831 -0.009907 0.001659 12 H -0.012464 -0.006647 -0.001816 -0.000266 0.000871 -0.001133 13 H 0.503614 -0.013188 -0.012175 0.000395 0.000704 -0.001324 14 H -0.013188 0.470406 0.002000 -0.000152 0.000233 -0.000001 15 C -0.012175 0.002000 4.865742 0.394304 0.395130 0.409498 16 H 0.000395 -0.000152 0.394304 0.520690 -0.015209 -0.012325 17 H 0.000704 0.000233 0.395130 -0.015209 0.544145 -0.018684 18 H -0.001324 -0.000001 0.409498 -0.012325 -0.018684 0.544238 19 O -0.000010 -0.000016 -0.019257 0.021756 0.000474 0.000023 20 H 0.000002 0.000001 0.001274 -0.000950 -0.000016 -0.000011 21 H 0.000003 -0.000007 0.001526 -0.001548 -0.000141 0.000033 22 O -0.001897 0.004424 -0.040261 0.000334 -0.004319 0.003867 23 H 0.001433 -0.000040 -0.010652 -0.000445 0.005370 0.000633 19 20 21 22 23 1 C -0.042609 0.002008 -0.002083 -0.080789 0.013333 2 C 0.045629 -0.003363 -0.003985 0.361586 -0.034733 3 C -0.011164 0.000372 0.001079 0.000586 -0.000286 4 H 0.000245 -0.000018 -0.000051 -0.000129 0.000028 5 H 0.011463 -0.001026 -0.000542 0.000113 -0.000026 6 H -0.000055 0.000012 -0.000009 0.000034 -0.000016 7 C -0.004651 -0.000298 0.000016 -0.000229 -0.000929 8 H -0.001189 0.000023 0.000096 0.010394 -0.000416 9 H 0.019735 0.000227 -0.000060 0.000470 -0.000090 10 H 0.000698 0.000011 -0.000021 0.000293 0.000026 11 C 0.000080 -0.000032 0.000170 -0.029981 -0.002601 12 H -0.000030 0.000002 -0.000008 0.002243 0.000177 13 H -0.000010 0.000002 0.000003 -0.001897 0.001433 14 H -0.000016 0.000001 -0.000007 0.004424 -0.000040 15 C -0.019257 0.001274 0.001526 -0.040261 -0.010652 16 H 0.021756 -0.000950 -0.001548 0.000334 -0.000445 17 H 0.000474 -0.000016 -0.000141 -0.004319 0.005370 18 H 0.000023 -0.000011 0.000033 0.003867 0.000633 19 O 7.776411 0.309005 0.305064 -0.005086 -0.000063 20 H 0.309005 0.493969 -0.011574 0.000129 0.000017 21 H 0.305064 -0.011574 0.478060 0.006064 -0.000142 22 O -0.005086 0.000129 0.006064 7.710234 0.327440 23 H -0.000063 0.000017 -0.000142 0.327440 0.458688 Mulliken charges: 1 1 C 0.238445 2 C 0.230718 3 C -0.232944 4 H 0.117959 5 H 0.122391 6 H 0.106049 7 C -0.258633 8 H 0.110361 9 H 0.112884 10 H 0.118673 11 C -0.294211 12 H 0.155593 13 H 0.171110 14 H 0.161842 15 C -0.228791 16 H 0.133886 17 H 0.112244 18 H 0.112804 19 O -0.406451 20 H 0.210240 21 H 0.228059 22 O -0.265521 23 H 0.243295 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238445 2 C 0.230718 3 C 0.113454 7 C 0.083286 11 C 0.194333 15 C 0.130143 19 O 0.031847 22 O -0.022226 Electronic spatial extent (au): = 1108.7725 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0697 Y= -2.0100 Z= -0.8144 Tot= 2.4182 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8971 YY= -35.3585 ZZ= -44.4445 XY= -2.5475 XZ= 2.3968 YZ= 2.9041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3363 YY= 1.8749 ZZ= -7.2111 XY= -2.5475 XZ= 2.3968 YZ= 2.9041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.6481 YYY= -11.1267 ZZZ= 12.9313 XYY= 7.3206 XXY= 3.2506 XXZ= -5.0202 XZZ= 2.0208 YZZ= -0.6075 YYZ= -4.7187 XYZ= -2.6584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.7791 YYYY= -406.6140 ZZZZ= -328.1144 XXXY= -15.6514 XXXZ= 17.4325 YYYX= -15.0876 YYYZ= 31.5396 ZZZX= 2.0530 ZZZY= 11.6143 XXYY= -163.4255 XXZZ= -135.5880 YYZZ= -116.3499 XXYZ= 15.3824 YYXZ= 0.1088 ZZXY= -0.5529 N-N= 4.354140481144D+02 E-N=-1.763870673159D+03 KE= 3.860545303764D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.030 -2.920 122.208 0.274 4.606 108.650 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006682325 -0.001500296 -0.000637945 2 6 -0.005345205 -0.002749474 -0.000157567 3 6 0.000985548 -0.001022026 -0.000478068 4 1 0.000707727 -0.000741995 -0.000010128 5 1 0.000894132 -0.001112079 -0.001349671 6 1 0.000534390 0.000091721 0.000590628 7 6 0.001265840 -0.000812937 0.000083363 8 1 0.000581222 0.000342663 -0.000742800 9 1 0.001307129 -0.001216892 0.001083113 10 1 0.000831463 -0.000453073 -0.000374728 11 6 -0.001404259 0.005948261 0.000629858 12 1 0.002582080 0.003071789 0.000453654 13 1 -0.004913303 0.003996586 0.000641157 14 1 0.001333012 0.002529215 -0.000256781 15 6 -0.001066159 -0.001290657 -0.000035633 16 1 -0.000714931 -0.001511871 0.001282236 17 1 -0.000614240 -0.001012492 0.000004371 18 1 -0.000508459 0.000312380 -0.000962157 19 8 -0.000143465 -0.000564272 -0.000017950 20 1 0.000130242 0.000065358 0.000157789 21 1 -0.000569879 0.000022683 -0.000262061 22 8 -0.001068974 -0.001073165 0.000545582 23 1 -0.001486236 -0.001319427 -0.000186259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006682325 RMS 0.001785808 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 4 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.39983 # OF POINTS ALONG THE PATH = 4 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194378 0.625052 -0.066345 2 6 0 0.228136 -0.775112 -0.185902 3 6 0 -0.033355 1.295605 1.264961 4 1 0 0.413937 2.288285 1.261686 5 1 0 -1.109947 1.419822 1.402591 6 1 0 0.350474 0.734569 2.109148 7 6 0 -0.210019 1.470413 -1.247561 8 1 0 0.021991 1.002270 -2.197057 9 1 0 -1.291699 1.618992 -1.197136 10 1 0 0.260443 2.449933 -1.188061 11 6 0 1.974355 0.093850 -0.233459 12 1 0 2.368173 0.641188 0.607041 13 1 0 2.348442 -0.934727 -0.179617 14 1 0 2.189781 0.490550 -1.213295 15 6 0 0.234217 -1.716559 0.964919 16 1 0 -0.812224 -1.946736 1.159765 17 1 0 0.766800 -2.630763 0.711717 18 1 0 0.674002 -1.293584 1.861942 19 8 0 -2.670103 -0.449528 -0.012026 20 1 0 -3.524105 -0.018421 0.090273 21 1 0 -2.718358 -0.888977 -0.866718 22 8 0 0.051544 -1.270964 -1.404119 23 1 0 0.293136 -2.205156 -1.442748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.405664 0.000000 3 C 1.507938 2.541899 0.000000 4 H 2.139676 3.393293 1.088804 0.000000 5 H 2.119127 3.021840 1.092439 1.759631 0.000000 6 H 2.183833 2.749792 1.083853 1.770947 1.761143 7 C 1.507795 2.522198 2.524784 2.711929 2.799239 8 H 2.170702 2.691900 3.474863 3.710844 3.796459 9 H 2.115427 3.010685 2.783869 3.066423 2.613672 10 H 2.143082 3.377318 2.726922 2.459868 3.106537 11 C 1.865052 1.951060 2.778556 3.079920 3.734673 12 H 2.275762 2.685968 2.574579 2.638282 3.651916 13 H 2.661904 2.126315 3.568493 4.025851 4.473002 14 H 2.305475 2.550585 3.425229 3.537090 4.312147 15 C 2.558952 1.486859 3.038874 4.019844 3.440236 16 H 3.021703 2.065399 3.336238 4.410132 3.388410 17 H 3.396083 2.130568 4.045083 4.962259 4.517381 18 H 2.762154 2.158999 2.749662 3.641116 3.279642 19 O 3.059890 2.921648 3.410077 4.316163 2.815972 20 H 3.776997 3.837729 3.910485 4.711822 3.101432 21 H 3.378892 3.026269 4.065181 4.943315 3.614873 22 O 2.324848 1.327066 3.703846 4.461625 4.057957 23 H 3.148701 1.904970 4.437749 5.245910 4.817164 6 7 8 9 10 6 H 0.000000 7 C 3.481826 0.000000 8 H 4.327004 1.083757 0.000000 9 H 3.796109 1.093000 1.762376 0.000000 10 H 3.717817 1.088271 1.780635 1.760593 0.000000 11 C 2.921526 2.773954 2.914219 3.731198 3.065923 12 H 2.517172 3.282414 3.673951 4.195929 3.307034 13 H 3.466536 3.670277 3.637911 4.561518 4.102758 14 H 3.805419 2.592363 2.434945 3.659828 2.749939 15 C 2.707546 3.905024 4.175543 4.257793 4.689954 16 H 3.072880 4.223125 4.545415 4.301080 5.098392 17 H 3.667642 4.648935 4.713240 5.093285 5.447845 18 H 2.068619 4.253256 4.708666 4.658866 4.846387 19 O 3.876255 3.356297 3.758915 2.753771 4.286960 20 H 4.433420 3.871639 4.341484 3.053224 4.695712 21 H 4.572680 3.464610 3.585544 2.904210 4.486071 22 O 4.056423 2.758274 2.407741 3.193586 3.733014 23 H 4.610990 3.714980 3.306068 4.146822 4.662165 11 12 13 14 15 11 C 0.000000 12 H 1.077549 0.000000 13 H 1.095815 1.761456 0.000000 14 H 1.078822 1.835249 1.767789 0.000000 15 C 2.782404 3.200128 2.528077 3.666084 0.000000 16 H 3.724256 4.137364 3.578815 4.536938 1.089029 17 H 3.126510 3.644313 2.484473 3.933591 1.087899 18 H 2.829593 2.861526 2.664675 3.864945 1.084883 19 O 4.681376 5.192026 5.044730 5.093649 3.315850 20 H 5.509126 5.951560 5.949728 5.882757 4.215882 21 H 4.836168 5.512365 5.113381 5.110091 3.571762 22 O 2.632558 3.614949 2.624538 2.776941 2.417491 23 H 3.094238 4.075425 2.726495 3.304049 2.457449 16 17 18 19 20 16 H 0.000000 17 H 1.778189 0.000000 18 H 1.768765 1.766261 0.000000 19 O 2.658278 4.134476 3.925204 0.000000 20 H 3.495212 5.061856 4.731697 0.962100 0.000000 21 H 2.976379 4.203760 4.372345 0.962258 1.524115 22 O 2.788595 2.614843 3.324924 3.165445 4.072756 23 H 2.839308 2.246601 3.449202 3.729609 4.658679 21 22 23 21 H 0.000000 22 O 2.847292 0.000000 23 H 3.336650 0.965698 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9287434 1.6319665 1.4004497 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5466783219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.5128887934 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.47D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000184 -0.001869 0.000025 Rot= 1.000000 0.000057 -0.000022 0.000113 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1563. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 604 484. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1563. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1366 109. Error on total polarization charges = 0.00888 SCF Done: E(RB3LYP) = -388.116901741 A.U. after 9 cycles NFock= 9 Conv=0.83D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27446163D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.60D-02 3.18D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.36D-04 2.23D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.73D-07 7.81D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.65D-09 3.19D-06. 50 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 2.19D-12 1.11D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 2.30D-15 4.44D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.21736 -19.14272 -10.33529 -10.27111 -10.23988 Alpha occ. eigenvalues -- -10.20820 -10.19572 -10.19196 -1.13899 -1.02824 Alpha occ. eigenvalues -- -0.89546 -0.79361 -0.74942 -0.72865 -0.70070 Alpha occ. eigenvalues -- -0.61682 -0.55027 -0.54619 -0.52448 -0.51056 Alpha occ. eigenvalues -- -0.48667 -0.48026 -0.44645 -0.43520 -0.42645 Alpha occ. eigenvalues -- -0.42049 -0.41417 -0.41192 -0.40667 -0.40510 Alpha occ. eigenvalues -- -0.38205 -0.33718 -0.33381 Alpha virt. eigenvalues -- -0.05021 -0.01528 -0.00030 0.02678 0.04214 Alpha virt. eigenvalues -- 0.06084 0.06572 0.07458 0.08429 0.08786 Alpha virt. eigenvalues -- 0.09829 0.10856 0.11404 0.12202 0.12481 Alpha virt. eigenvalues -- 0.13681 0.14162 0.14518 0.15891 0.17327 Alpha virt. eigenvalues -- 0.18038 0.20340 0.20508 0.21139 0.21794 Alpha virt. eigenvalues -- 0.23103 0.24725 0.25950 0.27576 0.29196 Alpha virt. eigenvalues -- 0.30234 0.30806 0.32009 0.32179 0.35408 Alpha virt. eigenvalues -- 0.36550 0.37231 0.38195 0.39389 0.39636 Alpha virt. eigenvalues -- 0.40649 0.41041 0.41955 0.42130 0.42947 Alpha virt. eigenvalues -- 0.43081 0.43763 0.44552 0.45001 0.45550 Alpha virt. eigenvalues -- 0.45570 0.47051 0.47289 0.47993 0.49308 Alpha virt. eigenvalues -- 0.50731 0.51370 0.52519 0.52821 0.54471 Alpha virt. eigenvalues -- 0.56091 0.56931 0.58968 0.59658 0.61341 Alpha virt. eigenvalues -- 0.64086 0.65066 0.67807 0.69431 0.71066 Alpha virt. eigenvalues -- 0.72058 0.72602 0.73651 0.75572 0.78199 Alpha virt. eigenvalues -- 0.79267 0.79714 0.81497 0.82425 0.84117 Alpha virt. eigenvalues -- 0.84892 0.86904 0.87682 0.89966 0.90749 Alpha virt. eigenvalues -- 0.92695 0.92875 0.94425 0.94920 0.95134 Alpha virt. eigenvalues -- 0.98478 1.00082 1.00753 1.01541 1.03084 Alpha virt. eigenvalues -- 1.03583 1.04851 1.05784 1.07696 1.09135 Alpha virt. eigenvalues -- 1.10927 1.12134 1.12612 1.15370 1.15634 Alpha virt. eigenvalues -- 1.16333 1.18730 1.19804 1.19894 1.21972 Alpha virt. eigenvalues -- 1.23273 1.23567 1.25214 1.25690 1.27684 Alpha virt. eigenvalues -- 1.28802 1.29441 1.31284 1.32212 1.33808 Alpha virt. eigenvalues -- 1.36342 1.37922 1.38667 1.39393 1.40291 Alpha virt. eigenvalues -- 1.41035 1.42351 1.43934 1.45256 1.46406 Alpha virt. eigenvalues -- 1.48166 1.48396 1.49774 1.51074 1.51263 Alpha virt. eigenvalues -- 1.52064 1.53026 1.53620 1.55414 1.56030 Alpha virt. eigenvalues -- 1.58157 1.58595 1.60824 1.62866 1.63323 Alpha virt. eigenvalues -- 1.64858 1.68151 1.69310 1.70790 1.72124 Alpha virt. eigenvalues -- 1.73630 1.78415 1.81617 1.83103 1.84959 Alpha virt. eigenvalues -- 1.87855 1.91126 1.93582 1.94580 1.96582 Alpha virt. eigenvalues -- 1.97268 1.98322 2.01080 2.03949 2.06553 Alpha virt. eigenvalues -- 2.09742 2.13656 2.16571 2.18292 2.20519 Alpha virt. eigenvalues -- 2.24621 2.26135 2.30003 2.33726 2.36897 Alpha virt. eigenvalues -- 2.39192 2.41991 2.44288 2.46875 2.48137 Alpha virt. eigenvalues -- 2.48647 2.53290 2.54734 2.56077 2.56995 Alpha virt. eigenvalues -- 2.58613 2.59349 2.61035 2.61897 2.62539 Alpha virt. eigenvalues -- 2.65420 2.67222 2.70556 2.71805 2.73144 Alpha virt. eigenvalues -- 2.75135 2.77564 2.77993 2.79065 2.81150 Alpha virt. eigenvalues -- 2.81947 2.84131 2.85554 2.87793 2.88456 Alpha virt. eigenvalues -- 2.88763 2.91712 2.92762 2.92884 2.93250 Alpha virt. eigenvalues -- 2.95974 2.97027 2.98422 2.99515 3.00300 Alpha virt. eigenvalues -- 3.00976 3.01944 3.04314 3.05189 3.05627 Alpha virt. eigenvalues -- 3.06700 3.07815 3.08678 3.12119 3.14937 Alpha virt. eigenvalues -- 3.15414 3.16557 3.16879 3.17305 3.18960 Alpha virt. eigenvalues -- 3.20075 3.22341 3.23954 3.24992 3.25714 Alpha virt. eigenvalues -- 3.28069 3.28724 3.29560 3.30252 3.31782 Alpha virt. eigenvalues -- 3.33138 3.33393 3.35668 3.36127 3.36904 Alpha virt. eigenvalues -- 3.38618 3.39798 3.40575 3.41977 3.42573 Alpha virt. eigenvalues -- 3.43243 3.43799 3.45802 3.47077 3.47605 Alpha virt. eigenvalues -- 3.50075 3.51122 3.52607 3.53658 3.55653 Alpha virt. eigenvalues -- 3.56727 3.57161 3.59163 3.60851 3.61397 Alpha virt. eigenvalues -- 3.63465 3.64135 3.65734 3.66555 3.68521 Alpha virt. eigenvalues -- 3.69805 3.70297 3.71678 3.73846 3.74490 Alpha virt. eigenvalues -- 3.75632 3.76355 3.79627 3.80422 3.81883 Alpha virt. eigenvalues -- 3.84798 3.86276 3.89070 3.89742 3.91371 Alpha virt. eigenvalues -- 3.92238 3.93708 3.94724 3.95529 3.97755 Alpha virt. eigenvalues -- 3.98858 3.99733 4.00925 4.01250 4.01864 Alpha virt. eigenvalues -- 4.03582 4.04096 4.04939 4.05714 4.06649 Alpha virt. eigenvalues -- 4.06875 4.08830 4.09246 4.09941 4.11204 Alpha virt. eigenvalues -- 4.11415 4.14169 4.14398 4.15758 4.16713 Alpha virt. eigenvalues -- 4.17974 4.18361 4.18936 4.19987 4.21560 Alpha virt. eigenvalues -- 4.24742 4.25612 4.26611 4.28739 4.30740 Alpha virt. eigenvalues -- 4.31738 4.32281 4.33843 4.34911 4.38059 Alpha virt. eigenvalues -- 4.41397 4.42421 4.45967 4.48070 4.50192 Alpha virt. eigenvalues -- 4.51542 4.53545 4.56476 4.57436 4.59699 Alpha virt. eigenvalues -- 4.60881 4.62282 4.65148 4.65702 4.67620 Alpha virt. eigenvalues -- 4.67790 4.69025 4.71447 4.73291 4.74743 Alpha virt. eigenvalues -- 4.75997 4.78808 4.79518 4.83065 4.85258 Alpha virt. eigenvalues -- 4.86831 4.92532 4.93416 4.99058 5.03438 Alpha virt. eigenvalues -- 5.05769 5.07609 5.10035 5.11983 5.14939 Alpha virt. eigenvalues -- 5.15931 5.16595 5.19149 5.20125 5.20775 Alpha virt. eigenvalues -- 5.22784 5.24257 5.26362 5.28670 5.30608 Alpha virt. eigenvalues -- 5.31450 5.32867 5.33893 5.35085 5.35879 Alpha virt. eigenvalues -- 5.37083 5.39511 5.40016 5.42380 5.43325 Alpha virt. eigenvalues -- 5.44842 5.49395 5.50615 5.54837 5.56881 Alpha virt. eigenvalues -- 5.58646 5.59771 5.62079 5.65104 5.66533 Alpha virt. eigenvalues -- 5.67691 5.69932 5.70837 5.73833 5.78502 Alpha virt. eigenvalues -- 5.90287 5.98504 6.12579 6.16587 6.39901 Alpha virt. eigenvalues -- 6.43197 6.44905 6.53710 6.55528 6.59780 Alpha virt. eigenvalues -- 6.62295 6.72177 6.75809 6.78476 6.85750 Alpha virt. eigenvalues -- 6.90897 7.03611 7.38135 7.39926 7.41613 Alpha virt. eigenvalues -- 7.46244 7.67761 22.88777 23.15887 23.59199 Alpha virt. eigenvalues -- 23.64601 23.75569 23.84871 43.73087 44.22220 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277570 0.114722 0.327326 -0.035362 -0.049850 -0.016988 2 C 0.114722 5.119939 -0.063045 0.011164 -0.002742 -0.010259 3 C 0.327326 -0.063045 4.856757 0.418616 0.409320 0.406735 4 H -0.035362 0.011164 0.418616 0.544721 -0.021020 -0.021229 5 H -0.049850 -0.002742 0.409320 -0.021020 0.544748 -0.016033 6 H -0.016988 -0.010259 0.406735 -0.021229 -0.016033 0.552715 7 C 0.286936 -0.045711 -0.060135 -0.012749 -0.001856 0.008121 8 H 0.003715 -0.029089 0.008085 0.000043 -0.000133 -0.000329 9 H -0.068541 0.008365 -0.004376 -0.000256 0.001827 0.000027 10 H -0.043009 0.015799 -0.011376 0.003578 0.000091 0.000086 11 C 0.155440 0.073178 -0.016204 -0.006304 0.005518 -0.005114 12 H -0.013451 -0.001382 -0.010099 0.001466 0.000006 -0.000317 13 H -0.019058 0.003607 0.001659 0.000256 -0.000237 0.000235 14 H -0.008257 -0.012649 0.002922 0.000312 -0.000187 -0.000006 15 C -0.072583 0.333147 -0.012935 -0.000008 0.000652 -0.002655 16 H 0.003051 -0.047950 0.001486 -0.000015 0.000493 -0.000528 17 H 0.008528 -0.020166 0.000657 0.000034 -0.000103 0.000188 18 H 0.013823 -0.045548 -0.008479 0.000337 0.000108 0.000009 19 O -0.043159 0.046719 -0.010789 0.000234 0.011434 -0.000041 20 H 0.002023 -0.003415 0.000378 -0.000017 -0.001026 0.000011 21 H -0.001816 -0.004084 0.001043 -0.000050 -0.000550 -0.000009 22 O -0.078169 0.367237 0.000685 -0.000132 0.000105 0.000026 23 H 0.012866 -0.034279 -0.000308 0.000029 -0.000029 -0.000014 7 8 9 10 11 12 1 C 0.286936 0.003715 -0.068541 -0.043009 0.155440 -0.013451 2 C -0.045711 -0.029089 0.008365 0.015799 0.073178 -0.001382 3 C -0.060135 0.008085 -0.004376 -0.011376 -0.016204 -0.010099 4 H -0.012749 0.000043 -0.000256 0.003578 -0.006304 0.001466 5 H -0.001856 -0.000133 0.001827 0.000091 0.005518 0.000006 6 H 0.008121 -0.000329 0.000027 0.000086 -0.005114 -0.000317 7 C 4.870614 0.399028 0.411815 0.418342 -0.003724 0.000747 8 H 0.399028 0.542886 -0.018681 -0.019615 -0.005215 0.000170 9 H 0.411815 -0.018681 0.552102 -0.018149 0.004439 -0.000210 10 H 0.418342 -0.019615 -0.018149 0.541174 -0.005829 0.000544 11 C -0.003724 -0.005215 0.004439 -0.005829 4.964872 0.388359 12 H 0.000747 0.000170 -0.000210 0.000544 0.388359 0.501037 13 H 0.001033 0.000112 -0.000185 0.000296 0.376580 -0.012691 14 H -0.008097 0.000958 0.000142 0.000217 0.405845 -0.007098 15 C 0.005876 -0.000340 0.001695 -0.000048 -0.007480 -0.001721 16 H 0.000053 0.000014 -0.000173 -0.000059 0.004595 -0.000254 17 H -0.000761 -0.000003 -0.000032 0.000024 -0.009604 0.000830 18 H 0.000577 -0.000050 -0.000063 -0.000038 0.001607 -0.001047 19 O -0.004850 -0.001113 0.019917 0.000661 0.000047 -0.000028 20 H -0.000324 0.000022 0.000228 0.000012 -0.000031 0.000002 21 H 0.000013 0.000099 -0.000081 -0.000018 0.000165 -0.000007 22 O -0.000621 0.010265 0.000482 0.000244 -0.028115 0.002066 23 H -0.000853 -0.000393 -0.000105 0.000028 -0.002662 0.000179 13 14 15 16 17 18 1 C -0.019058 -0.008257 -0.072583 0.003051 0.008528 0.013823 2 C 0.003607 -0.012649 0.333147 -0.047950 -0.020166 -0.045548 3 C 0.001659 0.002922 -0.012935 0.001486 0.000657 -0.008479 4 H 0.000256 0.000312 -0.000008 -0.000015 0.000034 0.000337 5 H -0.000237 -0.000187 0.000652 0.000493 -0.000103 0.000108 6 H 0.000235 -0.000006 -0.002655 -0.000528 0.000188 0.000009 7 C 0.001033 -0.008097 0.005876 0.000053 -0.000761 0.000577 8 H 0.000112 0.000958 -0.000340 0.000014 -0.000003 -0.000050 9 H -0.000185 0.000142 0.001695 -0.000173 -0.000032 -0.000063 10 H 0.000296 0.000217 -0.000048 -0.000059 0.000024 -0.000038 11 C 0.376580 0.405845 -0.007480 0.004595 -0.009604 0.001607 12 H -0.012691 -0.007098 -0.001721 -0.000254 0.000830 -0.001047 13 H 0.506742 -0.013302 -0.012062 0.000463 0.000361 -0.001341 14 H -0.013302 0.473232 0.001880 -0.000146 0.000245 -0.000000 15 C -0.012062 0.001880 4.863468 0.392275 0.395709 0.410792 16 H 0.000463 -0.000146 0.392275 0.518216 -0.014390 -0.012113 17 H 0.000361 0.000245 0.395709 -0.014390 0.540822 -0.018199 18 H -0.001341 -0.000000 0.410792 -0.012113 -0.018199 0.540708 19 O -0.000012 -0.000014 -0.019182 0.021584 0.000482 0.000006 20 H 0.000002 0.000001 0.001261 -0.000931 -0.000016 -0.000011 21 H 0.000004 -0.000007 0.001449 -0.001559 -0.000136 0.000032 22 O -0.002201 0.004392 -0.041399 0.000261 -0.004275 0.003702 23 H 0.001282 0.000002 -0.010294 -0.000409 0.005441 0.000615 19 20 21 22 23 1 C -0.043159 0.002023 -0.001816 -0.078169 0.012866 2 C 0.046719 -0.003415 -0.004084 0.367237 -0.034279 3 C -0.010789 0.000378 0.001043 0.000685 -0.000308 4 H 0.000234 -0.000017 -0.000050 -0.000132 0.000029 5 H 0.011434 -0.001026 -0.000550 0.000105 -0.000029 6 H -0.000041 0.000011 -0.000009 0.000026 -0.000014 7 C -0.004850 -0.000324 0.000013 -0.000621 -0.000853 8 H -0.001113 0.000022 0.000099 0.010265 -0.000393 9 H 0.019917 0.000228 -0.000081 0.000482 -0.000105 10 H 0.000661 0.000012 -0.000018 0.000244 0.000028 11 C 0.000047 -0.000031 0.000165 -0.028115 -0.002662 12 H -0.000028 0.000002 -0.000007 0.002066 0.000179 13 H -0.000012 0.000002 0.000004 -0.002201 0.001282 14 H -0.000014 0.000001 -0.000007 0.004392 0.000002 15 C -0.019182 0.001261 0.001449 -0.041399 -0.010294 16 H 0.021584 -0.000931 -0.001559 0.000261 -0.000409 17 H 0.000482 -0.000016 -0.000136 -0.004275 0.005441 18 H 0.000006 -0.000011 0.000032 0.003702 0.000615 19 O 7.774995 0.309502 0.304816 -0.005300 -0.000067 20 H 0.309502 0.493167 -0.011453 0.000139 0.000017 21 H 0.304816 -0.011453 0.478558 0.005856 -0.000135 22 O -0.005300 0.000139 0.005856 7.691473 0.326648 23 H -0.000067 0.000017 -0.000135 0.326648 0.456532 Mulliken charges: 1 1 C 0.244242 2 C 0.226442 3 C -0.237924 4 H 0.116351 5 H 0.119465 6 H 0.105367 7 C -0.263475 8 H 0.109562 9 H 0.109813 10 H 0.117046 11 C -0.290365 12 H 0.152898 13 H 0.168455 14 H 0.159616 15 C -0.227496 16 H 0.136037 17 H 0.114365 18 H 0.114574 19 O -0.405844 20 H 0.210459 21 H 0.227869 22 O -0.253368 23 H 0.245908 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244242 2 C 0.226442 3 C 0.103259 7 C 0.072947 11 C 0.190605 15 C 0.137481 19 O 0.032485 22 O -0.007461 APT charges: 1 1 C 0.251567 2 C 0.045563 3 C -1.018677 4 H 0.460434 5 H 0.323430 6 H 0.326160 7 C -1.073080 8 H 0.349734 9 H 0.309155 10 H 0.464332 11 C -1.021314 12 H 0.397679 13 H 0.414099 14 H 0.446311 15 C -0.978338 16 H 0.312095 17 H 0.488508 18 H 0.329420 19 O -1.143058 20 H 0.742650 21 H 0.413403 22 O -0.525708 23 H 0.685634 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.251567 2 C 0.045563 3 C 0.091347 7 C 0.050142 11 C 0.236775 15 C 0.151686 19 O 0.012995 22 O 0.159926 Electronic spatial extent (au): = 1108.6061 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0363 Y= -2.3409 Z= -0.8776 Tot= 2.7063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0303 YY= -35.2810 ZZ= -44.4094 XY= -2.4707 XZ= 2.4078 YZ= 3.0043 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2099 YY= 1.9593 ZZ= -7.1692 XY= -2.4707 XZ= 2.4078 YZ= 3.0043 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.9624 YYY= -12.4572 ZZZ= 12.6694 XYY= 7.3239 XXY= 3.1369 XXZ= -4.9958 XZZ= 2.0815 YZZ= -1.3230 YYZ= -4.8286 XYZ= -2.6786 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -327.9196 YYYY= -406.7183 ZZZZ= -327.9510 XXXY= -17.1627 XXXZ= 17.4662 YYYX= -16.8410 YYYZ= 32.0719 ZZZX= 1.8754 ZZZY= 12.1391 XXYY= -163.7455 XXZZ= -135.4032 YYZZ= -116.2364 XXYZ= 15.4529 YYXZ= 0.0793 ZZXY= -1.0922 N-N= 4.355128887934D+02 E-N=-1.764039978213D+03 KE= 3.860539348893D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.132 -1.434 121.700 0.482 4.513 108.885 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007937900 -0.001746492 -0.000758527 2 6 -0.006201207 -0.003255712 -0.000152445 3 6 0.001253956 -0.001256790 -0.000607152 4 1 0.000838850 -0.000924937 -0.000039207 5 1 0.001107907 -0.001415807 -0.001728172 6 1 0.000658450 0.000104629 0.000695715 7 6 0.001586569 -0.001014951 0.000126888 8 1 0.000713812 0.000403788 -0.000879017 9 1 0.001607964 -0.001536416 0.001384432 10 1 0.000989375 -0.000582534 -0.000428434 11 6 -0.001769641 0.007235716 0.000759755 12 1 0.003238851 0.003750936 0.000442988 13 1 -0.005963931 0.005096655 0.000804406 14 1 0.001749960 0.003102218 -0.000205288 15 6 -0.001364687 -0.001594117 -0.000043746 16 1 -0.000925737 -0.001868748 0.001593184 17 1 -0.000819582 -0.001260830 -0.000010446 18 1 -0.000663574 0.000373310 -0.001218672 19 8 -0.000134577 -0.000700026 -0.000038721 20 1 0.000225921 0.000085711 0.000211026 21 1 -0.000703787 0.000013408 -0.000331733 22 8 -0.001382914 -0.001356629 0.000656440 23 1 -0.001979881 -0.001652382 -0.000233275 ------------------------------------------------------------------- Cartesian Forces: Max 0.007937900 RMS 0.002169556 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 5 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.49980 # OF POINTS ALONG THE PATH = 5 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.217529 0.619742 -0.068596 2 6 0 0.210057 -0.784590 -0.186368 3 6 0 -0.029656 1.292023 1.263324 4 1 0 0.416368 2.285530 1.261533 5 1 0 -1.106664 1.415584 1.397413 6 1 0 0.352415 0.734857 2.111110 7 6 0 -0.205326 1.467544 -1.247293 8 1 0 0.024099 1.003418 -2.199560 9 1 0 -1.286979 1.614412 -1.192997 10 1 0 0.263313 2.448154 -1.189281 11 6 0 1.969150 0.115164 -0.231325 12 1 0 2.377750 0.652281 0.608293 13 1 0 2.331059 -0.919691 -0.177204 14 1 0 2.195029 0.499717 -1.213801 15 6 0 0.230336 -1.721208 0.964788 16 1 0 -0.815059 -1.952229 1.164439 17 1 0 0.764271 -2.634482 0.711688 18 1 0 0.671990 -1.292540 1.858341 19 8 0 -2.670479 -0.451584 -0.012146 20 1 0 -3.523321 -0.018168 0.090921 21 1 0 -2.720442 -0.888968 -0.867733 22 8 0 0.047491 -1.274949 -1.402140 23 1 0 0.287069 -2.210017 -1.443407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.409282 0.000000 3 C 1.512307 2.543893 0.000000 4 H 2.140941 3.400679 1.089035 0.000000 5 H 2.129797 3.013782 1.092333 1.759232 0.000000 6 H 2.186908 2.758150 1.084045 1.769310 1.761154 7 C 1.512250 2.523927 2.522868 2.711053 2.794562 8 H 2.173852 2.698981 3.475306 3.711718 3.792984 9 H 2.125368 3.001604 2.778184 3.062108 2.604280 10 H 2.145023 3.385160 2.727223 2.460967 3.103873 11 C 1.830098 1.976357 2.759384 3.057817 3.715443 12 H 2.264022 2.719371 2.575644 2.634623 3.653284 13 H 2.616994 2.125320 3.541155 4.001180 4.444195 14 H 2.288320 2.577824 3.422444 3.532710 4.307950 15 C 2.558924 1.484191 3.039125 4.022016 3.437179 16 H 3.033421 2.058864 3.339431 4.414118 3.388432 17 H 3.390833 2.129732 4.043769 4.962850 4.513718 18 H 2.752534 2.156903 2.743413 3.636496 3.272613 19 O 3.080830 2.904950 3.411881 4.317716 2.814017 20 H 3.798201 3.821310 3.911116 4.711530 3.098839 21 H 3.398014 3.010478 4.066750 4.944774 3.611942 22 O 2.323168 1.320978 3.701351 4.461865 4.050746 23 H 3.146820 1.902083 4.437453 5.248176 4.812248 6 7 8 9 10 6 H 0.000000 7 C 3.482352 0.000000 8 H 4.331489 1.083911 0.000000 9 H 3.791880 1.092927 1.762216 0.000000 10 H 3.719665 1.088387 1.779087 1.760268 0.000000 11 C 2.912877 2.754899 2.906230 3.711460 3.044734 12 H 2.523342 3.283311 3.680627 4.195304 3.305643 13 H 3.448034 3.643793 3.620820 4.532516 4.079492 14 H 3.808615 2.588342 2.436878 3.656139 2.743818 15 C 2.713155 3.905283 4.180816 4.252604 4.693046 16 H 3.078898 4.228837 4.555933 4.301295 5.105512 17 H 3.671574 4.648047 4.717790 5.088079 5.449572 18 H 2.067935 4.246493 4.707202 4.647428 4.842294 19 O 3.879916 3.359407 3.763318 2.752602 4.289669 20 H 4.435036 3.873919 4.344437 3.052047 4.696836 21 H 4.577419 3.467423 3.589901 2.903019 4.488048 22 O 4.058969 2.758471 2.413998 3.189507 3.735424 23 H 4.616399 3.715557 3.311659 4.143258 4.665158 11 12 13 14 15 11 C 0.000000 12 H 1.077222 0.000000 13 H 1.097648 1.757920 0.000000 14 H 1.078963 1.837577 1.762882 0.000000 15 C 2.797574 3.220547 2.521827 3.679507 0.000000 16 H 3.738194 4.157739 3.572702 4.552877 1.089074 17 H 3.146674 3.662897 2.487058 3.946869 1.087757 18 H 2.833895 2.873076 2.652352 3.869094 1.085012 19 O 4.679253 5.204621 5.026107 5.101188 3.313771 20 H 5.503532 5.961528 5.929452 5.888127 4.213542 21 H 4.837931 5.526813 5.098572 5.119577 3.571813 22 O 2.644995 3.631276 2.615599 2.792281 2.415559 23 H 3.115286 4.095506 2.728755 3.322000 2.457957 16 17 18 19 20 16 H 0.000000 17 H 1.778971 0.000000 18 H 1.768616 1.767523 0.000000 19 O 2.660615 4.133581 3.921483 0.000000 20 H 3.496815 5.061018 4.727413 0.962191 0.000000 21 H 2.981733 4.205308 4.370691 0.962201 1.523786 22 O 2.791062 2.613498 3.319796 3.161863 4.069328 23 H 2.842886 2.247738 3.448401 3.726619 4.655904 21 22 23 21 H 0.000000 22 O 2.845352 0.000000 23 H 3.334921 0.966153 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9314598 1.6314883 1.4004327 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6534999992 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.6196542955 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15648 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.74D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000208 -0.001850 0.000043 Rot= 1.000000 0.000059 -0.000020 0.000103 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7404123. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1563. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1566 1021. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1563. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 1571 540. Error on total polarization charges = 0.00891 SCF Done: E(RB3LYP) = -388.118832301 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29159940D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.22241 -19.14307 -10.33891 -10.26738 -10.23786 Alpha occ. eigenvalues -- -10.20952 -10.19431 -10.19061 -1.14486 -1.02858 Alpha occ. eigenvalues -- -0.89490 -0.79426 -0.74822 -0.72728 -0.70153 Alpha occ. eigenvalues -- -0.61901 -0.55133 -0.54750 -0.52472 -0.51193 Alpha occ. eigenvalues -- -0.48559 -0.47980 -0.44603 -0.43520 -0.42806 Alpha occ. eigenvalues -- -0.41915 -0.41292 -0.41071 -0.40639 -0.40509 Alpha occ. eigenvalues -- -0.38118 -0.33987 -0.33414 Alpha virt. eigenvalues -- -0.05606 -0.00575 -0.00002 0.02637 0.04202 Alpha virt. eigenvalues -- 0.06086 0.06597 0.07498 0.08463 0.08751 Alpha virt. eigenvalues -- 0.09821 0.10878 0.11345 0.12203 0.12487 Alpha virt. eigenvalues -- 0.13686 0.14264 0.14573 0.15821 0.17327 Alpha virt. eigenvalues -- 0.18035 0.20434 0.20628 0.21277 0.21750 Alpha virt. eigenvalues -- 0.23145 0.24759 0.25931 0.27503 0.29184 Alpha virt. eigenvalues -- 0.30239 0.30756 0.32128 0.32217 0.35458 Alpha virt. eigenvalues -- 0.36455 0.37147 0.38179 0.39326 0.39502 Alpha virt. eigenvalues -- 0.40700 0.41049 0.41839 0.42134 0.42912 Alpha virt. eigenvalues -- 0.42990 0.43783 0.44374 0.45057 0.45475 Alpha virt. eigenvalues -- 0.45583 0.47140 0.47339 0.48076 0.49356 Alpha virt. eigenvalues -- 0.50784 0.51234 0.52617 0.52762 0.54249 Alpha virt. eigenvalues -- 0.55598 0.56824 0.59135 0.59597 0.61467 Alpha virt. eigenvalues -- 0.63956 0.65197 0.67825 0.69458 0.71180 Alpha virt. eigenvalues -- 0.72190 0.72478 0.73729 0.75961 0.78385 Alpha virt. eigenvalues -- 0.79445 0.80023 0.81720 0.82427 0.84029 Alpha virt. eigenvalues -- 0.84949 0.86819 0.87989 0.89982 0.90890 Alpha virt. eigenvalues -- 0.92808 0.92886 0.94025 0.94823 0.95157 Alpha virt. eigenvalues -- 0.98452 0.99873 1.00524 1.01567 1.02899 Alpha virt. eigenvalues -- 1.03724 1.04663 1.05691 1.07628 1.09121 Alpha virt. eigenvalues -- 1.10977 1.11908 1.12141 1.15322 1.15829 Alpha virt. eigenvalues -- 1.16287 1.18741 1.19855 1.19988 1.22099 Alpha virt. eigenvalues -- 1.23123 1.23530 1.25203 1.25782 1.27610 Alpha virt. eigenvalues -- 1.29010 1.29335 1.31135 1.31929 1.33816 Alpha virt. eigenvalues -- 1.36431 1.38037 1.38597 1.39580 1.39821 Alpha virt. eigenvalues -- 1.41027 1.42565 1.43704 1.45413 1.46571 Alpha virt. eigenvalues -- 1.48283 1.48457 1.49639 1.50851 1.51254 Alpha virt. eigenvalues -- 1.51991 1.53426 1.53874 1.55572 1.56202 Alpha virt. eigenvalues -- 1.58566 1.59027 1.61091 1.63094 1.63572 Alpha virt. eigenvalues -- 1.65433 1.67889 1.69134 1.70702 1.71791 Alpha virt. eigenvalues -- 1.73988 1.78291 1.81408 1.83600 1.84333 Alpha virt. eigenvalues -- 1.87505 1.90994 1.93125 1.94571 1.95934 Alpha virt. eigenvalues -- 1.97561 1.98341 2.01191 2.03877 2.06848 Alpha virt. eigenvalues -- 2.09771 2.13701 2.16997 2.18462 2.20653 Alpha virt. eigenvalues -- 2.24669 2.26099 2.30152 2.32997 2.37292 Alpha virt. eigenvalues -- 2.39169 2.42096 2.45182 2.47289 2.48042 Alpha virt. eigenvalues -- 2.48586 2.53500 2.54775 2.55980 2.56900 Alpha virt. eigenvalues -- 2.58552 2.59028 2.61311 2.61646 2.62865 Alpha virt. eigenvalues -- 2.66086 2.66769 2.70360 2.71756 2.73244 Alpha virt. eigenvalues -- 2.74845 2.77453 2.77905 2.79175 2.81373 Alpha virt. eigenvalues -- 2.81710 2.84227 2.85998 2.87484 2.88416 Alpha virt. eigenvalues -- 2.88885 2.91850 2.92739 2.93299 2.93378 Alpha virt. eigenvalues -- 2.95890 2.97019 2.98419 2.99491 3.00557 Alpha virt. eigenvalues -- 3.01129 3.02158 3.04221 3.05199 3.06418 Alpha virt. eigenvalues -- 3.06852 3.07773 3.09267 3.12492 3.14937 Alpha virt. eigenvalues -- 3.15703 3.16780 3.17000 3.17531 3.19250 Alpha virt. eigenvalues -- 3.20098 3.22069 3.23999 3.24858 3.25455 Alpha virt. eigenvalues -- 3.28110 3.28780 3.29380 3.30178 3.31564 Alpha virt. eigenvalues -- 3.33253 3.33419 3.35535 3.36081 3.37345 Alpha virt. eigenvalues -- 3.38455 3.39681 3.40392 3.42000 3.42421 Alpha virt. eigenvalues -- 3.43105 3.43768 3.45951 3.46884 3.48482 Alpha virt. eigenvalues -- 3.50048 3.51529 3.52613 3.53679 3.55935 Alpha virt. eigenvalues -- 3.56289 3.57004 3.59485 3.60643 3.61815 Alpha virt. eigenvalues -- 3.63143 3.64352 3.65470 3.66628 3.68830 Alpha virt. eigenvalues -- 3.69980 3.70272 3.72492 3.73853 3.74548 Alpha virt. eigenvalues -- 3.75593 3.76456 3.79165 3.80486 3.81653 Alpha virt. eigenvalues -- 3.84800 3.86160 3.89141 3.89586 3.91220 Alpha virt. eigenvalues -- 3.92267 3.93522 3.94945 3.95706 3.97746 Alpha virt. eigenvalues -- 3.99254 3.99718 4.01397 4.01625 4.02090 Alpha virt. eigenvalues -- 4.03535 4.04095 4.05126 4.05627 4.06694 Alpha virt. eigenvalues -- 4.07012 4.08830 4.09216 4.10112 4.11230 Alpha virt. eigenvalues -- 4.11747 4.14001 4.14300 4.15697 4.16668 Alpha virt. eigenvalues -- 4.17904 4.18316 4.19036 4.19608 4.21001 Alpha virt. eigenvalues -- 4.25004 4.25632 4.28115 4.29137 4.30993 Alpha virt. eigenvalues -- 4.31975 4.32356 4.34085 4.34161 4.38367 Alpha virt. eigenvalues -- 4.41620 4.42690 4.46517 4.48164 4.50494 Alpha virt. eigenvalues -- 4.51797 4.53906 4.57009 4.57258 4.59704 Alpha virt. eigenvalues -- 4.61549 4.62247 4.65145 4.65805 4.67408 Alpha virt. eigenvalues -- 4.68138 4.68956 4.71867 4.73570 4.75001 Alpha virt. eigenvalues -- 4.76245 4.78855 4.79904 4.82586 4.84939 Alpha virt. eigenvalues -- 4.86744 4.91137 4.92740 4.98517 5.03473 Alpha virt. eigenvalues -- 5.05768 5.06439 5.10045 5.12461 5.14455 Alpha virt. eigenvalues -- 5.15564 5.16613 5.18535 5.20508 5.20861 Alpha virt. eigenvalues -- 5.22732 5.24622 5.26541 5.28766 5.30666 Alpha virt. eigenvalues -- 5.31364 5.32766 5.33989 5.35505 5.36342 Alpha virt. eigenvalues -- 5.36931 5.39754 5.40211 5.42936 5.43441 Alpha virt. eigenvalues -- 5.45355 5.49073 5.50198 5.55263 5.56669 Alpha virt. eigenvalues -- 5.58699 5.59892 5.62053 5.65218 5.66456 Alpha virt. eigenvalues -- 5.67766 5.69937 5.71240 5.73696 5.78770 Alpha virt. eigenvalues -- 5.89940 5.99707 6.12619 6.16562 6.39807 Alpha virt. eigenvalues -- 6.43093 6.44760 6.53689 6.55397 6.59544 Alpha virt. eigenvalues -- 6.61842 6.72094 6.75800 6.78698 6.85362 Alpha virt. eigenvalues -- 6.90804 7.03315 7.38145 7.39916 7.41390 Alpha virt. eigenvalues -- 7.45896 7.67735 22.89608 23.16464 23.59380 Alpha virt. eigenvalues -- 23.64400 23.75622 23.83667 43.73109 44.21018 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242462 0.124950 0.326565 -0.036679 -0.048753 -0.015656 2 C 0.124950 5.108177 -0.058110 0.011319 -0.003509 -0.011083 3 C 0.326565 -0.058110 4.859237 0.419026 0.410661 0.404903 4 H -0.036679 0.011319 0.419026 0.547063 -0.021363 -0.021233 5 H -0.048753 -0.003509 0.410661 -0.021363 0.546634 -0.016413 6 H -0.015656 -0.011083 0.404903 -0.021233 -0.016413 0.554555 7 C 0.291983 -0.045879 -0.061544 -0.012666 -0.002051 0.008348 8 H 0.003520 -0.028336 0.008207 0.000044 -0.000122 -0.000339 9 H -0.067787 0.007335 -0.004254 -0.000297 0.002000 0.000030 10 H -0.044078 0.015805 -0.011091 0.003484 0.000057 0.000088 11 C 0.175270 0.058130 -0.017118 -0.006133 0.005557 -0.005356 12 H -0.016725 0.000552 -0.009584 0.001478 0.000002 -0.000250 13 H -0.023332 0.006239 0.001752 0.000236 -0.000246 0.000280 14 H -0.009576 -0.011778 0.003002 0.000323 -0.000193 -0.000020 15 C -0.069095 0.332019 -0.012801 0.000003 0.000523 -0.002252 16 H 0.003304 -0.046269 0.001424 -0.000006 0.000465 -0.000536 17 H 0.007273 -0.019785 0.000698 0.000031 -0.000099 0.000177 18 H 0.015332 -0.046632 -0.008808 0.000364 0.000082 0.000014 19 O -0.042982 0.047367 -0.010377 0.000225 0.011359 -0.000027 20 H 0.002012 -0.003457 0.000376 -0.000017 -0.001018 0.000011 21 H -0.001561 -0.004172 0.001005 -0.000048 -0.000559 -0.000009 22 O -0.076251 0.372848 0.000770 -0.000135 0.000099 0.000017 23 H 0.012516 -0.033943 -0.000328 0.000030 -0.000031 -0.000012 7 8 9 10 11 12 1 C 0.291983 0.003520 -0.067787 -0.044078 0.175270 -0.016725 2 C -0.045879 -0.028336 0.007335 0.015805 0.058130 0.000552 3 C -0.061544 0.008207 -0.004254 -0.011091 -0.017118 -0.009584 4 H -0.012666 0.000044 -0.000297 0.003484 -0.006133 0.001478 5 H -0.002051 -0.000122 0.002000 0.000057 0.005557 0.000002 6 H 0.008348 -0.000339 0.000030 0.000088 -0.005356 -0.000250 7 C 4.874733 0.397961 0.412345 0.418848 -0.005345 0.000791 8 H 0.397961 0.544533 -0.019034 -0.019517 -0.005372 0.000154 9 H 0.412345 -0.019034 0.554734 -0.018499 0.004564 -0.000216 10 H 0.418848 -0.019517 -0.018499 0.543166 -0.005697 0.000554 11 C -0.005345 -0.005372 0.004564 -0.005697 4.954968 0.389181 12 H 0.000791 0.000154 -0.000216 0.000554 0.389181 0.504993 13 H 0.001322 0.000129 -0.000200 0.000278 0.378565 -0.013009 14 H -0.008166 0.001009 0.000138 0.000264 0.406070 -0.007675 15 C 0.005570 -0.000426 0.001740 -0.000032 -0.008097 -0.001664 16 H -0.000002 0.000013 -0.000180 -0.000055 0.004344 -0.000239 17 H -0.000729 -0.000003 -0.000033 0.000023 -0.009163 0.000783 18 H 0.000602 -0.000048 -0.000065 -0.000037 0.001468 -0.000961 19 O -0.005117 -0.001034 0.020032 0.000631 0.000016 -0.000026 20 H -0.000346 0.000021 0.000237 0.000013 -0.000029 0.000002 21 H 0.000013 0.000101 -0.000106 -0.000015 0.000157 -0.000007 22 O -0.000976 0.010081 0.000484 0.000206 -0.025968 0.001898 23 H -0.000775 -0.000370 -0.000118 0.000029 -0.002678 0.000180 13 14 15 16 17 18 1 C -0.023332 -0.009576 -0.069095 0.003304 0.007273 0.015332 2 C 0.006239 -0.011778 0.332019 -0.046269 -0.019785 -0.046632 3 C 0.001752 0.003002 -0.012801 0.001424 0.000698 -0.008808 4 H 0.000236 0.000323 0.000003 -0.000006 0.000031 0.000364 5 H -0.000246 -0.000193 0.000523 0.000465 -0.000099 0.000082 6 H 0.000280 -0.000020 -0.002252 -0.000536 0.000177 0.000014 7 C 0.001322 -0.008166 0.005570 -0.000002 -0.000729 0.000602 8 H 0.000129 0.001009 -0.000426 0.000013 -0.000003 -0.000048 9 H -0.000200 0.000138 0.001740 -0.000180 -0.000033 -0.000065 10 H 0.000278 0.000264 -0.000032 -0.000055 0.000023 -0.000037 11 C 0.378565 0.406070 -0.008097 0.004344 -0.009163 0.001468 12 H -0.013009 -0.007675 -0.001664 -0.000239 0.000783 -0.000961 13 H 0.510937 -0.013494 -0.011907 0.000533 -0.000021 -0.001337 14 H -0.013494 0.477074 0.001778 -0.000140 0.000254 0.000000 15 C -0.011907 0.001778 4.861186 0.390332 0.396359 0.411798 16 H 0.000533 -0.000140 0.390332 0.515672 -0.013573 -0.011921 17 H -0.000021 0.000254 0.396359 -0.013573 0.537404 -0.017770 18 H -0.001337 0.000000 0.411798 -0.011921 -0.017770 0.537547 19 O -0.000014 -0.000013 -0.019130 0.021362 0.000488 -0.000007 20 H 0.000001 0.000001 0.001255 -0.000911 -0.000016 -0.000010 21 H 0.000006 -0.000007 0.001385 -0.001569 -0.000132 0.000032 22 O -0.002519 0.004309 -0.042291 0.000153 -0.004248 0.003562 23 H 0.001097 0.000040 -0.009926 -0.000367 0.005480 0.000596 19 20 21 22 23 1 C -0.042982 0.002012 -0.001561 -0.076251 0.012516 2 C 0.047367 -0.003457 -0.004172 0.372848 -0.033943 3 C -0.010377 0.000376 0.001005 0.000770 -0.000328 4 H 0.000225 -0.000017 -0.000048 -0.000135 0.000030 5 H 0.011359 -0.001018 -0.000559 0.000099 -0.000031 6 H -0.000027 0.000011 -0.000009 0.000017 -0.000012 7 C -0.005117 -0.000346 0.000013 -0.000976 -0.000775 8 H -0.001034 0.000021 0.000101 0.010081 -0.000370 9 H 0.020032 0.000237 -0.000106 0.000484 -0.000118 10 H 0.000631 0.000013 -0.000015 0.000206 0.000029 11 C 0.000016 -0.000029 0.000157 -0.025968 -0.002678 12 H -0.000026 0.000002 -0.000007 0.001898 0.000180 13 H -0.000014 0.000001 0.000006 -0.002519 0.001097 14 H -0.000013 0.000001 -0.000007 0.004309 0.000040 15 C -0.019130 0.001255 0.001385 -0.042291 -0.009926 16 H 0.021362 -0.000911 -0.001569 0.000153 -0.000367 17 H 0.000488 -0.000016 -0.000132 -0.004248 0.005480 18 H -0.000007 -0.000010 0.000032 0.003562 0.000596 19 O 7.773490 0.310039 0.304577 -0.005495 -0.000069 20 H 0.310039 0.492180 -0.011331 0.000149 0.000017 21 H 0.304577 -0.011331 0.478986 0.005647 -0.000129 22 O -0.005495 0.000149 0.005647 7.673342 0.325912 23 H -0.000069 0.000017 -0.000129 0.325912 0.454267 Mulliken charges: 1 1 C 0.247287 2 C 0.228212 3 C -0.243613 4 H 0.114950 5 H 0.116917 6 H 0.104764 7 C -0.268921 8 H 0.108830 9 H 0.107148 10 H 0.115575 11 C -0.287334 12 H 0.149790 13 H 0.164703 14 H 0.156799 15 C -0.226325 16 H 0.138165 17 H 0.116601 18 H 0.116198 19 O -0.405295 20 H 0.210823 21 H 0.227735 22 O -0.241592 23 H 0.248581 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247287 2 C 0.228212 3 C 0.093019 7 C 0.062633 11 C 0.183958 15 C 0.144639 19 O 0.033263 22 O 0.006989 Electronic spatial extent (au): = 1108.4186 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9724 Y= -2.6543 Z= -0.9368 Tot= 2.9780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1909 YY= -35.1836 ZZ= -44.3706 XY= -2.3895 XZ= 2.4248 YZ= 3.1024 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0575 YY= 2.0648 ZZ= -7.1223 XY= -2.3895 XZ= 2.4248 YZ= 3.1024 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4444 YYY= -13.7330 ZZZ= 12.4170 XYY= 7.2960 XXY= 3.0448 XXZ= -4.9589 XZZ= 2.1082 YZZ= -2.0037 YYZ= -4.9418 XYZ= -2.7014 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.2188 YYYY= -406.6858 ZZZZ= -327.7158 XXXY= -18.6573 XXXZ= 17.5283 YYYX= -18.5800 YYYZ= 32.5966 ZZZX= 1.7145 ZZZY= 12.6623 XXYY= -164.0752 XXZZ= -135.2306 YYZZ= -116.0722 XXYZ= 15.5184 YYXZ= 0.0597 ZZXY= -1.6287 N-N= 4.356196542955D+02 E-N=-1.764226778568D+03 KE= 3.860539000203D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.136 -0.119 121.121 0.660 4.403 109.195 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15648 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008774703 -0.001953269 -0.000847512 2 6 -0.006695856 -0.003576795 -0.000146650 3 6 0.001471176 -0.001422529 -0.000684685 4 1 0.000940154 -0.001081326 -0.000080143 5 1 0.001288001 -0.001691382 -0.002066361 6 1 0.000766991 0.000096567 0.000747837 7 6 0.001843329 -0.001155650 0.000141311 8 1 0.000833476 0.000429512 -0.000960855 9 1 0.001852657 -0.001816634 0.001647087 10 1 0.001119094 -0.000708220 -0.000452380 11 6 -0.002075646 0.008200684 0.000836604 12 1 0.003785532 0.004352888 0.000390761 13 1 -0.006709563 0.006027716 0.000957141 14 1 0.002140549 0.003613288 -0.000118643 15 6 -0.001595946 -0.001820652 -0.000060606 16 1 -0.001135503 -0.002175216 0.001855830 17 1 -0.001038577 -0.001472342 -0.000024223 18 1 -0.000816378 0.000399748 -0.001432894 19 8 -0.000114462 -0.000825560 -0.000064138 20 1 0.000347400 0.000110209 0.000271425 21 1 -0.000831981 -0.000005221 -0.000407765 22 8 -0.001643295 -0.001580653 0.000757733 23 1 -0.002505855 -0.001945162 -0.000258875 ------------------------------------------------------------------- Cartesian Forces: Max 0.008774703 RMS 0.002462867 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 6 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 0.59978 # OF POINTS ALONG THE PATH = 6 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.240149 0.614587 -0.070798 2 6 0 0.192811 -0.793824 -0.186802 3 6 0 -0.025885 1.288402 1.261633 4 1 0 0.418789 2.282728 1.261292 5 1 0 -1.103321 1.411150 1.392007 6 1 0 0.354417 0.735074 2.112985 7 6 0 -0.200589 1.464613 -1.246983 8 1 0 0.026275 1.004483 -2.201992 9 1 0 -1.282192 1.609668 -1.188698 10 1 0 0.266200 2.446292 -1.190414 11 6 0 1.963791 0.136495 -0.229197 12 1 0 2.387550 0.663609 0.609237 13 1 0 2.313892 -0.904140 -0.174682 14 1 0 2.200644 0.509128 -1.214051 15 6 0 0.226291 -1.725886 0.964625 16 1 0 -0.818062 -1.957837 1.169214 17 1 0 0.761481 -2.638310 0.711627 18 1 0 0.669834 -1.291559 1.854647 19 8 0 -2.670742 -0.453738 -0.012327 20 1 0 -3.522329 -0.017870 0.091655 21 1 0 -2.722618 -0.889006 -0.868823 22 8 0 0.043267 -1.278991 -1.400120 23 1 0 0.280347 -2.215071 -1.444037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.413973 0.000000 3 C 1.516632 2.545871 0.000000 4 H 2.142211 3.407817 1.089228 0.000000 5 H 2.139911 3.005746 1.092214 1.758850 0.000000 6 H 2.190087 2.766346 1.084252 1.767698 1.761218 7 C 1.516643 2.525725 2.520858 2.710052 2.789632 8 H 2.177097 2.706037 3.475634 3.712454 3.789221 9 H 2.134809 2.992691 2.772298 3.057580 2.594502 10 H 2.146942 3.392783 2.727371 2.461889 3.100968 11 C 1.795718 2.000915 2.740123 3.035605 3.695973 12 H 2.253038 2.752212 2.576947 2.631110 3.654822 13 H 2.572495 2.123982 3.513517 3.976124 4.415023 14 H 2.271935 2.604672 3.419607 3.528170 4.303645 15 C 2.559317 1.481771 3.039365 4.024183 3.433878 16 H 3.045456 2.053185 3.342777 4.418220 3.388375 17 H 3.386047 2.129011 4.042465 4.963485 4.509826 18 H 2.743239 2.154717 2.737132 3.631889 3.265386 19 O 3.101294 2.888951 3.413692 4.319208 2.811898 20 H 3.818722 3.805511 3.911562 4.710968 3.095903 21 H 3.416961 2.995654 4.068454 4.946284 3.608905 22 O 2.321960 1.315253 3.698813 4.462058 4.043203 23 H 3.145531 1.899537 4.437201 5.250539 4.806990 6 7 8 9 10 6 H 0.000000 7 C 3.482763 0.000000 8 H 4.335814 1.084081 0.000000 9 H 3.787415 1.092841 1.762129 0.000000 10 H 3.721356 1.088478 1.777546 1.759961 0.000000 11 C 2.904168 2.735750 2.898154 3.691515 3.023395 12 H 2.529821 3.284147 3.687117 4.194592 3.304062 13 H 3.429283 3.617103 3.603612 4.503251 4.055878 14 H 3.811663 2.584561 2.439116 3.652667 2.737743 15 C 2.718726 3.905473 4.185975 4.247144 4.696046 16 H 3.084993 4.234672 4.566538 4.301424 5.112711 17 H 3.675490 4.647119 4.722250 5.082632 5.451260 18 H 2.067236 4.239602 4.705561 4.635673 4.838062 19 O 3.883531 3.362455 3.767618 2.751284 4.292283 20 H 4.436425 3.876037 4.347253 3.050639 4.697739 21 H 4.582244 3.470325 3.594308 2.901812 4.490063 22 O 4.061425 2.758674 2.420236 3.185261 3.737835 23 H 4.621823 3.716208 3.317314 4.139487 4.668279 11 12 13 14 15 11 C 0.000000 12 H 1.077215 0.000000 13 H 1.099301 1.754364 0.000000 14 H 1.079302 1.839342 1.757964 0.000000 15 C 2.812930 3.241455 2.516220 3.693235 0.000000 16 H 3.752397 4.178696 3.567277 4.569294 1.089188 17 H 3.167056 3.682018 2.490556 3.960529 1.087637 18 H 2.838321 2.885182 2.640303 3.873340 1.085131 19 O 4.676997 5.217387 5.007574 5.108978 3.311434 20 H 5.497662 5.971514 5.909136 5.893642 4.210884 21 H 4.839752 5.541579 5.084141 5.129568 3.571829 22 O 2.657644 3.647859 2.607287 2.808249 2.413551 23 H 3.136827 4.116192 2.732234 3.340912 2.458429 16 17 18 19 20 16 H 0.000000 17 H 1.779715 0.000000 18 H 1.768497 1.768795 0.000000 19 O 2.662851 4.132386 3.917523 0.000000 20 H 3.498237 5.059851 4.722780 0.962285 0.000000 21 H 2.987194 4.206760 4.368990 0.962152 1.523461 22 O 2.793599 2.612097 3.314552 3.157983 4.065623 23 H 2.846357 2.248890 3.447592 3.723038 4.652567 21 22 23 21 H 0.000000 22 O 2.843323 0.000000 23 H 3.332734 0.966634 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9347175 1.6305957 1.4003202 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7576080964 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.7236826864 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.03D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000209 -0.001837 0.000043 Rot= 1.000000 0.000059 -0.000019 0.000093 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1566. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1566 540. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1566. Iteration 1 A^-1*A deviation from orthogonality is 1.55D-15 for 646 67. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -388.120960728 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.32101708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.22736 -19.14350 -10.34238 -10.26388 -10.23532 Alpha occ. eigenvalues -- -10.21081 -10.19300 -10.18937 -1.15053 -1.02900 Alpha occ. eigenvalues -- -0.89432 -0.79511 -0.74682 -0.72613 -0.70227 Alpha occ. eigenvalues -- -0.62085 -0.55269 -0.54862 -0.52511 -0.51327 Alpha occ. eigenvalues -- -0.48473 -0.47883 -0.44562 -0.43553 -0.42960 Alpha occ. eigenvalues -- -0.41763 -0.41225 -0.40988 -0.40559 -0.40469 Alpha occ. eigenvalues -- -0.37996 -0.34284 -0.33449 Alpha virt. eigenvalues -- -0.06294 -0.00224 0.00768 0.02596 0.04192 Alpha virt. eigenvalues -- 0.06086 0.06632 0.07544 0.08497 0.08720 Alpha virt. eigenvalues -- 0.09814 0.10898 0.11289 0.12196 0.12498 Alpha virt. eigenvalues -- 0.13686 0.14360 0.14627 0.15764 0.17328 Alpha virt. eigenvalues -- 0.18056 0.20440 0.20842 0.21356 0.21762 Alpha virt. eigenvalues -- 0.23204 0.24784 0.25929 0.27439 0.29189 Alpha virt. eigenvalues -- 0.30219 0.30754 0.32098 0.32394 0.35500 Alpha virt. eigenvalues -- 0.36325 0.37073 0.38161 0.39218 0.39381 Alpha virt. eigenvalues -- 0.40749 0.41053 0.41650 0.42229 0.42715 Alpha virt. eigenvalues -- 0.43020 0.43811 0.44256 0.45101 0.45402 Alpha virt. eigenvalues -- 0.45608 0.47225 0.47370 0.48184 0.49387 Alpha virt. eigenvalues -- 0.50810 0.51107 0.52691 0.52717 0.54047 Alpha virt. eigenvalues -- 0.55169 0.56714 0.59251 0.59534 0.61578 Alpha virt. eigenvalues -- 0.63825 0.65287 0.67775 0.69419 0.71270 Alpha virt. eigenvalues -- 0.72257 0.72395 0.73720 0.76444 0.78575 Alpha virt. eigenvalues -- 0.79577 0.80398 0.81896 0.82453 0.83977 Alpha virt. eigenvalues -- 0.85028 0.86758 0.88358 0.90018 0.91059 Alpha virt. eigenvalues -- 0.92750 0.93059 0.93676 0.94732 0.95197 Alpha virt. eigenvalues -- 0.98408 0.99678 1.00231 1.01568 1.02748 Alpha virt. eigenvalues -- 1.03783 1.04544 1.05587 1.07540 1.09065 Alpha virt. eigenvalues -- 1.10983 1.11466 1.11957 1.15240 1.15909 Alpha virt. eigenvalues -- 1.16346 1.18671 1.19889 1.20134 1.22133 Alpha virt. eigenvalues -- 1.22979 1.23479 1.25168 1.25930 1.27526 Alpha virt. eigenvalues -- 1.29130 1.29212 1.30905 1.31829 1.33746 Alpha virt. eigenvalues -- 1.36454 1.37960 1.38760 1.39362 1.39826 Alpha virt. eigenvalues -- 1.40975 1.42704 1.43511 1.45584 1.46711 Alpha virt. eigenvalues -- 1.48351 1.48486 1.49568 1.50494 1.51228 Alpha virt. eigenvalues -- 1.52038 1.53517 1.54555 1.55647 1.56410 Alpha virt. eigenvalues -- 1.58732 1.59591 1.61348 1.62588 1.64192 Alpha virt. eigenvalues -- 1.66052 1.67675 1.68964 1.70532 1.71463 Alpha virt. eigenvalues -- 1.74718 1.78196 1.81142 1.83702 1.84279 Alpha virt. eigenvalues -- 1.87215 1.90917 1.92689 1.94431 1.95500 Alpha virt. eigenvalues -- 1.97770 1.98330 2.01340 2.03834 2.07140 Alpha virt. eigenvalues -- 2.09631 2.13848 2.17180 2.18790 2.20832 Alpha virt. eigenvalues -- 2.24595 2.26177 2.30184 2.32086 2.37642 Alpha virt. eigenvalues -- 2.39202 2.42234 2.45987 2.47455 2.47791 Alpha virt. eigenvalues -- 2.48892 2.53468 2.54713 2.56017 2.56622 Alpha virt. eigenvalues -- 2.58240 2.59123 2.61297 2.61524 2.63288 Alpha virt. eigenvalues -- 2.66261 2.66745 2.70288 2.71704 2.73170 Alpha virt. eigenvalues -- 2.74630 2.77077 2.77915 2.79282 2.81323 Alpha virt. eigenvalues -- 2.81521 2.84200 2.85966 2.87099 2.88330 Alpha virt. eigenvalues -- 2.89323 2.91795 2.92711 2.93344 2.93892 Alpha virt. eigenvalues -- 2.95918 2.96981 2.98591 2.99446 3.00637 Alpha virt. eigenvalues -- 3.01401 3.02609 3.04229 3.05210 3.06331 Alpha virt. eigenvalues -- 3.07330 3.07780 3.10334 3.12915 3.14658 Alpha virt. eigenvalues -- 3.15944 3.16910 3.17131 3.17843 3.19654 Alpha virt. eigenvalues -- 3.20343 3.21858 3.23593 3.24934 3.25299 Alpha virt. eigenvalues -- 3.28139 3.28872 3.29374 3.30174 3.31339 Alpha virt. eigenvalues -- 3.33440 3.33537 3.35342 3.35982 3.37557 Alpha virt. eigenvalues -- 3.38380 3.39611 3.40340 3.41805 3.42320 Alpha virt. eigenvalues -- 3.42952 3.43776 3.46212 3.46770 3.49209 Alpha virt. eigenvalues -- 3.50188 3.51856 3.52625 3.53712 3.55406 Alpha virt. eigenvalues -- 3.56333 3.57112 3.59987 3.60186 3.62183 Alpha virt. eigenvalues -- 3.62890 3.64776 3.64942 3.66837 3.68963 Alpha virt. eigenvalues -- 3.69997 3.70281 3.73069 3.73770 3.74882 Alpha virt. eigenvalues -- 3.75574 3.76507 3.78915 3.80652 3.81499 Alpha virt. eigenvalues -- 3.84859 3.86075 3.89058 3.89392 3.91066 Alpha virt. eigenvalues -- 3.92317 3.93214 3.95199 3.95794 3.97723 Alpha virt. eigenvalues -- 3.99422 3.99839 4.01656 4.01992 4.02486 Alpha virt. eigenvalues -- 4.03156 4.04171 4.05238 4.05719 4.06811 Alpha virt. eigenvalues -- 4.07169 4.08939 4.09337 4.10374 4.11206 Alpha virt. eigenvalues -- 4.12198 4.13713 4.14239 4.15246 4.16658 Alpha virt. eigenvalues -- 4.17899 4.18387 4.19059 4.19475 4.20703 Alpha virt. eigenvalues -- 4.25134 4.25619 4.27960 4.29840 4.31577 Alpha virt. eigenvalues -- 4.32169 4.32507 4.34206 4.34770 4.38666 Alpha virt. eigenvalues -- 4.41959 4.43192 4.47055 4.48221 4.50771 Alpha virt. eigenvalues -- 4.52204 4.54429 4.56925 4.57453 4.59732 Alpha virt. eigenvalues -- 4.61963 4.62523 4.65121 4.65954 4.67202 Alpha virt. eigenvalues -- 4.68375 4.69032 4.72188 4.73828 4.74942 Alpha virt. eigenvalues -- 4.76472 4.78979 4.80290 4.82171 4.84540 Alpha virt. eigenvalues -- 4.86451 4.89596 4.92472 4.98007 5.03691 Alpha virt. eigenvalues -- 5.05072 5.05833 5.10017 5.13067 5.14106 Alpha virt. eigenvalues -- 5.15049 5.16437 5.18067 5.20548 5.21385 Alpha virt. eigenvalues -- 5.22816 5.24689 5.26698 5.28816 5.30479 Alpha virt. eigenvalues -- 5.31080 5.32920 5.34116 5.35710 5.36709 Alpha virt. eigenvalues -- 5.37099 5.40041 5.40463 5.43390 5.43628 Alpha virt. eigenvalues -- 5.45585 5.48847 5.49878 5.55660 5.56538 Alpha virt. eigenvalues -- 5.58707 5.59940 5.62122 5.65294 5.66179 Alpha virt. eigenvalues -- 5.67827 5.69863 5.71596 5.73578 5.78964 Alpha virt. eigenvalues -- 5.89540 6.00771 6.12633 6.16360 6.39705 Alpha virt. eigenvalues -- 6.42977 6.44632 6.53652 6.55248 6.59244 Alpha virt. eigenvalues -- 6.61451 6.71980 6.75777 6.78868 6.84947 Alpha virt. eigenvalues -- 6.90727 7.03054 7.38126 7.39882 7.41108 Alpha virt. eigenvalues -- 7.45559 7.67686 22.90059 23.16637 23.59462 Alpha virt. eigenvalues -- 23.64207 23.75561 23.82369 43.73128 44.19843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.208373 0.138628 0.325364 -0.037661 -0.047473 -0.014838 2 C 0.138628 5.086016 -0.052644 0.011246 -0.004062 -0.011568 3 C 0.325364 -0.052644 4.862163 0.419189 0.411813 0.403446 4 H -0.037661 0.011246 0.419189 0.549133 -0.021579 -0.021227 5 H -0.047473 -0.004062 0.411813 -0.021579 0.547949 -0.016774 6 H -0.014838 -0.011568 0.403446 -0.021227 -0.016774 0.556164 7 C 0.296608 -0.045386 -0.062683 -0.012530 -0.002335 0.008542 8 H 0.002746 -0.027224 0.008300 0.000042 -0.000110 -0.000348 9 H -0.066614 0.006368 -0.004229 -0.000324 0.002135 0.000035 10 H -0.044785 0.015565 -0.010762 0.003383 0.000032 0.000088 11 C 0.193123 0.045610 -0.018248 -0.005933 0.005571 -0.005582 12 H -0.019631 0.001881 -0.009089 0.001479 0.000003 -0.000173 13 H -0.027407 0.008398 0.001824 0.000213 -0.000253 0.000330 14 H -0.011274 -0.010860 0.003111 0.000333 -0.000199 -0.000037 15 C -0.065673 0.330883 -0.012741 0.000021 0.000391 -0.001927 16 H 0.003506 -0.044485 0.001329 0.000002 0.000431 -0.000538 17 H 0.006247 -0.019642 0.000743 0.000028 -0.000095 0.000166 18 H 0.016208 -0.047052 -0.009027 0.000383 0.000065 0.000031 19 O -0.042345 0.047801 -0.009972 0.000218 0.011251 -0.000014 20 H 0.001986 -0.003497 0.000369 -0.000016 -0.001005 0.000010 21 H -0.001325 -0.004245 0.000967 -0.000046 -0.000568 -0.000009 22 O -0.074830 0.378352 0.000849 -0.000139 0.000093 0.000007 23 H 0.012265 -0.033692 -0.000345 0.000030 -0.000032 -0.000010 7 8 9 10 11 12 1 C 0.296608 0.002746 -0.066614 -0.044785 0.193123 -0.019631 2 C -0.045386 -0.027224 0.006368 0.015565 0.045610 0.001881 3 C -0.062683 0.008300 -0.004229 -0.010762 -0.018248 -0.009089 4 H -0.012530 0.000042 -0.000324 0.003383 -0.005933 0.001479 5 H -0.002335 -0.000110 0.002135 0.000032 0.005571 0.000003 6 H 0.008542 -0.000348 0.000035 0.000088 -0.005582 -0.000173 7 C 4.879165 0.397221 0.412667 0.419084 -0.007199 0.000863 8 H 0.397221 0.546042 -0.019362 -0.019439 -0.005540 0.000135 9 H 0.412667 -0.019362 0.556768 -0.018724 0.004652 -0.000221 10 H 0.419084 -0.019439 -0.018724 0.544952 -0.005535 0.000564 11 C -0.007199 -0.005540 0.004652 -0.005535 4.944201 0.390326 12 H 0.000863 0.000135 -0.000221 0.000564 0.390326 0.509354 13 H 0.001633 0.000146 -0.000215 0.000256 0.381043 -0.013414 14 H -0.008266 0.001087 0.000138 0.000295 0.406432 -0.008344 15 C 0.005271 -0.000494 0.001776 -0.000022 -0.008568 -0.001628 16 H -0.000052 0.000012 -0.000188 -0.000051 0.004087 -0.000222 17 H -0.000692 -0.000003 -0.000033 0.000022 -0.008629 0.000733 18 H 0.000618 -0.000046 -0.000067 -0.000037 0.001283 -0.000878 19 O -0.005438 -0.000959 0.020094 0.000607 -0.000014 -0.000023 20 H -0.000365 0.000019 0.000252 0.000013 -0.000028 0.000001 21 H 0.000012 0.000101 -0.000132 -0.000012 0.000148 -0.000006 22 O -0.001276 0.009862 0.000474 0.000176 -0.023684 0.001738 23 H -0.000700 -0.000349 -0.000128 0.000030 -0.002659 0.000179 13 14 15 16 17 18 1 C -0.027407 -0.011274 -0.065673 0.003506 0.006247 0.016208 2 C 0.008398 -0.010860 0.330883 -0.044485 -0.019642 -0.047052 3 C 0.001824 0.003111 -0.012741 0.001329 0.000743 -0.009027 4 H 0.000213 0.000333 0.000021 0.000002 0.000028 0.000383 5 H -0.000253 -0.000199 0.000391 0.000431 -0.000095 0.000065 6 H 0.000330 -0.000037 -0.001927 -0.000538 0.000166 0.000031 7 C 0.001633 -0.008266 0.005271 -0.000052 -0.000692 0.000618 8 H 0.000146 0.001087 -0.000494 0.000012 -0.000003 -0.000046 9 H -0.000215 0.000138 0.001776 -0.000188 -0.000033 -0.000067 10 H 0.000256 0.000295 -0.000022 -0.000051 0.000022 -0.000037 11 C 0.381043 0.406432 -0.008568 0.004087 -0.008629 0.001283 12 H -0.013414 -0.008344 -0.001628 -0.000222 0.000733 -0.000878 13 H 0.516108 -0.013766 -0.011739 0.000604 -0.000425 -0.001323 14 H -0.013766 0.481704 0.001686 -0.000134 0.000261 -0.000000 15 C -0.011739 0.001686 4.859018 0.388450 0.397038 0.412569 16 H 0.000604 -0.000134 0.388450 0.513188 -0.012776 -0.011739 17 H -0.000425 0.000261 0.397038 -0.012776 0.533979 -0.017406 18 H -0.001323 -0.000000 0.412569 -0.011739 -0.017406 0.534662 19 O -0.000017 -0.000012 -0.019093 0.021102 0.000494 -0.000015 20 H 0.000001 0.000001 0.001253 -0.000889 -0.000016 -0.000009 21 H 0.000007 -0.000006 0.001329 -0.001575 -0.000127 0.000032 22 O -0.002824 0.004187 -0.043020 0.000027 -0.004236 0.003442 23 H 0.000890 0.000074 -0.009575 -0.000317 0.005489 0.000576 19 20 21 22 23 1 C -0.042345 0.001986 -0.001325 -0.074830 0.012265 2 C 0.047801 -0.003497 -0.004245 0.378352 -0.033692 3 C -0.009972 0.000369 0.000967 0.000849 -0.000345 4 H 0.000218 -0.000016 -0.000046 -0.000139 0.000030 5 H 0.011251 -0.001005 -0.000568 0.000093 -0.000032 6 H -0.000014 0.000010 -0.000009 0.000007 -0.000010 7 C -0.005438 -0.000365 0.000012 -0.001276 -0.000700 8 H -0.000959 0.000019 0.000101 0.009862 -0.000349 9 H 0.020094 0.000252 -0.000132 0.000474 -0.000128 10 H 0.000607 0.000013 -0.000012 0.000176 0.000030 11 C -0.000014 -0.000028 0.000148 -0.023684 -0.002659 12 H -0.000023 0.000001 -0.000006 0.001738 0.000179 13 H -0.000017 0.000001 0.000007 -0.002824 0.000890 14 H -0.000012 0.000001 -0.000006 0.004187 0.000074 15 C -0.019093 0.001253 0.001329 -0.043020 -0.009575 16 H 0.021102 -0.000889 -0.001575 0.000027 -0.000317 17 H 0.000494 -0.000016 -0.000127 -0.004236 0.005489 18 H -0.000015 -0.000009 0.000032 0.003442 0.000576 19 O 7.771915 0.310613 0.304339 -0.005679 -0.000069 20 H 0.310613 0.491048 -0.011209 0.000160 0.000017 21 H 0.304339 -0.011209 0.479349 0.005439 -0.000123 22 O -0.005679 0.000160 0.005439 7.655740 0.325234 23 H -0.000069 0.000017 -0.000123 0.325234 0.451938 Mulliken charges: 1 1 C 0.248800 2 C 0.233607 3 C -0.249727 4 H 0.113755 5 H 0.114752 6 H 0.104225 7 C -0.274763 8 H 0.108162 9 H 0.104878 10 H 0.114301 11 C -0.284859 12 H 0.146371 13 H 0.159927 14 H 0.153589 15 C -0.225207 16 H 0.140229 17 H 0.118879 18 H 0.117729 19 O -0.404783 20 H 0.211292 21 H 0.227659 22 O -0.230093 23 H 0.251277 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248800 2 C 0.233607 3 C 0.083005 7 C 0.052577 11 C 0.175028 15 C 0.151631 19 O 0.034168 22 O 0.021184 Electronic spatial extent (au): = 1108.2635 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.8818 Y= -2.9510 Z= -0.9923 Tot= 3.2358 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3750 YY= -35.0689 ZZ= -44.3298 XY= -2.3033 XZ= 2.4480 YZ= 3.1981 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8829 YY= 2.1890 ZZ= -7.0719 XY= -2.3033 XZ= 2.4480 YZ= 3.1981 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.0747 YYY= -14.9577 ZZZ= 12.1760 XYY= 7.2409 XXY= 2.9738 XXZ= -4.9111 XZZ= 2.1041 YZZ= -2.6515 YYZ= -5.0574 XYZ= -2.7292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -328.7062 YYYY= -406.5404 ZZZZ= -327.4438 XXXY= -20.1410 XXXZ= 17.6173 YYYX= -20.3046 YYYZ= 33.1146 ZZZX= 1.5741 ZZZY= 13.1797 XXYY= -164.4210 XXZZ= -135.0804 YYZZ= -115.8736 XXYZ= 15.5802 YYXZ= 0.0541 ZZXY= -2.1600 N-N= 4.357236826864D+02 E-N=-1.764409874112D+03 KE= 3.860544090806D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.092 0.998 120.484 0.799 4.275 109.568 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32169. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008996960 -0.001891527 -0.000861954 2 6 -0.006568889 -0.003640141 -0.000095729 3 6 0.001659318 -0.001593666 -0.000825086 4 1 0.001018802 -0.001198583 -0.000129637 5 1 0.001428882 -0.001933088 -0.002354418 6 1 0.000863805 0.000068456 0.000774682 7 6 0.002039210 -0.001323411 0.000214823 8 1 0.000942922 0.000425123 -0.001015172 9 1 0.002054291 -0.002052329 0.001863476 10 1 0.001235318 -0.000807262 -0.000448662 11 6 -0.002294061 0.008734795 0.000910442 12 1 0.004195636 0.004836607 0.000220625 13 1 -0.007148107 0.006858408 0.001085311 14 1 0.002505059 0.004046831 0.000037521 15 6 -0.001896769 -0.002002944 -0.000075518 16 1 -0.001306003 -0.002445360 0.002091992 17 1 -0.001254192 -0.001654682 -0.000047809 18 1 -0.000961329 0.000408868 -0.001616563 19 8 -0.000067379 -0.000956395 -0.000105955 20 1 0.000474428 0.000145450 0.000338220 21 1 -0.000956905 -0.000025841 -0.000478091 22 8 -0.001908719 -0.001780085 0.000790459 23 1 -0.003052279 -0.002219222 -0.000272958 ------------------------------------------------------------------- Cartesian Forces: Max 0.008996960 RMS 0.002644205 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 7 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 0.69975 # OF POINTS ALONG THE PATH = 7 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.261718 0.609825 -0.072894 2 6 0 0.177096 -0.802569 -0.187166 3 6 0 -0.021960 1.284667 1.259787 4 1 0 0.421248 2.279826 1.260935 5 1 0 -1.099846 1.406413 1.386261 6 1 0 0.356532 0.735185 2.114757 7 6 0 -0.195736 1.461537 -1.246569 8 1 0 0.028589 1.005438 -2.204358 9 1 0 -1.277235 1.604667 -1.184169 10 1 0 0.269190 2.444296 -1.191448 11 6 0 1.958256 0.157767 -0.227054 12 1 0 2.397639 0.675383 0.609657 13 1 0 2.296979 -0.887755 -0.171999 14 1 0 2.206767 0.518991 -1.213870 15 6 0 0.221877 -1.730650 0.964426 16 1 0 -0.821325 -1.963731 1.174237 17 1 0 0.758305 -2.642318 0.711519 18 1 0 0.667449 -1.290659 1.850769 19 8 0 -2.670877 -0.456077 -0.012595 20 1 0 -3.521064 -0.017501 0.092517 21 1 0 -2.724973 -0.889101 -0.870035 22 8 0 0.038718 -1.283170 -1.398078 23 1 0 0.272653 -2.220464 -1.444630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.419534 0.000000 3 C 1.520501 2.547519 0.000000 4 H 2.143234 3.414347 1.089392 0.000000 5 H 2.148846 2.997641 1.092088 1.758488 0.000000 6 H 2.193289 2.774118 1.084509 1.766101 1.761332 7 C 1.520589 2.527353 2.518592 2.708845 2.784286 8 H 2.180367 2.712933 3.475748 3.713018 3.785062 9 H 2.143133 2.983937 2.766051 3.052739 2.584160 10 H 2.148605 3.399882 2.727281 2.462591 3.097748 11 C 1.762487 2.023948 2.720634 3.013244 3.676124 12 H 2.243286 2.783897 2.578440 2.627646 3.656490 13 H 2.528805 2.121648 3.485241 3.950346 4.385179 14 H 2.256833 2.630629 3.416499 3.523248 4.299057 15 C 2.560360 1.479697 3.039544 4.026361 3.430169 16 H 3.058024 2.049039 3.346400 4.422587 3.388274 17 H 3.382061 2.128407 4.041116 4.964168 4.505577 18 H 2.734398 2.152175 2.730723 3.627241 3.257805 19 O 3.120880 2.874279 3.415539 4.320680 2.809592 20 H 3.838012 3.790902 3.911763 4.710066 3.092507 21 H 3.435482 2.982583 4.070343 4.947912 3.605731 22 O 2.321480 1.310127 3.696176 4.462243 4.035186 23 H 3.145205 1.897570 4.436960 5.253072 4.801243 6 7 8 9 10 6 H 0.000000 7 C 3.482973 0.000000 8 H 4.339969 1.084300 0.000000 9 H 3.782605 1.092713 1.762112 0.000000 10 H 3.722859 1.088581 1.776003 1.759676 0.000000 11 C 2.895342 2.716414 2.889964 3.671238 3.001869 12 H 2.536734 3.284692 3.693239 4.193576 3.302019 13 H 3.410061 3.589916 3.586120 4.473440 4.031596 14 H 3.814429 2.580985 2.441753 3.649363 2.731576 15 C 2.724286 3.905503 4.191029 4.241242 4.698958 16 H 3.091290 4.240770 4.577469 4.301558 5.120195 17 H 3.679406 4.646066 4.726621 5.076804 5.452904 18 H 2.066495 4.232396 4.703643 4.623371 4.833589 19 O 3.887150 3.365451 3.771865 2.749816 4.294863 20 H 4.437538 3.877952 4.349951 3.048954 4.698407 21 H 4.587261 3.473373 3.598861 2.900604 4.492199 22 O 4.063837 2.758865 2.426502 3.180738 3.740296 23 H 4.627324 3.716954 3.323131 4.135411 4.671627 11 12 13 14 15 11 C 0.000000 12 H 1.077529 0.000000 13 H 1.100400 1.750576 0.000000 14 H 1.079837 1.840147 1.752874 0.000000 15 C 2.828560 3.263249 2.511569 3.707512 0.000000 16 H 3.767020 4.200643 3.562849 4.586536 1.089320 17 H 3.187675 3.702017 2.495318 3.974801 1.087592 18 H 2.842792 2.898144 2.628552 3.877673 1.085233 19 O 4.674576 5.230416 4.989123 5.117151 3.308645 20 H 5.491428 5.981518 5.888712 5.899366 4.207696 21 H 4.841693 5.556820 5.070232 5.140331 3.571747 22 O 2.670622 3.664892 2.599878 2.825271 2.411475 23 H 3.159071 4.137824 2.737444 3.361349 2.458871 16 17 18 19 20 16 H 0.000000 17 H 1.780399 0.000000 18 H 1.768381 1.770064 0.000000 19 O 2.665039 4.130772 3.913192 0.000000 20 H 3.499503 5.058243 4.717629 0.962401 0.000000 21 H 2.992951 4.208124 4.367213 0.962102 1.523140 22 O 2.796363 2.610649 3.309134 3.153656 4.061506 23 H 2.849766 2.250066 3.446746 3.718622 4.648457 21 22 23 21 H 0.000000 22 O 2.841145 0.000000 23 H 3.329932 0.967168 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9385734 1.6293405 1.4001326 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8648723615 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.8308562946 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.34D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000225 -0.001828 0.000045 Rot= 1.000000 0.000060 -0.000016 0.000080 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1566. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1557 832. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1566. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1553 741. Error on total polarization charges = 0.00896 SCF Done: E(RB3LYP) = -388.123189155 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.33504520D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23204 -19.14400 -10.34562 -10.26067 -10.23240 Alpha occ. eigenvalues -- -10.21203 -10.19179 -10.18824 -1.15575 -1.02946 Alpha occ. eigenvalues -- -0.89382 -0.79610 -0.74538 -0.72529 -0.70289 Alpha occ. eigenvalues -- -0.62230 -0.55422 -0.54954 -0.52565 -0.51455 Alpha occ. eigenvalues -- -0.48403 -0.47761 -0.44524 -0.43609 -0.43107 Alpha occ. eigenvalues -- -0.41603 -0.41213 -0.40966 -0.40421 -0.40372 Alpha occ. eigenvalues -- -0.37855 -0.34596 -0.33487 Alpha virt. eigenvalues -- -0.06968 -0.00241 0.01877 0.02561 0.04184 Alpha virt. eigenvalues -- 0.06087 0.06679 0.07597 0.08529 0.08694 Alpha virt. eigenvalues -- 0.09808 0.10914 0.11237 0.12185 0.12514 Alpha virt. eigenvalues -- 0.13681 0.14449 0.14678 0.15726 0.17331 Alpha virt. eigenvalues -- 0.18095 0.20432 0.21067 0.21375 0.21837 Alpha virt. eigenvalues -- 0.23280 0.24804 0.25939 0.27391 0.29205 Alpha virt. eigenvalues -- 0.30192 0.30786 0.32057 0.32577 0.35530 Alpha virt. eigenvalues -- 0.36182 0.37016 0.38143 0.39087 0.39279 Alpha virt. eigenvalues -- 0.40795 0.41055 0.41484 0.42314 0.42499 Alpha virt. eigenvalues -- 0.43062 0.43851 0.44182 0.45125 0.45336 Alpha virt. eigenvalues -- 0.45644 0.47292 0.47390 0.48309 0.49400 Alpha virt. eigenvalues -- 0.50795 0.51014 0.52648 0.52759 0.53903 Alpha virt. eigenvalues -- 0.54841 0.56605 0.59301 0.59490 0.61663 Alpha virt. eigenvalues -- 0.63708 0.65310 0.67653 0.69382 0.71337 Alpha virt. eigenvalues -- 0.72284 0.72353 0.73675 0.76916 0.78740 Alpha virt. eigenvalues -- 0.79687 0.80765 0.81977 0.82522 0.84001 Alpha virt. eigenvalues -- 0.85128 0.86723 0.88752 0.90079 0.91245 Alpha virt. eigenvalues -- 0.92688 0.93146 0.93462 0.94663 0.95250 Alpha virt. eigenvalues -- 0.98346 0.99498 0.99913 1.01546 1.02646 Alpha virt. eigenvalues -- 1.03753 1.04491 1.05495 1.07462 1.08982 Alpha virt. eigenvalues -- 1.10874 1.11168 1.11823 1.15152 1.15880 Alpha virt. eigenvalues -- 1.16482 1.18550 1.19908 1.20308 1.22081 Alpha virt. eigenvalues -- 1.22872 1.23407 1.25112 1.26094 1.27445 Alpha virt. eigenvalues -- 1.29068 1.29174 1.30696 1.31851 1.33633 Alpha virt. eigenvalues -- 1.36354 1.37714 1.38900 1.39212 1.40083 Alpha virt. eigenvalues -- 1.40906 1.42800 1.43370 1.45744 1.46815 Alpha virt. eigenvalues -- 1.48309 1.48539 1.49553 1.50265 1.51193 Alpha virt. eigenvalues -- 1.52138 1.53675 1.55056 1.55687 1.56683 Alpha virt. eigenvalues -- 1.58906 1.60031 1.61592 1.62047 1.64712 Alpha virt. eigenvalues -- 1.66489 1.67446 1.68888 1.70229 1.71333 Alpha virt. eigenvalues -- 1.75552 1.78127 1.80897 1.83214 1.84898 Alpha virt. eigenvalues -- 1.87175 1.90983 1.92298 1.94200 1.95299 Alpha virt. eigenvalues -- 1.97902 1.98302 2.01463 2.03798 2.07398 Alpha virt. eigenvalues -- 2.09386 2.14036 2.17223 2.19141 2.20987 Alpha virt. eigenvalues -- 2.24373 2.26381 2.30010 2.31321 2.37882 Alpha virt. eigenvalues -- 2.39363 2.42397 2.46595 2.46940 2.48260 Alpha virt. eigenvalues -- 2.49156 2.53191 2.54564 2.55930 2.56536 Alpha virt. eigenvalues -- 2.58111 2.59233 2.61089 2.61677 2.63601 Alpha virt. eigenvalues -- 2.65835 2.67202 2.70346 2.71664 2.73049 Alpha virt. eigenvalues -- 2.74456 2.76617 2.77937 2.79371 2.80928 Alpha virt. eigenvalues -- 2.81542 2.84087 2.85627 2.86934 2.88154 Alpha virt. eigenvalues -- 2.89617 2.91469 2.92896 2.93413 2.94419 Alpha virt. eigenvalues -- 2.96010 2.96943 2.98689 2.99497 3.00742 Alpha virt. eigenvalues -- 3.01699 3.03032 3.04314 3.05226 3.06142 Alpha virt. eigenvalues -- 3.07544 3.07864 3.11296 3.13231 3.14543 Alpha virt. eigenvalues -- 3.16087 3.16960 3.17228 3.18142 3.20154 Alpha virt. eigenvalues -- 3.20667 3.21817 3.23109 3.25150 3.25310 Alpha virt. eigenvalues -- 3.28147 3.28897 3.29553 3.30262 3.31137 Alpha virt. eigenvalues -- 3.33640 3.33716 3.35149 3.35793 3.37376 Alpha virt. eigenvalues -- 3.38439 3.39799 3.40312 3.41649 3.42283 Alpha virt. eigenvalues -- 3.42786 3.43825 3.46509 3.46698 3.49617 Alpha virt. eigenvalues -- 3.50512 3.51969 3.52780 3.53754 3.54711 Alpha virt. eigenvalues -- 3.56469 3.57300 3.59664 3.60556 3.62342 Alpha virt. eigenvalues -- 3.62871 3.64534 3.65284 3.67033 3.68954 Alpha virt. eigenvalues -- 3.69958 3.70344 3.73138 3.73817 3.75043 Alpha virt. eigenvalues -- 3.75667 3.76473 3.79024 3.80820 3.81416 Alpha virt. eigenvalues -- 3.84970 3.86026 3.88793 3.89311 3.90905 Alpha virt. eigenvalues -- 3.92341 3.92821 3.95446 3.95823 3.97723 Alpha virt. eigenvalues -- 3.99365 4.00076 4.01745 4.02343 4.02664 Alpha virt. eigenvalues -- 4.02939 4.04087 4.05341 4.06012 4.07014 Alpha virt. eigenvalues -- 4.07302 4.09150 4.09598 4.10715 4.11212 Alpha virt. eigenvalues -- 4.12635 4.13463 4.13996 4.14991 4.16711 Alpha virt. eigenvalues -- 4.17961 4.18443 4.19087 4.19523 4.20571 Alpha virt. eigenvalues -- 4.25143 4.25435 4.27578 4.30107 4.31746 Alpha virt. eigenvalues -- 4.32201 4.33631 4.34570 4.35527 4.39036 Alpha virt. eigenvalues -- 4.42357 4.43969 4.47353 4.48481 4.51226 Alpha virt. eigenvalues -- 4.52644 4.55176 4.56565 4.57784 4.59724 Alpha virt. eigenvalues -- 4.62144 4.63046 4.65074 4.66131 4.67109 Alpha virt. eigenvalues -- 4.68533 4.69223 4.72387 4.73935 4.74722 Alpha virt. eigenvalues -- 4.76713 4.79148 4.80593 4.81964 4.83944 Alpha virt. eigenvalues -- 4.85957 4.88615 4.92215 4.97547 5.03245 Alpha virt. eigenvalues -- 5.04565 5.05855 5.09889 5.13604 5.13916 Alpha virt. eigenvalues -- 5.14559 5.16091 5.17857 5.20579 5.21781 Alpha virt. eigenvalues -- 5.23045 5.24497 5.26873 5.28749 5.30072 Alpha virt. eigenvalues -- 5.30890 5.33018 5.34282 5.35731 5.36818 Alpha virt. eigenvalues -- 5.37707 5.40334 5.40794 5.43509 5.43951 Alpha virt. eigenvalues -- 5.45652 5.48821 5.49618 5.55851 5.56707 Alpha virt. eigenvalues -- 5.58694 5.59934 5.62228 5.65341 5.65764 Alpha virt. eigenvalues -- 5.67859 5.69788 5.71733 5.73662 5.79092 Alpha virt. eigenvalues -- 5.89121 6.01626 6.12628 6.16023 6.39606 Alpha virt. eigenvalues -- 6.42852 6.44483 6.53606 6.55083 6.58890 Alpha virt. eigenvalues -- 6.61141 6.71831 6.75740 6.78965 6.84535 Alpha virt. eigenvalues -- 6.90662 7.02822 7.38080 7.39816 7.40808 Alpha virt. eigenvalues -- 7.45204 7.67618 22.90150 23.16457 23.59407 Alpha virt. eigenvalues -- 23.64083 23.75432 23.81094 43.73137 44.18716 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.177411 0.152514 0.324093 -0.038314 -0.046216 -0.014400 2 C 0.152514 5.060246 -0.047423 0.011050 -0.004410 -0.011816 3 C 0.324093 -0.047423 4.865629 0.419101 0.412827 0.402359 4 H -0.038314 0.011050 0.419101 0.550948 -0.021691 -0.021221 5 H -0.046216 -0.004410 0.412827 -0.021691 0.548782 -0.017102 6 H -0.014400 -0.011816 0.402359 -0.021221 -0.017102 0.557503 7 C 0.300614 -0.044531 -0.063594 -0.012386 -0.002682 0.008709 8 H 0.001709 -0.026039 0.008380 0.000039 -0.000096 -0.000355 9 H -0.065281 0.005556 -0.004309 -0.000340 0.002238 0.000042 10 H -0.045190 0.015207 -0.010443 0.003285 0.000017 0.000087 11 C 0.208525 0.035502 -0.019547 -0.005732 0.005580 -0.005788 12 H -0.022128 0.002753 -0.008669 0.001475 0.000010 -0.000097 13 H -0.031191 0.010105 0.001868 0.000189 -0.000260 0.000382 14 H -0.013241 -0.009925 0.003255 0.000341 -0.000205 -0.000054 15 C -0.062564 0.329910 -0.012779 0.000045 0.000267 -0.001686 16 H 0.003674 -0.042698 0.001212 0.000010 0.000392 -0.000534 17 H 0.005450 -0.019652 0.000789 0.000025 -0.000090 0.000156 18 H 0.016623 -0.047071 -0.009161 0.000393 0.000057 0.000059 19 O -0.041438 0.048124 -0.009626 0.000214 0.011131 -0.000003 20 H 0.001955 -0.003537 0.000360 -0.000016 -0.000989 0.000010 21 H -0.001120 -0.004295 0.000933 -0.000045 -0.000577 -0.000009 22 O -0.073743 0.383426 0.000924 -0.000143 0.000088 -0.000001 23 H 0.012102 -0.033477 -0.000359 0.000030 -0.000033 -0.000008 7 8 9 10 11 12 1 C 0.300614 0.001709 -0.065281 -0.045190 0.208525 -0.022128 2 C -0.044531 -0.026039 0.005556 0.015207 0.035502 0.002753 3 C -0.063594 0.008380 -0.004309 -0.010443 -0.019547 -0.008669 4 H -0.012386 0.000039 -0.000340 0.003285 -0.005732 0.001475 5 H -0.002682 -0.000096 0.002238 0.000017 0.005580 0.000010 6 H 0.008709 -0.000355 0.000042 0.000087 -0.005788 -0.000097 7 C 4.883838 0.396749 0.412888 0.419072 -0.009226 0.000961 8 H 0.396749 0.547383 -0.019657 -0.019387 -0.005697 0.000116 9 H 0.412888 -0.019657 0.558248 -0.018846 0.004715 -0.000225 10 H 0.419072 -0.019387 -0.018846 0.546524 -0.005370 0.000574 11 C -0.009226 -0.005697 0.004715 -0.005370 4.933353 0.391686 12 H 0.000961 0.000116 -0.000225 0.000574 0.391686 0.513907 13 H 0.001952 0.000163 -0.000229 0.000233 0.383761 -0.013864 14 H -0.008420 0.001181 0.000141 0.000311 0.406935 -0.009088 15 C 0.005002 -0.000546 0.001808 -0.000018 -0.008786 -0.001607 16 H -0.000094 0.000011 -0.000197 -0.000048 0.003828 -0.000204 17 H -0.000656 -0.000003 -0.000033 0.000021 -0.008044 0.000682 18 H 0.000630 -0.000045 -0.000068 -0.000037 0.001087 -0.000801 19 O -0.005785 -0.000892 0.020123 0.000588 -0.000044 -0.000021 20 H -0.000382 0.000017 0.000271 0.000014 -0.000027 0.000001 21 H 0.000010 0.000100 -0.000158 -0.000009 0.000138 -0.000006 22 O -0.001480 0.009622 0.000453 0.000152 -0.021374 0.001587 23 H -0.000634 -0.000331 -0.000135 0.000030 -0.002616 0.000177 13 14 15 16 17 18 1 C -0.031191 -0.013241 -0.062564 0.003674 0.005450 0.016623 2 C 0.010105 -0.009925 0.329910 -0.042698 -0.019652 -0.047071 3 C 0.001868 0.003255 -0.012779 0.001212 0.000789 -0.009161 4 H 0.000189 0.000341 0.000045 0.000010 0.000025 0.000393 5 H -0.000260 -0.000205 0.000267 0.000392 -0.000090 0.000057 6 H 0.000382 -0.000054 -0.001686 -0.000534 0.000156 0.000059 7 C 0.001952 -0.008420 0.005002 -0.000094 -0.000656 0.000630 8 H 0.000163 0.001181 -0.000546 0.000011 -0.000003 -0.000045 9 H -0.000229 0.000141 0.001808 -0.000197 -0.000033 -0.000068 10 H 0.000233 0.000311 -0.000018 -0.000048 0.000021 -0.000037 11 C 0.383761 0.406935 -0.008786 0.003828 -0.008044 0.001087 12 H -0.013864 -0.009088 -0.001607 -0.000204 0.000682 -0.000801 13 H 0.521905 -0.014088 -0.011535 0.000669 -0.000827 -0.001301 14 H -0.014088 0.486898 0.001591 -0.000127 0.000264 -0.000001 15 C -0.011535 0.001591 4.856939 0.386737 0.397653 0.413121 16 H 0.000669 -0.000127 0.386737 0.510788 -0.012040 -0.011566 17 H -0.000827 0.000264 0.397653 -0.012040 0.530775 -0.017128 18 H -0.001301 -0.000001 0.413121 -0.011566 -0.017128 0.532234 19 O -0.000019 -0.000011 -0.019049 0.020816 0.000499 -0.000021 20 H 0.000001 0.000001 0.001253 -0.000867 -0.000016 -0.000009 21 H 0.000008 -0.000006 0.001280 -0.001576 -0.000122 0.000032 22 O -0.003087 0.004031 -0.043629 -0.000105 -0.004240 0.003349 23 H 0.000674 0.000101 -0.009263 -0.000263 0.005473 0.000555 19 20 21 22 23 1 C -0.041438 0.001955 -0.001120 -0.073743 0.012102 2 C 0.048124 -0.003537 -0.004295 0.383426 -0.033477 3 C -0.009626 0.000360 0.000933 0.000924 -0.000359 4 H 0.000214 -0.000016 -0.000045 -0.000143 0.000030 5 H 0.011131 -0.000989 -0.000577 0.000088 -0.000033 6 H -0.000003 0.000010 -0.000009 -0.000001 -0.000008 7 C -0.005785 -0.000382 0.000010 -0.001480 -0.000634 8 H -0.000892 0.000017 0.000100 0.009622 -0.000331 9 H 0.020123 0.000271 -0.000158 0.000453 -0.000135 10 H 0.000588 0.000014 -0.000009 0.000152 0.000030 11 C -0.000044 -0.000027 0.000138 -0.021374 -0.002616 12 H -0.000021 0.000001 -0.000006 0.001587 0.000177 13 H -0.000019 0.000001 0.000008 -0.003087 0.000674 14 H -0.000011 0.000001 -0.000006 0.004031 0.000101 15 C -0.019049 0.001253 0.001280 -0.043629 -0.009263 16 H 0.020816 -0.000867 -0.001576 -0.000105 -0.000263 17 H 0.000499 -0.000016 -0.000122 -0.004240 0.005473 18 H -0.000021 -0.000009 0.000032 0.003349 0.000555 19 O 7.770375 0.311177 0.304116 -0.005853 -0.000067 20 H 0.311177 0.489855 -0.011093 0.000170 0.000017 21 H 0.304116 -0.011093 0.479639 0.005244 -0.000117 22 O -0.005853 0.000170 0.005244 7.639320 0.324596 23 H -0.000067 0.000017 -0.000117 0.324596 0.449623 Mulliken charges: 1 1 C 0.250154 2 C 0.240481 3 C -0.255819 4 H 0.112744 5 H 0.112964 6 H 0.103768 7 C -0.280554 8 H 0.107581 9 H 0.102992 10 H 0.113233 11 C -0.282859 12 H 0.142782 13 H 0.154491 14 H 0.150116 15 C -0.224142 16 H 0.142180 17 H 0.121064 18 H 0.119069 19 O -0.404332 20 H 0.211834 21 H 0.227634 22 O -0.219308 23 H 0.253925 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250154 2 C 0.240481 3 C 0.073658 7 C 0.043253 11 C 0.164531 15 C 0.158171 19 O 0.035136 22 O 0.034617 Electronic spatial extent (au): = 1108.1177 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7732 Y= -3.2224 Z= -1.0427 Tot= 3.4741 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5693 YY= -34.9423 ZZ= -44.2895 XY= -2.2098 XZ= 2.4753 YZ= 3.2879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6977 YY= 2.3248 ZZ= -7.0225 XY= -2.2098 XZ= 2.4753 YZ= 3.2879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.7836 YYY= -16.1108 ZZZ= 11.9503 XYY= 7.1606 XXY= 2.9380 XXZ= -4.8559 XZZ= 2.0695 YZZ= -3.2469 YYZ= -5.1738 XYZ= -2.7622 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.2722 YYYY= -406.3053 ZZZZ= -327.1159 XXXY= -21.6120 XXXZ= 17.7191 YYYX= -22.0032 YYYZ= 33.6217 ZZZX= 1.4517 ZZZY= 13.6812 XXYY= -164.7738 XXZZ= -134.9410 YYZZ= -115.6452 XXYZ= 15.6368 YYXZ= 0.0609 ZZXY= -2.6745 N-N= 4.358308562946D+02 E-N=-1.764602455730D+03 KE= 3.860563256652D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.024 1.892 119.814 0.900 4.139 109.968 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008609699 -0.001710634 -0.000830212 2 6 -0.006025691 -0.003509618 -0.000067820 3 6 0.001762248 -0.001671336 -0.000886115 4 1 0.001071761 -0.001278741 -0.000186796 5 1 0.001532201 -0.002128622 -0.002570886 6 1 0.000942775 0.000017472 0.000738342 7 6 0.002140573 -0.001404660 0.000245513 8 1 0.001038972 0.000381035 -0.001004303 9 1 0.002188644 -0.002227321 0.002014292 10 1 0.001323631 -0.000891698 -0.000417180 11 6 -0.002268540 0.008887644 0.000915993 12 1 0.004374420 0.005183948 -0.000018206 13 1 -0.007190222 0.007352720 0.001192096 14 1 0.002760597 0.004374646 0.000243395 15 6 -0.002095147 -0.002086335 -0.000078512 16 1 -0.001450986 -0.002634146 0.002250027 17 1 -0.001471793 -0.001778222 -0.000066147 18 1 -0.001092460 0.000367476 -0.001734289 19 8 -0.000022254 -0.001069355 -0.000150019 20 1 0.000620370 0.000179620 0.000407779 21 1 -0.001068237 -0.000053357 -0.000549327 22 8 -0.002085772 -0.001895846 0.000799540 23 1 -0.003594790 -0.002404668 -0.000247163 ------------------------------------------------------------------- Cartesian Forces: Max 0.008887644 RMS 0.002703278 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 8 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 0.79973 # OF POINTS ALONG THE PATH = 8 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.281837 0.605526 -0.074867 2 6 0 0.163063 -0.810747 -0.187475 3 6 0 -0.017888 1.280840 1.257840 4 1 0 0.423796 2.276796 1.260442 5 1 0 -1.096213 1.401296 1.380127 6 1 0 0.358811 0.735142 2.116381 7 6 0 -0.190764 1.458350 -1.246102 8 1 0 0.031110 1.006239 -2.206634 9 1 0 -1.272074 1.599354 -1.179388 10 1 0 0.272351 2.442139 -1.192379 11 6 0 1.952915 0.178934 -0.224944 12 1 0 2.407911 0.687826 0.609483 13 1 0 2.280464 -0.870610 -0.169097 14 1 0 2.213386 0.529505 -1.213214 15 6 0 0.217092 -1.735494 0.964199 16 1 0 -0.824878 -1.969956 1.179527 17 1 0 0.754634 -2.646551 0.711373 18 1 0 0.664792 -1.289904 1.846718 19 8 0 -2.670887 -0.458670 -0.012969 20 1 0 -3.519458 -0.017044 0.093546 21 1 0 -2.727573 -0.889269 -0.871414 22 8 0 0.033857 -1.287474 -1.396032 23 1 0 0.263716 -2.226228 -1.445118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.425698 0.000000 3 C 1.523809 2.548807 0.000000 4 H 2.143909 3.420141 1.089504 0.000000 5 H 2.156219 2.989362 1.091902 1.758196 0.000000 6 H 2.196427 2.781339 1.084795 1.764525 1.761512 7 C 1.523960 2.528772 2.516172 2.707453 2.778520 8 H 2.183544 2.719531 3.475685 3.713372 3.780447 9 H 2.149954 2.975247 2.759441 3.047569 2.573183 10 H 2.149900 3.406324 2.726981 2.463047 3.094206 11 C 1.731186 2.045591 2.701280 2.990920 3.656174 12 H 2.235016 2.814286 2.580026 2.623982 3.658117 13 H 2.486437 2.118327 3.456489 3.923897 4.354722 14 H 2.243322 2.655605 3.413092 3.517759 4.294052 15 C 2.562074 1.477982 3.039690 4.028518 3.425962 16 H 3.071063 2.046580 3.350379 4.427260 3.388097 17 H 3.379010 2.127924 4.039779 4.964904 4.500881 18 H 2.726132 2.149248 2.724253 3.622588 3.249831 19 O 3.139255 2.861063 3.417492 4.322199 2.807095 20 H 3.855620 3.777552 3.911659 4.708779 3.088542 21 H 3.453324 2.971483 4.072528 4.949737 3.602424 22 O 2.321727 1.305592 3.693501 4.462390 4.026611 23 H 3.145909 1.896150 4.436757 5.255750 4.794825 6 7 8 9 10 6 H 0.000000 7 C 3.483009 0.000000 8 H 4.343885 1.084552 0.000000 9 H 3.777399 1.092504 1.762189 0.000000 10 H 3.724138 1.088670 1.774463 1.759462 0.000000 11 C 2.886579 2.697226 2.881816 3.650906 2.980322 12 H 2.543971 3.284815 3.698795 4.192044 3.299232 13 H 3.390369 3.562438 3.568433 4.443191 4.006736 14 H 3.816796 2.577551 2.444685 3.646115 2.725108 15 C 2.729772 3.905435 4.195934 4.234831 4.701755 16 H 3.097801 4.247242 4.588740 4.301679 5.128004 17 H 3.683283 4.644965 4.730869 5.070526 5.454505 18 H 2.065709 4.224975 4.701434 4.610486 4.828899 19 O 3.890808 3.368470 3.776097 2.748212 4.297481 20 H 4.438313 3.879646 4.352524 3.046939 4.698830 21 H 4.592537 3.476652 3.603622 2.899408 4.494534 22 O 4.066154 2.759073 2.432735 3.175872 3.742775 23 H 4.632821 3.717833 3.329092 4.130901 4.675212 11 12 13 14 15 11 C 0.000000 12 H 1.078082 0.000000 13 H 1.100886 1.746755 0.000000 14 H 1.080473 1.839872 1.747856 0.000000 15 C 2.844675 3.286030 2.507965 3.722437 0.000000 16 H 3.782381 4.223704 3.559565 4.604732 1.089514 17 H 3.208727 3.723140 2.501469 3.989902 1.087610 18 H 2.847548 2.912152 2.617196 3.882212 1.085277 19 O 4.672367 5.243671 4.970910 5.125738 3.305383 20 H 5.485136 5.991389 5.868276 5.905238 4.203917 21 H 4.844166 5.572564 5.057077 5.151972 3.571641 22 O 2.684135 3.682394 2.593528 2.843445 2.409354 23 H 3.182298 4.160609 2.744668 3.383646 2.459228 16 17 18 19 20 16 H 0.000000 17 H 1.780957 0.000000 18 H 1.768257 1.771319 0.000000 19 O 2.667167 4.128642 3.908470 0.000000 20 H 3.500569 5.056074 4.711872 0.962524 0.000000 21 H 2.999082 4.209396 4.365419 0.962059 1.522829 22 O 2.799413 2.609169 3.303560 3.148876 4.056955 23 H 2.852976 2.251250 3.445831 3.713113 4.643317 21 22 23 21 H 0.000000 22 O 2.838888 0.000000 23 H 3.326320 0.967732 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9429805 1.6276490 1.3998118 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9696585070 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.9355506522 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.63D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000226 -0.001805 0.000036 Rot= 1.000000 0.000061 -0.000011 0.000061 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1547. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1558 818. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1565. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 258 244. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -388.125416542 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.32936355D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23636 -19.14452 -10.34859 -10.25774 -10.22925 Alpha occ. eigenvalues -- -10.21316 -10.19069 -10.18720 -1.16047 -1.02994 Alpha occ. eigenvalues -- -0.89339 -0.79714 -0.74397 -0.72479 -0.70339 Alpha occ. eigenvalues -- -0.62336 -0.55576 -0.55033 -0.52627 -0.51574 Alpha occ. eigenvalues -- -0.48339 -0.47638 -0.44491 -0.43676 -0.43244 Alpha occ. eigenvalues -- -0.41451 -0.41229 -0.40991 -0.40296 -0.40188 Alpha occ. eigenvalues -- -0.37713 -0.34909 -0.33528 Alpha virt. eigenvalues -- -0.07589 -0.00278 0.02490 0.02933 0.04180 Alpha virt. eigenvalues -- 0.06090 0.06741 0.07661 0.08563 0.08675 Alpha virt. eigenvalues -- 0.09805 0.10921 0.11191 0.12173 0.12537 Alpha virt. eigenvalues -- 0.13668 0.14530 0.14724 0.15710 0.17334 Alpha virt. eigenvalues -- 0.18150 0.20419 0.21238 0.21415 0.21944 Alpha virt. eigenvalues -- 0.23375 0.24821 0.25965 0.27359 0.29224 Alpha virt. eigenvalues -- 0.30171 0.30842 0.32014 0.32758 0.35547 Alpha virt. eigenvalues -- 0.36040 0.36976 0.38128 0.38963 0.39182 Alpha virt. eigenvalues -- 0.40831 0.41058 0.41338 0.42301 0.42388 Alpha virt. eigenvalues -- 0.43104 0.43903 0.44128 0.45132 0.45278 Alpha virt. eigenvalues -- 0.45691 0.47330 0.47414 0.48442 0.49397 Alpha virt. eigenvalues -- 0.50741 0.50971 0.52585 0.52778 0.53848 Alpha virt. eigenvalues -- 0.54603 0.56504 0.59273 0.59493 0.61716 Alpha virt. eigenvalues -- 0.63606 0.65263 0.67482 0.69372 0.71375 Alpha virt. eigenvalues -- 0.72311 0.72322 0.73629 0.77335 0.78870 Alpha virt. eigenvalues -- 0.79780 0.81072 0.81951 0.82633 0.84122 Alpha virt. eigenvalues -- 0.85245 0.86710 0.89107 0.90185 0.91442 Alpha virt. eigenvalues -- 0.92622 0.93003 0.93523 0.94628 0.95315 Alpha virt. eigenvalues -- 0.98264 0.99311 0.99628 1.01505 1.02586 Alpha virt. eigenvalues -- 1.03669 1.04458 1.05429 1.07410 1.08891 Alpha virt. eigenvalues -- 1.10646 1.11002 1.11752 1.15059 1.15808 Alpha virt. eigenvalues -- 1.16629 1.18409 1.19912 1.20504 1.21973 Alpha virt. eigenvalues -- 1.22796 1.23299 1.25042 1.26247 1.27376 Alpha virt. eigenvalues -- 1.28942 1.29143 1.30570 1.31920 1.33503 Alpha virt. eigenvalues -- 1.36087 1.37432 1.38763 1.39540 1.40293 Alpha virt. eigenvalues -- 1.40874 1.42878 1.43272 1.45896 1.46877 Alpha virt. eigenvalues -- 1.48217 1.48577 1.49552 1.50245 1.51159 Alpha virt. eigenvalues -- 1.52262 1.53860 1.55260 1.55810 1.56992 Alpha virt. eigenvalues -- 1.59051 1.60370 1.61564 1.61817 1.65128 Alpha virt. eigenvalues -- 1.66702 1.67169 1.68909 1.69938 1.71350 Alpha virt. eigenvalues -- 1.76249 1.78083 1.80675 1.82796 1.85392 Alpha virt. eigenvalues -- 1.87535 1.91230 1.91977 1.93975 1.95203 Alpha virt. eigenvalues -- 1.98027 1.98274 2.01531 2.03758 2.07604 Alpha virt. eigenvalues -- 2.09110 2.14186 2.17179 2.19462 2.21048 Alpha virt. eigenvalues -- 2.24070 2.26604 2.29594 2.30943 2.38014 Alpha virt. eigenvalues -- 2.39646 2.42564 2.46325 2.47100 2.48703 Alpha virt. eigenvalues -- 2.49434 2.52769 2.54362 2.55655 2.56717 Alpha virt. eigenvalues -- 2.58091 2.59356 2.61073 2.61785 2.63740 Alpha virt. eigenvalues -- 2.65497 2.67468 2.70524 2.71635 2.72992 Alpha virt. eigenvalues -- 2.74272 2.76186 2.77949 2.79428 2.80512 Alpha virt. eigenvalues -- 2.81567 2.83933 2.85277 2.86901 2.87710 Alpha virt. eigenvalues -- 2.89763 2.91191 2.93017 2.93598 2.94861 Alpha virt. eigenvalues -- 2.96077 2.96891 2.98755 2.99651 3.00873 Alpha virt. eigenvalues -- 3.01969 3.03310 3.04429 3.05205 3.06023 Alpha virt. eigenvalues -- 3.07576 3.08071 3.11897 3.13182 3.14664 Alpha virt. eigenvalues -- 3.16037 3.16992 3.17320 3.18557 3.20583 Alpha virt. eigenvalues -- 3.20851 3.22076 3.22979 3.25305 3.25485 Alpha virt. eigenvalues -- 3.28113 3.28962 3.29760 3.30464 3.30988 Alpha virt. eigenvalues -- 3.33809 3.33892 3.35005 3.35509 3.37055 Alpha virt. eigenvalues -- 3.38491 3.40168 3.40259 3.41697 3.42239 Alpha virt. eigenvalues -- 3.42651 3.43919 3.46638 3.46772 3.49855 Alpha virt. eigenvalues -- 3.50812 3.51912 3.52903 3.53794 3.54314 Alpha virt. eigenvalues -- 3.56504 3.57482 3.59264 3.61071 3.62276 Alpha virt. eigenvalues -- 3.63020 3.64392 3.65770 3.67231 3.68842 Alpha virt. eigenvalues -- 3.69978 3.70392 3.73041 3.73853 3.74887 Alpha virt. eigenvalues -- 3.75816 3.76426 3.79307 3.80944 3.81424 Alpha virt. eigenvalues -- 3.85119 3.86001 3.88546 3.89221 3.90753 Alpha virt. eigenvalues -- 3.91967 3.92725 3.95683 3.95821 3.97726 Alpha virt. eigenvalues -- 3.99272 4.00225 4.01681 4.02410 4.02558 Alpha virt. eigenvalues -- 4.03150 4.03966 4.05631 4.06280 4.07240 Alpha virt. eigenvalues -- 4.07503 4.09373 4.09929 4.11086 4.11210 Alpha virt. eigenvalues -- 4.12964 4.13367 4.13695 4.15061 4.16801 Alpha virt. eigenvalues -- 4.17997 4.18466 4.19255 4.19583 4.20585 Alpha virt. eigenvalues -- 4.24990 4.25124 4.27534 4.30150 4.31857 Alpha virt. eigenvalues -- 4.32317 4.34717 4.34902 4.36208 4.39500 Alpha virt. eigenvalues -- 4.42667 4.44934 4.47454 4.48950 4.51964 Alpha virt. eigenvalues -- 4.53030 4.55872 4.56508 4.58045 4.59676 Alpha virt. eigenvalues -- 4.62339 4.63507 4.65007 4.66318 4.67143 Alpha virt. eigenvalues -- 4.68655 4.69491 4.72480 4.73647 4.74706 Alpha virt. eigenvalues -- 4.76987 4.79249 4.80733 4.82053 4.83172 Alpha virt. eigenvalues -- 4.85543 4.88006 4.91985 4.97135 5.02007 Alpha virt. eigenvalues -- 5.04936 5.05917 5.09628 5.13264 5.13974 Alpha virt. eigenvalues -- 5.14780 5.15745 5.17802 5.20583 5.22007 Alpha virt. eigenvalues -- 5.23368 5.24178 5.27021 5.28643 5.29709 Alpha virt. eigenvalues -- 5.30694 5.33014 5.34486 5.35567 5.36955 Alpha virt. eigenvalues -- 5.38351 5.40608 5.41217 5.43563 5.43990 Alpha virt. eigenvalues -- 5.45860 5.48830 5.49537 5.55847 5.57153 Alpha virt. eigenvalues -- 5.58688 5.59887 5.62320 5.65269 5.65374 Alpha virt. eigenvalues -- 5.67879 5.69744 5.71667 5.73947 5.79147 Alpha virt. eigenvalues -- 5.88712 6.02264 6.12607 6.15612 6.39515 Alpha virt. eigenvalues -- 6.42724 6.44295 6.53553 6.54905 6.58505 Alpha virt. eigenvalues -- 6.60905 6.71663 6.75695 6.79011 6.84136 Alpha virt. eigenvalues -- 6.90605 7.02617 7.38013 7.39702 7.40540 Alpha virt. eigenvalues -- 7.44837 7.67542 22.89963 23.16029 23.59223 Alpha virt. eigenvalues -- 23.64072 23.75259 23.79961 43.73137 44.17653 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.150690 0.164780 0.322914 -0.038685 -0.045111 -0.014216 2 C 0.164780 5.035345 -0.042806 0.010805 -0.004595 -0.011921 3 C 0.322914 -0.042806 4.869474 0.418809 0.413751 0.401599 4 H -0.038685 0.010805 0.418809 0.552523 -0.021719 -0.021218 5 H -0.045111 -0.004595 0.413751 -0.021719 0.549242 -0.017385 6 H -0.014216 -0.011921 0.401599 -0.021218 -0.017385 0.558558 7 C 0.303964 -0.043589 -0.064298 -0.012261 -0.003065 0.008855 8 H 0.000623 -0.024946 0.008452 0.000034 -0.000084 -0.000361 9 H -0.063988 0.004929 -0.004477 -0.000347 0.002322 0.000049 10 H -0.045370 0.014822 -0.010160 0.003197 0.000010 0.000084 11 C 0.221498 0.027371 -0.020946 -0.005547 0.005595 -0.005970 12 H -0.024236 0.003316 -0.008357 0.001466 0.000021 -0.000025 13 H -0.034671 0.011397 0.001885 0.000164 -0.000268 0.000436 14 H -0.015362 -0.008991 0.003434 0.000348 -0.000212 -0.000072 15 C -0.059877 0.329179 -0.012912 0.000071 0.000156 -0.001518 16 H 0.003828 -0.040991 0.001089 0.000018 0.000352 -0.000525 17 H 0.004840 -0.019748 0.000833 0.000023 -0.000086 0.000147 18 H 0.016761 -0.046897 -0.009239 0.000398 0.000054 0.000094 19 O -0.040416 0.048404 -0.009359 0.000211 0.011015 0.000007 20 H 0.001922 -0.003578 0.000351 -0.000016 -0.000972 0.000009 21 H -0.000948 -0.004321 0.000906 -0.000043 -0.000587 -0.000009 22 O -0.072870 0.387977 0.000993 -0.000146 0.000084 -0.000009 23 H 0.012001 -0.033277 -0.000371 0.000030 -0.000033 -0.000007 7 8 9 10 11 12 1 C 0.303964 0.000623 -0.063988 -0.045370 0.221498 -0.024236 2 C -0.043589 -0.024946 0.004929 0.014822 0.027371 0.003316 3 C -0.064298 0.008452 -0.004477 -0.010160 -0.020946 -0.008357 4 H -0.012261 0.000034 -0.000347 0.003197 -0.005547 0.001466 5 H -0.003065 -0.000084 0.002322 0.000010 0.005595 0.000021 6 H 0.008855 -0.000361 0.000049 0.000084 -0.005970 -0.000025 7 C 4.888576 0.396485 0.413078 0.418880 -0.011360 0.001077 8 H 0.396485 0.548539 -0.019911 -0.019362 -0.005838 0.000095 9 H 0.413078 -0.019911 0.559280 -0.018883 0.004764 -0.000228 10 H 0.418880 -0.019362 -0.018883 0.547869 -0.005219 0.000583 11 C -0.011360 -0.005838 0.004764 -0.005219 4.923058 0.393189 12 H 0.001077 0.000095 -0.000228 0.000583 0.393189 0.518394 13 H 0.002274 0.000178 -0.000244 0.000209 0.386502 -0.014330 14 H -0.008638 0.001285 0.000149 0.000315 0.407576 -0.009879 15 C 0.004769 -0.000586 0.001841 -0.000017 -0.008745 -0.001595 16 H -0.000128 0.000010 -0.000206 -0.000044 0.003572 -0.000185 17 H -0.000621 -0.000004 -0.000033 0.000021 -0.007444 0.000631 18 H 0.000640 -0.000043 -0.000068 -0.000038 0.000892 -0.000731 19 O -0.006143 -0.000835 0.020139 0.000573 -0.000076 -0.000019 20 H -0.000397 0.000015 0.000293 0.000014 -0.000025 0.000001 21 H 0.000004 0.000098 -0.000182 -0.000007 0.000128 -0.000005 22 O -0.001579 0.009379 0.000424 0.000133 -0.019134 0.001444 23 H -0.000582 -0.000315 -0.000140 0.000030 -0.002557 0.000174 13 14 15 16 17 18 1 C -0.034671 -0.015362 -0.059877 0.003828 0.004840 0.016761 2 C 0.011397 -0.008991 0.329179 -0.040991 -0.019748 -0.046897 3 C 0.001885 0.003434 -0.012912 0.001089 0.000833 -0.009239 4 H 0.000164 0.000348 0.000071 0.000018 0.000023 0.000398 5 H -0.000268 -0.000212 0.000156 0.000352 -0.000086 0.000054 6 H 0.000436 -0.000072 -0.001518 -0.000525 0.000147 0.000094 7 C 0.002274 -0.008638 0.004769 -0.000128 -0.000621 0.000640 8 H 0.000178 0.001285 -0.000586 0.000010 -0.000004 -0.000043 9 H -0.000244 0.000149 0.001841 -0.000206 -0.000033 -0.000068 10 H 0.000209 0.000315 -0.000017 -0.000044 0.000021 -0.000038 11 C 0.386502 0.407576 -0.008745 0.003572 -0.007444 0.000892 12 H -0.014330 -0.009879 -0.001595 -0.000185 0.000631 -0.000731 13 H 0.528050 -0.014433 -0.011277 0.000727 -0.001207 -0.001273 14 H -0.014433 0.492316 0.001486 -0.000120 0.000265 -0.000003 15 C -0.011277 0.001486 4.854965 0.385207 0.398179 0.413509 16 H 0.000727 -0.000120 0.385207 0.508532 -0.011390 -0.011401 17 H -0.001207 0.000265 0.398179 -0.011390 0.527879 -0.016926 18 H -0.001273 -0.000003 0.413509 -0.011401 -0.016926 0.530259 19 O -0.000022 -0.000010 -0.018987 0.020518 0.000502 -0.000025 20 H 0.000001 0.000001 0.001254 -0.000844 -0.000016 -0.000009 21 H 0.000010 -0.000005 0.001233 -0.001572 -0.000118 0.000031 22 O -0.003285 0.003849 -0.044166 -0.000234 -0.004255 0.003280 23 H 0.000462 0.000123 -0.008997 -0.000208 0.005438 0.000535 19 20 21 22 23 1 C -0.040416 0.001922 -0.000948 -0.072870 0.012001 2 C 0.048404 -0.003578 -0.004321 0.387977 -0.033277 3 C -0.009359 0.000351 0.000906 0.000993 -0.000371 4 H 0.000211 -0.000016 -0.000043 -0.000146 0.000030 5 H 0.011015 -0.000972 -0.000587 0.000084 -0.000033 6 H 0.000007 0.000009 -0.000009 -0.000009 -0.000007 7 C -0.006143 -0.000397 0.000004 -0.001579 -0.000582 8 H -0.000835 0.000015 0.000098 0.009379 -0.000315 9 H 0.020139 0.000293 -0.000182 0.000424 -0.000140 10 H 0.000573 0.000014 -0.000007 0.000133 0.000030 11 C -0.000076 -0.000025 0.000128 -0.019134 -0.002557 12 H -0.000019 0.000001 -0.000005 0.001444 0.000174 13 H -0.000022 0.000001 0.000010 -0.003285 0.000462 14 H -0.000010 0.000001 -0.000005 0.003849 0.000123 15 C -0.018987 0.001254 0.001233 -0.044166 -0.008997 16 H 0.020518 -0.000844 -0.001572 -0.000234 -0.000208 17 H 0.000502 -0.000016 -0.000118 -0.004255 0.005438 18 H -0.000025 -0.000009 0.000031 0.003280 0.000535 19 O 7.768929 0.311709 0.303914 -0.006018 -0.000064 20 H 0.311709 0.488662 -0.010988 0.000181 0.000016 21 H 0.303914 -0.010988 0.479849 0.005065 -0.000112 22 O -0.006018 0.000181 0.005065 7.624253 0.324007 23 H -0.000064 0.000016 -0.000112 0.324007 0.447383 Mulliken charges: 1 1 C 0.251929 2 C 0.247334 3 C -0.261561 4 H 0.111888 5 H 0.111514 6 H 0.103399 7 C -0.285943 8 H 0.107094 9 H 0.101441 10 H 0.112360 11 C -0.281283 12 H 0.139199 13 H 0.148715 14 H 0.146580 15 C -0.223171 16 H 0.143993 17 H 0.123091 18 H 0.120201 19 O -0.403947 20 H 0.212415 21 H 0.227659 22 O -0.209373 23 H 0.256466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251929 2 C 0.247334 3 C 0.065239 7 C 0.034951 11 C 0.153211 15 C 0.164115 19 O 0.036128 22 O 0.047093 Electronic spatial extent (au): = 1108.0106 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6533 Y= -3.4663 Z= -1.0876 Tot= 3.6912 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7655 YY= -34.8074 ZZ= -44.2513 XY= -2.1070 XZ= 2.5057 YZ= 3.3704 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5093 YY= 2.4673 ZZ= -6.9766 XY= -2.1070 XZ= 2.5057 YZ= 3.3704 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.5242 YYY= -17.1891 ZZZ= 11.7424 XYY= 7.0576 XXY= 2.9436 XXZ= -4.7962 XZZ= 2.0068 YZZ= -3.7849 YYZ= -5.2892 XYZ= -2.8030 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.9097 YYYY= -406.0037 ZZZZ= -326.7387 XXXY= -23.0693 XXXZ= 17.8255 YYYX= -23.6605 YYYZ= 34.1177 ZZZX= 1.3495 ZZZY= 14.1605 XXYY= -165.1352 XXZZ= -134.8138 YYZZ= -115.3987 XXYZ= 15.6885 YYXZ= 0.0838 ZZXY= -3.1614 N-N= 4.359355506522D+02 E-N=-1.764794099347D+03 KE= 3.860602333442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 117.974 2.578 119.137 0.966 4.000 110.370 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32166. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007668302 -0.001407961 -0.000752606 2 6 -0.005171257 -0.003197968 -0.000038804 3 6 0.001776361 -0.001669990 -0.000893318 4 1 0.001098500 -0.001309475 -0.000243410 5 1 0.001570883 -0.002258407 -0.002685557 6 1 0.001002924 -0.000057905 0.000648496 7 6 0.002136910 -0.001412737 0.000249995 8 1 0.001118670 0.000297873 -0.000938055 9 1 0.002233027 -0.002321307 0.002077337 10 1 0.001382953 -0.000945270 -0.000363759 11 6 -0.001949623 0.008596503 0.000857253 12 1 0.004313496 0.005408424 -0.000273953 13 1 -0.006819384 0.007496952 0.001270302 14 1 0.002890681 0.004598185 0.000445818 15 6 -0.002212706 -0.002073029 -0.000075318 16 1 -0.001538268 -0.002718478 0.002310150 17 1 -0.001672316 -0.001847007 -0.000077716 18 1 -0.001190602 0.000279646 -0.001763901 19 8 0.000023177 -0.001166074 -0.000198441 20 1 0.000771335 0.000214113 0.000477987 21 1 -0.001162670 -0.000083706 -0.000614870 22 8 -0.002163252 -0.001919216 0.000763120 23 1 -0.004107142 -0.002503168 -0.000180749 ------------------------------------------------------------------- Cartesian Forces: Max 0.008596503 RMS 0.002643967 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 9 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.89970 # OF POINTS ALONG THE PATH = 9 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.300057 0.601777 -0.076696 2 6 0 0.150818 -0.818263 -0.187732 3 6 0 -0.013699 1.276941 1.255829 4 1 0 0.426481 2.273620 1.259795 5 1 0 -1.092432 1.395734 1.373594 6 1 0 0.361310 0.734881 2.117795 7 6 0 -0.185700 1.455086 -1.245621 8 1 0 0.033910 1.006824 -2.208786 9 1 0 -1.266713 1.593696 -1.174370 10 1 0 0.275753 2.439800 -1.193197 11 6 0 1.948285 0.199863 -0.222926 12 1 0 2.418236 0.701221 0.608677 13 1 0 2.264663 -0.852812 -0.165916 14 1 0 2.220491 0.540900 -1.212077 15 6 0 0.211913 -1.740407 0.963947 16 1 0 -0.828739 -1.976530 1.185079 17 1 0 0.750341 -2.651066 0.711199 18 1 0 0.661827 -1.289378 1.842533 19 8 0 -2.670767 -0.461600 -0.013478 20 1 0 -3.517428 -0.016475 0.094793 21 1 0 -2.730499 -0.889526 -0.873013 22 8 0 0.028709 -1.291874 -1.394013 23 1 0 0.253186 -2.232413 -1.445416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.432171 0.000000 3 C 1.526405 2.549669 0.000000 4 H 2.144120 3.425064 1.089562 0.000000 5 H 2.161651 2.980804 1.091625 1.758048 0.000000 6 H 2.199377 2.787834 1.085102 1.762989 1.761797 7 C 1.526592 2.529918 2.513677 2.705896 2.772359 8 H 2.186482 2.725668 3.475455 3.713480 3.775360 9 H 2.154892 2.966545 2.752498 3.042099 2.561578 10 H 2.150696 3.411970 2.726491 2.463231 3.090376 11 C 1.702813 2.066085 2.682572 2.968976 3.636612 12 H 2.228521 2.843288 2.581582 2.619825 3.659540 13 H 2.446112 2.114240 3.427556 3.896940 4.323903 14 H 2.231784 2.679580 3.409387 3.511544 4.288577 15 C 2.564476 1.476634 3.039816 4.030630 3.421185 16 H 3.084465 2.045905 3.354753 4.432261 3.387807 17 H 3.377058 2.127598 4.038516 4.965720 4.495683 18 H 2.718600 2.145940 2.717821 3.618001 3.241474 19 O 3.156036 2.849371 3.419601 4.323841 2.804425 20 H 3.871025 3.765463 3.911143 4.707035 3.083872 21 H 3.470213 2.962546 4.075113 4.951857 3.599017 22 O 2.322685 1.301664 3.690835 4.462473 4.017442 23 H 3.147733 1.895275 4.436610 5.258567 4.787583 6 7 8 9 10 6 H 0.000000 7 C 3.482885 0.000000 8 H 4.347464 1.084829 0.000000 9 H 3.771787 1.092190 1.762401 0.000000 10 H 3.725150 1.088738 1.772943 1.759389 0.000000 11 C 2.878143 2.678690 2.873961 3.631009 2.959071 12 H 2.551375 3.284390 3.703579 4.189823 3.295397 13 H 3.370291 3.535029 3.550749 4.412822 3.981502 14 H 3.818669 2.574221 2.447784 3.642855 2.718121 15 C 2.735094 3.905312 4.200619 4.227881 4.704410 16 H 3.104501 4.254150 4.600314 4.301782 5.136153 17 H 3.687071 4.643899 4.734949 5.063781 5.456086 18 H 2.064874 4.217474 4.698937 4.597074 4.824052 19 O 3.894533 3.371560 3.780334 2.746503 4.300214 20 H 4.438658 3.881058 4.354954 3.044526 4.698982 21 H 4.598143 3.480236 3.608655 2.898254 4.497164 22 O 4.068311 2.759307 2.438830 3.170626 3.745230 23 H 4.638211 3.718895 3.335187 4.125853 4.679070 11 12 13 14 15 11 C 0.000000 12 H 1.078785 0.000000 13 H 1.100668 1.743157 0.000000 14 H 1.081120 1.838465 1.743225 0.000000 15 C 2.861521 3.309928 2.505634 3.738158 0.000000 16 H 3.798819 4.247992 3.557678 4.624026 1.089776 17 H 3.230395 3.745692 2.509227 4.006117 1.087697 18 H 2.852882 2.927432 2.606443 3.887158 1.085248 19 O 4.670872 5.257108 4.953257 5.134788 3.301599 20 H 5.479212 6.000939 5.848077 5.911200 4.199447 21 H 4.847721 5.588860 5.045095 5.164628 3.571584 22 O 2.698425 3.700410 2.588530 2.862878 2.407223 23 H 3.206837 4.184847 2.754352 3.408225 2.459432 16 17 18 19 20 16 H 0.000000 17 H 1.781307 0.000000 18 H 1.768109 1.772553 0.000000 19 O 2.669198 4.125881 3.903354 0.000000 20 H 3.501369 5.053204 4.705428 0.962650 0.000000 21 H 3.005664 4.210582 4.363709 0.962024 1.522539 22 O 2.802800 2.607695 3.297889 3.143628 4.051947 23 H 2.855791 2.252425 3.444838 3.706174 4.636826 21 22 23 21 H 0.000000 22 O 2.836645 0.000000 23 H 3.321652 0.968321 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9478852 1.6254330 1.3992842 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0625673893 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.0283737505 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15651 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000212 -0.001776 0.000011 Rot= 1.000000 0.000059 -0.000005 0.000036 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 1.07D-14 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1083 639. Iteration 1 A^-1*A deviation from unit magnitude is 1.07D-14 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 3.22D-15 for 1561 540. Error on total polarization charges = 0.00900 SCF Done: E(RB3LYP) = -388.127552071 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.31234216D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15651 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.37D-01 2.08D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.86D-02 4.08D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.82D-04 2.07D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 1.03D-06 9.98D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.75D-09 3.04D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 2.27D-12 1.75D-07. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 2.44D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24027 -19.14506 -10.35123 -10.25510 -10.22602 Alpha occ. eigenvalues -- -10.21417 -10.18969 -10.18627 -1.16463 -1.03042 Alpha occ. eigenvalues -- -0.89298 -0.79817 -0.74267 -0.72459 -0.70379 Alpha occ. eigenvalues -- -0.62407 -0.55722 -0.55103 -0.52693 -0.51684 Alpha occ. eigenvalues -- -0.48275 -0.47528 -0.44469 -0.43741 -0.43370 Alpha occ. eigenvalues -- -0.41351 -0.41217 -0.41047 -0.40182 -0.39964 Alpha occ. eigenvalues -- -0.37581 -0.35205 -0.33570 Alpha virt. eigenvalues -- -0.08144 -0.00319 0.02465 0.03747 0.04206 Alpha virt. eigenvalues -- 0.06095 0.06816 0.07737 0.08597 0.08670 Alpha virt. eigenvalues -- 0.09806 0.10919 0.11153 0.12165 0.12567 Alpha virt. eigenvalues -- 0.13644 0.14601 0.14768 0.15712 0.17339 Alpha virt. eigenvalues -- 0.18216 0.20402 0.21260 0.21581 0.22058 Alpha virt. eigenvalues -- 0.23489 0.24835 0.26006 0.27342 0.29238 Alpha virt. eigenvalues -- 0.30164 0.30911 0.31973 0.32933 0.35550 Alpha virt. eigenvalues -- 0.35910 0.36959 0.38116 0.38862 0.39087 Alpha virt. eigenvalues -- 0.40849 0.41061 0.41215 0.42158 0.42433 Alpha virt. eigenvalues -- 0.43138 0.43966 0.44083 0.45125 0.45226 Alpha virt. eigenvalues -- 0.45752 0.47335 0.47450 0.48576 0.49380 Alpha virt. eigenvalues -- 0.50682 0.50953 0.52509 0.52778 0.53874 Alpha virt. eigenvalues -- 0.54434 0.56413 0.59202 0.59524 0.61731 Alpha virt. eigenvalues -- 0.63520 0.65149 0.67294 0.69386 0.71381 Alpha virt. eigenvalues -- 0.72260 0.72381 0.73597 0.77693 0.78966 Alpha virt. eigenvalues -- 0.79852 0.81295 0.81858 0.82751 0.84329 Alpha virt. eigenvalues -- 0.85374 0.86719 0.89349 0.90363 0.91649 Alpha virt. eigenvalues -- 0.92544 0.92831 0.93645 0.94637 0.95394 Alpha virt. eigenvalues -- 0.98164 0.99088 0.99436 1.01451 1.02556 Alpha virt. eigenvalues -- 1.03573 1.04412 1.05393 1.07391 1.08809 Alpha virt. eigenvalues -- 1.10380 1.10873 1.11735 1.14951 1.15722 Alpha virt. eigenvalues -- 1.16767 1.18272 1.19898 1.20719 1.21843 Alpha virt. eigenvalues -- 1.22736 1.23145 1.24971 1.26370 1.27328 Alpha virt. eigenvalues -- 1.28801 1.29130 1.30507 1.32000 1.33370 Alpha virt. eigenvalues -- 1.35696 1.37186 1.38707 1.39873 1.40403 Alpha virt. eigenvalues -- 1.40939 1.42945 1.43207 1.46056 1.46901 Alpha virt. eigenvalues -- 1.48125 1.48579 1.49580 1.50361 1.51141 Alpha virt. eigenvalues -- 1.52409 1.54020 1.55246 1.56001 1.57288 Alpha virt. eigenvalues -- 1.59106 1.60634 1.61214 1.62000 1.65457 Alpha virt. eigenvalues -- 1.66730 1.66881 1.68956 1.69812 1.71417 Alpha virt. eigenvalues -- 1.76703 1.78062 1.80461 1.82428 1.85685 Alpha virt. eigenvalues -- 1.88209 1.91517 1.91898 1.93801 1.95139 Alpha virt. eigenvalues -- 1.98148 1.98321 2.01563 2.03710 2.07727 Alpha virt. eigenvalues -- 2.08893 2.14241 2.17076 2.19714 2.21009 Alpha virt. eigenvalues -- 2.23774 2.26679 2.29286 2.30802 2.38084 Alpha virt. eigenvalues -- 2.39978 2.42716 2.45844 2.47272 2.49105 Alpha virt. eigenvalues -- 2.49731 2.52304 2.54148 2.55430 2.56892 Alpha virt. eigenvalues -- 2.58096 2.59506 2.61219 2.61844 2.63738 Alpha virt. eigenvalues -- 2.65268 2.67584 2.70776 2.71592 2.72937 Alpha virt. eigenvalues -- 2.74143 2.75845 2.77963 2.79414 2.80195 Alpha virt. eigenvalues -- 2.81583 2.83761 2.85027 2.86906 2.87114 Alpha virt. eigenvalues -- 2.89828 2.90968 2.92976 2.93872 2.95129 Alpha virt. eigenvalues -- 2.96116 2.96812 2.98942 2.99795 3.00971 Alpha virt. eigenvalues -- 3.02179 3.03413 3.04527 3.05124 3.06041 Alpha virt. eigenvalues -- 3.07546 3.08329 3.12294 3.12962 3.14739 Alpha virt. eigenvalues -- 3.15879 3.16888 3.17427 3.19102 3.20764 Alpha virt. eigenvalues -- 3.20903 3.22552 3.23246 3.25428 3.25710 Alpha virt. eigenvalues -- 3.28019 3.29116 3.29934 3.30671 3.31039 Alpha virt. eigenvalues -- 3.33904 3.34004 3.34941 3.35185 3.36795 Alpha virt. eigenvalues -- 3.38531 3.40140 3.40502 3.41878 3.42194 Alpha virt. eigenvalues -- 3.42655 3.44073 3.46589 3.46964 3.50058 Alpha virt. eigenvalues -- 3.50956 3.51788 3.52704 3.53974 3.54343 Alpha virt. eigenvalues -- 3.56459 3.57584 3.59070 3.61491 3.62145 Alpha virt. eigenvalues -- 3.63191 3.64473 3.66207 3.67378 3.68659 Alpha virt. eigenvalues -- 3.70051 3.70417 3.73010 3.73805 3.74592 Alpha virt. eigenvalues -- 3.75902 3.76456 3.79549 3.80965 3.81575 Alpha virt. eigenvalues -- 3.85293 3.85978 3.88356 3.89114 3.90541 Alpha virt. eigenvalues -- 3.91453 3.92829 3.95788 3.95925 3.97697 Alpha virt. eigenvalues -- 3.99186 4.00231 4.01432 4.02184 4.02653 Alpha virt. eigenvalues -- 4.03458 4.03991 4.05932 4.06500 4.07471 Alpha virt. eigenvalues -- 4.07784 4.09561 4.10249 4.11154 4.11449 Alpha virt. eigenvalues -- 4.13082 4.13525 4.13599 4.15240 4.16914 Alpha virt. eigenvalues -- 4.18009 4.18534 4.19459 4.19658 4.20700 Alpha virt. eigenvalues -- 4.24548 4.25058 4.27691 4.30157 4.31926 Alpha virt. eigenvalues -- 4.32485 4.34899 4.35717 4.36960 4.39951 Alpha virt. eigenvalues -- 4.42809 4.45885 4.47567 4.49407 4.52906 Alpha virt. eigenvalues -- 4.53430 4.55755 4.57424 4.58311 4.59622 Alpha virt. eigenvalues -- 4.62550 4.63845 4.64937 4.66489 4.67272 Alpha virt. eigenvalues -- 4.68778 4.69788 4.72498 4.73189 4.74777 Alpha virt. eigenvalues -- 4.77292 4.79089 4.80803 4.82372 4.82608 Alpha virt. eigenvalues -- 4.85283 4.87481 4.91790 4.96760 5.00866 Alpha virt. eigenvalues -- 5.05250 5.06049 5.09180 5.12791 5.13747 Alpha virt. eigenvalues -- 5.15386 5.15626 5.17844 5.20525 5.22134 Alpha virt. eigenvalues -- 5.23545 5.24017 5.27044 5.28631 5.29450 Alpha virt. eigenvalues -- 5.30526 5.32983 5.34675 5.35253 5.37121 Alpha virt. eigenvalues -- 5.38912 5.40872 5.41684 5.43481 5.44012 Alpha virt. eigenvalues -- 5.46208 5.48766 5.49679 5.55835 5.57622 Alpha virt. eigenvalues -- 5.58734 5.59807 5.62381 5.64777 5.65402 Alpha virt. eigenvalues -- 5.67909 5.69748 5.71541 5.74277 5.79115 Alpha virt. eigenvalues -- 5.88330 6.02686 6.12570 6.15166 6.39436 Alpha virt. eigenvalues -- 6.42598 6.44054 6.53500 6.54719 6.58118 Alpha virt. eigenvalues -- 6.60728 6.71493 6.75649 6.79027 6.83750 Alpha virt. eigenvalues -- 6.90550 7.02435 7.37930 7.39531 7.40341 Alpha virt. eigenvalues -- 7.44468 7.67462 22.89609 23.15456 23.58966 Alpha virt. eigenvalues -- 23.64194 23.75041 23.79082 43.73126 44.16663 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.128591 0.174835 0.321900 -0.038833 -0.044259 -0.014179 2 C 0.174835 5.013544 -0.038957 0.010561 -0.004660 -0.011952 3 C 0.321900 -0.038957 4.873432 0.418378 0.414611 0.401124 4 H -0.038833 0.010561 0.418378 0.553892 -0.021680 -0.021225 5 H -0.044259 -0.004660 0.414611 -0.021680 0.549466 -0.017617 6 H -0.014179 -0.011952 0.401124 -0.021225 -0.017617 0.559323 7 C 0.306661 -0.042767 -0.064819 -0.012169 -0.003457 0.008978 8 H -0.000373 -0.024030 0.008515 0.000029 -0.000073 -0.000366 9 H -0.062889 0.004478 -0.004709 -0.000348 0.002399 0.000056 10 H -0.045399 0.014467 -0.009929 0.003122 0.000011 0.000080 11 C 0.232111 0.020884 -0.022364 -0.005395 0.005625 -0.006127 12 H -0.025943 0.003667 -0.008168 0.001454 0.000037 0.000037 13 H -0.037819 0.012261 0.001881 0.000142 -0.000277 0.000489 14 H -0.017503 -0.008070 0.003642 0.000353 -0.000218 -0.000091 15 C -0.057651 0.328702 -0.013117 0.000097 0.000059 -0.001408 16 H 0.003974 -0.039403 0.000969 0.000024 0.000311 -0.000511 17 H 0.004373 -0.019887 0.000873 0.000020 -0.000082 0.000140 18 H 0.016757 -0.046685 -0.009285 0.000398 0.000055 0.000131 19 O -0.039382 0.048656 -0.009180 0.000209 0.010915 0.000016 20 H 0.001891 -0.003618 0.000342 -0.000017 -0.000956 0.000009 21 H -0.000813 -0.004321 0.000886 -0.000042 -0.000596 -0.000010 22 O -0.072152 0.391962 0.001053 -0.000150 0.000080 -0.000015 23 H 0.011943 -0.033079 -0.000381 0.000030 -0.000034 -0.000006 7 8 9 10 11 12 1 C 0.306661 -0.000373 -0.062889 -0.045399 0.232111 -0.025943 2 C -0.042767 -0.024030 0.004478 0.014467 0.020884 0.003667 3 C -0.064819 0.008515 -0.004709 -0.009929 -0.022364 -0.008168 4 H -0.012169 0.000029 -0.000348 0.003122 -0.005395 0.001454 5 H -0.003457 -0.000073 0.002399 0.000011 0.005625 0.000037 6 H 0.008978 -0.000366 0.000056 0.000080 -0.006127 0.000037 7 C 4.893150 0.396377 0.413277 0.418586 -0.013517 0.001204 8 H 0.396377 0.549495 -0.020120 -0.019363 -0.005959 0.000074 9 H 0.413277 -0.020120 0.559997 -0.018854 0.004808 -0.000232 10 H 0.418586 -0.019363 -0.018854 0.549002 -0.005097 0.000590 11 C -0.013517 -0.005959 0.004808 -0.005097 4.913797 0.394754 12 H 0.001204 0.000074 -0.000232 0.000590 0.394754 0.522568 13 H 0.002595 0.000194 -0.000260 0.000186 0.389106 -0.014771 14 H -0.008915 0.001389 0.000161 0.000309 0.408326 -0.010697 15 C 0.004576 -0.000617 0.001876 -0.000019 -0.008462 -0.001585 16 H -0.000153 0.000010 -0.000215 -0.000040 0.003323 -0.000166 17 H -0.000589 -0.000005 -0.000032 0.000020 -0.006856 0.000581 18 H 0.000650 -0.000042 -0.000069 -0.000038 0.000700 -0.000668 19 O -0.006494 -0.000788 0.020158 0.000562 -0.000108 -0.000017 20 H -0.000411 0.000014 0.000316 0.000014 -0.000024 0.000001 21 H -0.000002 0.000097 -0.000203 -0.000005 0.000119 -0.000005 22 O -0.001577 0.009147 0.000389 0.000117 -0.017036 0.001311 23 H -0.000543 -0.000303 -0.000144 0.000029 -0.002488 0.000169 13 14 15 16 17 18 1 C -0.037819 -0.017503 -0.057651 0.003974 0.004373 0.016757 2 C 0.012261 -0.008070 0.328702 -0.039403 -0.019887 -0.046685 3 C 0.001881 0.003642 -0.013117 0.000969 0.000873 -0.009285 4 H 0.000142 0.000353 0.000097 0.000024 0.000020 0.000398 5 H -0.000277 -0.000218 0.000059 0.000311 -0.000082 0.000055 6 H 0.000489 -0.000091 -0.001408 -0.000511 0.000140 0.000131 7 C 0.002595 -0.008915 0.004576 -0.000153 -0.000589 0.000650 8 H 0.000194 0.001389 -0.000617 0.000010 -0.000005 -0.000042 9 H -0.000260 0.000161 0.001876 -0.000215 -0.000032 -0.000069 10 H 0.000186 0.000309 -0.000019 -0.000040 0.000020 -0.000038 11 C 0.389106 0.408326 -0.008462 0.003323 -0.006856 0.000700 12 H -0.014771 -0.010697 -0.001585 -0.000166 0.000581 -0.000668 13 H 0.534199 -0.014773 -0.010944 0.000773 -0.001549 -0.001238 14 H -0.014773 0.497639 0.001370 -0.000112 0.000262 -0.000005 15 C -0.010944 0.001370 4.853120 0.383873 0.398608 0.413778 16 H 0.000773 -0.000112 0.383873 0.506436 -0.010839 -0.011246 17 H -0.001549 0.000262 0.398608 -0.010839 0.525335 -0.016787 18 H -0.001238 -0.000005 0.413778 -0.011246 -0.016787 0.528742 19 O -0.000023 -0.000010 -0.018898 0.020216 0.000505 -0.000027 20 H 0.000001 0.000001 0.001254 -0.000821 -0.000017 -0.000009 21 H 0.000011 -0.000005 0.001187 -0.001562 -0.000114 0.000031 22 O -0.003397 0.003646 -0.044655 -0.000353 -0.004278 0.003235 23 H 0.000267 0.000138 -0.008781 -0.000154 0.005388 0.000517 19 20 21 22 23 1 C -0.039382 0.001891 -0.000813 -0.072152 0.011943 2 C 0.048656 -0.003618 -0.004321 0.391962 -0.033079 3 C -0.009180 0.000342 0.000886 0.001053 -0.000381 4 H 0.000209 -0.000017 -0.000042 -0.000150 0.000030 5 H 0.010915 -0.000956 -0.000596 0.000080 -0.000034 6 H 0.000016 0.000009 -0.000010 -0.000015 -0.000006 7 C -0.006494 -0.000411 -0.000002 -0.001577 -0.000543 8 H -0.000788 0.000014 0.000097 0.009147 -0.000303 9 H 0.020158 0.000316 -0.000203 0.000389 -0.000144 10 H 0.000562 0.000014 -0.000005 0.000117 0.000029 11 C -0.000108 -0.000024 0.000119 -0.017036 -0.002488 12 H -0.000017 0.000001 -0.000005 0.001311 0.000169 13 H -0.000023 0.000001 0.000011 -0.003397 0.000267 14 H -0.000010 0.000001 -0.000005 0.003646 0.000138 15 C -0.018898 0.001254 0.001187 -0.044655 -0.008781 16 H 0.020216 -0.000821 -0.001562 -0.000353 -0.000154 17 H 0.000505 -0.000017 -0.000114 -0.004278 0.005388 18 H -0.000027 -0.000009 0.000031 0.003235 0.000517 19 O 7.767641 0.312189 0.303743 -0.006179 -0.000061 20 H 0.312189 0.487519 -0.010898 0.000193 0.000016 21 H 0.303743 -0.010898 0.479970 0.004904 -0.000107 22 O -0.006179 0.000193 0.004904 7.610727 0.323467 23 H -0.000061 0.000016 -0.000107 0.323467 0.445264 Mulliken charges: 1 1 C 0.254159 2 C 0.253412 3 C -0.266697 4 H 0.111149 5 H 0.110341 6 H 0.103122 7 C -0.290644 8 H 0.106699 9 H 0.100160 10 H 0.111651 11 C -0.280118 12 H 0.135801 13 H 0.142945 14 H 0.143164 15 C -0.222363 16 H 0.145668 17 H 0.124928 18 H 0.121106 19 O -0.403642 20 H 0.213010 21 H 0.227736 22 O -0.200441 23 H 0.258852 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254159 2 C 0.253412 3 C 0.057915 7 C 0.027867 11 C 0.141792 15 C 0.169340 19 O 0.037104 22 O 0.058412 APT charges: 1 1 C 0.244210 2 C 0.041674 3 C -1.032060 4 H 0.448102 5 H 0.314047 6 H 0.326522 7 C -1.076146 8 H 0.348508 9 H 0.295347 10 H 0.454850 11 C -1.039967 12 H 0.407985 13 H 0.359950 14 H 0.441287 15 C -0.966808 16 H 0.333334 17 H 0.501621 18 H 0.324577 19 O -1.147253 20 H 0.749032 21 H 0.417764 22 O -0.454132 23 H 0.707554 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.244210 2 C 0.041674 3 C 0.056612 7 C 0.022559 11 C 0.169256 15 C 0.192723 19 O 0.019544 22 O 0.253422 Electronic spatial extent (au): = 1107.9820 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5281 Y= -3.6802 Z= -1.1267 Tot= 3.8848 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9568 YY= -34.6673 ZZ= -44.2164 XY= -1.9924 XZ= 2.5388 YZ= 3.4440 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3233 YY= 2.6129 ZZ= -6.9362 XY= -1.9924 XZ= 2.5388 YZ= 3.4440 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.2536 YYY= -18.1902 ZZZ= 11.5557 XYY= 6.9343 XXY= 2.9967 XXZ= -4.7338 XZZ= 1.9178 YZZ= -4.2604 YYZ= -5.4017 XYZ= -2.8551 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.6446 YYYY= -405.6515 ZZZZ= -326.3188 XXXY= -24.5130 XXXZ= 17.9293 YYYX= -25.2573 YYYZ= 34.6016 ZZZX= 1.2710 ZZZY= 14.6104 XXYY= -165.5086 XXZZ= -134.7024 YYZZ= -115.1445 XXYZ= 15.7354 YYXZ= 0.1289 ZZXY= -3.6084 N-N= 4.360283737505D+02 E-N=-1.764966524320D+03 KE= 3.860662069376D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.984 3.085 118.487 1.000 3.864 110.748 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15651 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006366190 -0.001058725 -0.000647676 2 6 -0.004167930 -0.002759514 -0.000017071 3 6 0.001690970 -0.001590247 -0.000845726 4 1 0.001091300 -0.001288954 -0.000291362 5 1 0.001530757 -0.002304833 -0.002672023 6 1 0.001039545 -0.000154468 0.000509283 7 6 0.002020881 -0.001346223 0.000225850 8 1 0.001175394 0.000180718 -0.000821394 9 1 0.002170772 -0.002316157 0.002032414 10 1 0.001405058 -0.000964032 -0.000295285 11 6 -0.001385035 0.007928644 0.000746394 12 1 0.004027248 0.005520232 -0.000495542 13 1 -0.006022083 0.007264318 0.001315145 14 1 0.002889997 0.004710841 0.000599372 15 6 -0.002238828 -0.001968972 -0.000066882 16 1 -0.001559735 -0.002681837 0.002259999 17 1 -0.001841047 -0.001855873 -0.000081776 18 1 -0.001244545 0.000147417 -0.001694949 19 8 0.000063229 -0.001242962 -0.000249264 20 1 0.000920500 0.000246439 0.000545687 21 1 -0.001237144 -0.000113607 -0.000670672 22 8 -0.002131901 -0.001851192 0.000690324 23 1 -0.004563594 -0.002501015 -0.000074848 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928644 RMS 0.002486749 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 10 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 0.99967 # OF POINTS ALONG THE PATH = 10 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.315842 0.598756 -0.078359 2 6 0 0.140576 -0.824997 -0.187941 3 6 0 -0.009472 1.272991 1.253793 4 1 0 0.429326 2.270278 1.258981 5 1 0 -1.088541 1.389666 1.366696 6 1 0 0.364095 0.734311 2.118899 7 6 0 -0.180625 1.451780 -1.245169 8 1 0 0.037079 1.007107 -2.210753 9 1 0 -1.261194 1.587686 -1.169178 10 1 0 0.279458 2.437248 -1.193890 11 6 0 1.945038 0.220279 -0.221072 12 1 0 2.428412 0.715949 0.607216 13 1 0 2.250199 -0.834511 -0.162383 14 1 0 2.228070 0.553455 -1.210468 15 6 0 0.206279 -1.745374 0.963702 16 1 0 -0.832929 -1.983449 1.190870 17 1 0 0.745253 -2.655922 0.711003 18 1 0 0.658510 -1.289217 1.838279 19 8 0 -2.670516 -0.464982 -0.014168 20 1 0 -3.514835 -0.015760 0.096334 21 1 0 -2.733868 -0.889884 -0.874899 22 8 0 0.023276 -1.296356 -1.392073 23 1 0 0.240567 -2.239054 -1.445420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.438679 0.000000 3 C 1.528087 2.550032 0.000000 4 H 2.143675 3.428948 1.089565 0.000000 5 H 2.164720 2.971928 1.091215 1.758124 0.000000 6 H 2.201963 2.793369 1.085419 1.761508 1.762229 7 C 1.528259 2.530734 2.511189 2.704208 2.765865 8 H 2.188964 2.731132 3.475045 3.713288 3.769816 9 H 2.157525 2.957841 2.745293 3.036403 2.549447 10 H 2.150765 3.416645 2.725827 2.463111 3.086333 11 C 1.678657 2.085613 2.665246 2.947954 3.618158 12 H 2.224117 2.870711 2.582951 2.614782 3.660555 13 H 2.408951 2.109799 3.399004 3.869828 4.293277 14 H 2.222687 2.702466 3.405423 3.504446 4.282631 15 C 2.567652 1.475701 3.039938 4.032667 3.415763 16 H 3.098128 2.047155 3.359530 4.437580 3.387352 17 H 3.376449 2.127445 4.037398 4.966642 4.489934 18 H 2.712077 2.142271 2.711592 3.613602 3.232799 19 O 3.170803 2.839373 3.421904 4.325687 2.801633 20 H 3.883585 3.754690 3.910008 4.704691 3.078302 21 H 3.485866 2.956103 4.078197 4.954378 3.595581 22 O 2.324411 1.298411 3.688255 4.462492 4.007700 23 H 3.150823 1.894943 4.436522 5.261510 4.779344 6 7 8 9 10 6 H 0.000000 7 C 3.482590 0.000000 8 H 4.350544 1.085118 0.000000 9 H 3.765802 1.091730 1.762799 0.000000 10 H 3.725819 1.088785 1.771457 1.759538 0.000000 11 C 2.870378 2.661543 2.866746 3.612288 2.938619 12 H 2.558696 3.283268 3.707316 4.186728 3.290115 13 H 3.350050 3.508341 3.533450 4.382984 3.956290 14 H 3.819920 2.570993 2.450880 3.639547 2.710358 15 C 2.740113 3.905202 4.204990 4.220420 4.706898 16 H 3.111322 4.261524 4.612090 4.301889 5.144614 17 H 3.690681 4.642960 4.738770 5.056591 5.457652 18 H 2.063999 4.210091 4.696162 4.583299 4.819157 19 O 3.898351 3.374744 3.784587 2.744756 4.303142 20 H 4.438409 3.882043 4.357177 3.041621 4.698785 21 H 4.604151 3.484184 3.614031 2.897192 4.500189 22 O 4.070219 2.759603 2.444661 3.165003 3.747627 23 H 4.643331 3.720183 3.341362 4.120137 4.683223 11 12 13 14 15 11 C 0.000000 12 H 1.079536 0.000000 13 H 1.099613 1.740105 0.000000 14 H 1.081674 1.835896 1.739373 0.000000 15 C 2.879369 3.335126 2.505064 3.754899 0.000000 16 H 3.816686 4.273610 3.557672 4.644569 1.090063 17 H 3.252811 3.770054 2.518969 4.023791 1.087863 18 H 2.859136 2.944276 2.596706 3.892791 1.085116 19 O 4.670731 5.270652 4.936795 5.144365 3.297207 20 H 5.474182 6.009873 5.828627 5.917152 4.194112 21 H 4.853052 5.605756 5.035044 5.178480 3.571663 22 O 2.713779 3.719032 2.585464 2.883729 2.405157 23 H 3.233043 4.210940 2.767227 3.435618 2.459424 16 17 18 19 20 16 H 0.000000 17 H 1.781333 0.000000 18 H 1.767904 1.773741 0.000000 19 O 2.671064 4.122324 3.897862 0.000000 20 H 3.501775 5.049417 4.698177 0.962749 0.000000 21 H 3.012782 4.211680 4.362227 0.961984 1.522267 22 O 2.806560 2.606261 3.292225 3.137884 4.046419 23 H 2.857928 2.253586 3.443770 3.697326 4.628508 21 22 23 21 H 0.000000 22 O 2.834525 0.000000 23 H 3.315572 0.968886 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9531838 1.6225790 1.3984434 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1281762446 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.0939077910 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32165. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.12D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000181 -0.001752 -0.000036 Rot= 1.000000 0.000057 0.000005 0.000008 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1550. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1502 748. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1550. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 256 242. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -388.129528355 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29349337D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24369 -19.14556 -10.35350 -10.25278 -10.22289 Alpha occ. eigenvalues -- -10.21505 -10.18880 -10.18543 -1.16812 -1.03088 Alpha occ. eigenvalues -- -0.89255 -0.79914 -0.74153 -0.72465 -0.70411 Alpha occ. eigenvalues -- -0.62446 -0.55849 -0.55163 -0.52756 -0.51779 Alpha occ. eigenvalues -- -0.48208 -0.47438 -0.44460 -0.43798 -0.43480 Alpha occ. eigenvalues -- -0.41358 -0.41133 -0.41119 -0.40074 -0.39738 Alpha occ. eigenvalues -- -0.37473 -0.35461 -0.33610 Alpha virt. eigenvalues -- -0.08623 -0.00359 0.02435 0.04080 0.04514 Alpha virt. eigenvalues -- 0.06107 0.06899 0.07820 0.08625 0.08695 Alpha virt. eigenvalues -- 0.09813 0.10904 0.11125 0.12163 0.12601 Alpha virt. eigenvalues -- 0.13607 0.14660 0.14811 0.15730 0.17345 Alpha virt. eigenvalues -- 0.18286 0.20379 0.21242 0.21759 0.22166 Alpha virt. eigenvalues -- 0.23614 0.24847 0.26062 0.27339 0.29243 Alpha virt. eigenvalues -- 0.30170 0.30983 0.31938 0.33102 0.35543 Alpha virt. eigenvalues -- 0.35799 0.36964 0.38109 0.38789 0.39002 Alpha virt. eigenvalues -- 0.40841 0.41034 0.41153 0.42065 0.42461 Alpha virt. eigenvalues -- 0.43160 0.44001 0.44077 0.45110 0.45184 Alpha virt. eigenvalues -- 0.45824 0.47326 0.47481 0.48704 0.49358 Alpha virt. eigenvalues -- 0.50645 0.50947 0.52431 0.52778 0.53943 Alpha virt. eigenvalues -- 0.54322 0.56336 0.59119 0.59561 0.61709 Alpha virt. eigenvalues -- 0.63453 0.64982 0.67111 0.69413 0.71355 Alpha virt. eigenvalues -- 0.72182 0.72471 0.73587 0.77995 0.79033 Alpha virt. eigenvalues -- 0.79898 0.81427 0.81754 0.82849 0.84582 Alpha virt. eigenvalues -- 0.85505 0.86745 0.89470 0.90580 0.91864 Alpha virt. eigenvalues -- 0.92456 0.92707 0.93739 0.94690 0.95483 Alpha virt. eigenvalues -- 0.98046 0.98866 0.99319 1.01396 1.02545 Alpha virt. eigenvalues -- 1.03486 1.04352 1.05373 1.07396 1.08740 Alpha virt. eigenvalues -- 1.10100 1.10763 1.11750 1.14829 1.15631 Alpha virt. eigenvalues -- 1.16899 1.18158 1.19867 1.20943 1.21708 Alpha virt. eigenvalues -- 1.22690 1.22949 1.24910 1.26453 1.27313 Alpha virt. eigenvalues -- 1.28667 1.29158 1.30473 1.32077 1.33244 Alpha virt. eigenvalues -- 1.35280 1.36976 1.38703 1.40097 1.40484 Alpha virt. eigenvalues -- 1.41083 1.42995 1.43171 1.46241 1.46897 Alpha virt. eigenvalues -- 1.48058 1.48550 1.49647 1.50516 1.51159 Alpha virt. eigenvalues -- 1.52579 1.54108 1.55176 1.56161 1.57535 Alpha virt. eigenvalues -- 1.59026 1.60819 1.61058 1.62133 1.65700 Alpha virt. eigenvalues -- 1.66479 1.66811 1.68987 1.69851 1.71499 Alpha virt. eigenvalues -- 1.76945 1.78059 1.80251 1.82096 1.85827 Alpha virt. eigenvalues -- 1.88878 1.91441 1.92391 1.93694 1.95085 Alpha virt. eigenvalues -- 1.98130 1.98609 2.01601 2.03663 2.07717 Alpha virt. eigenvalues -- 2.08822 2.14185 2.16957 2.19828 2.20938 Alpha virt. eigenvalues -- 2.23537 2.26529 2.29319 2.30744 2.38126 Alpha virt. eigenvalues -- 2.40294 2.42836 2.45415 2.47259 2.49435 Alpha virt. eigenvalues -- 2.49995 2.51885 2.53952 2.55282 2.57015 Alpha virt. eigenvalues -- 2.58082 2.59690 2.61371 2.61900 2.63682 Alpha virt. eigenvalues -- 2.65161 2.67604 2.71029 2.71479 2.72805 Alpha virt. eigenvalues -- 2.74167 2.75611 2.78000 2.79285 2.80041 Alpha virt. eigenvalues -- 2.81579 2.83598 2.84891 2.86430 2.87008 Alpha virt. eigenvalues -- 2.89834 2.90763 2.92800 2.94163 2.95188 Alpha virt. eigenvalues -- 2.96152 2.96727 2.99219 2.99885 3.01003 Alpha virt. eigenvalues -- 3.02278 3.03375 3.04622 3.04990 3.06173 Alpha virt. eigenvalues -- 3.07488 3.08582 3.12492 3.12834 3.14751 Alpha virt. eigenvalues -- 3.15741 3.16699 3.17527 3.19571 3.20748 Alpha virt. eigenvalues -- 3.21003 3.22963 3.23723 3.25544 3.25904 Alpha virt. eigenvalues -- 3.27891 3.29256 3.30040 3.30695 3.31492 Alpha virt. eigenvalues -- 3.33886 3.34049 3.34849 3.34994 3.36650 Alpha virt. eigenvalues -- 3.38562 3.40005 3.40675 3.41841 3.42213 Alpha virt. eigenvalues -- 3.42982 3.44321 3.46554 3.47083 3.50221 Alpha virt. eigenvalues -- 3.51007 3.51582 3.52474 3.54269 3.54537 Alpha virt. eigenvalues -- 3.56367 3.57606 3.59098 3.61788 3.62045 Alpha virt. eigenvalues -- 3.63385 3.64639 3.66611 3.67387 3.68430 Alpha virt. eigenvalues -- 3.70094 3.70453 3.73114 3.73713 3.74305 Alpha virt. eigenvalues -- 3.75921 3.76537 3.79704 3.80948 3.81792 Alpha virt. eigenvalues -- 3.85475 3.85947 3.88198 3.88983 3.90188 Alpha virt. eigenvalues -- 3.91189 3.92952 3.95740 3.96146 3.97615 Alpha virt. eigenvalues -- 3.99109 4.00125 4.01044 4.02130 4.02780 Alpha virt. eigenvalues -- 4.03705 4.04137 4.06164 4.06684 4.07703 Alpha virt. eigenvalues -- 4.08082 4.09719 4.10471 4.11113 4.11744 Alpha virt. eigenvalues -- 4.13133 4.13663 4.13817 4.15437 4.17021 Alpha virt. eigenvalues -- 4.18046 4.18669 4.19531 4.19878 4.20839 Alpha virt. eigenvalues -- 4.24199 4.25021 4.27899 4.30142 4.31920 Alpha virt. eigenvalues -- 4.32679 4.34899 4.36345 4.37805 4.40329 Alpha virt. eigenvalues -- 4.42828 4.46649 4.47756 4.49722 4.53488 Alpha virt. eigenvalues -- 4.54263 4.55641 4.58047 4.58917 4.59638 Alpha virt. eigenvalues -- 4.62745 4.64065 4.64887 4.66608 4.67453 Alpha virt. eigenvalues -- 4.68920 4.70077 4.72451 4.72830 4.74777 Alpha virt. eigenvalues -- 4.77592 4.78648 4.80868 4.82338 4.82989 Alpha virt. eigenvalues -- 4.85103 4.86938 4.91634 4.96417 4.99943 Alpha virt. eigenvalues -- 5.05404 5.06264 5.08608 5.12403 5.13543 Alpha virt. eigenvalues -- 5.15515 5.16112 5.17985 5.20390 5.22219 Alpha virt. eigenvalues -- 5.23419 5.24214 5.26956 5.28599 5.29427 Alpha virt. eigenvalues -- 5.30447 5.32936 5.34729 5.35004 5.37301 Alpha virt. eigenvalues -- 5.39351 5.41120 5.42143 5.43352 5.44157 Alpha virt. eigenvalues -- 5.46575 5.48730 5.49874 5.55871 5.57950 Alpha virt. eigenvalues -- 5.58872 5.59743 5.62427 5.64364 5.65434 Alpha virt. eigenvalues -- 5.67954 5.69802 5.71428 5.74545 5.78981 Alpha virt. eigenvalues -- 5.87999 6.02881 6.12512 6.14713 6.39376 Alpha virt. eigenvalues -- 6.42484 6.43770 6.53448 6.54538 6.57753 Alpha virt. eigenvalues -- 6.60593 6.71340 6.75609 6.79034 6.83367 Alpha virt. eigenvalues -- 6.90494 7.02273 7.37836 7.39328 7.40209 Alpha virt. eigenvalues -- 7.44123 7.67390 22.89184 23.14808 23.58732 Alpha virt. eigenvalues -- 23.64449 23.74764 23.78571 43.73112 44.15754 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111093 0.182858 0.321070 -0.038832 -0.043739 -0.014214 2 C 0.182858 4.995566 -0.035963 0.010356 -0.004651 -0.011953 3 C 0.321070 -0.035963 4.877188 0.417888 0.415416 0.400902 4 H -0.038832 0.010356 0.417888 0.555099 -0.021594 -0.021247 5 H -0.043739 -0.004651 0.415416 -0.021594 0.549587 -0.017792 6 H -0.014214 -0.011953 0.400902 -0.021247 -0.017792 0.559793 7 C 0.308699 -0.042208 -0.065171 -0.012115 -0.003836 0.009079 8 H -0.001190 -0.023326 0.008568 0.000025 -0.000065 -0.000369 9 H -0.062106 0.004179 -0.004975 -0.000348 0.002481 0.000061 10 H -0.045356 0.014176 -0.009758 0.003063 0.000016 0.000077 11 C 0.240425 0.015842 -0.023704 -0.005297 0.005677 -0.006253 12 H -0.027213 0.003854 -0.008102 0.001443 0.000056 0.000085 13 H -0.040557 0.012659 0.001860 0.000124 -0.000288 0.000541 14 H -0.019511 -0.007179 0.003870 0.000357 -0.000226 -0.000107 15 C -0.055895 0.328455 -0.013361 0.000121 -0.000019 -0.001345 16 H 0.004106 -0.037950 0.000860 0.000029 0.000272 -0.000496 17 H 0.004020 -0.020042 0.000907 0.000019 -0.000078 0.000135 18 H 0.016695 -0.046533 -0.009315 0.000395 0.000058 0.000167 19 O -0.038391 0.048848 -0.009090 0.000208 0.010841 0.000024 20 H 0.001861 -0.003652 0.000336 -0.000017 -0.000942 0.000009 21 H -0.000717 -0.004295 0.000874 -0.000041 -0.000605 -0.000010 22 O -0.071560 0.395341 0.001103 -0.000153 0.000078 -0.000019 23 H 0.011907 -0.032877 -0.000390 0.000030 -0.000034 -0.000006 7 8 9 10 11 12 1 C 0.308699 -0.001190 -0.062106 -0.045356 0.240425 -0.027213 2 C -0.042208 -0.023326 0.004179 0.014176 0.015842 0.003854 3 C -0.065171 0.008568 -0.004975 -0.009758 -0.023704 -0.008102 4 H -0.012115 0.000025 -0.000348 0.003063 -0.005297 0.001443 5 H -0.003836 -0.000065 0.002481 0.000016 0.005677 0.000056 6 H 0.009079 -0.000369 0.000061 0.000077 -0.006253 0.000085 7 C 4.897271 0.396388 0.413514 0.418273 -0.015579 0.001335 8 H 0.396388 0.550241 -0.020278 -0.019395 -0.006055 0.000055 9 H 0.413514 -0.020278 0.560527 -0.018773 0.004858 -0.000235 10 H 0.418273 -0.019395 -0.018773 0.549961 -0.005023 0.000595 11 C -0.015579 -0.006055 0.004858 -0.005023 4.905899 0.396272 12 H 0.001335 0.000055 -0.000235 0.000595 0.396272 0.526223 13 H 0.002907 0.000210 -0.000276 0.000167 0.391461 -0.015140 14 H -0.009236 0.001482 0.000175 0.000294 0.409121 -0.011525 15 C 0.004424 -0.000641 0.001912 -0.000023 -0.007957 -0.001575 16 H -0.000168 0.000009 -0.000224 -0.000037 0.003081 -0.000147 17 H -0.000562 -0.000006 -0.000032 0.000019 -0.006298 0.000534 18 H 0.000659 -0.000041 -0.000070 -0.000039 0.000507 -0.000610 19 O -0.006823 -0.000752 0.020193 0.000553 -0.000142 -0.000015 20 H -0.000422 0.000013 0.000338 0.000014 -0.000023 0.000001 21 H -0.000009 0.000095 -0.000219 -0.000003 0.000110 -0.000004 22 O -0.001476 0.008934 0.000353 0.000104 -0.015132 0.001189 23 H -0.000520 -0.000292 -0.000146 0.000029 -0.002412 0.000162 13 14 15 16 17 18 1 C -0.040557 -0.019511 -0.055895 0.004106 0.004020 0.016695 2 C 0.012659 -0.007179 0.328455 -0.037950 -0.020042 -0.046533 3 C 0.001860 0.003870 -0.013361 0.000860 0.000907 -0.009315 4 H 0.000124 0.000357 0.000121 0.000029 0.000019 0.000395 5 H -0.000288 -0.000226 -0.000019 0.000272 -0.000078 0.000058 6 H 0.000541 -0.000107 -0.001345 -0.000496 0.000135 0.000167 7 C 0.002907 -0.009236 0.004424 -0.000168 -0.000562 0.000659 8 H 0.000210 0.001482 -0.000641 0.000009 -0.000006 -0.000041 9 H -0.000276 0.000175 0.001912 -0.000224 -0.000032 -0.000070 10 H 0.000167 0.000294 -0.000023 -0.000037 0.000019 -0.000039 11 C 0.391461 0.409121 -0.007957 0.003081 -0.006298 0.000507 12 H -0.015140 -0.011525 -0.001575 -0.000147 0.000534 -0.000610 13 H 0.539899 -0.015073 -0.010513 0.000804 -0.001835 -0.001193 14 H -0.015073 0.502570 0.001244 -0.000104 0.000257 -0.000008 15 C -0.010513 0.001244 4.851434 0.382758 0.398923 0.413965 16 H 0.000804 -0.000104 0.382758 0.504475 -0.010397 -0.011102 17 H -0.001835 0.000257 0.398923 -0.010397 0.523178 -0.016701 18 H -0.001193 -0.000008 0.413965 -0.011102 -0.016701 0.527701 19 O -0.000025 -0.000009 -0.018779 0.019923 0.000508 -0.000028 20 H 0.000001 0.000001 0.001255 -0.000801 -0.000017 -0.000009 21 H 0.000012 -0.000004 0.001139 -0.001546 -0.000110 0.000031 22 O -0.003405 0.003431 -0.045110 -0.000460 -0.004305 0.003214 23 H 0.000101 0.000146 -0.008611 -0.000103 0.005330 0.000502 19 20 21 22 23 1 C -0.038391 0.001861 -0.000717 -0.071560 0.011907 2 C 0.048848 -0.003652 -0.004295 0.395341 -0.032877 3 C -0.009090 0.000336 0.000874 0.001103 -0.000390 4 H 0.000208 -0.000017 -0.000041 -0.000153 0.000030 5 H 0.010841 -0.000942 -0.000605 0.000078 -0.000034 6 H 0.000024 0.000009 -0.000010 -0.000019 -0.000006 7 C -0.006823 -0.000422 -0.000009 -0.001476 -0.000520 8 H -0.000752 0.000013 0.000095 0.008934 -0.000292 9 H 0.020193 0.000338 -0.000219 0.000353 -0.000146 10 H 0.000553 0.000014 -0.000003 0.000104 0.000029 11 C -0.000142 -0.000023 0.000110 -0.015132 -0.002412 12 H -0.000015 0.000001 -0.000004 0.001189 0.000162 13 H -0.000025 0.000001 0.000012 -0.003405 0.000101 14 H -0.000009 0.000001 -0.000004 0.003431 0.000146 15 C -0.018779 0.001255 0.001139 -0.045110 -0.008611 16 H 0.019923 -0.000801 -0.001546 -0.000460 -0.000103 17 H 0.000508 -0.000017 -0.000110 -0.004305 0.005330 18 H -0.000028 -0.000009 0.000031 0.003214 0.000502 19 O 7.766546 0.312601 0.303623 -0.006335 -0.000057 20 H 0.312601 0.486480 -0.010830 0.000204 0.000016 21 H 0.303623 -0.010830 0.479991 0.004766 -0.000102 22 O -0.006335 0.000204 0.004766 7.598928 0.322991 23 H -0.000057 0.000016 -0.000102 0.322991 0.443334 Mulliken charges: 1 1 C 0.256546 2 C 0.258492 3 C -0.271014 4 H 0.110486 5 H 0.109385 6 H 0.102941 7 C -0.294425 8 H 0.106390 9 H 0.099089 10 H 0.111066 11 C -0.279378 12 H 0.132762 13 H 0.137560 14 H 0.140034 15 C -0.221801 16 H 0.147218 17 H 0.126551 18 H 0.121757 19 O -0.403422 20 H 0.213585 21 H 0.227856 22 O -0.192680 23 H 0.261002 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256546 2 C 0.258492 3 C 0.051798 7 C 0.022121 11 C 0.130978 15 C 0.173725 19 O 0.038019 22 O 0.068322 Electronic spatial extent (au): = 1108.0933 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4034 Y= -3.8608 Z= -1.1591 Tot= 4.0512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1378 YY= -34.5245 ZZ= -44.1860 XY= -1.8635 XZ= 2.5743 YZ= 3.5065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1449 YY= 2.7582 ZZ= -6.9032 XY= -1.8635 XZ= 2.5743 YZ= 3.5065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.9293 YYY= -19.1068 ZZZ= 11.3949 XYY= 6.7914 XXY= 3.1055 XXZ= -4.6702 XZZ= 1.8031 YZZ= -4.6663 YYZ= -5.5077 XYZ= -2.9231 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.5527 YYYY= -405.2700 ZZZZ= -325.8657 XXXY= -25.9445 XXXZ= 18.0235 YYYX= -26.7622 YYYZ= 35.0701 ZZZX= 1.2208 ZZZY= 15.0206 XXYY= -165.8982 XXZZ= -134.6134 YYZZ= -114.8945 XXYZ= 15.7772 YYXZ= 0.2050 ZZXY= -3.9997 N-N= 4.360939077910D+02 E-N=-1.765089081186D+03 KE= 3.860739068870D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.097 3.457 117.903 1.013 3.740 111.081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32165. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005086580 -0.000905123 -0.000551304 2 6 -0.003270580 -0.002241257 -0.000032217 3 6 0.001514383 -0.001421159 -0.000735872 4 1 0.001037570 -0.001216576 -0.000319884 5 1 0.001387558 -0.002249140 -0.002503582 6 1 0.001045196 -0.000268489 0.000326669 7 6 0.001810032 -0.001189084 0.000158223 8 1 0.001197946 0.000036126 -0.000662193 9 1 0.001975432 -0.002193374 0.001861348 10 1 0.001373576 -0.000942953 -0.000223482 11 6 -0.000795647 0.007097713 0.000617536 12 1 0.003557819 0.005516118 -0.000631331 13 1 -0.004805405 0.006599348 0.001327056 14 1 0.002771182 0.004694985 0.000652459 15 6 -0.002108376 -0.001771593 -0.000081805 16 1 -0.001538216 -0.002508261 0.002088856 17 1 -0.001962591 -0.001790940 -0.000077430 18 1 -0.001242702 -0.000023725 -0.001509804 19 8 0.000111682 -0.001297791 -0.000287124 20 1 0.001042185 0.000282777 0.000608744 21 1 -0.001290057 -0.000146023 -0.000726316 22 8 -0.001975466 -0.001634896 0.000636382 23 1 -0.004922101 -0.002426683 0.000065072 ------------------------------------------------------------------- Cartesian Forces: Max 0.007097713 RMS 0.002264748 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 11 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.09963 # OF POINTS ALONG THE PATH = 11 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.329884 0.596019 -0.079919 2 6 0 0.131653 -0.831107 -0.188149 3 6 0 -0.005354 1.269066 1.251811 4 1 0 0.432255 2.266843 1.258021 5 1 0 -1.084741 1.383234 1.359727 6 1 0 0.367144 0.733358 2.119598 7 6 0 -0.175671 1.448524 -1.244809 8 1 0 0.040590 1.007007 -2.212473 9 1 0 -1.255758 1.581521 -1.164071 10 1 0 0.283399 2.434540 -1.194453 11 6 0 1.943101 0.240169 -0.219376 12 1 0 2.438159 0.732071 0.605300 13 1 0 2.237959 -0.816268 -0.158507 14 1 0 2.235980 0.567103 -1.208610 15 6 0 0.200427 -1.750258 0.963413 16 1 0 -0.837377 -1.990414 1.196628 17 1 0 0.739374 -2.661043 0.710781 18 1 0 0.654921 -1.289546 1.834205 19 8 0 -2.670103 -0.468864 -0.015048 20 1 0 -3.511630 -0.014870 0.098211 21 1 0 -2.737724 -0.890363 -0.877120 22 8 0 0.017807 -1.300677 -1.390170 23 1 0 0.225705 -2.246046 -1.444992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.444886 0.000000 3 C 1.529341 2.550094 0.000000 4 H 2.142946 3.432063 1.089541 0.000000 5 H 2.166438 2.962910 1.090760 1.758518 0.000000 6 H 2.204116 2.797982 1.085722 1.760151 1.762871 7 C 1.529483 2.531342 2.508850 2.702476 2.759399 8 H 2.190979 2.735844 3.474486 3.712804 3.764111 9 H 2.158902 2.949255 2.738179 3.030772 2.537345 10 H 2.150466 3.420544 2.725053 2.462703 3.082351 11 C 1.657875 2.104745 2.649434 2.927928 3.601110 12 H 2.221004 2.897077 2.584008 2.608681 3.661147 13 H 2.375180 2.106567 3.371953 3.843526 4.264174 14 H 2.215397 2.724798 3.401471 3.496685 4.276636 15 C 2.571054 1.475013 3.040039 4.034556 3.409911 16 H 3.111544 2.049542 3.364448 4.442968 3.386634 17 H 3.376587 2.127455 4.036470 4.967680 4.483826 18 H 2.706451 2.138666 2.705853 3.609636 3.224176 19 O 3.184039 2.830375 3.424356 4.327750 2.798865 20 H 3.893860 3.744564 3.908101 4.701659 3.071792 21 H 3.500725 2.951529 4.081829 4.957372 3.592364 22 O 2.326285 1.295497 3.685671 4.462272 3.997614 23 H 3.154617 1.894876 4.436457 5.264514 4.770261 6 7 8 9 10 6 H 0.000000 7 C 3.482147 0.000000 8 H 4.352972 1.085393 0.000000 9 H 3.759744 1.091235 1.763443 0.000000 10 H 3.726119 1.088810 1.770076 1.759991 0.000000 11 C 2.863159 2.645908 2.860075 3.595049 2.919015 12 H 2.565581 3.281511 3.709956 4.182973 3.283367 13 H 3.330323 3.483525 3.517320 4.355067 3.932078 14 H 3.820623 2.567932 2.453772 3.636380 2.701868 15 C 2.744615 3.905112 4.208838 4.212768 4.709119 16 H 3.117961 4.269047 4.623563 4.301937 5.153020 17 H 3.693952 4.642217 4.742184 5.049254 5.459193 18 H 2.063107 4.203242 4.693311 4.569834 4.814521 19 O 3.902169 3.378000 3.788764 2.743120 4.306266 20 H 4.437425 3.882505 4.359101 3.038219 4.698173 21 H 4.610531 3.488510 3.619698 2.896338 4.503650 22 O 4.071585 2.759831 2.449920 3.159138 3.749758 23 H 4.647920 3.721696 3.347484 4.113869 4.687641 11 12 13 14 15 11 C 0.000000 12 H 1.080342 0.000000 13 H 1.098501 1.738055 0.000000 14 H 1.082242 1.832583 1.736789 0.000000 15 C 2.897880 3.361198 2.506508 3.772443 0.000000 16 H 3.835574 4.300085 3.559874 4.666004 1.090459 17 H 3.275848 3.796079 2.530734 4.042872 1.088033 18 H 2.866467 2.962614 2.588610 3.899438 1.084942 19 O 4.671845 5.284072 4.922433 5.154364 3.292309 20 H 5.469918 6.017894 5.810845 5.922963 4.188020 21 H 4.860130 5.623133 5.027855 5.193441 3.572074 22 O 2.729784 3.737923 2.584709 2.905487 2.403087 23 H 3.260806 4.238849 2.783609 3.465673 2.459037 16 17 18 19 20 16 H 0.000000 17 H 1.780993 0.000000 18 H 1.767675 1.774885 0.000000 19 O 2.672481 4.117889 3.892177 0.000000 20 H 3.501560 5.044652 4.690270 0.962863 0.000000 21 H 3.020242 4.212713 4.361270 0.961978 1.522067 22 O 2.810445 2.604851 3.286736 3.131730 4.040483 23 H 2.858960 2.254648 3.442711 3.686302 4.618149 21 22 23 21 H 0.000000 22 O 2.832760 0.000000 23 H 3.307910 0.969511 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9588831 1.6191399 1.3973476 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1677247935 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.1333930038 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32161. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.31D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000113 -0.001733 -0.000093 Rot= 1.000000 0.000051 0.000017 -0.000024 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 2.30D-15 for 1555 816. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 2.05D-15 for 1542 867. Error on total polarization charges = 0.00904 SCF Done: E(RB3LYP) = -388.131305012 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26394016D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24674 -19.14605 -10.35544 -10.25069 -10.21994 Alpha occ. eigenvalues -- -10.21582 -10.18801 -10.18468 -1.17119 -1.03131 Alpha occ. eigenvalues -- -0.89208 -0.80001 -0.74045 -0.72485 -0.70437 Alpha occ. eigenvalues -- -0.62464 -0.55963 -0.55217 -0.52809 -0.51864 Alpha occ. eigenvalues -- -0.48138 -0.47359 -0.44461 -0.43844 -0.43576 Alpha occ. eigenvalues -- -0.41395 -0.41224 -0.41020 -0.39971 -0.39516 Alpha occ. eigenvalues -- -0.37376 -0.35687 -0.33649 Alpha virt. eigenvalues -- -0.09039 -0.00398 0.02407 0.04100 0.04947 Alpha virt. eigenvalues -- 0.06127 0.06985 0.07905 0.08639 0.08758 Alpha virt. eigenvalues -- 0.09824 0.10884 0.11103 0.12167 0.12640 Alpha virt. eigenvalues -- 0.13559 0.14706 0.14856 0.15757 0.17351 Alpha virt. eigenvalues -- 0.18359 0.20350 0.21223 0.21911 0.22268 Alpha virt. eigenvalues -- 0.23749 0.24860 0.26136 0.27344 0.29238 Alpha virt. eigenvalues -- 0.30184 0.31054 0.31910 0.33260 0.35527 Alpha virt. eigenvalues -- 0.35702 0.36990 0.38104 0.38735 0.38924 Alpha virt. eigenvalues -- 0.40791 0.40968 0.41161 0.42009 0.42469 Alpha virt. eigenvalues -- 0.43168 0.43959 0.44147 0.45095 0.45150 Alpha virt. eigenvalues -- 0.45897 0.47314 0.47499 0.48820 0.49339 Alpha virt. eigenvalues -- 0.50633 0.50946 0.52353 0.52782 0.54010 Alpha virt. eigenvalues -- 0.54260 0.56273 0.59033 0.59603 0.61657 Alpha virt. eigenvalues -- 0.63400 0.64777 0.66944 0.69443 0.71301 Alpha virt. eigenvalues -- 0.72092 0.72581 0.73599 0.78250 0.79083 Alpha virt. eigenvalues -- 0.79923 0.81435 0.81722 0.82927 0.84835 Alpha virt. eigenvalues -- 0.85630 0.86790 0.89519 0.90777 0.92084 Alpha virt. eigenvalues -- 0.92364 0.92619 0.93800 0.94771 0.95584 Alpha virt. eigenvalues -- 0.97920 0.98673 0.99234 1.01343 1.02538 Alpha virt. eigenvalues -- 1.03412 1.04283 1.05352 1.07419 1.08679 Alpha virt. eigenvalues -- 1.09814 1.10661 1.11773 1.14693 1.15540 Alpha virt. eigenvalues -- 1.17031 1.18069 1.19829 1.21147 1.21583 Alpha virt. eigenvalues -- 1.22610 1.22763 1.24856 1.26486 1.27308 Alpha virt. eigenvalues -- 1.28553 1.29217 1.30451 1.32142 1.33120 Alpha virt. eigenvalues -- 1.34896 1.36775 1.38711 1.40156 1.40629 Alpha virt. eigenvalues -- 1.41236 1.43010 1.43161 1.46426 1.46879 Alpha virt. eigenvalues -- 1.48021 1.48498 1.49736 1.50669 1.51210 Alpha virt. eigenvalues -- 1.52763 1.54127 1.55118 1.56276 1.57722 Alpha virt. eigenvalues -- 1.58846 1.60861 1.61140 1.62216 1.65797 Alpha virt. eigenvalues -- 1.66297 1.66775 1.69021 1.69959 1.71603 Alpha virt. eigenvalues -- 1.77075 1.78070 1.80052 1.81790 1.85887 Alpha virt. eigenvalues -- 1.89379 1.91345 1.92921 1.93680 1.95055 Alpha virt. eigenvalues -- 1.98081 1.99004 2.01695 2.03633 2.07588 Alpha virt. eigenvalues -- 2.08876 2.14043 2.16861 2.19789 2.20900 Alpha virt. eigenvalues -- 2.23345 2.26261 2.29526 2.30758 2.38162 Alpha virt. eigenvalues -- 2.40571 2.42940 2.45036 2.47148 2.49648 Alpha virt. eigenvalues -- 2.50204 2.51565 2.53785 2.55181 2.57074 Alpha virt. eigenvalues -- 2.58065 2.59877 2.61336 2.62070 2.63646 Alpha virt. eigenvalues -- 2.65162 2.67554 2.71215 2.71284 2.72702 Alpha virt. eigenvalues -- 2.74268 2.75464 2.78067 2.79108 2.79991 Alpha virt. eigenvalues -- 2.81552 2.83455 2.84784 2.85871 2.87064 Alpha virt. eigenvalues -- 2.89808 2.90563 2.92539 2.94432 2.95104 Alpha virt. eigenvalues -- 2.96181 2.96650 2.99502 2.99897 3.00998 Alpha virt. eigenvalues -- 3.02206 3.03311 3.04748 3.04818 3.06349 Alpha virt. eigenvalues -- 3.07405 3.08807 3.12265 3.13078 3.14761 Alpha virt. eigenvalues -- 3.15655 3.16468 3.17620 3.19892 3.20682 Alpha virt. eigenvalues -- 3.21179 3.23225 3.24268 3.25628 3.26078 Alpha virt. eigenvalues -- 3.27756 3.29331 3.30042 3.30709 3.32033 Alpha virt. eigenvalues -- 3.33788 3.34056 3.34691 3.34980 3.36591 Alpha virt. eigenvalues -- 3.38547 3.39883 3.40733 3.41687 3.42187 Alpha virt. eigenvalues -- 3.43384 3.44713 3.46491 3.47168 3.50302 Alpha virt. eigenvalues -- 3.51072 3.51287 3.52396 3.54575 3.54768 Alpha virt. eigenvalues -- 3.56259 3.57582 3.59270 3.61856 3.62110 Alpha virt. eigenvalues -- 3.63580 3.64814 3.66954 3.67275 3.68178 Alpha virt. eigenvalues -- 3.70011 3.70564 3.73292 3.73587 3.74079 Alpha virt. eigenvalues -- 3.75906 3.76611 3.79803 3.80946 3.81984 Alpha virt. eigenvalues -- 3.85627 3.85936 3.88056 3.88740 3.89870 Alpha virt. eigenvalues -- 3.91108 3.93078 3.95669 3.96332 3.97471 Alpha virt. eigenvalues -- 3.99024 3.99985 4.00680 4.02193 4.02900 Alpha virt. eigenvalues -- 4.03913 4.04315 4.06334 4.06839 4.07902 Alpha virt. eigenvalues -- 4.08374 4.09854 4.10537 4.11152 4.11958 Alpha virt. eigenvalues -- 4.13141 4.13907 4.14040 4.15615 4.17089 Alpha virt. eigenvalues -- 4.18123 4.18837 4.19576 4.20148 4.20961 Alpha virt. eigenvalues -- 4.23961 4.25007 4.28086 4.30085 4.31860 Alpha virt. eigenvalues -- 4.32838 4.34897 4.36791 4.38570 4.40674 Alpha virt. eigenvalues -- 4.42809 4.47193 4.48005 4.49897 4.53792 Alpha virt. eigenvalues -- 4.55050 4.55811 4.58202 4.59645 4.59967 Alpha virt. eigenvalues -- 4.62910 4.64196 4.64858 4.66673 4.67635 Alpha virt. eigenvalues -- 4.69068 4.70299 4.72320 4.72657 4.74691 Alpha virt. eigenvalues -- 4.77826 4.78087 4.80843 4.82480 4.83644 Alpha virt. eigenvalues -- 4.84926 4.86424 4.91505 4.96063 4.99150 Alpha virt. eigenvalues -- 5.05439 5.06470 5.08048 5.12094 5.13340 Alpha virt. eigenvalues -- 5.15681 5.16466 5.18224 5.20212 5.22290 Alpha virt. eigenvalues -- 5.23304 5.24374 5.26819 5.28389 5.29582 Alpha virt. eigenvalues -- 5.30457 5.32749 5.34581 5.35068 5.37473 Alpha virt. eigenvalues -- 5.39682 5.41300 5.42533 5.43286 5.44329 Alpha virt. eigenvalues -- 5.46909 5.48744 5.49990 5.55918 5.58089 Alpha virt. eigenvalues -- 5.58982 5.59809 5.62460 5.64034 5.65478 Alpha virt. eigenvalues -- 5.68007 5.69880 5.71320 5.74733 5.78748 Alpha virt. eigenvalues -- 5.87732 6.02932 6.12415 6.14284 6.39321 Alpha virt. eigenvalues -- 6.42366 6.43425 6.53392 6.54351 6.57411 Alpha virt. eigenvalues -- 6.60485 6.71219 6.75572 6.79047 6.82983 Alpha virt. eigenvalues -- 6.90433 7.02146 7.37723 7.39116 7.40107 Alpha virt. eigenvalues -- 7.43810 7.67316 22.88760 23.14187 23.58498 Alpha virt. eigenvalues -- 23.64761 23.74329 23.78336 43.73084 44.14914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.096753 0.189454 0.320341 -0.038742 -0.043382 -0.014322 2 C 0.189454 4.980532 -0.033531 0.010183 -0.004607 -0.011951 3 C 0.320341 -0.033531 4.880688 0.417381 0.416143 0.400848 4 H -0.038742 0.010183 0.417381 0.556157 -0.021469 -0.021282 5 H -0.043382 -0.004607 0.416143 -0.021469 0.549622 -0.017923 6 H -0.014322 -0.011951 0.400848 -0.021282 -0.017923 0.560090 7 C 0.310252 -0.041861 -0.065361 -0.012083 -0.004200 0.009165 8 H -0.001907 -0.022777 0.008611 0.000022 -0.000058 -0.000371 9 H -0.061478 0.003971 -0.005255 -0.000345 0.002562 0.000065 10 H -0.045278 0.013938 -0.009626 0.003011 0.000026 0.000074 11 C 0.247260 0.011753 -0.024946 -0.005236 0.005739 -0.006350 12 H -0.028227 0.003954 -0.008134 0.001434 0.000076 0.000122 13 H -0.042922 0.012692 0.001828 0.000109 -0.000300 0.000591 14 H -0.021394 -0.006334 0.004110 0.000360 -0.000234 -0.000123 15 C -0.054499 0.328377 -0.013626 0.000144 -0.000088 -0.001302 16 H 0.004240 -0.036620 0.000762 0.000034 0.000237 -0.000481 17 H 0.003721 -0.020203 0.000938 0.000017 -0.000075 0.000130 18 H 0.016643 -0.046437 -0.009340 0.000391 0.000061 0.000202 19 O -0.037430 0.048978 -0.009048 0.000208 0.010778 0.000031 20 H 0.001831 -0.003681 0.000330 -0.000017 -0.000930 0.000009 21 H -0.000650 -0.004248 0.000867 -0.000040 -0.000613 -0.000010 22 O -0.071088 0.398394 0.001148 -0.000156 0.000076 -0.000022 23 H 0.011882 -0.032694 -0.000397 0.000030 -0.000033 -0.000006 7 8 9 10 11 12 1 C 0.310252 -0.001907 -0.061478 -0.045278 0.247260 -0.028227 2 C -0.041861 -0.022777 0.003971 0.013938 0.011753 0.003954 3 C -0.065361 0.008611 -0.005255 -0.009626 -0.024946 -0.008134 4 H -0.012083 0.000022 -0.000345 0.003011 -0.005236 0.001434 5 H -0.004200 -0.000058 0.002562 0.000026 0.005739 0.000076 6 H 0.009165 -0.000371 0.000065 0.000074 -0.006350 0.000122 7 C 4.901003 0.396480 0.413740 0.417968 -0.017539 0.001466 8 H 0.396480 0.550869 -0.020396 -0.019447 -0.006132 0.000038 9 H 0.413740 -0.020396 0.560904 -0.018651 0.004907 -0.000239 10 H 0.417968 -0.019447 -0.018651 0.550757 -0.004978 0.000599 11 C -0.017539 -0.006132 0.004907 -0.004978 4.899228 0.397763 12 H 0.001466 0.000038 -0.000239 0.000599 0.397763 0.529473 13 H 0.003213 0.000226 -0.000293 0.000149 0.393498 -0.015458 14 H -0.009587 0.001568 0.000190 0.000274 0.409947 -0.012361 15 C 0.004301 -0.000661 0.001949 -0.000027 -0.007378 -0.001556 16 H -0.000178 0.000009 -0.000232 -0.000034 0.002851 -0.000130 17 H -0.000538 -0.000006 -0.000031 0.000019 -0.005772 0.000489 18 H 0.000669 -0.000040 -0.000070 -0.000040 0.000304 -0.000554 19 O -0.007125 -0.000723 0.020230 0.000545 -0.000175 -0.000013 20 H -0.000433 0.000011 0.000361 0.000014 -0.000022 0.000001 21 H -0.000016 0.000092 -0.000230 -0.000001 0.000102 -0.000004 22 O -0.001342 0.008747 0.000316 0.000093 -0.013408 0.001077 23 H -0.000505 -0.000284 -0.000146 0.000028 -0.002331 0.000155 13 14 15 16 17 18 1 C -0.042922 -0.021394 -0.054499 0.004240 0.003721 0.016643 2 C 0.012692 -0.006334 0.328377 -0.036620 -0.020203 -0.046437 3 C 0.001828 0.004110 -0.013626 0.000762 0.000938 -0.009340 4 H 0.000109 0.000360 0.000144 0.000034 0.000017 0.000391 5 H -0.000300 -0.000234 -0.000088 0.000237 -0.000075 0.000061 6 H 0.000591 -0.000123 -0.001302 -0.000481 0.000130 0.000202 7 C 0.003213 -0.009587 0.004301 -0.000178 -0.000538 0.000669 8 H 0.000226 0.001568 -0.000661 0.000009 -0.000006 -0.000040 9 H -0.000293 0.000190 0.001949 -0.000232 -0.000031 -0.000070 10 H 0.000149 0.000274 -0.000027 -0.000034 0.000019 -0.000040 11 C 0.393498 0.409947 -0.007378 0.002851 -0.005772 0.000304 12 H -0.015458 -0.012361 -0.001556 -0.000130 0.000489 -0.000554 13 H 0.545141 -0.015353 -0.010015 0.000821 -0.002070 -0.001137 14 H -0.015353 0.507169 0.001118 -0.000096 0.000250 -0.000011 15 C -0.010015 0.001118 4.850059 0.381757 0.399192 0.414084 16 H 0.000821 -0.000096 0.381757 0.502675 -0.010040 -0.010968 17 H -0.002070 0.000250 0.399192 -0.010040 0.521275 -0.016640 18 H -0.001137 -0.000011 0.414084 -0.010968 -0.016640 0.526940 19 O -0.000026 -0.000009 -0.018648 0.019645 0.000510 -0.000029 20 H 0.000001 0.000001 0.001256 -0.000783 -0.000017 -0.000009 21 H 0.000012 -0.000004 0.001093 -0.001526 -0.000107 0.000031 22 O -0.003333 0.003208 -0.045560 -0.000554 -0.004333 0.003205 23 H -0.000038 0.000150 -0.008477 -0.000054 0.005268 0.000489 19 20 21 22 23 1 C -0.037430 0.001831 -0.000650 -0.071088 0.011882 2 C 0.048978 -0.003681 -0.004248 0.398394 -0.032694 3 C -0.009048 0.000330 0.000867 0.001148 -0.000397 4 H 0.000208 -0.000017 -0.000040 -0.000156 0.000030 5 H 0.010778 -0.000930 -0.000613 0.000076 -0.000033 6 H 0.000031 0.000009 -0.000010 -0.000022 -0.000006 7 C -0.007125 -0.000433 -0.000016 -0.001342 -0.000505 8 H -0.000723 0.000011 0.000092 0.008747 -0.000284 9 H 0.020230 0.000361 -0.000230 0.000316 -0.000146 10 H 0.000545 0.000014 -0.000001 0.000093 0.000028 11 C -0.000175 -0.000022 0.000102 -0.013408 -0.002331 12 H -0.000013 0.000001 -0.000004 0.001077 0.000155 13 H -0.000026 0.000001 0.000012 -0.003333 -0.000038 14 H -0.000009 0.000001 -0.000004 0.003208 0.000150 15 C -0.018648 0.001256 0.001093 -0.045560 -0.008477 16 H 0.019645 -0.000783 -0.001526 -0.000554 -0.000054 17 H 0.000510 -0.000017 -0.000107 -0.004333 0.005268 18 H -0.000029 -0.000009 0.000031 0.003205 0.000489 19 O 7.765677 0.312953 0.303533 -0.006492 -0.000054 20 H 0.312953 0.485492 -0.010777 0.000215 0.000016 21 H 0.303533 -0.010777 0.479919 0.004641 -0.000098 22 O -0.006492 0.000215 0.004641 7.588376 0.322545 23 H -0.000054 0.000016 -0.000098 0.322545 0.441541 Mulliken charges: 1 1 C 0.258942 2 C 0.262717 3 C -0.274729 4 H 0.109888 5 H 0.108592 6 H 0.102815 7 C -0.297489 8 H 0.106129 9 H 0.098171 10 H 0.110586 11 C -0.279085 12 H 0.130031 13 H 0.132662 14 H 0.137159 15 C -0.221495 16 H 0.148666 17 H 0.128025 18 H 0.122258 19 O -0.403318 20 H 0.214178 21 H 0.228034 22 O -0.185753 23 H 0.263015 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258942 2 C 0.262717 3 C 0.046565 7 C 0.017397 11 C 0.120767 15 C 0.177455 19 O 0.038894 22 O 0.077262 Electronic spatial extent (au): = 1108.3341 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2780 Y= -4.0171 Z= -1.1865 Tot= 4.1979 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.3094 YY= -34.3793 ZZ= -44.1617 XY= -1.7233 XZ= 2.6138 YZ= 3.5613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9741 YY= 2.9041 ZZ= -6.8782 XY= -1.7233 XZ= 2.6138 YZ= 3.5613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.5615 YYY= -19.9625 ZZZ= 11.2589 XYY= 6.6261 XXY= 3.2562 XXZ= -4.6067 XZZ= 1.6613 YZZ= -5.0233 YYZ= -5.6078 XYZ= -3.0118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.6653 YYYY= -404.8480 ZZZZ= -325.4216 XXXY= -27.3891 XXXZ= 18.1067 YYYX= -28.1761 YYYZ= 35.5344 ZZZX= 1.2023 ZZZY= 15.3985 XXYY= -166.3010 XXZZ= -134.5482 YYZZ= -114.6563 XXYZ= 15.8188 YYXZ= 0.3246 ZZXY= -4.3418 N-N= 4.361333930038D+02 E-N=-1.765162409548D+03 KE= 3.860816373918D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.300 3.725 117.385 1.008 3.621 111.387 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32161. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003685891 -0.000547522 -0.000429469 2 6 -0.002320783 -0.001728137 0.000032600 3 6 0.001323508 -0.001280056 -0.000662413 4 1 0.000940438 -0.001119546 -0.000331623 5 1 0.001208071 -0.002129021 -0.002241191 6 1 0.001018749 -0.000371784 0.000152092 7 6 0.001580528 -0.001068089 0.000129219 8 1 0.001182731 -0.000100043 -0.000507946 9 1 0.001736292 -0.002002909 0.001612190 10 1 0.001297341 -0.000893620 -0.000157029 11 6 -0.000052623 0.005960918 0.000469646 12 1 0.002969406 0.005408636 -0.000720669 13 1 -0.003426395 0.005933180 0.001301460 14 1 0.002554728 0.004552602 0.000687705 15 6 -0.002028452 -0.001562978 -0.000053910 16 1 -0.001440770 -0.002237653 0.001844724 17 1 -0.002013864 -0.001686028 -0.000091678 18 1 -0.001199232 -0.000200682 -0.001283998 19 8 0.000134505 -0.001335614 -0.000340513 20 1 0.001172592 0.000304127 0.000661896 21 1 -0.001327073 -0.000162764 -0.000749656 22 8 -0.001794318 -0.001506283 0.000473049 23 1 -0.005201269 -0.002226732 0.000205513 ------------------------------------------------------------------- Cartesian Forces: Max 0.005960918 RMS 0.002014140 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 12 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.19959 # OF POINTS ALONG THE PATH = 12 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.341463 0.593820 -0.081322 2 6 0 0.124492 -0.836356 -0.188297 3 6 0 -0.001401 1.265151 1.249872 4 1 0 0.435191 2.263306 1.256926 5 1 0 -1.081081 1.376437 1.352852 6 1 0 0.370475 0.731933 2.119800 7 6 0 -0.170888 1.445303 -1.244544 8 1 0 0.044475 1.006439 -2.213898 9 1 0 -1.250462 1.575270 -1.159238 10 1 0 0.287545 2.431664 -1.194885 11 6 0 1.943161 0.258990 -0.217905 12 1 0 2.447130 0.749863 0.602923 13 1 0 2.228997 -0.798137 -0.154232 14 1 0 2.244132 0.581934 -1.206490 15 6 0 0.194251 -1.755030 0.963139 16 1 0 -0.842124 -1.997282 1.202248 17 1 0 0.732600 -2.666418 0.710477 18 1 0 0.651048 -1.290536 1.830422 19 8 0 -2.669512 -0.473380 -0.016182 20 1 0 -3.507627 -0.013764 0.100517 21 1 0 -2.742212 -0.890973 -0.879745 22 8 0 0.012253 -1.304857 -1.388409 23 1 0 0.208094 -2.253379 -1.444029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.450491 0.000000 3 C 1.529810 2.549610 0.000000 4 H 2.141699 3.434110 1.089485 0.000000 5 H 2.166328 2.953811 1.090274 1.759210 0.000000 6 H 2.205642 2.801313 1.085997 1.758933 1.763692 7 C 1.529906 2.531575 2.506649 2.700706 2.753118 8 H 2.192336 2.739591 3.473722 3.712007 3.758388 9 H 2.158558 2.940947 2.731325 3.025338 2.525633 10 H 2.149558 3.423414 2.724166 2.462015 3.078572 11 C 1.642011 2.123256 2.635916 2.909705 3.586364 12 H 2.219543 2.921774 2.584447 2.601178 3.661046 13 H 2.346411 2.105127 3.347139 3.818578 4.237533 14 H 2.210496 2.746113 3.397487 3.488222 4.270656 15 C 2.574814 1.474664 3.040064 4.036259 3.403591 16 H 3.124458 2.053220 3.369355 4.448273 3.385522 17 H 3.377734 2.127608 4.035708 4.968827 4.477361 18 H 2.702112 2.135127 2.700790 3.606285 3.215756 19 O 3.195173 2.822736 3.426981 4.330062 2.796282 20 H 3.900989 3.735286 3.905158 4.697674 3.064168 21 H 3.514419 2.949420 4.086097 4.960921 3.589568 22 O 2.328483 1.293198 3.683158 4.461890 3.987384 23 H 3.159319 1.895206 4.436332 5.267558 4.760260 6 7 8 9 10 6 H 0.000000 7 C 3.481492 0.000000 8 H 4.354604 1.085647 0.000000 9 H 3.753764 1.090711 1.764296 0.000000 10 H 3.726003 1.088823 1.768824 1.760724 0.000000 11 C 2.856901 2.632590 2.854414 3.580214 2.901046 12 H 2.571718 3.278839 3.711208 4.178360 3.274809 13 H 3.311562 3.461394 3.502978 4.330096 3.909451 14 H 3.820641 2.564990 2.456332 3.633337 2.692557 15 C 2.748437 3.905038 4.212091 4.205067 4.711070 16 H 3.124246 4.276534 4.634485 4.301917 5.161198 17 H 3.696771 4.641621 4.745036 5.041854 5.460670 18 H 2.062242 4.197119 4.690475 4.557045 4.810342 19 O 3.905985 3.381323 3.792828 2.741760 4.309619 20 H 4.435453 3.882254 4.360591 3.034272 4.696969 21 H 4.617350 3.493275 3.625708 2.895823 4.507622 22 O 4.072392 2.760003 2.454498 3.153110 3.751643 23 H 4.651810 3.723394 3.353488 4.106951 4.692335 11 12 13 14 15 11 C 0.000000 12 H 1.081064 0.000000 13 H 1.096938 1.737000 0.000000 14 H 1.082671 1.828492 1.735532 0.000000 15 C 2.917160 3.388171 2.510847 3.790871 0.000000 16 H 3.855568 4.327261 3.565076 4.688214 1.090841 17 H 3.299297 3.823893 2.545074 4.063408 1.088249 18 H 2.875105 2.982598 2.582873 3.907287 1.084710 19 O 4.674806 5.297135 4.911203 5.164728 3.286767 20 H 5.466889 6.024505 5.795601 5.928394 4.180912 21 H 4.869617 5.640915 5.024729 5.209591 3.572903 22 O 2.746653 3.757114 2.587259 2.928201 2.401158 23 H 3.290263 4.268812 2.804524 3.498696 2.458252 16 17 18 19 20 16 H 0.000000 17 H 1.780263 0.000000 18 H 1.767386 1.775944 0.000000 19 O 2.673237 4.112398 3.886362 0.000000 20 H 3.500437 5.038665 4.681591 0.962965 0.000000 21 H 3.028028 4.213708 4.361063 0.961983 1.521930 22 O 2.814413 2.603473 3.281637 3.125096 4.034028 23 H 2.858553 2.255572 3.441701 3.672568 4.605222 21 22 23 21 H 0.000000 22 O 2.831452 0.000000 23 H 3.298313 0.970124 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9648526 1.6150553 1.3959197 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1654020584 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.1310210489 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32156. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.46D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000025 -0.001753 -0.000170 Rot= 1.000000 0.000046 0.000033 -0.000056 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7347675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1255 619. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1521 584. Error on total polarization charges = 0.00906 SCF Done: E(RB3LYP) = -388.132874442 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20992209D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24930 -19.14648 -10.35701 -10.24893 -10.21731 Alpha occ. eigenvalues -- -10.21645 -10.18733 -10.18404 -1.17364 -1.03169 Alpha occ. eigenvalues -- -0.89153 -0.80074 -0.73951 -0.72512 -0.70458 Alpha occ. eigenvalues -- -0.62464 -0.56056 -0.55262 -0.52849 -0.51931 Alpha occ. eigenvalues -- -0.48065 -0.47294 -0.44471 -0.43879 -0.43654 Alpha occ. eigenvalues -- -0.41434 -0.41332 -0.40940 -0.39879 -0.39317 Alpha occ. eigenvalues -- -0.37303 -0.35859 -0.33684 Alpha virt. eigenvalues -- -0.09383 -0.00434 0.02384 0.04094 0.05236 Alpha virt. eigenvalues -- 0.06156 0.07059 0.07974 0.08655 0.08843 Alpha virt. eigenvalues -- 0.09838 0.10858 0.11085 0.12177 0.12675 Alpha virt. eigenvalues -- 0.13506 0.14739 0.14898 0.15790 0.17356 Alpha virt. eigenvalues -- 0.18425 0.20316 0.21214 0.22027 0.22354 Alpha virt. eigenvalues -- 0.23872 0.24874 0.26215 0.27359 0.29224 Alpha virt. eigenvalues -- 0.30200 0.31114 0.31890 0.33402 0.35515 Alpha virt. eigenvalues -- 0.35619 0.37032 0.38102 0.38703 0.38861 Alpha virt. eigenvalues -- 0.40708 0.40922 0.41182 0.41982 0.42458 Alpha virt. eigenvalues -- 0.43164 0.43902 0.44223 0.45084 0.45132 Alpha virt. eigenvalues -- 0.45973 0.47305 0.47500 0.48917 0.49334 Alpha virt. eigenvalues -- 0.50642 0.50953 0.52294 0.52786 0.54028 Alpha virt. eigenvalues -- 0.54266 0.56229 0.58951 0.59648 0.61579 Alpha virt. eigenvalues -- 0.63365 0.64552 0.66789 0.69465 0.71223 Alpha virt. eigenvalues -- 0.71990 0.72706 0.73638 0.78460 0.79117 Alpha virt. eigenvalues -- 0.79921 0.81339 0.81783 0.82974 0.85051 Alpha virt. eigenvalues -- 0.85740 0.86851 0.89542 0.90905 0.92252 Alpha virt. eigenvalues -- 0.92286 0.92577 0.93835 0.94861 0.95680 Alpha virt. eigenvalues -- 0.97791 0.98533 0.99163 1.01301 1.02534 Alpha virt. eigenvalues -- 1.03360 1.04215 1.05329 1.07444 1.08618 Alpha virt. eigenvalues -- 1.09538 1.10558 1.11803 1.14559 1.15453 Alpha virt. eigenvalues -- 1.17161 1.18007 1.19785 1.21222 1.21560 Alpha virt. eigenvalues -- 1.22391 1.22734 1.24812 1.26476 1.27316 Alpha virt. eigenvalues -- 1.28463 1.29286 1.30440 1.32199 1.33011 Alpha virt. eigenvalues -- 1.34573 1.36579 1.38716 1.40142 1.40773 Alpha virt. eigenvalues -- 1.41378 1.42979 1.43178 1.46602 1.46872 Alpha virt. eigenvalues -- 1.48004 1.48427 1.49829 1.50798 1.51303 Alpha virt. eigenvalues -- 1.52955 1.54070 1.55075 1.56343 1.57805 Alpha virt. eigenvalues -- 1.58672 1.60865 1.61302 1.62245 1.65674 Alpha virt. eigenvalues -- 1.66360 1.66724 1.69065 1.70082 1.71729 Alpha virt. eigenvalues -- 1.77130 1.78075 1.79857 1.81528 1.85893 Alpha virt. eigenvalues -- 1.89685 1.91285 1.93150 1.93822 1.95073 Alpha virt. eigenvalues -- 1.98027 1.99372 2.01869 2.03649 2.07423 Alpha virt. eigenvalues -- 2.08968 2.13866 2.16788 2.19652 2.20907 Alpha virt. eigenvalues -- 2.23205 2.25981 2.29711 2.30910 2.38194 Alpha virt. eigenvalues -- 2.40776 2.43034 2.44688 2.47000 2.49669 Alpha virt. eigenvalues -- 2.50352 2.51385 2.53641 2.55121 2.57048 Alpha virt. eigenvalues -- 2.58081 2.60023 2.61191 2.62268 2.63650 Alpha virt. eigenvalues -- 2.65235 2.67463 2.70900 2.71469 2.72684 Alpha virt. eigenvalues -- 2.74359 2.75387 2.78134 2.78945 2.79950 Alpha virt. eigenvalues -- 2.81503 2.83373 2.84614 2.85510 2.87120 Alpha virt. eigenvalues -- 2.89776 2.90351 2.92241 2.94659 2.94942 Alpha virt. eigenvalues -- 2.96183 2.96575 2.99699 2.99831 3.00970 Alpha virt. eigenvalues -- 3.01996 3.03303 3.04622 3.04883 3.06526 Alpha virt. eigenvalues -- 3.07287 3.08973 3.11946 3.13379 3.14814 Alpha virt. eigenvalues -- 3.15578 3.16268 3.17707 3.20067 3.20609 Alpha virt. eigenvalues -- 3.21377 3.23349 3.24798 3.25684 3.26229 Alpha virt. eigenvalues -- 3.27643 3.29354 3.29968 3.30710 3.32408 Alpha virt. eigenvalues -- 3.33702 3.34075 3.34636 3.34942 3.36571 Alpha virt. eigenvalues -- 3.38446 3.39834 3.40706 3.41536 3.42144 Alpha virt. eigenvalues -- 3.43597 3.45236 3.46411 3.47254 3.50251 Alpha virt. eigenvalues -- 3.50993 3.51194 3.52457 3.54807 3.54981 Alpha virt. eigenvalues -- 3.56190 3.57573 3.59522 3.61756 3.62297 Alpha virt. eigenvalues -- 3.63750 3.64964 3.66862 3.67440 3.67956 Alpha virt. eigenvalues -- 3.69842 3.70681 3.73273 3.73629 3.73964 Alpha virt. eigenvalues -- 3.75881 3.76675 3.79843 3.80984 3.82111 Alpha virt. eigenvalues -- 3.85671 3.86009 3.87966 3.88360 3.89745 Alpha virt. eigenvalues -- 3.91110 3.93186 3.95580 3.96462 3.97276 Alpha virt. eigenvalues -- 3.98945 3.99867 4.00433 4.02298 4.02989 Alpha virt. eigenvalues -- 4.04114 4.04447 4.06459 4.06978 4.08020 Alpha virt. eigenvalues -- 4.08656 4.09954 4.10526 4.11253 4.12100 Alpha virt. eigenvalues -- 4.13121 4.14157 4.14227 4.15763 4.17117 Alpha virt. eigenvalues -- 4.18205 4.18975 4.19699 4.20415 4.21042 Alpha virt. eigenvalues -- 4.23823 4.25020 4.28218 4.29999 4.31765 Alpha virt. eigenvalues -- 4.32935 4.34942 4.37102 4.39139 4.40968 Alpha virt. eigenvalues -- 4.42804 4.47536 4.48294 4.50000 4.54006 Alpha virt. eigenvalues -- 4.55274 4.56294 4.58235 4.60031 4.60642 Alpha virt. eigenvalues -- 4.63039 4.64272 4.64852 4.66695 4.67773 Alpha virt. eigenvalues -- 4.69216 4.70440 4.72231 4.72564 4.74561 Alpha virt. eigenvalues -- 4.77567 4.77984 4.80781 4.82746 4.84351 Alpha virt. eigenvalues -- 4.84712 4.86023 4.91405 4.95713 4.98532 Alpha virt. eigenvalues -- 5.05416 5.06560 5.07816 5.11911 5.13176 Alpha virt. eigenvalues -- 5.15896 5.16697 5.18511 5.20000 5.22358 Alpha virt. eigenvalues -- 5.23290 5.24435 5.26724 5.28134 5.29736 Alpha virt. eigenvalues -- 5.30585 5.32457 5.34616 5.35182 5.37626 Alpha virt. eigenvalues -- 5.39909 5.41410 5.42843 5.43292 5.44505 Alpha virt. eigenvalues -- 5.47176 5.48791 5.50021 5.55980 5.58111 Alpha virt. eigenvalues -- 5.58914 5.60076 5.62511 5.63806 5.65525 Alpha virt. eigenvalues -- 5.68060 5.69969 5.71223 5.74830 5.78404 Alpha virt. eigenvalues -- 5.87557 6.02791 6.12266 6.13896 6.39282 Alpha virt. eigenvalues -- 6.42248 6.43045 6.53328 6.54175 6.57108 Alpha virt. eigenvalues -- 6.60401 6.71136 6.75545 6.79062 6.82588 Alpha virt. eigenvalues -- 6.90365 7.02044 7.37597 7.38929 7.40018 Alpha virt. eigenvalues -- 7.43554 7.67251 22.88368 23.13582 23.58336 Alpha virt. eigenvalues -- 23.65124 23.73850 23.78375 43.73051 44.14154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.085526 0.195040 0.319740 -0.038611 -0.043275 -0.014456 2 C 0.195040 4.968413 -0.031787 0.010068 -0.004558 -0.011962 3 C 0.319740 -0.031787 4.883661 0.416921 0.416773 0.400965 4 H -0.038611 0.010068 0.416921 0.557090 -0.021326 -0.021331 5 H -0.043275 -0.004558 0.416773 -0.021326 0.549709 -0.018005 6 H -0.014456 -0.011962 0.400965 -0.021331 -0.018005 0.560177 7 C 0.311289 -0.041795 -0.065411 -0.012074 -0.004525 0.009230 8 H -0.002465 -0.022402 0.008642 0.000020 -0.000055 -0.000373 9 H -0.061112 0.003830 -0.005523 -0.000342 0.002652 0.000068 10 H -0.045210 0.013774 -0.009540 0.002973 0.000039 0.000072 11 C 0.252463 0.008687 -0.025992 -0.005241 0.005817 -0.006411 12 H -0.028904 0.003955 -0.008249 0.001432 0.000096 0.000142 13 H -0.044758 0.012333 0.001788 0.000099 -0.000313 0.000637 14 H -0.022987 -0.005568 0.004345 0.000362 -0.000242 -0.000135 15 C -0.053488 0.328415 -0.013885 0.000163 -0.000142 -0.001278 16 H 0.004359 -0.035416 0.000682 0.000037 0.000206 -0.000469 17 H 0.003480 -0.020366 0.000962 0.000016 -0.000073 0.000128 18 H 0.016610 -0.046430 -0.009363 0.000387 0.000063 0.000231 19 O -0.036524 0.048989 -0.009057 0.000209 0.010733 0.000038 20 H 0.001801 -0.003699 0.000325 -0.000017 -0.000920 0.000009 21 H -0.000615 -0.004177 0.000863 -0.000039 -0.000618 -0.000010 22 O -0.070726 0.400976 0.001185 -0.000158 0.000075 -0.000023 23 H 0.011854 -0.032517 -0.000405 0.000030 -0.000033 -0.000006 7 8 9 10 11 12 1 C 0.311289 -0.002465 -0.061112 -0.045210 0.252463 -0.028904 2 C -0.041795 -0.022402 0.003830 0.013774 0.008687 0.003955 3 C -0.065411 0.008642 -0.005523 -0.009540 -0.025992 -0.008249 4 H -0.012074 0.000020 -0.000342 0.002973 -0.005241 0.001432 5 H -0.004525 -0.000055 0.002652 0.000039 0.005817 0.000096 6 H 0.009230 -0.000373 0.000068 0.000072 -0.006411 0.000142 7 C 4.904061 0.396643 0.413958 0.417734 -0.019251 0.001588 8 H 0.396643 0.551336 -0.020470 -0.019520 -0.006179 0.000024 9 H 0.413958 -0.020470 0.561256 -0.018508 0.004965 -0.000243 10 H 0.417734 -0.019520 -0.018508 0.551421 -0.004984 0.000601 11 C -0.019251 -0.006179 0.004965 -0.004984 4.893956 0.399080 12 H 0.001588 0.000024 -0.000243 0.000601 0.399080 0.532185 13 H 0.003495 0.000242 -0.000310 0.000136 0.395192 -0.015674 14 H -0.009935 0.001633 0.000206 0.000251 0.410702 -0.013188 15 C 0.004210 -0.000676 0.001987 -0.000031 -0.006719 -0.001525 16 H -0.000183 0.000009 -0.000239 -0.000032 0.002635 -0.000114 17 H -0.000519 -0.000007 -0.000031 0.000019 -0.005294 0.000447 18 H 0.000678 -0.000039 -0.000071 -0.000041 0.000095 -0.000502 19 O -0.007379 -0.000702 0.020273 0.000538 -0.000207 -0.000012 20 H -0.000444 0.000010 0.000382 0.000014 -0.000021 0.000001 21 H -0.000022 0.000090 -0.000234 0.000000 0.000094 -0.000004 22 O -0.001169 0.008589 0.000283 0.000085 -0.011899 0.000976 23 H -0.000498 -0.000277 -0.000147 0.000027 -0.002244 0.000146 13 14 15 16 17 18 1 C -0.044758 -0.022987 -0.053488 0.004359 0.003480 0.016610 2 C 0.012333 -0.005568 0.328415 -0.035416 -0.020366 -0.046430 3 C 0.001788 0.004345 -0.013885 0.000682 0.000962 -0.009363 4 H 0.000099 0.000362 0.000163 0.000037 0.000016 0.000387 5 H -0.000313 -0.000242 -0.000142 0.000206 -0.000073 0.000063 6 H 0.000637 -0.000135 -0.001278 -0.000469 0.000128 0.000231 7 C 0.003495 -0.009935 0.004210 -0.000183 -0.000519 0.000678 8 H 0.000242 0.001633 -0.000676 0.000009 -0.000007 -0.000039 9 H -0.000310 0.000206 0.001987 -0.000239 -0.000031 -0.000071 10 H 0.000136 0.000251 -0.000031 -0.000032 0.000019 -0.000041 11 C 0.395192 0.410702 -0.006719 0.002635 -0.005294 0.000095 12 H -0.015674 -0.013188 -0.001525 -0.000114 0.000447 -0.000502 13 H 0.549333 -0.015572 -0.009440 0.000821 -0.002234 -0.001068 14 H -0.015572 0.511185 0.000994 -0.000088 0.000241 -0.000014 15 C -0.009440 0.000994 4.849012 0.380933 0.399380 0.414139 16 H 0.000821 -0.000088 0.380933 0.500983 -0.009778 -0.010843 17 H -0.002234 0.000241 0.399380 -0.009778 0.519700 -0.016611 18 H -0.001068 -0.000014 0.414139 -0.010843 -0.016611 0.526540 19 O -0.000026 -0.000008 -0.018510 0.019397 0.000514 -0.000028 20 H 0.000001 0.000001 0.001258 -0.000768 -0.000017 -0.000009 21 H 0.000012 -0.000004 0.001049 -0.001504 -0.000104 0.000030 22 O -0.003173 0.002986 -0.045993 -0.000636 -0.004359 0.003212 23 H -0.000139 0.000148 -0.008376 -0.000011 0.005205 0.000479 19 20 21 22 23 1 C -0.036524 0.001801 -0.000615 -0.070726 0.011854 2 C 0.048989 -0.003699 -0.004177 0.400976 -0.032517 3 C -0.009057 0.000325 0.000863 0.001185 -0.000405 4 H 0.000209 -0.000017 -0.000039 -0.000158 0.000030 5 H 0.010733 -0.000920 -0.000618 0.000075 -0.000033 6 H 0.000038 0.000009 -0.000010 -0.000023 -0.000006 7 C -0.007379 -0.000444 -0.000022 -0.001169 -0.000498 8 H -0.000702 0.000010 0.000090 0.008589 -0.000277 9 H 0.020273 0.000382 -0.000234 0.000283 -0.000147 10 H 0.000538 0.000014 0.000000 0.000085 0.000027 11 C -0.000207 -0.000021 0.000094 -0.011899 -0.002244 12 H -0.000012 0.000001 -0.000004 0.000976 0.000146 13 H -0.000026 0.000001 0.000012 -0.003173 -0.000139 14 H -0.000008 0.000001 -0.000004 0.002986 0.000148 15 C -0.018510 0.001258 0.001049 -0.045993 -0.008376 16 H 0.019397 -0.000768 -0.001504 -0.000636 -0.000011 17 H 0.000514 -0.000017 -0.000104 -0.004359 0.005205 18 H -0.000028 -0.000009 0.000030 0.003212 0.000479 19 O 7.765074 0.313231 0.303500 -0.006648 -0.000052 20 H 0.313231 0.484611 -0.010746 0.000226 0.000016 21 H 0.303500 -0.010746 0.479737 0.004534 -0.000093 22 O -0.006648 0.000226 0.004534 7.579498 0.322148 23 H -0.000052 0.000016 -0.000093 0.322148 0.439984 Mulliken charges: 1 1 C 0.260969 2 C 0.266198 3 C -0.277640 4 H 0.109333 5 H 0.107923 6 H 0.102762 7 C -0.299679 8 H 0.105929 9 H 0.097373 10 H 0.110183 11 C -0.279245 12 H 0.127744 13 H 0.128618 14 H 0.134688 15 C -0.221478 16 H 0.150019 17 H 0.129301 18 H 0.122556 19 O -0.403341 20 H 0.214757 21 H 0.228259 22 O -0.179988 23 H 0.264761 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260969 2 C 0.266198 3 C 0.042377 7 C 0.013805 11 C 0.111805 15 C 0.180398 19 O 0.039675 22 O 0.084773 Electronic spatial extent (au): = 1108.7558 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1574 Y= -4.1422 Z= -1.2071 Tot= 4.3173 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4659 YY= -34.2359 ZZ= -44.1439 XY= -1.5711 XZ= 2.6573 YZ= 3.6045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8160 YY= 3.0460 ZZ= -6.8620 XY= -1.5711 XZ= 2.6573 YZ= 3.6045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1062 YYY= -20.7277 ZZZ= 11.1557 XYY= 6.4372 XXY= 3.4565 XXZ= -4.5444 XZZ= 1.4913 YZZ= -5.3134 YYZ= -5.6965 XYZ= -3.1252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.0674 YYYY= -404.4010 ZZZZ= -324.9880 XXXY= -28.8466 XXXZ= 18.1711 YYYX= -29.4585 YYYZ= 35.9821 ZZZX= 1.2200 ZZZY= 15.7257 XXYY= -166.7167 XXZZ= -134.5101 YYZZ= -114.4396 XXYZ= 15.8595 YYXZ= 0.4977 ZZXY= -4.6188 N-N= 4.361310210489D+02 E-N=-1.765155079565D+03 KE= 3.860887927449D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.634 3.928 116.970 0.996 3.520 111.643 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32156. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002787689 -0.000422372 -0.000357728 2 6 -0.001653047 -0.001318590 0.000023785 3 6 0.001067743 -0.001102132 -0.000542161 4 1 0.000802230 -0.000994911 -0.000321713 5 1 0.000992559 -0.001936518 -0.001873732 6 1 0.000962042 -0.000468089 -0.000018754 7 6 0.001297373 -0.000904826 0.000067615 8 1 0.001129989 -0.000229281 -0.000353216 9 1 0.001444972 -0.001738623 0.001278761 10 1 0.001171291 -0.000817133 -0.000101735 11 6 0.000379632 0.004944633 0.000353295 12 1 0.002336747 0.005201492 -0.000703997 13 1 -0.001908009 0.005043836 0.001246323 14 1 0.002274983 0.004282954 0.000625554 15 6 -0.001829509 -0.001307562 -0.000045145 16 1 -0.001334128 -0.001869438 0.001524331 17 1 -0.002001250 -0.001531342 -0.000113353 18 1 -0.001112479 -0.000385122 -0.000997424 19 8 0.000144258 -0.001347704 -0.000384304 20 1 0.001286402 0.000315925 0.000702742 21 1 -0.001344663 -0.000171841 -0.000758792 22 8 -0.001548312 -0.001315903 0.000392082 23 1 -0.005346513 -0.001927452 0.000357566 ------------------------------------------------------------------- Cartesian Forces: Max 0.005346513 RMS 0.001769776 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 13 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 1.29952 # OF POINTS ALONG THE PATH = 13 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.351346 0.591892 -0.082633 2 6 0 0.118734 -0.840880 -0.188413 3 6 0 0.002242 1.261285 1.248034 4 1 0 0.437954 2.259753 1.255759 5 1 0 -1.077720 1.369455 1.346458 6 1 0 0.374016 0.729988 2.119457 7 6 0 -0.166398 1.442165 -1.244420 8 1 0 0.048651 1.005354 -2.215003 9 1 0 -1.245509 1.569169 -1.155030 10 1 0 0.291729 2.428701 -1.195211 11 6 0 1.944906 0.276553 -0.216629 12 1 0 2.454920 0.769180 0.600287 13 1 0 2.224364 -0.780570 -0.149614 14 1 0 2.252280 0.597608 -1.204282 15 6 0 0.187959 -1.759554 0.962873 16 1 0 -0.847116 -2.003626 1.207394 17 1 0 0.725017 -2.671923 0.710029 18 1 0 0.647004 -1.292334 1.827187 19 8 0 -2.668723 -0.478578 -0.017595 20 1 0 -3.502729 -0.012426 0.103299 21 1 0 -2.747388 -0.891712 -0.882803 22 8 0 0.006749 -1.308718 -1.386741 23 1 0 0.187712 -2.260784 -1.442402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.455380 0.000000 3 C 1.529914 2.548735 0.000000 4 H 2.140223 3.435325 1.089423 0.000000 5 H 2.165441 2.944981 1.089819 1.760149 0.000000 6 H 2.206532 2.803402 1.086219 1.757909 1.764649 7 C 1.529959 2.531550 2.504693 2.698997 2.747443 8 H 2.193076 2.742364 3.472792 3.710965 3.753037 9 H 2.157557 2.933230 2.725140 3.020406 2.515050 10 H 2.148314 3.425453 2.723254 2.461133 3.075301 11 C 1.629978 2.141111 2.624668 2.893426 3.574066 12 H 2.218746 2.944844 2.584062 2.592220 3.660143 13 H 2.323001 2.106852 3.325721 3.796037 4.214807 14 H 2.207189 2.766452 3.393670 3.479411 4.265082 15 C 2.578580 1.474522 3.039947 4.037710 3.397025 16 H 3.136430 2.057455 3.373827 4.453105 3.383814 17 H 3.379412 2.127791 4.035093 4.970075 4.470754 18 H 2.699098 2.132023 2.696684 3.603824 3.207942 19 O 3.204832 2.816088 3.429722 4.332589 2.794129 20 H 3.905593 3.726449 3.900971 4.692541 3.055439 21 H 3.527535 2.949477 4.091006 4.965036 3.587516 22 O 2.330614 1.291280 3.680622 4.461247 3.977319 23 H 3.164412 1.895619 4.435969 5.270478 4.749494 6 7 8 9 10 6 H 0.000000 7 C 3.480648 0.000000 8 H 4.355369 1.085855 0.000000 9 H 3.748246 1.090229 1.765299 0.000000 10 H 3.725510 1.088832 1.767762 1.761678 0.000000 11 C 2.851420 2.621567 2.849638 3.567940 2.884850 12 H 2.576737 3.275235 3.711034 4.173043 3.264539 13 H 3.294580 3.443094 3.491287 4.309542 3.889443 14 H 3.820032 2.562205 2.458414 3.630549 2.682675 15 C 2.751386 3.904960 4.214620 4.197706 4.712704 16 H 3.129804 4.283485 4.644261 4.301701 5.168656 17 H 3.699012 4.641143 4.747173 5.034707 5.462054 18 H 2.061487 4.192120 4.687931 4.545703 4.806996 19 O 3.909716 3.384669 3.796680 2.740906 4.313158 20 H 4.432293 3.881144 4.361502 3.029831 4.695012 21 H 4.624569 3.498465 3.632004 2.895805 4.512092 22 O 4.072424 2.759999 2.458191 3.147074 3.753159 23 H 4.654704 3.725107 3.359153 4.099420 4.697147 11 12 13 14 15 11 C 0.000000 12 H 1.081734 0.000000 13 H 1.095489 1.737018 0.000000 14 H 1.083057 1.823998 1.735649 0.000000 15 C 2.936634 3.415417 2.518528 3.809750 0.000000 16 H 3.875880 4.354363 3.573700 4.710505 1.091211 17 H 3.322700 3.853024 2.562078 4.084967 1.088475 18 H 2.884985 3.003945 2.580254 3.916452 1.084461 19 O 4.679253 5.309462 4.904174 5.175198 3.280677 20 H 5.464667 6.029219 5.783909 5.933130 4.172829 21 H 4.881215 5.658810 5.026752 5.226673 3.574344 22 O 2.763820 3.776173 2.593693 2.951234 2.399329 23 H 3.320892 4.300406 2.830245 3.534056 2.456945 16 17 18 19 20 16 H 0.000000 17 H 1.779211 0.000000 18 H 1.767052 1.776906 0.000000 19 O 2.672942 4.105808 3.880651 0.000000 20 H 3.498026 5.031389 4.672283 0.963057 0.000000 21 H 3.035838 4.214719 4.361930 0.962004 1.521867 22 O 2.818070 2.602053 3.277122 3.117987 4.027037 23 H 2.856294 2.256255 3.440793 3.655893 4.589516 21 22 23 21 H 0.000000 22 O 2.830745 0.000000 23 H 3.286689 0.970708 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9710569 1.6104582 1.3942570 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.1270088509 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.0925923325 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32160. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.57D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000097 -0.001799 -0.000248 Rot= 1.000000 0.000039 0.000050 -0.000088 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 643 71. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 299 218. Error on total polarization charges = 0.00908 SCF Done: E(RB3LYP) = -388.134252157 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21615455D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25147 -19.14686 -10.35824 -10.24745 -10.21696 Alpha occ. eigenvalues -- -10.21503 -10.18677 -10.18349 -1.17564 -1.03201 Alpha occ. eigenvalues -- -0.89091 -0.80133 -0.73866 -0.72539 -0.70477 Alpha occ. eigenvalues -- -0.62453 -0.56133 -0.55300 -0.52873 -0.51986 Alpha occ. eigenvalues -- -0.47993 -0.47234 -0.44484 -0.43906 -0.43718 Alpha occ. eigenvalues -- -0.41476 -0.41437 -0.40880 -0.39797 -0.39145 Alpha occ. eigenvalues -- -0.37241 -0.35988 -0.33716 Alpha virt. eigenvalues -- -0.09666 -0.00468 0.02367 0.04083 0.05410 Alpha virt. eigenvalues -- 0.06194 0.07122 0.08022 0.08674 0.08936 Alpha virt. eigenvalues -- 0.09853 0.10832 0.11070 0.12193 0.12705 Alpha virt. eigenvalues -- 0.13454 0.14759 0.14934 0.15825 0.17361 Alpha virt. eigenvalues -- 0.18481 0.20277 0.21217 0.22115 0.22426 Alpha virt. eigenvalues -- 0.23978 0.24894 0.26294 0.27378 0.29204 Alpha virt. eigenvalues -- 0.30211 0.31161 0.31878 0.33523 0.35510 Alpha virt. eigenvalues -- 0.35542 0.37086 0.38102 0.38686 0.38811 Alpha virt. eigenvalues -- 0.40607 0.40891 0.41194 0.41969 0.42429 Alpha virt. eigenvalues -- 0.43151 0.43842 0.44282 0.45079 0.45136 Alpha virt. eigenvalues -- 0.46044 0.47298 0.47485 0.48988 0.49348 Alpha virt. eigenvalues -- 0.50664 0.50966 0.52254 0.52780 0.54008 Alpha virt. eigenvalues -- 0.54311 0.56204 0.58874 0.59695 0.61488 Alpha virt. eigenvalues -- 0.63344 0.64325 0.66644 0.69474 0.71128 Alpha virt. eigenvalues -- 0.71887 0.72842 0.73705 0.78630 0.79143 Alpha virt. eigenvalues -- 0.79898 0.81228 0.81872 0.82998 0.85209 Alpha virt. eigenvalues -- 0.85829 0.86930 0.89558 0.90973 0.92214 Alpha virt. eigenvalues -- 0.92266 0.92654 0.93856 0.94941 0.95761 Alpha virt. eigenvalues -- 0.97672 0.98431 0.99094 1.01272 1.02523 Alpha virt. eigenvalues -- 1.03324 1.04150 1.05302 1.07466 1.08545 Alpha virt. eigenvalues -- 1.09280 1.10453 1.11831 1.14441 1.15376 Alpha virt. eigenvalues -- 1.17290 1.17964 1.19745 1.21109 1.21680 Alpha virt. eigenvalues -- 1.22132 1.22788 1.24770 1.26429 1.27311 Alpha virt. eigenvalues -- 1.28384 1.29349 1.30442 1.32246 1.32918 Alpha virt. eigenvalues -- 1.34302 1.36383 1.38708 1.40119 1.40865 Alpha virt. eigenvalues -- 1.41506 1.42914 1.43201 1.46703 1.46919 Alpha virt. eigenvalues -- 1.47986 1.48340 1.49908 1.50907 1.51421 Alpha virt. eigenvalues -- 1.53141 1.53983 1.55036 1.56378 1.57751 Alpha virt. eigenvalues -- 1.58604 1.60869 1.61451 1.62230 1.65515 Alpha virt. eigenvalues -- 1.66485 1.66661 1.69118 1.70184 1.71883 Alpha virt. eigenvalues -- 1.77153 1.78068 1.79667 1.81311 1.85868 Alpha virt. eigenvalues -- 1.89874 1.91235 1.93166 1.93967 1.95163 Alpha virt. eigenvalues -- 1.97974 1.99631 2.02077 2.03737 2.07263 Alpha virt. eigenvalues -- 2.09035 2.13701 2.16740 2.19500 2.20927 Alpha virt. eigenvalues -- 2.23094 2.25727 2.29769 2.31201 2.38229 Alpha virt. eigenvalues -- 2.40911 2.43141 2.44356 2.46852 2.49552 Alpha virt. eigenvalues -- 2.50424 2.51320 2.53508 2.55078 2.56950 Alpha virt. eigenvalues -- 2.58155 2.60060 2.61063 2.62433 2.63669 Alpha virt. eigenvalues -- 2.65340 2.67350 2.70588 2.71650 2.72705 Alpha virt. eigenvalues -- 2.74398 2.75354 2.78164 2.78830 2.79885 Alpha virt. eigenvalues -- 2.81451 2.83333 2.84328 2.85379 2.87173 Alpha virt. eigenvalues -- 2.89761 2.90124 2.91948 2.94679 2.94910 Alpha virt. eigenvalues -- 2.96154 2.96484 2.99639 2.99845 3.00914 Alpha virt. eigenvalues -- 3.01786 3.03319 3.04423 3.05008 3.06685 Alpha virt. eigenvalues -- 3.07137 3.09073 3.11624 3.13639 3.14900 Alpha virt. eigenvalues -- 3.15427 3.16180 3.17782 3.20166 3.20536 Alpha virt. eigenvalues -- 3.21557 3.23372 3.25261 3.25726 3.26356 Alpha virt. eigenvalues -- 3.27564 3.29344 3.29854 3.30669 3.32548 Alpha virt. eigenvalues -- 3.33701 3.34133 3.34649 3.34872 3.36554 Alpha virt. eigenvalues -- 3.38261 3.39839 3.40636 3.41409 3.42093 Alpha virt. eigenvalues -- 3.43673 3.45638 3.46384 3.47348 3.50080 Alpha virt. eigenvalues -- 3.50787 3.51300 3.52600 3.54944 3.55161 Alpha virt. eigenvalues -- 3.56180 3.57579 3.59806 3.61623 3.62505 Alpha virt. eigenvalues -- 3.63840 3.65060 3.66570 3.67506 3.67963 Alpha virt. eigenvalues -- 3.69639 3.70772 3.73068 3.73680 3.73997 Alpha virt. eigenvalues -- 3.75859 3.76735 3.79823 3.81044 3.82171 Alpha virt. eigenvalues -- 3.85626 3.86131 3.87898 3.87997 3.89712 Alpha virt. eigenvalues -- 3.91158 3.93268 3.95485 3.96538 3.97040 Alpha virt. eigenvalues -- 3.98865 3.99805 4.00279 4.02419 4.03034 Alpha virt. eigenvalues -- 4.04300 4.04537 4.06560 4.07110 4.08056 Alpha virt. eigenvalues -- 4.08905 4.10016 4.10505 4.11356 4.12177 Alpha virt. eigenvalues -- 4.13082 4.14292 4.14422 4.15877 4.17112 Alpha virt. eigenvalues -- 4.18261 4.19044 4.19884 4.20671 4.21112 Alpha virt. eigenvalues -- 4.23748 4.25042 4.28285 4.29896 4.31662 Alpha virt. eigenvalues -- 4.32982 4.35013 4.37294 4.39513 4.41178 Alpha virt. eigenvalues -- 4.42840 4.47771 4.48575 4.50096 4.54152 Alpha virt. eigenvalues -- 4.55327 4.56609 4.58204 4.60447 4.61142 Alpha virt. eigenvalues -- 4.63133 4.64330 4.64864 4.66702 4.67835 Alpha virt. eigenvalues -- 4.69349 4.70505 4.72227 4.72443 4.74400 Alpha virt. eigenvalues -- 4.77159 4.78046 4.80743 4.82960 4.84356 Alpha virt. eigenvalues -- 4.85056 4.85817 4.91316 4.95349 4.98036 Alpha virt. eigenvalues -- 5.05335 5.06512 5.07977 5.11827 5.13062 Alpha virt. eigenvalues -- 5.16097 5.16816 5.18811 5.19794 5.22430 Alpha virt. eigenvalues -- 5.23293 5.24405 5.26664 5.27866 5.29840 Alpha virt. eigenvalues -- 5.30748 5.32165 5.34749 5.35300 5.37747 Alpha virt. eigenvalues -- 5.40059 5.41461 5.43002 5.43326 5.44686 Alpha virt. eigenvalues -- 5.47369 5.48833 5.49976 5.56027 5.58065 Alpha virt. eigenvalues -- 5.58766 5.60392 5.62566 5.63651 5.65562 Alpha virt. eigenvalues -- 5.68110 5.70040 5.71131 5.74855 5.77976 Alpha virt. eigenvalues -- 5.87491 6.02517 6.12054 6.13582 6.39252 Alpha virt. eigenvalues -- 6.42107 6.42660 6.53243 6.54016 6.56844 Alpha virt. eigenvalues -- 6.60334 6.71093 6.75527 6.79092 6.82184 Alpha virt. eigenvalues -- 6.90292 7.01973 7.37461 7.38775 7.39929 Alpha virt. eigenvalues -- 7.43371 7.67195 22.88016 23.13027 23.58179 Alpha virt. eigenvalues -- 23.65470 23.73345 23.78529 43.73010 44.13473 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.076059 0.200159 0.319230 -0.038477 -0.043250 -0.014638 2 C 0.200159 4.958205 -0.030504 0.010001 -0.004521 -0.011992 3 C 0.319230 -0.030504 4.886129 0.416507 0.417293 0.401194 4 H -0.038477 0.010001 0.416507 0.557921 -0.021176 -0.021386 5 H -0.043250 -0.004521 0.417293 -0.021176 0.549789 -0.018051 6 H -0.014638 -0.011992 0.401194 -0.021386 -0.018051 0.560150 7 C 0.311971 -0.041907 -0.065332 -0.012073 -0.004812 0.009281 8 H -0.002954 -0.022144 0.008662 0.000019 -0.000053 -0.000375 9 H -0.060818 0.003700 -0.005763 -0.000340 0.002738 0.000070 10 H -0.045162 0.013666 -0.009484 0.002943 0.000053 0.000071 11 C 0.256592 0.006400 -0.026843 -0.005292 0.005896 -0.006437 12 H -0.029407 0.003893 -0.008423 0.001441 0.000115 0.000149 13 H -0.046053 0.011719 0.001742 0.000094 -0.000324 0.000677 14 H -0.024339 -0.004899 0.004568 0.000364 -0.000251 -0.000145 15 C -0.052754 0.328482 -0.014132 0.000178 -0.000188 -0.001255 16 H 0.004464 -0.034328 0.000616 0.000040 0.000179 -0.000460 17 H 0.003274 -0.020534 0.000982 0.000014 -0.000072 0.000128 18 H 0.016596 -0.046445 -0.009383 0.000383 0.000065 0.000254 19 O -0.035619 0.048851 -0.009082 0.000209 0.010687 0.000043 20 H 0.001769 -0.003707 0.000320 -0.000018 -0.000912 0.000008 21 H -0.000605 -0.004086 0.000860 -0.000038 -0.000620 -0.000010 22 O -0.070462 0.403267 0.001221 -0.000160 0.000075 -0.000024 23 H 0.011820 -0.032370 -0.000412 0.000030 -0.000033 -0.000006 7 8 9 10 11 12 1 C 0.311971 -0.002954 -0.060818 -0.045162 0.256592 -0.029407 2 C -0.041907 -0.022144 0.003700 0.013666 0.006400 0.003893 3 C -0.065332 0.008662 -0.005763 -0.009484 -0.026843 -0.008423 4 H -0.012073 0.000019 -0.000340 0.002943 -0.005292 0.001441 5 H -0.004812 -0.000053 0.002738 0.000053 0.005896 0.000115 6 H 0.009281 -0.000375 0.000070 0.000071 -0.006437 0.000149 7 C 4.906533 0.396858 0.414131 0.417550 -0.020719 0.001698 8 H 0.396858 0.551712 -0.020511 -0.019602 -0.006198 0.000014 9 H 0.414131 -0.020511 0.561538 -0.018357 0.005021 -0.000248 10 H 0.417550 -0.019602 -0.018357 0.551978 -0.005022 0.000603 11 C -0.020719 -0.006198 0.005021 -0.005022 4.889813 0.400236 12 H 0.001698 0.000014 -0.000248 0.000603 0.400236 0.534558 13 H 0.003746 0.000256 -0.000326 0.000127 0.396537 -0.015818 14 H -0.010267 0.001683 0.000220 0.000228 0.411368 -0.013996 15 C 0.004140 -0.000689 0.002024 -0.000034 -0.006080 -0.001482 16 H -0.000185 0.000008 -0.000244 -0.000030 0.002438 -0.000101 17 H -0.000502 -0.000008 -0.000031 0.000018 -0.004866 0.000409 18 H 0.000685 -0.000039 -0.000072 -0.000042 -0.000116 -0.000453 19 O -0.007582 -0.000686 0.020302 0.000532 -0.000235 -0.000011 20 H -0.000456 0.000009 0.000403 0.000014 -0.000019 0.000001 21 H -0.000030 0.000088 -0.000231 0.000001 0.000088 -0.000003 22 O -0.001010 0.008459 0.000257 0.000079 -0.010571 0.000887 23 H -0.000495 -0.000273 -0.000147 0.000026 -0.002155 0.000136 13 14 15 16 17 18 1 C -0.046053 -0.024339 -0.052754 0.004464 0.003274 0.016596 2 C 0.011719 -0.004899 0.328482 -0.034328 -0.020534 -0.046445 3 C 0.001742 0.004568 -0.014132 0.000616 0.000982 -0.009383 4 H 0.000094 0.000364 0.000178 0.000040 0.000014 0.000383 5 H -0.000324 -0.000251 -0.000188 0.000179 -0.000072 0.000065 6 H 0.000677 -0.000145 -0.001255 -0.000460 0.000128 0.000254 7 C 0.003746 -0.010267 0.004140 -0.000185 -0.000502 0.000685 8 H 0.000256 0.001683 -0.000689 0.000008 -0.000008 -0.000039 9 H -0.000326 0.000220 0.002024 -0.000244 -0.000031 -0.000072 10 H 0.000127 0.000228 -0.000034 -0.000030 0.000018 -0.000042 11 C 0.396537 0.411368 -0.006080 0.002438 -0.004866 -0.000116 12 H -0.015818 -0.013996 -0.001482 -0.000101 0.000409 -0.000453 13 H 0.552456 -0.015748 -0.008827 0.000806 -0.002335 -0.000990 14 H -0.015748 0.514744 0.000878 -0.000080 0.000231 -0.000016 15 C -0.008827 0.000878 4.848388 0.380227 0.399521 0.414124 16 H 0.000806 -0.000080 0.380227 0.499409 -0.009588 -0.010724 17 H -0.002335 0.000231 0.399521 -0.009588 0.518391 -0.016602 18 H -0.000990 -0.000016 0.414124 -0.010724 -0.016602 0.526355 19 O -0.000026 -0.000008 -0.018394 0.019192 0.000517 -0.000026 20 H 0.000001 0.000001 0.001263 -0.000757 -0.000018 -0.000009 21 H 0.000012 -0.000003 0.001013 -0.001482 -0.000102 0.000030 22 O -0.002962 0.002770 -0.046417 -0.000711 -0.004381 0.003227 23 H -0.000208 0.000143 -0.008299 0.000029 0.005144 0.000472 19 20 21 22 23 1 C -0.035619 0.001769 -0.000605 -0.070462 0.011820 2 C 0.048851 -0.003707 -0.004086 0.403267 -0.032370 3 C -0.009082 0.000320 0.000860 0.001221 -0.000412 4 H 0.000209 -0.000018 -0.000038 -0.000160 0.000030 5 H 0.010687 -0.000912 -0.000620 0.000075 -0.000033 6 H 0.000043 0.000008 -0.000010 -0.000024 -0.000006 7 C -0.007582 -0.000456 -0.000030 -0.001010 -0.000495 8 H -0.000686 0.000009 0.000088 0.008459 -0.000273 9 H 0.020302 0.000403 -0.000231 0.000257 -0.000147 10 H 0.000532 0.000014 0.000001 0.000079 0.000026 11 C -0.000235 -0.000019 0.000088 -0.010571 -0.002155 12 H -0.000011 0.000001 -0.000003 0.000887 0.000136 13 H -0.000026 0.000001 0.000012 -0.002962 -0.000208 14 H -0.000008 0.000001 -0.000003 0.002770 0.000143 15 C -0.018394 0.001263 0.001013 -0.046417 -0.008299 16 H 0.019192 -0.000757 -0.001482 -0.000711 0.000029 17 H 0.000517 -0.000018 -0.000102 -0.004381 0.005144 18 H -0.000026 -0.000009 0.000030 0.003227 0.000472 19 O 7.764704 0.313454 0.303521 -0.006805 -0.000050 20 H 0.313454 0.483800 -0.010734 0.000236 0.000016 21 H 0.303521 -0.010734 0.479453 0.004438 -0.000090 22 O -0.006805 0.000236 0.004438 7.571863 0.321797 23 H -0.000050 0.000016 -0.000090 0.321797 0.438676 Mulliken charges: 1 1 C 0.262605 2 C 0.269095 3 C -0.279964 4 H 0.108816 5 H 0.107372 6 H 0.102754 7 C -0.301224 8 H 0.105762 9 H 0.096684 10 H 0.109844 11 C -0.279834 12 H 0.125803 13 H 0.125445 14 H 0.132555 15 C -0.221683 16 H 0.151282 17 H 0.130408 18 H 0.122727 19 O -0.403488 20 H 0.215336 21 H 0.228529 22 O -0.175072 23 H 0.266248 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262605 2 C 0.269095 3 C 0.038978 7 C 0.011067 11 C 0.103969 15 C 0.182733 19 O 0.040377 22 O 0.091176 Electronic spatial extent (au): = 1109.3286 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0404 Y= -4.2424 Z= -1.2217 Tot= 4.4150 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6077 YY= -34.0974 ZZ= -44.1330 XY= -1.4133 XZ= 2.7056 YZ= 3.6386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6716 YY= 3.1820 ZZ= -6.8537 XY= -1.4133 XZ= 2.7056 YZ= 3.6386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.5714 YYY= -21.4056 ZZZ= 11.0846 XYY= 6.2194 XXY= 3.6896 XXZ= -4.4854 XZZ= 1.2901 YZZ= -5.5494 YYZ= -5.7727 XYZ= -3.2656 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.7765 YYYY= -403.9441 ZZZZ= -324.5969 XXXY= -30.3443 XXXZ= 18.2131 YYYX= -30.6094 YYYZ= 36.4148 ZZZX= 1.2729 ZZZY= 16.0060 XXYY= -167.1357 XXZZ= -134.4931 YYZZ= -114.2555 XXYZ= 15.9053 YYXZ= 0.7336 ZZXY= -4.8410 N-N= 4.360925923325D+02 E-N=-1.765077194092D+03 KE= 3.860942826647D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.077 4.083 116.647 0.983 3.433 111.865 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32160. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002188013 -0.000396415 -0.000306074 2 6 -0.001184025 -0.000977677 0.000032922 3 6 0.000846746 -0.000948478 -0.000440432 4 1 0.000635019 -0.000864578 -0.000287572 5 1 0.000785261 -0.001719275 -0.001478784 6 1 0.000882789 -0.000538911 -0.000145728 7 6 0.001058549 -0.000766076 0.000017775 8 1 0.001047084 -0.000326665 -0.000234477 9 1 0.001165714 -0.001460154 0.000928048 10 1 0.001010103 -0.000726313 -0.000069141 11 6 0.000641195 0.004054777 0.000269203 12 1 0.001729137 0.004902973 -0.000636813 13 1 -0.000519040 0.004211719 0.001164308 14 1 0.001965658 0.003904412 0.000534600 15 6 -0.001607647 -0.001070248 -0.000039968 16 1 -0.001225776 -0.001455460 0.001177236 17 1 -0.001924410 -0.001350523 -0.000145130 18 1 -0.000996865 -0.000545863 -0.000708288 19 8 0.000141464 -0.001341764 -0.000423362 20 1 0.001386518 0.000316523 0.000730251 21 1 -0.001347990 -0.000169187 -0.000748729 22 8 -0.001318311 -0.001169698 0.000320386 23 1 -0.005359187 -0.001563121 0.000489769 ------------------------------------------------------------------- Cartesian Forces: Max 0.005359187 RMS 0.001555420 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 14 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.39944 # OF POINTS ALONG THE PATH = 14 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.359986 0.590059 -0.083872 2 6 0 0.114126 -0.844742 -0.188462 3 6 0 0.005547 1.257463 1.246319 4 1 0 0.440347 2.256261 1.254617 5 1 0 -1.074706 1.362437 1.340842 6 1 0 0.377672 0.727545 2.118635 7 6 0 -0.162206 1.439098 -1.244446 8 1 0 0.053004 1.003784 -2.215843 9 1 0 -1.240963 1.563380 -1.151706 10 1 0 0.295758 2.425734 -1.195487 11 6 0 1.948057 0.292694 -0.215512 12 1 0 2.461240 0.789661 0.597584 13 1 0 2.224544 -0.763774 -0.144756 14 1 0 2.260166 0.613604 -1.202118 15 6 0 0.181708 -1.763741 0.962629 16 1 0 -0.852319 -2.009047 1.211769 17 1 0 0.716838 -2.677385 0.709363 18 1 0 0.642925 -1.294996 1.824668 19 8 0 -2.667725 -0.484456 -0.019295 20 1 0 -3.496883 -0.010858 0.106568 21 1 0 -2.753263 -0.892557 -0.886278 22 8 0 0.001280 -1.312194 -1.385137 23 1 0 0.164867 -2.267968 -1.440081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459465 0.000000 3 C 1.529857 2.547479 0.000000 4 H 2.138747 3.435857 1.089366 0.000000 5 H 2.164421 2.936618 1.089449 1.761176 0.000000 6 H 2.206865 2.804325 1.086382 1.757108 1.765631 7 C 1.529864 2.531281 2.503007 2.697433 2.742671 8 H 2.193332 2.744277 3.471767 3.709828 3.748381 9 H 2.156540 2.926287 2.719908 3.016170 2.506156 10 H 2.146979 3.426821 2.722406 2.460211 3.072740 11 C 1.621026 2.158193 2.615545 2.879247 3.564222 12 H 2.217992 2.966156 2.582658 2.581979 3.658335 13 H 2.305026 2.112422 3.308237 3.776535 4.196763 14 H 2.204929 2.785634 3.390090 3.470679 4.260137 15 C 2.582115 1.474495 3.039603 4.038882 3.390370 16 H 3.147017 2.061618 3.377457 4.457093 3.381275 17 H 3.381236 2.127894 4.034512 4.971380 4.464141 18 H 2.697408 2.129565 2.693656 3.602419 3.200983 19 O 3.213376 2.810181 3.432556 4.335262 2.792615 20 H 3.908044 3.717767 3.895469 4.686110 3.045704 21 H 3.540385 2.951466 4.096533 4.969671 3.586449 22 O 2.332494 1.289681 3.678004 4.460376 3.967663 23 H 3.169494 1.895969 4.435177 5.273133 4.738134 6 7 8 9 10 6 H 0.000000 7 C 3.479669 0.000000 8 H 4.355389 1.086013 0.000000 9 H 3.743492 1.089846 1.766319 0.000000 10 H 3.724777 1.088843 1.766917 1.762692 0.000000 11 C 2.846656 2.612692 2.845733 3.558223 2.870593 12 H 2.580448 3.270674 3.709558 4.167129 3.252868 13 H 3.279925 3.429072 3.482707 4.294105 3.872624 14 H 3.818923 2.559515 2.459969 3.628019 2.672594 15 C 2.753408 3.904822 4.216449 4.190959 4.714040 16 H 3.134361 4.289400 4.652449 4.301080 5.174963 17 H 3.700626 4.640638 4.748527 5.027987 5.463294 18 H 2.060934 4.188432 4.685950 4.536315 4.804757 19 O 3.913328 3.388020 3.800269 2.740736 4.316812 20 H 4.427847 3.879134 4.361741 3.025004 4.692169 21 H 4.632169 3.504065 3.638541 2.896399 4.516989 22 O 4.071686 2.759733 2.460997 3.141112 3.754303 23 H 4.656484 3.726605 3.364325 4.091301 4.701893 11 12 13 14 15 11 C 0.000000 12 H 1.082339 0.000000 13 H 1.094338 1.737888 0.000000 14 H 1.083414 1.819438 1.736794 0.000000 15 C 2.955830 3.442293 2.529706 3.828562 0.000000 16 H 3.895799 4.380601 3.585798 4.732094 1.091539 17 H 3.345544 3.882762 2.581589 4.106852 1.088694 18 H 2.895939 3.026185 2.581151 3.926787 1.084230 19 O 4.684859 5.320732 4.901841 5.185452 3.274143 20 H 5.462898 6.031679 5.776224 5.936853 4.163829 21 H 4.894605 5.676508 5.034381 5.244306 3.576517 22 O 2.780940 3.794783 2.604268 2.974015 2.397593 23 H 3.352063 4.332956 2.860548 3.570765 2.455106 16 17 18 19 20 16 H 0.000000 17 H 1.778016 0.000000 18 H 1.766712 1.777743 0.000000 19 O 2.671253 4.098188 3.875252 0.000000 20 H 3.493987 5.022865 4.662498 0.963141 0.000000 21 H 3.043343 4.215837 4.364090 0.962041 1.521876 22 O 2.821020 2.600519 3.273355 3.110347 4.019428 23 H 2.852019 2.256635 3.440029 3.636361 4.571114 21 22 23 21 H 0.000000 22 O 2.830629 0.000000 23 H 3.273214 0.971228 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9774696 1.6054873 1.3924622 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0603632219 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.0259234804 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.65D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000229 -0.001881 -0.000313 Rot= 1.000000 0.000033 0.000066 -0.000113 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1543. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 1542 701. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1543. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1524 860. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -388.135468227 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22076734D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.37D-01 2.10D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.87D-02 3.23D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.81D-04 2.04D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 1.08D-06 1.07D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.85D-09 3.29D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 2.32D-12 1.59D-07. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 2.51D-15 4.70D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25330 -19.14721 -10.35918 -10.24623 -10.21736 Alpha occ. eigenvalues -- -10.21310 -10.18631 -10.18305 -1.17728 -1.03229 Alpha occ. eigenvalues -- -0.89025 -0.80179 -0.73788 -0.72560 -0.70492 Alpha occ. eigenvalues -- -0.62438 -0.56196 -0.55332 -0.52882 -0.52031 Alpha occ. eigenvalues -- -0.47925 -0.47177 -0.44497 -0.43925 -0.43773 Alpha occ. eigenvalues -- -0.41563 -0.41487 -0.40837 -0.39725 -0.39003 Alpha occ. eigenvalues -- -0.37186 -0.36084 -0.33744 Alpha virt. eigenvalues -- -0.09897 -0.00499 0.02354 0.04069 0.05508 Alpha virt. eigenvalues -- 0.06236 0.07174 0.08053 0.08694 0.09023 Alpha virt. eigenvalues -- 0.09866 0.10805 0.11058 0.12214 0.12725 Alpha virt. eigenvalues -- 0.13411 0.14769 0.14963 0.15861 0.17364 Alpha virt. eigenvalues -- 0.18526 0.20238 0.21229 0.22183 0.22487 Alpha virt. eigenvalues -- 0.24065 0.24919 0.26369 0.27400 0.29181 Alpha virt. eigenvalues -- 0.30215 0.31193 0.31870 0.33619 0.35466 Alpha virt. eigenvalues -- 0.35517 0.37149 0.38102 0.38678 0.38771 Alpha virt. eigenvalues -- 0.40501 0.40861 0.41193 0.41956 0.42390 Alpha virt. eigenvalues -- 0.43136 0.43785 0.44320 0.45076 0.45166 Alpha virt. eigenvalues -- 0.46107 0.47291 0.47459 0.49037 0.49376 Alpha virt. eigenvalues -- 0.50692 0.50983 0.52233 0.52761 0.53982 Alpha virt. eigenvalues -- 0.54355 0.56198 0.58801 0.59740 0.61391 Alpha virt. eigenvalues -- 0.63333 0.64109 0.66503 0.69462 0.71026 Alpha virt. eigenvalues -- 0.71798 0.72987 0.73797 0.78765 0.79167 Alpha virt. eigenvalues -- 0.79860 0.81132 0.81969 0.83007 0.85307 Alpha virt. eigenvalues -- 0.85891 0.87027 0.89575 0.90995 0.92134 Alpha virt. eigenvalues -- 0.92174 0.92794 0.93869 0.94999 0.95820 Alpha virt. eigenvalues -- 0.97571 0.98350 0.99023 1.01255 1.02504 Alpha virt. eigenvalues -- 1.03302 1.04095 1.05271 1.07478 1.08460 Alpha virt. eigenvalues -- 1.09047 1.10353 1.11849 1.14350 1.15315 Alpha virt. eigenvalues -- 1.17409 1.17930 1.19714 1.20945 1.21805 Alpha virt. eigenvalues -- 1.21882 1.22892 1.24723 1.26351 1.27285 Alpha virt. eigenvalues -- 1.28308 1.29393 1.30453 1.32286 1.32844 Alpha virt. eigenvalues -- 1.34070 1.36190 1.38690 1.40100 1.40905 Alpha virt. eigenvalues -- 1.41617 1.42827 1.43221 1.46718 1.47021 Alpha virt. eigenvalues -- 1.47943 1.48242 1.49969 1.51000 1.51548 Alpha virt. eigenvalues -- 1.53312 1.53901 1.54992 1.56396 1.57607 Alpha virt. eigenvalues -- 1.58638 1.60865 1.61570 1.62188 1.65401 Alpha virt. eigenvalues -- 1.66491 1.66685 1.69174 1.70251 1.72061 Alpha virt. eigenvalues -- 1.77155 1.78043 1.79480 1.81140 1.85827 Alpha virt. eigenvalues -- 1.89999 1.91182 1.93111 1.94010 1.95311 Alpha virt. eigenvalues -- 1.97922 1.99785 2.02248 2.03892 2.07123 Alpha virt. eigenvalues -- 2.09051 2.13576 2.16708 2.19371 2.20954 Alpha virt. eigenvalues -- 2.22999 2.25502 2.29736 2.31540 2.38268 Alpha virt. eigenvalues -- 2.40974 2.43262 2.44045 2.46724 2.49377 Alpha virt. eigenvalues -- 2.50418 2.51316 2.53371 2.55028 2.56827 Alpha virt. eigenvalues -- 2.58265 2.59967 2.60999 2.62560 2.63687 Alpha virt. eigenvalues -- 2.65446 2.67232 2.70334 2.71826 2.72728 Alpha virt. eigenvalues -- 2.74394 2.75342 2.78136 2.78757 2.79795 Alpha virt. eigenvalues -- 2.81408 2.83301 2.84046 2.85363 2.87224 Alpha virt. eigenvalues -- 2.89750 2.89905 2.91685 2.94475 2.95055 Alpha virt. eigenvalues -- 2.96090 2.96378 2.99451 2.99835 3.00811 Alpha virt. eigenvalues -- 3.01681 3.03330 3.04232 3.05120 3.06811 Alpha virt. eigenvalues -- 3.06974 3.09107 3.11331 3.13833 3.14960 Alpha virt. eigenvalues -- 3.15250 3.16202 3.17833 3.20226 3.20467 Alpha virt. eigenvalues -- 3.21697 3.23322 3.25563 3.25822 3.26453 Alpha virt. eigenvalues -- 3.27524 3.29306 3.29720 3.30577 3.32561 Alpha virt. eigenvalues -- 3.33750 3.34211 3.34624 3.34858 3.36529 Alpha virt. eigenvalues -- 3.38037 3.39843 3.40566 3.41315 3.42030 Alpha virt. eigenvalues -- 3.43688 3.45709 3.46552 3.47437 3.49843 Alpha virt. eigenvalues -- 3.50678 3.51347 3.52778 3.54981 3.55302 Alpha virt. eigenvalues -- 3.56222 3.57595 3.60093 3.61486 3.62724 Alpha virt. eigenvalues -- 3.63847 3.65072 3.66299 3.67288 3.68195 Alpha virt. eigenvalues -- 3.69428 3.70836 3.72830 3.73664 3.74061 Alpha virt. eigenvalues -- 3.75845 3.76800 3.79741 3.81107 3.82190 Alpha virt. eigenvalues -- 3.85553 3.86233 3.87551 3.88022 3.89693 Alpha virt. eigenvalues -- 3.91244 3.93317 3.95390 3.96563 3.96802 Alpha virt. eigenvalues -- 3.98770 3.99795 4.00188 4.02545 4.03019 Alpha virt. eigenvalues -- 4.04432 4.04642 4.06647 4.07236 4.08041 Alpha virt. eigenvalues -- 4.09097 4.10040 4.10493 4.11443 4.12202 Alpha virt. eigenvalues -- 4.13035 4.14346 4.14588 4.15955 4.17090 Alpha virt. eigenvalues -- 4.18279 4.19077 4.20044 4.20861 4.21255 Alpha virt. eigenvalues -- 4.23702 4.25051 4.28289 4.29795 4.31570 Alpha virt. eigenvalues -- 4.33005 4.35084 4.37398 4.39731 4.41269 Alpha virt. eigenvalues -- 4.42918 4.47956 4.48824 4.50199 4.54246 Alpha virt. eigenvalues -- 4.55342 4.56734 4.58121 4.60786 4.61440 Alpha virt. eigenvalues -- 4.63200 4.64380 4.64898 4.66709 4.67822 Alpha virt. eigenvalues -- 4.69461 4.70528 4.72241 4.72300 4.74201 Alpha virt. eigenvalues -- 4.76880 4.78046 4.80750 4.83074 4.84028 Alpha virt. eigenvalues -- 4.85438 4.85878 4.91223 4.94972 4.97656 Alpha virt. eigenvalues -- 5.05215 5.06492 5.08319 5.11801 5.13014 Alpha virt. eigenvalues -- 5.16268 5.16851 5.19085 5.19631 5.22505 Alpha virt. eigenvalues -- 5.23258 5.24323 5.26618 5.27613 5.29926 Alpha virt. eigenvalues -- 5.30886 5.31943 5.34860 5.35419 5.37836 Alpha virt. eigenvalues -- 5.40153 5.41476 5.43003 5.43372 5.44856 Alpha virt. eigenvalues -- 5.47492 5.48847 5.49889 5.56046 5.57964 Alpha virt. eigenvalues -- 5.58628 5.60677 5.62613 5.63542 5.65570 Alpha virt. eigenvalues -- 5.68163 5.70078 5.71049 5.74828 5.77497 Alpha virt. eigenvalues -- 5.87534 6.02147 6.11790 6.13346 6.39229 Alpha virt. eigenvalues -- 6.41876 6.42354 6.53127 6.53882 6.56620 Alpha virt. eigenvalues -- 6.60283 6.71083 6.75521 6.79135 6.81778 Alpha virt. eigenvalues -- 6.90212 7.01932 7.37324 7.38651 7.39838 Alpha virt. eigenvalues -- 7.43266 7.67148 22.87704 23.12528 23.57996 Alpha virt. eigenvalues -- 23.65753 23.72858 23.78698 43.72964 44.12867 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.067529 0.205098 0.318810 -0.038356 -0.043215 -0.014861 2 C 0.205098 4.949351 -0.029555 0.009974 -0.004506 -0.012044 3 C 0.318810 -0.029555 4.888139 0.416138 0.417694 0.401489 4 H -0.038356 0.009974 0.416138 0.558656 -0.021031 -0.021439 5 H -0.043215 -0.004506 0.417694 -0.021031 0.549849 -0.018073 6 H -0.014861 -0.012044 0.401489 -0.021439 -0.018073 0.560052 7 C 0.312428 -0.042133 -0.065145 -0.012071 -0.005060 0.009322 8 H -0.003414 -0.021965 0.008675 0.000019 -0.000052 -0.000377 9 H -0.060492 0.003549 -0.005968 -0.000338 0.002814 0.000070 10 H -0.045129 0.013599 -0.009447 0.002918 0.000068 0.000070 11 C 0.259913 0.004777 -0.027507 -0.005379 0.005967 -0.006433 12 H -0.029825 0.003787 -0.008638 0.001462 0.000133 0.000145 13 H -0.046818 0.010976 0.001691 0.000091 -0.000333 0.000711 14 H -0.025477 -0.004340 0.004773 0.000365 -0.000259 -0.000152 15 C -0.052223 0.328492 -0.014365 0.000191 -0.000230 -0.001225 16 H 0.004551 -0.033352 0.000565 0.000042 0.000156 -0.000455 17 H 0.003092 -0.020714 0.000999 0.000013 -0.000071 0.000128 18 H 0.016590 -0.046434 -0.009398 0.000378 0.000065 0.000271 19 O -0.034689 0.048560 -0.009101 0.000209 0.010627 0.000048 20 H 0.001734 -0.003703 0.000314 -0.000018 -0.000904 0.000008 21 H -0.000614 -0.003979 0.000855 -0.000037 -0.000620 -0.000010 22 O -0.070291 0.405319 0.001260 -0.000162 0.000077 -0.000025 23 H 0.011780 -0.032267 -0.000421 0.000030 -0.000032 -0.000007 7 8 9 10 11 12 1 C 0.312428 -0.003414 -0.060492 -0.045129 0.259913 -0.029825 2 C -0.042133 -0.021965 0.003549 0.013599 0.004777 0.003787 3 C -0.065145 0.008675 -0.005968 -0.009447 -0.027507 -0.008638 4 H -0.012071 0.000019 -0.000338 0.002918 -0.005379 0.001462 5 H -0.005060 -0.000052 0.002814 0.000068 0.005967 0.000133 6 H 0.009322 -0.000377 0.000070 0.000070 -0.006433 0.000145 7 C 4.908515 0.397108 0.414236 0.417398 -0.021945 0.001794 8 H 0.397108 0.552018 -0.020529 -0.019679 -0.006191 0.000006 9 H 0.414236 -0.020529 0.561745 -0.018209 0.005072 -0.000253 10 H 0.417398 -0.019679 -0.018209 0.552439 -0.005078 0.000605 11 C -0.021945 -0.006191 0.005072 -0.005078 4.886567 0.401242 12 H 0.001794 0.000006 -0.000253 0.000605 0.401242 0.536687 13 H 0.003957 0.000268 -0.000338 0.000120 0.397554 -0.015908 14 H -0.010570 0.001720 0.000232 0.000206 0.411933 -0.014766 15 C 0.004083 -0.000699 0.002059 -0.000037 -0.005518 -0.001426 16 H -0.000185 0.000008 -0.000249 -0.000029 0.002263 -0.000089 17 H -0.000488 -0.000008 -0.000030 0.000018 -0.004493 0.000375 18 H 0.000690 -0.000038 -0.000073 -0.000043 -0.000320 -0.000408 19 O -0.007731 -0.000674 0.020304 0.000528 -0.000260 -0.000010 20 H -0.000471 0.000009 0.000424 0.000014 -0.000018 0.000001 21 H -0.000039 0.000085 -0.000220 0.000002 0.000082 -0.000003 22 O -0.000889 0.008353 0.000237 0.000075 -0.009395 0.000809 23 H -0.000492 -0.000269 -0.000147 0.000025 -0.002064 0.000127 13 14 15 16 17 18 1 C -0.046818 -0.025477 -0.052223 0.004551 0.003092 0.016590 2 C 0.010976 -0.004340 0.328492 -0.033352 -0.020714 -0.046434 3 C 0.001691 0.004773 -0.014365 0.000565 0.000999 -0.009398 4 H 0.000091 0.000365 0.000191 0.000042 0.000013 0.000378 5 H -0.000333 -0.000259 -0.000230 0.000156 -0.000071 0.000065 6 H 0.000711 -0.000152 -0.001225 -0.000455 0.000128 0.000271 7 C 0.003957 -0.010570 0.004083 -0.000185 -0.000488 0.000690 8 H 0.000268 0.001720 -0.000699 0.000008 -0.000008 -0.000038 9 H -0.000338 0.000232 0.002059 -0.000249 -0.000030 -0.000073 10 H 0.000120 0.000206 -0.000037 -0.000029 0.000018 -0.000043 11 C 0.397554 0.411933 -0.005518 0.002263 -0.004493 -0.000320 12 H -0.015908 -0.014766 -0.001426 -0.000089 0.000375 -0.000408 13 H 0.554530 -0.015888 -0.008214 0.000778 -0.002379 -0.000904 14 H -0.015888 0.517889 0.000775 -0.000073 0.000222 -0.000018 15 C -0.008214 0.000775 4.848199 0.379613 0.399634 0.414039 16 H 0.000778 -0.000073 0.379613 0.497955 -0.009452 -0.010611 17 H -0.002379 0.000222 0.399634 -0.009452 0.517313 -0.016607 18 H -0.000904 -0.000018 0.414039 -0.010611 -0.016607 0.526301 19 O -0.000025 -0.000008 -0.018322 0.019038 0.000521 -0.000024 20 H 0.000001 0.000001 0.001271 -0.000752 -0.000018 -0.000009 21 H 0.000011 -0.000003 0.000987 -0.001461 -0.000100 0.000029 22 O -0.002725 0.002566 -0.046826 -0.000781 -0.004398 0.003245 23 H -0.000251 0.000135 -0.008239 0.000067 0.005087 0.000468 19 20 21 22 23 1 C -0.034689 0.001734 -0.000614 -0.070291 0.011780 2 C 0.048560 -0.003703 -0.003979 0.405319 -0.032267 3 C -0.009101 0.000314 0.000855 0.001260 -0.000421 4 H 0.000209 -0.000018 -0.000037 -0.000162 0.000030 5 H 0.010627 -0.000904 -0.000620 0.000077 -0.000032 6 H 0.000048 0.000008 -0.000010 -0.000025 -0.000007 7 C -0.007731 -0.000471 -0.000039 -0.000889 -0.000492 8 H -0.000674 0.000009 0.000085 0.008353 -0.000269 9 H 0.020304 0.000424 -0.000220 0.000237 -0.000147 10 H 0.000528 0.000014 0.000002 0.000075 0.000025 11 C -0.000260 -0.000018 0.000082 -0.009395 -0.002064 12 H -0.000010 0.000001 -0.000003 0.000809 0.000127 13 H -0.000025 0.000001 0.000011 -0.002725 -0.000251 14 H -0.000008 0.000001 -0.000003 0.002566 0.000135 15 C -0.018322 0.001271 0.000987 -0.046826 -0.008239 16 H 0.019038 -0.000752 -0.001461 -0.000781 0.000067 17 H 0.000521 -0.000018 -0.000100 -0.004398 0.005087 18 H -0.000024 -0.000009 0.000029 0.003245 0.000468 19 O 7.764541 0.313635 0.303592 -0.006964 -0.000049 20 H 0.313635 0.483035 -0.010738 0.000247 0.000016 21 H 0.303592 -0.010738 0.479076 0.004350 -0.000086 22 O -0.006964 0.000247 0.004350 7.565290 0.321498 23 H -0.000049 0.000016 -0.000086 0.321498 0.437638 Mulliken charges: 1 1 C 0.263880 2 C 0.271508 3 C -0.281858 4 H 0.108345 5 H 0.106936 6 H 0.102785 7 C -0.302314 8 H 0.105628 9 H 0.096105 10 H 0.109567 11 C -0.280769 12 H 0.124153 13 H 0.123096 14 H 0.130738 15 C -0.222016 16 H 0.152451 17 H 0.131356 18 H 0.122811 19 O -0.403750 20 H 0.215922 21 H 0.228839 22 O -0.170868 23 H 0.267454 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263880 2 C 0.271508 3 C 0.036208 7 C 0.008986 11 C 0.097218 15 C 0.184603 19 O 0.041012 22 O 0.096586 APT charges: 1 1 C 0.254615 2 C 0.032068 3 C -1.028489 4 H 0.440381 5 H 0.299858 6 H 0.329414 7 C -1.067415 8 H 0.350938 9 H 0.278330 10 H 0.449015 11 C -1.053915 12 H 0.421740 13 H 0.303705 14 H 0.436630 15 C -0.967172 16 H 0.359072 17 H 0.511830 18 H 0.312278 19 O -1.147914 20 H 0.742722 21 H 0.431321 22 O -0.413722 23 H 0.724710 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.254615 2 C 0.032068 3 C 0.041164 7 C 0.010868 11 C 0.108160 15 C 0.216007 19 O 0.026130 22 O 0.310988 Electronic spatial extent (au): = 1110.0123 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0725 Y= -4.3207 Z= -1.2309 Tot= 4.4932 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7344 YY= -33.9685 ZZ= -44.1281 XY= -1.2568 XZ= 2.7584 YZ= 3.6644 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5426 YY= 3.3085 ZZ= -6.8511 XY= -1.2568 XZ= 2.7584 YZ= 3.6644 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9585 YYY= -21.9845 ZZZ= 11.0435 XYY= 5.9726 XXY= 3.9406 XXZ= -4.4315 XZZ= 1.0599 YZZ= -5.7345 YYZ= -5.8347 XYZ= -3.4310 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.7765 YYYY= -403.4956 ZZZZ= -324.2604 XXXY= -31.8965 XXXZ= 18.2296 YYYX= -31.6397 YYYZ= 36.8267 ZZZX= 1.3541 ZZZY= 16.2396 XXYY= -167.5481 XXZZ= -134.4871 YYZZ= -114.1109 XXYZ= 15.9614 YYXZ= 1.0324 ZZXY= -5.0218 N-N= 4.360259234804D+02 E-N=-1.764943642539D+03 KE= 3.860978167061D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.616 4.200 116.404 0.971 3.358 112.059 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15650 LenP2D= 32162. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001782052 -0.000415858 -0.000265698 2 6 -0.000843532 -0.000722883 0.000043144 3 6 0.000675384 -0.000826600 -0.000354262 4 1 0.000463769 -0.000743626 -0.000236968 5 1 0.000619424 -0.001515211 -0.001114677 6 1 0.000796570 -0.000578695 -0.000219035 7 6 0.000877051 -0.000659719 -0.000023095 8 1 0.000952735 -0.000386850 -0.000158643 9 1 0.000939301 -0.001211859 0.000609911 10 1 0.000840890 -0.000637366 -0.000058071 11 6 0.000779891 0.003333333 0.000217593 12 1 0.001204159 0.004544478 -0.000552215 13 1 0.000576502 0.003538361 0.001075140 14 1 0.001662648 0.003465592 0.000437435 15 6 -0.001385126 -0.000863399 -0.000033543 16 1 -0.001132913 -0.001051695 0.000848867 17 1 -0.001803513 -0.001169221 -0.000182184 18 1 -0.000872429 -0.000668799 -0.000455812 19 8 0.000126704 -0.001321218 -0.000456688 20 1 0.001474077 0.000305852 0.000745110 21 1 -0.001339464 -0.000155230 -0.000721480 22 8 -0.001143185 -0.001070137 0.000270534 23 1 -0.005250993 -0.001189251 0.000584636 ------------------------------------------------------------------- Cartesian Forces: Max 0.005250993 RMS 0.001382020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 15 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.49936 # OF POINTS ALONG THE PATH = 15 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.367837 0.588123 -0.085074 2 6 0 0.110517 -0.848064 -0.188433 3 6 0 0.008536 1.253655 1.244750 4 1 0 0.442219 2.252887 1.253592 5 1 0 -1.072011 1.355484 1.336170 6 1 0 0.381348 0.724695 2.117493 7 6 0 -0.158269 1.436063 -1.244636 8 1 0 0.057423 1.001818 -2.216525 9 1 0 -1.236808 1.557971 -1.149393 10 1 0 0.299473 2.422820 -1.195776 11 6 0 1.952156 0.307475 -0.214508 12 1 0 2.466005 0.810808 0.595014 13 1 0 2.229251 -0.747779 -0.139734 14 1 0 2.267567 0.629346 -1.200148 15 6 0 0.175658 -1.767533 0.962434 16 1 0 -0.857691 -2.013263 1.215180 17 1 0 0.708357 -2.682643 0.708431 18 1 0 0.638958 -1.298466 1.822947 19 8 0 -2.666578 -0.490944 -0.021289 20 1 0 -3.490051 -0.009113 0.110279 21 1 0 -2.759785 -0.893434 -0.890076 22 8 0 -0.004182 -1.315394 -1.383559 23 1 0 0.140072 -2.274512 -1.437142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462713 0.000000 3 C 1.529857 2.545906 0.000000 4 H 2.137521 3.435892 1.089322 0.000000 5 H 2.163779 2.928893 1.089178 1.762114 0.000000 6 H 2.206838 2.804321 1.086493 1.756531 1.766526 7 C 1.529828 2.530818 2.501627 2.696095 2.738974 8 H 2.193304 2.745548 3.470769 3.708767 3.744642 9 H 2.155984 2.920228 2.715771 3.012703 2.499237 10 H 2.145797 3.427700 2.721720 2.459402 3.070982 11 C 1.614181 2.174300 2.608131 2.867028 3.556475 12 H 2.216848 2.985627 2.580199 2.570803 3.655619 13 H 2.291830 2.121665 3.294558 3.760164 4.183341 14 H 2.203194 2.803421 3.386814 3.462458 4.255934 15 C 2.585212 1.474505 3.038949 4.039753 3.383724 16 H 3.155913 2.065247 3.379937 4.459964 3.377725 17 H 3.382826 2.127782 4.033835 4.972673 4.457604 18 H 2.696900 2.127854 2.691666 3.602079 3.194967 19 O 3.221200 2.804947 3.435508 4.338035 2.791887 20 H 3.908729 3.709065 3.888666 4.678307 3.035103 21 H 3.553177 2.955164 4.102570 4.974684 3.586417 22 O 2.334061 1.288363 3.675348 4.459424 3.958633 23 H 3.174059 1.896023 4.433713 5.275290 4.726233 6 7 8 9 10 6 H 0.000000 7 C 3.478669 0.000000 8 H 4.354932 1.086121 0.000000 9 H 3.739695 1.089577 1.767232 0.000000 10 H 3.723988 1.088855 1.766285 1.763597 0.000000 11 C 2.842488 2.605526 2.842568 3.550667 2.858135 12 H 2.582858 3.265283 3.707088 4.160773 3.240275 13 H 3.267720 3.419097 3.477209 4.283626 3.859011 14 H 3.817545 2.556845 2.460995 3.625681 2.662699 15 C 2.754572 3.904573 4.217708 4.184955 4.715110 16 H 3.137801 4.293918 4.658835 4.299842 5.179823 17 H 3.701667 4.639961 4.749140 5.021750 5.464334 18 H 2.060655 4.186082 4.684743 4.529076 4.803739 19 O 3.916889 3.391393 3.803628 2.741335 4.320521 20 H 4.422117 3.876222 4.361258 3.019873 4.688344 21 H 4.640100 3.510008 3.645286 2.897601 4.522174 22 O 4.070376 2.759267 2.463148 3.135351 3.755225 23 H 4.657133 3.727524 3.368770 4.082466 4.706230 11 12 13 14 15 11 C 0.000000 12 H 1.082918 0.000000 13 H 1.093588 1.739281 0.000000 14 H 1.083776 1.815189 1.738510 0.000000 15 C 2.974356 3.468217 2.543996 3.846800 0.000000 16 H 3.914725 4.405330 3.600896 4.752307 1.091821 17 H 3.367441 3.912338 2.603113 4.128326 1.088904 18 H 2.907706 3.048763 2.585421 3.938010 1.084045 19 O 4.691216 5.330835 4.903991 5.195243 3.267368 20 H 5.461074 6.031737 5.772222 5.939278 4.153990 21 H 4.909273 5.693753 5.047248 5.262060 3.579479 22 O 2.797792 3.812782 2.618684 2.996080 2.395925 23 H 3.383067 4.365641 2.894624 3.607602 2.452806 16 17 18 19 20 16 H 0.000000 17 H 1.776899 0.000000 18 H 1.766430 1.778457 0.000000 19 O 2.668029 4.089770 3.870383 0.000000 20 H 3.488086 5.013200 4.652352 0.963110 0.000000 21 H 3.050259 4.217167 4.367608 0.962017 1.521849 22 O 2.822932 2.598750 3.270412 3.102233 4.011136 23 H 2.845802 2.256767 3.439438 3.614283 4.550202 21 22 23 21 H 0.000000 22 O 2.831064 0.000000 23 H 3.258194 0.971385 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9840413 1.6002788 1.3906281 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.9773885755 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.9429358080 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15647 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.70D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000356 -0.002007 -0.000367 Rot= 1.000000 0.000033 0.000080 -0.000133 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7282092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1547. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1547 807. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1547. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 256 242. Error on total polarization charges = 0.00911 SCF Done: E(RB3LYP) = -388.136555594 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22489403D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25483 -19.14749 -10.35990 -10.24522 -10.21768 Alpha occ. eigenvalues -- -10.21149 -10.18595 -10.18271 -1.17866 -1.03256 Alpha occ. eigenvalues -- -0.88961 -0.80215 -0.73718 -0.72575 -0.70506 Alpha occ. eigenvalues -- -0.62425 -0.56249 -0.55361 -0.52881 -0.52070 Alpha occ. eigenvalues -- -0.47865 -0.47121 -0.44509 -0.43939 -0.43822 Alpha occ. eigenvalues -- -0.41656 -0.41512 -0.40805 -0.39660 -0.38888 Alpha occ. eigenvalues -- -0.37134 -0.36157 -0.33770 Alpha virt. eigenvalues -- -0.10085 -0.00524 0.02349 0.04055 0.05561 Alpha virt. eigenvalues -- 0.06275 0.07219 0.08075 0.08712 0.09098 Alpha virt. eigenvalues -- 0.09877 0.10779 0.11050 0.12241 0.12734 Alpha virt. eigenvalues -- 0.13381 0.14770 0.14983 0.15898 0.17367 Alpha virt. eigenvalues -- 0.18561 0.20202 0.21250 0.22238 0.22536 Alpha virt. eigenvalues -- 0.24138 0.24950 0.26436 0.27422 0.29161 Alpha virt. eigenvalues -- 0.30214 0.31215 0.31861 0.33690 0.35397 Alpha virt. eigenvalues -- 0.35531 0.37221 0.38101 0.38676 0.38738 Alpha virt. eigenvalues -- 0.40394 0.40826 0.41184 0.41933 0.42353 Alpha virt. eigenvalues -- 0.43122 0.43735 0.44337 0.45076 0.45218 Alpha virt. eigenvalues -- 0.46159 0.47271 0.47434 0.49074 0.49406 Alpha virt. eigenvalues -- 0.50722 0.51002 0.52231 0.52728 0.53961 Alpha virt. eigenvalues -- 0.54386 0.56210 0.58730 0.59781 0.61295 Alpha virt. eigenvalues -- 0.63329 0.63916 0.66363 0.69428 0.70928 Alpha virt. eigenvalues -- 0.71732 0.73140 0.73912 0.78868 0.79194 Alpha virt. eigenvalues -- 0.79810 0.81057 0.82065 0.83013 0.85352 Alpha virt. eigenvalues -- 0.85922 0.87140 0.89592 0.90989 0.91967 Alpha virt. eigenvalues -- 0.92129 0.92920 0.93875 0.95032 0.95858 Alpha virt. eigenvalues -- 0.97493 0.98280 0.98948 1.01250 1.02480 Alpha virt. eigenvalues -- 1.03288 1.04058 1.05239 1.07479 1.08369 Alpha virt. eigenvalues -- 1.08843 1.10264 1.11852 1.14292 1.15273 Alpha virt. eigenvalues -- 1.17512 1.17906 1.19696 1.20783 1.21641 Alpha virt. eigenvalues -- 1.21917 1.23031 1.24672 1.26250 1.27238 Alpha virt. eigenvalues -- 1.28230 1.29418 1.30467 1.32323 1.32784 Alpha virt. eigenvalues -- 1.33870 1.36006 1.38668 1.40086 1.40902 Alpha virt. eigenvalues -- 1.41713 1.42728 1.43234 1.46708 1.47113 Alpha virt. eigenvalues -- 1.47860 1.48139 1.50007 1.51086 1.51669 Alpha virt. eigenvalues -- 1.53463 1.53840 1.54941 1.56408 1.57457 Alpha virt. eigenvalues -- 1.58715 1.60855 1.61653 1.62135 1.65339 Alpha virt. eigenvalues -- 1.66368 1.66799 1.69232 1.70287 1.72255 Alpha virt. eigenvalues -- 1.77145 1.78008 1.79300 1.81009 1.85776 Alpha virt. eigenvalues -- 1.90090 1.91121 1.93022 1.93989 1.95486 Alpha virt. eigenvalues -- 1.97866 1.99877 2.02347 2.04076 2.07003 Alpha virt. eigenvalues -- 2.09013 2.13496 2.16688 2.19272 2.20989 Alpha virt. eigenvalues -- 2.22909 2.25305 2.29650 2.31853 2.38302 Alpha virt. eigenvalues -- 2.40965 2.43365 2.43795 2.46623 2.49193 Alpha virt. eigenvalues -- 2.50366 2.51328 2.53226 2.54965 2.56722 Alpha virt. eigenvalues -- 2.58387 2.59784 2.60973 2.62647 2.63708 Alpha virt. eigenvalues -- 2.65536 2.67124 2.70136 2.71993 2.72745 Alpha virt. eigenvalues -- 2.74365 2.75335 2.78063 2.78698 2.79698 Alpha virt. eigenvalues -- 2.81374 2.83234 2.83866 2.85378 2.87275 Alpha virt. eigenvalues -- 2.89637 2.89810 2.91468 2.94263 2.95178 Alpha virt. eigenvalues -- 2.95986 2.96272 2.99255 2.99717 3.00699 Alpha virt. eigenvalues -- 3.01680 3.03325 3.04056 3.05223 3.06754 Alpha virt. eigenvalues -- 3.06960 3.09089 3.11087 3.13963 3.14821 Alpha virt. eigenvalues -- 3.15263 3.16279 3.17857 3.20266 3.20406 Alpha virt. eigenvalues -- 3.21797 3.23221 3.25650 3.26031 3.26519 Alpha virt. eigenvalues -- 3.27539 3.29230 3.29601 3.30456 3.32554 Alpha virt. eigenvalues -- 3.33819 3.34271 3.34483 3.34981 3.36512 Alpha virt. eigenvalues -- 3.37819 3.39796 3.40536 3.41253 3.41953 Alpha virt. eigenvalues -- 3.43675 3.45599 3.46787 3.47506 3.49613 Alpha virt. eigenvalues -- 3.50627 3.51340 3.52946 3.54931 3.55414 Alpha virt. eigenvalues -- 3.56294 3.57613 3.60370 3.61369 3.62929 Alpha virt. eigenvalues -- 3.63789 3.65005 3.66065 3.67043 3.68379 Alpha virt. eigenvalues -- 3.69217 3.70897 3.72599 3.73663 3.74052 Alpha virt. eigenvalues -- 3.75833 3.76874 3.79610 3.81165 3.82203 Alpha virt. eigenvalues -- 3.85471 3.86298 3.87234 3.88125 3.89664 Alpha virt. eigenvalues -- 3.91358 3.93344 3.95302 3.96443 3.96710 Alpha virt. eigenvalues -- 3.98660 3.99802 4.00155 4.02658 4.02943 Alpha virt. eigenvalues -- 4.04490 4.04817 4.06730 4.07364 4.08006 Alpha virt. eigenvalues -- 4.09229 4.10033 4.10500 4.11513 4.12193 Alpha virt. eigenvalues -- 4.12984 4.14358 4.14713 4.16003 4.17064 Alpha virt. eigenvalues -- 4.18275 4.19096 4.20138 4.20938 4.21519 Alpha virt. eigenvalues -- 4.23668 4.25039 4.28245 4.29713 4.31509 Alpha virt. eigenvalues -- 4.33024 4.35140 4.37444 4.39841 4.41256 Alpha virt. eigenvalues -- 4.43033 4.48116 4.49042 4.50303 4.54311 Alpha virt. eigenvalues -- 4.55343 4.56765 4.58003 4.60974 4.61602 Alpha virt. eigenvalues -- 4.63262 4.64436 4.64961 4.66717 4.67759 Alpha virt. eigenvalues -- 4.69558 4.70537 4.72062 4.72316 4.73969 Alpha virt. eigenvalues -- 4.76725 4.78007 4.80801 4.83093 4.83749 Alpha virt. eigenvalues -- 4.85457 4.86198 4.91122 4.94625 4.97393 Alpha virt. eigenvalues -- 5.05095 5.06557 5.08677 5.11791 5.13030 Alpha virt. eigenvalues -- 5.16393 5.16820 5.19229 5.19604 5.22574 Alpha virt. eigenvalues -- 5.23174 5.24215 5.26566 5.27401 5.30001 Alpha virt. eigenvalues -- 5.30989 5.31792 5.34919 5.35510 5.37903 Alpha virt. eigenvalues -- 5.40208 5.41468 5.42917 5.43411 5.44987 Alpha virt. eigenvalues -- 5.47553 5.48834 5.49784 5.56032 5.57829 Alpha virt. eigenvalues -- 5.58543 5.60911 5.62645 5.63456 5.65540 Alpha virt. eigenvalues -- 5.68226 5.70075 5.70986 5.74761 5.77016 Alpha virt. eigenvalues -- 5.87684 6.01722 6.11517 6.13194 6.39230 Alpha virt. eigenvalues -- 6.41578 6.42226 6.52997 6.53788 6.56452 Alpha virt. eigenvalues -- 6.60245 6.71096 6.75538 6.79241 6.81393 Alpha virt. eigenvalues -- 6.90138 7.01908 7.37228 7.38579 7.39775 Alpha virt. eigenvalues -- 7.43294 7.67137 22.87435 23.12084 23.57762 Alpha virt. eigenvalues -- 23.65943 23.72409 23.78819 43.72940 44.12363 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.059373 0.209974 0.318491 -0.038248 -0.043111 -0.015108 2 C 0.209974 4.941441 -0.028830 0.009980 -0.004507 -0.012118 3 C 0.318491 -0.028830 4.889797 0.415801 0.417984 0.401809 4 H -0.038248 0.009980 0.415801 0.559287 -0.020901 -0.021483 5 H -0.043111 -0.004507 0.417984 -0.020901 0.549860 -0.018081 6 H -0.015108 -0.012118 0.401809 -0.021483 -0.018081 0.559908 7 C 0.312775 -0.042416 -0.064870 -0.012060 -0.005274 0.009355 8 H -0.003864 -0.021835 0.008681 0.000019 -0.000052 -0.000378 9 H -0.060061 0.003361 -0.006137 -0.000336 0.002871 0.000071 10 H -0.045094 0.013562 -0.009420 0.002895 0.000084 0.000069 11 C 0.262604 0.003710 -0.028014 -0.005488 0.006025 -0.006407 12 H -0.030221 0.003653 -0.008878 0.001495 0.000149 0.000134 13 H -0.047138 0.010224 0.001638 0.000090 -0.000339 0.000739 14 H -0.026445 -0.003891 0.004956 0.000366 -0.000266 -0.000158 15 C -0.051836 0.328382 -0.014588 0.000200 -0.000273 -0.001182 16 H 0.004617 -0.032480 0.000528 0.000044 0.000136 -0.000455 17 H 0.002933 -0.020912 0.001014 0.000012 -0.000070 0.000130 18 H 0.016578 -0.046361 -0.009408 0.000374 0.000066 0.000280 19 O -0.033718 0.048126 -0.009098 0.000210 0.010547 0.000053 20 H 0.001695 -0.003689 0.000306 -0.000019 -0.000896 0.000008 21 H -0.000634 -0.003863 0.000848 -0.000036 -0.000616 -0.000011 22 O -0.070213 0.407186 0.001303 -0.000163 0.000079 -0.000026 23 H 0.011740 -0.032223 -0.000430 0.000030 -0.000032 -0.000007 7 8 9 10 11 12 1 C 0.312775 -0.003864 -0.060061 -0.045094 0.262604 -0.030221 2 C -0.042416 -0.021835 0.003361 0.013562 0.003710 0.003653 3 C -0.064870 0.008681 -0.006137 -0.009420 -0.028014 -0.008878 4 H -0.012060 0.000019 -0.000336 0.002895 -0.005488 0.001495 5 H -0.005274 -0.000052 0.002871 0.000084 0.006025 0.000149 6 H 0.009355 -0.000378 0.000071 0.000069 -0.006407 0.000134 7 C 4.910140 0.397368 0.414264 0.417259 -0.022961 0.001873 8 H 0.397368 0.552269 -0.020533 -0.019743 -0.006164 0.000000 9 H 0.414264 -0.020533 0.561860 -0.018077 0.005115 -0.000258 10 H 0.417259 -0.019743 -0.018077 0.552800 -0.005142 0.000608 11 C -0.022961 -0.006164 0.005115 -0.005142 4.883967 0.402128 12 H 0.001873 0.000000 -0.000258 0.000608 0.402128 0.538645 13 H 0.004130 0.000276 -0.000347 0.000114 0.398273 -0.015968 14 H -0.010845 0.001750 0.000243 0.000184 0.412418 -0.015480 15 C 0.004038 -0.000709 0.002092 -0.000040 -0.005055 -0.001360 16 H -0.000185 0.000007 -0.000252 -0.000027 0.002111 -0.000079 17 H -0.000475 -0.000008 -0.000030 0.000018 -0.004172 0.000345 18 H 0.000693 -0.000037 -0.000074 -0.000044 -0.000509 -0.000366 19 O -0.007831 -0.000664 0.020272 0.000524 -0.000279 -0.000009 20 H -0.000488 0.000008 0.000446 0.000014 -0.000017 0.000001 21 H -0.000050 0.000083 -0.000203 0.000003 0.000076 -0.000003 22 O -0.000815 0.008265 0.000225 0.000073 -0.008334 0.000739 23 H -0.000489 -0.000267 -0.000147 0.000024 -0.001973 0.000118 13 14 15 16 17 18 1 C -0.047138 -0.026445 -0.051836 0.004617 0.002933 0.016578 2 C 0.010224 -0.003891 0.328382 -0.032480 -0.020912 -0.046361 3 C 0.001638 0.004956 -0.014588 0.000528 0.001014 -0.009408 4 H 0.000090 0.000366 0.000200 0.000044 0.000012 0.000374 5 H -0.000339 -0.000266 -0.000273 0.000136 -0.000070 0.000066 6 H 0.000739 -0.000158 -0.001182 -0.000455 0.000130 0.000280 7 C 0.004130 -0.010845 0.004038 -0.000185 -0.000475 0.000693 8 H 0.000276 0.001750 -0.000709 0.000007 -0.000008 -0.000037 9 H -0.000347 0.000243 0.002092 -0.000252 -0.000030 -0.000074 10 H 0.000114 0.000184 -0.000040 -0.000027 0.000018 -0.000044 11 C 0.398273 0.412418 -0.005055 0.002111 -0.004172 -0.000509 12 H -0.015968 -0.015480 -0.001360 -0.000079 0.000345 -0.000366 13 H 0.555751 -0.016006 -0.007632 0.000742 -0.002378 -0.000814 14 H -0.016006 0.520675 0.000685 -0.000068 0.000212 -0.000020 15 C -0.007632 0.000685 4.848406 0.379065 0.399734 0.413893 16 H 0.000742 -0.000068 0.379065 0.496630 -0.009352 -0.010502 17 H -0.002378 0.000212 0.399734 -0.009352 0.516431 -0.016626 18 H -0.000814 -0.000020 0.413893 -0.010502 -0.016626 0.526311 19 O -0.000024 -0.000008 -0.018310 0.018941 0.000526 -0.000021 20 H 0.000001 0.000001 0.001283 -0.000750 -0.000019 -0.000009 21 H 0.000010 -0.000003 0.000975 -0.001444 -0.000098 0.000028 22 O -0.002487 0.002375 -0.047204 -0.000852 -0.004408 0.003262 23 H -0.000275 0.000126 -0.008186 0.000102 0.005033 0.000465 19 20 21 22 23 1 C -0.033718 0.001695 -0.000634 -0.070213 0.011740 2 C 0.048126 -0.003689 -0.003863 0.407186 -0.032223 3 C -0.009098 0.000306 0.000848 0.001303 -0.000430 4 H 0.000210 -0.000019 -0.000036 -0.000163 0.000030 5 H 0.010547 -0.000896 -0.000616 0.000079 -0.000032 6 H 0.000053 0.000008 -0.000011 -0.000026 -0.000007 7 C -0.007831 -0.000488 -0.000050 -0.000815 -0.000489 8 H -0.000664 0.000008 0.000083 0.008265 -0.000267 9 H 0.020272 0.000446 -0.000203 0.000225 -0.000147 10 H 0.000524 0.000014 0.000003 0.000073 0.000024 11 C -0.000279 -0.000017 0.000076 -0.008334 -0.001973 12 H -0.000009 0.000001 -0.000003 0.000739 0.000118 13 H -0.000024 0.000001 0.000010 -0.002487 -0.000275 14 H -0.000008 0.000001 -0.000003 0.002375 0.000126 15 C -0.018310 0.001283 0.000975 -0.047204 -0.008186 16 H 0.018941 -0.000750 -0.001444 -0.000852 0.000102 17 H 0.000526 -0.000019 -0.000098 -0.004408 0.005033 18 H -0.000021 -0.000009 0.000028 0.003262 0.000465 19 O 7.764380 0.313827 0.303740 -0.007121 -0.000048 20 H 0.313827 0.482327 -0.010761 0.000257 0.000016 21 H 0.303740 -0.010761 0.478631 0.004266 -0.000084 22 O -0.007121 0.000257 0.004266 7.559352 0.321342 23 H -0.000048 0.000016 -0.000084 0.321342 0.436967 Mulliken charges: 1 1 C 0.264912 2 C 0.273526 3 C -0.283482 4 H 0.107931 5 H 0.106614 6 H 0.102857 7 C -0.303136 8 H 0.105529 9 H 0.095633 10 H 0.109355 11 C -0.281913 12 H 0.122733 13 H 0.121419 14 H 0.129195 15 C -0.222377 16 H 0.153522 17 H 0.132160 18 H 0.122841 19 O -0.404016 20 H 0.216457 21 H 0.229144 22 O -0.167101 23 H 0.268197 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264912 2 C 0.273526 3 C 0.033920 7 C 0.007380 11 C 0.091434 15 C 0.186147 19 O 0.041585 22 O 0.101096 Electronic spatial extent (au): = 1110.7662 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1806 Y= -4.3801 Z= -1.2350 Tot= 4.5544 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8467 YY= -33.8550 ZZ= -44.1273 XY= -1.1071 XZ= 2.8145 YZ= 3.6829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4296 YY= 3.4213 ZZ= -6.8509 XY= -1.1071 XZ= 2.8145 YZ= 3.6829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.2673 YYY= -22.4502 ZZZ= 11.0285 XYY= 5.6989 XXY= 4.1960 XXZ= -4.3840 XZZ= 0.8064 YZZ= -5.8712 YYZ= -5.8793 XYZ= -3.6167 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.0334 YYYY= -403.0909 ZZZZ= -323.9831 XXXY= -33.5050 XXXZ= 18.2204 YYYX= -32.5691 YYYZ= 37.2050 ZZZX= 1.4519 ZZZY= 16.4288 XXYY= -167.9450 XXZZ= -134.4788 YYZZ= -114.0117 XXYZ= 16.0309 YYXZ= 1.3868 ZZXY= -5.1760 N-N= 4.359429358080D+02 E-N=-1.764777641308D+03 KE= 3.861002148921D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.230 4.290 116.215 0.966 3.294 112.232 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15647 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001407676 -0.000352719 -0.000219827 2 6 -0.000589716 -0.000588438 0.000035786 3 6 0.000560154 -0.000744087 -0.000290970 4 1 0.000312314 -0.000646890 -0.000183706 5 1 0.000503441 -0.001353214 -0.000821748 6 1 0.000717771 -0.000588863 -0.000243221 7 6 0.000750006 -0.000592641 -0.000050526 8 1 0.000865292 -0.000414560 -0.000123925 9 1 0.000781749 -0.001024131 0.000358031 10 1 0.000690217 -0.000562383 -0.000061433 11 6 0.000928100 0.002744829 0.000191449 12 1 0.000777034 0.004156637 -0.000500418 13 1 0.001303357 0.003079765 0.000991543 14 1 0.001386550 0.003017306 0.000369152 15 6 -0.001171293 -0.000702973 -0.000023957 16 1 -0.001053715 -0.000699604 0.000568837 17 1 -0.001672736 -0.001010605 -0.000209166 18 1 -0.000757585 -0.000749607 -0.000266246 19 8 0.000198795 -0.001310590 -0.000433140 20 1 0.001461573 0.000335297 0.000761910 21 1 -0.001329020 -0.000160557 -0.000743720 22 8 -0.001073011 -0.000741378 0.000269267 23 1 -0.004996954 -0.001090593 0.000626025 ------------------------------------------------------------------- Cartesian Forces: Max 0.004996954 RMS 0.001243338 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 16 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 1.59929 # OF POINTS ALONG THE PATH = 16 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.374960 0.586188 -0.086185 2 6 0 0.107676 -0.850927 -0.188310 3 6 0 0.011271 1.249866 1.243362 4 1 0 0.443554 2.249649 1.252754 5 1 0 -1.069567 1.348579 1.332414 6 1 0 0.385024 0.721551 2.116187 7 6 0 -0.154527 1.433042 -1.244981 8 1 0 0.061879 0.999558 -2.217143 9 1 0 -1.232948 1.552869 -1.148027 10 1 0 0.302840 2.419981 -1.196142 11 6 0 1.956964 0.321078 -0.213570 12 1 0 2.469414 0.832213 0.592559 13 1 0 2.237487 -0.732386 -0.134573 14 1 0 2.274416 0.644442 -1.198384 15 6 0 0.169956 -1.770960 0.962258 16 1 0 -0.863165 -2.016187 1.217582 17 1 0 0.699720 -2.687711 0.707272 18 1 0 0.635188 -1.302610 1.821918 19 8 0 -2.665182 -0.497988 -0.023477 20 1 0 -3.482399 -0.007151 0.114434 21 1 0 -2.766883 -0.894352 -0.894222 22 8 0 -0.009805 -1.318106 -1.381951 23 1 0 0.114127 -2.280639 -1.433774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465323 0.000000 3 C 1.529848 2.544074 0.000000 4 H 2.136484 3.435557 1.089277 0.000000 5 H 2.163405 2.921700 1.088983 1.762897 0.000000 6 H 2.206551 2.803626 1.086568 1.756139 1.767285 7 C 1.529812 2.530181 2.500579 2.695038 2.736311 8 H 2.193143 2.746371 3.469915 3.707909 3.741837 9 H 2.155771 2.914887 2.712680 3.009969 2.494196 10 H 2.144761 3.428214 2.721280 2.458842 3.070016 11 C 1.609114 2.189544 2.602118 2.856554 3.550452 12 H 2.215391 3.003419 2.576906 2.559119 3.652178 13 H 2.282539 2.133784 3.283910 3.746385 4.173616 14 H 2.201888 2.819776 3.383856 3.454970 4.252407 15 C 2.587935 1.474499 3.038024 4.040364 3.377122 16 H 3.163087 2.068066 3.381184 4.461626 3.373046 17 H 3.384296 2.127524 4.033096 4.974002 4.451159 18 H 2.697431 2.126806 2.690563 3.602667 3.189765 19 O 3.228287 2.800085 3.438498 4.340796 2.791816 20 H 3.907880 3.700305 3.880760 4.669264 3.023779 21 H 3.565964 2.960285 4.109145 4.980076 3.587413 22 O 2.335249 1.287181 3.672491 4.458259 3.949946 23 H 3.178479 1.896127 4.431941 5.277259 4.714250 6 7 8 9 10 6 H 0.000000 7 C 3.477756 0.000000 8 H 4.354246 1.086204 0.000000 9 H 3.736845 1.089381 1.767977 0.000000 10 H 3.723297 1.088862 1.765816 1.764325 0.000000 11 C 2.838863 2.599744 2.840068 3.544864 2.847274 12 H 2.584254 3.259236 3.703870 4.154091 3.227150 13 H 3.257525 3.412304 3.474190 4.277078 3.848013 14 H 3.816035 2.554178 2.461564 3.623448 2.653234 15 C 2.755071 3.904206 4.218535 4.179627 4.715966 16 H 3.140171 4.296925 4.663450 4.297791 5.183167 17 H 3.702316 4.639142 4.749210 5.015961 5.465256 18 H 2.060680 4.184890 4.684300 4.523744 4.803834 19 O 3.920356 3.394751 3.806794 2.742612 4.324216 20 H 4.415313 3.872583 4.360232 3.014548 4.683654 21 H 4.648465 3.516276 3.652247 2.899356 4.527600 22 O 4.068544 2.758354 2.464599 3.129424 3.755738 23 H 4.657118 3.728169 3.372846 4.073333 4.710404 11 12 13 14 15 11 C 0.000000 12 H 1.083378 0.000000 13 H 1.093032 1.740828 0.000000 14 H 1.084065 1.811286 1.740320 0.000000 15 C 2.992088 3.492950 2.560539 3.864103 0.000000 16 H 3.932446 4.428332 3.618081 4.770771 1.092092 17 H 3.388426 3.941427 2.626162 4.149029 1.089082 18 H 2.920045 3.071348 2.592368 3.949721 1.083886 19 O 4.698004 5.339758 4.909526 5.204342 3.260389 20 H 5.459120 6.029695 5.771055 5.940453 4.143613 21 H 4.924966 5.710548 5.064289 5.279687 3.583292 22 O 2.814288 3.830025 2.636160 3.017110 2.394306 23 H 3.413778 4.398097 2.931497 3.643948 2.450277 16 17 18 19 20 16 H 0.000000 17 H 1.775942 0.000000 18 H 1.766204 1.779075 0.000000 19 O 2.663160 4.080618 3.865920 0.000000 20 H 3.480453 5.002697 4.642009 0.963216 0.000000 21 H 3.056530 4.218798 4.372434 0.962105 1.521998 22 O 2.823670 2.596940 3.268184 3.093392 4.002085 23 H 2.838085 2.256702 3.439124 3.590451 4.527770 21 22 23 21 H 0.000000 22 O 2.831771 0.000000 23 H 3.242395 0.971861 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9908062 1.5949674 1.3888632 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8861027799 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.8516443295 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15646 LenP2D= 32147. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.75D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000455 -0.002062 -0.000373 Rot= 1.000000 0.000026 0.000083 -0.000152 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 2.35D-15 for 1523 712. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 1555. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 1511 581. Error on total polarization charges = 0.00913 SCF Done: E(RB3LYP) = -388.137539974 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22838379D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25612 -19.14776 -10.36040 -10.24437 -10.21791 Alpha occ. eigenvalues -- -10.21011 -10.18566 -10.18243 -1.17978 -1.03275 Alpha occ. eigenvalues -- -0.88895 -0.80243 -0.73655 -0.72580 -0.70517 Alpha occ. eigenvalues -- -0.62408 -0.56292 -0.55381 -0.52870 -0.52104 Alpha occ. eigenvalues -- -0.47812 -0.47066 -0.44520 -0.43947 -0.43866 Alpha occ. eigenvalues -- -0.41735 -0.41530 -0.40781 -0.39602 -0.38795 Alpha occ. eigenvalues -- -0.37087 -0.36211 -0.33792 Alpha virt. eigenvalues -- -0.10235 -0.00549 0.02342 0.04039 0.05589 Alpha virt. eigenvalues -- 0.06310 0.07257 0.08089 0.08729 0.09160 Alpha virt. eigenvalues -- 0.09885 0.10753 0.11045 0.12271 0.12732 Alpha virt. eigenvalues -- 0.13363 0.14764 0.14996 0.15935 0.17368 Alpha virt. eigenvalues -- 0.18587 0.20168 0.21277 0.22284 0.22576 Alpha virt. eigenvalues -- 0.24200 0.24984 0.26496 0.27443 0.29134 Alpha virt. eigenvalues -- 0.30212 0.31229 0.31851 0.33741 0.35334 Alpha virt. eigenvalues -- 0.35551 0.37296 0.38095 0.38675 0.38716 Alpha virt. eigenvalues -- 0.40289 0.40781 0.41168 0.41897 0.42322 Alpha virt. eigenvalues -- 0.43114 0.43691 0.44341 0.45076 0.45280 Alpha virt. eigenvalues -- 0.46202 0.47227 0.47426 0.49108 0.49431 Alpha virt. eigenvalues -- 0.50751 0.51017 0.52243 0.52686 0.53946 Alpha virt. eigenvalues -- 0.54407 0.56236 0.58662 0.59819 0.61202 Alpha virt. eigenvalues -- 0.63326 0.63758 0.66221 0.69373 0.70843 Alpha virt. eigenvalues -- 0.71693 0.73295 0.74047 0.78937 0.79231 Alpha virt. eigenvalues -- 0.79756 0.81004 0.82151 0.83025 0.85355 Alpha virt. eigenvalues -- 0.85929 0.87266 0.89611 0.90964 0.91762 Alpha virt. eigenvalues -- 0.92095 0.93017 0.93871 0.95045 0.95884 Alpha virt. eigenvalues -- 0.97437 0.98212 0.98874 1.01253 1.02454 Alpha virt. eigenvalues -- 1.03276 1.04045 1.05205 1.07469 1.08276 Alpha virt. eigenvalues -- 1.08670 1.10190 1.11839 1.14262 1.15246 Alpha virt. eigenvalues -- 1.17582 1.17898 1.19689 1.20637 1.21424 Alpha virt. eigenvalues -- 1.22011 1.23185 1.24606 1.26131 1.27175 Alpha virt. eigenvalues -- 1.28145 1.29430 1.30472 1.32363 1.32731 Alpha virt. eigenvalues -- 1.33696 1.35832 1.38649 1.40078 1.40865 Alpha virt. eigenvalues -- 1.41793 1.42627 1.43241 1.46692 1.47180 Alpha virt. eigenvalues -- 1.47743 1.48041 1.50026 1.51167 1.51781 Alpha virt. eigenvalues -- 1.53598 1.53803 1.54883 1.56415 1.57343 Alpha virt. eigenvalues -- 1.58804 1.60841 1.61707 1.62081 1.65318 Alpha virt. eigenvalues -- 1.66218 1.66913 1.69290 1.70298 1.72456 Alpha virt. eigenvalues -- 1.77110 1.77971 1.79125 1.80904 1.85726 Alpha virt. eigenvalues -- 1.90151 1.91065 1.92906 1.93941 1.95661 Alpha virt. eigenvalues -- 1.97807 1.99945 2.02403 2.04249 2.06911 Alpha virt. eigenvalues -- 2.08938 2.13462 2.16679 2.19201 2.21037 Alpha virt. eigenvalues -- 2.22836 2.25144 2.29556 2.32114 2.38324 Alpha virt. eigenvalues -- 2.40883 2.43318 2.43741 2.46551 2.49020 Alpha virt. eigenvalues -- 2.50300 2.51335 2.53070 2.54895 2.56650 Alpha virt. eigenvalues -- 2.58499 2.59571 2.60955 2.62693 2.63741 Alpha virt. eigenvalues -- 2.65606 2.67034 2.69976 2.72127 2.72773 Alpha virt. eigenvalues -- 2.74329 2.75323 2.77972 2.78635 2.79607 Alpha virt. eigenvalues -- 2.81348 2.83116 2.83805 2.85404 2.87325 Alpha virt. eigenvalues -- 2.89459 2.89799 2.91307 2.94059 2.95260 Alpha virt. eigenvalues -- 2.95853 2.96183 2.99061 2.99522 3.00614 Alpha virt. eigenvalues -- 3.01734 3.03306 3.03897 3.05323 3.06579 Alpha virt. eigenvalues -- 3.07042 3.09028 3.10893 3.14025 3.14598 Alpha virt. eigenvalues -- 3.15373 3.16377 3.17853 3.20276 3.20363 Alpha virt. eigenvalues -- 3.21858 3.23085 3.25648 3.26203 3.26539 Alpha virt. eigenvalues -- 3.27599 3.29091 3.29518 3.30312 3.32551 Alpha virt. eigenvalues -- 3.33858 3.34201 3.34405 3.35154 3.36484 Alpha virt. eigenvalues -- 3.37626 3.39701 3.40540 3.41215 3.41859 Alpha virt. eigenvalues -- 3.43655 3.45469 3.46988 3.47551 3.49419 Alpha virt. eigenvalues -- 3.50600 3.51289 3.53085 3.54810 3.55495 Alpha virt. eigenvalues -- 3.56368 3.57627 3.60629 3.61277 3.63090 Alpha virt. eigenvalues -- 3.63684 3.64898 3.65852 3.66839 3.68466 Alpha virt. eigenvalues -- 3.68999 3.70978 3.72403 3.73684 3.73973 Alpha virt. eigenvalues -- 3.75818 3.76955 3.79451 3.81213 3.82220 Alpha virt. eigenvalues -- 3.85382 3.86304 3.87005 3.88249 3.89627 Alpha virt. eigenvalues -- 3.91482 3.93347 3.95213 3.96211 3.96739 Alpha virt. eigenvalues -- 3.98535 3.99786 4.00178 4.02669 4.02884 Alpha virt. eigenvalues -- 4.04515 4.05021 4.06796 4.07466 4.07975 Alpha virt. eigenvalues -- 4.09315 4.09995 4.10517 4.11557 4.12154 Alpha virt. eigenvalues -- 4.12939 4.14349 4.14812 4.16020 4.17043 Alpha virt. eigenvalues -- 4.18256 4.19101 4.20174 4.20956 4.21821 Alpha virt. eigenvalues -- 4.23641 4.24989 4.28163 4.29641 4.31471 Alpha virt. eigenvalues -- 4.33047 4.35180 4.37453 4.39859 4.41179 Alpha virt. eigenvalues -- 4.43152 4.48251 4.49231 4.50397 4.54341 Alpha virt. eigenvalues -- 4.55338 4.56750 4.57864 4.60982 4.61689 Alpha virt. eigenvalues -- 4.63307 4.64459 4.65041 4.66715 4.67670 Alpha virt. eigenvalues -- 4.69647 4.70544 4.71848 4.72349 4.73733 Alpha virt. eigenvalues -- 4.76650 4.77943 4.80881 4.83033 4.83537 Alpha virt. eigenvalues -- 4.85375 4.86474 4.91004 4.94252 4.97229 Alpha virt. eigenvalues -- 5.04978 5.06675 5.09000 5.11781 5.13092 Alpha virt. eigenvalues -- 5.16460 5.16782 5.19183 5.19773 5.22625 Alpha virt. eigenvalues -- 5.23083 5.24102 5.26504 5.27245 5.30073 Alpha virt. eigenvalues -- 5.31073 5.31702 5.34938 5.35571 5.37958 Alpha virt. eigenvalues -- 5.40234 5.41450 5.42801 5.43446 5.45083 Alpha virt. eigenvalues -- 5.47562 5.48801 5.49682 5.55992 5.57676 Alpha virt. eigenvalues -- 5.58479 5.61092 5.62682 5.63388 5.65484 Alpha virt. eigenvalues -- 5.68300 5.70032 5.70940 5.74663 5.76576 Alpha virt. eigenvalues -- 5.87898 6.01278 6.11239 6.13056 6.39211 Alpha virt. eigenvalues -- 6.41148 6.42101 6.52824 6.53702 6.56304 Alpha virt. eigenvalues -- 6.60225 6.71124 6.75545 6.79263 6.81025 Alpha virt. eigenvalues -- 6.90040 7.01922 7.37105 7.38479 7.39670 Alpha virt. eigenvalues -- 7.43288 7.67092 22.87195 23.11713 23.57512 Alpha virt. eigenvalues -- 23.66057 23.72043 23.78906 43.72877 44.11877 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.051527 0.214814 0.318240 -0.038156 -0.042968 -0.015363 2 C 0.214814 4.934346 -0.028285 0.010011 -0.004523 -0.012212 3 C 0.318240 -0.028285 4.891148 0.415496 0.418190 0.402146 4 H -0.038156 0.010011 0.415496 0.559841 -0.020789 -0.021518 5 H -0.042968 -0.004523 0.418190 -0.020789 0.549858 -0.018083 6 H -0.015363 -0.012212 0.402146 -0.021518 -0.018083 0.559731 7 C 0.313077 -0.042758 -0.064521 -0.012037 -0.005455 0.009378 8 H -0.004285 -0.021743 0.008679 0.000019 -0.000052 -0.000380 9 H -0.059560 0.003135 -0.006272 -0.000334 0.002916 0.000071 10 H -0.045066 0.013548 -0.009396 0.002875 0.000101 0.000069 11 C 0.264775 0.003081 -0.028399 -0.005616 0.006076 -0.006367 12 H -0.030596 0.003497 -0.009126 0.001536 0.000165 0.000118 13 H -0.047101 0.009516 0.001584 0.000091 -0.000342 0.000762 14 H -0.027257 -0.003539 0.005119 0.000367 -0.000273 -0.000163 15 C -0.051554 0.328137 -0.014798 0.000205 -0.000318 -0.001128 16 H 0.004659 -0.031701 0.000502 0.000046 0.000119 -0.000458 17 H 0.002799 -0.021142 0.001027 0.000011 -0.000069 0.000131 18 H 0.016544 -0.046208 -0.009410 0.000370 0.000066 0.000283 19 O -0.032722 0.047583 -0.009075 0.000210 0.010449 0.000057 20 H 0.001653 -0.003667 0.000298 -0.000019 -0.000887 0.000008 21 H -0.000660 -0.003745 0.000837 -0.000035 -0.000609 -0.000011 22 O -0.070224 0.408885 0.001350 -0.000165 0.000083 -0.000027 23 H 0.011708 -0.032242 -0.000440 0.000030 -0.000031 -0.000007 7 8 9 10 11 12 1 C 0.313077 -0.004285 -0.059560 -0.045066 0.264775 -0.030596 2 C -0.042758 -0.021743 0.003135 0.013548 0.003081 0.003497 3 C -0.064521 0.008679 -0.006272 -0.009396 -0.028399 -0.009126 4 H -0.012037 0.000019 -0.000334 0.002875 -0.005616 0.001536 5 H -0.005455 -0.000052 0.002916 0.000101 0.006076 0.000165 6 H 0.009378 -0.000380 0.000071 0.000069 -0.006367 0.000118 7 C 4.911468 0.397632 0.414233 0.417131 -0.023797 0.001935 8 H 0.397632 0.552473 -0.020529 -0.019795 -0.006127 -0.000003 9 H 0.414233 -0.020529 0.561921 -0.017958 0.005156 -0.000263 10 H 0.417131 -0.019795 -0.017958 0.553089 -0.005212 0.000612 11 C -0.023797 -0.006127 0.005156 -0.005212 4.881899 0.402912 12 H 0.001935 -0.000003 -0.000263 0.000612 0.402912 0.540420 13 H 0.004267 0.000281 -0.000354 0.000111 0.398760 -0.016003 14 H -0.011089 0.001774 0.000252 0.000163 0.412835 -0.016127 15 C 0.004000 -0.000718 0.002125 -0.000041 -0.004692 -0.001288 16 H -0.000185 0.000007 -0.000256 -0.000026 0.001980 -0.000071 17 H -0.000464 -0.000008 -0.000030 0.000018 -0.003895 0.000319 18 H 0.000692 -0.000036 -0.000075 -0.000044 -0.000676 -0.000329 19 O -0.007895 -0.000655 0.020215 0.000522 -0.000292 -0.000008 20 H -0.000507 0.000007 0.000469 0.000014 -0.000015 0.000001 21 H -0.000064 0.000080 -0.000181 0.000004 0.000071 -0.000003 22 O -0.000780 0.008188 0.000220 0.000073 -0.007380 0.000678 23 H -0.000485 -0.000266 -0.000147 0.000023 -0.001882 0.000110 13 14 15 16 17 18 1 C -0.047101 -0.027257 -0.051554 0.004659 0.002799 0.016544 2 C 0.009516 -0.003539 0.328137 -0.031701 -0.021142 -0.046208 3 C 0.001584 0.005119 -0.014798 0.000502 0.001027 -0.009410 4 H 0.000091 0.000367 0.000205 0.000046 0.000011 0.000370 5 H -0.000342 -0.000273 -0.000318 0.000119 -0.000069 0.000066 6 H 0.000762 -0.000163 -0.001128 -0.000458 0.000131 0.000283 7 C 0.004267 -0.011089 0.004000 -0.000185 -0.000464 0.000692 8 H 0.000281 0.001774 -0.000718 0.000007 -0.000008 -0.000036 9 H -0.000354 0.000252 0.002125 -0.000256 -0.000030 -0.000075 10 H 0.000111 0.000163 -0.000041 -0.000026 0.000018 -0.000044 11 C 0.398760 0.412835 -0.004692 0.001980 -0.003895 -0.000676 12 H -0.016003 -0.016127 -0.001288 -0.000071 0.000319 -0.000329 13 H 0.556302 -0.016107 -0.007100 0.000702 -0.002342 -0.000724 14 H -0.016107 0.523107 0.000609 -0.000062 0.000204 -0.000022 15 C -0.007100 0.000609 4.848963 0.378545 0.399848 0.413696 16 H 0.000702 -0.000062 0.378545 0.495464 -0.009278 -0.010398 17 H -0.002342 0.000204 0.399848 -0.009278 0.515690 -0.016649 18 H -0.000724 -0.000022 0.413696 -0.010398 -0.016649 0.526354 19 O -0.000023 -0.000008 -0.018364 0.018899 0.000530 -0.000017 20 H 0.000000 0.000001 0.001299 -0.000754 -0.000019 -0.000009 21 H 0.000010 -0.000002 0.000978 -0.001431 -0.000096 0.000026 22 O -0.002258 0.002200 -0.047543 -0.000924 -0.004407 0.003277 23 H -0.000284 0.000117 -0.008136 0.000136 0.004984 0.000465 19 20 21 22 23 1 C -0.032722 0.001653 -0.000660 -0.070224 0.011708 2 C 0.047583 -0.003667 -0.003745 0.408885 -0.032242 3 C -0.009075 0.000298 0.000837 0.001350 -0.000440 4 H 0.000210 -0.000019 -0.000035 -0.000165 0.000030 5 H 0.010449 -0.000887 -0.000609 0.000083 -0.000031 6 H 0.000057 0.000008 -0.000011 -0.000027 -0.000007 7 C -0.007895 -0.000507 -0.000064 -0.000780 -0.000485 8 H -0.000655 0.000007 0.000080 0.008188 -0.000266 9 H 0.020215 0.000469 -0.000181 0.000220 -0.000147 10 H 0.000522 0.000014 0.000004 0.000073 0.000023 11 C -0.000292 -0.000015 0.000071 -0.007380 -0.001882 12 H -0.000008 0.000001 -0.000003 0.000678 0.000110 13 H -0.000023 0.000000 0.000010 -0.002258 -0.000284 14 H -0.000008 0.000001 -0.000002 0.002200 0.000117 15 C -0.018364 0.001299 0.000978 -0.047543 -0.008136 16 H 0.018899 -0.000754 -0.001431 -0.000924 0.000136 17 H 0.000530 -0.000019 -0.000096 -0.004407 0.004984 18 H -0.000017 -0.000009 0.000026 0.003277 0.000465 19 O 7.764611 0.313936 0.303885 -0.007281 -0.000046 20 H 0.313936 0.481600 -0.010786 0.000268 0.000016 21 H 0.303885 -0.010786 0.478103 0.004185 -0.000083 22 O -0.007281 0.000268 0.004185 7.554494 0.321127 23 H -0.000046 0.000016 -0.000083 0.321127 0.436355 Mulliken charges: 1 1 C 0.265716 2 C 0.275213 3 C -0.284893 4 H 0.107560 5 H 0.106376 6 H 0.102962 7 C -0.303776 8 H 0.105461 9 H 0.095245 10 H 0.109187 11 C -0.283195 12 H 0.121513 13 H 0.120253 14 H 0.127901 15 C -0.222725 16 H 0.154486 17 H 0.132840 18 H 0.122824 19 O -0.404511 20 H 0.217093 21 H 0.229527 22 O -0.164037 23 H 0.268980 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265716 2 C 0.275213 3 C 0.032005 7 C 0.006117 11 C 0.086472 15 C 0.187425 19 O 0.042110 22 O 0.104943 Electronic spatial extent (au): = 1111.5295 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2838 Y= -4.4249 Z= -1.2358 Tot= 4.6030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9463 YY= -33.7558 ZZ= -44.1277 XY= -0.9682 XZ= 2.8724 YZ= 3.6982 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3303 YY= 3.5208 ZZ= -6.8511 XY= -0.9682 XZ= 2.8724 YZ= 3.6982 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.5142 YYY= -22.8254 ZZZ= 11.0286 XYY= 5.4104 XXY= 4.4480 XXZ= -4.3449 XZZ= 0.5394 YZZ= -5.9708 YYZ= -5.9161 XYZ= -3.8154 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.4680 YYYY= -402.7093 ZZZZ= -323.7522 XXXY= -35.1641 XXXZ= 18.1911 YYYX= -33.4310 YYYZ= 37.5702 ZZZX= 1.5548 ZZZY= 16.5888 XXYY= -168.3255 XXZZ= -134.4591 YYZZ= -113.9468 XXYZ= 16.1200 YYXZ= 1.7804 ZZXY= -5.3178 N-N= 4.358516443295D+02 E-N=-1.764595389371D+03 KE= 3.861006815421D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.911 4.359 116.077 0.967 3.241 112.389 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15646 LenP2D= 32147. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158733 -0.000317044 -0.000186293 2 6 -0.000382608 -0.000469357 0.000055842 3 6 0.000468960 -0.000675131 -0.000229014 4 1 0.000188283 -0.000563732 -0.000129247 5 1 0.000420903 -0.001226506 -0.000591232 6 1 0.000651970 -0.000577865 -0.000237572 7 6 0.000654044 -0.000537102 -0.000074403 8 1 0.000792758 -0.000421121 -0.000105718 9 1 0.000664251 -0.000885956 0.000167070 10 1 0.000564438 -0.000496639 -0.000073352 11 6 0.000965606 0.002306275 0.000182839 12 1 0.000473609 0.003792693 -0.000447863 13 1 0.001727231 0.002737706 0.000937829 14 1 0.001158366 0.002607868 0.000290027 15 6 -0.001020164 -0.000574481 -0.000005424 16 1 -0.000967200 -0.000413249 0.000347388 17 1 -0.001538773 -0.000887684 -0.000235313 18 1 -0.000646344 -0.000790641 -0.000129327 19 8 0.000127852 -0.001259381 -0.000472984 20 1 0.001558385 0.000285406 0.000751990 21 1 -0.001298244 -0.000117512 -0.000666509 22 8 -0.001005006 -0.000856582 0.000204254 23 1 -0.004717051 -0.000659965 0.000647014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004717051 RMS 0.001133409 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 17 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.69924 # OF POINTS ALONG THE PATH = 17 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381492 0.584238 -0.087245 2 6 0 0.105543 -0.853463 -0.188144 3 6 0 0.013798 1.246067 1.242166 4 1 0 0.444373 2.246535 1.252135 5 1 0 -1.067311 1.341659 1.329485 6 1 0 0.388711 0.718208 2.114836 7 6 0 -0.150933 1.430022 -1.245485 8 1 0 0.066387 0.997078 -2.217755 9 1 0 -1.229316 1.547966 -1.147495 10 1 0 0.305873 2.417223 -1.196622 11 6 0 1.962215 0.333751 -0.212681 12 1 0 2.471693 0.853686 0.590210 13 1 0 2.248333 -0.717402 -0.129151 14 1 0 2.280711 0.658714 -1.196894 15 6 0 0.164581 -1.774070 0.962116 16 1 0 -0.868701 -2.017907 1.219092 17 1 0 0.690989 -2.692625 0.705899 18 1 0 0.631682 -1.307299 1.821457 19 8 0 -2.663648 -0.505474 -0.025873 20 1 0 -3.473890 -0.005074 0.118970 21 1 0 -2.774487 -0.895208 -0.898563 22 8 0 -0.015764 -1.320675 -1.380356 23 1 0 0.087668 -2.285951 -1.430101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467417 0.000000 3 C 1.529886 2.542092 0.000000 4 H 2.135679 3.434996 1.089234 0.000000 5 H 2.163294 2.915021 1.088834 1.763511 0.000000 6 H 2.206164 2.802508 1.086622 1.755886 1.767898 7 C 1.529820 2.529438 2.499877 2.694288 2.734599 8 H 2.192897 2.746881 3.469266 3.707310 3.739909 9 H 2.155831 2.910166 2.710527 3.007900 2.490831 10 H 2.143891 3.428490 2.721139 2.458602 3.069802 11 C 1.605354 2.203931 2.597158 2.847503 3.545727 12 H 2.213705 3.019745 2.572986 2.547195 3.648177 13 H 2.276206 2.147915 3.275495 3.734587 4.166634 14 H 2.200886 2.834716 3.381256 3.448341 4.249501 15 C 2.590333 1.474483 3.036839 4.040750 3.370502 16 H 3.168699 2.070119 3.381252 4.462143 3.367242 17 H 3.385660 2.127104 4.032302 4.975389 4.444763 18 H 2.698824 2.126331 2.690174 3.604019 3.185215 19 O 3.234829 2.795684 3.441589 4.343576 2.792345 20 H 3.905610 3.691399 3.871807 4.659034 3.011754 21 H 3.578715 2.966650 4.116104 4.985691 3.589182 22 O 2.336374 1.286224 3.669695 4.457210 3.941702 23 H 3.182385 1.895995 4.429629 5.278736 4.702004 6 7 8 9 10 6 H 0.000000 7 C 3.477018 0.000000 8 H 4.353504 1.086267 0.000000 9 H 3.734878 1.089231 1.768553 0.000000 10 H 3.722803 1.088863 1.765468 1.764887 0.000000 11 C 2.835676 2.594974 2.838043 3.540349 2.837686 12 H 2.584890 3.252708 3.700098 4.147182 3.213751 13 H 3.248792 3.407948 3.473124 4.273519 3.839077 14 H 3.814546 2.551503 2.461682 3.621257 2.644303 15 C 2.755076 3.903750 4.219062 4.174845 4.716678 16 H 3.141618 4.298552 4.666523 4.294907 5.185139 17 H 3.702736 4.638205 4.748872 5.010514 5.466117 18 H 2.061016 4.184680 4.684543 4.520015 4.804895 19 O 3.923892 3.398137 3.809868 2.744442 4.327916 20 H 4.407528 3.868241 4.358687 3.008983 4.678131 21 H 4.657199 3.522796 3.659451 2.901486 4.533173 22 O 4.066572 2.757317 2.465759 3.123466 3.756207 23 H 4.656412 3.728199 3.376260 4.063648 4.714018 11 12 13 14 15 11 C 0.000000 12 H 1.083759 0.000000 13 H 1.092595 1.742322 0.000000 14 H 1.084305 1.807825 1.742073 0.000000 15 C 3.009078 3.516558 2.578650 3.880435 0.000000 16 H 3.948969 4.449694 3.636616 4.787493 1.092321 17 H 3.408630 3.969964 2.650308 4.168850 1.089264 18 H 2.932760 3.093779 2.601233 3.961685 1.083755 19 O 4.705083 5.347766 4.917635 5.212803 3.253358 20 H 5.456743 6.025737 5.771725 5.940332 4.132640 21 H 4.941369 5.726909 5.084519 5.297047 3.587847 22 O 2.830723 3.846872 2.656235 3.037341 2.392753 23 H 3.443672 4.429735 2.970066 3.678978 2.447578 16 17 18 19 20 16 H 0.000000 17 H 1.775174 0.000000 18 H 1.766057 1.779639 0.000000 19 O 2.656920 4.070959 3.861962 0.000000 20 H 3.471135 4.991356 4.631412 0.963261 0.000000 21 H 3.062178 4.220726 4.378392 0.962167 1.522129 22 O 2.823254 2.595035 3.266645 3.083905 3.992170 23 H 2.829259 2.256518 3.438944 3.565346 4.504077 21 22 23 21 H 0.000000 22 O 2.832614 0.000000 23 H 3.226240 0.972075 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9976637 1.5895640 1.3871437 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7887531847 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.7542946408 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15644 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.78D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000485 -0.002160 -0.000400 Rot= 1.000000 0.000025 0.000082 -0.000166 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1555. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1553 1019. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 2.61D-15 for 1512 582. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -388.138438662 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22896715D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25718 -19.14799 -10.36076 -10.24369 -10.21808 Alpha occ. eigenvalues -- -10.20894 -10.18545 -10.18220 -1.18070 -1.03293 Alpha occ. eigenvalues -- -0.88831 -0.80265 -0.73600 -0.72579 -0.70527 Alpha occ. eigenvalues -- -0.62395 -0.56326 -0.55398 -0.52854 -0.52135 Alpha occ. eigenvalues -- -0.47765 -0.47014 -0.44529 -0.43954 -0.43903 Alpha occ. eigenvalues -- -0.41799 -0.41544 -0.40764 -0.39552 -0.38720 Alpha occ. eigenvalues -- -0.37045 -0.36252 -0.33813 Alpha virt. eigenvalues -- -0.10358 -0.00569 0.02342 0.04024 0.05605 Alpha virt. eigenvalues -- 0.06341 0.07289 0.08101 0.08745 0.09210 Alpha virt. eigenvalues -- 0.09891 0.10726 0.11042 0.12306 0.12722 Alpha virt. eigenvalues -- 0.13355 0.14754 0.15003 0.15972 0.17367 Alpha virt. eigenvalues -- 0.18605 0.20139 0.21308 0.22323 0.22608 Alpha virt. eigenvalues -- 0.24253 0.25021 0.26548 0.27464 0.29108 Alpha virt. eigenvalues -- 0.30211 0.31237 0.31838 0.33773 0.35280 Alpha virt. eigenvalues -- 0.35578 0.37374 0.38086 0.38667 0.38710 Alpha virt. eigenvalues -- 0.40187 0.40724 0.41153 0.41848 0.42306 Alpha virt. eigenvalues -- 0.43112 0.43656 0.44338 0.45077 0.45347 Alpha virt. eigenvalues -- 0.46236 0.47161 0.47435 0.49143 0.49450 Alpha virt. eigenvalues -- 0.50778 0.51028 0.52268 0.52642 0.53939 Alpha virt. eigenvalues -- 0.54419 0.56272 0.58593 0.59854 0.61112 Alpha virt. eigenvalues -- 0.63316 0.63640 0.66077 0.69303 0.70774 Alpha virt. eigenvalues -- 0.71678 0.73450 0.74197 0.78970 0.79282 Alpha virt. eigenvalues -- 0.79703 0.80971 0.82216 0.83054 0.85323 Alpha virt. eigenvalues -- 0.85918 0.87400 0.89629 0.90925 0.91537 Alpha virt. eigenvalues -- 0.92064 0.93087 0.93852 0.95045 0.95907 Alpha virt. eigenvalues -- 0.97401 0.98145 0.98801 1.01263 1.02431 Alpha virt. eigenvalues -- 1.03264 1.04065 1.05174 1.07448 1.08184 Alpha virt. eigenvalues -- 1.08531 1.10134 1.11810 1.14259 1.15232 Alpha virt. eigenvalues -- 1.17610 1.17913 1.19692 1.20511 1.21231 Alpha virt. eigenvalues -- 1.22104 1.23351 1.24533 1.26001 1.27104 Alpha virt. eigenvalues -- 1.28054 1.29436 1.30470 1.32404 1.32671 Alpha virt. eigenvalues -- 1.33556 1.35668 1.38636 1.40070 1.40798 Alpha virt. eigenvalues -- 1.41861 1.42535 1.43239 1.46671 1.47221 Alpha virt. eigenvalues -- 1.47604 1.47949 1.50027 1.51246 1.51880 Alpha virt. eigenvalues -- 1.53723 1.53781 1.54823 1.56415 1.57276 Alpha virt. eigenvalues -- 1.58895 1.60826 1.61737 1.62029 1.65325 Alpha virt. eigenvalues -- 1.66067 1.67016 1.69344 1.70294 1.72657 Alpha virt. eigenvalues -- 1.77056 1.77945 1.78961 1.80819 1.85676 Alpha virt. eigenvalues -- 1.90189 1.91013 1.92765 1.93887 1.95831 Alpha virt. eigenvalues -- 1.97733 2.00005 2.02417 2.04384 2.06830 Alpha virt. eigenvalues -- 2.08838 2.13460 2.16681 2.19143 2.21083 Alpha virt. eigenvalues -- 2.22779 2.25015 2.29450 2.32315 2.38318 Alpha virt. eigenvalues -- 2.40727 2.43145 2.43857 2.46501 2.48865 Alpha virt. eigenvalues -- 2.50240 2.51326 2.52911 2.54832 2.56607 Alpha virt. eigenvalues -- 2.58580 2.59366 2.60923 2.62695 2.63790 Alpha virt. eigenvalues -- 2.65645 2.66970 2.69841 2.72209 2.72831 Alpha virt. eigenvalues -- 2.74292 2.75301 2.77877 2.78565 2.79524 Alpha virt. eigenvalues -- 2.81324 2.82983 2.83821 2.85431 2.87372 Alpha virt. eigenvalues -- 2.89305 2.89773 2.91208 2.93867 2.95275 Alpha virt. eigenvalues -- 2.95722 2.96115 2.98882 2.99291 3.00560 Alpha virt. eigenvalues -- 3.01813 3.03266 3.03762 3.05427 3.06412 Alpha virt. eigenvalues -- 3.07111 3.08940 3.10743 3.13986 3.14428 Alpha virt. eigenvalues -- 3.15492 3.16484 3.17834 3.20245 3.20359 Alpha virt. eigenvalues -- 3.21882 3.22928 3.25636 3.26296 3.26536 Alpha virt. eigenvalues -- 3.27700 3.28927 3.29480 3.30167 3.32555 Alpha virt. eigenvalues -- 3.33756 3.34111 3.34434 3.35343 3.36467 Alpha virt. eigenvalues -- 3.37475 3.39575 3.40564 3.41199 3.41757 Alpha virt. eigenvalues -- 3.43633 3.45359 3.47149 3.47573 3.49264 Alpha virt. eigenvalues -- 3.50588 3.51209 3.53191 3.54648 3.55547 Alpha virt. eigenvalues -- 3.56437 3.57636 3.60863 3.61215 3.63179 Alpha virt. eigenvalues -- 3.63546 3.64806 3.65635 3.66701 3.68455 Alpha virt. eigenvalues -- 3.68783 3.71095 3.72253 3.73705 3.73874 Alpha virt. eigenvalues -- 3.75803 3.77036 3.79296 3.81253 3.82250 Alpha virt. eigenvalues -- 3.85297 3.86222 3.86900 3.88374 3.89590 Alpha virt. eigenvalues -- 3.91606 3.93345 3.95131 3.95989 3.96799 Alpha virt. eigenvalues -- 3.98415 3.99738 4.00245 4.02485 4.02938 Alpha virt. eigenvalues -- 4.04533 4.05240 4.06851 4.07543 4.07983 Alpha virt. eigenvalues -- 4.09369 4.09948 4.10543 4.11585 4.12101 Alpha virt. eigenvalues -- 4.12902 4.14333 4.14897 4.16021 4.17028 Alpha virt. eigenvalues -- 4.18239 4.19090 4.20172 4.20958 4.22106 Alpha virt. eigenvalues -- 4.23622 4.24918 4.28056 4.29592 4.31459 Alpha virt. eigenvalues -- 4.33077 4.35204 4.37443 4.39822 4.41081 Alpha virt. eigenvalues -- 4.43273 4.48357 4.49403 4.50486 4.54350 Alpha virt. eigenvalues -- 4.55329 4.56727 4.57712 4.60835 4.61761 Alpha virt. eigenvalues -- 4.63357 4.64476 4.65135 4.66700 4.67578 Alpha virt. eigenvalues -- 4.69734 4.70551 4.71637 4.72371 4.73524 Alpha virt. eigenvalues -- 4.76615 4.77866 4.80975 4.82923 4.83397 Alpha virt. eigenvalues -- 4.85261 4.86664 4.90893 4.93937 4.97147 Alpha virt. eigenvalues -- 5.04875 5.06835 5.09275 5.11774 5.13182 Alpha virt. eigenvalues -- 5.16450 5.16775 5.19099 5.19979 5.22642 Alpha virt. eigenvalues -- 5.23016 5.23993 5.26429 5.27141 5.30142 Alpha virt. eigenvalues -- 5.31147 5.31656 5.34920 5.35609 5.38010 Alpha virt. eigenvalues -- 5.40234 5.41428 5.42676 5.43478 5.45153 Alpha virt. eigenvalues -- 5.47522 5.48766 5.49587 5.55932 5.57538 Alpha virt. eigenvalues -- 5.58443 5.61216 5.62724 5.63342 5.65407 Alpha virt. eigenvalues -- 5.68384 5.69956 5.70910 5.74530 5.76211 Alpha virt. eigenvalues -- 5.88167 6.00833 6.10992 6.12954 6.39203 Alpha virt. eigenvalues -- 6.40761 6.42028 6.52654 6.53640 6.56199 Alpha virt. eigenvalues -- 6.60218 6.71152 6.75565 6.79285 6.80717 Alpha virt. eigenvalues -- 6.89940 7.01941 7.37020 7.38401 7.39582 Alpha virt. eigenvalues -- 7.43351 7.67063 22.86970 23.11368 23.57247 Alpha virt. eigenvalues -- 23.66103 23.71751 23.78961 43.72827 44.11461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.043921 0.219588 0.318060 -0.038073 -0.042798 -0.015608 2 C 0.219588 4.927957 -0.027877 0.010060 -0.004545 -0.012321 3 C 0.318060 -0.027877 4.892240 0.415216 0.418333 0.402486 4 H -0.038073 0.010060 0.415216 0.560319 -0.020692 -0.021548 5 H -0.042798 -0.004545 0.418333 -0.020692 0.549834 -0.018079 6 H -0.015608 -0.012321 0.402486 -0.021548 -0.018079 0.559514 7 C 0.313364 -0.043155 -0.064113 -0.012001 -0.005608 0.009392 8 H -0.004666 -0.021681 0.008670 0.000019 -0.000053 -0.000381 9 H -0.059000 0.002873 -0.006380 -0.000331 0.002950 0.000070 10 H -0.045039 0.013552 -0.009373 0.002857 0.000117 0.000068 11 C 0.266471 0.002829 -0.028691 -0.005758 0.006121 -0.006317 12 H -0.030943 0.003322 -0.009373 0.001584 0.000179 0.000097 13 H -0.046813 0.008891 0.001529 0.000092 -0.000343 0.000782 14 H -0.027939 -0.003272 0.005263 0.000368 -0.000280 -0.000166 15 C -0.051341 0.327753 -0.015000 0.000208 -0.000364 -0.001064 16 H 0.004672 -0.030982 0.000485 0.000048 0.000103 -0.000463 17 H 0.002693 -0.021399 0.001038 0.000010 -0.000069 0.000133 18 H 0.016483 -0.045986 -0.009402 0.000367 0.000066 0.000278 19 O -0.031692 0.046940 -0.009035 0.000211 0.010334 0.000061 20 H 0.001610 -0.003637 0.000287 -0.000020 -0.000877 0.000008 21 H -0.000689 -0.003628 0.000824 -0.000034 -0.000600 -0.000011 22 O -0.070308 0.410385 0.001399 -0.000166 0.000087 -0.000028 23 H 0.011691 -0.032324 -0.000450 0.000030 -0.000031 -0.000008 7 8 9 10 11 12 1 C 0.313364 -0.004666 -0.059000 -0.045039 0.266471 -0.030943 2 C -0.043155 -0.021681 0.002873 0.013552 0.002829 0.003322 3 C -0.064113 0.008670 -0.006380 -0.009373 -0.028691 -0.009373 4 H -0.012001 0.000019 -0.000331 0.002857 -0.005758 0.001584 5 H -0.005608 -0.000053 0.002950 0.000117 0.006121 0.000179 6 H 0.009392 -0.000381 0.000070 0.000068 -0.006317 0.000097 7 C 4.912538 0.397882 0.414159 0.417017 -0.024480 0.001976 8 H 0.397882 0.552640 -0.020520 -0.019837 -0.006085 -0.000005 9 H 0.414159 -0.020520 0.561929 -0.017853 0.005197 -0.000267 10 H 0.417017 -0.019837 -0.017853 0.553308 -0.005285 0.000617 11 C -0.024480 -0.006085 0.005197 -0.005285 4.880191 0.403611 12 H 0.001976 -0.000005 -0.000267 0.000617 0.403611 0.542023 13 H 0.004378 0.000283 -0.000358 0.000109 0.399057 -0.016023 14 H -0.011304 0.001793 0.000259 0.000141 0.413205 -0.016710 15 C 0.003969 -0.000727 0.002156 -0.000041 -0.004404 -0.001212 16 H -0.000186 0.000006 -0.000259 -0.000026 0.001868 -0.000064 17 H -0.000453 -0.000008 -0.000030 0.000017 -0.003656 0.000295 18 H 0.000689 -0.000035 -0.000075 -0.000045 -0.000821 -0.000296 19 O -0.007933 -0.000647 0.020136 0.000520 -0.000301 -0.000008 20 H -0.000527 0.000006 0.000491 0.000014 -0.000014 0.000001 21 H -0.000079 0.000077 -0.000155 0.000004 0.000066 -0.000002 22 O -0.000767 0.008118 0.000221 0.000074 -0.006493 0.000623 23 H -0.000484 -0.000266 -0.000148 0.000022 -0.001792 0.000103 13 14 15 16 17 18 1 C -0.046813 -0.027939 -0.051341 0.004672 0.002693 0.016483 2 C 0.008891 -0.003272 0.327753 -0.030982 -0.021399 -0.045986 3 C 0.001529 0.005263 -0.015000 0.000485 0.001038 -0.009402 4 H 0.000092 0.000368 0.000208 0.000048 0.000010 0.000367 5 H -0.000343 -0.000280 -0.000364 0.000103 -0.000069 0.000066 6 H 0.000782 -0.000166 -0.001064 -0.000463 0.000133 0.000278 7 C 0.004378 -0.011304 0.003969 -0.000186 -0.000453 0.000689 8 H 0.000283 0.001793 -0.000727 0.000006 -0.000008 -0.000035 9 H -0.000358 0.000259 0.002156 -0.000259 -0.000030 -0.000075 10 H 0.000109 0.000141 -0.000041 -0.000026 0.000017 -0.000045 11 C 0.399057 0.413205 -0.004404 0.001868 -0.003656 -0.000821 12 H -0.016023 -0.016710 -0.001212 -0.000064 0.000295 -0.000296 13 H 0.556360 -0.016193 -0.006618 0.000659 -0.002281 -0.000638 14 H -0.016193 0.525222 0.000545 -0.000058 0.000196 -0.000024 15 C -0.006618 0.000545 4.849763 0.378048 0.399962 0.413473 16 H 0.000659 -0.000058 0.378048 0.494428 -0.009223 -0.010300 17 H -0.002281 0.000196 0.399962 -0.009223 0.515071 -0.016676 18 H -0.000638 -0.000024 0.413473 -0.010300 -0.016676 0.526417 19 O -0.000021 -0.000008 -0.018481 0.018907 0.000535 -0.000011 20 H 0.000000 0.000001 0.001318 -0.000761 -0.000020 -0.000009 21 H 0.000009 -0.000002 0.000994 -0.001422 -0.000095 0.000025 22 O -0.002043 0.002038 -0.047833 -0.001003 -0.004396 0.003290 23 H -0.000283 0.000108 -0.008084 0.000168 0.004938 0.000465 19 20 21 22 23 1 C -0.031692 0.001610 -0.000689 -0.070308 0.011691 2 C 0.046940 -0.003637 -0.003628 0.410385 -0.032324 3 C -0.009035 0.000287 0.000824 0.001399 -0.000450 4 H 0.000211 -0.000020 -0.000034 -0.000166 0.000030 5 H 0.010334 -0.000877 -0.000600 0.000087 -0.000031 6 H 0.000061 0.000008 -0.000011 -0.000028 -0.000008 7 C -0.007933 -0.000527 -0.000079 -0.000767 -0.000484 8 H -0.000647 0.000006 0.000077 0.008118 -0.000266 9 H 0.020136 0.000491 -0.000155 0.000221 -0.000148 10 H 0.000520 0.000014 0.000004 0.000074 0.000022 11 C -0.000301 -0.000014 0.000066 -0.006493 -0.001792 12 H -0.000008 0.000001 -0.000002 0.000623 0.000103 13 H -0.000021 0.000000 0.000009 -0.002043 -0.000283 14 H -0.000008 0.000001 -0.000002 0.002038 0.000108 15 C -0.018481 0.001318 0.000994 -0.047833 -0.008084 16 H 0.018907 -0.000761 -0.001422 -0.001003 0.000168 17 H 0.000535 -0.000020 -0.000095 -0.004396 0.004938 18 H -0.000011 -0.000009 0.000025 0.003290 0.000465 19 O 7.764893 0.314042 0.304077 -0.007440 -0.000044 20 H 0.314042 0.480904 -0.010821 0.000279 0.000017 21 H 0.304077 -0.010821 0.477527 0.004106 -0.000083 22 O -0.007440 0.000279 0.004106 7.550180 0.321027 23 H -0.000044 0.000017 -0.000083 0.321027 0.435991 Mulliken charges: 1 1 C 0.266356 2 C 0.276657 3 C -0.286138 4 H 0.107236 5 H 0.106214 6 H 0.103106 7 C -0.304275 8 H 0.105419 9 H 0.094932 10 H 0.109060 11 C -0.284517 12 H 0.120474 13 H 0.119465 14 H 0.126818 15 C -0.223017 16 H 0.155355 17 H 0.133418 18 H 0.122766 19 O -0.405036 20 H 0.217708 21 H 0.229912 22 O -0.161349 23 H 0.269437 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266356 2 C 0.276657 3 C 0.030418 7 C 0.005136 11 C 0.082239 15 C 0.188522 19 O 0.042584 22 O 0.108088 Electronic spatial extent (au): = 1112.3153 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3805 Y= -4.4561 Z= -1.2328 Tot= 4.6391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0350 YY= -33.6743 ZZ= -44.1286 XY= -0.8410 XZ= 2.9293 YZ= 3.7083 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2443 YY= 3.6050 ZZ= -6.8493 XY= -0.8410 XZ= 2.9293 YZ= 3.7083 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6913 YYY= -23.1016 ZZZ= 11.0438 XYY= 5.1164 XXY= 4.6936 XXZ= -4.3124 XZZ= 0.2679 YZZ= -6.0332 YYZ= -5.9373 XYZ= -4.0199 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.0600 YYYY= -402.4053 ZZZZ= -323.5667 XXXY= -36.8588 XXXZ= 18.1425 YYYX= -34.2499 YYYZ= 37.8953 ZZZX= 1.6483 ZZZY= 16.7158 XXYY= -168.6875 XXZZ= -134.4212 YYZZ= -113.9238 XXYZ= 16.2256 YYXZ= 2.1952 ZZXY= -5.4577 N-N= 4.357542946408D+02 E-N=-1.764401014023D+03 KE= 3.861006217511D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.644 4.418 115.971 0.977 3.198 112.528 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15644 LenP2D= 32151. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001025484 -0.000309819 -0.000166606 2 6 -0.000272858 -0.000391439 0.000049211 3 6 0.000396218 -0.000619119 -0.000176046 4 1 0.000090277 -0.000497255 -0.000081635 5 1 0.000355208 -0.001129894 -0.000414319 6 1 0.000599606 -0.000552863 -0.000219328 7 6 0.000577453 -0.000491070 -0.000094317 8 1 0.000734808 -0.000415199 -0.000098487 9 1 0.000571879 -0.000786815 0.000027205 10 1 0.000462679 -0.000441334 -0.000087780 11 6 0.000916224 0.001995716 0.000184942 12 1 0.000264251 0.003460035 -0.000409794 13 1 0.001917658 0.002451268 0.000907185 14 1 0.000974302 0.002241606 0.000214968 15 6 -0.000864824 -0.000476523 -0.000008632 16 1 -0.000891410 -0.000190858 0.000182680 17 1 -0.001423904 -0.000785605 -0.000243149 18 1 -0.000544427 -0.000801331 -0.000039500 19 8 0.000095365 -0.001209201 -0.000483446 20 1 0.001598781 0.000252909 0.000741256 21 1 -0.001261366 -0.000081919 -0.000609523 22 8 -0.000963717 -0.000778897 0.000193454 23 1 -0.004357688 -0.000442391 0.000631659 ------------------------------------------------------------------- Cartesian Forces: Max 0.004357688 RMS 0.001037522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 18 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 1.79919 # OF POINTS ALONG THE PATH = 18 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.387701 0.582273 -0.088262 2 6 0 0.103870 -0.855753 -0.187950 3 6 0 0.016164 1.242235 1.241148 4 1 0 0.444715 2.243521 1.251738 5 1 0 -1.065207 1.334627 1.327257 6 1 0 0.392446 0.714743 2.113504 7 6 0 -0.147433 1.426984 -1.246130 8 1 0 0.070983 0.994436 -2.218392 9 1 0 -1.225854 1.543134 -1.147660 10 1 0 0.308601 2.414536 -1.197237 11 6 0 1.967634 0.345783 -0.211798 12 1 0 2.473111 0.875163 0.587888 13 1 0 2.260844 -0.702688 -0.123357 14 1 0 2.286516 0.672086 -1.195683 15 6 0 0.159533 -1.776915 0.961964 16 1 0 -0.874256 -2.018551 1.219865 17 1 0 0.682153 -2.697442 0.704359 18 1 0 0.628479 -1.312406 1.821392 19 8 0 -2.661974 -0.513358 -0.028433 20 1 0 -3.464579 -0.002902 0.123880 21 1 0 -2.782550 -0.895965 -0.903058 22 8 0 -0.022052 -1.323033 -1.378758 23 1 0 0.061154 -2.290509 -1.426275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469155 0.000000 3 C 1.530007 2.539993 0.000000 4 H 2.135087 3.434294 1.089194 0.000000 5 H 2.163486 2.908669 1.088721 1.763988 0.000000 6 H 2.205752 2.801146 1.086665 1.755715 1.768387 7 C 1.529890 2.528594 2.499490 2.693830 2.733708 8 H 2.192634 2.747177 3.468837 3.706979 3.738754 9 H 2.156186 2.905834 2.709161 3.006402 2.488874 10 H 2.143192 3.428610 2.721310 2.458709 3.070280 11 C 1.602303 2.217628 2.592858 2.839477 3.541839 12 H 2.211763 3.035011 2.568672 2.535249 3.643825 13 H 2.271787 2.163362 3.268514 3.724159 4.161435 14 H 2.199987 2.848467 3.379010 3.442602 4.247143 15 C 2.592451 1.474429 3.035419 4.040942 3.363796 16 H 3.173014 2.071418 3.380241 4.461610 3.360327 17 H 3.386957 2.126604 4.031468 4.976859 4.438339 18 H 2.700844 2.126311 2.690316 3.605953 3.181120 19 O 3.241066 2.791519 3.444759 4.346348 2.793315 20 H 3.902243 3.682177 3.861894 4.647694 2.999014 21 H 3.591597 2.973957 4.123387 4.991468 3.591534 22 O 2.337405 1.285391 3.666874 4.456196 3.933680 23 H 3.185873 1.895732 4.426900 5.279801 4.689588 6 7 8 9 10 6 H 0.000000 7 C 3.476478 0.000000 8 H 4.352803 1.086322 0.000000 9 H 3.733673 1.089119 1.768989 0.000000 10 H 3.722544 1.088861 1.765192 1.765319 0.000000 11 C 2.832733 2.590819 2.836275 3.536644 2.828996 12 H 2.585034 3.245824 3.695897 4.140127 3.200225 13 H 3.240921 3.405278 3.473456 4.271999 3.831652 14 H 3.813140 2.548828 2.461388 3.619085 2.635959 15 C 2.754751 3.903188 4.219348 4.170436 4.717270 16 H 3.142295 4.298967 4.668317 4.291200 5.185923 17 H 3.703056 4.637187 4.748259 5.005292 5.466985 18 H 2.061643 4.185211 4.685316 4.517514 4.806718 19 O 3.927544 3.401563 3.812929 2.746684 4.331627 20 H 4.398893 3.863284 4.356733 3.003154 4.671857 21 H 4.666329 3.529537 3.666929 2.903848 4.538851 22 O 4.064508 2.756066 2.466638 3.117284 3.756555 23 H 4.655247 3.727695 3.379114 4.053496 4.717111 11 12 13 14 15 11 C 0.000000 12 H 1.084088 0.000000 13 H 1.092285 1.743715 0.000000 14 H 1.084522 1.804766 1.743716 0.000000 15 C 3.025359 3.539222 2.597574 3.895780 0.000000 16 H 3.964351 4.469658 3.655762 4.802591 1.092530 17 H 3.428268 3.998075 2.675149 4.187823 1.089432 18 H 2.945639 3.116032 2.611210 3.973668 1.083649 19 O 4.712220 5.355085 4.927372 5.220662 3.246285 20 H 5.453733 6.020171 5.773326 5.939020 4.121129 21 H 4.958228 5.742977 5.106967 5.314118 3.593082 22 O 2.847032 3.863366 2.678147 3.056714 2.391226 23 H 3.472702 4.460478 3.009553 3.712463 2.444820 16 17 18 19 20 16 H 0.000000 17 H 1.774556 0.000000 18 H 1.765981 1.780160 0.000000 19 O 2.649488 4.060836 3.858421 0.000000 20 H 3.460318 4.979246 4.620549 0.963296 0.000000 21 H 3.067342 4.222946 4.385336 0.962235 1.522278 22 O 2.821850 2.593121 3.265618 3.073783 3.981415 23 H 2.819754 2.256288 3.438879 3.539443 4.479612 21 22 23 21 H 0.000000 22 O 2.833554 0.000000 23 H 3.210165 0.972209 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0046851 1.5841239 1.3855198 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6935291690 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.6590739947 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15639 LenP2D= 32141. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.81D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000494 -0.002222 -0.000418 Rot= 1.000000 0.000020 0.000078 -0.000181 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1542. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1536 811. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1542. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1316 588. Error on total polarization charges = 0.00916 SCF Done: E(RB3LYP) = -388.139261276 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22072461D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25809 -19.14821 -10.36103 -10.24310 -10.21821 Alpha occ. eigenvalues -- -10.20791 -10.18529 -10.18202 -1.18149 -1.03310 Alpha occ. eigenvalues -- -0.88771 -0.80283 -0.73552 -0.72572 -0.70536 Alpha occ. eigenvalues -- -0.62384 -0.56354 -0.55411 -0.52835 -0.52164 Alpha occ. eigenvalues -- -0.47723 -0.46965 -0.44537 -0.43972 -0.43925 Alpha occ. eigenvalues -- -0.41849 -0.41556 -0.40750 -0.39507 -0.38657 Alpha occ. eigenvalues -- -0.37006 -0.36286 -0.33832 Alpha virt. eigenvalues -- -0.10461 -0.00587 0.02344 0.04008 0.05615 Alpha virt. eigenvalues -- 0.06368 0.07317 0.08111 0.08759 0.09252 Alpha virt. eigenvalues -- 0.09895 0.10698 0.11041 0.12345 0.12706 Alpha virt. eigenvalues -- 0.13354 0.14741 0.15006 0.16010 0.17365 Alpha virt. eigenvalues -- 0.18619 0.20113 0.21340 0.22358 0.22636 Alpha virt. eigenvalues -- 0.24301 0.25058 0.26596 0.27483 0.29080 Alpha virt. eigenvalues -- 0.30215 0.31241 0.31821 0.33790 0.35237 Alpha virt. eigenvalues -- 0.35608 0.37454 0.38072 0.38648 0.38720 Alpha virt. eigenvalues -- 0.40087 0.40654 0.41141 0.41791 0.42300 Alpha virt. eigenvalues -- 0.43116 0.43628 0.44332 0.45075 0.45412 Alpha virt. eigenvalues -- 0.46264 0.47080 0.47454 0.49179 0.49463 Alpha virt. eigenvalues -- 0.50800 0.51035 0.52293 0.52607 0.53937 Alpha virt. eigenvalues -- 0.54426 0.56315 0.58522 0.59885 0.61021 Alpha virt. eigenvalues -- 0.63288 0.63571 0.65931 0.69226 0.70719 Alpha virt. eigenvalues -- 0.71684 0.73603 0.74359 0.78973 0.79340 Alpha virt. eigenvalues -- 0.79661 0.80954 0.82251 0.83107 0.85263 Alpha virt. eigenvalues -- 0.85893 0.87540 0.89645 0.90877 0.91305 Alpha virt. eigenvalues -- 0.92030 0.93128 0.93820 0.95041 0.95938 Alpha virt. eigenvalues -- 0.97383 0.98075 0.98733 1.01275 1.02409 Alpha virt. eigenvalues -- 1.03250 1.04119 1.05146 1.07425 1.08090 Alpha virt. eigenvalues -- 1.08429 1.10096 1.11763 1.14275 1.15228 Alpha virt. eigenvalues -- 1.17599 1.17948 1.19703 1.20399 1.21061 Alpha virt. eigenvalues -- 1.22199 1.23519 1.24453 1.25861 1.27029 Alpha virt. eigenvalues -- 1.27954 1.29440 1.30459 1.32439 1.32598 Alpha virt. eigenvalues -- 1.33454 1.35514 1.38630 1.40059 1.40709 Alpha virt. eigenvalues -- 1.41919 1.42459 1.43230 1.46641 1.47231 Alpha virt. eigenvalues -- 1.47464 1.47868 1.50012 1.51325 1.51967 Alpha virt. eigenvalues -- 1.53768 1.53843 1.54764 1.56409 1.57248 Alpha virt. eigenvalues -- 1.58987 1.60811 1.61751 1.61982 1.65346 Alpha virt. eigenvalues -- 1.65934 1.67106 1.69400 1.70278 1.72858 Alpha virt. eigenvalues -- 1.76984 1.77934 1.78808 1.80749 1.85629 Alpha virt. eigenvalues -- 1.90202 1.90979 1.92601 1.93836 1.95995 Alpha virt. eigenvalues -- 1.97645 2.00073 2.02406 2.04484 2.06750 Alpha virt. eigenvalues -- 2.08729 2.13480 2.16692 2.19096 2.21111 Alpha virt. eigenvalues -- 2.22746 2.24922 2.29340 2.32460 2.38274 Alpha virt. eigenvalues -- 2.40511 2.42986 2.44008 2.46470 2.48734 Alpha virt. eigenvalues -- 2.50197 2.51300 2.52755 2.54782 2.56590 Alpha virt. eigenvalues -- 2.58594 2.59220 2.60868 2.62664 2.63856 Alpha virt. eigenvalues -- 2.65648 2.66941 2.69717 2.72238 2.72916 Alpha virt. eigenvalues -- 2.74258 2.75272 2.77793 2.78497 2.79451 Alpha virt. eigenvalues -- 2.81299 2.82862 2.83870 2.85450 2.87415 Alpha virt. eigenvalues -- 2.89183 2.89717 2.91175 2.93689 2.95189 Alpha virt. eigenvalues -- 2.95643 2.96071 2.98707 2.99062 3.00526 Alpha virt. eigenvalues -- 3.01903 3.03194 3.03657 3.05540 3.06264 Alpha virt. eigenvalues -- 3.07164 3.08839 3.10630 3.13813 3.14365 Alpha virt. eigenvalues -- 3.15602 3.16594 3.17808 3.20193 3.20373 Alpha virt. eigenvalues -- 3.21878 3.22758 3.25617 3.26294 3.26564 Alpha virt. eigenvalues -- 3.27805 3.28781 3.29472 3.30024 3.32560 Alpha virt. eigenvalues -- 3.33469 3.34167 3.34469 3.35531 3.36450 Alpha virt. eigenvalues -- 3.37368 3.39436 3.40593 3.41198 3.41652 Alpha virt. eigenvalues -- 3.43612 3.45276 3.47283 3.47579 3.49143 Alpha virt. eigenvalues -- 3.50586 3.51108 3.53257 3.54476 3.55576 Alpha virt. eigenvalues -- 3.56495 3.57637 3.61059 3.61182 3.63151 Alpha virt. eigenvalues -- 3.63408 3.64759 3.65420 3.66628 3.68325 Alpha virt. eigenvalues -- 3.68619 3.71233 3.72154 3.73618 3.73884 Alpha virt. eigenvalues -- 3.75790 3.77113 3.79172 3.81286 3.82286 Alpha virt. eigenvalues -- 3.85224 3.86064 3.86903 3.88485 3.89556 Alpha virt. eigenvalues -- 3.91718 3.93347 3.95053 3.95789 3.96875 Alpha virt. eigenvalues -- 3.98307 3.99672 4.00327 4.02224 4.03008 Alpha virt. eigenvalues -- 4.04555 4.05457 4.06884 4.07586 4.08048 Alpha virt. eigenvalues -- 4.09404 4.09906 4.10570 4.11601 4.12039 Alpha virt. eigenvalues -- 4.12875 4.14322 4.14973 4.16013 4.17018 Alpha virt. eigenvalues -- 4.18228 4.19066 4.20145 4.20952 4.22358 Alpha virt. eigenvalues -- 4.23614 4.24833 4.27935 4.29559 4.31470 Alpha virt. eigenvalues -- 4.33111 4.35219 4.37417 4.39748 4.40983 Alpha virt. eigenvalues -- 4.43387 4.48429 4.49571 4.50571 4.54344 Alpha virt. eigenvalues -- 4.55317 4.56702 4.57554 4.60586 4.61830 Alpha virt. eigenvalues -- 4.63413 4.64481 4.65237 4.66678 4.67497 Alpha virt. eigenvalues -- 4.69820 4.70560 4.71446 4.72383 4.73350 Alpha virt. eigenvalues -- 4.76589 4.77779 4.81067 4.82799 4.83296 Alpha virt. eigenvalues -- 4.85124 4.86793 4.90788 4.93666 4.97117 Alpha virt. eigenvalues -- 5.04779 5.07011 5.09496 5.11766 5.13278 Alpha virt. eigenvalues -- 5.16363 5.16795 5.19022 5.20170 5.22612 Alpha virt. eigenvalues -- 5.22993 5.23890 5.26337 5.27083 5.30207 Alpha virt. eigenvalues -- 5.31209 5.31647 5.34872 5.35636 5.38062 Alpha virt. eigenvalues -- 5.40210 5.41407 5.42550 5.43508 5.45209 Alpha virt. eigenvalues -- 5.47443 5.48738 5.49496 5.55852 5.57419 Alpha virt. eigenvalues -- 5.58420 5.61286 5.62760 5.63333 5.65316 Alpha virt. eigenvalues -- 5.68476 5.69854 5.70890 5.74367 5.75935 Alpha virt. eigenvalues -- 5.88462 6.00409 6.10775 6.12866 6.39196 Alpha virt. eigenvalues -- 6.40400 6.41969 6.52492 6.53590 6.56121 Alpha virt. eigenvalues -- 6.60226 6.71176 6.75590 6.79258 6.80491 Alpha virt. eigenvalues -- 6.89830 7.01971 7.36957 7.38321 7.39497 Alpha virt. eigenvalues -- 7.43437 7.67035 22.86757 23.11051 23.56970 Alpha virt. eigenvalues -- 23.66096 23.71516 23.78984 43.72779 44.11086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.036431 0.224272 0.317922 -0.037997 -0.042593 -0.015842 2 C 0.224272 4.922176 -0.027537 0.010119 -0.004571 -0.012438 3 C 0.317922 -0.027537 4.893165 0.414946 0.418433 0.402823 4 H -0.037997 0.010119 0.414946 0.560742 -0.020604 -0.021573 5 H -0.042593 -0.004571 0.418433 -0.020604 0.549778 -0.018075 6 H -0.015842 -0.012438 0.402823 -0.021573 -0.018075 0.559273 7 C 0.313678 -0.043599 -0.063650 -0.011951 -0.005742 0.009398 8 H -0.005012 -0.021641 0.008656 0.000019 -0.000054 -0.000382 9 H -0.058370 0.002578 -0.006469 -0.000329 0.002976 0.000069 10 H -0.045014 0.013565 -0.009345 0.002840 0.000134 0.000067 11 C 0.267848 0.002812 -0.028935 -0.005908 0.006162 -0.006264 12 H -0.031288 0.003143 -0.009616 0.001636 0.000192 0.000073 13 H -0.046367 0.008351 0.001474 0.000094 -0.000343 0.000799 14 H -0.028536 -0.003068 0.005394 0.000368 -0.000286 -0.000169 15 C -0.051149 0.327229 -0.015202 0.000209 -0.000415 -0.000991 16 H 0.004656 -0.030300 0.000475 0.000049 0.000088 -0.000471 17 H 0.002610 -0.021676 0.001047 0.000009 -0.000069 0.000135 18 H 0.016394 -0.045705 -0.009387 0.000363 0.000066 0.000265 19 O -0.030616 0.046213 -0.008977 0.000211 0.010205 0.000065 20 H 0.001565 -0.003601 0.000276 -0.000021 -0.000867 0.000008 21 H -0.000717 -0.003515 0.000808 -0.000033 -0.000589 -0.000010 22 O -0.070455 0.411731 0.001451 -0.000166 0.000091 -0.000029 23 H 0.011690 -0.032464 -0.000461 0.000030 -0.000030 -0.000008 7 8 9 10 11 12 1 C 0.313678 -0.005012 -0.058370 -0.045014 0.267848 -0.031288 2 C -0.043599 -0.021641 0.002578 0.013565 0.002812 0.003143 3 C -0.063650 0.008656 -0.006469 -0.009345 -0.028935 -0.009616 4 H -0.011951 0.000019 -0.000329 0.002840 -0.005908 0.001636 5 H -0.005742 -0.000054 0.002976 0.000134 0.006162 0.000192 6 H 0.009398 -0.000382 0.000069 0.000067 -0.006264 0.000073 7 C 4.913446 0.398115 0.414048 0.416908 -0.025067 0.001999 8 H 0.398115 0.552792 -0.020509 -0.019871 -0.006046 -0.000006 9 H 0.414048 -0.020509 0.561886 -0.017756 0.005238 -0.000272 10 H 0.416908 -0.019871 -0.017756 0.553475 -0.005356 0.000623 11 C -0.025067 -0.006046 0.005238 -0.005356 4.878726 0.404265 12 H 0.001999 -0.000006 -0.000272 0.000623 0.404265 0.543501 13 H 0.004471 0.000283 -0.000360 0.000107 0.399215 -0.016041 14 H -0.011497 0.001812 0.000266 0.000117 0.413553 -0.017242 15 C 0.003942 -0.000737 0.002188 -0.000040 -0.004182 -0.001137 16 H -0.000186 0.000006 -0.000262 -0.000025 0.001771 -0.000058 17 H -0.000444 -0.000008 -0.000029 0.000017 -0.003443 0.000275 18 H 0.000684 -0.000035 -0.000075 -0.000045 -0.000946 -0.000267 19 O -0.007959 -0.000639 0.020043 0.000519 -0.000306 -0.000007 20 H -0.000549 0.000006 0.000514 0.000014 -0.000012 0.000001 21 H -0.000095 0.000075 -0.000126 0.000005 0.000061 -0.000002 22 O -0.000772 0.008051 0.000225 0.000075 -0.005658 0.000573 23 H -0.000484 -0.000265 -0.000149 0.000021 -0.001704 0.000097 13 14 15 16 17 18 1 C -0.046367 -0.028536 -0.051149 0.004656 0.002610 0.016394 2 C 0.008351 -0.003068 0.327229 -0.030300 -0.021676 -0.045705 3 C 0.001474 0.005394 -0.015202 0.000475 0.001047 -0.009387 4 H 0.000094 0.000368 0.000209 0.000049 0.000009 0.000363 5 H -0.000343 -0.000286 -0.000415 0.000088 -0.000069 0.000066 6 H 0.000799 -0.000169 -0.000991 -0.000471 0.000135 0.000265 7 C 0.004471 -0.011497 0.003942 -0.000186 -0.000444 0.000684 8 H 0.000283 0.001812 -0.000737 0.000006 -0.000008 -0.000035 9 H -0.000360 0.000266 0.002188 -0.000262 -0.000029 -0.000075 10 H 0.000107 0.000117 -0.000040 -0.000025 0.000017 -0.000045 11 C 0.399215 0.413553 -0.004182 0.001771 -0.003443 -0.000946 12 H -0.016041 -0.017242 -0.001137 -0.000058 0.000275 -0.000267 13 H 0.556150 -0.016273 -0.006187 0.000617 -0.002206 -0.000555 14 H -0.016273 0.527109 0.000490 -0.000054 0.000188 -0.000025 15 C -0.006187 0.000490 4.850760 0.377546 0.400087 0.413237 16 H 0.000617 -0.000054 0.377546 0.493519 -0.009179 -0.010208 17 H -0.002206 0.000188 0.400087 -0.009179 0.514518 -0.016702 18 H -0.000555 -0.000025 0.413237 -0.010208 -0.016702 0.526477 19 O -0.000020 -0.000008 -0.018656 0.018954 0.000539 -0.000005 20 H 0.000000 0.000001 0.001341 -0.000772 -0.000020 -0.000009 21 H 0.000008 -0.000002 0.001022 -0.001416 -0.000093 0.000023 22 O -0.001845 0.001888 -0.048079 -0.001088 -0.004376 0.003301 23 H -0.000275 0.000098 -0.008029 0.000200 0.004894 0.000467 19 20 21 22 23 1 C -0.030616 0.001565 -0.000717 -0.070455 0.011690 2 C 0.046213 -0.003601 -0.003515 0.411731 -0.032464 3 C -0.008977 0.000276 0.000808 0.001451 -0.000461 4 H 0.000211 -0.000021 -0.000033 -0.000166 0.000030 5 H 0.010205 -0.000867 -0.000589 0.000091 -0.000030 6 H 0.000065 0.000008 -0.000010 -0.000029 -0.000008 7 C -0.007959 -0.000549 -0.000095 -0.000772 -0.000484 8 H -0.000639 0.000006 0.000075 0.008051 -0.000265 9 H 0.020043 0.000514 -0.000126 0.000225 -0.000149 10 H 0.000519 0.000014 0.000005 0.000075 0.000021 11 C -0.000306 -0.000012 0.000061 -0.005658 -0.001704 12 H -0.000007 0.000001 -0.000002 0.000573 0.000097 13 H -0.000020 0.000000 0.000008 -0.001845 -0.000275 14 H -0.000008 0.000001 -0.000002 0.001888 0.000098 15 C -0.018656 0.001341 0.001022 -0.048079 -0.008029 16 H 0.018954 -0.000772 -0.001416 -0.001088 0.000200 17 H 0.000539 -0.000020 -0.000093 -0.004376 0.004894 18 H -0.000005 -0.000009 0.000023 0.003301 0.000467 19 O 7.765276 0.314134 0.304297 -0.007598 -0.000040 20 H 0.314134 0.480211 -0.010863 0.000290 0.000017 21 H 0.304297 -0.010863 0.476912 0.004026 -0.000084 22 O -0.007598 0.000290 0.004026 7.546370 0.320985 23 H -0.000040 0.000017 -0.000084 0.320985 0.435758 Mulliken charges: 1 1 C 0.266891 2 C 0.277927 3 C -0.287292 4 H 0.106947 5 H 0.106113 6 H 0.103280 7 C -0.304694 8 H 0.105391 9 H 0.094677 10 H 0.108964 11 C -0.285822 12 H 0.119558 13 H 0.118903 14 H 0.125877 15 C -0.223246 16 H 0.156140 17 H 0.133926 18 H 0.122688 19 O -0.405623 20 H 0.218338 21 H 0.230311 22 O -0.158990 23 H 0.269738 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266891 2 C 0.277927 3 C 0.029047 7 C 0.004337 11 C 0.078516 15 C 0.189508 19 O 0.043026 22 O 0.110748 Electronic spatial extent (au): = 1113.0881 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4719 Y= -4.4774 Z= -1.2272 Tot= 4.6665 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1159 YY= -33.6084 ZZ= -44.1288 XY= -0.7253 XZ= 2.9846 YZ= 3.7154 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1685 YY= 3.6759 ZZ= -6.8444 XY= -0.7253 XZ= 2.9846 YZ= 3.7154 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8140 YYY= -23.3009 ZZZ= 11.0677 XYY= 4.8236 XXY= 4.9310 XXZ= -4.2861 XZZ= -0.0041 YZZ= -6.0696 YYZ= -5.9463 XYZ= -4.2259 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.7691 YYYY= -402.1644 ZZZZ= -323.4185 XXXY= -38.5839 XXXZ= 18.0818 YYYX= -35.0541 YYYZ= 38.1872 ZZZX= 1.7275 ZZZY= 16.8222 XXYY= -169.0313 XXZZ= -134.3599 YYZZ= -113.9323 XXYZ= 16.3483 YYXZ= 2.6197 ZZXY= -5.6054 N-N= 4.356590739947D+02 E-N=-1.764210805140D+03 KE= 3.861001292501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.410 4.470 115.883 0.995 3.161 112.657 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15639 LenP2D= 32141. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000902338 -0.000287763 -0.000147873 2 6 -0.000188055 -0.000333442 0.000039376 3 6 0.000340072 -0.000571776 -0.000134028 4 1 0.000013352 -0.000441665 -0.000041890 5 1 0.000304899 -0.001058260 -0.000284484 6 1 0.000558858 -0.000518952 -0.000196418 7 6 0.000517597 -0.000451616 -0.000106710 8 1 0.000689153 -0.000400996 -0.000094275 9 1 0.000501484 -0.000718680 -0.000069150 10 1 0.000380366 -0.000393687 -0.000101196 11 6 0.000861344 0.001742396 0.000188245 12 1 0.000123395 0.003159976 -0.000390202 13 1 0.001944923 0.002221150 0.000892941 14 1 0.000824964 0.001914779 0.000154708 15 6 -0.000741090 -0.000401834 -0.000015499 16 1 -0.000816248 -0.000025338 0.000071421 17 1 -0.001329853 -0.000697290 -0.000242611 18 1 -0.000454211 -0.000788709 0.000009429 19 8 0.000057780 -0.001150019 -0.000488534 20 1 0.001624441 0.000215445 0.000724887 21 1 -0.001215300 -0.000043134 -0.000545375 22 8 -0.000935401 -0.000685709 0.000181437 23 1 -0.003964807 -0.000284876 0.000595802 ------------------------------------------------------------------- Cartesian Forces: Max 0.003964807 RMS 0.000950287 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 19 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.89915 # OF POINTS ALONG THE PATH = 19 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.393654 0.580326 -0.089241 2 6 0 0.102551 -0.857839 -0.187758 3 6 0 0.018401 1.238354 1.240293 4 1 0 0.444607 2.240591 1.251552 5 1 0 -1.063225 1.327377 1.325609 6 1 0 0.396281 0.711204 2.112211 7 6 0 -0.143989 1.423921 -1.246899 8 1 0 0.075720 0.991667 -2.219059 9 1 0 -1.222511 1.538256 -1.148400 10 1 0 0.311059 2.411918 -1.197990 11 6 0 1.973120 0.357340 -0.210897 12 1 0 2.473884 0.896682 0.585492 13 1 0 2.274362 -0.688142 -0.117066 14 1 0 2.291910 0.684531 -1.194735 15 6 0 0.154745 -1.779531 0.961770 16 1 0 -0.879819 -2.018255 1.220087 17 1 0 0.673126 -2.702198 0.702673 18 1 0 0.625586 -1.317832 1.821564 19 8 0 -2.660179 -0.521592 -0.031129 20 1 0 -3.454492 -0.000671 0.129161 21 1 0 -2.791032 -0.896583 -0.907654 22 8 0 -0.028692 -1.325188 -1.377178 23 1 0 0.034934 -2.294335 -1.422403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470634 0.000000 3 C 1.530188 2.537802 0.000000 4 H 2.134666 3.433494 1.089154 0.000000 5 H 2.163881 2.902496 1.088632 1.764370 0.000000 6 H 2.205341 2.799649 1.086702 1.755590 1.768777 7 C 1.529995 2.527645 2.499386 2.693632 2.733516 8 H 2.192353 2.747285 3.468611 3.706890 3.738257 9 H 2.156719 2.901705 2.708443 3.005383 2.488084 10 H 2.142633 3.428608 2.721787 2.459156 3.071390 11 C 1.599762 2.230745 2.589028 2.832269 3.538533 12 H 2.209684 3.049505 2.564157 2.523429 3.639288 13 H 2.268667 2.179578 3.262387 3.714646 4.157297 14 H 2.199171 2.861153 3.377118 3.437757 4.245270 15 C 2.594346 1.474333 3.033776 4.040962 3.356890 16 H 3.176271 2.072111 3.378270 4.460141 3.352317 17 H 3.388244 2.126049 4.030589 4.978418 4.431754 18 H 2.703326 2.126626 2.690843 3.608329 3.177293 19 O 3.247075 2.787521 3.448003 4.349095 2.794582 20 H 3.897882 3.672564 3.851076 4.635298 2.985524 21 H 3.604619 2.982041 4.130925 4.997337 3.594270 22 O 2.338406 1.284663 3.664030 4.455223 3.925737 23 H 3.188993 1.895373 4.423812 5.280475 4.676999 6 7 8 9 10 6 H 0.000000 7 C 3.476130 0.000000 8 H 4.352163 1.086375 0.000000 9 H 3.733108 1.089029 1.769314 0.000000 10 H 3.722516 1.088852 1.764959 1.765667 0.000000 11 C 2.829925 2.587093 2.834646 3.533488 2.821009 12 H 2.584900 3.238657 3.691304 4.132957 3.186622 13 H 3.233425 3.403786 3.474789 4.271840 3.825353 14 H 3.811826 2.546179 2.460706 3.616925 2.628240 15 C 2.754199 3.902508 4.219415 4.166217 4.717758 16 H 3.142334 4.298377 4.669091 4.286716 5.185722 17 H 3.703343 4.636094 4.747426 5.000136 5.467887 18 H 2.062533 4.186278 4.686446 4.515904 4.809124 19 O 3.931367 3.405045 3.816037 2.749211 4.335355 20 H 4.389500 3.857776 4.354454 2.997032 4.664900 21 H 4.675845 3.536475 3.674715 2.906313 4.544605 22 O 4.062429 2.754608 2.467282 3.110764 3.756793 23 H 4.653744 3.726693 3.381439 4.042895 4.719684 11 12 13 14 15 11 C 0.000000 12 H 1.084384 0.000000 13 H 1.092055 1.745011 0.000000 14 H 1.084720 1.802035 1.745253 0.000000 15 C 3.041029 3.561195 2.616829 3.910191 0.000000 16 H 3.978747 4.488529 3.675056 4.816252 1.092721 17 H 3.447516 4.025966 2.700435 4.206014 1.089571 18 H 2.958538 3.138176 2.621690 3.985493 1.083561 19 O 4.719354 5.361934 4.938099 5.227992 3.239144 20 H 5.450027 6.013246 5.775207 5.936610 4.109035 21 H 4.975433 5.758873 5.130954 5.330913 3.598881 22 O 2.863278 3.879648 2.701438 3.075296 2.389718 23 H 3.500813 4.490290 3.049393 3.744250 2.442061 16 17 18 19 20 16 H 0.000000 17 H 1.774016 0.000000 18 H 1.765960 1.780631 0.000000 19 O 2.641065 4.050238 3.855221 0.000000 20 H 3.448145 4.966326 4.609358 0.963320 0.000000 21 H 3.072159 4.225374 4.393104 0.962307 1.522440 22 O 2.819670 2.591232 3.264978 3.063060 3.969824 23 H 2.809937 2.256012 3.438859 3.513104 4.454699 21 22 23 21 H 0.000000 22 O 2.834550 0.000000 23 H 3.194489 0.972286 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0118967 1.5786597 1.3839985 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6034200478 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.5689703319 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.83D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000477 -0.002264 -0.000440 Rot= 1.000000 0.000013 0.000075 -0.000193 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.21D-15 for 1541 701. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.18D-15 for 1533 790. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -388.140013933 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19479838D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 2.06D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.87D-02 3.83D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.63D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 1.05D-06 1.02D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.85D-09 3.67D-06. 48 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 2.16D-12 1.25D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 2.25D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25885 -19.14841 -10.36123 -10.24260 -10.21830 Alpha occ. eigenvalues -- -10.20699 -10.18516 -10.18186 -1.18217 -1.03325 Alpha occ. eigenvalues -- -0.88714 -0.80299 -0.73510 -0.72558 -0.70544 Alpha occ. eigenvalues -- -0.62374 -0.56378 -0.55423 -0.52814 -0.52192 Alpha occ. eigenvalues -- -0.47684 -0.46919 -0.44544 -0.44002 -0.43930 Alpha occ. eigenvalues -- -0.41888 -0.41564 -0.40740 -0.39466 -0.38602 Alpha occ. eigenvalues -- -0.36971 -0.36316 -0.33851 Alpha virt. eigenvalues -- -0.10550 -0.00603 0.02348 0.03993 0.05622 Alpha virt. eigenvalues -- 0.06392 0.07342 0.08121 0.08772 0.09289 Alpha virt. eigenvalues -- 0.09898 0.10669 0.11039 0.12388 0.12687 Alpha virt. eigenvalues -- 0.13359 0.14726 0.15006 0.16049 0.17361 Alpha virt. eigenvalues -- 0.18629 0.20091 0.21372 0.22388 0.22661 Alpha virt. eigenvalues -- 0.24346 0.25096 0.26643 0.27500 0.29049 Alpha virt. eigenvalues -- 0.30225 0.31244 0.31802 0.33793 0.35206 Alpha virt. eigenvalues -- 0.35643 0.37536 0.38054 0.38626 0.38737 Alpha virt. eigenvalues -- 0.39988 0.40575 0.41133 0.41731 0.42302 Alpha virt. eigenvalues -- 0.43124 0.43607 0.44324 0.45072 0.45472 Alpha virt. eigenvalues -- 0.46286 0.46993 0.47478 0.49216 0.49471 Alpha virt. eigenvalues -- 0.50817 0.51037 0.52304 0.52599 0.53940 Alpha virt. eigenvalues -- 0.54429 0.56364 0.58448 0.59914 0.60929 Alpha virt. eigenvalues -- 0.63241 0.63546 0.65786 0.69148 0.70676 Alpha virt. eigenvalues -- 0.71708 0.73752 0.74528 0.78953 0.79391 Alpha virt. eigenvalues -- 0.79642 0.80953 0.82255 0.83184 0.85179 Alpha virt. eigenvalues -- 0.85861 0.87681 0.89660 0.90809 0.91086 Alpha virt. eigenvalues -- 0.91989 0.93140 0.93779 0.95043 0.95984 Alpha virt. eigenvalues -- 0.97379 0.98001 0.98670 1.01289 1.02390 Alpha virt. eigenvalues -- 1.03236 1.04207 1.05122 1.07402 1.07990 Alpha virt. eigenvalues -- 1.08365 1.10078 1.11700 1.14307 1.15229 Alpha virt. eigenvalues -- 1.17561 1.17989 1.19720 1.20297 1.20922 Alpha virt. eigenvalues -- 1.22296 1.23686 1.24369 1.25717 1.26953 Alpha virt. eigenvalues -- 1.27844 1.29446 1.30445 1.32412 1.32562 Alpha virt. eigenvalues -- 1.33394 1.35368 1.38628 1.40038 1.40607 Alpha virt. eigenvalues -- 1.41972 1.42405 1.43213 1.46594 1.47203 Alpha virt. eigenvalues -- 1.47349 1.47804 1.49984 1.51404 1.52042 Alpha virt. eigenvalues -- 1.53757 1.53965 1.54710 1.56402 1.57244 Alpha virt. eigenvalues -- 1.59078 1.60799 1.61751 1.61942 1.65356 Alpha virt. eigenvalues -- 1.65845 1.67181 1.69457 1.70257 1.73061 Alpha virt. eigenvalues -- 1.76900 1.77936 1.78667 1.80698 1.85585 Alpha virt. eigenvalues -- 1.90187 1.90968 1.92420 1.93790 1.96148 Alpha virt. eigenvalues -- 1.97540 2.00154 2.02377 2.04551 2.06662 Alpha virt. eigenvalues -- 2.08624 2.13517 2.16711 2.19055 2.21102 Alpha virt. eigenvalues -- 2.22747 2.24868 2.29228 2.32557 2.38180 Alpha virt. eigenvalues -- 2.40260 2.42860 2.44159 2.46456 2.48630 Alpha virt. eigenvalues -- 2.50175 2.51256 2.52606 2.54746 2.56592 Alpha virt. eigenvalues -- 2.58503 2.59179 2.60786 2.62608 2.63934 Alpha virt. eigenvalues -- 2.65617 2.66947 2.69597 2.72233 2.73011 Alpha virt. eigenvalues -- 2.74227 2.75237 2.77728 2.78435 2.79386 Alpha virt. eigenvalues -- 2.81273 2.82761 2.83931 2.85463 2.87454 Alpha virt. eigenvalues -- 2.89083 2.89641 2.91199 2.93525 2.95020 Alpha virt. eigenvalues -- 2.95598 2.96054 2.98523 2.98858 3.00509 Alpha virt. eigenvalues -- 3.02001 3.03084 3.03591 3.05662 3.06139 Alpha virt. eigenvalues -- 3.07202 3.08731 3.10545 3.13568 3.14355 Alpha virt. eigenvalues -- 3.15702 3.16702 3.17784 3.20135 3.20390 Alpha virt. eigenvalues -- 3.21848 3.22585 3.25594 3.26226 3.26631 Alpha virt. eigenvalues -- 3.27864 3.28689 3.29494 3.29885 3.32554 Alpha virt. eigenvalues -- 3.33129 3.34263 3.34498 3.35707 3.36424 Alpha virt. eigenvalues -- 3.37310 3.39288 3.40622 3.41206 3.41557 Alpha virt. eigenvalues -- 3.43594 3.45219 3.47396 3.47578 3.49046 Alpha virt. eigenvalues -- 3.50588 3.50992 3.53273 3.54325 3.55585 Alpha virt. eigenvalues -- 3.56541 3.57630 3.61097 3.61277 3.62978 Alpha virt. eigenvalues -- 3.63325 3.64738 3.65246 3.66604 3.68094 Alpha virt. eigenvalues -- 3.68529 3.71358 3.72117 3.73471 3.73972 Alpha virt. eigenvalues -- 3.75784 3.77179 3.79093 3.81311 3.82321 Alpha virt. eigenvalues -- 3.85165 3.85884 3.86962 3.88580 3.89528 Alpha virt. eigenvalues -- 3.91812 3.93357 3.94978 3.95615 3.96964 Alpha virt. eigenvalues -- 3.98215 3.99596 4.00409 4.01934 4.03064 Alpha virt. eigenvalues -- 4.04581 4.05662 4.06888 4.07628 4.08144 Alpha virt. eigenvalues -- 4.09425 4.09880 4.10594 4.11613 4.11972 Alpha virt. eigenvalues -- 4.12859 4.14322 4.15041 4.16004 4.17009 Alpha virt. eigenvalues -- 4.18221 4.19034 4.20104 4.20942 4.22573 Alpha virt. eigenvalues -- 4.23620 4.24745 4.27805 4.29540 4.31497 Alpha virt. eigenvalues -- 4.33146 4.35228 4.37383 4.39653 4.40899 Alpha virt. eigenvalues -- 4.43494 4.48468 4.49743 4.50652 4.54326 Alpha virt. eigenvalues -- 4.55295 4.56684 4.57389 4.60276 4.61897 Alpha virt. eigenvalues -- 4.63477 4.64473 4.65335 4.66659 4.67434 Alpha virt. eigenvalues -- 4.69902 4.70573 4.71283 4.72385 4.73214 Alpha virt. eigenvalues -- 4.76558 4.77687 4.81146 4.82690 4.83214 Alpha virt. eigenvalues -- 4.84974 4.86877 4.90692 4.93449 4.97126 Alpha virt. eigenvalues -- 5.04686 5.07191 5.09672 5.11759 5.13371 Alpha virt. eigenvalues -- 5.16243 5.16820 5.18958 5.20341 5.22551 Alpha virt. eigenvalues -- 5.23006 5.23799 5.26233 5.27059 5.30272 Alpha virt. eigenvalues -- 5.31256 5.31675 5.34798 5.35663 5.38117 Alpha virt. eigenvalues -- 5.40160 5.41390 5.42429 5.43536 5.45258 Alpha virt. eigenvalues -- 5.47334 5.48722 5.49406 5.55756 5.57319 Alpha virt. eigenvalues -- 5.58407 5.61311 5.62776 5.63378 5.65220 Alpha virt. eigenvalues -- 5.68572 5.69731 5.70874 5.74183 5.75742 Alpha virt. eigenvalues -- 5.88767 6.00014 6.10590 6.12787 6.39188 Alpha virt. eigenvalues -- 6.40072 6.41919 6.52345 6.53546 6.56064 Alpha virt. eigenvalues -- 6.60248 6.71196 6.75617 6.79163 6.80364 Alpha virt. eigenvalues -- 6.89713 7.02008 7.36913 7.38235 7.39414 Alpha virt. eigenvalues -- 7.43534 7.67006 22.86549 23.10752 23.56690 Alpha virt. eigenvalues -- 23.66053 23.71330 23.78987 43.72735 44.10744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.029096 0.228827 0.317803 -0.037922 -0.042366 -0.016066 2 C 0.228827 4.916998 -0.027243 0.010186 -0.004597 -0.012562 3 C 0.317803 -0.027243 4.893956 0.414680 0.418504 0.403160 4 H -0.037922 0.010186 0.414680 0.561123 -0.020522 -0.021597 5 H -0.042366 -0.004597 0.418504 -0.020522 0.549696 -0.018070 6 H -0.016066 -0.012562 0.403160 -0.021597 -0.018070 0.559010 7 C 0.314026 -0.044096 -0.063141 -0.011889 -0.005863 0.009397 8 H -0.005318 -0.021620 0.008637 0.000019 -0.000055 -0.000383 9 H -0.057690 0.002252 -0.006546 -0.000326 0.002994 0.000068 10 H -0.044994 0.013587 -0.009311 0.002825 0.000151 0.000066 11 C 0.268971 0.002956 -0.029151 -0.006064 0.006200 -0.006208 12 H -0.031628 0.002967 -0.009850 0.001693 0.000205 0.000045 13 H -0.045814 0.007885 0.001417 0.000096 -0.000342 0.000815 14 H -0.029063 -0.002914 0.005515 0.000367 -0.000291 -0.000171 15 C -0.050953 0.326578 -0.015407 0.000208 -0.000469 -0.000913 16 H 0.004611 -0.029637 0.000470 0.000051 0.000073 -0.000480 17 H 0.002548 -0.021964 0.001056 0.000009 -0.000069 0.000137 18 H 0.016283 -0.045384 -0.009364 0.000360 0.000066 0.000246 19 O -0.029492 0.045409 -0.008906 0.000211 0.010064 0.000068 20 H 0.001517 -0.003558 0.000263 -0.000022 -0.000856 0.000008 21 H -0.000744 -0.003410 0.000791 -0.000032 -0.000578 -0.000010 22 O -0.070654 0.412926 0.001506 -0.000167 0.000096 -0.000031 23 H 0.011705 -0.032652 -0.000470 0.000030 -0.000030 -0.000009 7 8 9 10 11 12 1 C 0.314026 -0.005318 -0.057690 -0.044994 0.268971 -0.031628 2 C -0.044096 -0.021620 0.002252 0.013587 0.002956 0.002967 3 C -0.063141 0.008637 -0.006546 -0.009311 -0.029151 -0.009850 4 H -0.011889 0.000019 -0.000326 0.002825 -0.006064 0.001693 5 H -0.005863 -0.000055 0.002994 0.000151 0.006200 0.000205 6 H 0.009397 -0.000383 0.000068 0.000066 -0.006208 0.000045 7 C 4.914221 0.398331 0.413909 0.416807 -0.025584 0.002003 8 H 0.398331 0.552937 -0.020497 -0.019900 -0.006012 -0.000006 9 H 0.413909 -0.020497 0.561802 -0.017662 0.005282 -0.000276 10 H 0.416807 -0.019900 -0.017662 0.553597 -0.005425 0.000630 11 C -0.025584 -0.006012 0.005282 -0.005425 4.877443 0.404881 12 H 0.002003 -0.000006 -0.000276 0.000630 0.404881 0.544873 13 H 0.004556 0.000281 -0.000361 0.000106 0.399266 -0.016057 14 H -0.011672 0.001830 0.000271 0.000091 0.413889 -0.017733 15 C 0.003918 -0.000746 0.002220 -0.000039 -0.004010 -0.001063 16 H -0.000185 0.000005 -0.000265 -0.000025 0.001686 -0.000052 17 H -0.000436 -0.000008 -0.000029 0.000017 -0.003253 0.000256 18 H 0.000678 -0.000034 -0.000076 -0.000045 -0.001055 -0.000241 19 O -0.007983 -0.000631 0.019940 0.000519 -0.000307 -0.000006 20 H -0.000572 0.000005 0.000536 0.000014 -0.000011 0.000001 21 H -0.000112 0.000072 -0.000094 0.000005 0.000056 -0.000002 22 O -0.000788 0.007987 0.000232 0.000077 -0.004866 0.000527 23 H -0.000486 -0.000265 -0.000150 0.000020 -0.001619 0.000091 13 14 15 16 17 18 1 C -0.045814 -0.029063 -0.050953 0.004611 0.002548 0.016283 2 C 0.007885 -0.002914 0.326578 -0.029637 -0.021964 -0.045384 3 C 0.001417 0.005515 -0.015407 0.000470 0.001056 -0.009364 4 H 0.000096 0.000367 0.000208 0.000051 0.000009 0.000360 5 H -0.000342 -0.000291 -0.000469 0.000073 -0.000069 0.000066 6 H 0.000815 -0.000171 -0.000913 -0.000480 0.000137 0.000246 7 C 0.004556 -0.011672 0.003918 -0.000185 -0.000436 0.000678 8 H 0.000281 0.001830 -0.000746 0.000005 -0.000008 -0.000034 9 H -0.000361 0.000271 0.002220 -0.000265 -0.000029 -0.000076 10 H 0.000106 0.000091 -0.000039 -0.000025 0.000017 -0.000045 11 C 0.399266 0.413889 -0.004010 0.001686 -0.003253 -0.001055 12 H -0.016057 -0.017733 -0.001063 -0.000052 0.000256 -0.000241 13 H 0.555774 -0.016348 -0.005800 0.000577 -0.002123 -0.000477 14 H -0.016348 0.528809 0.000442 -0.000051 0.000181 -0.000027 15 C -0.005800 0.000442 4.851895 0.377032 0.400221 0.413000 16 H 0.000577 -0.000051 0.377032 0.492721 -0.009141 -0.010122 17 H -0.002123 0.000181 0.400221 -0.009141 0.514015 -0.016726 18 H -0.000477 -0.000027 0.413000 -0.010122 -0.016726 0.526529 19 O -0.000018 -0.000008 -0.018883 0.019032 0.000542 0.000003 20 H 0.000000 0.000001 0.001366 -0.000786 -0.000021 -0.000009 21 H 0.000007 -0.000002 0.001061 -0.001413 -0.000092 0.000020 22 O -0.001665 0.001749 -0.048285 -0.001179 -0.004349 0.003310 23 H -0.000263 0.000089 -0.007970 0.000230 0.004853 0.000469 19 20 21 22 23 1 C -0.029492 0.001517 -0.000744 -0.070654 0.011705 2 C 0.045409 -0.003558 -0.003410 0.412926 -0.032652 3 C -0.008906 0.000263 0.000791 0.001506 -0.000470 4 H 0.000211 -0.000022 -0.000032 -0.000167 0.000030 5 H 0.010064 -0.000856 -0.000578 0.000096 -0.000030 6 H 0.000068 0.000008 -0.000010 -0.000031 -0.000009 7 C -0.007983 -0.000572 -0.000112 -0.000788 -0.000486 8 H -0.000631 0.000005 0.000072 0.007987 -0.000265 9 H 0.019940 0.000536 -0.000094 0.000232 -0.000150 10 H 0.000519 0.000014 0.000005 0.000077 0.000020 11 C -0.000307 -0.000011 0.000056 -0.004866 -0.001619 12 H -0.000006 0.000001 -0.000002 0.000527 0.000091 13 H -0.000018 0.000000 0.000007 -0.001665 -0.000263 14 H -0.000008 0.000001 -0.000002 0.001749 0.000089 15 C -0.018883 0.001366 0.001061 -0.048285 -0.007970 16 H 0.019032 -0.000786 -0.001413 -0.001179 0.000230 17 H 0.000542 -0.000021 -0.000092 -0.004349 0.004853 18 H 0.000003 -0.000009 0.000020 0.003310 0.000469 19 O 7.765748 0.314214 0.304541 -0.007756 -0.000035 20 H 0.314214 0.479515 -0.010910 0.000302 0.000017 21 H 0.304541 -0.010910 0.476266 0.003945 -0.000086 22 O -0.007756 0.000302 0.003945 7.543004 0.320991 23 H -0.000035 0.000017 -0.000086 0.320991 0.435620 Mulliken charges: 1 1 C 0.267317 2 C 0.279066 3 C -0.288368 4 H 0.106684 5 H 0.106059 6 H 0.103480 7 C -0.305040 8 H 0.105370 9 H 0.094466 10 H 0.108890 11 C -0.287065 12 H 0.118742 13 H 0.118489 14 H 0.125046 15 C -0.223404 16 H 0.156851 17 H 0.134375 18 H 0.122596 19 O -0.406265 20 H 0.218984 21 H 0.230721 22 O -0.156914 23 H 0.269921 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267317 2 C 0.279066 3 C 0.027856 7 C 0.003686 11 C 0.075211 15 C 0.190418 19 O 0.043440 22 O 0.113007 APT charges: 1 1 C 0.254011 2 C 0.031261 3 C -1.021146 4 H 0.435724 5 H 0.290914 6 H 0.329795 7 C -1.059687 8 H 0.351094 9 H 0.269300 10 H 0.445839 11 C -1.069142 12 H 0.422533 13 H 0.292833 14 H 0.433096 15 C -0.973448 16 H 0.371296 17 H 0.517223 18 H 0.309983 19 O -1.144878 20 H 0.718820 21 H 0.457002 22 O -0.392185 23 H 0.729765 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.254011 2 C 0.031261 3 C 0.035287 7 C 0.006545 11 C 0.079318 15 C 0.225055 19 O 0.030943 22 O 0.337581 Electronic spatial extent (au): = 1113.8375 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5581 Y= -4.4906 Z= -1.2193 Tot= 4.6866 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1911 YY= -33.5570 ZZ= -44.1280 XY= -0.6203 XZ= 3.0368 YZ= 3.7199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.1009 YY= 3.7350 ZZ= -6.8360 XY= -0.6203 XZ= 3.0368 YZ= 3.7199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8869 YYY= -23.4347 ZZZ= 11.0982 XYY= 4.5381 XXY= 5.1605 XXZ= -4.2647 XZZ= -0.2731 YZZ= -6.0859 YYZ= -5.9437 XYZ= -4.4296 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.5784 YYYY= -401.9800 ZZZZ= -323.3018 XXXY= -40.3294 XXXZ= 18.0141 YYYX= -35.8599 YYYZ= 38.4454 ZZZX= 1.7889 ZZZY= 16.9123 XXYY= -169.3581 XXZZ= -134.2740 YYZZ= -113.9653 XXYZ= 16.4860 YYXZ= 3.0437 ZZXY= -5.7657 N-N= 4.355689703319D+02 E-N=-1.764030725635D+03 KE= 3.860994537360D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.203 4.517 115.809 1.021 3.130 112.778 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000798536 -0.000259941 -0.000131792 2 6 -0.000129643 -0.000292917 0.000024490 3 6 0.000292779 -0.000528602 -0.000099827 4 1 -0.000049593 -0.000391861 -0.000010799 5 1 0.000263605 -0.001001830 -0.000187547 6 1 0.000526006 -0.000480820 -0.000174137 7 6 0.000466637 -0.000414682 -0.000114111 8 1 0.000651852 -0.000381750 -0.000089190 9 1 0.000443985 -0.000668620 -0.000135145 10 1 0.000311989 -0.000350161 -0.000111035 11 6 0.000799596 0.001531425 0.000192687 12 1 0.000029585 0.002884411 -0.000386691 13 1 0.001876001 0.002024781 0.000888793 14 1 0.000703367 0.001618716 0.000104839 15 6 -0.000643321 -0.000342881 -0.000025334 16 1 -0.000744466 0.000098100 0.000002190 17 1 -0.001251109 -0.000621220 -0.000236978 18 1 -0.000376236 -0.000759280 0.000030465 19 8 0.000018495 -0.001084450 -0.000488325 20 1 0.001634210 0.000174782 0.000704071 21 1 -0.001162820 -0.000000383 -0.000476069 22 8 -0.000892725 -0.000568775 0.000171351 23 1 -0.003566729 -0.000184041 0.000548095 ------------------------------------------------------------------- Cartesian Forces: Max 0.003566729 RMS 0.000869158 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 20 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 1.99912 # OF POINTS ALONG THE PATH = 20 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.399425 0.578406 -0.090189 2 6 0 0.101562 -0.859781 -0.187625 3 6 0 0.020514 1.234417 1.239586 4 1 0 0.444026 2.237748 1.251555 5 1 0 -1.061362 1.319842 1.324457 6 1 0 0.400235 0.707640 2.110970 7 6 0 -0.140585 1.420842 -1.247771 8 1 0 0.080621 0.988809 -2.219746 9 1 0 -1.219268 1.533260 -1.149620 10 1 0 0.313244 2.409382 -1.198866 11 6 0 1.978611 0.368506 -0.209938 12 1 0 2.474145 0.918195 0.582896 13 1 0 2.288430 -0.673665 -0.110170 14 1 0 2.296947 0.695938 -1.194047 15 6 0 0.150148 -1.781942 0.961503 16 1 0 -0.885371 -2.017119 1.219928 17 1 0 0.663841 -2.706885 0.700871 18 1 0 0.622986 -1.323485 1.821835 19 8 0 -2.658380 -0.530199 -0.033967 20 1 0 -3.443514 0.001566 0.134815 21 1 0 -2.799965 -0.896927 -0.912269 22 8 0 -0.035414 -1.327138 -1.375684 23 1 0 0.009124 -2.297410 -1.418522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471937 0.000000 3 C 1.530433 2.535580 0.000000 4 H 2.134404 3.432667 1.089118 0.000000 5 H 2.164451 2.896470 1.088557 1.764670 0.000000 6 H 2.204950 2.798135 1.086735 1.755489 1.769084 7 C 1.530132 2.526615 2.499530 2.693647 2.733933 8 H 2.192049 2.747224 3.468561 3.706999 3.738326 9 H 2.157384 2.897701 2.708260 3.004744 2.488280 10 H 2.142210 3.428534 2.722550 2.459903 3.073076 11 C 1.597569 2.243323 2.585549 2.825770 3.535653 12 H 2.207479 3.063339 2.559598 2.511913 3.634699 13 H 2.266368 2.196140 3.256695 3.705731 4.153713 14 H 2.198388 2.872779 3.375600 3.433870 4.243861 15 C 2.596043 1.474191 3.031923 4.040841 3.349709 16 H 3.178657 2.072360 3.375427 4.457824 3.343233 17 H 3.389518 2.125412 4.029634 4.980057 4.424897 18 H 2.706105 2.127166 2.691626 3.611043 3.173577 19 O 3.253051 2.783796 3.451418 4.351899 2.796147 20 H 3.892499 3.662438 3.839261 4.621751 2.971152 21 H 3.617806 2.990877 4.138624 5.003179 3.597186 22 O 2.339376 1.284005 3.661192 4.454285 3.917886 23 H 3.191728 1.894843 4.420348 5.280730 4.664160 6 7 8 9 10 6 H 0.000000 7 C 3.475959 0.000000 8 H 4.351588 1.086425 0.000000 9 H 3.733080 1.088957 1.769550 0.000000 10 H 3.722702 1.088837 1.764748 1.765958 0.000000 11 C 2.827172 2.583699 2.833103 3.530734 2.813646 12 H 2.584656 3.231224 3.686291 4.125677 3.172981 13 H 3.225950 3.403118 3.476860 4.272578 3.819922 14 H 3.810617 2.543607 2.459661 3.614810 2.621258 15 C 2.753514 3.901697 4.219271 4.162055 4.718156 16 H 3.141824 4.296955 4.669059 4.281523 5.184705 17 H 3.703627 4.634915 4.746400 4.994922 5.468831 18 H 2.063659 4.187702 4.687776 4.514912 4.811951 19 O 3.935496 3.408691 3.819312 2.752016 4.339203 20 H 4.379284 3.851652 4.351796 2.990506 4.657200 21 H 4.685711 3.543574 3.682835 2.908736 4.550372 22 O 4.060403 2.752965 2.467695 3.103948 3.756915 23 H 4.651948 3.725180 3.383240 4.031785 4.721719 11 12 13 14 15 11 C 0.000000 12 H 1.084572 0.000000 13 H 1.091816 1.746095 0.000000 14 H 1.084906 1.799534 1.746618 0.000000 15 C 3.056138 3.582603 2.636098 3.923651 0.000000 16 H 3.992258 4.506465 3.694191 4.828572 1.092882 17 H 3.466443 4.053680 2.725998 4.223383 1.089647 18 H 2.971305 3.160204 2.632226 3.996969 1.083480 19 O 4.726556 5.368536 4.949477 5.234928 3.231973 20 H 5.445451 6.004970 5.776775 5.933036 4.096183 21 H 4.992933 5.774635 5.156062 5.347441 3.605196 22 O 2.879318 3.895567 2.725584 3.092853 2.388247 23 H 3.527983 4.519084 3.089268 3.774210 2.439286 16 17 18 19 20 16 H 0.000000 17 H 1.773486 0.000000 18 H 1.765945 1.781018 0.000000 19 O 2.631871 4.039196 3.852359 0.000000 20 H 3.434626 4.952422 4.597631 0.963170 0.000000 21 H 3.076811 4.228015 4.401575 0.962263 1.522443 22 O 2.817038 2.589351 3.264602 3.052092 3.957550 23 H 2.800019 2.255693 3.438789 3.486489 4.429317 21 22 23 21 H 0.000000 22 O 2.835943 0.000000 23 H 3.179406 0.972238 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0192646 1.5731578 1.3825491 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5206471449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4862041254 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.85D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000477 -0.002308 -0.000478 Rot= 1.000000 0.000002 0.000079 -0.000210 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1543 740. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1370 109. Error on total polarization charges = 0.00919 SCF Done: E(RB3LYP) = -388.140701644 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21399266D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25951 -19.14858 -10.36138 -10.24215 -10.21836 Alpha occ. eigenvalues -- -10.20614 -10.18507 -10.18173 -1.18279 -1.03346 Alpha occ. eigenvalues -- -0.88661 -0.80313 -0.73474 -0.72541 -0.70553 Alpha occ. eigenvalues -- -0.62366 -0.56400 -0.55439 -0.52794 -0.52221 Alpha occ. eigenvalues -- -0.47649 -0.46878 -0.44551 -0.44036 -0.43928 Alpha occ. eigenvalues -- -0.41917 -0.41571 -0.40732 -0.39429 -0.38553 Alpha occ. eigenvalues -- -0.36939 -0.36342 -0.33870 Alpha virt. eigenvalues -- -0.10628 -0.00615 0.02355 0.03980 0.05627 Alpha virt. eigenvalues -- 0.06415 0.07364 0.08131 0.08784 0.09322 Alpha virt. eigenvalues -- 0.09901 0.10641 0.11038 0.12437 0.12666 Alpha virt. eigenvalues -- 0.13368 0.14709 0.15005 0.16089 0.17355 Alpha virt. eigenvalues -- 0.18636 0.20070 0.21403 0.22414 0.22686 Alpha virt. eigenvalues -- 0.24387 0.25134 0.26689 0.27517 0.29016 Alpha virt. eigenvalues -- 0.30240 0.31246 0.31779 0.33785 0.35189 Alpha virt. eigenvalues -- 0.35681 0.37620 0.38033 0.38603 0.38760 Alpha virt. eigenvalues -- 0.39890 0.40490 0.41129 0.41671 0.42310 Alpha virt. eigenvalues -- 0.43136 0.43594 0.44319 0.45068 0.45531 Alpha virt. eigenvalues -- 0.46304 0.46904 0.47504 0.49254 0.49477 Alpha virt. eigenvalues -- 0.50827 0.51038 0.52292 0.52632 0.53947 Alpha virt. eigenvalues -- 0.54429 0.56417 0.58372 0.59940 0.60834 Alpha virt. eigenvalues -- 0.63191 0.63549 0.65646 0.69074 0.70642 Alpha virt. eigenvalues -- 0.71745 0.73898 0.74703 0.78915 0.79414 Alpha virt. eigenvalues -- 0.79663 0.80964 0.82231 0.83276 0.85077 Alpha virt. eigenvalues -- 0.85821 0.87822 0.89670 0.90691 0.90924 Alpha virt. eigenvalues -- 0.91937 0.93121 0.93742 0.95055 0.96048 Alpha virt. eigenvalues -- 0.97387 0.97925 0.98614 1.01304 1.02374 Alpha virt. eigenvalues -- 1.03226 1.04328 1.05102 1.07382 1.07890 Alpha virt. eigenvalues -- 1.08331 1.10081 1.11623 1.14353 1.15232 Alpha virt. eigenvalues -- 1.17507 1.18029 1.19741 1.20199 1.20819 Alpha virt. eigenvalues -- 1.22398 1.23844 1.24294 1.25572 1.26881 Alpha virt. eigenvalues -- 1.27725 1.29454 1.30429 1.32294 1.32595 Alpha virt. eigenvalues -- 1.33368 1.35231 1.38631 1.40002 1.40505 Alpha virt. eigenvalues -- 1.42025 1.42375 1.43189 1.46522 1.47138 Alpha virt. eigenvalues -- 1.47281 1.47762 1.49948 1.51483 1.52107 Alpha virt. eigenvalues -- 1.53747 1.54091 1.54666 1.56400 1.57249 Alpha virt. eigenvalues -- 1.59165 1.60789 1.61739 1.61911 1.65330 Alpha virt. eigenvalues -- 1.65824 1.67238 1.69516 1.70236 1.73266 Alpha virt. eigenvalues -- 1.76811 1.77945 1.78539 1.80667 1.85545 Alpha virt. eigenvalues -- 1.90144 1.90981 1.92221 1.93751 1.96282 Alpha virt. eigenvalues -- 1.97416 2.00250 2.02332 2.04587 2.06559 Alpha virt. eigenvalues -- 2.08532 2.13567 2.16739 2.19016 2.21045 Alpha virt. eigenvalues -- 2.22778 2.24856 2.29111 2.32609 2.38025 Alpha virt. eigenvalues -- 2.39999 2.42762 2.44300 2.46456 2.48556 Alpha virt. eigenvalues -- 2.50172 2.51197 2.52468 2.54726 2.56610 Alpha virt. eigenvalues -- 2.58339 2.59219 2.60674 2.62536 2.64018 Alpha virt. eigenvalues -- 2.65561 2.66977 2.69479 2.72213 2.73101 Alpha virt. eigenvalues -- 2.74197 2.75198 2.77686 2.78381 2.79332 Alpha virt. eigenvalues -- 2.81246 2.82677 2.83997 2.85472 2.87492 Alpha virt. eigenvalues -- 2.88997 2.89566 2.91262 2.93379 2.94819 Alpha virt. eigenvalues -- 2.95544 2.96069 2.98325 2.98693 3.00507 Alpha virt. eigenvalues -- 3.02103 3.02939 3.03558 3.05794 3.06038 Alpha virt. eigenvalues -- 3.07226 3.08626 3.10481 3.13305 3.14354 Alpha virt. eigenvalues -- 3.15795 3.16806 3.17769 3.20074 3.20407 Alpha virt. eigenvalues -- 3.21796 3.22422 3.25575 3.26141 3.26722 Alpha virt. eigenvalues -- 3.27855 3.28663 3.29558 3.29768 3.32490 Alpha virt. eigenvalues -- 3.32830 3.34378 3.34523 3.35872 3.36397 Alpha virt. eigenvalues -- 3.37301 3.39135 3.40652 3.41217 3.41487 Alpha virt. eigenvalues -- 3.43583 3.45185 3.47470 3.47601 3.48968 Alpha virt. eigenvalues -- 3.50593 3.50871 3.53228 3.54225 3.55585 Alpha virt. eigenvalues -- 3.56578 3.57622 3.61048 3.61413 3.62735 Alpha virt. eigenvalues -- 3.63272 3.64674 3.65177 3.66611 3.67847 Alpha virt. eigenvalues -- 3.68466 3.71432 3.72158 3.73328 3.74086 Alpha virt. eigenvalues -- 3.75789 3.77231 3.79062 3.81330 3.82350 Alpha virt. eigenvalues -- 3.85121 3.85714 3.87050 3.88663 3.89506 Alpha virt. eigenvalues -- 3.91884 3.93385 3.94905 3.95472 3.97074 Alpha virt. eigenvalues -- 3.98144 3.99515 4.00487 4.01651 4.03108 Alpha virt. eigenvalues -- 4.04615 4.05850 4.06866 4.07702 4.08248 Alpha virt. eigenvalues -- 4.09444 4.09882 4.10619 4.11633 4.11921 Alpha virt. eigenvalues -- 4.12854 4.14342 4.15105 4.16000 4.17002 Alpha virt. eigenvalues -- 4.18219 4.19006 4.20055 4.20931 4.22753 Alpha virt. eigenvalues -- 4.23640 4.24671 4.27676 4.29538 4.31537 Alpha virt. eigenvalues -- 4.33183 4.35240 4.37345 4.39548 4.40833 Alpha virt. eigenvalues -- 4.43602 4.48479 4.49921 4.50737 4.54301 Alpha virt. eigenvalues -- 4.55254 4.56680 4.57221 4.59942 4.61973 Alpha virt. eigenvalues -- 4.63564 4.64470 4.65429 4.66663 4.67393 Alpha virt. eigenvalues -- 4.69980 4.70592 4.71161 4.72381 4.73115 Alpha virt. eigenvalues -- 4.76517 4.77596 4.81204 4.82611 4.83148 Alpha virt. eigenvalues -- 4.84826 4.86932 4.90607 4.93301 4.97166 Alpha virt. eigenvalues -- 5.04606 5.07377 5.09815 5.11760 5.13459 Alpha virt. eigenvalues -- 5.16122 5.16845 5.18911 5.20497 5.22487 Alpha virt. eigenvalues -- 5.23032 5.23728 5.26124 5.27070 5.30341 Alpha virt. eigenvalues -- 5.31291 5.31743 5.34714 5.35698 5.38178 Alpha virt. eigenvalues -- 5.40089 5.41382 5.42320 5.43563 5.45314 Alpha virt. eigenvalues -- 5.47212 5.48722 5.49326 5.55653 5.57241 Alpha virt. eigenvalues -- 5.58423 5.61307 5.62776 5.63481 5.65125 Alpha virt. eigenvalues -- 5.68666 5.69600 5.70863 5.73999 5.75617 Alpha virt. eigenvalues -- 5.89090 5.99648 6.10442 6.12754 6.39196 Alpha virt. eigenvalues -- 6.39810 6.41912 6.52240 6.53510 6.56040 Alpha virt. eigenvalues -- 6.60280 6.71222 6.75659 6.79024 6.80339 Alpha virt. eigenvalues -- 6.89607 7.02048 7.36920 7.38164 7.39373 Alpha virt. eigenvalues -- 7.43662 7.67017 22.86345 23.10474 23.56431 Alpha virt. eigenvalues -- 23.65992 23.71193 23.78975 43.72732 44.10440 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.021849 0.233299 0.317691 -0.037845 -0.042124 -0.016278 2 C 0.233299 4.912340 -0.026973 0.010255 -0.004620 -0.012690 3 C 0.317691 -0.026973 4.894642 0.414413 0.418554 0.403498 4 H -0.037845 0.010255 0.414413 0.561472 -0.020444 -0.021621 5 H -0.042124 -0.004620 0.418554 -0.020444 0.549589 -0.018065 6 H -0.016278 -0.012690 0.403498 -0.021621 -0.018065 0.558728 7 C 0.314417 -0.044641 -0.062595 -0.011816 -0.005973 0.009389 8 H -0.005592 -0.021613 0.008615 0.000019 -0.000057 -0.000383 9 H -0.056959 0.001896 -0.006614 -0.000323 0.003007 0.000066 10 H -0.044975 0.013610 -0.009271 0.002810 0.000168 0.000065 11 C 0.269900 0.003189 -0.029359 -0.006224 0.006238 -0.006152 12 H -0.031961 0.002802 -0.010070 0.001754 0.000217 0.000015 13 H -0.045195 0.007480 0.001355 0.000099 -0.000340 0.000831 14 H -0.029527 -0.002802 0.005630 0.000365 -0.000296 -0.000172 15 C -0.050722 0.325792 -0.015618 0.000207 -0.000528 -0.000830 16 H 0.004532 -0.028976 0.000470 0.000052 0.000058 -0.000490 17 H 0.002506 -0.022262 0.001063 0.000008 -0.000069 0.000139 18 H 0.016150 -0.045033 -0.009336 0.000358 0.000067 0.000221 19 O -0.028300 0.044508 -0.008822 0.000211 0.009911 0.000071 20 H 0.001466 -0.003508 0.000249 -0.000023 -0.000844 0.000008 21 H -0.000768 -0.003309 0.000772 -0.000032 -0.000565 -0.000010 22 O -0.070887 0.414011 0.001561 -0.000167 0.000101 -0.000032 23 H 0.011734 -0.032885 -0.000480 0.000030 -0.000029 -0.000009 7 8 9 10 11 12 1 C 0.314417 -0.005592 -0.056959 -0.044975 0.269900 -0.031961 2 C -0.044641 -0.021613 0.001896 0.013610 0.003189 0.002802 3 C -0.062595 0.008615 -0.006614 -0.009271 -0.029359 -0.010070 4 H -0.011816 0.000019 -0.000323 0.002810 -0.006224 0.001754 5 H -0.005973 -0.000057 0.003007 0.000168 0.006238 0.000217 6 H 0.009389 -0.000383 0.000066 0.000065 -0.006152 0.000015 7 C 4.914885 0.398531 0.413745 0.416712 -0.026054 0.001988 8 H 0.398531 0.553084 -0.020483 -0.019924 -0.005987 -0.000004 9 H 0.413745 -0.020483 0.561691 -0.017572 0.005328 -0.000280 10 H 0.416712 -0.019924 -0.017572 0.553680 -0.005488 0.000639 11 C -0.026054 -0.005987 0.005328 -0.005488 4.876325 0.405479 12 H 0.001988 -0.000004 -0.000280 0.000639 0.405479 0.546118 13 H 0.004637 0.000278 -0.000361 0.000105 0.399247 -0.016070 14 H -0.011833 0.001850 0.000275 0.000064 0.414209 -0.018185 15 C 0.003894 -0.000756 0.002252 -0.000037 -0.003873 -0.000992 16 H -0.000184 0.000005 -0.000269 -0.000024 0.001610 -0.000047 17 H -0.000429 -0.000007 -0.000029 0.000017 -0.003080 0.000238 18 H 0.000670 -0.000033 -0.000076 -0.000045 -0.001152 -0.000217 19 O -0.008009 -0.000622 0.019828 0.000518 -0.000304 -0.000006 20 H -0.000595 0.000004 0.000557 0.000013 -0.000010 0.000001 21 H -0.000130 0.000069 -0.000060 0.000005 0.000050 -0.000002 22 O -0.000814 0.007924 0.000240 0.000079 -0.004122 0.000485 23 H -0.000489 -0.000265 -0.000151 0.000019 -0.001535 0.000086 13 14 15 16 17 18 1 C -0.045195 -0.029527 -0.050722 0.004532 0.002506 0.016150 2 C 0.007480 -0.002802 0.325792 -0.028976 -0.022262 -0.045033 3 C 0.001355 0.005630 -0.015618 0.000470 0.001063 -0.009336 4 H 0.000099 0.000365 0.000207 0.000052 0.000008 0.000358 5 H -0.000340 -0.000296 -0.000528 0.000058 -0.000069 0.000067 6 H 0.000831 -0.000172 -0.000830 -0.000490 0.000139 0.000221 7 C 0.004637 -0.011833 0.003894 -0.000184 -0.000429 0.000670 8 H 0.000278 0.001850 -0.000756 0.000005 -0.000007 -0.000033 9 H -0.000361 0.000275 0.002252 -0.000269 -0.000029 -0.000076 10 H 0.000105 0.000064 -0.000037 -0.000024 0.000017 -0.000045 11 C 0.399247 0.414209 -0.003873 0.001610 -0.003080 -0.001152 12 H -0.016070 -0.018185 -0.000992 -0.000047 0.000238 -0.000217 13 H 0.555282 -0.016421 -0.005449 0.000538 -0.002036 -0.000405 14 H -0.016421 0.530356 0.000401 -0.000048 0.000175 -0.000029 15 C -0.005449 0.000401 4.853132 0.376510 0.400370 0.412765 16 H 0.000538 -0.000048 0.376510 0.492009 -0.009109 -0.010041 17 H -0.002036 0.000175 0.400370 -0.009109 0.513549 -0.016747 18 H -0.000405 -0.000029 0.412765 -0.010041 -0.016747 0.526565 19 O -0.000016 -0.000009 -0.019151 0.019133 0.000546 0.000012 20 H 0.000000 0.000001 0.001394 -0.000802 -0.000021 -0.000008 21 H 0.000006 -0.000001 0.001108 -0.001412 -0.000090 0.000018 22 O -0.001500 0.001621 -0.048453 -0.001274 -0.004315 0.003318 23 H -0.000249 0.000080 -0.007911 0.000259 0.004813 0.000472 19 20 21 22 23 1 C -0.028300 0.001466 -0.000768 -0.070887 0.011734 2 C 0.044508 -0.003508 -0.003309 0.414011 -0.032885 3 C -0.008822 0.000249 0.000772 0.001561 -0.000480 4 H 0.000211 -0.000023 -0.000032 -0.000167 0.000030 5 H 0.009911 -0.000844 -0.000565 0.000101 -0.000029 6 H 0.000071 0.000008 -0.000010 -0.000032 -0.000009 7 C -0.008009 -0.000595 -0.000130 -0.000814 -0.000489 8 H -0.000622 0.000004 0.000069 0.007924 -0.000265 9 H 0.019828 0.000557 -0.000060 0.000240 -0.000151 10 H 0.000518 0.000013 0.000005 0.000079 0.000019 11 C -0.000304 -0.000010 0.000050 -0.004122 -0.001535 12 H -0.000006 0.000001 -0.000002 0.000485 0.000086 13 H -0.000016 0.000000 0.000006 -0.001500 -0.000249 14 H -0.000009 0.000001 -0.000001 0.001621 0.000080 15 C -0.019151 0.001394 0.001108 -0.048453 -0.007911 16 H 0.019133 -0.000802 -0.001412 -0.001274 0.000259 17 H 0.000546 -0.000021 -0.000090 -0.004315 0.004813 18 H 0.000012 -0.000008 0.000018 0.003318 0.000472 19 O 7.766040 0.314346 0.304860 -0.007906 -0.000029 20 H 0.314346 0.478854 -0.010971 0.000315 0.000017 21 H 0.304860 -0.010971 0.475614 0.003861 -0.000090 22 O -0.007906 0.000315 0.003861 7.539886 0.321066 23 H -0.000029 0.000017 -0.000090 0.321066 0.435595 Mulliken charges: 1 1 C 0.267588 2 C 0.280130 3 C -0.289373 4 H 0.106442 5 H 0.106045 6 H 0.103701 7 C -0.305308 8 H 0.105348 9 H 0.094290 10 H 0.108833 11 C -0.288237 12 H 0.118011 13 H 0.118184 14 H 0.124297 15 C -0.223507 16 H 0.157502 17 H 0.134769 18 H 0.122507 19 O -0.406810 20 H 0.219555 21 H 0.231076 22 O -0.154996 23 H 0.269952 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267588 2 C 0.280130 3 C 0.026815 7 C 0.003164 11 C 0.072255 15 C 0.191271 19 O 0.043822 22 O 0.114956 Electronic spatial extent (au): = 1114.5733 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6395 Y= -4.4967 Z= -1.2095 Tot= 4.7002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2642 YY= -33.5193 ZZ= -44.1256 XY= -0.5256 XZ= 3.0862 YZ= 3.7217 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0388 YY= 3.7837 ZZ= -6.8226 XY= -0.5256 XZ= 3.0862 YZ= 3.7217 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.9059 YYY= -23.5081 ZZZ= 11.1357 XYY= 4.2607 XXY= 5.3852 XXZ= -4.2473 XZZ= -0.5403 YZZ= -6.0857 YYZ= -5.9281 XYZ= -4.6295 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.5248 YYYY= -401.8490 ZZZZ= -323.2134 XXXY= -42.0928 XXXZ= 17.9524 YYYX= -36.6703 YYYZ= 38.6656 ZZZX= 1.8378 ZZZY= 16.9854 XXYY= -169.6747 XXZZ= -134.1622 YYZZ= -114.0195 XXYZ= 16.6351 YYXZ= 3.4644 ZZXY= -5.9384 N-N= 4.354862041254D+02 E-N=-1.763865328704D+03 KE= 3.860996279678D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.007 4.563 115.737 1.052 3.102 112.888 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000701081 -0.000226334 -0.000113767 2 6 -0.000089924 -0.000236426 0.000016807 3 6 0.000254470 -0.000490138 -0.000076710 4 1 -0.000102731 -0.000345551 0.000011211 5 1 0.000226406 -0.000956596 -0.000116197 6 1 0.000499299 -0.000441928 -0.000152423 7 6 0.000422036 -0.000381771 -0.000115154 8 1 0.000620610 -0.000359036 -0.000084746 9 1 0.000397531 -0.000630479 -0.000178124 10 1 0.000254872 -0.000309624 -0.000115888 11 6 0.000705209 0.001358429 0.000147741 12 1 -0.000004775 0.002658763 -0.000357361 13 1 0.001759080 0.001816998 0.000896140 14 1 0.000606052 0.001350601 0.000066619 15 6 -0.000566549 -0.000291333 -0.000035462 16 1 -0.000685618 0.000190026 -0.000036165 17 1 -0.001177519 -0.000572770 -0.000229096 18 1 -0.000306630 -0.000714174 0.000033200 19 8 0.000124757 -0.001056564 -0.000406296 20 1 0.001502029 0.000219738 0.000710214 21 1 -0.001123863 0.000000756 -0.000511205 22 8 -0.000844049 -0.000372935 0.000163052 23 1 -0.003171775 -0.000209650 0.000483611 ------------------------------------------------------------------- Cartesian Forces: Max 0.003171775 RMS 0.000791417 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 21 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.09908 # OF POINTS ALONG THE PATH = 21 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.405026 0.576586 -0.091091 2 6 0 0.100748 -0.861530 -0.187528 3 6 0 0.022516 1.230443 1.239015 4 1 0 0.442968 2.235018 1.251728 5 1 0 -1.059617 1.311937 1.323732 6 1 0 0.404362 0.704073 2.109766 7 6 0 -0.137209 1.417766 -1.248731 8 1 0 0.085745 0.985888 -2.220437 9 1 0 -1.216104 1.528091 -1.151258 10 1 0 0.315181 2.406946 -1.199847 11 6 0 1.984013 0.379380 -0.208969 12 1 0 2.474138 0.939868 0.580065 13 1 0 2.302671 -0.659343 -0.102544 14 1 0 2.301715 0.706294 -1.193637 15 6 0 0.145678 -1.784183 0.961147 16 1 0 -0.890961 -2.015196 1.219526 17 1 0 0.654234 -2.711613 0.698952 18 1 0 0.620695 -1.329287 1.822093 19 8 0 -2.656380 -0.539167 -0.036835 20 1 0 -3.431869 0.003935 0.140961 21 1 0 -2.809311 -0.897061 -0.917055 22 8 0 -0.042213 -1.328780 -1.374265 23 1 0 -0.016027 -2.300066 -1.414790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473113 0.000000 3 C 1.530694 2.533278 0.000000 4 H 2.134244 3.431790 1.089088 0.000000 5 H 2.165096 2.890382 1.088498 1.764943 0.000000 6 H 2.204546 2.796579 1.086775 1.755424 1.769345 7 C 1.530272 2.525463 2.499897 2.693846 2.734886 8 H 2.191707 2.746979 3.468661 3.707272 3.738889 9 H 2.158096 2.893642 2.708538 3.004432 2.489334 10 H 2.141875 3.428367 2.723575 2.460917 3.075316 11 C 1.595614 2.255438 2.582332 2.819902 3.533060 12 H 2.205368 3.076884 2.555210 2.500839 3.630275 13 H 2.264666 2.212819 3.251182 3.697279 4.150324 14 H 2.197695 2.883502 3.374505 3.430998 4.242936 15 C 2.597633 1.474029 3.029910 4.040643 3.342179 16 H 3.180352 2.072254 3.371794 4.454742 3.333034 17 H 3.390948 2.124854 4.028715 4.981903 4.417759 18 H 2.709085 2.127843 2.692586 3.614025 3.169839 19 O 3.258843 2.779997 3.454822 4.354591 2.797746 20 H 3.886327 3.651892 3.826594 4.607157 2.955909 21 H 3.631228 3.000320 4.146584 5.009078 3.600310 22 O 2.340294 1.283396 3.658284 4.453302 3.909946 23 H 3.194462 1.894517 4.416861 5.280907 4.651359 6 7 8 9 10 6 H 0.000000 7 C 3.475940 0.000000 8 H 4.351045 1.086480 0.000000 9 H 3.733523 1.088893 1.769728 0.000000 10 H 3.723073 1.088817 1.764553 1.766234 0.000000 11 C 2.824403 2.580491 2.831479 3.528200 2.806752 12 H 2.584484 3.223665 3.680944 4.118419 3.159351 13 H 3.218198 3.403108 3.479514 4.273926 3.815274 14 H 3.809518 2.541177 2.458254 3.612783 2.615066 15 C 2.752755 3.900778 4.218929 4.157868 4.718494 16 H 3.140830 4.294842 4.668383 4.275654 5.183000 17 H 3.704017 4.633749 4.745264 4.989643 5.469921 18 H 2.064972 4.189353 4.689163 4.514339 4.815070 19 O 3.939757 3.412404 3.822716 2.754975 4.343081 20 H 4.368415 3.845120 4.349028 2.983705 4.648937 21 H 4.696059 3.550854 3.691294 2.911103 4.556192 22 O 4.058373 2.751054 2.467806 3.096686 3.756833 23 H 4.650168 3.723511 3.384807 4.020499 4.723542 11 12 13 14 15 11 C 0.000000 12 H 1.084871 0.000000 13 H 1.091703 1.747236 0.000000 14 H 1.085071 1.797305 1.747985 0.000000 15 C 3.070774 3.603804 2.655056 3.936251 0.000000 16 H 4.005005 4.523849 3.712882 4.839737 1.093045 17 H 3.485236 4.081605 2.751646 4.240069 1.089726 18 H 2.983855 3.182287 2.642366 4.007998 1.083419 19 O 4.733562 5.374972 4.960943 5.241381 3.224526 20 H 5.440146 5.995807 5.777905 5.928613 4.082758 21 H 5.010653 5.790554 5.181921 5.363752 3.612007 22 O 2.895050 3.911290 2.750254 3.109365 2.386806 23 H 3.554377 4.547256 3.128949 3.802504 2.436670 16 17 18 19 20 16 H 0.000000 17 H 1.773026 0.000000 18 H 1.765973 1.781402 0.000000 19 O 2.621795 4.027539 3.849561 0.000000 20 H 3.420001 4.937792 4.585516 0.963303 0.000000 21 H 3.081440 4.230866 4.410747 0.962426 1.522751 22 O 2.814124 2.587566 3.264375 3.040737 3.944846 23 H 2.790391 2.255333 3.438783 3.459912 4.404175 21 22 23 21 H 0.000000 22 O 2.837649 0.000000 23 H 3.165217 0.972484 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0268318 1.5676928 1.3812384 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4438501409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4094143190 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.86D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000479 -0.002298 -0.000496 Rot= 1.000000 -0.000011 0.000078 -0.000228 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7338288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1545 810. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1539 1530. Error on total polarization charges = 0.00921 SCF Done: E(RB3LYP) = -388.141328551 A.U. after 8 cycles NFock= 8 Conv=0.85D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.24282763D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26009 -19.14878 -10.36149 -10.24175 -10.21838 Alpha occ. eigenvalues -- -10.20537 -10.18501 -10.18161 -1.18327 -1.03356 Alpha occ. eigenvalues -- -0.88608 -0.80325 -0.73442 -0.72516 -0.70560 Alpha occ. eigenvalues -- -0.62356 -0.56417 -0.55443 -0.52773 -0.52248 Alpha occ. eigenvalues -- -0.47615 -0.46838 -0.44557 -0.44067 -0.43923 Alpha occ. eigenvalues -- -0.41937 -0.41575 -0.40726 -0.39396 -0.38508 Alpha occ. eigenvalues -- -0.36909 -0.36366 -0.33887 Alpha virt. eigenvalues -- -0.10697 -0.00628 0.02357 0.03965 0.05632 Alpha virt. eigenvalues -- 0.06437 0.07383 0.08139 0.08794 0.09353 Alpha virt. eigenvalues -- 0.09903 0.10613 0.11035 0.12488 0.12642 Alpha virt. eigenvalues -- 0.13381 0.14690 0.15003 0.16130 0.17350 Alpha virt. eigenvalues -- 0.18642 0.20051 0.21432 0.22435 0.22712 Alpha virt. eigenvalues -- 0.24427 0.25172 0.26736 0.27531 0.28975 Alpha virt. eigenvalues -- 0.30259 0.31249 0.31753 0.33766 0.35184 Alpha virt. eigenvalues -- 0.35722 0.37702 0.38007 0.38578 0.38784 Alpha virt. eigenvalues -- 0.39794 0.40398 0.41127 0.41611 0.42319 Alpha virt. eigenvalues -- 0.43148 0.43585 0.44313 0.45060 0.45575 Alpha virt. eigenvalues -- 0.46316 0.46816 0.47527 0.49290 0.49481 Alpha virt. eigenvalues -- 0.50828 0.51034 0.52259 0.52698 0.53955 Alpha virt. eigenvalues -- 0.54423 0.56474 0.58294 0.59963 0.60737 Alpha virt. eigenvalues -- 0.63148 0.63562 0.65513 0.69006 0.70612 Alpha virt. eigenvalues -- 0.71795 0.74039 0.74880 0.78864 0.79412 Alpha virt. eigenvalues -- 0.79718 0.80985 0.82183 0.83373 0.84960 Alpha virt. eigenvalues -- 0.85777 0.87958 0.89669 0.90515 0.90837 Alpha virt. eigenvalues -- 0.91868 0.93074 0.93716 0.95077 0.96131 Alpha virt. eigenvalues -- 0.97402 0.97846 0.98565 1.01318 1.02362 Alpha virt. eigenvalues -- 1.03216 1.04473 1.05085 1.07364 1.07795 Alpha virt. eigenvalues -- 1.08315 1.10106 1.11533 1.14403 1.15236 Alpha virt. eigenvalues -- 1.17440 1.18064 1.19754 1.20104 1.20750 Alpha virt. eigenvalues -- 1.22491 1.23960 1.24235 1.25430 1.26810 Alpha virt. eigenvalues -- 1.27595 1.29465 1.30414 1.32143 1.32644 Alpha virt. eigenvalues -- 1.33366 1.35099 1.38633 1.39941 1.40415 Alpha virt. eigenvalues -- 1.42075 1.42368 1.43154 1.46422 1.47061 Alpha virt. eigenvalues -- 1.47235 1.47737 1.49904 1.51559 1.52160 Alpha virt. eigenvalues -- 1.53735 1.54211 1.54640 1.56404 1.57253 Alpha virt. eigenvalues -- 1.59245 1.60778 1.61715 1.61890 1.65271 Alpha virt. eigenvalues -- 1.65867 1.67276 1.69576 1.70219 1.73475 Alpha virt. eigenvalues -- 1.76716 1.77949 1.78426 1.80664 1.85511 Alpha virt. eigenvalues -- 1.90076 1.91022 1.92011 1.93719 1.96399 Alpha virt. eigenvalues -- 1.97288 2.00366 2.02283 2.04591 2.06445 Alpha virt. eigenvalues -- 2.08462 2.13630 2.16774 2.18981 2.20952 Alpha virt. eigenvalues -- 2.22841 2.24885 2.29004 2.32623 2.37815 Alpha virt. eigenvalues -- 2.39760 2.42680 2.44429 2.46469 2.48515 Alpha virt. eigenvalues -- 2.50183 2.51122 2.52343 2.54721 2.56641 Alpha virt. eigenvalues -- 2.58153 2.59292 2.60536 2.62453 2.64106 Alpha virt. eigenvalues -- 2.65494 2.67022 2.69359 2.72190 2.73180 Alpha virt. eigenvalues -- 2.74169 2.75163 2.77664 2.78345 2.79288 Alpha virt. eigenvalues -- 2.81217 2.82608 2.84060 2.85473 2.87520 Alpha virt. eigenvalues -- 2.88916 2.89514 2.91343 2.93252 2.94611 Alpha virt. eigenvalues -- 2.95463 2.96105 2.98115 2.98557 3.00515 Alpha virt. eigenvalues -- 3.02208 3.02769 3.03548 3.05914 3.05977 Alpha virt. eigenvalues -- 3.07233 3.08527 3.10429 3.13044 3.14345 Alpha virt. eigenvalues -- 3.15877 3.16900 3.17760 3.19999 3.20421 Alpha virt. eigenvalues -- 3.21722 3.22275 3.25538 3.26047 3.26815 Alpha virt. eigenvalues -- 3.27774 3.28654 3.29563 3.29735 3.32228 Alpha virt. eigenvalues -- 3.32708 3.34477 3.34541 3.36007 3.36338 Alpha virt. eigenvalues -- 3.37324 3.38966 3.40680 3.41208 3.41454 Alpha virt. eigenvalues -- 3.43572 3.45167 3.47471 3.47685 3.48900 Alpha virt. eigenvalues -- 3.50582 3.50754 3.53117 3.54175 3.55563 Alpha virt. eigenvalues -- 3.56600 3.57605 3.60963 3.61493 3.62488 Alpha virt. eigenvalues -- 3.63232 3.64536 3.65207 3.66620 3.67628 Alpha virt. eigenvalues -- 3.68407 3.71444 3.72256 3.73205 3.74203 Alpha virt. eigenvalues -- 3.75806 3.77263 3.79074 3.81338 3.82361 Alpha virt. eigenvalues -- 3.85081 3.85569 3.87146 3.88729 3.89482 Alpha virt. eigenvalues -- 3.91919 3.93417 3.94822 3.95359 3.97170 Alpha virt. eigenvalues -- 3.98084 3.99418 4.00537 4.01392 4.03136 Alpha virt. eigenvalues -- 4.04647 4.05994 4.06807 4.07799 4.08328 Alpha virt. eigenvalues -- 4.09459 4.09871 4.10638 4.11650 4.11873 Alpha virt. eigenvalues -- 4.12857 4.14369 4.15159 4.15998 4.16990 Alpha virt. eigenvalues -- 4.18173 4.18991 4.19993 4.20913 4.22892 Alpha virt. eigenvalues -- 4.23661 4.24607 4.27541 4.29537 4.31577 Alpha virt. eigenvalues -- 4.33211 4.35244 4.37299 4.39431 4.40779 Alpha virt. eigenvalues -- 4.43698 4.48462 4.50099 4.50811 4.54263 Alpha virt. eigenvalues -- 4.55175 4.56679 4.57042 4.59588 4.62034 Alpha virt. eigenvalues -- 4.63630 4.64424 4.65484 4.66694 4.67364 Alpha virt. eigenvalues -- 4.70043 4.70609 4.71073 4.72370 4.73042 Alpha virt. eigenvalues -- 4.76450 4.77503 4.81230 4.82552 4.83071 Alpha virt. eigenvalues -- 4.84662 4.86962 4.90510 4.93179 4.97212 Alpha virt. eigenvalues -- 5.04503 5.07524 5.09920 5.11756 5.13529 Alpha virt. eigenvalues -- 5.15982 5.16860 5.18868 5.20627 5.22422 Alpha virt. eigenvalues -- 5.23051 5.23675 5.26004 5.27089 5.30406 Alpha virt. eigenvalues -- 5.31306 5.31835 5.34612 5.35733 5.38236 Alpha virt. eigenvalues -- 5.39984 5.41366 5.42217 5.43581 5.45363 Alpha virt. eigenvalues -- 5.47080 5.48713 5.49235 5.55537 5.57164 Alpha virt. eigenvalues -- 5.58407 5.61279 5.62757 5.63605 5.65030 Alpha virt. eigenvalues -- 5.68741 5.69472 5.70848 5.73825 5.75537 Alpha virt. eigenvalues -- 5.89393 5.99306 6.10303 6.12653 6.39119 Alpha virt. eigenvalues -- 6.39535 6.41833 6.52108 6.53468 6.55979 Alpha virt. eigenvalues -- 6.60337 6.71231 6.75665 6.78852 6.80303 Alpha virt. eigenvalues -- 6.89454 7.02100 7.36876 7.38037 7.39266 Alpha virt. eigenvalues -- 7.43725 7.66944 22.86142 23.10208 23.56151 Alpha virt. eigenvalues -- 23.65909 23.71064 23.78953 43.72656 44.10125 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.014768 0.237612 0.317563 -0.037762 -0.041879 -0.016486 2 C 0.237612 4.908242 -0.026719 0.010326 -0.004640 -0.012819 3 C 0.317563 -0.026719 4.895246 0.414140 0.418592 0.403842 4 H -0.037762 0.010326 0.414140 0.561804 -0.020367 -0.021645 5 H -0.041879 -0.004640 0.418592 -0.020367 0.549467 -0.018061 6 H -0.016486 -0.012819 0.403842 -0.021645 -0.018061 0.558438 7 C 0.314847 -0.045227 -0.062017 -0.011734 -0.006076 0.009377 8 H -0.005827 -0.021621 0.008589 0.000019 -0.000059 -0.000383 9 H -0.056194 0.001513 -0.006676 -0.000319 0.003017 0.000064 10 H -0.044963 0.013636 -0.009226 0.002797 0.000185 0.000064 11 C 0.270706 0.003461 -0.029566 -0.006388 0.006277 -0.006097 12 H -0.032294 0.002657 -0.010274 0.001819 0.000229 -0.000019 13 H -0.044531 0.007117 0.001286 0.000101 -0.000338 0.000847 14 H -0.029934 -0.002725 0.005740 0.000363 -0.000301 -0.000173 15 C -0.050444 0.324865 -0.015837 0.000205 -0.000591 -0.000743 16 H 0.004422 -0.028311 0.000473 0.000053 0.000043 -0.000501 17 H 0.002481 -0.022565 0.001069 0.000007 -0.000068 0.000142 18 H 0.016004 -0.044672 -0.009303 0.000355 0.000067 0.000191 19 O -0.027062 0.043542 -0.008731 0.000210 0.009751 0.000074 20 H 0.001414 -0.003450 0.000234 -0.000023 -0.000831 0.000008 21 H -0.000788 -0.003220 0.000752 -0.000031 -0.000551 -0.000010 22 O -0.071136 0.414976 0.001618 -0.000168 0.000106 -0.000033 23 H 0.011773 -0.033142 -0.000490 0.000030 -0.000029 -0.000009 7 8 9 10 11 12 1 C 0.314847 -0.005827 -0.056194 -0.044963 0.270706 -0.032294 2 C -0.045227 -0.021621 0.001513 0.013636 0.003461 0.002657 3 C -0.062017 0.008589 -0.006676 -0.009226 -0.029566 -0.010274 4 H -0.011734 0.000019 -0.000319 0.002797 -0.006388 0.001819 5 H -0.006076 -0.000059 0.003017 0.000185 0.006277 0.000229 6 H 0.009377 -0.000383 0.000064 0.000064 -0.006097 -0.000019 7 C 4.915458 0.398716 0.413560 0.416625 -0.026504 0.001953 8 H 0.398716 0.553241 -0.020469 -0.019947 -0.005975 -0.000001 9 H 0.413560 -0.020469 0.561558 -0.017481 0.005381 -0.000284 10 H 0.416625 -0.019947 -0.017481 0.553736 -0.005547 0.000648 11 C -0.026504 -0.005975 0.005381 -0.005547 4.875358 0.406024 12 H 0.001953 -0.000001 -0.000284 0.000648 0.406024 0.547354 13 H 0.004721 0.000274 -0.000361 0.000104 0.399153 -0.016088 14 H -0.011978 0.001872 0.000278 0.000034 0.414532 -0.018611 15 C 0.003868 -0.000767 0.002286 -0.000035 -0.003764 -0.000925 16 H -0.000181 0.000004 -0.000273 -0.000024 0.001543 -0.000043 17 H -0.000422 -0.000007 -0.000029 0.000017 -0.002920 0.000222 18 H 0.000662 -0.000033 -0.000076 -0.000045 -0.001239 -0.000195 19 O -0.008046 -0.000611 0.019715 0.000518 -0.000299 -0.000005 20 H -0.000618 0.000003 0.000579 0.000013 -0.000008 0.000000 21 H -0.000148 0.000066 -0.000024 0.000006 0.000045 -0.000002 22 O -0.000849 0.007862 0.000249 0.000082 -0.003428 0.000446 23 H -0.000493 -0.000265 -0.000152 0.000018 -0.001455 0.000081 13 14 15 16 17 18 1 C -0.044531 -0.029934 -0.050444 0.004422 0.002481 0.016004 2 C 0.007117 -0.002725 0.324865 -0.028311 -0.022565 -0.044672 3 C 0.001286 0.005740 -0.015837 0.000473 0.001069 -0.009303 4 H 0.000101 0.000363 0.000205 0.000053 0.000007 0.000355 5 H -0.000338 -0.000301 -0.000591 0.000043 -0.000068 0.000067 6 H 0.000847 -0.000173 -0.000743 -0.000501 0.000142 0.000191 7 C 0.004721 -0.011978 0.003868 -0.000181 -0.000422 0.000662 8 H 0.000274 0.001872 -0.000767 0.000004 -0.000007 -0.000033 9 H -0.000361 0.000278 0.002286 -0.000273 -0.000029 -0.000076 10 H 0.000104 0.000034 -0.000035 -0.000024 0.000017 -0.000045 11 C 0.399153 0.414532 -0.003764 0.001543 -0.002920 -0.001239 12 H -0.016088 -0.018611 -0.000925 -0.000043 0.000222 -0.000195 13 H 0.554784 -0.016493 -0.005128 0.000502 -0.001947 -0.000337 14 H -0.016493 0.531760 0.000366 -0.000046 0.000169 -0.000030 15 C -0.005128 0.000366 4.854497 0.375965 0.400532 0.412531 16 H 0.000502 -0.000046 0.375965 0.491394 -0.009084 -0.009963 17 H -0.001947 0.000169 0.400532 -0.009084 0.513132 -0.016766 18 H -0.000337 -0.000030 0.412531 -0.009963 -0.016766 0.526597 19 O -0.000014 -0.000009 -0.019463 0.019254 0.000549 0.000023 20 H 0.000000 0.000001 0.001424 -0.000821 -0.000022 -0.000008 21 H 0.000005 -0.000001 0.001165 -0.001413 -0.000088 0.000015 22 O -0.001351 0.001503 -0.048593 -0.001371 -0.004278 0.003325 23 H -0.000233 0.000072 -0.007851 0.000287 0.004777 0.000475 19 20 21 22 23 1 C -0.027062 0.001414 -0.000788 -0.071136 0.011773 2 C 0.043542 -0.003450 -0.003220 0.414976 -0.033142 3 C -0.008731 0.000234 0.000752 0.001618 -0.000490 4 H 0.000210 -0.000023 -0.000031 -0.000168 0.000030 5 H 0.009751 -0.000831 -0.000551 0.000106 -0.000029 6 H 0.000074 0.000008 -0.000010 -0.000033 -0.000009 7 C -0.008046 -0.000618 -0.000148 -0.000849 -0.000493 8 H -0.000611 0.000003 0.000066 0.007862 -0.000265 9 H 0.019715 0.000579 -0.000024 0.000249 -0.000152 10 H 0.000518 0.000013 0.000006 0.000082 0.000018 11 C -0.000299 -0.000008 0.000045 -0.003428 -0.001455 12 H -0.000005 0.000000 -0.000002 0.000446 0.000081 13 H -0.000014 0.000000 0.000005 -0.001351 -0.000233 14 H -0.000009 0.000001 -0.000001 0.001503 0.000072 15 C -0.019463 0.001424 0.001165 -0.048593 -0.007851 16 H 0.019254 -0.000821 -0.001413 -0.001371 0.000287 17 H 0.000549 -0.000022 -0.000088 -0.004278 0.004777 18 H 0.000023 -0.000008 0.000015 0.003325 0.000475 19 O 7.766894 0.314356 0.305120 -0.008053 -0.000020 20 H 0.314356 0.478096 -0.011023 0.000328 0.000018 21 H 0.305120 -0.011023 0.474896 0.003772 -0.000096 22 O -0.008053 0.000328 0.003772 7.537365 0.321080 23 H -0.000020 0.000018 -0.000096 0.321080 0.435487 Mulliken charges: 1 1 C 0.267711 2 C 0.281164 3 C -0.290304 4 H 0.106206 5 H 0.106059 6 H 0.103932 7 C -0.305494 8 H 0.105318 9 H 0.094138 10 H 0.108785 11 C -0.289287 12 H 0.117308 13 H 0.117927 14 H 0.123613 15 C -0.223562 16 H 0.158089 17 H 0.135100 18 H 0.122421 19 O -0.407692 20 H 0.220332 21 H 0.231552 22 O -0.153451 23 H 0.270136 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267711 2 C 0.281164 3 C 0.025893 7 C 0.002747 11 C 0.069561 15 C 0.192048 19 O 0.044191 22 O 0.116686 Electronic spatial extent (au): = 1115.2631 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7174 Y= -4.4973 Z= -1.1987 Tot= 4.7093 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3336 YY= -33.4927 ZZ= -44.1221 XY= -0.4409 XZ= 3.1324 YZ= 3.7236 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9825 YY= 3.8234 ZZ= -6.8060 XY= -0.4409 XZ= 3.1324 YZ= 3.7236 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8948 YYY= -23.5414 ZZZ= 11.1740 XYY= 3.9969 XXY= 5.6065 XXZ= -4.2340 XZZ= -0.8044 YZZ= -6.0765 YYZ= -5.9078 XYZ= -4.8247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.5211 YYYY= -401.7489 ZZZZ= -323.1571 XXXY= -43.8709 XXXZ= 17.9028 YYYX= -37.5005 YYYZ= 38.8710 ZZZX= 1.8782 ZZZY= 17.0537 XXYY= -169.9855 XXZZ= -134.0230 YYZZ= -114.0861 XXYZ= 16.7973 YYXZ= 3.8779 ZZXY= -6.1254 N-N= 4.354094143190D+02 E-N=-1.763711413818D+03 KE= 3.860981830748D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.834 4.604 115.683 1.088 3.080 113.003 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15635 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000619626 -0.000193143 -0.000100046 2 6 -0.000029124 -0.000213348 0.000000513 3 6 0.000217282 -0.000449903 -0.000052261 4 1 -0.000151565 -0.000304444 0.000027697 5 1 0.000197413 -0.000914231 -0.000059937 6 1 0.000473767 -0.000398262 -0.000136970 7 6 0.000383664 -0.000345496 -0.000115825 8 1 0.000590575 -0.000331611 -0.000075105 9 1 0.000354377 -0.000594766 -0.000206926 10 1 0.000202391 -0.000269800 -0.000116554 11 6 0.000669912 0.001193700 0.000179577 12 1 -0.000058013 0.002407969 -0.000395726 13 1 0.001595444 0.001690005 0.000900299 14 1 0.000522135 0.001099406 0.000029170 15 6 -0.000514165 -0.000256903 -0.000033494 16 1 -0.000620473 0.000259746 -0.000050571 17 1 -0.001122412 -0.000510830 -0.000216015 18 1 -0.000248257 -0.000668047 0.000019935 19 8 -0.000033950 -0.000943972 -0.000452594 20 1 0.001591843 0.000106843 0.000665207 21 1 -0.001053627 0.000080668 -0.000362973 22 8 -0.000776958 -0.000466637 0.000120181 23 1 -0.002809883 0.000023057 0.000432418 ------------------------------------------------------------------- Cartesian Forces: Max 0.002809883 RMS 0.000724252 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 22 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 2.19905 # OF POINTS ALONG THE PATH = 22 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.410493 0.574831 -0.091978 2 6 0 0.100217 -0.863189 -0.187544 3 6 0 0.024402 1.226403 1.238559 4 1 0 0.441390 2.232384 1.252032 5 1 0 -1.057982 1.303611 1.323396 6 1 0 0.408684 0.700537 2.108591 7 6 0 -0.133846 1.414701 -1.249768 8 1 0 0.091107 0.982942 -2.221125 9 1 0 -1.213004 1.522725 -1.153268 10 1 0 0.316857 2.404626 -1.200903 11 6 0 1.989345 0.389987 -0.207944 12 1 0 2.473865 0.961655 0.576842 13 1 0 2.316871 -0.645026 -0.094072 14 1 0 2.306250 0.715449 -1.193518 15 6 0 0.141271 -1.786283 0.960711 16 1 0 -0.896593 -2.012510 1.219017 17 1 0 0.644195 -2.716386 0.696978 18 1 0 0.618707 -1.335208 1.822255 19 8 0 -2.654378 -0.548345 -0.039794 20 1 0 -3.419439 0.006231 0.147528 21 1 0 -2.819050 -0.896819 -0.921768 22 8 0 -0.048996 -1.330283 -1.372994 23 1 0 -0.040365 -2.302034 -1.411232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474213 0.000000 3 C 1.530994 2.530990 0.000000 4 H 2.134198 3.430940 1.089063 0.000000 5 H 2.165831 2.884335 1.088446 1.765170 0.000000 6 H 2.204157 2.795107 1.086813 1.755368 1.769558 7 C 1.530413 2.524259 2.500455 2.694162 2.736338 8 H 2.191307 2.746586 3.468881 3.707644 3.739902 9 H 2.158838 2.889595 2.709210 3.004347 2.491166 10 H 2.141643 3.428184 2.724833 2.462126 3.078068 11 C 1.593861 2.267084 2.579334 2.814627 3.530710 12 H 2.203284 3.090072 2.551045 2.490299 3.626047 13 H 2.263257 2.229324 3.245546 3.689027 4.146810 14 H 2.197057 2.893209 3.373855 3.429214 4.242505 15 C 2.599133 1.473865 3.027727 4.040374 3.334245 16 H 3.181432 2.071952 3.367368 4.450889 3.321686 17 H 3.392518 2.124296 4.027783 4.983928 4.410236 18 H 2.712174 2.128597 2.693650 3.617224 3.165993 19 O 3.264610 2.776464 3.458292 4.357183 2.799377 20 H 3.879310 3.640899 3.813032 4.591480 2.939786 21 H 3.644756 3.010371 4.154553 5.014757 3.603334 22 O 2.341280 1.282861 3.655440 4.452397 3.902047 23 H 3.196882 1.894057 4.413100 5.280721 4.638363 6 7 8 9 10 6 H 0.000000 7 C 3.476053 0.000000 8 H 4.350522 1.086532 0.000000 9 H 3.734379 1.088837 1.769857 0.000000 10 H 3.723587 1.088794 1.764370 1.766492 0.000000 11 C 2.821571 2.577475 2.829806 3.525873 2.800350 12 H 2.584455 3.215884 3.675134 4.111093 3.145668 13 H 3.209897 3.403545 3.482622 4.275636 3.811235 14 H 3.808530 2.538933 2.456499 3.610882 2.609800 15 C 2.751983 3.899770 4.218436 4.153613 4.718805 16 H 3.139381 4.292139 4.667211 4.269161 5.180692 17 H 3.704521 4.632607 4.744076 4.984241 5.471185 18 H 2.066484 4.191141 4.690533 4.514054 4.818398 19 O 3.944314 3.416236 3.826321 2.758027 4.347005 20 H 4.356874 3.838144 4.346081 2.976605 4.640095 21 H 4.706685 3.558234 3.700114 2.913274 4.561948 22 O 4.056493 2.749058 2.467786 3.089151 3.756729 23 H 4.648250 3.721415 3.385895 4.008792 4.724881 11 12 13 14 15 11 C 0.000000 12 H 1.085105 0.000000 13 H 1.091554 1.748199 0.000000 14 H 1.085223 1.795240 1.749224 0.000000 15 C 3.085009 3.624847 2.673625 3.947974 0.000000 16 H 4.017070 4.540709 3.731027 4.849772 1.093189 17 H 3.503978 4.109758 2.777434 4.256042 1.089761 18 H 2.996107 3.204410 2.651871 4.018442 1.083361 19 O 4.740560 5.381377 4.972485 5.247484 3.217010 20 H 5.434021 5.985665 5.778214 5.923252 4.068541 21 H 5.028527 5.806437 5.208278 5.379772 3.619167 22 O 2.910585 3.926789 2.775346 3.124806 2.385438 23 H 3.579749 4.574435 3.168146 3.828734 2.434153 16 17 18 19 20 16 H 0.000000 17 H 1.772567 0.000000 18 H 1.766003 1.781726 0.000000 19 O 2.611167 4.015448 3.847008 0.000000 20 H 3.404138 4.922160 4.572832 0.963308 0.000000 21 H 3.086028 4.233820 4.420410 0.962512 1.522945 22 O 2.811116 2.585842 3.264271 3.029334 3.931684 23 H 2.781215 2.254963 3.438686 3.433560 4.379037 21 22 23 21 H 0.000000 22 O 2.839840 0.000000 23 H 3.152030 0.972541 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0344856 1.5622244 1.3799894 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3733885995 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3389601768 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.88D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000475 -0.002318 -0.000548 Rot= 1.000000 -0.000022 0.000085 -0.000238 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7385283. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1550 811. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1568 1030. Error on total polarization charges = 0.00923 SCF Done: E(RB3LYP) = -388.141899422 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26061202D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26057 -19.14895 -10.36157 -10.24140 -10.21838 Alpha occ. eigenvalues -- -10.20465 -10.18497 -10.18150 -1.18371 -1.03370 Alpha occ. eigenvalues -- -0.88560 -0.80336 -0.73415 -0.72489 -0.70567 Alpha occ. eigenvalues -- -0.62347 -0.56432 -0.55449 -0.52752 -0.52275 Alpha occ. eigenvalues -- -0.47583 -0.46802 -0.44563 -0.44097 -0.43916 Alpha occ. eigenvalues -- -0.41952 -0.41577 -0.40721 -0.39365 -0.38467 Alpha occ. eigenvalues -- -0.36882 -0.36387 -0.33905 Alpha virt. eigenvalues -- -0.10758 -0.00638 0.02363 0.03952 0.05638 Alpha virt. eigenvalues -- 0.06458 0.07400 0.08147 0.08803 0.09382 Alpha virt. eigenvalues -- 0.09906 0.10585 0.11032 0.12545 0.12618 Alpha virt. eigenvalues -- 0.13396 0.14671 0.15000 0.16173 0.17343 Alpha virt. eigenvalues -- 0.18647 0.20033 0.21458 0.22451 0.22739 Alpha virt. eigenvalues -- 0.24464 0.25209 0.26783 0.27544 0.28935 Alpha virt. eigenvalues -- 0.30281 0.31255 0.31723 0.33741 0.35192 Alpha virt. eigenvalues -- 0.35766 0.37784 0.37980 0.38552 0.38812 Alpha virt. eigenvalues -- 0.39702 0.40307 0.41128 0.41553 0.42331 Alpha virt. eigenvalues -- 0.43161 0.43584 0.44310 0.45050 0.45613 Alpha virt. eigenvalues -- 0.46326 0.46734 0.47550 0.49325 0.49484 Alpha virt. eigenvalues -- 0.50821 0.51032 0.52220 0.52786 0.53968 Alpha virt. eigenvalues -- 0.54412 0.56533 0.58217 0.59980 0.60638 Alpha virt. eigenvalues -- 0.63113 0.63579 0.65396 0.68949 0.70585 Alpha virt. eigenvalues -- 0.71854 0.74175 0.75058 0.78803 0.79399 Alpha virt. eigenvalues -- 0.79791 0.81014 0.82119 0.83461 0.84835 Alpha virt. eigenvalues -- 0.85727 0.88085 0.89642 0.90341 0.90783 Alpha virt. eigenvalues -- 0.91780 0.93009 0.93704 0.95106 0.96234 Alpha virt. eigenvalues -- 0.97421 0.97767 0.98524 1.01331 1.02359 Alpha virt. eigenvalues -- 1.03214 1.04640 1.05076 1.07351 1.07712 Alpha virt. eigenvalues -- 1.08310 1.10153 1.11434 1.14460 1.15236 Alpha virt. eigenvalues -- 1.17366 1.18094 1.19746 1.20028 1.20717 Alpha virt. eigenvalues -- 1.22581 1.23975 1.24270 1.25300 1.26746 Alpha virt. eigenvalues -- 1.27455 1.29480 1.30402 1.31986 1.32695 Alpha virt. eigenvalues -- 1.33380 1.34975 1.38636 1.39852 1.40347 Alpha virt. eigenvalues -- 1.42126 1.42385 1.43110 1.46306 1.46982 Alpha virt. eigenvalues -- 1.47208 1.47730 1.49854 1.51635 1.52203 Alpha virt. eigenvalues -- 1.53724 1.54307 1.54650 1.56416 1.57250 Alpha virt. eigenvalues -- 1.59315 1.60766 1.61685 1.61878 1.65201 Alpha virt. eigenvalues -- 1.65950 1.67293 1.69627 1.70219 1.73684 Alpha virt. eigenvalues -- 1.76625 1.77947 1.78338 1.80685 1.85482 Alpha virt. eigenvalues -- 1.89987 1.91068 1.91802 1.93693 1.96483 Alpha virt. eigenvalues -- 1.97156 2.00488 2.02219 2.04561 2.06325 Alpha virt. eigenvalues -- 2.08407 2.13702 2.16812 2.18944 2.20826 Alpha virt. eigenvalues -- 2.22911 2.24948 2.28886 2.32598 2.37560 Alpha virt. eigenvalues -- 2.39542 2.42607 2.44541 2.46496 2.48505 Alpha virt. eigenvalues -- 2.50207 2.51031 2.52231 2.54729 2.56684 Alpha virt. eigenvalues -- 2.57970 2.59371 2.60369 2.62360 2.64191 Alpha virt. eigenvalues -- 2.65430 2.67065 2.69243 2.72177 2.73241 Alpha virt. eigenvalues -- 2.74140 2.75134 2.77650 2.78330 2.79255 Alpha virt. eigenvalues -- 2.81185 2.82549 2.84120 2.85472 2.87535 Alpha virt. eigenvalues -- 2.88840 2.89500 2.91428 2.93145 2.94406 Alpha virt. eigenvalues -- 2.95359 2.96157 2.97906 2.98444 3.00534 Alpha virt. eigenvalues -- 3.02312 3.02586 3.03557 3.05887 3.06087 Alpha virt. eigenvalues -- 3.07228 3.08437 3.10385 3.12796 3.14329 Alpha virt. eigenvalues -- 3.15954 3.16984 3.17768 3.19921 3.20434 Alpha virt. eigenvalues -- 3.21625 3.22153 3.25513 3.25959 3.26921 Alpha virt. eigenvalues -- 3.27678 3.28634 3.29446 3.29892 3.31877 Alpha virt. eigenvalues -- 3.32683 3.34518 3.34610 3.36106 3.36302 Alpha virt. eigenvalues -- 3.37371 3.38790 3.40709 3.41187 3.41466 Alpha virt. eigenvalues -- 3.43570 3.45162 3.47441 3.47791 3.48847 Alpha virt. eigenvalues -- 3.50509 3.50704 3.52970 3.54163 3.55536 Alpha virt. eigenvalues -- 3.56619 3.57589 3.60841 3.61494 3.62289 Alpha virt. eigenvalues -- 3.63220 3.64377 3.65274 3.66617 3.67483 Alpha virt. eigenvalues -- 3.68357 3.71420 3.72369 3.73118 3.74323 Alpha virt. eigenvalues -- 3.75837 3.77282 3.79125 3.81337 3.82357 Alpha virt. eigenvalues -- 3.85040 3.85471 3.87258 3.88792 3.89455 Alpha virt. eigenvalues -- 3.91922 3.93470 3.94737 3.95281 3.97271 Alpha virt. eigenvalues -- 3.98045 3.99309 4.00549 4.01214 4.03153 Alpha virt. eigenvalues -- 4.04685 4.06105 4.06738 4.07916 4.08390 Alpha virt. eigenvalues -- 4.09487 4.09858 4.10669 4.11647 4.11889 Alpha virt. eigenvalues -- 4.12869 4.14412 4.15209 4.16007 4.16978 Alpha virt. eigenvalues -- 4.18092 4.19006 4.19928 4.20898 4.23000 Alpha virt. eigenvalues -- 4.23680 4.24580 4.27410 4.29550 4.31619 Alpha virt. eigenvalues -- 4.33241 4.35250 4.37259 4.39319 4.40741 Alpha virt. eigenvalues -- 4.43796 4.48427 4.50281 4.50888 4.54222 Alpha virt. eigenvalues -- 4.55051 4.56690 4.56865 4.59252 4.62102 Alpha virt. eigenvalues -- 4.63712 4.64379 4.65521 4.66758 4.67359 Alpha virt. eigenvalues -- 4.70092 4.70620 4.71029 4.72359 4.72997 Alpha virt. eigenvalues -- 4.76365 4.77416 4.81233 4.82518 4.83002 Alpha virt. eigenvalues -- 4.84509 4.86977 4.90412 4.93139 4.97271 Alpha virt. eigenvalues -- 5.04405 5.07657 5.10002 5.11761 5.13585 Alpha virt. eigenvalues -- 5.15857 5.16875 5.18838 5.20742 5.22372 Alpha virt. eigenvalues -- 5.23060 5.23648 5.25885 5.27129 5.30472 Alpha virt. eigenvalues -- 5.31316 5.31950 5.34510 5.35773 5.38296 Alpha virt. eigenvalues -- 5.39859 5.41338 5.42139 5.43595 5.45420 Alpha virt. eigenvalues -- 5.46960 5.48705 5.49156 5.55419 5.57101 Alpha virt. eigenvalues -- 5.58413 5.61240 5.62739 5.63752 5.64943 Alpha virt. eigenvalues -- 5.68768 5.69384 5.70834 5.73678 5.75488 Alpha virt. eigenvalues -- 5.89696 5.98992 6.10195 6.12584 6.38986 Alpha virt. eigenvalues -- 6.39409 6.41789 6.52020 6.53431 6.55938 Alpha virt. eigenvalues -- 6.60405 6.71242 6.75672 6.78695 6.80328 Alpha virt. eigenvalues -- 6.89307 7.02147 7.36865 7.37930 7.39198 Alpha virt. eigenvalues -- 7.43825 7.66894 22.85938 23.09944 23.55893 Alpha virt. eigenvalues -- 23.65823 23.70960 23.78923 43.72613 44.09848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.007877 0.241770 0.317420 -0.037670 -0.041640 -0.016681 2 C 0.241770 4.904620 -0.026473 0.010396 -0.004648 -0.012948 3 C 0.317420 -0.026473 4.895775 0.413860 0.418622 0.404187 4 H -0.037670 0.010396 0.413860 0.562116 -0.020291 -0.021669 5 H -0.041640 -0.004648 0.418622 -0.020291 0.549324 -0.018058 6 H -0.016681 -0.012948 0.404187 -0.021669 -0.018058 0.558135 7 C 0.315311 -0.045850 -0.061415 -0.011644 -0.006171 0.009360 8 H -0.006030 -0.021639 0.008563 0.000020 -0.000061 -0.000383 9 H -0.055397 0.001107 -0.006734 -0.000315 0.003025 0.000062 10 H -0.044953 0.013661 -0.009175 0.002785 0.000201 0.000063 11 C 0.271380 0.003760 -0.029780 -0.006554 0.006317 -0.006045 12 H -0.032613 0.002529 -0.010457 0.001888 0.000240 -0.000056 13 H -0.043843 0.006785 0.001210 0.000104 -0.000336 0.000865 14 H -0.030283 -0.002680 0.005846 0.000359 -0.000306 -0.000174 15 C -0.050104 0.323823 -0.016062 0.000202 -0.000658 -0.000654 16 H 0.004276 -0.027630 0.000479 0.000055 0.000028 -0.000512 17 H 0.002477 -0.022870 0.001073 0.000006 -0.000068 0.000144 18 H 0.015843 -0.044308 -0.009264 0.000353 0.000067 0.000156 19 O -0.025768 0.042496 -0.008636 0.000209 0.009585 0.000078 20 H 0.001360 -0.003386 0.000218 -0.000024 -0.000818 0.000008 21 H -0.000803 -0.003139 0.000732 -0.000030 -0.000537 -0.000010 22 O -0.071385 0.415829 0.001674 -0.000168 0.000111 -0.000035 23 H 0.011818 -0.033421 -0.000500 0.000030 -0.000028 -0.000010 7 8 9 10 11 12 1 C 0.315311 -0.006030 -0.055397 -0.044953 0.271380 -0.032613 2 C -0.045850 -0.021639 0.001107 0.013661 0.003760 0.002529 3 C -0.061415 0.008563 -0.006734 -0.009175 -0.029780 -0.010457 4 H -0.011644 0.000020 -0.000315 0.002785 -0.006554 0.001888 5 H -0.006171 -0.000061 0.003025 0.000201 0.006317 0.000240 6 H 0.009360 -0.000383 0.000062 0.000063 -0.006045 -0.000056 7 C 4.915934 0.398882 0.413354 0.416547 -0.026935 0.001896 8 H 0.398882 0.553412 -0.020453 -0.019967 -0.005977 0.000002 9 H 0.413354 -0.020453 0.561406 -0.017391 0.005437 -0.000287 10 H 0.416547 -0.019967 -0.017391 0.553763 -0.005598 0.000659 11 C -0.026935 -0.005977 0.005437 -0.005598 4.874519 0.406543 12 H 0.001896 0.000002 -0.000287 0.000659 0.406543 0.548493 13 H 0.004809 0.000268 -0.000361 0.000104 0.399019 -0.016103 14 H -0.012110 0.001897 0.000281 0.000002 0.414842 -0.019005 15 C 0.003840 -0.000777 0.002320 -0.000032 -0.003669 -0.000864 16 H -0.000177 0.000004 -0.000277 -0.000024 0.001482 -0.000039 17 H -0.000417 -0.000006 -0.000028 0.000017 -0.002772 0.000207 18 H 0.000655 -0.000032 -0.000076 -0.000046 -0.001318 -0.000174 19 O -0.008097 -0.000600 0.019603 0.000518 -0.000292 -0.000005 20 H -0.000641 0.000002 0.000598 0.000013 -0.000007 0.000000 21 H -0.000168 0.000064 0.000014 0.000006 0.000041 -0.000002 22 O -0.000885 0.007802 0.000256 0.000085 -0.002778 0.000409 23 H -0.000498 -0.000265 -0.000154 0.000017 -0.001377 0.000077 13 14 15 16 17 18 1 C -0.043843 -0.030283 -0.050104 0.004276 0.002477 0.015843 2 C 0.006785 -0.002680 0.323823 -0.027630 -0.022870 -0.044308 3 C 0.001210 0.005846 -0.016062 0.000479 0.001073 -0.009264 4 H 0.000104 0.000359 0.000202 0.000055 0.000006 0.000353 5 H -0.000336 -0.000306 -0.000658 0.000028 -0.000068 0.000067 6 H 0.000865 -0.000174 -0.000654 -0.000512 0.000144 0.000156 7 C 0.004809 -0.012110 0.003840 -0.000177 -0.000417 0.000655 8 H 0.000268 0.001897 -0.000777 0.000004 -0.000006 -0.000032 9 H -0.000361 0.000281 0.002320 -0.000277 -0.000028 -0.000076 10 H 0.000104 0.000002 -0.000032 -0.000024 0.000017 -0.000046 11 C 0.399019 0.414842 -0.003669 0.001482 -0.002772 -0.001318 12 H -0.016103 -0.019005 -0.000864 -0.000039 0.000207 -0.000174 13 H 0.554247 -0.016562 -0.004831 0.000468 -0.001857 -0.000275 14 H -0.016562 0.533036 0.000335 -0.000043 0.000163 -0.000032 15 C -0.004831 0.000335 4.855907 0.375413 0.400701 0.412308 16 H 0.000468 -0.000043 0.375413 0.490849 -0.009064 -0.009892 17 H -0.001857 0.000163 0.400701 -0.009064 0.512752 -0.016782 18 H -0.000275 -0.000032 0.412308 -0.009892 -0.016782 0.526622 19 O -0.000013 -0.000010 -0.019809 0.019392 0.000551 0.000037 20 H 0.000000 0.000001 0.001455 -0.000842 -0.000022 -0.000007 21 H 0.000004 -0.000001 0.001229 -0.001415 -0.000087 0.000013 22 O -0.001213 0.001396 -0.048699 -0.001469 -0.004237 0.003332 23 H -0.000216 0.000063 -0.007791 0.000314 0.004742 0.000479 19 20 21 22 23 1 C -0.025768 0.001360 -0.000803 -0.071385 0.011818 2 C 0.042496 -0.003386 -0.003139 0.415829 -0.033421 3 C -0.008636 0.000218 0.000732 0.001674 -0.000500 4 H 0.000209 -0.000024 -0.000030 -0.000168 0.000030 5 H 0.009585 -0.000818 -0.000537 0.000111 -0.000028 6 H 0.000078 0.000008 -0.000010 -0.000035 -0.000010 7 C -0.008097 -0.000641 -0.000168 -0.000885 -0.000498 8 H -0.000600 0.000002 0.000064 0.007802 -0.000265 9 H 0.019603 0.000598 0.000014 0.000256 -0.000154 10 H 0.000518 0.000013 0.000006 0.000085 0.000017 11 C -0.000292 -0.000007 0.000041 -0.002778 -0.001377 12 H -0.000005 0.000000 -0.000002 0.000409 0.000077 13 H -0.000013 0.000000 0.000004 -0.001213 -0.000216 14 H -0.000010 0.000001 -0.000001 0.001396 0.000063 15 C -0.019809 0.001455 0.001229 -0.048699 -0.007791 16 H 0.019392 -0.000842 -0.001415 -0.001469 0.000314 17 H 0.000551 -0.000022 -0.000087 -0.004237 0.004742 18 H 0.000037 -0.000007 0.000013 0.003332 0.000479 19 O 7.767640 0.314398 0.305437 -0.008188 -0.000009 20 H 0.314398 0.477370 -0.011088 0.000342 0.000018 21 H 0.305437 -0.011088 0.474173 0.003679 -0.000103 22 O -0.008188 0.000342 0.003679 7.534944 0.321172 23 H -0.000009 0.000018 -0.000103 0.321172 0.435491 Mulliken charges: 1 1 C 0.267637 2 C 0.282216 3 C -0.291161 4 H 0.105981 5 H 0.106103 6 H 0.104178 7 C -0.305582 8 H 0.105275 9 H 0.094010 10 H 0.108745 11 C -0.290239 12 H 0.116660 13 H 0.117727 14 H 0.122985 15 C -0.223582 16 H 0.158625 17 H 0.135378 18 H 0.122344 19 O -0.408518 20 H 0.221053 21 H 0.231991 22 O -0.151975 23 H 0.270150 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267637 2 C 0.282216 3 C 0.025100 7 C 0.002449 11 C 0.067133 15 C 0.192764 19 O 0.044526 22 O 0.118175 Electronic spatial extent (au): = 1115.9410 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7905 Y= -4.4927 Z= -1.1863 Tot= 4.7134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4019 YY= -33.4782 ZZ= -44.1170 XY= -0.3650 XZ= 3.1741 YZ= 3.7234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9304 YY= 3.8542 ZZ= -6.7846 XY= -0.3650 XZ= 3.1741 YZ= 3.7234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8413 YYY= -23.5259 ZZZ= 11.2168 XYY= 3.7468 XXY= 5.8214 XXZ= -4.2216 XZZ= -1.0642 YZZ= -6.0571 YYZ= -5.8761 XYZ= -5.0116 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.6035 YYYY= -401.6971 ZZZZ= -323.1294 XXXY= -45.6364 XXXZ= 17.8668 YYYX= -38.3452 YYYZ= 39.0431 ZZZX= 1.9078 ZZZY= 17.1122 XXYY= -170.2922 XXZZ= -133.8597 YYZZ= -114.1672 XXYZ= 16.9653 YYXZ= 4.2782 ZZXY= -6.3269 N-N= 4.353389601768D+02 E-N=-1.763569974997D+03 KE= 3.860974581453D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.668 4.646 115.629 1.129 3.062 113.111 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000551761 -0.000167897 -0.000088338 2 6 -0.000000605 -0.000187602 -0.000019585 3 6 0.000184167 -0.000414484 -0.000036399 4 1 -0.000193568 -0.000271615 0.000035606 5 1 0.000170050 -0.000875901 -0.000016740 6 1 0.000450265 -0.000355802 -0.000122971 7 6 0.000346717 -0.000311497 -0.000113794 8 1 0.000561495 -0.000301163 -0.000067501 9 1 0.000316386 -0.000561354 -0.000224819 10 1 0.000156152 -0.000232479 -0.000112168 11 6 0.000609301 0.001051839 0.000183422 12 1 -0.000086174 0.002197261 -0.000416695 13 1 0.001430418 0.001548119 0.000907740 14 1 0.000453503 0.000866387 -0.000003358 15 6 -0.000467369 -0.000227202 -0.000032114 16 1 -0.000564081 0.000317050 -0.000053048 17 1 -0.001067809 -0.000471557 -0.000198028 18 1 -0.000192342 -0.000616768 0.000002158 19 8 -0.000086494 -0.000862522 -0.000447559 20 1 0.001573410 0.000057589 0.000639951 21 1 -0.000992521 0.000132634 -0.000283295 22 8 -0.000690393 -0.000386992 0.000097137 23 1 -0.002462268 0.000073956 0.000370398 ------------------------------------------------------------------- Cartesian Forces: Max 0.002462268 RMS 0.000659968 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 23 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 2.29901 # OF POINTS ALONG THE PATH = 23 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.415835 0.573149 -0.092848 2 6 0 0.099919 -0.864755 -0.187685 3 6 0 0.026164 1.222288 1.238199 4 1 0 0.439266 2.229831 1.252419 5 1 0 -1.056467 1.294824 1.323415 6 1 0 0.413213 0.697060 2.107437 7 6 0 -0.130501 1.411666 -1.250868 8 1 0 0.096712 0.980026 -2.221810 9 1 0 -1.209972 1.517158 -1.155611 10 1 0 0.318257 2.402447 -1.201993 11 6 0 1.994558 0.400324 -0.206868 12 1 0 2.473373 0.983646 0.573145 13 1 0 2.330859 -0.630760 -0.084638 14 1 0 2.310583 0.723242 -1.193718 15 6 0 0.136886 -1.788270 0.960190 16 1 0 -0.902287 -2.009039 1.218505 17 1 0 0.633665 -2.721282 0.694992 18 1 0 0.617065 -1.341201 1.822240 19 8 0 -2.652359 -0.557697 -0.042789 20 1 0 -3.406321 0.008473 0.154578 21 1 0 -2.829178 -0.896138 -0.926415 22 8 0 -0.055531 -1.331549 -1.371917 23 1 0 -0.063738 -2.303442 -1.407959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475251 0.000000 3 C 1.531310 2.528702 0.000000 4 H 2.134218 3.430090 1.089036 0.000000 5 H 2.166630 2.878269 1.088400 1.765360 0.000000 6 H 2.203772 2.793743 1.086851 1.755313 1.769738 7 C 1.530557 2.523003 2.501173 2.694527 2.738248 8 H 2.190860 2.746069 3.469197 3.708048 3.741328 9 H 2.159599 2.885517 2.710223 3.004413 2.493706 10 H 2.141508 3.427988 2.726285 2.463448 3.081295 11 C 1.592243 2.278256 2.576513 2.809902 3.528548 12 H 2.201254 3.103020 2.547171 2.480320 3.622087 13 H 2.262030 2.245543 3.239645 3.680873 4.143002 14 H 2.196478 2.901874 3.373698 3.428589 4.242604 15 C 2.600576 1.473724 3.025393 4.040045 3.325882 16 H 3.181947 2.071515 3.362125 4.446228 3.309122 17 H 3.394322 2.123840 4.026894 4.986185 4.402337 18 H 2.715288 2.129375 2.694762 3.620578 3.161987 19 O 3.270341 2.773142 3.461757 4.359590 2.800932 20 H 3.871557 3.629517 3.798623 4.574738 2.922788 21 H 3.658380 3.020980 4.162482 5.020132 3.606182 22 O 2.342238 1.282368 3.652597 4.451448 3.894165 23 H 3.199107 1.893587 4.409195 5.280264 4.625303 6 7 8 9 10 6 H 0.000000 7 C 3.476277 0.000000 8 H 4.350014 1.086584 0.000000 9 H 3.735609 1.088789 1.769947 0.000000 10 H 3.724203 1.088770 1.764197 1.766741 0.000000 11 C 2.818637 2.574612 2.828050 3.523698 2.794415 12 H 2.584656 3.207863 3.668829 4.103689 3.131875 13 H 3.200885 3.404392 3.486194 4.277618 3.807807 14 H 3.807667 2.536944 2.454412 3.609164 2.605602 15 C 2.751253 3.898700 4.217843 4.149276 4.719114 16 H 3.137469 4.288902 4.665648 4.262061 5.177813 17 H 3.705221 4.631585 4.742967 4.978765 5.472717 18 H 2.068188 4.192985 4.691823 4.513965 4.821843 19 O 3.949129 3.420178 3.830159 2.761137 4.350950 20 H 4.344727 3.830826 4.343084 2.969289 4.630754 21 H 4.717587 3.565681 3.709295 2.915193 4.567598 22 O 4.054735 2.746908 2.467565 3.081340 3.756504 23 H 4.646343 3.719027 3.386630 3.996813 4.725858 11 12 13 14 15 11 C 0.000000 12 H 1.085333 0.000000 13 H 1.091408 1.749083 0.000000 14 H 1.085367 1.793353 1.750369 0.000000 15 C 3.098856 3.645887 2.691656 3.958784 0.000000 16 H 4.028453 4.557163 3.748476 4.858674 1.093319 17 H 3.522755 4.138340 2.803315 4.271303 1.089785 18 H 3.007935 3.226613 2.660451 4.028142 1.083315 19 O 4.747480 5.387787 4.983929 5.253212 3.209387 20 H 5.427125 5.974694 5.777636 5.917076 4.053592 21 H 5.046483 5.822312 5.234978 5.395459 3.626666 22 O 2.925677 3.941922 2.800545 3.138856 2.384185 23 H 3.604102 4.600723 3.206734 3.852806 2.431827 16 17 18 19 20 16 H 0.000000 17 H 1.772147 0.000000 18 H 1.766051 1.782017 0.000000 19 O 2.600001 4.002921 3.844651 0.000000 20 H 3.387105 4.905619 4.559644 0.963307 0.000000 21 H 3.090653 4.236909 4.430550 0.962601 1.523142 22 O 2.808251 2.584272 3.264217 3.018103 3.918372 23 H 2.772751 2.254632 3.438544 3.407678 4.354232 21 22 23 21 H 0.000000 22 O 2.842740 0.000000 23 H 3.140071 0.972595 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0421826 1.5567973 1.3788239 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3090975425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2746763106 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000498 -0.002312 -0.000598 Rot= 1.000000 -0.000036 0.000094 -0.000251 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1525 711. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 2.41D-15 for 1344 94. Error on total polarization charges = 0.00924 SCF Done: E(RB3LYP) = -388.142418266 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27271485D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26099 -19.14911 -10.36163 -10.24108 -10.21836 Alpha occ. eigenvalues -- -10.20397 -10.18495 -10.18141 -1.18409 -1.03383 Alpha occ. eigenvalues -- -0.88514 -0.80344 -0.73393 -0.72459 -0.70573 Alpha occ. eigenvalues -- -0.62337 -0.56444 -0.55454 -0.52733 -0.52301 Alpha occ. eigenvalues -- -0.47553 -0.46769 -0.44569 -0.44123 -0.43909 Alpha occ. eigenvalues -- -0.41962 -0.41576 -0.40718 -0.39338 -0.38429 Alpha occ. eigenvalues -- -0.36857 -0.36406 -0.33921 Alpha virt. eigenvalues -- -0.10814 -0.00647 0.02368 0.03940 0.05644 Alpha virt. eigenvalues -- 0.06480 0.07413 0.08154 0.08811 0.09412 Alpha virt. eigenvalues -- 0.09909 0.10559 0.11028 0.12590 0.12609 Alpha virt. eigenvalues -- 0.13414 0.14650 0.14999 0.16217 0.17336 Alpha virt. eigenvalues -- 0.18651 0.20014 0.21484 0.22459 0.22767 Alpha virt. eigenvalues -- 0.24499 0.25244 0.26830 0.27556 0.28891 Alpha virt. eigenvalues -- 0.30305 0.31264 0.31689 0.33709 0.35212 Alpha virt. eigenvalues -- 0.35812 0.37861 0.37954 0.38525 0.38842 Alpha virt. eigenvalues -- 0.39613 0.40215 0.41130 0.41496 0.42345 Alpha virt. eigenvalues -- 0.43171 0.43591 0.44310 0.45037 0.45640 Alpha virt. eigenvalues -- 0.46332 0.46663 0.47571 0.49356 0.49486 Alpha virt. eigenvalues -- 0.50806 0.51031 0.52183 0.52889 0.53983 Alpha virt. eigenvalues -- 0.54395 0.56593 0.58144 0.59990 0.60540 Alpha virt. eigenvalues -- 0.63085 0.63592 0.65301 0.68902 0.70561 Alpha virt. eigenvalues -- 0.71925 0.74306 0.75232 0.78736 0.79385 Alpha virt. eigenvalues -- 0.79868 0.81049 0.82041 0.83529 0.84711 Alpha virt. eigenvalues -- 0.85673 0.88198 0.89571 0.90213 0.90742 Alpha virt. eigenvalues -- 0.91671 0.92940 0.93701 0.95139 0.96357 Alpha virt. eigenvalues -- 0.97436 0.97694 0.98490 1.01339 1.02368 Alpha virt. eigenvalues -- 1.03217 1.04818 1.05076 1.07344 1.07643 Alpha virt. eigenvalues -- 1.08308 1.10224 1.11330 1.14520 1.15232 Alpha virt. eigenvalues -- 1.17290 1.18118 1.19697 1.19992 1.20713 Alpha virt. eigenvalues -- 1.22661 1.23908 1.24362 1.25192 1.26686 Alpha virt. eigenvalues -- 1.27308 1.29499 1.30394 1.31829 1.32741 Alpha virt. eigenvalues -- 1.33405 1.34861 1.38635 1.39741 1.40300 Alpha virt. eigenvalues -- 1.42176 1.42427 1.43055 1.46186 1.46891 Alpha virt. eigenvalues -- 1.47204 1.47736 1.49801 1.51708 1.52235 Alpha virt. eigenvalues -- 1.53716 1.54351 1.54722 1.56437 1.57239 Alpha virt. eigenvalues -- 1.59369 1.60749 1.61651 1.61874 1.65137 Alpha virt. eigenvalues -- 1.66053 1.67291 1.69662 1.70246 1.73890 Alpha virt. eigenvalues -- 1.76541 1.77927 1.78283 1.80734 1.85459 Alpha virt. eigenvalues -- 1.89883 1.91084 1.91625 1.93671 1.96520 Alpha virt. eigenvalues -- 1.97042 2.00612 2.02147 2.04495 2.06213 Alpha virt. eigenvalues -- 2.08364 2.13783 2.16849 2.18906 2.20686 Alpha virt. eigenvalues -- 2.22981 2.25034 2.28759 2.32539 2.37284 Alpha virt. eigenvalues -- 2.39345 2.42538 2.44638 2.46539 2.48525 Alpha virt. eigenvalues -- 2.50237 2.50925 2.52131 2.54750 2.56734 Alpha virt. eigenvalues -- 2.57806 2.59441 2.60184 2.62260 2.64271 Alpha virt. eigenvalues -- 2.65382 2.67099 2.69131 2.72180 2.73288 Alpha virt. eigenvalues -- 2.74107 2.75117 2.77635 2.78347 2.79231 Alpha virt. eigenvalues -- 2.81149 2.82497 2.84174 2.85468 2.87527 Alpha virt. eigenvalues -- 2.88780 2.89524 2.91504 2.93060 2.94209 Alpha virt. eigenvalues -- 2.95236 2.96216 2.97703 2.98345 3.00562 Alpha virt. eigenvalues -- 3.02359 3.02451 3.03580 3.05846 3.06227 Alpha virt. eigenvalues -- 3.07211 3.08360 3.10346 3.12573 3.14304 Alpha virt. eigenvalues -- 3.16024 3.17056 3.17787 3.19837 3.20444 Alpha virt. eigenvalues -- 3.21512 3.22059 3.25489 3.25875 3.27031 Alpha virt. eigenvalues -- 3.27585 3.28588 3.29316 3.30099 3.31533 Alpha virt. eigenvalues -- 3.32668 3.34511 3.34704 3.36121 3.36337 Alpha virt. eigenvalues -- 3.37426 3.38606 3.40739 3.41169 3.41506 Alpha virt. eigenvalues -- 3.43577 3.45169 3.47397 3.47896 3.48810 Alpha virt. eigenvalues -- 3.50375 3.50717 3.52811 3.54165 3.55502 Alpha virt. eigenvalues -- 3.56633 3.57573 3.60677 3.61396 3.62165 Alpha virt. eigenvalues -- 3.63237 3.64220 3.65335 3.66585 3.67433 Alpha virt. eigenvalues -- 3.68310 3.71376 3.72448 3.73084 3.74439 Alpha virt. eigenvalues -- 3.75881 3.77290 3.79202 3.81323 3.82335 Alpha virt. eigenvalues -- 3.84984 3.85434 3.87383 3.88852 3.89421 Alpha virt. eigenvalues -- 3.91891 3.93535 3.94645 3.95233 3.97357 Alpha virt. eigenvalues -- 3.98024 3.99185 4.00500 4.01152 4.03163 Alpha virt. eigenvalues -- 4.04725 4.06171 4.06664 4.08039 4.08437 Alpha virt. eigenvalues -- 4.09522 4.09832 4.10712 4.11615 4.11978 Alpha virt. eigenvalues -- 4.12892 4.14463 4.15255 4.16023 4.16968 Alpha virt. eigenvalues -- 4.17962 4.19050 4.19857 4.20886 4.23079 Alpha virt. eigenvalues -- 4.23683 4.24591 4.27283 4.29569 4.31658 Alpha virt. eigenvalues -- 4.33269 4.35255 4.37225 4.39210 4.40714 Alpha virt. eigenvalues -- 4.43893 4.48375 4.50462 4.50964 4.54174 Alpha virt. eigenvalues -- 4.54870 4.56626 4.56769 4.58946 4.62169 Alpha virt. eigenvalues -- 4.63795 4.64325 4.65538 4.66843 4.67379 Alpha virt. eigenvalues -- 4.70129 4.70618 4.71023 4.72353 4.72970 Alpha virt. eigenvalues -- 4.76262 4.77334 4.81216 4.82497 4.82936 Alpha virt. eigenvalues -- 4.84365 4.86983 4.90301 4.93158 4.97334 Alpha virt. eigenvalues -- 5.04303 5.07759 5.10061 5.11772 5.13622 Alpha virt. eigenvalues -- 5.15746 5.16890 5.18816 5.20840 5.22336 Alpha virt. eigenvalues -- 5.23055 5.23642 5.25766 5.27184 5.30537 Alpha virt. eigenvalues -- 5.31323 5.32081 5.34409 5.35816 5.38354 Alpha virt. eigenvalues -- 5.39716 5.41286 5.42092 5.43601 5.45478 Alpha virt. eigenvalues -- 5.46860 5.48680 5.49093 5.55299 5.57043 Alpha virt. eigenvalues -- 5.58424 5.61195 5.62726 5.63902 5.64864 Alpha virt. eigenvalues -- 5.68710 5.69375 5.70821 5.73558 5.75459 Alpha virt. eigenvalues -- 5.89989 5.98702 6.10110 6.12517 6.38797 Alpha virt. eigenvalues -- 6.39372 6.41744 6.51953 6.53395 6.55891 Alpha virt. eigenvalues -- 6.60486 6.71252 6.75662 6.78560 6.80365 Alpha virt. eigenvalues -- 6.89152 7.02192 7.36852 7.37821 7.39143 Alpha virt. eigenvalues -- 7.43926 7.66834 22.85734 23.09688 23.55646 Alpha virt. eigenvalues -- 23.65732 23.70864 23.78889 43.72569 44.09590 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.001211 0.245752 0.317242 -0.037571 -0.041414 -0.016864 2 C 0.245752 4.901460 -0.026226 0.010464 -0.004641 -0.013080 3 C 0.317242 -0.026226 4.896254 0.413575 0.418647 0.404532 4 H -0.037571 0.010464 0.413575 0.562413 -0.020215 -0.021694 5 H -0.041414 -0.004641 0.418647 -0.020215 0.549163 -0.018055 6 H -0.016864 -0.013080 0.404532 -0.021694 -0.018055 0.557828 7 C 0.315809 -0.046494 -0.060796 -0.011547 -0.006261 0.009339 8 H -0.006204 -0.021664 0.008534 0.000020 -0.000064 -0.000383 9 H -0.054569 0.000678 -0.006789 -0.000310 0.003030 0.000060 10 H -0.044944 0.013682 -0.009119 0.002775 0.000218 0.000061 11 C 0.271963 0.004054 -0.030005 -0.006721 0.006358 -0.005996 12 H -0.032924 0.002427 -0.010616 0.001961 0.000251 -0.000096 13 H -0.043147 0.006474 0.001122 0.000107 -0.000334 0.000884 14 H -0.030574 -0.002665 0.005950 0.000354 -0.000311 -0.000174 15 C -0.049686 0.322661 -0.016293 0.000199 -0.000728 -0.000564 16 H 0.004094 -0.026932 0.000488 0.000056 0.000012 -0.000524 17 H 0.002493 -0.023176 0.001075 0.000006 -0.000068 0.000146 18 H 0.015672 -0.043952 -0.009222 0.000350 0.000066 0.000117 19 O -0.024427 0.041382 -0.008540 0.000208 0.009417 0.000081 20 H 0.001305 -0.003315 0.000202 -0.000025 -0.000805 0.000008 21 H -0.000814 -0.003069 0.000711 -0.000029 -0.000523 -0.000010 22 O -0.071621 0.416589 0.001731 -0.000168 0.000116 -0.000036 23 H 0.011865 -0.033713 -0.000509 0.000030 -0.000028 -0.000010 7 8 9 10 11 12 1 C 0.315809 -0.006204 -0.054569 -0.044944 0.271963 -0.032924 2 C -0.046494 -0.021664 0.000678 0.013682 0.004054 0.002427 3 C -0.060796 0.008534 -0.006789 -0.009119 -0.030005 -0.010616 4 H -0.011547 0.000020 -0.000310 0.002775 -0.006721 0.001961 5 H -0.006261 -0.000064 0.003030 0.000218 0.006358 0.000251 6 H 0.009339 -0.000383 0.000060 0.000061 -0.005996 -0.000096 7 C 4.916331 0.399035 0.413125 0.416475 -0.027362 0.001815 8 H 0.399035 0.553599 -0.020437 -0.019985 -0.005994 0.000007 9 H 0.413125 -0.020437 0.561241 -0.017301 0.005498 -0.000291 10 H 0.416475 -0.019985 -0.017301 0.553767 -0.005641 0.000671 11 C -0.027362 -0.005994 0.005498 -0.005641 4.873826 0.407027 12 H 0.001815 0.000007 -0.000291 0.000671 0.407027 0.549566 13 H 0.004906 0.000262 -0.000360 0.000103 0.398860 -0.016118 14 H -0.012228 0.001927 0.000283 -0.000031 0.415138 -0.019369 15 C 0.003809 -0.000788 0.002355 -0.000029 -0.003587 -0.000808 16 H -0.000171 0.000003 -0.000281 -0.000024 0.001427 -0.000035 17 H -0.000412 -0.000006 -0.000028 0.000017 -0.002632 0.000193 18 H 0.000647 -0.000032 -0.000076 -0.000046 -0.001391 -0.000154 19 O -0.008166 -0.000587 0.019494 0.000517 -0.000283 -0.000004 20 H -0.000663 0.000001 0.000617 0.000013 -0.000005 0.000000 21 H -0.000187 0.000061 0.000053 0.000006 0.000036 -0.000002 22 O -0.000926 0.007743 0.000263 0.000088 -0.002180 0.000376 23 H -0.000504 -0.000265 -0.000156 0.000016 -0.001302 0.000073 13 14 15 16 17 18 1 C -0.043147 -0.030574 -0.049686 0.004094 0.002493 0.015672 2 C 0.006474 -0.002665 0.322661 -0.026932 -0.023176 -0.043952 3 C 0.001122 0.005950 -0.016293 0.000488 0.001075 -0.009222 4 H 0.000107 0.000354 0.000199 0.000056 0.000006 0.000350 5 H -0.000334 -0.000311 -0.000728 0.000012 -0.000068 0.000066 6 H 0.000884 -0.000174 -0.000564 -0.000524 0.000146 0.000117 7 C 0.004906 -0.012228 0.003809 -0.000171 -0.000412 0.000647 8 H 0.000262 0.001927 -0.000788 0.000003 -0.000006 -0.000032 9 H -0.000360 0.000283 0.002355 -0.000281 -0.000028 -0.000076 10 H 0.000103 -0.000031 -0.000029 -0.000024 0.000017 -0.000046 11 C 0.398860 0.415138 -0.003587 0.001427 -0.002632 -0.001391 12 H -0.016118 -0.019369 -0.000808 -0.000035 0.000193 -0.000154 13 H 0.553711 -0.016631 -0.004554 0.000436 -0.001769 -0.000218 14 H -0.016631 0.534193 0.000307 -0.000041 0.000157 -0.000034 15 C -0.004554 0.000307 4.857368 0.374854 0.400879 0.412091 16 H 0.000436 -0.000041 0.374854 0.490371 -0.009051 -0.009824 17 H -0.001769 0.000157 0.400879 -0.009051 0.512413 -0.016795 18 H -0.000218 -0.000034 0.412091 -0.009824 -0.016795 0.526642 19 O -0.000011 -0.000010 -0.020186 0.019543 0.000552 0.000053 20 H -0.000000 0.000001 0.001487 -0.000865 -0.000023 -0.000007 21 H 0.000004 -0.000001 0.001300 -0.001419 -0.000085 0.000010 22 O -0.001084 0.001302 -0.048772 -0.001566 -0.004194 0.003337 23 H -0.000200 0.000055 -0.007734 0.000340 0.004709 0.000484 19 20 21 22 23 1 C -0.024427 0.001305 -0.000814 -0.071621 0.011865 2 C 0.041382 -0.003315 -0.003069 0.416589 -0.033713 3 C -0.008540 0.000202 0.000711 0.001731 -0.000509 4 H 0.000208 -0.000025 -0.000029 -0.000168 0.000030 5 H 0.009417 -0.000805 -0.000523 0.000116 -0.000028 6 H 0.000081 0.000008 -0.000010 -0.000036 -0.000010 7 C -0.008166 -0.000663 -0.000187 -0.000926 -0.000504 8 H -0.000587 0.000001 0.000061 0.007743 -0.000265 9 H 0.019494 0.000617 0.000053 0.000263 -0.000156 10 H 0.000517 0.000013 0.000006 0.000088 0.000016 11 C -0.000283 -0.000005 0.000036 -0.002180 -0.001302 12 H -0.000004 0.000000 -0.000002 0.000376 0.000073 13 H -0.000011 -0.000000 0.000004 -0.001084 -0.000200 14 H -0.000010 0.000001 -0.000001 0.001302 0.000055 15 C -0.020186 0.001487 0.001300 -0.048772 -0.007734 16 H 0.019543 -0.000865 -0.001419 -0.001566 0.000340 17 H 0.000552 -0.000023 -0.000085 -0.004194 0.004709 18 H 0.000053 -0.000007 0.000010 0.003337 0.000484 19 O 7.768469 0.314425 0.305778 -0.008308 0.000005 20 H 0.314425 0.476643 -0.011158 0.000356 0.000018 21 H 0.305778 -0.011158 0.473431 0.003581 -0.000111 22 O -0.008308 0.000356 0.003581 7.532713 0.321284 23 H 0.000005 0.000018 -0.000111 0.321284 0.435526 Mulliken charges: 1 1 C 0.267355 2 C 0.283305 3 C -0.291948 4 H 0.105763 5 H 0.106170 6 H 0.104429 7 C -0.305573 8 H 0.105217 9 H 0.093902 10 H 0.108711 11 C -0.291087 12 H 0.116048 13 H 0.117559 14 H 0.122403 15 C -0.223580 16 H 0.159110 17 H 0.135599 18 H 0.122281 19 O -0.409400 20 H 0.221793 21 H 0.232439 22 O -0.150622 23 H 0.270126 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.267355 2 C 0.283305 3 C 0.024415 7 C 0.002256 11 C 0.064923 15 C 0.193410 19 O 0.044832 22 O 0.119504 Electronic spatial extent (au): = 1116.5975 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8596 Y= -4.4836 Z= -1.1730 Tot= 4.7135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4695 YY= -33.4744 ZZ= -44.1101 XY= -0.2976 XZ= 3.2115 YZ= 3.7225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8819 YY= 3.8769 ZZ= -6.7588 XY= -0.2976 XZ= 3.2115 YZ= 3.7225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.7566 YYY= -23.4702 ZZZ= 11.2614 XYY= 3.5126 XXY= 6.0309 XXZ= -4.2093 XZZ= -1.3204 YZZ= -6.0319 YYZ= -5.8363 XYZ= -5.1895 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.7428 YYYY= -401.6772 ZZZZ= -323.1328 XXXY= -47.3802 XXXZ= 17.8526 YYYX= -39.2036 YYYZ= 39.1930 ZZZX= 1.9343 ZZZY= 17.1682 XXYY= -170.5996 XXZZ= -133.6731 YYZZ= -114.2573 XXYZ= 17.1379 YYXZ= 4.6660 ZZXY= -6.5413 N-N= 4.352746763106D+02 E-N=-1.763440551983D+03 KE= 3.860967412479D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.510 4.687 115.580 1.171 3.047 113.219 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000489404 -0.000146953 -0.000076537 2 6 0.000020185 -0.000166560 -0.000032998 3 6 0.000153920 -0.000381601 -0.000023767 4 1 -0.000229413 -0.000243448 0.000038029 5 1 0.000146251 -0.000839820 0.000016162 6 1 0.000427315 -0.000315269 -0.000111182 7 6 0.000312457 -0.000278634 -0.000109607 8 1 0.000532247 -0.000267530 -0.000060111 9 1 0.000282428 -0.000528484 -0.000234161 10 1 0.000115052 -0.000197752 -0.000102924 11 6 0.000551119 0.000925479 0.000187134 12 1 -0.000108435 0.002006419 -0.000444701 13 1 0.001266493 0.001420509 0.000913308 14 1 0.000395047 0.000649589 -0.000030095 15 6 -0.000427364 -0.000207622 -0.000030062 16 1 -0.000512056 0.000364099 -0.000045458 17 1 -0.001018275 -0.000438115 -0.000180107 18 1 -0.000142510 -0.000566290 -0.000020374 19 8 -0.000144373 -0.000773161 -0.000441796 20 1 0.001541196 0.000006234 0.000612429 21 1 -0.000923910 0.000182311 -0.000200877 22 8 -0.000600380 -0.000319164 0.000076060 23 1 -0.002126400 0.000115762 0.000301633 ------------------------------------------------------------------- Cartesian Forces: Max 0.002126400 RMS 0.000600728 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 24 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.39896 # OF POINTS ALONG THE PATH = 24 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.421042 0.571527 -0.093692 2 6 0 0.099835 -0.866264 -0.187945 3 6 0 0.027794 1.218083 1.237927 4 1 0 0.436571 2.227347 1.252849 5 1 0 -1.055076 1.285529 1.323765 6 1 0 0.417964 0.693654 2.106300 7 6 0 -0.127179 1.408671 -1.252012 8 1 0 0.102565 0.977193 -2.222487 9 1 0 -1.207007 1.511388 -1.158261 10 1 0 0.319373 2.400417 -1.203061 11 6 0 1.999612 0.410399 -0.205745 12 1 0 2.472671 1.005944 0.568843 13 1 0 2.344535 -0.616516 -0.074132 14 1 0 2.314730 0.729517 -1.194272 15 6 0 0.132488 -1.790192 0.959589 16 1 0 -0.908065 -2.004757 1.218087 17 1 0 0.622572 -2.726368 0.693001 18 1 0 0.615797 -1.347266 1.821987 19 8 0 -2.650374 -0.567084 -0.045779 20 1 0 -3.392656 0.010607 0.162109 21 1 0 -2.839608 -0.894962 -0.930906 22 8 0 -0.061709 -1.332568 -1.371051 23 1 0 -0.085876 -2.304298 -1.405113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476245 0.000000 3 C 1.531629 2.526420 0.000000 4 H 2.134281 3.429242 1.089006 0.000000 5 H 2.167467 2.872160 1.088359 1.765520 0.000000 6 H 2.203382 2.792510 1.086890 1.755260 1.769894 7 C 1.530706 2.521726 2.502026 2.694879 2.740581 8 H 2.190379 2.745487 3.469594 3.708424 3.743142 9 H 2.160367 2.881419 2.711545 3.004562 2.496908 10 H 2.141466 3.427807 2.727885 2.464789 3.084954 11 C 1.590723 2.288959 2.573831 2.805689 3.526525 12 H 2.199285 3.115805 2.543639 2.470909 3.618436 13 H 2.260896 2.261416 3.233348 3.672705 4.138750 14 H 2.195971 2.909462 3.374072 3.429194 4.243260 15 C 2.601995 1.473615 3.022937 4.039689 3.317076 16 H 3.181907 2.070980 3.356028 4.440716 3.295264 17 H 3.396411 2.123513 4.026089 4.988719 4.394051 18 H 2.718368 2.130118 2.695903 3.624072 3.157793 19 O 3.276024 2.770085 3.465157 4.361710 2.802286 20 H 3.863206 3.617864 3.783499 4.557043 2.905022 21 H 3.671969 3.032019 4.170227 5.025032 3.608689 22 O 2.343133 1.281904 3.649739 4.450408 3.886290 23 H 3.201118 1.893127 4.405195 5.279538 4.612265 6 7 8 9 10 6 H 0.000000 7 C 3.476592 0.000000 8 H 4.349514 1.086636 0.000000 9 H 3.737188 1.088745 1.770006 0.000000 10 H 3.724867 1.088745 1.764030 1.766979 0.000000 11 C 2.815564 2.571860 2.826179 3.521628 2.788909 12 H 2.585174 3.199520 3.661933 4.096143 3.117835 13 H 3.191004 3.405607 3.490238 4.279808 3.804951 14 H 3.806939 2.535253 2.451987 3.607665 2.602582 15 C 2.750625 3.897606 4.217217 4.144871 4.719448 16 H 3.135076 4.285168 4.663791 4.254371 5.174372 17 H 3.706188 4.630739 4.742028 4.973238 5.474569 18 H 2.070104 4.194839 4.693004 4.514021 4.825341 19 O 3.954189 3.424196 3.834257 2.764231 4.354856 20 H 4.332120 3.823305 4.340180 2.961889 4.621044 21 H 4.728647 3.573108 3.718807 2.916778 4.573046 22 O 4.053102 2.744604 2.467169 3.073284 3.756145 23 H 4.644523 3.716353 3.387003 3.984636 4.726457 11 12 13 14 15 11 C 0.000000 12 H 1.085562 0.000000 13 H 1.091260 1.749918 0.000000 14 H 1.085505 1.791628 1.751402 0.000000 15 C 3.112355 3.667085 2.709103 3.968656 0.000000 16 H 4.039166 4.573316 3.765162 4.866430 1.093440 17 H 3.541651 4.167545 2.829332 4.285830 1.089806 18 H 3.019276 3.248992 2.667919 4.036982 1.083282 19 O 4.754307 5.394236 4.995234 5.258562 3.201731 20 H 5.419567 5.963070 5.776197 5.910234 4.038006 21 H 5.064373 5.838065 5.261837 5.410683 3.634386 22 O 2.940224 3.956629 2.825728 3.151335 2.383068 23 H 3.627303 4.626053 3.244536 3.874455 2.429774 16 17 18 19 20 16 H 0.000000 17 H 1.771803 0.000000 18 H 1.766110 1.782295 0.000000 19 O 2.588417 3.990047 3.842539 0.000000 20 H 3.368973 4.888244 4.546065 0.963290 0.000000 21 H 3.095267 4.240024 4.441038 0.962685 1.523352 22 O 2.805672 2.582872 3.264157 3.007242 3.905113 23 H 2.765303 2.254357 3.438376 3.382654 4.330099 21 22 23 21 H 0.000000 22 O 2.846392 0.000000 23 H 3.129558 0.972626 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0498493 1.5514441 1.3777362 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2507153744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2163008668 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000517 -0.002292 -0.000640 Rot= 1.000000 -0.000052 0.000105 -0.000259 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.52D-15 for 1531 687. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1357 91. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -388.142888623 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28155058D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.34D-01 1.96D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.71D-02 3.07D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.33D-04 2.32D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 9.15D-07 1.06D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.66D-09 4.32D-06. 48 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.84D-12 1.44D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.86D-15 3.84D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26134 -19.14926 -10.36168 -10.24079 -10.21833 Alpha occ. eigenvalues -- -10.20334 -10.18495 -10.18133 -1.18442 -1.03396 Alpha occ. eigenvalues -- -0.88470 -0.80351 -0.73375 -0.72427 -0.70580 Alpha occ. eigenvalues -- -0.62328 -0.56454 -0.55457 -0.52715 -0.52325 Alpha occ. eigenvalues -- -0.47524 -0.46739 -0.44575 -0.44146 -0.43901 Alpha occ. eigenvalues -- -0.41968 -0.41572 -0.40716 -0.39314 -0.38395 Alpha occ. eigenvalues -- -0.36833 -0.36424 -0.33937 Alpha virt. eigenvalues -- -0.10865 -0.00653 0.02374 0.03928 0.05650 Alpha virt. eigenvalues -- 0.06501 0.07423 0.08160 0.08817 0.09441 Alpha virt. eigenvalues -- 0.09914 0.10535 0.11023 0.12566 0.12672 Alpha virt. eigenvalues -- 0.13434 0.14628 0.14999 0.16263 0.17330 Alpha virt. eigenvalues -- 0.18654 0.19995 0.21507 0.22460 0.22797 Alpha virt. eigenvalues -- 0.24533 0.25277 0.26877 0.27566 0.28845 Alpha virt. eigenvalues -- 0.30330 0.31279 0.31652 0.33674 0.35241 Alpha virt. eigenvalues -- 0.35859 0.37897 0.37965 0.38495 0.38873 Alpha virt. eigenvalues -- 0.39531 0.40125 0.41134 0.41439 0.42361 Alpha virt. eigenvalues -- 0.43180 0.43605 0.44312 0.45021 0.45656 Alpha virt. eigenvalues -- 0.46334 0.46607 0.47590 0.49383 0.49489 Alpha virt. eigenvalues -- 0.50784 0.51031 0.52152 0.52999 0.54000 Alpha virt. eigenvalues -- 0.54374 0.56653 0.58076 0.59989 0.60446 Alpha virt. eigenvalues -- 0.63060 0.63593 0.65240 0.68867 0.70537 Alpha virt. eigenvalues -- 0.72007 0.74432 0.75400 0.78664 0.79372 Alpha virt. eigenvalues -- 0.79942 0.81088 0.81953 0.83562 0.84598 Alpha virt. eigenvalues -- 0.85615 0.88291 0.89450 0.90141 0.90711 Alpha virt. eigenvalues -- 0.91544 0.92878 0.93703 0.95173 0.96497 Alpha virt. eigenvalues -- 0.97433 0.97640 0.98463 1.01342 1.02395 Alpha virt. eigenvalues -- 1.03226 1.04963 1.05123 1.07344 1.07587 Alpha virt. eigenvalues -- 1.08305 1.10317 1.11227 1.14577 1.15221 Alpha virt. eigenvalues -- 1.17216 1.18138 1.19612 1.19991 1.20731 Alpha virt. eigenvalues -- 1.22726 1.23825 1.24438 1.25125 1.26622 Alpha virt. eigenvalues -- 1.27164 1.29522 1.30391 1.31680 1.32780 Alpha virt. eigenvalues -- 1.33437 1.34758 1.38627 1.39621 1.40266 Alpha virt. eigenvalues -- 1.42226 1.42491 1.42990 1.46070 1.46786 Alpha virt. eigenvalues -- 1.47223 1.47750 1.49746 1.51779 1.52257 Alpha virt. eigenvalues -- 1.53714 1.54349 1.54843 1.56467 1.57220 Alpha virt. eigenvalues -- 1.59407 1.60724 1.61617 1.61879 1.65086 Alpha virt. eigenvalues -- 1.66164 1.67271 1.69676 1.70305 1.74082 Alpha virt. eigenvalues -- 1.76469 1.77886 1.78268 1.80810 1.85445 Alpha virt. eigenvalues -- 1.89767 1.90995 1.91552 1.93651 1.96489 Alpha virt. eigenvalues -- 1.96972 2.00725 2.02073 2.04392 2.06125 Alpha virt. eigenvalues -- 2.08327 2.13870 2.16877 2.18871 2.20547 Alpha virt. eigenvalues -- 2.23041 2.25130 2.28619 2.32450 2.37009 Alpha virt. eigenvalues -- 2.39160 2.42472 2.44717 2.46599 2.48571 Alpha virt. eigenvalues -- 2.50267 2.50805 2.52044 2.54783 2.56787 Alpha virt. eigenvalues -- 2.57667 2.59477 2.60004 2.62153 2.64341 Alpha virt. eigenvalues -- 2.65357 2.67123 2.69029 2.72202 2.73321 Alpha virt. eigenvalues -- 2.74069 2.75114 2.77613 2.78395 2.79218 Alpha virt. eigenvalues -- 2.81109 2.82449 2.84221 2.85463 2.87488 Alpha virt. eigenvalues -- 2.88748 2.89583 2.91566 2.92998 2.94019 Alpha virt. eigenvalues -- 2.95097 2.96276 2.97510 2.98258 3.00596 Alpha virt. eigenvalues -- 3.02178 3.02535 3.03618 3.05817 3.06359 Alpha virt. eigenvalues -- 3.07188 3.08300 3.10309 3.12380 3.14270 Alpha virt. eigenvalues -- 3.16088 3.17115 3.17816 3.19751 3.20451 Alpha virt. eigenvalues -- 3.21389 3.21989 3.25464 3.25801 3.27123 Alpha virt. eigenvalues -- 3.27519 3.28519 3.29193 3.30309 3.31239 Alpha virt. eigenvalues -- 3.32644 3.34490 3.34782 3.36080 3.36424 Alpha virt. eigenvalues -- 3.37478 3.38420 3.40768 3.41163 3.41562 Alpha virt. eigenvalues -- 3.43594 3.45188 3.47343 3.47987 3.48799 Alpha virt. eigenvalues -- 3.50224 3.50755 3.52654 3.54162 3.55467 Alpha virt. eigenvalues -- 3.56642 3.57560 3.60479 3.61219 3.62099 Alpha virt. eigenvalues -- 3.63278 3.64069 3.65378 3.66540 3.67464 Alpha virt. eigenvalues -- 3.68269 3.71322 3.72463 3.73116 3.74546 Alpha virt. eigenvalues -- 3.75933 3.77291 3.79291 3.81294 3.82299 Alpha virt. eigenvalues -- 3.84914 3.85452 3.87520 3.88913 3.89377 Alpha virt. eigenvalues -- 3.91831 3.93608 3.94548 3.95210 3.97416 Alpha virt. eigenvalues -- 3.98017 3.99051 4.00422 4.01188 4.03169 Alpha virt. eigenvalues -- 4.04766 4.06190 4.06589 4.08157 4.08478 Alpha virt. eigenvalues -- 4.09547 4.09804 4.10766 4.11574 4.12123 Alpha virt. eigenvalues -- 4.12925 4.14518 4.15297 4.16045 4.16963 Alpha virt. eigenvalues -- 4.17794 4.19110 4.19783 4.20883 4.23131 Alpha virt. eigenvalues -- 4.23671 4.24637 4.27160 4.29592 4.31692 Alpha virt. eigenvalues -- 4.33300 4.35257 4.37200 4.39104 4.40699 Alpha virt. eigenvalues -- 4.43987 4.48309 4.50640 4.51038 4.54121 Alpha virt. eigenvalues -- 4.54627 4.56446 4.56794 4.58679 4.62233 Alpha virt. eigenvalues -- 4.63877 4.64263 4.65545 4.66934 4.67425 Alpha virt. eigenvalues -- 4.70153 4.70603 4.71045 4.72353 4.72959 Alpha virt. eigenvalues -- 4.76144 4.77259 4.81186 4.82476 4.82872 Alpha virt. eigenvalues -- 4.84234 4.86982 4.90176 4.93226 4.97398 Alpha virt. eigenvalues -- 5.04193 5.07827 5.10100 5.11791 5.13636 Alpha virt. eigenvalues -- 5.15654 5.16908 5.18802 5.20925 5.22312 Alpha virt. eigenvalues -- 5.23038 5.23650 5.25646 5.27252 5.30596 Alpha virt. eigenvalues -- 5.31329 5.32223 5.34311 5.35861 5.38407 Alpha virt. eigenvalues -- 5.39559 5.41203 5.42078 5.43594 5.45534 Alpha virt. eigenvalues -- 5.46790 5.48625 5.49055 5.55181 5.56991 Alpha virt. eigenvalues -- 5.58441 5.61145 5.62718 5.64049 5.64796 Alpha virt. eigenvalues -- 5.68576 5.69439 5.70809 5.73466 5.75442 Alpha virt. eigenvalues -- 5.90264 5.98440 6.10047 6.12448 6.38610 Alpha virt. eigenvalues -- 6.39373 6.41704 6.51911 6.53361 6.55841 Alpha virt. eigenvalues -- 6.60575 6.71262 6.75632 6.78454 6.80416 Alpha virt. eigenvalues -- 6.88995 7.02234 7.36827 7.37719 7.39105 Alpha virt. eigenvalues -- 7.44033 7.66770 22.85532 23.09438 23.55411 Alpha virt. eigenvalues -- 23.65638 23.70769 23.78851 43.72529 44.09354 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.994860 0.249501 0.317013 -0.037465 -0.041211 -0.017032 2 C 0.249501 4.898766 -0.025973 0.010527 -0.004614 -0.013212 3 C 0.317013 -0.025973 4.896697 0.413285 0.418672 0.404872 4 H -0.037465 0.010527 0.413285 0.562697 -0.020141 -0.021719 5 H -0.041211 -0.004614 0.418672 -0.020141 0.548984 -0.018052 6 H -0.017032 -0.013212 0.404872 -0.021719 -0.018052 0.557521 7 C 0.316330 -0.047141 -0.060165 -0.011445 -0.006346 0.009315 8 H -0.006352 -0.021692 0.008504 0.000021 -0.000066 -0.000383 9 H -0.053719 0.000232 -0.006840 -0.000306 0.003034 0.000057 10 H -0.044936 0.013698 -0.009059 0.002767 0.000235 0.000061 11 C 0.272476 0.004331 -0.030243 -0.006889 0.006400 -0.005951 12 H -0.033227 0.002351 -0.010749 0.002039 0.000261 -0.000140 13 H -0.042458 0.006183 0.001020 0.000110 -0.000332 0.000906 14 H -0.030806 -0.002680 0.006054 0.000347 -0.000315 -0.000174 15 C -0.049186 0.321394 -0.016524 0.000196 -0.000802 -0.000471 16 H 0.003873 -0.026216 0.000500 0.000057 -0.000006 -0.000537 17 H 0.002528 -0.023476 0.001075 0.000005 -0.000068 0.000149 18 H 0.015497 -0.043616 -0.009178 0.000348 0.000066 0.000075 19 O -0.023055 0.040215 -0.008446 0.000207 0.009249 0.000084 20 H 0.001251 -0.003239 0.000186 -0.000026 -0.000791 0.000007 21 H -0.000820 -0.003010 0.000690 -0.000028 -0.000509 -0.000010 22 O -0.071841 0.417262 0.001788 -0.000168 0.000121 -0.000038 23 H 0.011911 -0.034005 -0.000519 0.000030 -0.000027 -0.000010 7 8 9 10 11 12 1 C 0.316330 -0.006352 -0.053719 -0.044936 0.272476 -0.033227 2 C -0.047141 -0.021692 0.000232 0.013698 0.004331 0.002351 3 C -0.060165 0.008504 -0.006840 -0.009059 -0.030243 -0.010749 4 H -0.011445 0.000021 -0.000306 0.002767 -0.006889 0.002039 5 H -0.006346 -0.000066 0.003034 0.000235 0.006400 0.000261 6 H 0.009315 -0.000383 0.000057 0.000061 -0.005951 -0.000140 7 C 4.916660 0.399174 0.412871 0.416409 -0.027796 0.001711 8 H 0.399174 0.553803 -0.020420 -0.020001 -0.006028 0.000013 9 H 0.412871 -0.020420 0.561067 -0.017211 0.005562 -0.000294 10 H 0.416409 -0.020001 -0.017211 0.553750 -0.005673 0.000684 11 C -0.027796 -0.006028 0.005562 -0.005673 4.873282 0.407474 12 H 0.001711 0.000013 -0.000294 0.000684 0.407474 0.550576 13 H 0.005013 0.000254 -0.000359 0.000102 0.398691 -0.016133 14 H -0.012334 0.001962 0.000284 -0.000067 0.415415 -0.019701 15 C 0.003772 -0.000799 0.002392 -0.000026 -0.003518 -0.000758 16 H -0.000163 0.000002 -0.000286 -0.000024 0.001377 -0.000032 17 H -0.000408 -0.000005 -0.000028 0.000017 -0.002500 0.000180 18 H 0.000641 -0.000031 -0.000077 -0.000046 -0.001459 -0.000135 19 O -0.008257 -0.000573 0.019393 0.000516 -0.000272 -0.000004 20 H -0.000684 0.000000 0.000633 0.000012 -0.000004 0.000000 21 H -0.000208 0.000058 0.000093 0.000007 0.000031 -0.000001 22 O -0.000969 0.007686 0.000267 0.000091 -0.001637 0.000344 23 H -0.000510 -0.000265 -0.000158 0.000015 -0.001231 0.000070 13 14 15 16 17 18 1 C -0.042458 -0.030806 -0.049186 0.003873 0.002528 0.015497 2 C 0.006183 -0.002680 0.321394 -0.026216 -0.023476 -0.043616 3 C 0.001020 0.006054 -0.016524 0.000500 0.001075 -0.009178 4 H 0.000110 0.000347 0.000196 0.000057 0.000005 0.000348 5 H -0.000332 -0.000315 -0.000802 -0.000006 -0.000068 0.000066 6 H 0.000906 -0.000174 -0.000471 -0.000537 0.000149 0.000075 7 C 0.005013 -0.012334 0.003772 -0.000163 -0.000408 0.000641 8 H 0.000254 0.001962 -0.000799 0.000002 -0.000005 -0.000031 9 H -0.000359 0.000284 0.002392 -0.000286 -0.000028 -0.000077 10 H 0.000102 -0.000067 -0.000026 -0.000024 0.000017 -0.000046 11 C 0.398691 0.415415 -0.003518 0.001377 -0.002500 -0.001459 12 H -0.016133 -0.019701 -0.000758 -0.000032 0.000180 -0.000135 13 H 0.553190 -0.016703 -0.004297 0.000406 -0.001681 -0.000165 14 H -0.016703 0.535238 0.000284 -0.000039 0.000152 -0.000035 15 C -0.004297 0.000284 4.858818 0.374291 0.401059 0.411889 16 H 0.000406 -0.000039 0.374291 0.489959 -0.009043 -0.009763 17 H -0.001681 0.000152 0.401059 -0.009043 0.512116 -0.016806 18 H -0.000165 -0.000035 0.411889 -0.009763 -0.016806 0.526660 19 O -0.000009 -0.000011 -0.020590 0.019707 0.000552 0.000073 20 H -0.000000 0.000001 0.001519 -0.000889 -0.000023 -0.000007 21 H 0.000003 -0.000001 0.001375 -0.001424 -0.000083 0.000006 22 O -0.000965 0.001219 -0.048810 -0.001659 -0.004150 0.003342 23 H -0.000183 0.000047 -0.007683 0.000364 0.004680 0.000488 19 20 21 22 23 1 C -0.023055 0.001251 -0.000820 -0.071841 0.011911 2 C 0.040215 -0.003239 -0.003010 0.417262 -0.034005 3 C -0.008446 0.000186 0.000690 0.001788 -0.000519 4 H 0.000207 -0.000026 -0.000028 -0.000168 0.000030 5 H 0.009249 -0.000791 -0.000509 0.000121 -0.000027 6 H 0.000084 0.000007 -0.000010 -0.000038 -0.000010 7 C -0.008257 -0.000684 -0.000208 -0.000969 -0.000510 8 H -0.000573 0.000000 0.000058 0.007686 -0.000265 9 H 0.019393 0.000633 0.000093 0.000267 -0.000158 10 H 0.000516 0.000012 0.000007 0.000091 0.000015 11 C -0.000272 -0.000004 0.000031 -0.001637 -0.001231 12 H -0.000004 0.000000 -0.000001 0.000344 0.000070 13 H -0.000009 -0.000000 0.000003 -0.000965 -0.000183 14 H -0.000011 0.000001 -0.000001 0.001219 0.000047 15 C -0.020590 0.001519 0.001375 -0.048810 -0.007683 16 H 0.019707 -0.000889 -0.001424 -0.001659 0.000364 17 H 0.000552 -0.000023 -0.000083 -0.004150 0.004680 18 H 0.000073 -0.000007 0.000006 0.003342 0.000488 19 O 7.769344 0.314443 0.306143 -0.008412 0.000022 20 H 0.314443 0.475924 -0.011235 0.000370 0.000018 21 H 0.306143 -0.011235 0.472677 0.003478 -0.000120 22 O -0.008412 0.000370 0.003478 7.530620 0.321413 23 H 0.000022 0.000018 -0.000120 0.321413 0.435595 Mulliken charges: 1 1 C 0.266869 2 C 0.284413 3 C -0.292662 4 H 0.105551 5 H 0.106258 6 H 0.104682 7 C -0.305469 8 H 0.105141 9 H 0.093812 10 H 0.108679 11 C -0.291841 12 H 0.115472 13 H 0.117409 14 H 0.121862 15 C -0.223526 16 H 0.159545 17 H 0.135758 18 H 0.122233 19 O -0.410316 20 H 0.222535 21 H 0.232887 22 O -0.149352 23 H 0.270059 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266869 2 C 0.284413 3 C 0.023830 7 C 0.002164 11 C 0.062902 15 C 0.194010 19 O 0.045106 22 O 0.120707 APT charges: 1 1 C 0.244238 2 C 0.037699 3 C -1.016807 4 H 0.432934 5 H 0.285896 6 H 0.331209 7 C -1.055134 8 H 0.351207 9 H 0.264637 10 H 0.444787 11 C -1.083411 12 H 0.419573 13 H 0.298977 14 H 0.429194 15 C -0.977283 16 H 0.370994 17 H 0.521285 18 H 0.313951 19 O -1.135032 20 H 0.679944 21 H 0.490248 22 O -0.378072 23 H 0.728965 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.244238 2 C 0.037699 3 C 0.033233 7 C 0.005497 11 C 0.064333 15 C 0.228947 19 O 0.035160 22 O 0.350893 Electronic spatial extent (au): = 1117.2339 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9243 Y= -4.4710 Z= -1.1589 Tot= 4.7104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5365 YY= -33.4803 ZZ= -44.1011 XY= -0.2386 XZ= 3.2439 YZ= 3.7214 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8361 YY= 3.8924 ZZ= -6.7285 XY= -0.2386 XZ= 3.2439 YZ= 3.7214 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6457 YYY= -23.3781 ZZZ= 11.3047 XYY= 3.2973 XXY= 6.2338 XXZ= -4.1955 XZZ= -1.5715 YZZ= -6.0043 YYZ= -5.7905 XYZ= -5.3561 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.9094 YYYY= -401.6819 ZZZZ= -323.1638 XXXY= -49.0843 XXXZ= 17.8607 YYYX= -40.0746 YYYZ= 39.3266 ZZZX= 1.9602 ZZZY= 17.2278 XXYY= -170.9102 XXZZ= -133.4672 YYZZ= -114.3510 XXYZ= 17.3117 YYXZ= 5.0378 ZZXY= -6.7688 N-N= 4.352163008668D+02 E-N=-1.763322659419D+03 KE= 3.860960990628D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.357 4.727 115.533 1.214 3.034 113.326 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15636 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429874 -0.000127988 -0.000063954 2 6 0.000037624 -0.000149846 -0.000040710 3 6 0.000125826 -0.000350849 -0.000012750 4 1 -0.000259835 -0.000219342 0.000037188 5 1 0.000125729 -0.000804733 0.000041903 6 1 0.000404095 -0.000277029 -0.000100794 7 6 0.000279522 -0.000247528 -0.000103153 8 1 0.000502148 -0.000231829 -0.000052316 9 1 0.000251110 -0.000495168 -0.000236844 10 1 0.000078774 -0.000166338 -0.000088516 11 6 0.000499075 0.000808639 0.000189602 12 1 -0.000129965 0.001831137 -0.000480937 13 1 0.001101366 0.001293866 0.000920294 14 1 0.000341809 0.000449716 -0.000051368 15 6 -0.000382927 -0.000184349 -0.000034503 16 1 -0.000461568 0.000400557 -0.000031948 17 1 -0.000971194 -0.000399365 -0.000162766 18 1 -0.000096988 -0.000520385 -0.000044033 19 8 -0.000195457 -0.000679648 -0.000429371 20 1 0.001486243 -0.000040791 0.000581072 21 1 -0.000851237 0.000226334 -0.000121546 22 8 -0.000502070 -0.000243007 0.000052674 23 1 -0.001811955 0.000127945 0.000232776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001831137 RMS 0.000545356 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 25 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 2.49890 # OF POINTS ALONG THE PATH = 25 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.426072 0.569962 -0.094499 2 6 0 0.100042 -0.867724 -0.188352 3 6 0 0.029259 1.213785 1.237743 4 1 0 0.433249 2.224911 1.253299 5 1 0 -1.053819 1.275721 1.324434 6 1 0 0.422895 0.690357 2.105194 7 6 0 -0.123901 1.405743 -1.253171 8 1 0 0.108645 0.974516 -2.223140 9 1 0 -1.204120 1.505443 -1.161182 10 1 0 0.320178 2.398559 -1.204033 11 6 0 2.004449 0.420094 -0.204555 12 1 0 2.471641 1.028504 0.563714 13 1 0 2.357644 -0.602344 -0.062404 14 1 0 2.318683 0.733991 -1.195164 15 6 0 0.128144 -1.792009 0.958889 16 1 0 -0.913805 -1.999638 1.217817 17 1 0 0.610970 -2.731540 0.691004 18 1 0 0.614967 -1.353367 1.821447 19 8 0 -2.648663 -0.576596 -0.048780 20 1 0 -3.378261 0.012655 0.170129 21 1 0 -2.850455 -0.893077 -0.935173 22 8 0 -0.067224 -1.333338 -1.370458 23 1 0 -0.106590 -2.304609 -1.402761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477175 0.000000 3 C 1.531939 2.524171 0.000000 4 H 2.134353 3.428378 1.088956 0.000000 5 H 2.168305 2.866056 1.088307 1.765615 0.000000 6 H 2.202987 2.791452 1.086920 1.755189 1.770006 7 C 1.530856 2.520445 2.502990 2.695152 2.743301 8 H 2.189872 2.744865 3.470053 3.708704 3.745308 9 H 2.161125 2.877352 2.713140 3.004717 2.500729 10 H 2.141505 3.427633 2.729577 2.466053 3.088977 11 C 1.589292 2.299023 2.571292 2.802030 3.524615 12 H 2.197238 3.128220 2.540447 2.462104 3.615063 13 H 2.259713 2.276633 3.226466 3.664388 4.133828 14 H 2.195528 2.915738 3.375011 3.431132 4.244481 15 C 2.603324 1.473518 3.020320 4.039234 3.307813 16 H 3.181240 2.070369 3.349008 4.434256 3.280083 17 H 3.398694 2.123234 4.025283 4.991409 4.385305 18 H 2.721346 2.130796 2.697042 3.627656 3.153407 19 O 3.281872 2.767601 3.468699 4.363717 2.803626 20 H 3.854033 3.605852 3.767454 4.538165 2.886310 21 H 3.685492 3.043652 4.177701 5.029311 3.610736 22 O 2.343921 1.281463 3.646897 4.449237 3.878531 23 H 3.202880 1.892650 4.401115 5.278506 4.599304 6 7 8 9 10 6 H 0.000000 7 C 3.476978 0.000000 8 H 4.349020 1.086681 0.000000 9 H 3.739084 1.088703 1.770026 0.000000 10 H 3.725518 1.088717 1.763866 1.767194 0.000000 11 C 2.812347 2.569236 2.824207 3.519664 2.783892 12 H 2.586090 3.190645 3.654206 4.088270 3.103349 13 H 3.180065 3.407111 3.494748 4.282083 3.802631 14 H 3.806346 2.533936 2.449256 3.606443 2.600940 15 C 2.750097 3.896454 4.216557 4.140388 4.719742 16 H 3.132136 4.280928 4.661672 4.246117 5.170319 17 H 3.707383 4.630006 4.741246 4.967611 5.476645 18 H 2.072248 4.196652 4.694048 4.514194 4.828807 19 O 3.959702 3.428505 3.838820 2.767495 4.358918 20 H 4.318859 3.815408 4.337215 2.954267 4.610782 21 H 4.739822 3.580474 3.728678 2.917944 4.578216 22 O 4.051631 2.742177 2.466615 3.065127 3.755640 23 H 4.642836 3.713406 3.387036 3.972333 4.726670 11 12 13 14 15 11 C 0.000000 12 H 1.085664 0.000000 13 H 1.091023 1.750624 0.000000 14 H 1.085624 1.789912 1.752271 0.000000 15 C 3.125303 3.688283 2.725622 3.977321 0.000000 16 H 4.049006 4.588979 3.780711 4.872800 1.093531 17 H 3.560422 4.197169 2.855166 4.299281 1.089771 18 H 3.029936 3.271458 2.673922 4.044707 1.083240 19 O 4.761209 5.400833 5.006392 5.263683 3.194258 20 H 5.411097 5.950480 5.773466 5.902502 4.021671 21 H 5.082157 5.853532 5.288719 5.425397 3.642472 22 O 2.953927 3.970535 2.850499 3.161824 2.382101 23 H 3.649136 4.650154 3.281267 3.893345 2.428013 16 17 18 19 20 16 H 0.000000 17 H 1.771483 0.000000 18 H 1.766119 1.782493 0.000000 19 O 2.576635 3.976968 3.840886 0.000000 20 H 3.349705 4.869896 4.531969 0.963043 0.000000 21 H 3.100074 4.243331 4.451963 0.962587 1.523359 22 O 2.803537 2.581577 3.264053 2.997218 3.892052 23 H 2.758991 2.254110 3.438171 3.358784 4.306684 21 22 23 21 H 0.000000 22 O 2.851259 0.000000 23 H 3.120874 0.972605 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0573794 1.5461600 1.3766850 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1999673525 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.1655587062 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15637 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.90D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000540 -0.002298 -0.000690 Rot= 1.000000 -0.000070 0.000123 -0.000277 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1535. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 695 254. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1535. Iteration 1 A^-1*A deviation from orthogonality is 1.89D-15 for 1319 583. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.143313987 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28817374D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26164 -19.14937 -10.36171 -10.24053 -10.21828 Alpha occ. eigenvalues -- -10.20273 -10.18495 -10.18126 -1.18472 -1.03415 Alpha occ. eigenvalues -- -0.88431 -0.80357 -0.73362 -0.72395 -0.70587 Alpha occ. eigenvalues -- -0.62319 -0.56463 -0.55468 -0.52701 -0.52350 Alpha occ. eigenvalues -- -0.47497 -0.46711 -0.44583 -0.44167 -0.43894 Alpha occ. eigenvalues -- -0.41973 -0.41566 -0.40715 -0.39293 -0.38365 Alpha occ. eigenvalues -- -0.36812 -0.36439 -0.33954 Alpha virt. eigenvalues -- -0.10910 -0.00656 0.02380 0.03919 0.05657 Alpha virt. eigenvalues -- 0.06523 0.07430 0.08165 0.08823 0.09470 Alpha virt. eigenvalues -- 0.09923 0.10516 0.11017 0.12542 0.12743 Alpha virt. eigenvalues -- 0.13457 0.14607 0.15001 0.16310 0.17323 Alpha virt. eigenvalues -- 0.18657 0.19974 0.21530 0.22453 0.22830 Alpha virt. eigenvalues -- 0.24566 0.25308 0.26924 0.27575 0.28797 Alpha virt. eigenvalues -- 0.30353 0.31299 0.31612 0.33638 0.35280 Alpha virt. eigenvalues -- 0.35908 0.37875 0.38033 0.38464 0.38905 Alpha virt. eigenvalues -- 0.39458 0.40039 0.41139 0.41383 0.42380 Alpha virt. eigenvalues -- 0.43187 0.43629 0.44321 0.45003 0.45660 Alpha virt. eigenvalues -- 0.46335 0.46572 0.47608 0.49407 0.49492 Alpha virt. eigenvalues -- 0.50759 0.51035 0.52131 0.53116 0.54020 Alpha virt. eigenvalues -- 0.54350 0.56709 0.58017 0.59974 0.60361 Alpha virt. eigenvalues -- 0.63034 0.63574 0.65223 0.68844 0.70515 Alpha virt. eigenvalues -- 0.72103 0.74556 0.75559 0.78588 0.79363 Alpha virt. eigenvalues -- 0.80010 0.81129 0.81853 0.83552 0.84507 Alpha virt. eigenvalues -- 0.85554 0.88357 0.89305 0.90104 0.90690 Alpha virt. eigenvalues -- 0.91406 0.92828 0.93707 0.95207 0.96653 Alpha virt. eigenvalues -- 0.97392 0.97627 0.98443 1.01338 1.02440 Alpha virt. eigenvalues -- 1.03242 1.05005 1.05284 1.07354 1.07545 Alpha virt. eigenvalues -- 1.08296 1.10433 1.11134 1.14632 1.15204 Alpha virt. eigenvalues -- 1.17149 1.18154 1.19512 1.20003 1.20770 Alpha virt. eigenvalues -- 1.22776 1.23750 1.24471 1.25110 1.26539 Alpha virt. eigenvalues -- 1.27046 1.29552 1.30394 1.31545 1.32812 Alpha virt. eigenvalues -- 1.33474 1.34670 1.38608 1.39504 1.40241 Alpha virt. eigenvalues -- 1.42277 1.42571 1.42920 1.45968 1.46673 Alpha virt. eigenvalues -- 1.47261 1.47775 1.49692 1.51845 1.52270 Alpha virt. eigenvalues -- 1.53724 1.54327 1.54985 1.56509 1.57193 Alpha virt. eigenvalues -- 1.59426 1.60688 1.61586 1.61891 1.65049 Alpha virt. eigenvalues -- 1.66276 1.67237 1.69675 1.70394 1.74248 Alpha virt. eigenvalues -- 1.76417 1.77832 1.78289 1.80907 1.85441 Alpha virt. eigenvalues -- 1.89639 1.90785 1.91586 1.93629 1.96390 Alpha virt. eigenvalues -- 1.96942 2.00809 2.02005 2.04261 2.06069 Alpha virt. eigenvalues -- 2.08289 2.13961 2.16888 2.18842 2.20414 Alpha virt. eigenvalues -- 2.23089 2.25225 2.28461 2.32340 2.36750 Alpha virt. eigenvalues -- 2.38977 2.42410 2.44778 2.46680 2.48639 Alpha virt. eigenvalues -- 2.50291 2.50669 2.51967 2.54828 2.56834 Alpha virt. eigenvalues -- 2.57562 2.59425 2.59889 2.62038 2.64398 Alpha virt. eigenvalues -- 2.65364 2.67136 2.68938 2.72247 2.73344 Alpha virt. eigenvalues -- 2.74025 2.75126 2.77583 2.78471 2.79216 Alpha virt. eigenvalues -- 2.81067 2.82402 2.84261 2.85461 2.87421 Alpha virt. eigenvalues -- 2.88756 2.89670 2.91611 2.92956 2.93836 Alpha virt. eigenvalues -- 2.94948 2.96334 2.97333 2.98180 3.00635 Alpha virt. eigenvalues -- 3.01978 3.02633 3.03671 3.05801 3.06481 Alpha virt. eigenvalues -- 3.07166 3.08262 3.10271 3.12222 3.14231 Alpha virt. eigenvalues -- 3.16147 3.17161 3.17853 3.19668 3.20455 Alpha virt. eigenvalues -- 3.21265 3.21941 3.25430 3.25753 3.27173 Alpha virt. eigenvalues -- 3.27518 3.28438 3.29101 3.30447 3.31085 Alpha virt. eigenvalues -- 3.32609 3.34461 3.34846 3.36050 3.36524 Alpha virt. eigenvalues -- 3.37519 3.38250 3.40795 3.41177 3.41631 Alpha virt. eigenvalues -- 3.43627 3.45224 3.47280 3.48051 3.48827 Alpha virt. eigenvalues -- 3.50073 3.50809 3.52515 3.54150 3.55439 Alpha virt. eigenvalues -- 3.56650 3.57556 3.60263 3.61006 3.62053 Alpha virt. eigenvalues -- 3.63338 3.63934 3.65413 3.66508 3.67544 Alpha virt. eigenvalues -- 3.68237 3.71263 3.72427 3.73197 3.74646 Alpha virt. eigenvalues -- 3.75995 3.77289 3.79385 3.81248 3.82260 Alpha virt. eigenvalues -- 3.84846 3.85516 3.87679 3.88979 3.89331 Alpha virt. eigenvalues -- 3.91754 3.93687 3.94453 3.95208 3.97447 Alpha virt. eigenvalues -- 3.98026 3.98936 4.00369 4.01286 4.03178 Alpha virt. eigenvalues -- 4.04810 4.06169 4.06529 4.08269 4.08530 Alpha virt. eigenvalues -- 4.09557 4.09809 4.10828 4.11548 4.12320 Alpha virt. eigenvalues -- 4.12976 4.14580 4.15342 4.16072 4.16972 Alpha virt. eigenvalues -- 4.17614 4.19175 4.19713 4.20894 4.23165 Alpha virt. eigenvalues -- 4.23655 4.24713 4.27049 4.29620 4.31726 Alpha virt. eigenvalues -- 4.33339 4.35262 4.37190 4.39004 4.40697 Alpha virt. eigenvalues -- 4.44086 4.48236 4.50812 4.51120 4.54062 Alpha virt. eigenvalues -- 4.54336 4.56261 4.56837 4.58469 4.62302 Alpha virt. eigenvalues -- 4.63976 4.64215 4.65562 4.67025 4.67505 Alpha virt. eigenvalues -- 4.70175 4.70584 4.71084 4.72370 4.72968 Alpha virt. eigenvalues -- 4.76025 4.77195 4.81154 4.82455 4.82815 Alpha virt. eigenvalues -- 4.84132 4.86983 4.90046 4.93340 4.97468 Alpha virt. eigenvalues -- 5.04092 5.07879 5.10131 5.11827 5.13631 Alpha virt. eigenvalues -- 5.15613 5.16937 5.18810 5.21004 5.22311 Alpha virt. eigenvalues -- 5.23021 5.23673 5.25532 5.27344 5.30655 Alpha virt. eigenvalues -- 5.31347 5.32383 5.34231 5.35915 5.38458 Alpha virt. eigenvalues -- 5.39408 5.41101 5.42099 5.43578 5.45596 Alpha virt. eigenvalues -- 5.46763 5.48557 5.49051 5.55073 5.56952 Alpha virt. eigenvalues -- 5.58493 5.61098 5.62724 5.64200 5.64750 Alpha virt. eigenvalues -- 5.68407 5.69543 5.70800 5.73406 5.75436 Alpha virt. eigenvalues -- 5.90528 5.98204 6.10010 6.12433 6.38458 Alpha virt. eigenvalues -- 6.39436 6.41717 6.51920 6.53334 6.55816 Alpha virt. eigenvalues -- 6.60657 6.71293 6.75592 6.78393 6.80488 Alpha virt. eigenvalues -- 6.88868 7.02271 7.36832 7.37649 7.39121 Alpha virt. eigenvalues -- 7.44156 7.66763 22.85339 23.09206 23.55230 Alpha virt. eigenvalues -- 23.65562 23.70693 23.78822 43.72538 44.09147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.988856 0.253039 0.316723 -0.037358 -0.041034 -0.017175 2 C 0.253039 4.896526 -0.025708 0.010585 -0.004564 -0.013348 3 C 0.316723 -0.025708 4.897106 0.412999 0.418698 0.405203 4 H -0.037358 0.010585 0.412999 0.562959 -0.020069 -0.021742 5 H -0.041034 -0.004564 0.418698 -0.020069 0.548791 -0.018048 6 H -0.017175 -0.013348 0.405203 -0.021742 -0.018048 0.557209 7 C 0.316863 -0.047776 -0.059536 -0.011336 -0.006428 0.009288 8 H -0.006476 -0.021717 0.008472 0.000022 -0.000069 -0.000383 9 H -0.052841 -0.000236 -0.006889 -0.000301 0.003037 0.000054 10 H -0.044927 0.013707 -0.008996 0.002761 0.000251 0.000060 11 C 0.272900 0.004595 -0.030494 -0.007054 0.006444 -0.005911 12 H -0.033521 0.002305 -0.010853 0.002122 0.000271 -0.000188 13 H -0.041801 0.005911 0.000901 0.000113 -0.000330 0.000931 14 H -0.030966 -0.002724 0.006158 0.000338 -0.000319 -0.000174 15 C -0.048592 0.320002 -0.016758 0.000192 -0.000877 -0.000376 16 H 0.003611 -0.025484 0.000514 0.000058 -0.000024 -0.000550 17 H 0.002584 -0.023764 0.001072 0.000004 -0.000068 0.000151 18 H 0.015318 -0.043307 -0.009131 0.000346 0.000065 0.000030 19 O -0.021635 0.038962 -0.008356 0.000205 0.009082 0.000087 20 H 0.001197 -0.003156 0.000170 -0.000027 -0.000777 0.000007 21 H -0.000820 -0.002959 0.000669 -0.000028 -0.000494 -0.000009 22 O -0.072040 0.417875 0.001844 -0.000168 0.000126 -0.000040 23 H 0.011950 -0.034289 -0.000528 0.000030 -0.000027 -0.000011 7 8 9 10 11 12 1 C 0.316863 -0.006476 -0.052841 -0.044927 0.272900 -0.033521 2 C -0.047776 -0.021717 -0.000236 0.013707 0.004595 0.002305 3 C -0.059536 0.008472 -0.006889 -0.008996 -0.030494 -0.010853 4 H -0.011336 0.000022 -0.000301 0.002761 -0.007054 0.002122 5 H -0.006428 -0.000069 0.003037 0.000251 0.006444 0.000271 6 H 0.009288 -0.000383 0.000054 0.000060 -0.005911 -0.000188 7 C 4.916906 0.399304 0.412591 0.416351 -0.028237 0.001581 8 H 0.399304 0.554015 -0.020402 -0.020016 -0.006081 0.000020 9 H 0.412591 -0.020402 0.560896 -0.017123 0.005630 -0.000297 10 H 0.416351 -0.020016 -0.017123 0.553713 -0.005693 0.000700 11 C -0.028237 -0.006081 0.005630 -0.005693 4.872910 0.407891 12 H 0.001581 0.000020 -0.000297 0.000700 0.407891 0.551466 13 H 0.005132 0.000245 -0.000359 0.000101 0.398554 -0.016139 14 H -0.012427 0.002004 0.000285 -0.000105 0.415658 -0.019998 15 C 0.003730 -0.000811 0.002430 -0.000023 -0.003461 -0.000714 16 H -0.000154 0.000002 -0.000290 -0.000024 0.001333 -0.000029 17 H -0.000404 -0.000005 -0.000027 0.000017 -0.002375 0.000168 18 H 0.000637 -0.000031 -0.000077 -0.000046 -0.001523 -0.000118 19 O -0.008363 -0.000558 0.019291 0.000515 -0.000260 -0.000004 20 H -0.000705 -0.000001 0.000648 0.000012 -0.000003 0.000000 21 H -0.000230 0.000056 0.000135 0.000007 0.000027 -0.000001 22 O -0.001017 0.007629 0.000269 0.000095 -0.001155 0.000315 23 H -0.000516 -0.000266 -0.000160 0.000015 -0.001165 0.000067 13 14 15 16 17 18 1 C -0.041801 -0.030966 -0.048592 0.003611 0.002584 0.015318 2 C 0.005911 -0.002724 0.320002 -0.025484 -0.023764 -0.043307 3 C 0.000901 0.006158 -0.016758 0.000514 0.001072 -0.009131 4 H 0.000113 0.000338 0.000192 0.000058 0.000004 0.000346 5 H -0.000330 -0.000319 -0.000877 -0.000024 -0.000068 0.000065 6 H 0.000931 -0.000174 -0.000376 -0.000550 0.000151 0.000030 7 C 0.005132 -0.012427 0.003730 -0.000154 -0.000404 0.000637 8 H 0.000245 0.002004 -0.000811 0.000002 -0.000005 -0.000031 9 H -0.000359 0.000285 0.002430 -0.000290 -0.000027 -0.000077 10 H 0.000101 -0.000105 -0.000023 -0.000024 0.000017 -0.000046 11 C 0.398554 0.415658 -0.003461 0.001333 -0.002375 -0.001523 12 H -0.016139 -0.019998 -0.000714 -0.000029 0.000168 -0.000118 13 H 0.552656 -0.016775 -0.004062 0.000378 -0.001595 -0.000116 14 H -0.016775 0.536164 0.000265 -0.000037 0.000147 -0.000037 15 C -0.004062 0.000265 4.860232 0.373733 0.401245 0.411712 16 H 0.000378 -0.000037 0.373733 0.489607 -0.009038 -0.009708 17 H -0.001595 0.000147 0.401245 -0.009038 0.511859 -0.016814 18 H -0.000116 -0.000037 0.411712 -0.009708 -0.016814 0.526662 19 O -0.000008 -0.000012 -0.020996 0.019874 0.000549 0.000095 20 H -0.000000 0.000001 0.001551 -0.000916 -0.000023 -0.000007 21 H 0.000002 -0.000000 0.001454 -0.001430 -0.000082 0.000003 22 O -0.000855 0.001150 -0.048811 -0.001747 -0.004107 0.003345 23 H -0.000167 0.000039 -0.007641 0.000386 0.004655 0.000493 19 20 21 22 23 1 C -0.021635 0.001197 -0.000820 -0.072040 0.011950 2 C 0.038962 -0.003156 -0.002959 0.417875 -0.034289 3 C -0.008356 0.000170 0.000669 0.001844 -0.000528 4 H 0.000205 -0.000027 -0.000028 -0.000168 0.000030 5 H 0.009082 -0.000777 -0.000494 0.000126 -0.000027 6 H 0.000087 0.000007 -0.000009 -0.000040 -0.000011 7 C -0.008363 -0.000705 -0.000230 -0.001017 -0.000516 8 H -0.000558 -0.000001 0.000056 0.007629 -0.000266 9 H 0.019291 0.000648 0.000135 0.000269 -0.000160 10 H 0.000515 0.000012 0.000007 0.000095 0.000015 11 C -0.000260 -0.000003 0.000027 -0.001155 -0.001165 12 H -0.000004 0.000000 -0.000001 0.000315 0.000067 13 H -0.000008 -0.000000 0.000002 -0.000855 -0.000167 14 H -0.000012 0.000001 -0.000000 0.001150 0.000039 15 C -0.020996 0.001551 0.001454 -0.048811 -0.007641 16 H 0.019874 -0.000916 -0.001430 -0.001747 0.000386 17 H 0.000549 -0.000023 -0.000082 -0.004107 0.004655 18 H 0.000095 -0.000007 0.000003 0.003345 0.000493 19 O 7.769911 0.314536 0.306615 -0.008489 0.000042 20 H 0.314536 0.475258 -0.011335 0.000384 0.000018 21 H 0.306615 -0.011335 0.471934 0.003369 -0.000131 22 O -0.008489 0.000384 0.003369 7.528587 0.321566 23 H 0.000042 0.000018 -0.000131 0.321566 0.435708 Mulliken charges: 1 1 C 0.266146 2 C 0.285525 3 C -0.293282 4 H 0.105348 5 H 0.106364 6 H 0.104936 7 C -0.305253 8 H 0.105049 9 H 0.093736 10 H 0.108649 11 C -0.292529 12 H 0.114954 13 H 0.117286 14 H 0.121364 15 C -0.223425 16 H 0.159935 17 H 0.135851 18 H 0.122207 19 O -0.411083 20 H 0.223169 21 H 0.233248 22 O -0.148127 23 H 0.269932 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266146 2 C 0.285525 3 C 0.023366 7 C 0.002181 11 C 0.061075 15 C 0.194568 19 O 0.045333 22 O 0.121805 Electronic spatial extent (au): = 1117.8677 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9835 Y= -4.4540 Z= -1.1442 Tot= 4.7026 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6078 YY= -33.4956 ZZ= -44.0887 XY= -0.1907 XZ= 3.2715 YZ= 3.7198 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7896 YY= 3.9017 ZZ= -6.6913 XY= -0.1907 XZ= 3.2715 YZ= 3.7198 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.4885 YYY= -23.2451 ZZZ= 11.3477 XYY= 3.1056 XXY= 6.4406 XXZ= -4.1810 XZZ= -1.8188 YZZ= -5.9745 YYZ= -5.7381 XYZ= -5.5098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -369.1914 YYYY= -401.6995 ZZZZ= -323.2144 XXXY= -50.7565 XXXZ= 17.9033 YYYX= -40.9498 YYYZ= 39.4418 ZZZX= 1.9908 ZZZY= 17.2869 XXYY= -171.2330 XXZZ= -133.2412 YYZZ= -114.4430 XXYZ= 17.4800 YYXZ= 5.3916 ZZXY= -7.0071 N-N= 4.351655587062D+02 E-N=-1.763220150517D+03 KE= 3.860968668002D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.198 4.767 115.481 1.256 3.023 113.425 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15637 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000375666 -0.000112037 -0.000057966 2 6 0.000035853 -0.000120666 -0.000042483 3 6 0.000103600 -0.000327529 -0.000007579 4 1 -0.000280584 -0.000188468 0.000034761 5 1 0.000096639 -0.000770395 0.000062736 6 1 0.000383470 -0.000245851 -0.000086856 7 6 0.000248369 -0.000218621 -0.000091678 8 1 0.000472559 -0.000196599 -0.000047080 9 1 0.000218577 -0.000460582 -0.000233523 10 1 0.000048894 -0.000135983 -0.000069708 11 6 0.000400410 0.000717972 0.000131095 12 1 -0.000110878 0.001708538 -0.000461973 13 1 0.000961199 0.001116113 0.000943201 14 1 0.000292982 0.000265025 -0.000078739 15 6 -0.000331651 -0.000141469 -0.000051027 16 1 -0.000426626 0.000425752 -0.000014777 17 1 -0.000912688 -0.000385029 -0.000152893 18 1 -0.000049440 -0.000470492 -0.000058742 19 8 -0.000043356 -0.000652234 -0.000300761 20 1 0.001253797 0.000041608 0.000589846 21 1 -0.000812139 0.000208860 -0.000200091 22 8 -0.000411543 -0.000140056 0.000029026 23 1 -0.001513111 0.000082142 0.000165211 ------------------------------------------------------------------- Cartesian Forces: Max 0.001708538 RMS 0.000488054 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 26 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 2.59883 # OF POINTS ALONG THE PATH = 26 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430886 0.568494 -0.095289 2 6 0 0.100381 -0.869084 -0.188933 3 6 0 0.030550 1.209402 1.237648 4 1 0 0.429280 2.222575 1.253769 5 1 0 -1.052745 1.265333 1.325439 6 1 0 0.428060 0.687147 2.104098 7 6 0 -0.120699 1.402937 -1.254329 8 1 0 0.114955 0.972065 -2.223766 9 1 0 -1.201353 1.499360 -1.164353 10 1 0 0.320671 2.396915 -1.204843 11 6 0 2.009011 0.429408 -0.203366 12 1 0 2.470488 1.051564 0.557765 13 1 0 2.370142 -0.588463 -0.049164 14 1 0 2.322398 0.736460 -1.196545 15 6 0 0.123875 -1.793683 0.958026 16 1 0 -0.919531 -1.993641 1.217734 17 1 0 0.598837 -2.736885 0.688912 18 1 0 0.614663 -1.359464 1.820567 19 8 0 -2.646905 -0.585993 -0.051582 20 1 0 -3.363736 0.014734 0.178712 21 1 0 -2.861518 -0.890672 -0.939329 22 8 0 -0.072116 -1.333860 -1.370174 23 1 0 -0.125596 -2.304650 -1.400997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478050 0.000000 3 C 1.532238 2.521927 0.000000 4 H 2.134466 3.427523 1.088928 0.000000 5 H 2.169150 2.859853 1.088284 1.765742 0.000000 6 H 2.202587 2.790559 1.086969 1.755164 1.770139 7 C 1.530985 2.519131 2.504054 2.695337 2.746425 8 H 2.189314 2.744191 3.470568 3.708885 3.747851 9 H 2.161854 2.873235 2.715008 3.004882 2.505178 10 H 2.141584 3.427440 2.731322 2.467178 3.093392 11 C 1.587925 2.308497 2.568895 2.798971 3.522835 12 H 2.195408 3.140677 2.537804 2.454021 3.612228 13 H 2.258626 2.291310 3.218990 3.656025 4.128226 14 H 2.195176 2.920687 3.376616 3.434599 4.246375 15 C 2.604536 1.473414 3.017519 4.038696 3.298031 16 H 3.179967 2.069676 3.341038 4.426857 3.263473 17 H 3.401281 2.123147 4.024580 4.994403 4.376145 18 H 2.724206 2.131443 2.698158 3.631340 3.148803 19 O 3.287483 2.765246 3.471934 4.365193 2.804451 20 H 3.844591 3.593939 3.750967 4.518548 2.866995 21 H 3.698850 3.055553 4.184925 5.033024 3.612367 22 O 2.344630 1.281055 3.644099 4.448000 3.870887 23 H 3.204606 1.892357 4.397203 5.277446 4.586702 6 7 8 9 10 6 H 0.000000 7 C 3.477431 0.000000 8 H 4.348520 1.086734 0.000000 9 H 3.741317 1.088672 1.770046 0.000000 10 H 3.726115 1.088691 1.763724 1.767428 0.000000 11 C 2.808955 2.566700 2.822046 3.517774 2.779305 12 H 2.587558 3.181415 3.645789 4.080273 3.088442 13 H 3.167871 3.409162 3.500002 4.284651 3.801107 14 H 3.805942 2.533033 2.446119 3.605534 2.600787 15 C 2.749641 3.895216 4.215832 4.135801 4.719941 16 H 3.128620 4.276209 4.659344 4.237312 5.165652 17 H 3.708896 4.629476 4.740690 4.961960 5.479014 18 H 2.074567 4.198405 4.694930 4.514481 4.832176 19 O 3.965256 3.432806 3.843670 2.770664 4.362827 20 H 4.305458 3.807624 4.334705 2.946835 4.600420 21 H 4.751135 3.587750 3.738844 2.918738 4.583126 22 O 4.050335 2.739678 2.465949 3.056906 3.755036 23 H 4.641452 3.710489 3.386985 3.960271 4.726768 11 12 13 14 15 11 C 0.000000 12 H 1.085984 0.000000 13 H 1.090988 1.751606 0.000000 14 H 1.085770 1.788526 1.753335 0.000000 15 C 3.137627 3.709748 2.740931 3.984633 0.000000 16 H 4.057961 4.604461 3.794932 4.877735 1.093676 17 H 3.579129 4.227603 2.880625 4.311582 1.089790 18 H 3.039831 3.294209 2.678067 4.051200 1.083234 19 O 4.767770 5.407459 5.017049 5.268187 3.186698 20 H 5.402254 5.937749 5.770020 5.894433 4.005138 21 H 5.099638 5.868889 5.315448 5.439366 3.650747 22 O 2.966757 3.983972 2.874945 3.170184 2.381252 23 H 3.669596 4.673390 3.316844 3.909325 2.426584 16 17 18 19 20 16 H 0.000000 17 H 1.771300 0.000000 18 H 1.766165 1.782746 0.000000 19 O 2.564460 3.963522 3.839405 0.000000 20 H 3.329755 4.851153 4.517938 0.963200 0.000000 21 H 3.104959 4.246613 4.463253 0.962799 1.523810 22 O 2.801908 2.580405 3.263916 2.987897 3.879757 23 H 2.754053 2.253741 3.437998 3.336420 4.284924 21 22 23 21 H 0.000000 22 O 2.857062 0.000000 23 H 3.114119 0.972750 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0647164 1.5410926 1.3757753 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1524468820 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.1180429705 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.90D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000589 -0.002232 -0.000734 Rot= 1.000000 -0.000090 0.000126 -0.000287 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1453 693. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1524 858. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.143697357 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29262507D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26191 -19.14953 -10.36172 -10.24029 -10.21823 Alpha occ. eigenvalues -- -10.20221 -10.18497 -10.18119 -1.18496 -1.03421 Alpha occ. eigenvalues -- -0.88395 -0.80361 -0.73350 -0.72360 -0.70593 Alpha occ. eigenvalues -- -0.62308 -0.56469 -0.55463 -0.52687 -0.52372 Alpha occ. eigenvalues -- -0.47470 -0.46686 -0.44590 -0.44183 -0.43886 Alpha occ. eigenvalues -- -0.41974 -0.41555 -0.40715 -0.39274 -0.38336 Alpha occ. eigenvalues -- -0.36793 -0.36453 -0.33968 Alpha virt. eigenvalues -- -0.10952 -0.00661 0.02381 0.03909 0.05664 Alpha virt. eigenvalues -- 0.06545 0.07433 0.08166 0.08826 0.09497 Alpha virt. eigenvalues -- 0.09931 0.10498 0.11008 0.12515 0.12814 Alpha virt. eigenvalues -- 0.13481 0.14585 0.15005 0.16358 0.17316 Alpha virt. eigenvalues -- 0.18659 0.19949 0.21553 0.22436 0.22862 Alpha virt. eigenvalues -- 0.24596 0.25336 0.26968 0.27582 0.28745 Alpha virt. eigenvalues -- 0.30372 0.31323 0.31568 0.33601 0.35324 Alpha virt. eigenvalues -- 0.35957 0.37842 0.38101 0.38429 0.38932 Alpha virt. eigenvalues -- 0.39393 0.39950 0.41142 0.41330 0.42394 Alpha virt. eigenvalues -- 0.43192 0.43661 0.44330 0.44980 0.45643 Alpha virt. eigenvalues -- 0.46330 0.46552 0.47618 0.49424 0.49495 Alpha virt. eigenvalues -- 0.50729 0.51033 0.52114 0.53230 0.54040 Alpha virt. eigenvalues -- 0.54322 0.56759 0.57970 0.59940 0.60290 Alpha virt. eigenvalues -- 0.63003 0.63527 0.65251 0.68831 0.70492 Alpha virt. eigenvalues -- 0.72215 0.74674 0.75701 0.78510 0.79359 Alpha virt. eigenvalues -- 0.80063 0.81168 0.81744 0.83493 0.84440 Alpha virt. eigenvalues -- 0.85487 0.88380 0.89168 0.90071 0.90678 Alpha virt. eigenvalues -- 0.91266 0.92791 0.93711 0.95238 0.96811 Alpha virt. eigenvalues -- 0.97319 0.97641 0.98430 1.01321 1.02503 Alpha virt. eigenvalues -- 1.03257 1.05007 1.05482 1.07376 1.07515 Alpha virt. eigenvalues -- 1.08280 1.10559 1.11064 1.14673 1.15179 Alpha virt. eigenvalues -- 1.17092 1.18165 1.19405 1.20006 1.20820 Alpha virt. eigenvalues -- 1.22798 1.23663 1.24463 1.25130 1.26402 Alpha virt. eigenvalues -- 1.26981 1.29584 1.30401 1.31417 1.32831 Alpha virt. eigenvalues -- 1.33510 1.34596 1.38570 1.39397 1.40214 Alpha virt. eigenvalues -- 1.42325 1.42647 1.42857 1.45875 1.46545 Alpha virt. eigenvalues -- 1.47308 1.47801 1.49636 1.51898 1.52273 Alpha virt. eigenvalues -- 1.53738 1.54295 1.55127 1.56557 1.57159 Alpha virt. eigenvalues -- 1.59427 1.60639 1.61556 1.61908 1.65027 Alpha virt. eigenvalues -- 1.66385 1.67193 1.69665 1.70507 1.74376 Alpha virt. eigenvalues -- 1.76383 1.77780 1.78334 1.81035 1.85452 Alpha virt. eigenvalues -- 1.89511 1.90527 1.91667 1.93603 1.96281 Alpha virt. eigenvalues -- 1.96928 2.00855 2.01961 2.04107 2.06053 Alpha virt. eigenvalues -- 2.08249 2.14058 2.16870 2.18832 2.20310 Alpha virt. eigenvalues -- 2.23125 2.25305 2.28301 2.32215 2.36519 Alpha virt. eigenvalues -- 2.38799 2.42356 2.44821 2.46780 2.48728 Alpha virt. eigenvalues -- 2.50303 2.50518 2.51900 2.54882 2.56864 Alpha virt. eigenvalues -- 2.57493 2.59253 2.59882 2.61922 2.64438 Alpha virt. eigenvalues -- 2.65397 2.67150 2.68860 2.72308 2.73357 Alpha virt. eigenvalues -- 2.73977 2.75151 2.77546 2.78563 2.79224 Alpha virt. eigenvalues -- 2.81024 2.82353 2.84292 2.85448 2.87335 Alpha virt. eigenvalues -- 2.88794 2.89777 2.91637 2.92932 2.93648 Alpha virt. eigenvalues -- 2.94791 2.96386 2.97169 2.98105 3.00675 Alpha virt. eigenvalues -- 3.01780 3.02720 3.03735 3.05800 3.06580 Alpha virt. eigenvalues -- 3.07144 3.08248 3.10228 3.12102 3.14180 Alpha virt. eigenvalues -- 3.16198 3.17188 3.17887 3.19581 3.20451 Alpha virt. eigenvalues -- 3.21137 3.21907 3.25363 3.25719 3.27120 Alpha virt. eigenvalues -- 3.27576 3.28325 3.29016 3.30393 3.31158 Alpha virt. eigenvalues -- 3.32547 3.34417 3.34856 3.35995 3.36611 Alpha virt. eigenvalues -- 3.37528 3.38078 3.40806 3.41209 3.41704 Alpha virt. eigenvalues -- 3.43665 3.45268 3.47200 3.48075 3.48892 Alpha virt. eigenvalues -- 3.49920 3.50871 3.52387 3.54115 3.55400 Alpha virt. eigenvalues -- 3.56640 3.57552 3.60043 3.60771 3.61996 Alpha virt. eigenvalues -- 3.63396 3.63803 3.65443 3.66492 3.67636 Alpha virt. eigenvalues -- 3.68207 3.71190 3.72353 3.73282 3.74722 Alpha virt. eigenvalues -- 3.76052 3.77280 3.79464 3.81174 3.82217 Alpha virt. eigenvalues -- 3.84781 3.85603 3.87846 3.89025 3.89294 Alpha virt. eigenvalues -- 3.91650 3.93748 3.94354 3.95216 3.97428 Alpha virt. eigenvalues -- 3.98003 3.98839 4.00324 4.01407 4.03188 Alpha virt. eigenvalues -- 4.04837 4.06086 4.06459 4.08350 4.08585 Alpha virt. eigenvalues -- 4.09492 4.09848 4.10864 4.11514 4.12546 Alpha virt. eigenvalues -- 4.13023 4.14627 4.15378 4.16081 4.16991 Alpha virt. eigenvalues -- 4.17402 4.19208 4.19644 4.20912 4.23155 Alpha virt. eigenvalues -- 4.23634 4.24800 4.26940 4.29637 4.31747 Alpha virt. eigenvalues -- 4.33378 4.35246 4.37189 4.38897 4.40696 Alpha virt. eigenvalues -- 4.44168 4.48144 4.50954 4.51202 4.53938 Alpha virt. eigenvalues -- 4.54037 4.56065 4.56866 4.58283 4.62336 Alpha virt. eigenvalues -- 4.64016 4.64141 4.65552 4.67095 4.67595 Alpha virt. eigenvalues -- 4.70188 4.70547 4.71121 4.72388 4.72984 Alpha virt. eigenvalues -- 4.75886 4.77131 4.81112 4.82395 4.82742 Alpha virt. eigenvalues -- 4.84028 4.86974 4.89892 4.93448 4.97526 Alpha virt. eigenvalues -- 5.03949 5.07853 5.10132 5.11856 5.13594 Alpha virt. eigenvalues -- 5.15571 5.16956 5.18816 5.21052 5.22307 Alpha virt. eigenvalues -- 5.22988 5.23682 5.25406 5.27426 5.30698 Alpha virt. eigenvalues -- 5.31356 5.32534 5.34151 5.35962 5.38485 Alpha virt. eigenvalues -- 5.39235 5.40968 5.42127 5.43531 5.45635 Alpha virt. eigenvalues -- 5.46765 5.48433 5.49057 5.54958 5.56902 Alpha virt. eigenvalues -- 5.58494 5.61041 5.62729 5.64315 5.64708 Alpha virt. eigenvalues -- 5.68217 5.69653 5.70786 5.73363 5.75433 Alpha virt. eigenvalues -- 5.90753 5.97995 6.09981 6.12309 6.38287 Alpha virt. eigenvalues -- 6.39433 6.41632 6.51894 6.53298 6.55714 Alpha virt. eigenvalues -- 6.60767 6.71291 6.75511 6.78338 6.80522 Alpha virt. eigenvalues -- 6.88683 7.02307 7.36720 7.37534 7.39079 Alpha virt. eigenvalues -- 7.44234 7.66639 22.85153 23.08979 23.55013 Alpha virt. eigenvalues -- 23.65462 23.70577 23.78784 43.72435 44.08944 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.983353 0.256243 0.316354 -0.037246 -0.040893 -0.017296 2 C 0.256243 4.894779 -0.025418 0.010632 -0.004488 -0.013488 3 C 0.316354 -0.025418 4.897503 0.412708 0.418721 0.405518 4 H -0.037246 0.010632 0.412708 0.563216 -0.019997 -0.021765 5 H -0.040893 -0.004488 0.418721 -0.019997 0.548592 -0.018045 6 H -0.017296 -0.013488 0.405518 -0.021765 -0.018045 0.556914 7 C 0.317381 -0.048375 -0.058907 -0.011221 -0.006506 0.009257 8 H -0.006579 -0.021741 0.008440 0.000023 -0.000072 -0.000383 9 H -0.051957 -0.000715 -0.006933 -0.000297 0.003040 0.000052 10 H -0.044926 0.013710 -0.008932 0.002757 0.000267 0.000059 11 C 0.273295 0.004836 -0.030760 -0.007216 0.006489 -0.005877 12 H -0.033812 0.002295 -0.010925 0.002213 0.000279 -0.000239 13 H -0.041180 0.005660 0.000762 0.000116 -0.000328 0.000959 14 H -0.031069 -0.002795 0.006263 0.000327 -0.000322 -0.000173 15 C -0.047922 0.318507 -0.016996 0.000188 -0.000955 -0.000278 16 H 0.003314 -0.024739 0.000532 0.000059 -0.000044 -0.000565 17 H 0.002654 -0.024032 0.001068 0.000004 -0.000067 0.000153 18 H 0.015150 -0.043039 -0.009087 0.000344 0.000063 -0.000017 19 O -0.020226 0.037707 -0.008278 0.000203 0.008922 0.000090 20 H 0.001146 -0.003070 0.000154 -0.000028 -0.000763 0.000007 21 H -0.000815 -0.002922 0.000649 -0.000027 -0.000480 -0.000009 22 O -0.072206 0.418417 0.001900 -0.000167 0.000131 -0.000042 23 H 0.011983 -0.034549 -0.000537 0.000031 -0.000026 -0.000011 7 8 9 10 11 12 1 C 0.317381 -0.006579 -0.051957 -0.044926 0.273295 -0.033812 2 C -0.048375 -0.021741 -0.000715 0.013710 0.004836 0.002295 3 C -0.058907 0.008440 -0.006933 -0.008932 -0.030760 -0.010925 4 H -0.011221 0.000023 -0.000297 0.002757 -0.007216 0.002213 5 H -0.006506 -0.000072 0.003040 0.000267 0.006489 0.000279 6 H 0.009257 -0.000383 0.000052 0.000059 -0.005877 -0.000239 7 C 4.917082 0.399424 0.412286 0.416300 -0.028699 0.001425 8 H 0.399424 0.554251 -0.020385 -0.020029 -0.006156 0.000028 9 H 0.412286 -0.020385 0.560726 -0.017034 0.005700 -0.000299 10 H 0.416300 -0.020029 -0.017034 0.553665 -0.005697 0.000718 11 C -0.028699 -0.006156 0.005700 -0.005697 4.872710 0.408220 12 H 0.001425 0.000028 -0.000299 0.000718 0.408220 0.552362 13 H 0.005264 0.000235 -0.000358 0.000100 0.398412 -0.016158 14 H -0.012502 0.002054 0.000284 -0.000144 0.415885 -0.020260 15 C 0.003684 -0.000822 0.002471 -0.000020 -0.003432 -0.000676 16 H -0.000142 0.000001 -0.000296 -0.000024 0.001294 -0.000026 17 H -0.000402 -0.000004 -0.000027 0.000016 -0.002257 0.000157 18 H 0.000633 -0.000031 -0.000078 -0.000046 -0.001584 -0.000100 19 O -0.008492 -0.000541 0.019204 0.000513 -0.000247 -0.000003 20 H -0.000725 -0.000002 0.000661 0.000012 -0.000001 -0.000000 21 H -0.000252 0.000053 0.000178 0.000007 0.000023 -0.000001 22 O -0.001066 0.007574 0.000268 0.000099 -0.000734 0.000289 23 H -0.000521 -0.000266 -0.000163 0.000014 -0.001103 0.000064 13 14 15 16 17 18 1 C -0.041180 -0.031069 -0.047922 0.003314 0.002654 0.015150 2 C 0.005660 -0.002795 0.318507 -0.024739 -0.024032 -0.043039 3 C 0.000762 0.006263 -0.016996 0.000532 0.001068 -0.009087 4 H 0.000116 0.000327 0.000188 0.000059 0.000004 0.000344 5 H -0.000328 -0.000322 -0.000955 -0.000044 -0.000067 0.000063 6 H 0.000959 -0.000173 -0.000278 -0.000565 0.000153 -0.000017 7 C 0.005264 -0.012502 0.003684 -0.000142 -0.000402 0.000633 8 H 0.000235 0.002054 -0.000822 0.000001 -0.000004 -0.000031 9 H -0.000358 0.000284 0.002471 -0.000296 -0.000027 -0.000078 10 H 0.000100 -0.000144 -0.000020 -0.000024 0.000016 -0.000046 11 C 0.398412 0.415885 -0.003432 0.001294 -0.002257 -0.001584 12 H -0.016158 -0.020260 -0.000676 -0.000026 0.000157 -0.000100 13 H 0.552230 -0.016851 -0.003851 0.000352 -0.001513 -0.000072 14 H -0.016851 0.536950 0.000251 -0.000035 0.000142 -0.000039 15 C -0.003851 0.000251 4.861670 0.373147 0.401423 0.411563 16 H 0.000352 -0.000035 0.373147 0.489355 -0.009037 -0.009659 17 H -0.001513 0.000142 0.401423 -0.009037 0.511676 -0.016822 18 H -0.000072 -0.000039 0.411563 -0.009659 -0.016822 0.526649 19 O -0.000006 -0.000012 -0.021421 0.020047 0.000545 0.000119 20 H -0.000000 0.000001 0.001582 -0.000943 -0.000024 -0.000007 21 H 0.000002 -0.000000 0.001538 -0.001437 -0.000080 0.000000 22 O -0.000754 0.001094 -0.048787 -0.001825 -0.004069 0.003347 23 H -0.000152 0.000031 -0.007612 0.000407 0.004636 0.000498 19 20 21 22 23 1 C -0.020226 0.001146 -0.000815 -0.072206 0.011983 2 C 0.037707 -0.003070 -0.002922 0.418417 -0.034549 3 C -0.008278 0.000154 0.000649 0.001900 -0.000537 4 H 0.000203 -0.000028 -0.000027 -0.000167 0.000031 5 H 0.008922 -0.000763 -0.000480 0.000131 -0.000026 6 H 0.000090 0.000007 -0.000009 -0.000042 -0.000011 7 C -0.008492 -0.000725 -0.000252 -0.001066 -0.000521 8 H -0.000541 -0.000002 0.000053 0.007574 -0.000266 9 H 0.019204 0.000661 0.000178 0.000268 -0.000163 10 H 0.000513 0.000012 0.000007 0.000099 0.000014 11 C -0.000247 -0.000001 0.000023 -0.000734 -0.001103 12 H -0.000003 -0.000000 -0.000001 0.000289 0.000064 13 H -0.000006 -0.000000 0.000002 -0.000754 -0.000152 14 H -0.000012 0.000001 -0.000000 0.001094 0.000031 15 C -0.021421 0.001582 0.001538 -0.048787 -0.007612 16 H 0.020047 -0.000943 -0.001437 -0.001825 0.000407 17 H 0.000545 -0.000024 -0.000080 -0.004069 0.004636 18 H 0.000119 -0.000007 0.000000 0.003347 0.000498 19 O 7.771184 0.314461 0.306976 -0.008549 0.000065 20 H 0.314461 0.474498 -0.011416 0.000398 0.000017 21 H 0.306976 -0.011416 0.471134 0.003257 -0.000142 22 O -0.008549 0.000398 0.003257 7.526839 0.321668 23 H 0.000065 0.000017 -0.000142 0.321668 0.435758 Mulliken charges: 1 1 C 0.265254 2 C 0.286585 3 C -0.293800 4 H 0.105144 5 H 0.106483 6 H 0.105177 7 C -0.304925 8 H 0.104928 9 H 0.093674 10 H 0.108615 11 C -0.293100 12 H 0.114451 13 H 0.117132 14 H 0.120921 15 C -0.223252 16 H 0.160265 17 H 0.135860 18 H 0.122212 19 O -0.412263 20 H 0.224044 21 H 0.233765 22 O -0.147080 23 H 0.269909 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.265254 2 C 0.286585 3 C 0.023005 7 C 0.002291 11 C 0.059404 15 C 0.195084 19 O 0.045547 22 O 0.122829 Electronic spatial extent (au): = 1118.4546 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0391 Y= -4.4341 Z= -1.1295 Tot= 4.6922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6768 YY= -33.5187 ZZ= -44.0745 XY= -0.1516 XZ= 3.2943 YZ= 3.7195 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7465 YY= 3.9046 ZZ= -6.6512 XY= -0.1516 XZ= 3.2943 YZ= 3.7195 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3323 YYY= -23.0881 ZZZ= 11.3879 XYY= 2.9391 XXY= 6.6449 XXZ= -4.1631 XZZ= -2.0589 YZZ= -5.9474 YYZ= -5.6846 XYZ= -5.6506 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -372.3976 YYYY= -401.7094 ZZZZ= -323.2961 XXXY= -52.3632 XXXZ= 17.9825 YYYX= -41.8226 YYYZ= 39.5540 ZZZX= 2.0306 ZZZY= 17.3474 XXYY= -171.5653 XXZZ= -133.0004 YYZZ= -114.5309 XXYZ= 17.6430 YYXZ= 5.7277 ZZXY= -7.2537 N-N= 4.351180429705D+02 E-N=-1.763123194356D+03 KE= 3.860953842551D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.062 4.803 115.448 1.296 3.018 113.540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000321362 -0.000092388 -0.000045522 2 6 0.000063074 -0.000121269 -0.000057024 3 6 0.000077448 -0.000296417 0.000003689 4 1 -0.000304893 -0.000174051 0.000032737 5 1 0.000087803 -0.000734457 0.000079269 6 1 0.000358103 -0.000210168 -0.000082406 7 6 0.000218575 -0.000185883 -0.000085637 8 1 0.000438439 -0.000156457 -0.000037545 9 1 0.000193785 -0.000423033 -0.000226957 10 1 0.000020030 -0.000108636 -0.000050048 11 6 0.000401092 0.000608965 0.000170517 12 1 -0.000153046 0.001516018 -0.000548489 13 1 0.000795277 0.001064904 0.000949537 14 1 0.000246520 0.000078323 -0.000080897 15 6 -0.000294493 -0.000131695 -0.000047969 16 1 -0.000359064 0.000447293 -0.000002054 17 1 -0.000871455 -0.000330939 -0.000140174 18 1 -0.000015313 -0.000431763 -0.000088798 19 8 -0.000259654 -0.000473887 -0.000355526 20 1 0.001316578 -0.000121677 0.000500909 21 1 -0.000712221 0.000287232 0.000000253 22 8 -0.000342623 -0.000191397 -0.000001256 23 1 -0.001225326 0.000181382 0.000113388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001516018 RMS 0.000447684 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 27 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 2.69878 # OF POINTS ALONG THE PATH = 27 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.435454 0.567093 -0.096069 2 6 0 0.100978 -0.870407 -0.189740 3 6 0 0.031655 1.204906 1.237640 4 1 0 0.424605 2.220289 1.254244 5 1 0 -1.051817 1.254341 1.326786 6 1 0 0.433449 0.684046 2.103010 7 6 0 -0.117572 1.400288 -1.255469 8 1 0 0.121453 0.969935 -2.224366 9 1 0 -1.198688 1.493197 -1.167735 10 1 0 0.320845 2.395514 -1.205427 11 6 0 2.013282 0.438251 -0.202145 12 1 0 2.469050 1.074991 0.550667 13 1 0 2.381882 -0.574672 -0.034224 14 1 0 2.325899 0.736542 -1.198386 15 6 0 0.119743 -1.795225 0.956984 16 1 0 -0.925102 -1.986739 1.217848 17 1 0 0.586163 -2.742330 0.686717 18 1 0 0.614934 -1.365581 1.819280 19 8 0 -2.645379 -0.594809 -0.054244 20 1 0 -3.349228 0.016497 0.187588 21 1 0 -2.872654 -0.887632 -0.942887 22 8 0 -0.076388 -1.334218 -1.370231 23 1 0 -0.142563 -2.304275 -1.399841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478869 0.000000 3 C 1.532527 2.519750 0.000000 4 H 2.134601 3.426693 1.088893 0.000000 5 H 2.169978 2.853654 1.088257 1.765825 0.000000 6 H 2.202188 2.789904 1.087014 1.755142 1.770247 7 C 1.531098 2.517856 2.505202 2.695370 2.749937 8 H 2.188727 2.743535 3.471132 3.708910 3.750750 9 H 2.162535 2.869186 2.717109 3.004950 2.510230 10 H 2.141712 3.427273 2.733084 2.468086 3.098157 11 C 1.586629 2.317250 2.566629 2.796537 3.521145 12 H 2.193568 3.152863 2.535686 2.446729 3.609852 13 H 2.257439 2.305248 3.210623 3.647313 4.121641 14 H 2.194903 2.924026 3.378926 3.439742 4.248950 15 C 2.605598 1.473301 3.014517 4.038026 3.287728 16 H 3.177979 2.068898 3.332023 4.418384 3.245385 17 H 3.404078 2.123129 4.023887 4.997577 4.366469 18 H 2.726903 2.132019 2.699245 3.635100 3.143978 19 O 3.292916 2.763474 3.474831 4.365973 2.804646 20 H 3.835028 3.582303 3.734340 4.498475 2.847478 21 H 3.711725 3.067575 4.191470 5.035720 3.613158 22 O 2.345304 1.280679 3.641403 4.446727 3.863418 23 H 3.206038 1.891993 4.393291 5.276128 4.574384 6 7 8 9 10 6 H 0.000000 7 C 3.477932 0.000000 8 H 4.348018 1.086783 0.000000 9 H 3.743844 1.088642 1.770041 0.000000 10 H 3.726601 1.088664 1.763596 1.767647 0.000000 11 C 2.805357 2.564283 2.819767 3.515967 2.775211 12 H 2.589649 3.171524 3.636352 4.071868 3.072854 13 H 3.154130 3.411624 3.506006 4.287355 3.800210 14 H 3.805699 2.532661 2.442681 3.605022 2.602399 15 C 2.749286 3.893914 4.215104 4.131151 4.720037 16 H 3.124463 4.270990 4.656827 4.227980 5.160308 17 H 3.710696 4.629105 4.740387 4.956246 5.481609 18 H 2.077116 4.200080 4.695661 4.514874 4.835408 19 O 3.970944 3.437028 3.848793 2.773544 4.366433 20 H 4.292215 3.800117 4.332689 2.939790 4.590169 21 H 4.762140 3.594824 3.749323 2.919087 4.587637 22 O 4.049287 2.737223 2.465322 3.048744 3.754445 23 H 4.640239 3.707459 3.386738 3.948426 4.726580 11 12 13 14 15 11 C 0.000000 12 H 1.086227 0.000000 13 H 1.090906 1.752451 0.000000 14 H 1.085912 1.787240 1.754335 0.000000 15 C 3.149204 3.731284 2.754907 3.990312 0.000000 16 H 4.065840 4.619480 3.807592 4.880928 1.093814 17 H 3.597616 4.258605 2.905702 4.322366 1.089771 18 H 3.048827 3.317155 2.680134 4.056184 1.083218 19 O 4.774118 5.414013 5.027341 5.272112 3.179541 20 H 5.393170 5.924914 5.765787 5.886124 3.988492 21 H 5.116545 5.883570 5.341700 5.452355 3.658917 22 O 2.978723 3.996673 2.899123 3.176249 2.380530 23 H 3.688305 4.695151 3.351008 3.921792 2.425399 16 17 18 19 20 16 H 0.000000 17 H 1.771141 0.000000 18 H 1.766145 1.782965 0.000000 19 O 2.552457 3.950156 3.838465 0.000000 20 H 3.309196 4.831931 4.504124 0.963110 0.000000 21 H 3.109625 4.249580 4.474513 0.962853 1.523990 22 O 2.800759 2.579299 3.263722 2.979641 3.868167 23 H 2.750544 2.253144 3.437686 3.316172 4.264811 21 22 23 21 H 0.000000 22 O 2.863768 0.000000 23 H 3.109515 0.972762 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0716684 1.5362869 1.3749555 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1138353587 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.0794347224 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000611 -0.002125 -0.000798 Rot= 1.000000 -0.000110 0.000131 -0.000276 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 7.22D-15 for 1565. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 1545 810. Iteration 1 A^-1*A deviation from unit magnitude is 7.22D-15 for 1565. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 257 244. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.144043907 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29516793D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26214 -19.14964 -10.36173 -10.24007 -10.21818 Alpha occ. eigenvalues -- -10.20173 -10.18500 -10.18114 -1.18518 -1.03433 Alpha occ. eigenvalues -- -0.88364 -0.80365 -0.73343 -0.72327 -0.70599 Alpha occ. eigenvalues -- -0.62299 -0.56475 -0.55465 -0.52678 -0.52393 Alpha occ. eigenvalues -- -0.47446 -0.46664 -0.44600 -0.44197 -0.43880 Alpha occ. eigenvalues -- -0.41975 -0.41544 -0.40716 -0.39259 -0.38312 Alpha occ. eigenvalues -- -0.36777 -0.36466 -0.33982 Alpha virt. eigenvalues -- -0.10990 -0.00663 0.02383 0.03901 0.05672 Alpha virt. eigenvalues -- 0.06568 0.07433 0.08167 0.08827 0.09523 Alpha virt. eigenvalues -- 0.09944 0.10487 0.10999 0.12489 0.12888 Alpha virt. eigenvalues -- 0.13508 0.14565 0.15011 0.16406 0.17309 Alpha virt. eigenvalues -- 0.18661 0.19920 0.21577 0.22407 0.22896 Alpha virt. eigenvalues -- 0.24625 0.25360 0.27008 0.27588 0.28692 Alpha virt. eigenvalues -- 0.30386 0.31351 0.31523 0.33565 0.35374 Alpha virt. eigenvalues -- 0.36005 0.37811 0.38165 0.38392 0.38954 Alpha virt. eigenvalues -- 0.39343 0.39868 0.41141 0.41285 0.42407 Alpha virt. eigenvalues -- 0.43196 0.43702 0.44344 0.44956 0.45618 Alpha virt. eigenvalues -- 0.46328 0.46549 0.47629 0.49437 0.49500 Alpha virt. eigenvalues -- 0.50698 0.51033 0.52108 0.53342 0.54063 Alpha virt. eigenvalues -- 0.54296 0.56800 0.57940 0.59887 0.60236 Alpha virt. eigenvalues -- 0.62964 0.63454 0.65323 0.68831 0.70473 Alpha virt. eigenvalues -- 0.72344 0.74785 0.75825 0.78431 0.79360 Alpha virt. eigenvalues -- 0.80102 0.81204 0.81636 0.83395 0.84391 Alpha virt. eigenvalues -- 0.85414 0.88344 0.89071 0.90022 0.90661 Alpha virt. eigenvalues -- 0.91143 0.92770 0.93712 0.95266 0.96963 Alpha virt. eigenvalues -- 0.97239 0.97665 0.98430 1.01298 1.02583 Alpha virt. eigenvalues -- 1.03283 1.05003 1.05682 1.07414 1.07502 Alpha virt. eigenvalues -- 1.08257 1.10666 1.11052 1.14700 1.15147 Alpha virt. eigenvalues -- 1.17053 1.18171 1.19294 1.20003 1.20886 Alpha virt. eigenvalues -- 1.22801 1.23587 1.24443 1.25166 1.26212 Alpha virt. eigenvalues -- 1.26986 1.29620 1.30417 1.31304 1.32840 Alpha virt. eigenvalues -- 1.33545 1.34545 1.38509 1.39314 1.40190 Alpha virt. eigenvalues -- 1.42369 1.42655 1.42871 1.45798 1.46414 Alpha virt. eigenvalues -- 1.47366 1.47836 1.49584 1.51929 1.52281 Alpha virt. eigenvalues -- 1.53760 1.54262 1.55259 1.56614 1.57120 Alpha virt. eigenvalues -- 1.59417 1.60576 1.61533 1.61926 1.65018 Alpha virt. eigenvalues -- 1.66488 1.67150 1.69656 1.70635 1.74458 Alpha virt. eigenvalues -- 1.76372 1.77749 1.78405 1.81184 1.85479 Alpha virt. eigenvalues -- 1.89376 1.90257 1.91752 1.93567 1.96176 Alpha virt. eigenvalues -- 1.96906 2.00843 2.01940 2.03953 2.06070 Alpha virt. eigenvalues -- 2.08201 2.14154 2.16815 2.18841 2.20220 Alpha virt. eigenvalues -- 2.23141 2.25366 2.28121 2.32080 2.36318 Alpha virt. eigenvalues -- 2.38618 2.42312 2.44846 2.46903 2.48834 Alpha virt. eigenvalues -- 2.50297 2.50352 2.51840 2.54945 2.56873 Alpha virt. eigenvalues -- 2.57449 2.59026 2.59921 2.61805 2.64462 Alpha virt. eigenvalues -- 2.65449 2.67174 2.68798 2.72388 2.73357 Alpha virt. eigenvalues -- 2.73928 2.75188 2.77515 2.78654 2.79244 Alpha virt. eigenvalues -- 2.80983 2.82302 2.84316 2.85433 2.87243 Alpha virt. eigenvalues -- 2.88853 2.89903 2.91647 2.92917 2.93447 Alpha virt. eigenvalues -- 2.94635 2.96430 2.97025 2.98033 3.00719 Alpha virt. eigenvalues -- 3.01594 3.02793 3.03812 3.05811 3.06660 Alpha virt. eigenvalues -- 3.07132 3.08263 3.10184 3.12013 3.14126 Alpha virt. eigenvalues -- 3.16246 3.17198 3.17925 3.19509 3.20445 Alpha virt. eigenvalues -- 3.21013 3.21886 3.25278 3.25717 3.27043 Alpha virt. eigenvalues -- 3.27643 3.28225 3.28988 3.30258 3.31385 Alpha virt. eigenvalues -- 3.32470 3.34370 3.34846 3.35969 3.36678 Alpha virt. eigenvalues -- 3.37504 3.37959 3.40808 3.41265 3.41784 Alpha virt. eigenvalues -- 3.43722 3.45329 3.47108 3.48065 3.48987 Alpha virt. eigenvalues -- 3.49791 3.50945 3.52283 3.54069 3.55373 Alpha virt. eigenvalues -- 3.56618 3.57560 3.59838 3.60533 3.61921 Alpha virt. eigenvalues -- 3.63451 3.63695 3.65490 3.66503 3.67731 Alpha virt. eigenvalues -- 3.68193 3.71113 3.72266 3.73357 3.74784 Alpha virt. eigenvalues -- 3.76108 3.77269 3.79529 3.81071 3.82192 Alpha virt. eigenvalues -- 3.84730 3.85710 3.88034 3.89020 3.89317 Alpha virt. eigenvalues -- 3.91543 3.93795 3.94273 3.95234 3.97380 Alpha virt. eigenvalues -- 3.97964 3.98788 4.00320 4.01552 4.03210 Alpha virt. eigenvalues -- 4.04858 4.05970 4.06406 4.08414 4.08657 Alpha virt. eigenvalues -- 4.09431 4.09918 4.10886 4.11507 4.12807 Alpha virt. eigenvalues -- 4.13079 4.14678 4.15422 4.16067 4.17032 Alpha virt. eigenvalues -- 4.17232 4.19196 4.19605 4.20950 4.23124 Alpha virt. eigenvalues -- 4.23625 4.24895 4.26849 4.29658 4.31768 Alpha virt. eigenvalues -- 4.33429 4.35229 4.37208 4.38794 4.40705 Alpha virt. eigenvalues -- 4.44246 4.48047 4.51049 4.51320 4.53579 Alpha virt. eigenvalues -- 4.53936 4.55876 4.56889 4.58152 4.62370 Alpha virt. eigenvalues -- 4.64007 4.64151 4.65565 4.67164 4.67701 Alpha virt. eigenvalues -- 4.70205 4.70497 4.71165 4.72416 4.73017 Alpha virt. eigenvalues -- 4.75762 4.77077 4.81074 4.82319 4.82673 Alpha virt. eigenvalues -- 4.83963 4.86965 4.89734 4.93575 4.97587 Alpha virt. eigenvalues -- 5.03809 5.07811 5.10127 5.11896 5.13543 Alpha virt. eigenvalues -- 5.15573 5.16981 5.18842 5.21093 5.22320 Alpha virt. eigenvalues -- 5.22959 5.23692 5.25282 5.27528 5.30731 Alpha virt. eigenvalues -- 5.31379 5.32695 5.34094 5.36018 5.38498 Alpha virt. eigenvalues -- 5.39074 5.40827 5.42168 5.43463 5.45686 Alpha virt. eigenvalues -- 5.46811 5.48309 5.49083 5.54854 5.56863 Alpha virt. eigenvalues -- 5.58527 5.60986 5.62748 5.64422 5.64692 Alpha virt. eigenvalues -- 5.68031 5.69765 5.70776 5.73349 5.75437 Alpha virt. eigenvalues -- 5.90955 5.97827 6.09979 6.12252 6.38174 Alpha virt. eigenvalues -- 6.39475 6.41608 6.51914 6.53272 6.55636 Alpha virt. eigenvalues -- 6.60861 6.71312 6.75430 6.78308 6.80588 Alpha virt. eigenvalues -- 6.88536 7.02332 7.36645 7.37460 7.39099 Alpha virt. eigenvalues -- 7.44332 7.66572 22.84977 23.08768 23.54842 Alpha virt. eigenvalues -- 23.65376 23.70462 23.78758 43.72396 44.08776 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.978464 0.259059 0.315902 -0.037130 -0.040801 -0.017381 2 C 0.259059 4.893500 -0.025099 0.010667 -0.004378 -0.013634 3 C 0.315902 -0.025099 4.897877 0.412420 0.418750 0.405807 4 H -0.037130 0.010667 0.412420 0.563458 -0.019928 -0.021784 5 H -0.040801 -0.004378 0.418750 -0.019928 0.548362 -0.018039 6 H -0.017381 -0.013634 0.405807 -0.021784 -0.018039 0.556630 7 C 0.317877 -0.048928 -0.058290 -0.011101 -0.006576 0.009224 8 H -0.006660 -0.021759 0.008406 0.000024 -0.000075 -0.000383 9 H -0.051082 -0.001196 -0.006970 -0.000293 0.003042 0.000049 10 H -0.044926 0.013707 -0.008868 0.002756 0.000282 0.000059 11 C 0.273648 0.005061 -0.031039 -0.007371 0.006533 -0.005850 12 H -0.034091 0.002318 -0.010961 0.002309 0.000286 -0.000295 13 H -0.040596 0.005419 0.000600 0.000118 -0.000327 0.000992 14 H -0.031109 -0.002893 0.006370 0.000314 -0.000326 -0.000172 15 C -0.047189 0.316995 -0.017225 0.000183 -0.001035 -0.000177 16 H 0.002984 -0.023987 0.000552 0.000060 -0.000065 -0.000582 17 H 0.002739 -0.024272 0.001061 0.000003 -0.000067 0.000156 18 H 0.014996 -0.042822 -0.009044 0.000342 0.000061 -0.000066 19 O -0.018841 0.036459 -0.008217 0.000201 0.008776 0.000095 20 H 0.001099 -0.002985 0.000141 -0.000029 -0.000749 0.000007 21 H -0.000803 -0.002894 0.000631 -0.000026 -0.000467 -0.000009 22 O -0.072344 0.418895 0.001953 -0.000167 0.000135 -0.000044 23 H 0.012011 -0.034782 -0.000545 0.000031 -0.000025 -0.000011 7 8 9 10 11 12 1 C 0.317877 -0.006660 -0.051082 -0.044926 0.273648 -0.034091 2 C -0.048928 -0.021759 -0.001196 0.013707 0.005061 0.002318 3 C -0.058290 0.008406 -0.006970 -0.008868 -0.031039 -0.010961 4 H -0.011101 0.000024 -0.000293 0.002756 -0.007371 0.002309 5 H -0.006576 -0.000075 0.003042 0.000282 0.006533 0.000286 6 H 0.009224 -0.000383 0.000049 0.000059 -0.005850 -0.000295 7 C 4.917177 0.399534 0.411962 0.416253 -0.029177 0.001237 8 H 0.399534 0.554505 -0.020368 -0.020039 -0.006252 0.000038 9 H 0.411962 -0.020368 0.560546 -0.016947 0.005770 -0.000301 10 H 0.416253 -0.020039 -0.016947 0.553608 -0.005688 0.000738 11 C -0.029177 -0.006252 0.005770 -0.005688 4.872685 0.408504 12 H 0.001237 0.000038 -0.000301 0.000738 0.408504 0.553135 13 H 0.005408 0.000223 -0.000357 0.000098 0.398317 -0.016175 14 H -0.012559 0.002113 0.000283 -0.000184 0.416080 -0.020477 15 C 0.003633 -0.000833 0.002512 -0.000018 -0.003433 -0.000643 16 H -0.000129 0.000000 -0.000301 -0.000024 0.001263 -0.000023 17 H -0.000401 -0.000004 -0.000026 0.000016 -0.002146 0.000146 18 H 0.000632 -0.000030 -0.000079 -0.000046 -0.001643 -0.000084 19 O -0.008648 -0.000523 0.019136 0.000511 -0.000235 -0.000003 20 H -0.000742 -0.000003 0.000670 0.000011 0.000000 -0.000000 21 H -0.000275 0.000051 0.000219 0.000008 0.000020 -0.000001 22 O -0.001107 0.007520 0.000264 0.000103 -0.000369 0.000264 23 H -0.000525 -0.000266 -0.000165 0.000013 -0.001046 0.000062 13 14 15 16 17 18 1 C -0.040596 -0.031109 -0.047189 0.002984 0.002739 0.014996 2 C 0.005419 -0.002893 0.316995 -0.023987 -0.024272 -0.042822 3 C 0.000600 0.006370 -0.017225 0.000552 0.001061 -0.009044 4 H 0.000118 0.000314 0.000183 0.000060 0.000003 0.000342 5 H -0.000327 -0.000326 -0.001035 -0.000065 -0.000067 0.000061 6 H 0.000992 -0.000172 -0.000177 -0.000582 0.000156 -0.000066 7 C 0.005408 -0.012559 0.003633 -0.000129 -0.000401 0.000632 8 H 0.000223 0.002113 -0.000833 0.000000 -0.000004 -0.000030 9 H -0.000357 0.000283 0.002512 -0.000301 -0.000026 -0.000079 10 H 0.000098 -0.000184 -0.000018 -0.000024 0.000016 -0.000046 11 C 0.398317 0.416080 -0.003433 0.001263 -0.002146 -0.001643 12 H -0.016175 -0.020477 -0.000643 -0.000023 0.000146 -0.000084 13 H 0.551810 -0.016929 -0.003664 0.000328 -0.001434 -0.000031 14 H -0.016929 0.537583 0.000242 -0.000034 0.000137 -0.000041 15 C -0.003664 0.000242 4.862976 0.372555 0.401596 0.411460 16 H 0.000328 -0.000034 0.372555 0.489179 -0.009036 -0.009621 17 H -0.001434 0.000137 0.401596 -0.009036 0.511550 -0.016827 18 H -0.000031 -0.000041 0.411460 -0.009621 -0.016827 0.526608 19 O -0.000005 -0.000013 -0.021848 0.020225 0.000539 0.000147 20 H -0.000000 0.000001 0.001610 -0.000972 -0.000024 -0.000007 21 H 0.000002 -0.000000 0.001620 -0.001444 -0.000078 -0.000003 22 O -0.000660 0.001054 -0.048730 -0.001896 -0.004037 0.003347 23 H -0.000138 0.000023 -0.007601 0.000425 0.004625 0.000503 19 20 21 22 23 1 C -0.018841 0.001099 -0.000803 -0.072344 0.012011 2 C 0.036459 -0.002985 -0.002894 0.418895 -0.034782 3 C -0.008217 0.000141 0.000631 0.001953 -0.000545 4 H 0.000201 -0.000029 -0.000026 -0.000167 0.000031 5 H 0.008776 -0.000749 -0.000467 0.000135 -0.000025 6 H 0.000095 0.000007 -0.000009 -0.000044 -0.000011 7 C -0.008648 -0.000742 -0.000275 -0.001107 -0.000525 8 H -0.000523 -0.000003 0.000051 0.007520 -0.000266 9 H 0.019136 0.000670 0.000219 0.000264 -0.000165 10 H 0.000511 0.000011 0.000008 0.000103 0.000013 11 C -0.000235 0.000000 0.000020 -0.000369 -0.001046 12 H -0.000003 -0.000000 -0.000001 0.000264 0.000062 13 H -0.000005 -0.000000 0.000002 -0.000660 -0.000138 14 H -0.000013 0.000001 -0.000000 0.001054 0.000023 15 C -0.021848 0.001610 0.001620 -0.048730 -0.007601 16 H 0.020225 -0.000972 -0.001444 -0.001896 0.000425 17 H 0.000539 -0.000024 -0.000078 -0.004037 0.004625 18 H 0.000147 -0.000007 -0.000003 0.003347 0.000503 19 O 7.772065 0.314466 0.307401 -0.008585 0.000090 20 H 0.314466 0.473852 -0.011511 0.000410 0.000017 21 H 0.307401 -0.011511 0.470398 0.003144 -0.000154 22 O -0.008585 0.000410 0.003144 7.525077 0.321800 23 H 0.000090 0.000017 -0.000154 0.321800 0.435865 Mulliken charges: 1 1 C 0.264173 2 C 0.287551 3 C -0.294211 4 H 0.104943 5 H 0.106631 6 H 0.105407 7 C -0.304479 8 H 0.104780 9 H 0.093635 10 H 0.108574 11 C -0.293632 12 H 0.114017 13 H 0.117000 14 H 0.120537 15 C -0.222986 16 H 0.160542 17 H 0.135786 18 H 0.122248 19 O -0.413194 20 H 0.224737 21 H 0.234172 22 O -0.146024 23 H 0.269794 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264173 2 C 0.287551 3 C 0.022770 7 C 0.002510 11 C 0.057921 15 C 0.195589 19 O 0.045715 22 O 0.123770 Electronic spatial extent (au): = 1119.0052 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0889 Y= -4.4127 Z= -1.1141 Tot= 4.6796 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7437 YY= -33.5474 ZZ= -44.0582 XY= -0.1192 XZ= 3.3102 YZ= 3.7190 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7061 YY= 3.9024 ZZ= -6.6085 XY= -0.1192 XZ= 3.3102 YZ= 3.7190 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1731 YYY= -22.9088 ZZZ= 11.4296 XYY= 2.7974 XXY= 6.8342 XXZ= -4.1370 XZZ= -2.2860 YZZ= -5.9237 YYZ= -5.6261 XYZ= -5.7728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -375.4770 YYYY= -401.6873 ZZZZ= -323.3943 XXXY= -53.8369 XXXZ= 18.0860 YYYX= -42.6654 YYYZ= 39.6544 ZZZX= 2.0692 ZZZY= 17.4050 XXYY= -171.8949 XXZZ= -132.7560 YYZZ= -114.6091 XXYZ= 17.7884 YYXZ= 6.0365 ZZXY= -7.5085 N-N= 4.350794347224D+02 E-N=-1.763044343244D+03 KE= 3.860951906878D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.922 4.841 115.412 1.336 3.015 113.649 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000271203 -0.000078812 -0.000036520 2 6 0.000067942 -0.000111479 -0.000064985 3 6 0.000054949 -0.000269066 0.000011073 4 1 -0.000321426 -0.000158745 0.000029114 5 1 0.000077045 -0.000698519 0.000092145 6 1 0.000333902 -0.000178999 -0.000077019 7 6 0.000189106 -0.000154794 -0.000077155 8 1 0.000403818 -0.000116535 -0.000030772 9 1 0.000169554 -0.000383362 -0.000216591 10 1 -0.000002694 -0.000082932 -0.000028978 11 6 0.000370653 0.000508213 0.000169310 12 1 -0.000175663 0.001363625 -0.000605630 13 1 0.000663134 0.000996502 0.000966214 14 1 0.000204579 -0.000096901 -0.000076425 15 6 -0.000256229 -0.000119662 -0.000053014 16 1 -0.000298453 0.000461186 0.000007751 17 1 -0.000824512 -0.000292999 -0.000129330 18 1 0.000023896 -0.000389830 -0.000111672 19 8 -0.000271549 -0.000389186 -0.000328980 20 1 0.001192607 -0.000134852 0.000467817 21 1 -0.000643088 0.000309795 0.000060464 22 8 -0.000253695 -0.000133213 -0.000025660 23 1 -0.000975078 0.000150565 0.000058842 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363625 RMS 0.000407097 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 28 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 2.79868 # OF POINTS ALONG THE PATH = 28 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439694 0.565752 -0.096842 2 6 0 0.101809 -0.871705 -0.190805 3 6 0 0.032549 1.200333 1.237709 4 1 0 0.419261 2.218066 1.254690 5 1 0 -1.051055 1.242849 1.328462 6 1 0 0.439001 0.681096 2.101936 7 6 0 -0.114578 1.397862 -1.256556 8 1 0 0.128024 0.968238 -2.224938 9 1 0 -1.196172 1.487092 -1.171248 10 1 0 0.320708 2.394392 -1.205707 11 6 0 2.017165 0.446481 -0.200910 12 1 0 2.467299 1.098738 0.542305 13 1 0 2.392822 -0.561070 -0.017394 14 1 0 2.329134 0.733909 -1.200703 15 6 0 0.115823 -1.796632 0.955738 16 1 0 -0.930405 -1.978996 1.218190 17 1 0 0.573083 -2.747853 0.684420 18 1 0 0.615882 -1.371617 1.817513 19 8 0 -2.644135 -0.602937 -0.056636 20 1 0 -3.335138 0.018105 0.196758 21 1 0 -2.883809 -0.883960 -0.945873 22 8 0 -0.079725 -1.334441 -1.370706 23 1 0 -0.157238 -2.303699 -1.399401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479621 0.000000 3 C 1.532803 2.517695 0.000000 4 H 2.134759 3.425918 1.088860 0.000000 5 H 2.170779 2.847561 1.088229 1.765877 0.000000 6 H 2.201801 2.789543 1.087059 1.755132 1.770337 7 C 1.531196 2.516661 2.506396 2.695195 2.753786 8 H 2.188134 2.742950 3.471730 3.708733 3.753970 9 H 2.163163 2.865300 2.719385 3.004850 2.515803 10 H 2.141884 3.427146 2.734793 2.468675 3.103192 11 C 1.585393 2.325146 2.564491 2.794741 3.519538 12 H 2.191750 3.164750 2.534150 2.440256 3.607995 13 H 2.256269 2.318471 3.201361 3.638232 4.114090 14 H 2.194715 2.925555 3.381968 3.446635 4.252220 15 C 2.606467 1.473175 3.011351 4.037232 3.277036 16 H 3.175251 2.068049 3.322017 4.408884 3.225988 17 H 3.407072 2.123217 4.023242 5.000922 4.356411 18 H 2.729321 2.132493 2.700255 3.638853 3.138994 19 O 3.298097 2.762325 3.477318 4.366008 2.804162 20 H 3.825633 3.571354 3.717870 4.478232 2.828035 21 H 3.724001 3.079641 4.197314 5.037391 3.613157 22 O 2.345903 1.280330 3.638889 4.445447 3.856347 23 H 3.207294 1.891670 4.389602 5.274743 4.562691 6 7 8 9 10 6 H 0.000000 7 C 3.478458 0.000000 8 H 4.347528 1.086828 0.000000 9 H 3.746618 1.088617 1.770019 0.000000 10 H 3.726912 1.088638 1.763483 1.767854 0.000000 11 C 2.801561 2.561999 2.817406 3.514251 2.771631 12 H 2.592464 3.160928 3.625862 4.063017 3.056488 13 H 3.138782 3.414673 3.513025 4.290364 3.800065 14 H 3.805630 2.532919 2.439027 3.604988 2.605955 15 C 2.749063 3.892572 4.214422 4.126528 4.720010 16 H 3.119675 4.265338 4.654202 4.218271 5.154327 17 H 3.712819 4.628954 4.740441 4.950608 5.484429 18 H 2.079860 4.201605 4.696205 4.515357 4.838369 19 O 3.976669 3.441172 3.854218 2.776180 4.369741 20 H 4.279414 3.793133 4.331381 2.933349 4.580268 21 H 4.772798 3.601649 3.760024 2.919040 4.591735 22 O 4.048544 2.734909 2.464793 3.040935 3.753901 23 H 4.639382 3.704562 3.386512 3.937199 4.726310 11 12 13 14 15 11 C 0.000000 12 H 1.086475 0.000000 13 H 1.090851 1.753218 0.000000 14 H 1.086060 1.786131 1.755348 0.000000 15 C 3.159824 3.752804 2.767368 3.994074 0.000000 16 H 4.072462 4.633968 3.818510 4.882161 1.093951 17 H 3.615654 4.290049 2.930190 4.331290 1.089735 18 H 3.056649 3.340144 2.679811 4.059323 1.083214 19 O 4.780147 5.420441 5.037283 5.275363 3.172880 20 H 5.384123 5.912313 5.761148 5.877861 3.972209 21 H 5.132697 5.897467 5.367416 5.464175 3.666999 22 O 2.989491 4.008404 2.922849 3.179557 2.379958 23 H 3.705118 4.715400 3.383712 3.930470 2.424533 16 17 18 19 20 16 H 0.000000 17 H 1.771024 0.000000 18 H 1.766097 1.783187 0.000000 19 O 2.540785 3.937045 3.838100 0.000000 20 H 3.288538 4.812747 4.490961 0.963009 0.000000 21 H 3.114171 4.252300 4.485749 0.962892 1.524148 22 O 2.800266 2.578262 3.263432 2.972890 3.857984 23 H 2.748636 2.252321 3.437299 3.298525 4.247064 21 22 23 21 H 0.000000 22 O 2.871637 0.000000 23 H 3.107336 0.972776 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0780268 1.5318207 1.3742240 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0792725809 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.0448740557 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000654 -0.002010 -0.000859 Rot= 1.000000 -0.000131 0.000134 -0.000267 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1535 862. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 695 501. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.144359441 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29565766D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26235 -19.14974 -10.36173 -10.23989 -10.21814 Alpha occ. eigenvalues -- -10.20130 -10.18504 -10.18110 -1.18539 -1.03445 Alpha occ. eigenvalues -- -0.88337 -0.80370 -0.73339 -0.72296 -0.70605 Alpha occ. eigenvalues -- -0.62291 -0.56480 -0.55466 -0.52672 -0.52413 Alpha occ. eigenvalues -- -0.47424 -0.46646 -0.44611 -0.44207 -0.43875 Alpha occ. eigenvalues -- -0.41974 -0.41531 -0.40718 -0.39247 -0.38292 Alpha occ. eigenvalues -- -0.36763 -0.36477 -0.33995 Alpha virt. eigenvalues -- -0.11024 -0.00665 0.02384 0.03893 0.05680 Alpha virt. eigenvalues -- 0.06592 0.07427 0.08166 0.08827 0.09546 Alpha virt. eigenvalues -- 0.09961 0.10481 0.10989 0.12464 0.12964 Alpha virt. eigenvalues -- 0.13536 0.14547 0.15019 0.16455 0.17302 Alpha virt. eigenvalues -- 0.18661 0.19885 0.21605 0.22367 0.22928 Alpha virt. eigenvalues -- 0.24653 0.25380 0.27042 0.27594 0.28639 Alpha virt. eigenvalues -- 0.30395 0.31377 0.31483 0.33531 0.35427 Alpha virt. eigenvalues -- 0.36052 0.37781 0.38220 0.38351 0.38966 Alpha virt. eigenvalues -- 0.39311 0.39793 0.41127 0.41256 0.42418 Alpha virt. eigenvalues -- 0.43202 0.43752 0.44360 0.44931 0.45586 Alpha virt. eigenvalues -- 0.46329 0.46557 0.47636 0.49444 0.49507 Alpha virt. eigenvalues -- 0.50666 0.51031 0.52115 0.53448 0.54085 Alpha virt. eigenvalues -- 0.54272 0.56828 0.57930 0.59821 0.60195 Alpha virt. eigenvalues -- 0.62918 0.63359 0.65429 0.68842 0.70457 Alpha virt. eigenvalues -- 0.72493 0.74890 0.75923 0.78349 0.79366 Alpha virt. eigenvalues -- 0.80122 0.81230 0.81530 0.83275 0.84350 Alpha virt. eigenvalues -- 0.85333 0.88245 0.89026 0.89948 0.90619 Alpha virt. eigenvalues -- 0.91063 0.92766 0.93707 0.95290 0.97050 Alpha virt. eigenvalues -- 0.97208 0.97691 0.98444 1.01269 1.02666 Alpha virt. eigenvalues -- 1.03315 1.04996 1.05873 1.07469 1.07508 Alpha virt. eigenvalues -- 1.08230 1.10707 1.11145 1.14706 1.15109 Alpha virt. eigenvalues -- 1.17032 1.18171 1.19178 1.19984 1.20967 Alpha virt. eigenvalues -- 1.22784 1.23513 1.24429 1.25188 1.25995 Alpha virt. eigenvalues -- 1.27044 1.29656 1.30440 1.31202 1.32840 Alpha virt. eigenvalues -- 1.33576 1.34520 1.38424 1.39258 1.40168 Alpha virt. eigenvalues -- 1.42379 1.42609 1.42964 1.45734 1.46282 Alpha virt. eigenvalues -- 1.47428 1.47883 1.49535 1.51920 1.52304 Alpha virt. eigenvalues -- 1.53791 1.54229 1.55375 1.56676 1.57075 Alpha virt. eigenvalues -- 1.59402 1.60502 1.61521 1.61941 1.65018 Alpha virt. eigenvalues -- 1.66575 1.67122 1.69653 1.70773 1.74496 Alpha virt. eigenvalues -- 1.76371 1.77746 1.78495 1.81355 1.85526 Alpha virt. eigenvalues -- 1.89234 1.90001 1.91830 1.93515 1.96095 Alpha virt. eigenvalues -- 1.96867 2.00778 2.01946 2.03808 2.06117 Alpha virt. eigenvalues -- 2.08145 2.14245 2.16718 2.18873 2.20152 Alpha virt. eigenvalues -- 2.23139 2.25411 2.27933 2.31939 2.36145 Alpha virt. eigenvalues -- 2.38438 2.42281 2.44856 2.47046 2.48951 Alpha virt. eigenvalues -- 2.50159 2.50281 2.51785 2.55016 2.56864 Alpha virt. eigenvalues -- 2.57406 2.58810 2.59966 2.61697 2.64472 Alpha virt. eigenvalues -- 2.65512 2.67215 2.68749 2.72481 2.73345 Alpha virt. eigenvalues -- 2.73879 2.75235 2.77494 2.78731 2.79275 Alpha virt. eigenvalues -- 2.80948 2.82249 2.84330 2.85408 2.87157 Alpha virt. eigenvalues -- 2.88925 2.90041 2.91644 2.92894 2.93233 Alpha virt. eigenvalues -- 2.94496 2.96461 2.96906 2.97962 3.00767 Alpha virt. eigenvalues -- 3.01425 3.02847 3.03895 3.05832 3.06730 Alpha virt. eigenvalues -- 3.07129 3.08306 3.10137 3.11948 3.14067 Alpha virt. eigenvalues -- 3.16286 3.17186 3.17963 3.19450 3.20430 Alpha virt. eigenvalues -- 3.20896 3.21877 3.25176 3.25730 3.26951 Alpha virt. eigenvalues -- 3.27653 3.28171 3.29003 3.30139 3.31651 Alpha virt. eigenvalues -- 3.32385 3.34321 3.34807 3.35955 3.36698 Alpha virt. eigenvalues -- 3.37450 3.37898 3.40797 3.41342 3.41866 Alpha virt. eigenvalues -- 3.43792 3.45406 3.46997 3.48032 3.49067 Alpha virt. eigenvalues -- 3.49714 3.51028 3.52198 3.54009 3.55347 Alpha virt. eigenvalues -- 3.56580 3.57580 3.59652 3.60296 3.61819 Alpha virt. eigenvalues -- 3.63487 3.63621 3.65560 3.66531 3.67809 Alpha virt. eigenvalues -- 3.68196 3.71027 3.72169 3.73406 3.74825 Alpha virt. eigenvalues -- 3.76154 3.77255 3.79566 3.80936 3.82190 Alpha virt. eigenvalues -- 3.84686 3.85830 3.88230 3.88957 3.89408 Alpha virt. eigenvalues -- 3.91433 3.93804 3.94223 3.95258 3.97306 Alpha virt. eigenvalues -- 3.97910 3.98767 4.00333 4.01708 4.03253 Alpha virt. eigenvalues -- 4.04866 4.05826 4.06366 4.08456 4.08736 Alpha virt. eigenvalues -- 4.09378 4.10004 4.10882 4.11518 4.13092 Alpha virt. eigenvalues -- 4.13134 4.14734 4.15473 4.16016 4.17035 Alpha virt. eigenvalues -- 4.17167 4.19125 4.19597 4.21003 4.23077 Alpha virt. eigenvalues -- 4.23621 4.24982 4.26776 4.29675 4.31790 Alpha virt. eigenvalues -- 4.33490 4.35208 4.37241 4.38686 4.40722 Alpha virt. eigenvalues -- 4.44312 4.47941 4.51078 4.51471 4.53178 Alpha virt. eigenvalues -- 4.53852 4.55692 4.56897 4.58066 4.62390 Alpha virt. eigenvalues -- 4.63947 4.64210 4.65585 4.67231 4.67807 Alpha virt. eigenvalues -- 4.70228 4.70428 4.71217 4.72446 4.73061 Alpha virt. eigenvalues -- 4.75646 4.77032 4.81037 4.82217 4.82598 Alpha virt. eigenvalues -- 4.83925 4.86953 4.89570 4.93696 4.97644 Alpha virt. eigenvalues -- 5.03652 5.07735 5.10112 5.11939 5.13481 Alpha virt. eigenvalues -- 5.15595 5.17008 5.18881 5.21118 5.22338 Alpha virt. eigenvalues -- 5.22935 5.23695 5.25155 5.27643 5.30746 Alpha virt. eigenvalues -- 5.31418 5.32858 5.34061 5.36080 5.38486 Alpha virt. eigenvalues -- 5.38926 5.40682 5.42210 5.43368 5.45750 Alpha virt. eigenvalues -- 5.46879 5.48186 5.49120 5.54758 5.56828 Alpha virt. eigenvalues -- 5.58563 5.60933 5.62775 5.64507 5.64700 Alpha virt. eigenvalues -- 5.67861 5.69871 5.70766 5.73364 5.75444 Alpha virt. eigenvalues -- 5.91128 5.97697 6.09997 6.12200 6.38086 Alpha virt. eigenvalues -- 6.39524 6.41589 6.51946 6.53251 6.55549 Alpha virt. eigenvalues -- 6.60950 6.71336 6.75342 6.78286 6.80656 Alpha virt. eigenvalues -- 6.88399 7.02348 7.36562 7.37394 7.39128 Alpha virt. eigenvalues -- 7.44420 7.66508 22.84815 23.08573 23.54696 Alpha virt. eigenvalues -- 23.65293 23.70334 23.78745 43.72360 44.08631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974213 0.261483 0.315365 -0.037010 -0.040759 -0.017424 2 C 0.261483 4.892645 -0.024749 0.010688 -0.004236 -0.013787 3 C 0.315365 -0.024749 4.898238 0.412138 0.418781 0.406061 4 H -0.037010 0.010688 0.412138 0.563688 -0.019863 -0.021798 5 H -0.040759 -0.004236 0.418781 -0.019863 0.548109 -0.018033 6 H -0.017424 -0.013787 0.406061 -0.021798 -0.018033 0.556370 7 C 0.318341 -0.049414 -0.057698 -0.010979 -0.006635 0.009188 8 H -0.006730 -0.021764 0.008372 0.000026 -0.000079 -0.000382 9 H -0.050229 -0.001671 -0.006999 -0.000290 0.003043 0.000046 10 H -0.044920 0.013696 -0.008806 0.002757 0.000296 0.000060 11 C 0.274002 0.005254 -0.031334 -0.007518 0.006575 -0.005832 12 H -0.034370 0.002381 -0.010960 0.002412 0.000292 -0.000354 13 H -0.040040 0.005182 0.000412 0.000121 -0.000325 0.001031 14 H -0.031083 -0.003020 0.006480 0.000298 -0.000329 -0.000171 15 C -0.046412 0.315462 -0.017441 0.000177 -0.001115 -0.000074 16 H 0.002626 -0.023233 0.000573 0.000061 -0.000088 -0.000600 17 H 0.002836 -0.024487 0.001052 0.000003 -0.000067 0.000159 18 H 0.014867 -0.042666 -0.009007 0.000340 0.000059 -0.000116 19 O -0.017503 0.035237 -0.008177 0.000199 0.008648 0.000100 20 H 0.001057 -0.002901 0.000130 -0.000030 -0.000736 0.000007 21 H -0.000787 -0.002873 0.000616 -0.000026 -0.000455 -0.000009 22 O -0.072444 0.419324 0.002002 -0.000167 0.000139 -0.000046 23 H 0.012029 -0.034977 -0.000553 0.000031 -0.000025 -0.000012 7 8 9 10 11 12 1 C 0.318341 -0.006730 -0.050229 -0.044920 0.274002 -0.034370 2 C -0.049414 -0.021764 -0.001671 0.013696 0.005254 0.002381 3 C -0.057698 0.008372 -0.006999 -0.008806 -0.031334 -0.010960 4 H -0.010979 0.000026 -0.000290 0.002757 -0.007518 0.002412 5 H -0.006635 -0.000079 0.003043 0.000296 0.006575 0.000292 6 H 0.009188 -0.000382 0.000046 0.000060 -0.005832 -0.000354 7 C 4.917189 0.399640 0.411621 0.416207 -0.029675 0.001016 8 H 0.399640 0.554772 -0.020352 -0.020046 -0.006366 0.000049 9 H 0.411621 -0.020352 0.560365 -0.016863 0.005837 -0.000303 10 H 0.416207 -0.020046 -0.016863 0.553548 -0.005664 0.000763 11 C -0.029675 -0.006366 0.005837 -0.005664 4.872879 0.408728 12 H 0.001016 0.000049 -0.000303 0.000763 0.408728 0.553807 13 H 0.005565 0.000210 -0.000356 0.000096 0.398269 -0.016196 14 H -0.012598 0.002183 0.000280 -0.000225 0.416240 -0.020644 15 C 0.003579 -0.000844 0.002555 -0.000016 -0.003472 -0.000615 16 H -0.000113 -0.000000 -0.000307 -0.000024 0.001240 -0.000020 17 H -0.000402 -0.000004 -0.000026 0.000016 -0.002042 0.000136 18 H 0.000632 -0.000030 -0.000079 -0.000046 -0.001702 -0.000067 19 O -0.008826 -0.000504 0.019088 0.000509 -0.000224 -0.000003 20 H -0.000757 -0.000004 0.000676 0.000011 0.000001 -0.000000 21 H -0.000297 0.000049 0.000258 0.000008 0.000016 -0.000001 22 O -0.001143 0.007467 0.000257 0.000107 -0.000071 0.000242 23 H -0.000529 -0.000266 -0.000168 0.000013 -0.000994 0.000060 13 14 15 16 17 18 1 C -0.040040 -0.031083 -0.046412 0.002626 0.002836 0.014867 2 C 0.005182 -0.003020 0.315462 -0.023233 -0.024487 -0.042666 3 C 0.000412 0.006480 -0.017441 0.000573 0.001052 -0.009007 4 H 0.000121 0.000298 0.000177 0.000061 0.000003 0.000340 5 H -0.000325 -0.000329 -0.001115 -0.000088 -0.000067 0.000059 6 H 0.001031 -0.000171 -0.000074 -0.000600 0.000159 -0.000116 7 C 0.005565 -0.012598 0.003579 -0.000113 -0.000402 0.000632 8 H 0.000210 0.002183 -0.000844 -0.000000 -0.000004 -0.000030 9 H -0.000356 0.000280 0.002555 -0.000307 -0.000026 -0.000079 10 H 0.000096 -0.000225 -0.000016 -0.000024 0.000016 -0.000046 11 C 0.398269 0.416240 -0.003472 0.001240 -0.002042 -0.001702 12 H -0.016196 -0.020644 -0.000615 -0.000020 0.000136 -0.000067 13 H 0.551394 -0.017007 -0.003503 0.000307 -0.001359 0.000006 14 H -0.017007 0.538046 0.000240 -0.000033 0.000133 -0.000043 15 C -0.003503 0.000240 4.864175 0.371954 0.401768 0.411399 16 H 0.000307 -0.000033 0.371954 0.489088 -0.009036 -0.009590 17 H -0.001359 0.000133 0.401768 -0.009036 0.511492 -0.016832 18 H 0.000006 -0.000043 0.411399 -0.009590 -0.016832 0.526542 19 O -0.000003 -0.000013 -0.022263 0.020403 0.000530 0.000176 20 H -0.000000 0.000001 0.001636 -0.001000 -0.000024 -0.000008 21 H 0.000001 -0.000000 0.001700 -0.001452 -0.000076 -0.000006 22 O -0.000574 0.001029 -0.048646 -0.001955 -0.004013 0.003345 23 H -0.000125 0.000015 -0.007610 0.000441 0.004624 0.000508 19 20 21 22 23 1 C -0.017503 0.001057 -0.000787 -0.072444 0.012029 2 C 0.035237 -0.002901 -0.002873 0.419324 -0.034977 3 C -0.008177 0.000130 0.000616 0.002002 -0.000553 4 H 0.000199 -0.000030 -0.000026 -0.000167 0.000031 5 H 0.008648 -0.000736 -0.000455 0.000139 -0.000025 6 H 0.000100 0.000007 -0.000009 -0.000046 -0.000012 7 C -0.008826 -0.000757 -0.000297 -0.001143 -0.000529 8 H -0.000504 -0.000004 0.000049 0.007467 -0.000266 9 H 0.019088 0.000676 0.000258 0.000257 -0.000168 10 H 0.000509 0.000011 0.000008 0.000107 0.000013 11 C -0.000224 0.000001 0.000016 -0.000071 -0.000994 12 H -0.000003 -0.000000 -0.000001 0.000242 0.000060 13 H -0.000003 -0.000000 0.000001 -0.000574 -0.000125 14 H -0.000013 0.000001 -0.000000 0.001029 0.000015 15 C -0.022263 0.001636 0.001700 -0.048646 -0.007610 16 H 0.020403 -0.001000 -0.001452 -0.001955 0.000441 17 H 0.000530 -0.000024 -0.000076 -0.004013 0.004624 18 H 0.000176 -0.000008 -0.000006 0.003345 0.000508 19 O 7.772883 0.314468 0.307827 -0.008593 0.000116 20 H 0.314468 0.473257 -0.011606 0.000421 0.000016 21 H 0.307827 -0.011606 0.469709 0.003031 -0.000165 22 O -0.008593 0.000421 0.003031 7.523391 0.321922 23 H 0.000116 0.000016 -0.000165 0.321922 0.435965 Mulliken charges: 1 1 C 0.262892 2 C 0.288428 3 C -0.294497 4 H 0.104744 5 H 0.106801 6 H 0.105616 7 C -0.303912 8 H 0.104604 9 H 0.093618 10 H 0.108523 11 C -0.294148 12 H 0.113648 13 H 0.116895 14 H 0.120219 15 C -0.222633 16 H 0.160760 17 H 0.135620 18 H 0.122318 19 O -0.414075 20 H 0.225384 21 H 0.234538 22 O -0.145026 23 H 0.269684 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262892 2 C 0.288428 3 C 0.022663 7 C 0.002834 11 C 0.056614 15 C 0.196064 19 O 0.045847 22 O 0.124658 Electronic spatial extent (au): = 1119.5268 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1331 Y= -4.3903 Z= -1.0988 Tot= 4.6655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8068 YY= -33.5797 ZZ= -44.0401 XY= -0.0951 XZ= 3.3199 YZ= 3.7197 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6687 YY= 3.8959 ZZ= -6.5646 XY= -0.0951 XZ= 3.3199 YZ= 3.7197 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0245 YYY= -22.7149 ZZZ= 11.4711 XYY= 2.6817 XXY= 7.0126 XXZ= -4.1018 XZZ= -2.4991 YZZ= -5.9055 YYZ= -5.5671 XYZ= -5.8768 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.3715 YYYY= -401.6198 ZZZZ= -323.5119 XXXY= -55.1725 XXXZ= 18.2198 YYYX= -43.4579 YYYZ= 39.7520 ZZZX= 2.1154 ZZZY= 17.4598 XXYY= -172.2284 XXZZ= -132.5140 YYZZ= -114.6741 XXYZ= 17.9134 YYXZ= 6.3193 ZZXY= -7.7655 N-N= 4.350448740557D+02 E-N=-1.762973605971D+03 KE= 3.860950795002D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.789 4.876 115.380 1.371 3.016 113.759 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32129. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227147 -0.000069187 -0.000027592 2 6 0.000069173 -0.000108765 -0.000074252 3 6 0.000035620 -0.000244875 0.000016646 4 1 -0.000331221 -0.000148216 0.000023441 5 1 0.000069319 -0.000662310 0.000101944 6 1 0.000310020 -0.000151136 -0.000072613 7 6 0.000162365 -0.000126433 -0.000068160 8 1 0.000368331 -0.000077833 -0.000025313 9 1 0.000148049 -0.000342788 -0.000202792 10 1 -0.000020099 -0.000060640 -0.000007330 11 6 0.000357419 0.000417588 0.000170059 12 1 -0.000202003 0.001226475 -0.000672289 13 1 0.000548478 0.000964255 0.000990311 14 1 0.000165715 -0.000262578 -0.000058281 15 6 -0.000223856 -0.000113137 -0.000058531 16 1 -0.000240315 0.000468748 0.000017471 17 1 -0.000780134 -0.000258598 -0.000118955 18 1 0.000059405 -0.000351889 -0.000136092 19 8 -0.000270904 -0.000312331 -0.000295851 20 1 0.001048932 -0.000137043 0.000433569 21 1 -0.000574163 0.000324660 0.000108233 22 8 -0.000173800 -0.000091623 -0.000052242 23 1 -0.000753479 0.000117656 0.000008619 ------------------------------------------------------------------- Cartesian Forces: Max 0.001226475 RMS 0.000374538 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 29 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 2.89857 # OF POINTS ALONG THE PATH = 29 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443550 0.564431 -0.097610 2 6 0 0.102851 -0.873039 -0.192170 3 6 0 0.033233 1.195705 1.237837 4 1 0 0.413381 2.215871 1.255050 5 1 0 -1.050441 1.231028 1.330433 6 1 0 0.444637 0.678321 2.100887 7 6 0 -0.111758 1.395698 -1.257551 8 1 0 0.134518 0.967053 -2.225486 9 1 0 -1.193829 1.481192 -1.174771 10 1 0 0.320306 2.393549 -1.205622 11 6 0 2.020614 0.454041 -0.199649 12 1 0 2.465191 1.122752 0.532573 13 1 0 2.402958 -0.547579 0.001468 14 1 0 2.332086 0.728365 -1.203443 15 6 0 0.112163 -1.797934 0.954263 16 1 0 -0.935336 -1.970544 1.218789 17 1 0 0.559745 -2.753430 0.682043 18 1 0 0.617539 -1.377500 1.815196 19 8 0 -2.643274 -0.610088 -0.058634 20 1 0 -3.322038 0.019498 0.205961 21 1 0 -2.894639 -0.879710 -0.948164 22 8 0 -0.082047 -1.334619 -1.371654 23 1 0 -0.169411 -2.303061 -1.399748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480317 0.000000 3 C 1.533064 2.515844 0.000000 4 H 2.134913 3.425236 1.088828 0.000000 5 H 2.171558 2.841742 1.088196 1.765891 0.000000 6 H 2.201445 2.789560 1.087104 1.755129 1.770407 7 C 1.531286 2.515604 2.507585 2.694739 2.757880 8 H 2.187570 2.742502 3.472341 3.708294 3.757442 9 H 2.163732 2.861694 2.721739 3.004481 2.521744 10 H 2.142090 3.427093 2.736373 2.468834 3.108372 11 C 1.584212 2.332169 2.562443 2.793455 3.517988 12 H 2.189950 3.176331 2.533207 2.434503 3.606656 13 H 2.255141 2.331074 3.191119 3.628573 4.105551 14 H 2.194609 2.925176 3.385702 3.455183 4.256135 15 C 2.607110 1.473033 3.008076 4.036315 3.266154 16 H 3.171803 2.067162 3.311137 4.398457 3.205585 17 H 3.410214 2.123410 4.022660 5.004369 4.346149 18 H 2.731336 2.132816 2.701137 3.642494 3.133938 19 O 3.302954 2.761916 3.479285 4.365198 2.802915 20 H 3.816905 3.561600 3.702172 4.458475 2.809341 21 H 3.735304 3.091362 4.202188 5.037834 3.612241 22 O 2.346451 1.280010 3.636657 4.444210 3.849884 23 H 3.208395 1.891384 4.386261 5.273362 4.551910 6 7 8 9 10 6 H 0.000000 7 C 3.478982 0.000000 8 H 4.347073 1.086870 0.000000 9 H 3.749548 1.088595 1.769985 0.000000 10 H 3.726992 1.088614 1.763385 1.768035 0.000000 11 C 2.797583 2.559861 2.815059 3.512627 2.768524 12 H 2.596106 3.149557 3.614300 4.053631 3.039207 13 H 3.121764 3.418369 3.521257 4.293754 3.800623 14 H 3.805728 2.533897 2.435333 3.605502 2.611532 15 C 2.749023 3.891214 4.213841 4.122023 4.719847 16 H 3.114307 4.259358 4.651570 4.208377 5.147787 17 H 3.715277 4.629061 4.740943 4.945180 5.487440 18 H 2.082766 4.202889 4.696525 4.515870 4.840919 19 O 3.982302 3.445164 3.859891 2.778509 4.372668 20 H 4.267626 3.787043 4.331002 2.927840 4.571144 21 H 4.782775 3.607995 3.770661 2.918556 4.595256 22 O 4.048193 2.732862 2.464473 3.033746 3.753490 23 H 4.638980 3.701940 3.386424 3.926910 4.726061 11 12 13 14 15 11 C 0.000000 12 H 1.086725 0.000000 13 H 1.090815 1.753839 0.000000 14 H 1.086219 1.785220 1.756379 0.000000 15 C 3.169399 3.774251 2.778299 3.995740 0.000000 16 H 4.077772 4.647898 3.827651 4.881329 1.094086 17 H 3.633096 4.321788 2.954047 4.338104 1.089681 18 H 3.063130 3.363064 2.676957 4.060360 1.083224 19 O 4.785824 5.426664 5.046977 5.277902 3.166919 20 H 5.375619 5.900497 5.756646 5.870096 3.956861 21 H 5.147707 5.910179 5.392276 5.474461 3.674673 22 O 2.999014 4.019101 2.946208 3.179974 2.379552 23 H 3.719954 4.734045 3.414997 3.935170 2.424006 16 17 18 19 20 16 H 0.000000 17 H 1.770953 0.000000 18 H 1.766019 1.783412 0.000000 19 O 2.529763 3.924519 3.838367 0.000000 20 H 3.268399 4.794166 4.479007 0.962865 0.000000 21 H 3.118408 4.254547 4.496593 0.962883 1.524221 22 O 2.800518 2.577323 3.263016 2.967972 3.849681 23 H 2.748444 2.251301 3.436832 3.284014 4.232214 21 22 23 21 H 0.000000 22 O 2.880445 0.000000 23 H 3.107527 0.972780 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0835983 1.5277454 1.3735520 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0453412063 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.0109439539 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000685 -0.001877 -0.000913 Rot= 1.000000 -0.000151 0.000133 -0.000249 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1552. Iteration 1 A*A^-1 deviation from orthogonality is 3.39D-15 for 1549 829. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1560. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 272 248. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.144650881 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29399262D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.34D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.49D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.10D-04 2.41D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.80D-07 1.09D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.45D-09 4.16D-06. 48 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.60D-12 1.45D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.53D-15 3.52D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26254 -19.14982 -10.36174 -10.23973 -10.21809 Alpha occ. eigenvalues -- -10.20093 -10.18508 -10.18107 -1.18558 -1.03458 Alpha occ. eigenvalues -- -0.88316 -0.80374 -0.73337 -0.72267 -0.70611 Alpha occ. eigenvalues -- -0.62285 -0.56486 -0.55468 -0.52669 -0.52431 Alpha occ. eigenvalues -- -0.47404 -0.46631 -0.44625 -0.44215 -0.43871 Alpha occ. eigenvalues -- -0.41971 -0.41518 -0.40720 -0.39239 -0.38276 Alpha occ. eigenvalues -- -0.36751 -0.36487 -0.34007 Alpha virt. eigenvalues -- -0.11055 -0.00665 0.02383 0.03887 0.05689 Alpha virt. eigenvalues -- 0.06619 0.07418 0.08163 0.08824 0.09564 Alpha virt. eigenvalues -- 0.09984 0.10484 0.10980 0.12438 0.13037 Alpha virt. eigenvalues -- 0.13566 0.14532 0.15029 0.16503 0.17295 Alpha virt. eigenvalues -- 0.18662 0.19844 0.21634 0.22317 0.22960 Alpha virt. eigenvalues -- 0.24679 0.25394 0.27067 0.27599 0.28586 Alpha virt. eigenvalues -- 0.30398 0.31377 0.31472 0.33499 0.35482 Alpha virt. eigenvalues -- 0.36097 0.37754 0.38265 0.38308 0.38967 Alpha virt. eigenvalues -- 0.39295 0.39729 0.41095 0.41252 0.42423 Alpha virt. eigenvalues -- 0.43210 0.43809 0.44380 0.44906 0.45551 Alpha virt. eigenvalues -- 0.46331 0.46573 0.47640 0.49445 0.49515 Alpha virt. eigenvalues -- 0.50635 0.51027 0.52134 0.53542 0.54101 Alpha virt. eigenvalues -- 0.54256 0.56842 0.57942 0.59752 0.60163 Alpha virt. eigenvalues -- 0.62865 0.63247 0.65554 0.68859 0.70446 Alpha virt. eigenvalues -- 0.72664 0.74988 0.75992 0.78263 0.79379 Alpha virt. eigenvalues -- 0.80124 0.81240 0.81437 0.83149 0.84309 Alpha virt. eigenvalues -- 0.85244 0.88099 0.89020 0.89845 0.90540 Alpha virt. eigenvalues -- 0.91035 0.92779 0.93694 0.95309 0.96993 Alpha virt. eigenvalues -- 0.97298 0.97715 0.98475 1.01238 1.02739 Alpha virt. eigenvalues -- 1.03361 1.04990 1.06046 1.07509 1.07562 Alpha virt. eigenvalues -- 1.08202 1.10701 1.11326 1.14693 1.15061 Alpha virt. eigenvalues -- 1.17032 1.18163 1.19049 1.19949 1.21061 Alpha virt. eigenvalues -- 1.22745 1.23446 1.24420 1.25164 1.25797 Alpha virt. eigenvalues -- 1.27141 1.29689 1.30474 1.31109 1.32833 Alpha virt. eigenvalues -- 1.33600 1.34525 1.38321 1.39225 1.40150 Alpha virt. eigenvalues -- 1.42311 1.42613 1.43071 1.45681 1.46158 Alpha virt. eigenvalues -- 1.47487 1.47943 1.49488 1.51862 1.52351 Alpha virt. eigenvalues -- 1.53827 1.54203 1.55474 1.56732 1.57024 Alpha virt. eigenvalues -- 1.59388 1.60421 1.61524 1.61946 1.65024 Alpha virt. eigenvalues -- 1.66629 1.67132 1.69661 1.70916 1.74502 Alpha virt. eigenvalues -- 1.76368 1.77776 1.78599 1.81546 1.85595 Alpha virt. eigenvalues -- 1.89079 1.89780 1.91894 1.93446 1.96043 Alpha virt. eigenvalues -- 1.96808 2.00681 2.01966 2.03680 2.06190 Alpha virt. eigenvalues -- 2.08084 2.14323 2.16580 2.18924 2.20105 Alpha virt. eigenvalues -- 2.23115 2.25443 2.27743 2.31790 2.35999 Alpha virt. eigenvalues -- 2.38263 2.42265 2.44852 2.47203 2.49077 Alpha virt. eigenvalues -- 2.49955 2.50235 2.51732 2.55093 2.56843 Alpha virt. eigenvalues -- 2.57328 2.58649 2.60004 2.61604 2.64466 Alpha virt. eigenvalues -- 2.65578 2.67283 2.68708 2.72582 2.73324 Alpha virt. eigenvalues -- 2.73833 2.75287 2.77485 2.78778 2.79320 Alpha virt. eigenvalues -- 2.80923 2.82194 2.84333 2.85374 2.87085 Alpha virt. eigenvalues -- 2.89001 2.90185 2.91630 2.92780 2.93073 Alpha virt. eigenvalues -- 2.94386 2.96475 2.96816 2.97886 3.00817 Alpha virt. eigenvalues -- 3.01280 3.02881 3.03973 3.05859 3.06800 Alpha virt. eigenvalues -- 3.07140 3.08374 3.10090 3.11897 3.14005 Alpha virt. eigenvalues -- 3.16318 3.17150 3.18001 3.19405 3.20405 Alpha virt. eigenvalues -- 3.20794 3.21878 3.25063 3.25752 3.26856 Alpha virt. eigenvalues -- 3.27580 3.28194 3.29048 3.30063 3.31890 Alpha virt. eigenvalues -- 3.32339 3.34277 3.34748 3.35951 3.36644 Alpha virt. eigenvalues -- 3.37405 3.37884 3.40781 3.41430 3.41949 Alpha virt. eigenvalues -- 3.43878 3.45500 3.46869 3.47985 3.49075 Alpha virt. eigenvalues -- 3.49735 3.51117 3.52132 3.53941 3.55318 Alpha virt. eigenvalues -- 3.56528 3.57608 3.59483 3.60074 3.61693 Alpha virt. eigenvalues -- 3.63485 3.63597 3.65650 3.66571 3.67862 Alpha virt. eigenvalues -- 3.68224 3.70934 3.72064 3.73421 3.74848 Alpha virt. eigenvalues -- 3.76185 3.77238 3.79568 3.80772 3.82212 Alpha virt. eigenvalues -- 3.84640 3.85954 3.88405 3.88889 3.89536 Alpha virt. eigenvalues -- 3.91326 3.93762 3.94214 3.95288 3.97211 Alpha virt. eigenvalues -- 3.97862 3.98752 4.00354 4.01859 4.03327 Alpha virt. eigenvalues -- 4.04863 4.05665 4.06344 4.08487 4.08812 Alpha virt. eigenvalues -- 4.09343 4.10096 4.10859 4.11542 4.13176 Alpha virt. eigenvalues -- 4.13398 4.14804 4.15533 4.15928 4.16967 Alpha virt. eigenvalues -- 4.17249 4.19016 4.19602 4.21071 4.23024 Alpha virt. eigenvalues -- 4.23617 4.25052 4.26725 4.29684 4.31817 Alpha virt. eigenvalues -- 4.33559 4.35188 4.37287 4.38573 4.40746 Alpha virt. eigenvalues -- 4.44364 4.47826 4.51040 4.51636 4.52786 Alpha virt. eigenvalues -- 4.53760 4.55517 4.56893 4.58024 4.62399 Alpha virt. eigenvalues -- 4.63887 4.64275 4.65615 4.67298 4.67904 Alpha virt. eigenvalues -- 4.70255 4.70338 4.71284 4.72474 4.73111 Alpha virt. eigenvalues -- 4.75543 4.76999 4.81000 4.82095 4.82517 Alpha virt. eigenvalues -- 4.83916 4.86936 4.89406 4.93802 4.97693 Alpha virt. eigenvalues -- 5.03472 5.07637 5.10091 5.11984 5.13419 Alpha virt. eigenvalues -- 5.15631 5.17036 5.18931 5.21128 5.22358 Alpha virt. eigenvalues -- 5.22921 5.23690 5.25025 5.27772 5.30741 Alpha virt. eigenvalues -- 5.31476 5.33018 5.34057 5.36148 5.38446 Alpha virt. eigenvalues -- 5.38799 5.40540 5.42242 5.43248 5.45835 Alpha virt. eigenvalues -- 5.46950 5.48085 5.49169 5.54671 5.56800 Alpha virt. eigenvalues -- 5.58604 5.60884 5.62810 5.64569 5.64731 Alpha virt. eigenvalues -- 5.67720 5.69964 5.70757 5.73408 5.75452 Alpha virt. eigenvalues -- 5.91271 5.97605 6.10033 6.12170 6.38021 Alpha virt. eigenvalues -- 6.39582 6.41584 6.51990 6.53237 6.55463 Alpha virt. eigenvalues -- 6.61028 6.71366 6.75253 6.78265 6.80726 Alpha virt. eigenvalues -- 6.88283 7.02354 7.36488 7.37346 7.39163 Alpha virt. eigenvalues -- 7.44494 7.66461 22.84667 23.08393 23.54575 Alpha virt. eigenvalues -- 23.65212 23.70188 23.78751 43.72339 44.08504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970624 0.263492 0.314754 -0.036890 -0.040768 -0.017422 2 C 0.263492 4.892152 -0.024368 0.010694 -0.004064 -0.013948 3 C 0.314754 -0.024368 4.898595 0.411870 0.418812 0.406272 4 H -0.036890 0.010694 0.411870 0.563909 -0.019802 -0.021808 5 H -0.040768 -0.004064 0.418812 -0.019802 0.547827 -0.018024 6 H -0.017422 -0.013948 0.406272 -0.021808 -0.018024 0.556140 7 C 0.318762 -0.049819 -0.057142 -0.010858 -0.006681 0.009149 8 H -0.006797 -0.021755 0.008338 0.000028 -0.000082 -0.000382 9 H -0.049424 -0.002125 -0.007018 -0.000288 0.003044 0.000044 10 H -0.044900 0.013677 -0.008750 0.002760 0.000309 0.000061 11 C 0.274411 0.005391 -0.031650 -0.007657 0.006615 -0.005820 12 H -0.034657 0.002490 -0.010922 0.002519 0.000297 -0.000417 13 H -0.039490 0.004932 0.000195 0.000124 -0.000323 0.001076 14 H -0.030996 -0.003174 0.006592 0.000280 -0.000331 -0.000169 15 C -0.045619 0.313949 -0.017634 0.000168 -0.001192 0.000033 16 H 0.002247 -0.022479 0.000596 0.000063 -0.000111 -0.000620 17 H 0.002940 -0.024679 0.001041 0.000002 -0.000067 0.000161 18 H 0.014775 -0.042582 -0.008975 0.000338 0.000056 -0.000164 19 O -0.016245 0.034078 -0.008165 0.000196 0.008545 0.000105 20 H 0.001022 -0.002824 0.000123 -0.000030 -0.000725 0.000007 21 H -0.000769 -0.002855 0.000604 -0.000025 -0.000445 -0.000009 22 O -0.072496 0.419706 0.002046 -0.000166 0.000142 -0.000049 23 H 0.012038 -0.035126 -0.000561 0.000031 -0.000024 -0.000012 7 8 9 10 11 12 1 C 0.318762 -0.006797 -0.049424 -0.044900 0.274411 -0.034657 2 C -0.049819 -0.021755 -0.002125 0.013677 0.005391 0.002490 3 C -0.057142 0.008338 -0.007018 -0.008750 -0.031650 -0.010922 4 H -0.010858 0.000028 -0.000288 0.002760 -0.007657 0.002519 5 H -0.006681 -0.000082 0.003044 0.000309 0.006615 0.000297 6 H 0.009149 -0.000382 0.000044 0.000061 -0.005820 -0.000417 7 C 4.917128 0.399747 0.411274 0.416152 -0.030196 0.000760 8 H 0.399747 0.555042 -0.020338 -0.020049 -0.006495 0.000060 9 H 0.411274 -0.020338 0.560182 -0.016783 0.005899 -0.000304 10 H 0.416152 -0.020049 -0.016783 0.553495 -0.005629 0.000791 11 C -0.030196 -0.006495 0.005899 -0.005629 4.873302 0.408903 12 H 0.000760 0.000060 -0.000304 0.000791 0.408903 0.554368 13 H 0.005732 0.000195 -0.000355 0.000094 0.398271 -0.016224 14 H -0.012616 0.002263 0.000276 -0.000264 0.416363 -0.020757 15 C 0.003523 -0.000854 0.002598 -0.000014 -0.003559 -0.000591 16 H -0.000097 -0.000001 -0.000314 -0.000024 0.001225 -0.000018 17 H -0.000404 -0.000003 -0.000025 0.000016 -0.001946 0.000127 18 H 0.000635 -0.000030 -0.000080 -0.000046 -0.001764 -0.000052 19 O -0.009020 -0.000485 0.019062 0.000505 -0.000215 -0.000002 20 H -0.000769 -0.000004 0.000679 0.000010 0.000002 -0.000000 21 H -0.000319 0.000046 0.000295 0.000008 0.000014 -0.000001 22 O -0.001170 0.007417 0.000246 0.000111 0.000158 0.000222 23 H -0.000531 -0.000266 -0.000171 0.000012 -0.000945 0.000058 13 14 15 16 17 18 1 C -0.039490 -0.030996 -0.045619 0.002247 0.002940 0.014775 2 C 0.004932 -0.003174 0.313949 -0.022479 -0.024679 -0.042582 3 C 0.000195 0.006592 -0.017634 0.000596 0.001041 -0.008975 4 H 0.000124 0.000280 0.000168 0.000063 0.000002 0.000338 5 H -0.000323 -0.000331 -0.001192 -0.000111 -0.000067 0.000056 6 H 0.001076 -0.000169 0.000033 -0.000620 0.000161 -0.000164 7 C 0.005732 -0.012616 0.003523 -0.000097 -0.000404 0.000635 8 H 0.000195 0.002263 -0.000854 -0.000001 -0.000003 -0.000030 9 H -0.000355 0.000276 0.002598 -0.000314 -0.000025 -0.000080 10 H 0.000094 -0.000264 -0.000014 -0.000024 0.000016 -0.000046 11 C 0.398271 0.416363 -0.003559 0.001225 -0.001946 -0.001764 12 H -0.016224 -0.020757 -0.000591 -0.000018 0.000127 -0.000052 13 H 0.550957 -0.017083 -0.003365 0.000287 -0.001289 0.000040 14 H -0.017083 0.538330 0.000244 -0.000032 0.000129 -0.000045 15 C -0.003365 0.000244 4.865243 0.371345 0.401945 0.411378 16 H 0.000287 -0.000032 0.371345 0.489079 -0.009036 -0.009566 17 H -0.001289 0.000129 0.401945 -0.009036 0.511505 -0.016838 18 H 0.000040 -0.000045 0.411378 -0.009566 -0.016838 0.526458 19 O -0.000002 -0.000014 -0.022650 0.020576 0.000518 0.000207 20 H -0.000000 0.000001 0.001659 -0.001028 -0.000024 -0.000008 21 H 0.000001 0.000000 0.001774 -0.001460 -0.000074 -0.000009 22 O -0.000495 0.001023 -0.048534 -0.002000 -0.003996 0.003341 23 H -0.000112 0.000006 -0.007641 0.000455 0.004632 0.000511 19 20 21 22 23 1 C -0.016245 0.001022 -0.000769 -0.072496 0.012038 2 C 0.034078 -0.002824 -0.002855 0.419706 -0.035126 3 C -0.008165 0.000123 0.000604 0.002046 -0.000561 4 H 0.000196 -0.000030 -0.000025 -0.000166 0.000031 5 H 0.008545 -0.000725 -0.000445 0.000142 -0.000024 6 H 0.000105 0.000007 -0.000009 -0.000049 -0.000012 7 C -0.009020 -0.000769 -0.000319 -0.001170 -0.000531 8 H -0.000485 -0.000004 0.000046 0.007417 -0.000266 9 H 0.019062 0.000679 0.000295 0.000246 -0.000171 10 H 0.000505 0.000010 0.000008 0.000111 0.000012 11 C -0.000215 0.000002 0.000014 0.000158 -0.000945 12 H -0.000002 -0.000000 -0.000001 0.000222 0.000058 13 H -0.000002 -0.000000 0.000001 -0.000495 -0.000112 14 H -0.000014 0.000001 0.000000 0.001023 0.000006 15 C -0.022650 0.001659 0.001774 -0.048534 -0.007641 16 H 0.020576 -0.001028 -0.001460 -0.002000 0.000455 17 H 0.000518 -0.000024 -0.000074 -0.003996 0.004632 18 H 0.000207 -0.000008 -0.000009 0.003341 0.000511 19 O 7.773528 0.314479 0.308244 -0.008569 0.000142 20 H 0.314479 0.472748 -0.011697 0.000430 0.000015 21 H 0.308244 -0.011697 0.469104 0.002922 -0.000176 22 O -0.008569 0.000430 0.002922 7.521757 0.322032 23 H 0.000142 0.000015 -0.000176 0.322032 0.436047 Mulliken charges: 1 1 C 0.261410 2 C 0.289237 3 C -0.294652 4 H 0.104543 5 H 0.106994 6 H 0.105794 7 C -0.303242 8 H 0.104404 9 H 0.093627 10 H 0.108458 11 C -0.294677 12 H 0.113350 13 H 0.116835 14 H 0.119974 15 C -0.222204 16 H 0.160914 17 H 0.135363 18 H 0.122421 19 O -0.414819 20 H 0.225935 21 H 0.234827 22 O -0.144077 23 H 0.269584 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261410 2 C 0.289237 3 C 0.022678 7 C 0.003248 11 C 0.055482 15 C 0.196495 19 O 0.045943 22 O 0.125507 APT charges: 1 1 C 0.229087 2 C 0.044985 3 C -1.013282 4 H 0.430344 5 H 0.281798 6 H 0.334118 7 C -1.049900 8 H 0.351530 9 H 0.260599 10 H 0.444521 11 C -1.092094 12 H 0.418258 13 H 0.305491 14 H 0.425335 15 C -0.976485 16 H 0.363444 17 H 0.525878 18 H 0.318608 19 O -1.117902 20 H 0.631790 21 H 0.524388 22 O -0.368087 23 H 0.727575 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.229087 2 C 0.044985 3 C 0.032978 7 C 0.006751 11 C 0.056989 15 C 0.231446 19 O 0.038276 22 O 0.359488 Electronic spatial extent (au): = 1120.0340 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1713 Y= -4.3687 Z= -1.0844 Tot= 4.6512 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8648 YY= -33.6127 ZZ= -44.0207 XY= -0.0787 XZ= 3.3240 YZ= 3.7223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6346 YY= 3.8867 ZZ= -6.5212 XY= -0.0787 XZ= 3.3240 YZ= 3.7223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.8987 YYY= -22.5168 ZZZ= 11.5114 XYY= 2.5918 XXY= 7.1779 XXZ= -4.0556 XZZ= -2.6944 YZZ= -5.8951 YYZ= -5.5107 XYZ= -5.9609 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -381.0066 YYYY= -401.4954 ZZZZ= -323.6446 XXXY= -56.3520 XXXZ= 18.3772 YYYX= -44.1805 YYYZ= 39.8505 ZZZX= 2.1695 ZZZY= 17.5112 XXYY= -172.5661 XXZZ= -132.2885 YYZZ= -114.7222 XXYZ= 18.0107 YYXZ= 6.5740 ZZXY= -8.0219 N-N= 4.350109439539D+02 E-N=-1.762904159327D+03 KE= 3.860951069692D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.660 4.908 115.352 1.403 3.021 113.869 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000190240 -0.000064794 -0.000020033 2 6 0.000074358 -0.000096076 -0.000073973 3 6 0.000020199 -0.000225887 0.000020388 4 1 -0.000334295 -0.000140963 0.000017085 5 1 0.000062045 -0.000627897 0.000108270 6 1 0.000287163 -0.000128351 -0.000068803 7 6 0.000139659 -0.000102299 -0.000058698 8 1 0.000333312 -0.000042932 -0.000021443 9 1 0.000129081 -0.000303562 -0.000186017 10 1 -0.000031788 -0.000042702 0.000013920 11 6 0.000363285 0.000340503 0.000172610 12 1 -0.000234365 0.001110506 -0.000750215 13 1 0.000445082 0.000954170 0.001011412 14 1 0.000131197 -0.000416196 -0.000023301 15 6 -0.000197658 -0.000111509 -0.000065027 16 1 -0.000186601 0.000470716 0.000025935 17 1 -0.000740228 -0.000230059 -0.000109986 18 1 0.000090035 -0.000320340 -0.000160982 19 8 -0.000223085 -0.000263197 -0.000245166 20 1 0.000867630 -0.000106094 0.000411845 21 1 -0.000514885 0.000321171 0.000113328 22 8 -0.000101323 -0.000049006 -0.000075441 23 1 -0.000569059 0.000074799 -0.000035710 ------------------------------------------------------------------- Cartesian Forces: Max 0.001110506 RMS 0.000349078 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 30 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 2.99845 # OF POINTS ALONG THE PATH = 30 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.446970 0.563122 -0.098326 2 6 0 0.104103 -0.874390 -0.193768 3 6 0 0.033722 1.191125 1.238026 4 1 0 0.407175 2.213699 1.255318 5 1 0 -1.049926 1.219212 1.332605 6 1 0 0.450165 0.675786 2.099907 7 6 0 -0.109157 1.393837 -1.258392 8 1 0 0.140714 0.966431 -2.225984 9 1 0 -1.191674 1.475695 -1.178129 10 1 0 0.319709 2.392968 -1.205126 11 6 0 2.023590 0.460764 -0.198344 12 1 0 2.462529 1.146675 0.521164 13 1 0 2.412131 -0.534018 0.022214 14 1 0 2.334775 0.719714 -1.206289 15 6 0 0.108856 -1.799142 0.952587 16 1 0 -0.939683 -1.961629 1.219625 17 1 0 0.546411 -2.758898 0.679638 18 1 0 0.619868 -1.383171 1.812347 19 8 0 -2.642918 -0.616407 -0.060290 20 1 0 -3.310066 0.020666 0.215041 21 1 0 -2.905079 -0.874834 -0.949913 22 8 0 -0.083254 -1.334755 -1.373041 23 1 0 -0.178961 -2.302449 -1.400870 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480914 0.000000 3 C 1.533296 2.514227 0.000000 4 H 2.135027 3.424616 1.088772 0.000000 5 H 2.172260 2.836330 1.088130 1.765820 0.000000 6 H 2.201120 2.789937 1.087124 1.755094 1.770406 7 C 1.531378 2.514708 2.508707 2.693977 2.762029 8 H 2.187094 2.742237 3.472938 3.707579 3.760995 9 H 2.164237 2.858479 2.724038 3.003770 2.527778 10 H 2.142321 3.427091 2.737737 2.468516 3.113468 11 C 1.583102 2.338180 2.560499 2.792617 3.516468 12 H 2.187871 3.187162 2.532779 2.429404 3.605695 13 H 2.253909 2.342968 3.179803 3.618058 4.095947 14 H 2.194519 2.922715 3.389948 3.465133 4.260479 15 C 2.607494 1.472861 3.004798 4.035286 3.255403 16 H 3.167675 2.066218 3.299654 4.387330 3.184756 17 H 3.413346 2.123640 4.022105 5.007746 4.335899 18 H 2.732878 2.132925 2.701927 3.645956 3.129020 19 O 3.307589 2.762335 3.480977 4.363873 2.801300 20 H 3.808907 3.553139 3.687464 4.439532 2.791719 21 H 3.745550 3.102729 4.206164 5.037172 3.610611 22 O 2.346907 1.279736 3.634752 4.443008 3.844181 23 H 3.209347 1.891184 4.383385 5.272047 4.542309 6 7 8 9 10 6 H 0.000000 7 C 3.479456 0.000000 8 H 4.346674 1.086898 0.000000 9 H 3.752468 1.088571 1.769917 0.000000 10 H 3.726792 1.088589 1.763292 1.768162 0.000000 11 C 2.793538 2.557916 2.812871 3.511123 2.765905 12 H 2.600726 3.137113 3.601407 4.043396 3.020762 13 H 3.103183 3.422495 3.530592 4.297346 3.801558 14 H 3.805866 2.535736 2.431985 3.606680 2.619212 15 C 2.749200 3.889868 4.213398 4.117753 4.719530 16 H 3.108462 4.253175 4.648980 4.198562 5.140817 17 H 3.717995 4.629356 4.741868 4.940042 5.490487 18 H 2.085856 4.203890 4.696631 4.516387 4.842981 19 O 3.987904 3.449127 3.865775 2.780749 4.375402 20 H 4.256905 3.781854 4.331392 2.923289 4.562888 21 H 4.792024 3.613752 3.780935 2.917675 4.598143 22 O 4.048232 2.731123 2.464373 3.027411 3.753198 23 H 4.639087 3.699690 3.386530 3.917854 4.725879 11 12 13 14 15 11 C 0.000000 12 H 1.086661 0.000000 13 H 1.090505 1.753915 0.000000 14 H 1.086207 1.784015 1.757000 0.000000 15 C 3.177738 3.795226 2.787689 3.995009 0.000000 16 H 4.081619 4.660949 3.834909 4.878190 1.094142 17 H 3.649539 4.353174 2.977115 4.342316 1.089536 18 H 3.068128 3.385657 2.671674 4.058965 1.083214 19 O 4.791206 5.432508 5.056394 5.279769 3.161810 20 H 5.367723 5.889351 5.752252 5.862855 3.942677 21 H 5.161439 5.921299 5.416079 5.483099 3.682072 22 O 3.007090 4.028215 2.968983 3.177344 2.379308 23 H 3.732646 4.750593 3.444746 3.935759 2.423823 16 17 18 19 20 16 H 0.000000 17 H 1.770791 0.000000 18 H 1.765824 1.783550 0.000000 19 O 2.519686 3.912746 3.839333 0.000000 20 H 3.249215 4.776426 4.468392 0.962681 0.000000 21 H 3.122627 4.256514 4.507077 0.962778 1.524157 22 O 2.801492 2.576461 3.262425 2.965000 3.843369 23 H 2.749882 2.250116 3.436272 3.272764 4.220409 21 22 23 21 H 0.000000 22 O 2.890201 0.000000 23 H 3.110171 0.972813 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0883154 1.5240743 1.3729060 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0142905713 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.9798937198 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.88D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000700 -0.001774 -0.000939 Rot= 1.000000 -0.000170 0.000138 -0.000237 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7291443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1558. Iteration 1 A*A^-1 deviation from orthogonality is 2.85D-15 for 1546 824. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1558. Iteration 1 A^-1*A deviation from orthogonality is 2.45D-15 for 1540 727. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.144925085 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29061817D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26273 -19.14988 -10.36173 -10.23960 -10.21804 Alpha occ. eigenvalues -- -10.20053 -10.18511 -10.18105 -1.18575 -1.03473 Alpha occ. eigenvalues -- -0.88300 -0.80380 -0.73338 -0.72245 -0.70617 Alpha occ. eigenvalues -- -0.62281 -0.56491 -0.55471 -0.52670 -0.52447 Alpha occ. eigenvalues -- -0.47389 -0.46620 -0.44641 -0.44220 -0.43870 Alpha occ. eigenvalues -- -0.41970 -0.41505 -0.40722 -0.39236 -0.38266 Alpha occ. eigenvalues -- -0.36743 -0.36495 -0.34018 Alpha virt. eigenvalues -- -0.11082 -0.00664 0.02380 0.03882 0.05700 Alpha virt. eigenvalues -- 0.06649 0.07405 0.08158 0.08821 0.09578 Alpha virt. eigenvalues -- 0.10012 0.10498 0.10973 0.12415 0.13109 Alpha virt. eigenvalues -- 0.13600 0.14521 0.15042 0.16550 0.17288 Alpha virt. eigenvalues -- 0.18663 0.19794 0.21667 0.22259 0.22991 Alpha virt. eigenvalues -- 0.24704 0.25402 0.27082 0.27604 0.28538 Alpha virt. eigenvalues -- 0.30397 0.31341 0.31501 0.33470 0.35538 Alpha virt. eigenvalues -- 0.36143 0.37727 0.38264 0.38302 0.38958 Alpha virt. eigenvalues -- 0.39291 0.39681 0.41052 0.41265 0.42430 Alpha virt. eigenvalues -- 0.43222 0.43875 0.44405 0.44882 0.45518 Alpha virt. eigenvalues -- 0.46338 0.46597 0.47642 0.49443 0.49526 Alpha virt. eigenvalues -- 0.50608 0.51025 0.52175 0.53625 0.54108 Alpha virt. eigenvalues -- 0.54250 0.56841 0.57978 0.59683 0.60138 Alpha virt. eigenvalues -- 0.62811 0.63133 0.65687 0.68878 0.70439 Alpha virt. eigenvalues -- 0.72857 0.75076 0.76034 0.78171 0.79399 Alpha virt. eigenvalues -- 0.80111 0.81211 0.81380 0.83031 0.84262 Alpha virt. eigenvalues -- 0.85149 0.87927 0.89035 0.89720 0.90447 Alpha virt. eigenvalues -- 0.91041 0.92815 0.93673 0.95323 0.96901 Alpha virt. eigenvalues -- 0.97394 0.97742 0.98531 1.01206 1.02783 Alpha virt. eigenvalues -- 1.03425 1.04986 1.06202 1.07536 1.07661 Alpha virt. eigenvalues -- 1.08181 1.10691 1.11552 1.14669 1.15001 Alpha virt. eigenvalues -- 1.17054 1.18145 1.18907 1.19897 1.21168 Alpha virt. eigenvalues -- 1.22684 1.23391 1.24410 1.25061 1.25692 Alpha virt. eigenvalues -- 1.27265 1.29719 1.30522 1.31028 1.32823 Alpha virt. eigenvalues -- 1.33620 1.34564 1.38218 1.39207 1.40145 Alpha virt. eigenvalues -- 1.42187 1.42665 1.43178 1.45643 1.46059 Alpha virt. eigenvalues -- 1.47547 1.48029 1.49449 1.51766 1.52418 Alpha virt. eigenvalues -- 1.53871 1.54190 1.55559 1.56773 1.56973 Alpha virt. eigenvalues -- 1.59386 1.60343 1.61549 1.61941 1.65035 Alpha virt. eigenvalues -- 1.66643 1.67196 1.69679 1.71057 1.74491 Alpha virt. eigenvalues -- 1.76358 1.77831 1.78708 1.81750 1.85688 Alpha virt. eigenvalues -- 1.88903 1.89603 1.91943 1.93362 1.96015 Alpha virt. eigenvalues -- 1.96723 2.00571 2.01989 2.03573 2.06281 Alpha virt. eigenvalues -- 2.08018 2.14382 2.16410 2.18985 2.20074 Alpha virt. eigenvalues -- 2.23062 2.25471 2.27564 2.31637 2.35873 Alpha virt. eigenvalues -- 2.38095 2.42264 2.44840 2.47372 2.49205 Alpha virt. eigenvalues -- 2.49736 2.50167 2.51682 2.55176 2.56795 Alpha virt. eigenvalues -- 2.57212 2.58565 2.60028 2.61531 2.64445 Alpha virt. eigenvalues -- 2.65645 2.67378 2.68675 2.72685 2.73296 Alpha virt. eigenvalues -- 2.73793 2.75347 2.77494 2.78791 2.79376 Alpha virt. eigenvalues -- 2.80915 2.82143 2.84326 2.85336 2.87030 Alpha virt. eigenvalues -- 2.89078 2.90328 2.91605 2.92497 2.93048 Alpha virt. eigenvalues -- 2.94320 2.96469 2.96763 2.97807 3.00864 Alpha virt. eigenvalues -- 3.01173 3.02897 3.04042 3.05887 3.06878 Alpha virt. eigenvalues -- 3.07174 3.08463 3.10050 3.11851 3.13946 Alpha virt. eigenvalues -- 3.16340 3.17091 3.18043 3.19374 3.20369 Alpha virt. eigenvalues -- 3.20720 3.21888 3.24946 3.25778 3.26763 Alpha virt. eigenvalues -- 3.27465 3.28268 3.29114 3.30033 3.31957 Alpha virt. eigenvalues -- 3.32479 3.34248 3.34680 3.35960 3.36520 Alpha virt. eigenvalues -- 3.37401 3.37901 3.40764 3.41519 3.42036 Alpha virt. eigenvalues -- 3.43984 3.45618 3.46736 3.47936 3.49018 Alpha virt. eigenvalues -- 3.49853 3.51213 3.52089 3.53874 3.55278 Alpha virt. eigenvalues -- 3.56478 3.57646 3.59310 3.59895 3.61550 Alpha virt. eigenvalues -- 3.63472 3.63613 3.65764 3.66624 3.67887 Alpha virt. eigenvalues -- 3.68299 3.70845 3.71966 3.73404 3.74858 Alpha virt. eigenvalues -- 3.76207 3.77224 3.79535 3.80597 3.82262 Alpha virt. eigenvalues -- 3.84591 3.86084 3.88479 3.88922 3.89688 Alpha virt. eigenvalues -- 3.91233 3.93692 3.94241 3.95334 3.97110 Alpha virt. eigenvalues -- 3.97837 3.98734 4.00381 4.01992 4.03454 Alpha virt. eigenvalues -- 4.04860 4.05508 4.06348 4.08527 4.08878 Alpha virt. eigenvalues -- 4.09347 4.10185 4.10840 4.11580 4.13218 Alpha virt. eigenvalues -- 4.13717 4.14912 4.15617 4.15834 4.16928 Alpha virt. eigenvalues -- 4.17371 4.18901 4.19617 4.21156 4.23002 Alpha virt. eigenvalues -- 4.23618 4.25109 4.26707 4.29692 4.31866 Alpha virt. eigenvalues -- 4.33638 4.35191 4.37352 4.38463 4.40791 Alpha virt. eigenvalues -- 4.44411 4.47714 4.50929 4.51804 4.52465 Alpha virt. eigenvalues -- 4.53663 4.55372 4.56892 4.58029 4.62408 Alpha virt. eigenvalues -- 4.63843 4.64344 4.65661 4.67376 4.67997 Alpha virt. eigenvalues -- 4.70195 4.70339 4.71382 4.72509 4.73173 Alpha virt. eigenvalues -- 4.75458 4.76987 4.80968 4.81967 4.82436 Alpha virt. eigenvalues -- 4.83938 4.86926 4.89261 4.93890 4.97746 Alpha virt. eigenvalues -- 5.03280 5.07536 5.10085 5.12040 5.13378 Alpha virt. eigenvalues -- 5.15721 5.17085 5.19010 5.21149 5.22396 Alpha virt. eigenvalues -- 5.22956 5.23697 5.24908 5.27939 5.30729 Alpha virt. eigenvalues -- 5.31584 5.33201 5.34107 5.36240 5.38397 Alpha virt. eigenvalues -- 5.38739 5.40430 5.42266 5.43135 5.45986 Alpha virt. eigenvalues -- 5.47001 5.48063 5.49247 5.54605 5.56788 Alpha virt. eigenvalues -- 5.58656 5.60851 5.62868 5.64648 5.64800 Alpha virt. eigenvalues -- 5.67634 5.70052 5.70751 5.73494 5.75467 Alpha virt. eigenvalues -- 5.91385 5.97549 6.10085 6.12173 6.37968 Alpha virt. eigenvalues -- 6.39656 6.41593 6.52041 6.53228 6.55382 Alpha virt. eigenvalues -- 6.61089 6.71400 6.75172 6.78248 6.80788 Alpha virt. eigenvalues -- 6.88186 7.02349 7.36432 7.37321 7.39195 Alpha virt. eigenvalues -- 7.44548 7.66435 22.84541 23.08237 23.54581 Alpha virt. eigenvalues -- 23.65171 23.70075 23.78802 43.72329 44.08393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967675 0.265116 0.314095 -0.036777 -0.040820 -0.017370 2 C 0.265116 4.891968 -0.023972 0.010688 -0.003871 -0.014114 3 C 0.314095 -0.023972 4.898924 0.411631 0.418842 0.406437 4 H -0.036777 0.010688 0.411631 0.564110 -0.019749 -0.021810 5 H -0.040820 -0.003871 0.418842 -0.019749 0.547524 -0.018013 6 H -0.017370 -0.014114 0.406437 -0.021810 -0.018013 0.555937 7 C 0.319140 -0.050137 -0.056634 -0.010740 -0.006716 0.009110 8 H -0.006867 -0.021728 0.008304 0.000030 -0.000085 -0.000382 9 H -0.048676 -0.002553 -0.007032 -0.000287 0.003045 0.000042 10 H -0.044856 0.013651 -0.008705 0.002766 0.000320 0.000063 11 C 0.274873 0.005462 -0.031987 -0.007787 0.006650 -0.005815 12 H -0.034952 0.002642 -0.010849 0.002631 0.000300 -0.000481 13 H -0.038931 0.004659 -0.000053 0.000127 -0.000321 0.001127 14 H -0.030831 -0.003357 0.006707 0.000260 -0.000334 -0.000167 15 C -0.044829 0.312464 -0.017800 0.000159 -0.001264 0.000142 16 H 0.001848 -0.021733 0.000621 0.000065 -0.000134 -0.000642 17 H 0.003047 -0.024846 0.001028 0.000002 -0.000066 0.000164 18 H 0.014725 -0.042573 -0.008950 0.000336 0.000052 -0.000210 19 O -0.015074 0.032974 -0.008177 0.000194 0.008464 0.000112 20 H 0.000993 -0.002751 0.000118 -0.000031 -0.000714 0.000007 21 H -0.000750 -0.002837 0.000594 -0.000025 -0.000437 -0.000009 22 O -0.072502 0.420037 0.002085 -0.000166 0.000146 -0.000051 23 H 0.012034 -0.035223 -0.000567 0.000031 -0.000024 -0.000012 7 8 9 10 11 12 1 C 0.319140 -0.006867 -0.048676 -0.044856 0.274873 -0.034952 2 C -0.050137 -0.021728 -0.002553 0.013651 0.005462 0.002642 3 C -0.056634 0.008304 -0.007032 -0.008705 -0.031987 -0.010849 4 H -0.010740 0.000030 -0.000287 0.002766 -0.007787 0.002631 5 H -0.006716 -0.000085 0.003045 0.000320 0.006650 0.000300 6 H 0.009110 -0.000382 0.000042 0.000063 -0.005815 -0.000481 7 C 4.916980 0.399866 0.410933 0.416082 -0.030728 0.000471 8 H 0.399866 0.555288 -0.020326 -0.020045 -0.006631 0.000072 9 H 0.410933 -0.020326 0.560007 -0.016712 0.005953 -0.000304 10 H 0.416082 -0.020045 -0.016712 0.553460 -0.005588 0.000824 11 C -0.030728 -0.006631 0.005953 -0.005588 4.873966 0.409074 12 H 0.000471 0.000072 -0.000304 0.000824 0.409074 0.554709 13 H 0.005904 0.000178 -0.000354 0.000091 0.398377 -0.016240 14 H -0.012612 0.002352 0.000271 -0.000302 0.416455 -0.020814 15 C 0.003466 -0.000864 0.002642 -0.000013 -0.003692 -0.000570 16 H -0.000080 -0.000002 -0.000320 -0.000025 0.001218 -0.000016 17 H -0.000406 -0.000003 -0.000025 0.000016 -0.001856 0.000119 18 H 0.000640 -0.000029 -0.000082 -0.000046 -0.001828 -0.000037 19 O -0.009216 -0.000465 0.019047 0.000502 -0.000209 -0.000002 20 H -0.000779 -0.000005 0.000680 0.000010 0.000003 -0.000000 21 H -0.000341 0.000044 0.000329 0.000009 0.000012 -0.000001 22 O -0.001191 0.007370 0.000235 0.000115 0.000314 0.000204 23 H -0.000531 -0.000265 -0.000173 0.000012 -0.000901 0.000057 13 14 15 16 17 18 1 C -0.038931 -0.030831 -0.044829 0.001848 0.003047 0.014725 2 C 0.004659 -0.003357 0.312464 -0.021733 -0.024846 -0.042573 3 C -0.000053 0.006707 -0.017800 0.000621 0.001028 -0.008950 4 H 0.000127 0.000260 0.000159 0.000065 0.000002 0.000336 5 H -0.000321 -0.000334 -0.001264 -0.000134 -0.000066 0.000052 6 H 0.001127 -0.000167 0.000142 -0.000642 0.000164 -0.000210 7 C 0.005904 -0.012612 0.003466 -0.000080 -0.000406 0.000640 8 H 0.000178 0.002352 -0.000864 -0.000002 -0.000003 -0.000029 9 H -0.000354 0.000271 0.002642 -0.000320 -0.000025 -0.000082 10 H 0.000091 -0.000302 -0.000013 -0.000025 0.000016 -0.000046 11 C 0.398377 0.416455 -0.003692 0.001218 -0.001856 -0.001828 12 H -0.016240 -0.020814 -0.000570 -0.000016 0.000119 -0.000037 13 H 0.550348 -0.017146 -0.003251 0.000270 -0.001223 0.000071 14 H -0.017146 0.538371 0.000256 -0.000031 0.000125 -0.000048 15 C -0.003251 0.000256 4.866145 0.370755 0.402137 0.411396 16 H 0.000270 -0.000031 0.370755 0.489129 -0.009035 -0.009547 17 H -0.001223 0.000125 0.402137 -0.009035 0.511565 -0.016843 18 H 0.000071 -0.000048 0.411396 -0.009547 -0.016843 0.526356 19 O -0.000001 -0.000014 -0.022979 0.020733 0.000503 0.000237 20 H -0.000000 0.000001 0.001677 -0.001054 -0.000024 -0.000009 21 H 0.000001 0.000000 0.001841 -0.001469 -0.000072 -0.000012 22 O -0.000421 0.001034 -0.048398 -0.002030 -0.003985 0.003334 23 H -0.000101 -0.000003 -0.007695 0.000467 0.004649 0.000514 19 20 21 22 23 1 C -0.015074 0.000993 -0.000750 -0.072502 0.012034 2 C 0.032974 -0.002751 -0.002837 0.420037 -0.035223 3 C -0.008177 0.000118 0.000594 0.002085 -0.000567 4 H 0.000194 -0.000031 -0.000025 -0.000166 0.000031 5 H 0.008464 -0.000714 -0.000437 0.000146 -0.000024 6 H 0.000112 0.000007 -0.000009 -0.000051 -0.000012 7 C -0.009216 -0.000779 -0.000341 -0.001191 -0.000531 8 H -0.000465 -0.000005 0.000044 0.007370 -0.000265 9 H 0.019047 0.000680 0.000329 0.000235 -0.000173 10 H 0.000502 0.000010 0.000009 0.000115 0.000012 11 C -0.000209 0.000003 0.000012 0.000314 -0.000901 12 H -0.000002 -0.000000 -0.000001 0.000204 0.000057 13 H -0.000001 -0.000000 0.000001 -0.000421 -0.000101 14 H -0.000014 0.000001 0.000000 0.001034 -0.000003 15 C -0.022979 0.001677 0.001841 -0.048398 -0.007695 16 H 0.020733 -0.001054 -0.001469 -0.002030 0.000467 17 H 0.000503 -0.000024 -0.000072 -0.003985 0.004649 18 H 0.000237 -0.000009 -0.000012 0.003334 0.000514 19 O 7.773958 0.314502 0.308670 -0.008513 0.000167 20 H 0.314502 0.472319 -0.011787 0.000437 0.000015 21 H 0.308670 -0.011787 0.468593 0.002816 -0.000184 22 O -0.008513 0.000437 0.002816 7.520240 0.322116 23 H 0.000167 0.000015 -0.000184 0.322116 0.436096 Mulliken charges: 1 1 C 0.259689 2 C 0.290036 3 C -0.294660 4 H 0.104344 5 H 0.107205 6 H 0.105937 7 C -0.302480 8 H 0.104192 9 H 0.093660 10 H 0.108371 11 C -0.295335 12 H 0.113166 13 H 0.116889 14 H 0.119828 15 C -0.221723 16 H 0.161012 17 H 0.135027 18 H 0.122551 19 O -0.415415 20 H 0.226397 21 H 0.235014 22 O -0.143224 23 H 0.269521 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259689 2 C 0.290036 3 C 0.022825 7 C 0.003742 11 C 0.054548 15 C 0.196868 19 O 0.045996 22 O 0.126297 Electronic spatial extent (au): = 1120.5321 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2026 Y= -4.3473 Z= -1.0711 Tot= 4.6360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9185 YY= -33.6453 ZZ= -43.9991 XY= -0.0731 XZ= 3.3231 YZ= 3.7265 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6025 YY= 3.8756 ZZ= -6.4781 XY= -0.0731 XZ= 3.3231 YZ= 3.7265 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7787 YYY= -22.3137 ZZZ= 11.5484 XYY= 2.5323 XXY= 7.3402 XXZ= -4.0024 XZZ= -2.8723 YZZ= -5.8930 YYZ= -5.4585 XYZ= -6.0246 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.3817 YYYY= -401.3121 ZZZZ= -323.7726 XXXY= -57.3952 XXXZ= 18.5503 YYYX= -44.8260 YYYZ= 39.9468 ZZZX= 2.2303 ZZZY= 17.5570 XXYY= -172.9153 XXZZ= -132.0760 YYZZ= -114.7494 XXYZ= 18.0749 YYXZ= 6.7950 ZZXY= -8.2767 N-N= 4.349798937198D+02 E-N=-1.762841431767D+03 KE= 3.860967120262D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.526 4.936 115.316 1.429 3.029 113.968 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000162079 -0.000062133 -0.000028293 2 6 0.000075791 -0.000075306 -0.000082627 3 6 0.000014996 -0.000221939 0.000016062 4 1 -0.000324678 -0.000119410 0.000011552 5 1 0.000036438 -0.000595773 0.000113148 6 1 0.000272789 -0.000118785 -0.000054712 7 6 0.000124190 -0.000084456 -0.000043584 8 1 0.000303667 -0.000017074 -0.000021528 9 1 0.000107766 -0.000267584 -0.000166028 10 1 -0.000035571 -0.000025657 0.000033629 11 6 0.000234600 0.000310693 0.000111503 12 1 -0.000187424 0.001135358 -0.000693031 13 1 0.000402132 0.000783490 0.001069412 14 1 0.000117690 -0.000526175 -0.000090987 15 6 -0.000167015 -0.000079901 -0.000080966 16 1 -0.000183515 0.000462946 0.000043690 17 1 -0.000683294 -0.000248918 -0.000116293 18 1 0.000127133 -0.000286888 -0.000166015 19 8 -0.000116941 -0.000229750 -0.000138615 20 1 0.000662244 -0.000042857 0.000410502 21 1 -0.000482925 0.000285917 0.000028665 22 8 -0.000041446 -0.000035947 -0.000084455 23 1 -0.000418705 0.000060148 -0.000071032 ------------------------------------------------------------------- Cartesian Forces: Max 0.001135358 RMS 0.000324392 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 31 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 3.09833 # OF POINTS ALONG THE PATH = 31 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.450002 0.561889 -0.099024 2 6 0 0.105495 -0.875689 -0.195554 3 6 0 0.034037 1.186609 1.238270 4 1 0 0.400790 2.211597 1.255533 5 1 0 -1.049576 1.207471 1.334932 6 1 0 0.455593 0.673387 2.098991 7 6 0 -0.106781 1.392297 -1.259084 8 1 0 0.146572 0.966306 -2.226437 9 1 0 -1.189730 1.470651 -1.181254 10 1 0 0.318999 2.392648 -1.204273 11 6 0 2.026123 0.466799 -0.197066 12 1 0 2.459749 1.170839 0.508628 13 1 0 2.420351 -0.520981 0.044675 14 1 0 2.337128 0.708338 -1.209639 15 6 0 0.105861 -1.800269 0.950737 16 1 0 -0.943644 -1.952405 1.220703 17 1 0 0.533251 -2.764369 0.677135 18 1 0 0.622834 -1.388622 1.809078 19 8 0 -2.642761 -0.621586 -0.061573 20 1 0 -3.299795 0.021588 0.223881 21 1 0 -2.914806 -0.869788 -0.951251 22 8 0 -0.083486 -1.334838 -1.374773 23 1 0 -0.186204 -2.301871 -1.402635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481430 0.000000 3 C 1.533511 2.512774 0.000000 4 H 2.135131 3.424060 1.088764 0.000000 5 H 2.172957 2.831279 1.088116 1.765824 0.000000 6 H 2.200848 2.790545 1.087173 1.755138 1.770470 7 C 1.531445 2.513945 2.509763 2.692987 2.766214 8 H 2.186666 2.742101 3.473527 3.706683 3.764609 9 H 2.164669 2.855614 2.726240 3.002780 2.533792 10 H 2.142526 3.427117 2.738932 2.467816 3.118526 11 C 1.582028 2.343307 2.558656 2.792145 3.515045 12 H 2.186126 3.197915 2.533121 2.424945 3.605480 13 H 2.252894 2.354163 3.167810 3.607185 4.085670 14 H 2.194575 2.918509 3.394883 3.476531 4.265412 15 C 2.607723 1.472695 3.001545 4.034222 3.244864 16 H 3.163163 2.065380 3.287792 4.375800 3.163714 17 H 3.416628 2.124070 4.021730 5.011220 4.325917 18 H 2.734084 2.132906 2.702650 3.649286 3.124336 19 O 3.311676 2.763229 3.482011 4.361753 2.798913 20 H 3.802258 3.546411 3.674328 4.422077 2.775650 21 H 3.754720 3.113412 4.209328 5.035673 3.608424 22 O 2.347278 1.279487 3.633111 4.441872 3.839162 23 H 3.210183 1.891064 4.380910 5.270845 4.533781 6 7 8 9 10 6 H 0.000000 7 C 3.479908 0.000000 8 H 4.346334 1.086936 0.000000 9 H 3.755359 1.088566 1.769880 0.000000 10 H 3.726401 1.088575 1.763237 1.768297 0.000000 11 C 2.789466 2.556113 2.810795 3.509710 2.763627 12 H 2.606406 3.124248 3.587925 4.032901 3.001609 13 H 3.083342 3.427363 3.541192 4.301417 3.803260 14 H 3.806367 2.538295 2.428778 3.608415 2.628645 15 C 2.749504 3.888573 4.213078 4.113740 4.719115 16 H 3.102264 4.246965 4.646527 4.188946 5.133640 17 H 3.721005 4.629953 4.743226 4.935350 5.493672 18 H 2.088996 4.204696 4.696583 4.516959 4.844647 19 O 3.993092 3.452673 3.871488 2.782524 4.377602 20 H 4.247801 3.778010 4.332897 2.920028 4.556009 21 H 4.800516 3.618949 3.790696 2.916581 4.600544 22 O 4.048531 2.729687 2.464451 3.021919 3.753028 23 H 4.639552 3.697809 3.386793 3.909987 4.725789 11 12 13 14 15 11 C 0.000000 12 H 1.087064 0.000000 13 H 1.090671 1.754725 0.000000 14 H 1.086448 1.783644 1.758253 0.000000 15 C 3.185036 3.816245 2.795423 3.992353 0.000000 16 H 4.084376 4.673841 3.840374 4.873354 1.094298 17 H 3.665152 4.384707 2.998990 4.344373 1.089500 18 H 3.071875 3.408264 2.664016 4.055699 1.083265 19 O 4.795979 5.438154 5.065225 5.280724 3.157370 20 H 5.361045 5.879983 5.748613 5.856749 3.930136 21 H 5.173784 5.931378 5.438514 5.489996 3.688873 22 O 3.013858 4.036541 2.991053 3.171941 2.379175 23 H 3.743437 4.765890 3.472809 3.932659 2.423895 16 17 18 19 20 16 H 0.000000 17 H 1.770868 0.000000 18 H 1.765755 1.783816 0.000000 19 O 2.510439 3.901828 3.840805 0.000000 20 H 3.231369 4.760172 4.459659 0.962730 0.000000 21 H 3.126487 4.257955 4.517024 0.962881 1.524369 22 O 2.803168 2.575704 3.261700 2.963631 3.839300 23 H 2.752770 2.248769 3.435646 3.264426 4.211705 21 22 23 21 H 0.000000 22 O 2.900347 0.000000 23 H 3.114463 0.972872 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0921742 1.5208827 1.3723489 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9778194863 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.9434227804 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32123. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.88D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000755 -0.001567 -0.000950 Rot= 1.000000 -0.000184 0.000135 -0.000214 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7282092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1529 860. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 1.21D-15 for 1539 728. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.145187135 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28584175D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26290 -19.14996 -10.36173 -10.23949 -10.21801 Alpha occ. eigenvalues -- -10.20030 -10.18516 -10.18104 -1.18589 -1.03477 Alpha occ. eigenvalues -- -0.88287 -0.80385 -0.73339 -0.72220 -0.70622 Alpha occ. eigenvalues -- -0.62275 -0.56495 -0.55464 -0.52672 -0.52459 Alpha occ. eigenvalues -- -0.47375 -0.46609 -0.44658 -0.44221 -0.43868 Alpha occ. eigenvalues -- -0.41963 -0.41491 -0.40724 -0.39234 -0.38257 Alpha occ. eigenvalues -- -0.36736 -0.36503 -0.34026 Alpha virt. eigenvalues -- -0.11106 -0.00666 0.02375 0.03874 0.05709 Alpha virt. eigenvalues -- 0.06679 0.07387 0.08150 0.08813 0.09584 Alpha virt. eigenvalues -- 0.10041 0.10518 0.10967 0.12390 0.13172 Alpha virt. eigenvalues -- 0.13632 0.14514 0.15055 0.16594 0.17280 Alpha virt. eigenvalues -- 0.18665 0.19735 0.21696 0.22193 0.23021 Alpha virt. eigenvalues -- 0.24726 0.25405 0.27087 0.27607 0.28497 Alpha virt. eigenvalues -- 0.30391 0.31293 0.31542 0.33440 0.35591 Alpha virt. eigenvalues -- 0.36187 0.37700 0.38219 0.38326 0.38942 Alpha virt. eigenvalues -- 0.39288 0.39644 0.41004 0.41286 0.42424 Alpha virt. eigenvalues -- 0.43235 0.43944 0.44428 0.44854 0.45484 Alpha virt. eigenvalues -- 0.46333 0.46619 0.47638 0.49430 0.49538 Alpha virt. eigenvalues -- 0.50580 0.51019 0.52221 0.53693 0.54097 Alpha virt. eigenvalues -- 0.54254 0.56825 0.58032 0.59618 0.60114 Alpha virt. eigenvalues -- 0.62757 0.63021 0.65812 0.68896 0.70433 Alpha virt. eigenvalues -- 0.73060 0.75146 0.76056 0.78064 0.79423 Alpha virt. eigenvalues -- 0.80083 0.81138 0.81371 0.82927 0.84208 Alpha virt. eigenvalues -- 0.85049 0.87739 0.89049 0.89582 0.90350 Alpha virt. eigenvalues -- 0.91056 0.92866 0.93639 0.95329 0.96800 Alpha virt. eigenvalues -- 0.97455 0.97769 0.98600 1.01170 1.02790 Alpha virt. eigenvalues -- 1.03502 1.04985 1.06333 1.07563 1.07775 Alpha virt. eigenvalues -- 1.08174 1.10688 1.11793 1.14637 1.14923 Alpha virt. eigenvalues -- 1.17092 1.18112 1.18748 1.19828 1.21273 Alpha virt. eigenvalues -- 1.22592 1.23339 1.24351 1.24914 1.25681 Alpha virt. eigenvalues -- 1.27396 1.29731 1.30569 1.30960 1.32798 Alpha virt. eigenvalues -- 1.33635 1.34626 1.38113 1.39186 1.40138 Alpha virt. eigenvalues -- 1.42037 1.42721 1.43254 1.45592 1.45973 Alpha virt. eigenvalues -- 1.47583 1.48117 1.49409 1.51625 1.52481 Alpha virt. eigenvalues -- 1.53902 1.54187 1.55627 1.56754 1.56945 Alpha virt. eigenvalues -- 1.59380 1.60276 1.61579 1.61916 1.65036 Alpha virt. eigenvalues -- 1.66634 1.67296 1.69706 1.71195 1.74482 Alpha virt. eigenvalues -- 1.76341 1.77908 1.78817 1.81980 1.85805 Alpha virt. eigenvalues -- 1.88722 1.89486 1.91979 1.93275 1.96011 Alpha virt. eigenvalues -- 1.96629 2.00468 2.02005 2.03491 2.06386 Alpha virt. eigenvalues -- 2.07955 2.14423 2.16217 2.19060 2.20060 Alpha virt. eigenvalues -- 2.22988 2.25494 2.27413 2.31477 2.35771 Alpha virt. eigenvalues -- 2.37945 2.42278 2.44820 2.47534 2.49335 Alpha virt. eigenvalues -- 2.49505 2.50076 2.51634 2.55261 2.56668 Alpha virt. eigenvalues -- 2.57141 2.58549 2.60030 2.61492 2.64409 Alpha virt. eigenvalues -- 2.65718 2.67510 2.68645 2.72757 2.73285 Alpha virt. eigenvalues -- 2.73761 2.75408 2.77509 2.78763 2.79434 Alpha virt. eigenvalues -- 2.80918 2.82098 2.84305 2.85276 2.86983 Alpha virt. eigenvalues -- 2.89145 2.90453 2.91561 2.92148 2.93070 Alpha virt. eigenvalues -- 2.94293 2.96439 2.96740 2.97718 3.00874 Alpha virt. eigenvalues -- 3.01127 3.02891 3.04080 3.05906 3.06966 Alpha virt. eigenvalues -- 3.07225 3.08561 3.10022 3.11805 3.13874 Alpha virt. eigenvalues -- 3.16347 3.17004 3.18088 3.19353 3.20313 Alpha virt. eigenvalues -- 3.20669 3.21904 3.24820 3.25784 3.26657 Alpha virt. eigenvalues -- 3.27326 3.28351 3.29174 3.30011 3.31870 Alpha virt. eigenvalues -- 3.32755 3.34213 3.34598 3.35942 3.36341 Alpha virt. eigenvalues -- 3.37412 3.37913 3.40735 3.41590 3.42123 Alpha virt. eigenvalues -- 3.44082 3.45726 3.46605 3.47872 3.48935 Alpha virt. eigenvalues -- 3.49992 3.51309 3.52057 3.53801 3.55206 Alpha virt. eigenvalues -- 3.56415 3.57678 3.59102 3.59775 3.61386 Alpha virt. eigenvalues -- 3.63450 3.63628 3.65854 3.66676 3.67868 Alpha virt. eigenvalues -- 3.68405 3.70739 3.71855 3.73336 3.74848 Alpha virt. eigenvalues -- 3.76204 3.77206 3.79447 3.80414 3.82320 Alpha virt. eigenvalues -- 3.84525 3.86204 3.88396 3.89084 3.89838 Alpha virt. eigenvalues -- 3.91132 3.93590 3.94267 3.95386 3.96987 Alpha virt. eigenvalues -- 3.97821 3.98677 4.00380 4.02056 4.03621 Alpha virt. eigenvalues -- 4.04840 4.05334 4.06354 4.08561 4.08890 Alpha virt. eigenvalues -- 4.09356 4.10230 4.10830 4.11597 4.13218 Alpha virt. eigenvalues -- 4.14012 4.15017 4.15659 4.15733 4.16894 Alpha virt. eigenvalues -- 4.17480 4.18775 4.19600 4.21232 4.22963 Alpha virt. eigenvalues -- 4.23593 4.25138 4.26691 4.29675 4.31905 Alpha virt. eigenvalues -- 4.33699 4.35182 4.37415 4.38334 4.40819 Alpha virt. eigenvalues -- 4.44423 4.47568 4.50686 4.51897 4.52257 Alpha virt. eigenvalues -- 4.53553 4.55228 4.56883 4.58032 4.62391 Alpha virt. eigenvalues -- 4.63771 4.64387 4.65685 4.67434 4.68048 Alpha virt. eigenvalues -- 4.70030 4.70392 4.71484 4.72520 4.73215 Alpha virt. eigenvalues -- 4.75370 4.76975 4.80918 4.81802 4.82338 Alpha virt. eigenvalues -- 4.83954 4.86888 4.89109 4.93950 4.97779 Alpha virt. eigenvalues -- 5.03041 5.07392 5.10052 5.12068 5.13332 Alpha virt. eigenvalues -- 5.15767 5.17100 5.19065 5.21111 5.22392 Alpha virt. eigenvalues -- 5.22953 5.23658 5.24771 5.28065 5.30687 Alpha virt. eigenvalues -- 5.31671 5.33305 5.34172 5.36314 5.38318 Alpha virt. eigenvalues -- 5.38634 5.40303 5.42250 5.42980 5.46069 Alpha virt. eigenvalues -- 5.46979 5.48074 5.49297 5.54528 5.56762 Alpha virt. eigenvalues -- 5.58666 5.60813 5.62902 5.64657 5.64836 Alpha virt. eigenvalues -- 5.67569 5.70104 5.70738 5.73572 5.75478 Alpha virt. eigenvalues -- 5.91466 5.97522 6.10146 6.12109 6.37919 Alpha virt. eigenvalues -- 6.39679 6.41547 6.52069 6.53217 6.55261 Alpha virt. eigenvalues -- 6.61161 6.71405 6.75098 6.78203 6.80843 Alpha virt. eigenvalues -- 6.88070 7.02337 7.36337 7.37256 7.39186 Alpha virt. eigenvalues -- 7.44580 7.66353 22.84430 23.08091 23.54467 Alpha virt. eigenvalues -- 23.65067 23.69861 23.78858 43.72259 44.08297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965404 0.266340 0.313392 -0.036675 -0.040909 -0.017274 2 C 0.266340 4.892033 -0.023578 0.010668 -0.003660 -0.014285 3 C 0.313392 -0.023578 4.899253 0.411413 0.418860 0.406550 4 H -0.036675 0.010668 0.411413 0.564319 -0.019699 -0.021806 5 H -0.040909 -0.003660 0.418860 -0.019699 0.547215 -0.018003 6 H -0.017274 -0.014285 0.406550 -0.021806 -0.018003 0.555786 7 C 0.319468 -0.050363 -0.056167 -0.010626 -0.006739 0.009069 8 H -0.006944 -0.021692 0.008271 0.000032 -0.000088 -0.000381 9 H -0.048003 -0.002936 -0.007036 -0.000287 0.003046 0.000040 10 H -0.044798 0.013621 -0.008672 0.002774 0.000330 0.000065 11 C 0.275432 0.005464 -0.032340 -0.007908 0.006680 -0.005816 12 H -0.035271 0.002838 -0.010743 0.002747 0.000301 -0.000544 13 H -0.038378 0.004370 -0.000326 0.000129 -0.000319 0.001184 14 H -0.030640 -0.003556 0.006824 0.000237 -0.000336 -0.000165 15 C -0.044065 0.311077 -0.017927 0.000148 -0.001330 0.000250 16 H 0.001447 -0.021013 0.000645 0.000066 -0.000158 -0.000665 17 H 0.003155 -0.024990 0.001013 0.000002 -0.000066 0.000167 18 H 0.014718 -0.042642 -0.008931 0.000334 0.000048 -0.000253 19 O -0.014036 0.031990 -0.008215 0.000191 0.008411 0.000119 20 H 0.000972 -0.002690 0.000117 -0.000032 -0.000706 0.000006 21 H -0.000731 -0.002820 0.000588 -0.000024 -0.000430 -0.000009 22 O -0.072470 0.420337 0.002118 -0.000166 0.000148 -0.000053 23 H 0.012021 -0.035278 -0.000572 0.000031 -0.000023 -0.000012 7 8 9 10 11 12 1 C 0.319468 -0.006944 -0.048003 -0.044798 0.275432 -0.035271 2 C -0.050363 -0.021692 -0.002936 0.013621 0.005464 0.002838 3 C -0.056167 0.008271 -0.007036 -0.008672 -0.032340 -0.010743 4 H -0.010626 0.000032 -0.000287 0.002774 -0.007908 0.002747 5 H -0.006739 -0.000088 0.003046 0.000330 0.006680 0.000301 6 H 0.009069 -0.000381 0.000040 0.000065 -0.005816 -0.000544 7 C 4.916778 0.399996 0.410594 0.415995 -0.031292 0.000155 8 H 0.399996 0.555526 -0.020318 -0.020036 -0.006772 0.000084 9 H 0.410594 -0.020318 0.559834 -0.016647 0.006000 -0.000304 10 H 0.415995 -0.020036 -0.016647 0.553457 -0.005541 0.000862 11 C -0.031292 -0.006772 0.006000 -0.005541 4.874794 0.409153 12 H 0.000155 0.000084 -0.000304 0.000862 0.409153 0.555076 13 H 0.006084 0.000161 -0.000352 0.000089 0.398476 -0.016283 14 H -0.012590 0.002451 0.000264 -0.000337 0.416492 -0.020821 15 C 0.003408 -0.000872 0.002684 -0.000012 -0.003873 -0.000553 16 H -0.000062 -0.000002 -0.000326 -0.000025 0.001219 -0.000015 17 H -0.000409 -0.000002 -0.000025 0.000016 -0.001774 0.000111 18 H 0.000647 -0.000029 -0.000083 -0.000046 -0.001894 -0.000023 19 O -0.009419 -0.000447 0.019058 0.000498 -0.000205 -0.000002 20 H -0.000786 -0.000006 0.000678 0.000010 0.000004 -0.000001 21 H -0.000360 0.000043 0.000358 0.000009 0.000010 -0.000001 22 O -0.001209 0.007327 0.000221 0.000118 0.000404 0.000187 23 H -0.000529 -0.000264 -0.000176 0.000012 -0.000859 0.000056 13 14 15 16 17 18 1 C -0.038378 -0.030640 -0.044065 0.001447 0.003155 0.014718 2 C 0.004370 -0.003556 0.311077 -0.021013 -0.024990 -0.042642 3 C -0.000326 0.006824 -0.017927 0.000645 0.001013 -0.008931 4 H 0.000129 0.000237 0.000148 0.000066 0.000002 0.000334 5 H -0.000319 -0.000336 -0.001330 -0.000158 -0.000066 0.000048 6 H 0.001184 -0.000165 0.000250 -0.000665 0.000167 -0.000253 7 C 0.006084 -0.012590 0.003408 -0.000062 -0.000409 0.000647 8 H 0.000161 0.002451 -0.000872 -0.000002 -0.000002 -0.000029 9 H -0.000352 0.000264 0.002684 -0.000326 -0.000025 -0.000083 10 H 0.000089 -0.000337 -0.000012 -0.000025 0.000016 -0.000046 11 C 0.398476 0.416492 -0.003873 0.001219 -0.001774 -0.001894 12 H -0.016283 -0.020821 -0.000553 -0.000015 0.000111 -0.000023 13 H 0.549901 -0.017219 -0.003158 0.000254 -0.001162 0.000100 14 H -0.017219 0.538311 0.000275 -0.000031 0.000122 -0.000050 15 C -0.003158 0.000275 4.866885 0.370173 0.402316 0.411449 16 H 0.000254 -0.000031 0.370173 0.489271 -0.009041 -0.009536 17 H -0.001162 0.000122 0.402316 -0.009041 0.511723 -0.016853 18 H 0.000100 -0.000050 0.411449 -0.009536 -0.016853 0.526254 19 O 0.000000 -0.000014 -0.023268 0.020878 0.000487 0.000268 20 H -0.000000 0.000001 0.001690 -0.001079 -0.000024 -0.000010 21 H 0.000001 0.000000 0.001900 -0.001476 -0.000070 -0.000014 22 O -0.000354 0.001062 -0.048252 -0.002045 -0.003982 0.003326 23 H -0.000091 -0.000013 -0.007767 0.000478 0.004674 0.000516 19 20 21 22 23 1 C -0.014036 0.000972 -0.000731 -0.072470 0.012021 2 C 0.031990 -0.002690 -0.002820 0.420337 -0.035278 3 C -0.008215 0.000117 0.000588 0.002118 -0.000572 4 H 0.000191 -0.000032 -0.000024 -0.000166 0.000031 5 H 0.008411 -0.000706 -0.000430 0.000148 -0.000023 6 H 0.000119 0.000006 -0.000009 -0.000053 -0.000012 7 C -0.009419 -0.000786 -0.000360 -0.001209 -0.000529 8 H -0.000447 -0.000006 0.000043 0.007327 -0.000264 9 H 0.019058 0.000678 0.000358 0.000221 -0.000176 10 H 0.000498 0.000010 0.000009 0.000118 0.000012 11 C -0.000205 0.000004 0.000010 0.000404 -0.000859 12 H -0.000002 -0.000001 -0.000001 0.000187 0.000056 13 H 0.000000 -0.000000 0.000001 -0.000354 -0.000091 14 H -0.000014 0.000001 0.000000 0.001062 -0.000013 15 C -0.023268 0.001690 0.001900 -0.048252 -0.007767 16 H 0.020878 -0.001079 -0.001476 -0.002045 0.000478 17 H 0.000487 -0.000024 -0.000070 -0.003982 0.004674 18 H 0.000268 -0.000010 -0.000014 0.003326 0.000516 19 O 7.774668 0.314435 0.308976 -0.008435 0.000190 20 H 0.314435 0.471918 -0.011854 0.000441 0.000014 21 H 0.308976 -0.011854 0.468119 0.002717 -0.000192 22 O -0.008435 0.000441 0.002717 7.518815 0.322181 23 H 0.000190 0.000014 -0.000192 0.322181 0.436108 Mulliken charges: 1 1 C 0.257846 2 C 0.290763 3 C -0.294536 4 H 0.104133 5 H 0.107427 6 H 0.106031 7 C -0.301639 8 H 0.103962 9 H 0.093714 10 H 0.108257 11 C -0.295852 12 H 0.112991 13 H 0.116894 14 H 0.119733 15 C -0.221177 16 H 0.161042 17 H 0.134612 18 H 0.122705 19 O -0.416128 20 H 0.226902 21 H 0.235261 22 O -0.142438 23 H 0.269496 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257846 2 C 0.290763 3 C 0.023055 7 C 0.004295 11 C 0.053765 15 C 0.197183 19 O 0.046035 22 O 0.127058 Electronic spatial extent (au): = 1121.0003 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2301 Y= -4.3284 Z= -1.0594 Tot= 4.6228 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9636 YY= -33.6766 ZZ= -43.9780 XY= -0.0710 XZ= 3.3178 YZ= 3.7330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5758 YY= 3.8628 ZZ= -6.4386 XY= -0.0710 XZ= 3.3178 YZ= 3.7330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7287 YYY= -22.1217 ZZZ= 11.5791 XYY= 2.4922 XXY= 7.4819 XXZ= -3.9372 XZZ= -3.0340 YZZ= -5.9023 YYZ= -5.4123 XYZ= -6.0718 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.4056 YYYY= -401.0950 ZZZZ= -323.9153 XXXY= -58.2630 XXXZ= 18.7242 YYYX= -45.3811 YYYZ= 40.0480 ZZZX= 2.2973 ZZZY= 17.6020 XXYY= -173.2578 XXZZ= -131.8866 YYZZ= -114.7668 XXYZ= 18.1153 YYXZ= 6.9918 ZZXY= -8.5210 N-N= 4.349434227804D+02 E-N=-1.762766597889D+03 KE= 3.860954006354D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.421 4.959 115.308 1.450 3.042 114.086 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32123. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000138214 -0.000056073 -0.000015257 2 6 0.000087141 -0.000079659 -0.000084531 3 6 0.000003500 -0.000201308 0.000024402 4 1 -0.000324261 -0.000125664 0.000011525 5 1 0.000048165 -0.000566465 0.000113643 6 1 0.000250567 -0.000100948 -0.000056358 7 6 0.000108819 -0.000065066 -0.000038096 8 1 0.000272100 0.000009260 -0.000014815 9 1 0.000100441 -0.000234842 -0.000147184 10 1 -0.000040104 -0.000015874 0.000048442 11 6 0.000337290 0.000250962 0.000148367 12 1 -0.000254262 0.000969075 -0.000852584 13 1 0.000282821 0.000908592 0.001066505 14 1 0.000083712 -0.000662711 0.000017690 15 6 -0.000155301 -0.000097193 -0.000076491 16 1 -0.000118716 0.000460278 0.000044375 17 1 -0.000663118 -0.000199888 -0.000107385 18 1 0.000140239 -0.000276598 -0.000192816 19 8 -0.000211623 -0.000124764 -0.000169841 20 1 0.000622639 -0.000123572 0.000347303 21 1 -0.000410613 0.000307635 0.000130367 22 8 -0.000000317 -0.000047421 -0.000101303 23 1 -0.000297331 0.000072244 -0.000095957 ------------------------------------------------------------------- Cartesian Forces: Max 0.001066505 RMS 0.000321233 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 32 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.19825 # OF POINTS ALONG THE PATH = 32 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.452705 0.560717 -0.099665 2 6 0 0.107041 -0.876962 -0.197477 3 6 0 0.034251 1.182201 1.238572 4 1 0 0.394347 2.209522 1.255747 5 1 0 -1.049245 1.195947 1.337341 6 1 0 0.460848 0.671164 2.098149 7 6 0 -0.104588 1.391042 -1.259620 8 1 0 0.152040 0.966612 -2.226828 9 1 0 -1.187924 1.466074 -1.184090 10 1 0 0.318243 2.392532 -1.203130 11 6 0 2.028266 0.472161 -0.195782 12 1 0 2.456684 1.194531 0.494706 13 1 0 2.427513 -0.507820 0.068373 14 1 0 2.339326 0.694543 -1.212877 15 6 0 0.103193 -1.801321 0.948750 16 1 0 -0.947045 -1.943035 1.221948 17 1 0 0.520333 -2.769631 0.674574 18 1 0 0.626289 -1.393916 1.805451 19 8 0 -2.642887 -0.625595 -0.062675 20 1 0 -3.291113 0.022042 0.232259 21 1 0 -2.923849 -0.864634 -0.952046 22 8 0 -0.082934 -1.334883 -1.376775 23 1 0 -0.191494 -2.301289 -1.404906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481882 0.000000 3 C 1.533696 2.511511 0.000000 4 H 2.135205 3.423563 1.088738 0.000000 5 H 2.173558 2.826590 1.088075 1.765771 0.000000 6 H 2.200603 2.791374 1.087206 1.755166 1.770482 7 C 1.531506 2.513320 2.510748 2.691823 2.770314 8 H 2.186315 2.742090 3.474097 3.705653 3.768153 9 H 2.165020 2.853096 2.728293 3.001516 2.539648 10 H 2.142722 3.427176 2.739974 2.466852 3.123432 11 C 1.580973 2.347604 2.556878 2.791962 3.513603 12 H 2.184246 3.207963 2.534101 2.421286 3.605769 13 H 2.251638 2.364642 3.154876 3.595493 4.074426 14 H 2.194649 2.912690 3.400115 3.488869 4.270530 15 C 2.607788 1.472511 2.998359 4.033097 3.234614 16 H 3.158281 2.064552 3.275717 4.363966 3.142765 17 H 3.419831 2.124495 4.021362 5.014539 4.316091 18 H 2.734993 2.132740 2.703376 3.652497 3.119925 19 O 3.315328 2.764681 3.482592 4.359004 2.796025 20 H 3.796909 3.541233 3.662879 4.406269 2.761383 21 H 3.762884 3.123430 4.211734 5.033409 3.605749 22 O 2.347599 1.279268 3.631733 4.440807 3.834747 23 H 3.210876 1.890956 4.378771 5.269695 4.526180 6 7 8 9 10 6 H 0.000000 7 C 3.480310 0.000000 8 H 4.346042 1.086964 0.000000 9 H 3.758114 1.088555 1.769821 0.000000 10 H 3.725840 1.088559 1.763187 1.768397 0.000000 11 C 2.785413 2.554439 2.808888 3.508346 2.761657 12 H 2.613103 3.110690 3.573525 4.021848 2.981742 13 H 3.062314 3.432314 3.552418 4.305381 3.804968 14 H 3.806851 2.541655 2.426178 3.610759 2.639704 15 C 2.749948 3.887319 4.212853 4.109970 4.718605 16 H 3.095792 4.240753 4.644146 4.179601 5.126314 17 H 3.724134 4.630641 4.744817 4.930920 5.496775 18 H 2.092271 4.205333 4.696411 4.517550 4.845991 19 O 3.997989 3.455787 3.876893 2.783805 4.379272 20 H 4.240297 3.775422 4.335277 2.917992 4.550497 21 H 4.808174 3.623660 3.799951 2.915387 4.602536 22 O 4.049077 2.728527 2.464687 3.017199 3.752961 23 H 4.640304 3.696210 3.387145 3.903159 4.725727 11 12 13 14 15 11 C 0.000000 12 H 1.087260 0.000000 13 H 1.090660 1.755167 0.000000 14 H 1.086596 1.783143 1.759276 0.000000 15 C 3.191329 3.836692 2.801905 3.987763 0.000000 16 H 4.086026 4.685998 3.844245 4.866767 1.094403 17 H 3.679756 4.415472 3.020034 4.344158 1.089405 18 H 3.074527 3.430518 2.654621 4.050488 1.083303 19 O 4.800257 5.443268 5.073461 5.280926 3.153770 20 H 5.355523 5.872034 5.745459 5.851711 3.919097 21 H 5.184824 5.939982 5.459455 5.495459 3.695049 22 O 3.019490 4.043518 3.012446 3.164297 2.379133 23 H 3.752511 4.779344 3.499468 3.926440 2.424150 16 17 18 19 20 16 H 0.000000 17 H 1.770897 0.000000 18 H 1.765612 1.784013 0.000000 19 O 2.502356 3.891836 3.842880 0.000000 20 H 3.214913 4.745124 4.452629 0.962609 0.000000 21 H 3.130008 4.258790 4.526301 0.962839 1.524354 22 O 2.805334 2.574969 3.260834 2.963665 3.837010 23 H 2.756731 2.247282 3.434892 3.258659 4.205450 21 22 23 21 H 0.000000 22 O 2.910726 0.000000 23 H 3.120067 0.972891 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0952630 1.5181339 1.3718552 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9471565515 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.9127592597 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32124. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000794 -0.001361 -0.000959 Rot= 1.000000 -0.000196 0.000139 -0.000183 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1544. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1538 781. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1544. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1327 448. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.145442727 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28118208D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26307 -19.15000 -10.36172 -10.23939 -10.21799 Alpha occ. eigenvalues -- -10.20006 -10.18520 -10.18104 -1.18603 -1.03486 Alpha occ. eigenvalues -- -0.88280 -0.80390 -0.73343 -0.72200 -0.70626 Alpha occ. eigenvalues -- -0.62272 -0.56500 -0.55464 -0.52675 -0.52471 Alpha occ. eigenvalues -- -0.47364 -0.46601 -0.44676 -0.44221 -0.43868 Alpha occ. eigenvalues -- -0.41957 -0.41478 -0.40725 -0.39236 -0.38253 Alpha occ. eigenvalues -- -0.36731 -0.36509 -0.34033 Alpha virt. eigenvalues -- -0.11128 -0.00665 0.02370 0.03869 0.05719 Alpha virt. eigenvalues -- 0.06714 0.07367 0.08142 0.08804 0.09588 Alpha virt. eigenvalues -- 0.10073 0.10550 0.10965 0.12367 0.13230 Alpha virt. eigenvalues -- 0.13666 0.14511 0.15071 0.16635 0.17271 Alpha virt. eigenvalues -- 0.18668 0.19668 0.21718 0.22130 0.23052 Alpha virt. eigenvalues -- 0.24747 0.25402 0.27082 0.27607 0.28466 Alpha virt. eigenvalues -- 0.30382 0.31244 0.31589 0.33413 0.35644 Alpha virt. eigenvalues -- 0.36232 0.37675 0.38176 0.38345 0.38925 Alpha virt. eigenvalues -- 0.39284 0.39629 0.40954 0.41314 0.42420 Alpha virt. eigenvalues -- 0.43251 0.44018 0.44453 0.44829 0.45459 Alpha virt. eigenvalues -- 0.46329 0.46644 0.47637 0.49413 0.49553 Alpha virt. eigenvalues -- 0.50558 0.51014 0.52286 0.53749 0.54077 Alpha virt. eigenvalues -- 0.54268 0.56800 0.58105 0.59560 0.60095 Alpha virt. eigenvalues -- 0.62707 0.62924 0.65926 0.68913 0.70432 Alpha virt. eigenvalues -- 0.73270 0.75191 0.76068 0.77939 0.79454 Alpha virt. eigenvalues -- 0.80049 0.81062 0.81386 0.82841 0.84145 Alpha virt. eigenvalues -- 0.84951 0.87545 0.89045 0.89458 0.90268 Alpha virt. eigenvalues -- 0.91071 0.92933 0.93597 0.95330 0.96699 Alpha virt. eigenvalues -- 0.97479 0.97803 0.98686 1.01137 1.02765 Alpha virt. eigenvalues -- 1.03595 1.04989 1.06443 1.07591 1.07899 Alpha virt. eigenvalues -- 1.08194 1.10700 1.12042 1.14613 1.14828 Alpha virt. eigenvalues -- 1.17143 1.18065 1.18585 1.19752 1.21375 Alpha virt. eigenvalues -- 1.22475 1.23303 1.24200 1.24835 1.25739 Alpha virt. eigenvalues -- 1.27535 1.29738 1.30600 1.30938 1.32767 Alpha virt. eigenvalues -- 1.33656 1.34712 1.38023 1.39159 1.40143 Alpha virt. eigenvalues -- 1.41883 1.42782 1.43310 1.45550 1.45928 Alpha virt. eigenvalues -- 1.47612 1.48221 1.49380 1.51461 1.52548 Alpha virt. eigenvalues -- 1.53926 1.54207 1.55687 1.56680 1.56948 Alpha virt. eigenvalues -- 1.59373 1.60237 1.61621 1.61879 1.65028 Alpha virt. eigenvalues -- 1.66623 1.67422 1.69736 1.71322 1.74487 Alpha virt. eigenvalues -- 1.76333 1.77997 1.78921 1.82219 1.85941 Alpha virt. eigenvalues -- 1.88534 1.89416 1.92000 1.93192 1.96013 Alpha virt. eigenvalues -- 1.96527 2.00379 2.02009 2.03433 2.06498 Alpha virt. eigenvalues -- 2.07899 2.14440 2.16012 2.19126 2.20053 Alpha virt. eigenvalues -- 2.22886 2.25501 2.27297 2.31316 2.35687 Alpha virt. eigenvalues -- 2.37809 2.42302 2.44800 2.47685 2.49263 Alpha virt. eigenvalues -- 2.49463 2.49970 2.51592 2.55346 2.56456 Alpha virt. eigenvalues -- 2.57152 2.58575 2.60010 2.61481 2.64361 Alpha virt. eigenvalues -- 2.65803 2.67669 2.68617 2.72784 2.73313 Alpha virt. eigenvalues -- 2.73745 2.75472 2.77536 2.78708 2.79492 Alpha virt. eigenvalues -- 2.80934 2.82069 2.84275 2.85211 2.86936 Alpha virt. eigenvalues -- 2.89202 2.90550 2.91444 2.91843 2.93106 Alpha virt. eigenvalues -- 2.94309 2.96390 2.96751 2.97630 3.00842 Alpha virt. eigenvalues -- 3.01157 3.02873 3.04098 3.05913 3.07060 Alpha virt. eigenvalues -- 3.07299 3.08672 3.10015 3.11755 3.13797 Alpha virt. eigenvalues -- 3.16345 3.16900 3.18145 3.19350 3.20253 Alpha virt. eigenvalues -- 3.20651 3.21929 3.24697 3.25786 3.26567 Alpha virt. eigenvalues -- 3.27204 3.28441 3.29234 3.30028 3.31759 Alpha virt. eigenvalues -- 3.33036 3.34184 3.34559 3.35890 3.36201 Alpha virt. eigenvalues -- 3.37439 3.37946 3.40702 3.41637 3.42219 Alpha virt. eigenvalues -- 3.44188 3.45812 3.46526 3.47800 3.48879 Alpha virt. eigenvalues -- 3.50133 3.51413 3.52049 3.53738 3.55110 Alpha virt. eigenvalues -- 3.56368 3.57705 3.58874 3.59729 3.61222 Alpha virt. eigenvalues -- 3.63437 3.63655 3.65940 3.66735 3.67829 Alpha virt. eigenvalues -- 3.68575 3.70645 3.71749 3.73237 3.74836 Alpha virt. eigenvalues -- 3.76194 3.77196 3.79314 3.80256 3.82392 Alpha virt. eigenvalues -- 3.84452 3.86321 3.88264 3.89304 3.89993 Alpha virt. eigenvalues -- 3.91052 3.93491 3.94300 3.95457 3.96869 Alpha virt. eigenvalues -- 3.97831 3.98618 4.00381 4.02063 4.03837 Alpha virt. eigenvalues -- 4.04843 4.05179 4.06390 4.08615 4.08881 Alpha virt. eigenvalues -- 4.09404 4.10237 4.10880 4.11616 4.13215 Alpha virt. eigenvalues -- 4.14281 4.15142 4.15641 4.15749 4.16883 Alpha virt. eigenvalues -- 4.17586 4.18679 4.19582 4.21312 4.22966 Alpha virt. eigenvalues -- 4.23572 4.25166 4.26693 4.29656 4.31962 Alpha virt. eigenvalues -- 4.33752 4.35209 4.37491 4.38212 4.40859 Alpha virt. eigenvalues -- 4.44423 4.47425 4.50354 4.51833 4.52304 Alpha virt. eigenvalues -- 4.53446 4.55127 4.56897 4.58065 4.62390 Alpha virt. eigenvalues -- 4.63739 4.64431 4.65726 4.67496 4.68076 Alpha virt. eigenvalues -- 4.69851 4.70465 4.71607 4.72541 4.73258 Alpha virt. eigenvalues -- 4.75304 4.76982 4.80870 4.81651 4.82244 Alpha virt. eigenvalues -- 4.83988 4.86851 4.88984 4.93999 4.97817 Alpha virt. eigenvalues -- 5.02802 5.07273 5.10038 5.12097 5.13319 Alpha virt. eigenvalues -- 5.15846 5.17134 5.19140 5.21075 5.22393 Alpha virt. eigenvalues -- 5.22981 5.23629 5.24652 5.28207 5.30649 Alpha virt. eigenvalues -- 5.31792 5.33399 5.34288 5.36401 5.38252 Alpha virt. eigenvalues -- 5.38569 5.40213 5.42207 5.42852 5.46167 Alpha virt. eigenvalues -- 5.46926 5.48181 5.49358 5.54467 5.56750 Alpha virt. eigenvalues -- 5.58696 5.60792 5.62950 5.64671 5.64892 Alpha virt. eigenvalues -- 5.67565 5.70142 5.70728 5.73671 5.75499 Alpha virt. eigenvalues -- 5.91530 5.97523 6.10219 6.12102 6.37889 Alpha virt. eigenvalues -- 6.39728 6.41550 6.52113 6.53216 6.55181 Alpha virt. eigenvalues -- 6.61212 6.71424 6.75044 6.78157 6.80906 Alpha virt. eigenvalues -- 6.87996 7.02318 7.36289 7.37237 7.39193 Alpha virt. eigenvalues -- 7.44611 7.66323 22.84339 23.07971 23.54445 Alpha virt. eigenvalues -- 23.64994 23.69650 23.78970 43.72249 44.08218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963702 0.267230 0.312678 -0.036591 -0.041036 -0.017129 2 C 0.267230 4.892217 -0.023207 0.010637 -0.003436 -0.014460 3 C 0.312678 -0.023207 4.899565 0.411234 0.418881 0.406613 4 H -0.036591 0.010637 0.411234 0.564502 -0.019654 -0.021795 5 H -0.041036 -0.003436 0.418881 -0.019654 0.546879 -0.017993 6 H -0.017129 -0.014460 0.406613 -0.021795 -0.017993 0.555679 7 C 0.319753 -0.050514 -0.055743 -0.010516 -0.006751 0.009028 8 H -0.007024 -0.021651 0.008240 0.000034 -0.000091 -0.000381 9 H -0.047410 -0.003273 -0.007031 -0.000289 0.003047 0.000039 10 H -0.044717 0.013589 -0.008649 0.002783 0.000338 0.000068 11 C 0.276062 0.005403 -0.032712 -0.008015 0.006706 -0.005825 12 H -0.035597 0.003066 -0.010609 0.002861 0.000301 -0.000605 13 H -0.037818 0.004055 -0.000620 0.000132 -0.000317 0.001247 14 H -0.030403 -0.003770 0.006938 0.000214 -0.000337 -0.000163 15 C -0.043345 0.309851 -0.018007 0.000135 -0.001391 0.000358 16 H 0.001047 -0.020330 0.000667 0.000068 -0.000181 -0.000690 17 H 0.003261 -0.025119 0.000997 0.000001 -0.000066 0.000170 18 H 0.014742 -0.042766 -0.008913 0.000332 0.000043 -0.000293 19 O -0.013126 0.031118 -0.008270 0.000189 0.008382 0.000126 20 H 0.000958 -0.002639 0.000119 -0.000032 -0.000701 0.000006 21 H -0.000713 -0.002799 0.000585 -0.000024 -0.000425 -0.000009 22 O -0.072406 0.420610 0.002146 -0.000165 0.000151 -0.000055 23 H 0.012001 -0.035297 -0.000577 0.000031 -0.000023 -0.000012 7 8 9 10 11 12 1 C 0.319753 -0.007024 -0.047410 -0.044717 0.276062 -0.035597 2 C -0.050514 -0.021651 -0.003273 0.013589 0.005403 0.003066 3 C -0.055743 0.008240 -0.007031 -0.008649 -0.032712 -0.010609 4 H -0.010516 0.000034 -0.000289 0.002783 -0.008015 0.002861 5 H -0.006751 -0.000091 0.003047 0.000338 0.006706 0.000301 6 H 0.009028 -0.000381 0.000039 0.000068 -0.005825 -0.000605 7 C 4.916542 0.400139 0.410272 0.415890 -0.031877 -0.000185 8 H 0.400139 0.555735 -0.020311 -0.020021 -0.006911 0.000096 9 H 0.410272 -0.020311 0.559650 -0.016589 0.006038 -0.000303 10 H 0.415890 -0.020021 -0.016589 0.553497 -0.005499 0.000904 11 C -0.031877 -0.006911 0.006038 -0.005499 4.875791 0.409246 12 H -0.000185 0.000096 -0.000303 0.000904 0.409246 0.555265 13 H 0.006263 0.000144 -0.000351 0.000086 0.398652 -0.016323 14 H -0.012547 0.002554 0.000256 -0.000368 0.416498 -0.020782 15 C 0.003347 -0.000880 0.002724 -0.000012 -0.004093 -0.000538 16 H -0.000045 -0.000003 -0.000332 -0.000025 0.001227 -0.000014 17 H -0.000413 -0.000002 -0.000024 0.000016 -0.001698 0.000105 18 H 0.000654 -0.000029 -0.000084 -0.000046 -0.001962 -0.000009 19 O -0.009628 -0.000429 0.019090 0.000495 -0.000205 -0.000002 20 H -0.000789 -0.000006 0.000673 0.000009 0.000005 -0.000001 21 H -0.000378 0.000041 0.000382 0.000009 0.000009 -0.000001 22 O -0.001219 0.007288 0.000207 0.000121 0.000437 0.000172 23 H -0.000526 -0.000263 -0.000178 0.000012 -0.000820 0.000055 13 14 15 16 17 18 1 C -0.037818 -0.030403 -0.043345 0.001047 0.003261 0.014742 2 C 0.004055 -0.003770 0.309851 -0.020330 -0.025119 -0.042766 3 C -0.000620 0.006938 -0.018007 0.000667 0.000997 -0.008913 4 H 0.000132 0.000214 0.000135 0.000068 0.000001 0.000332 5 H -0.000317 -0.000337 -0.001391 -0.000181 -0.000066 0.000043 6 H 0.001247 -0.000163 0.000358 -0.000690 0.000170 -0.000293 7 C 0.006263 -0.012547 0.003347 -0.000045 -0.000413 0.000654 8 H 0.000144 0.002554 -0.000880 -0.000003 -0.000002 -0.000029 9 H -0.000351 0.000256 0.002724 -0.000332 -0.000024 -0.000084 10 H 0.000086 -0.000368 -0.000012 -0.000025 0.000016 -0.000046 11 C 0.398652 0.416498 -0.004093 0.001227 -0.001698 -0.001962 12 H -0.016323 -0.020782 -0.000538 -0.000014 0.000105 -0.000009 13 H 0.549344 -0.017278 -0.003083 0.000240 -0.001104 0.000129 14 H -0.017278 0.538072 0.000300 -0.000031 0.000119 -0.000054 15 C -0.003083 0.000300 4.867373 0.369629 0.402503 0.411532 16 H 0.000240 -0.000031 0.369629 0.489457 -0.009048 -0.009530 17 H -0.001104 0.000119 0.402503 -0.009048 0.511925 -0.016863 18 H 0.000129 -0.000054 0.411532 -0.009530 -0.016863 0.526134 19 O 0.000001 -0.000014 -0.023511 0.021011 0.000468 0.000297 20 H -0.000000 0.000001 0.001699 -0.001101 -0.000024 -0.000011 21 H 0.000000 0.000000 0.001948 -0.001483 -0.000068 -0.000016 22 O -0.000292 0.001105 -0.048096 -0.002048 -0.003983 0.003316 23 H -0.000082 -0.000023 -0.007855 0.000488 0.004705 0.000517 19 20 21 22 23 1 C -0.013126 0.000958 -0.000713 -0.072406 0.012001 2 C 0.031118 -0.002639 -0.002799 0.420610 -0.035297 3 C -0.008270 0.000119 0.000585 0.002146 -0.000577 4 H 0.000189 -0.000032 -0.000024 -0.000165 0.000031 5 H 0.008382 -0.000701 -0.000425 0.000151 -0.000023 6 H 0.000126 0.000006 -0.000009 -0.000055 -0.000012 7 C -0.009628 -0.000789 -0.000378 -0.001219 -0.000526 8 H -0.000429 -0.000006 0.000041 0.007288 -0.000263 9 H 0.019090 0.000673 0.000382 0.000207 -0.000178 10 H 0.000495 0.000009 0.000009 0.000121 0.000012 11 C -0.000205 0.000005 0.000009 0.000437 -0.000820 12 H -0.000002 -0.000001 -0.000001 0.000172 0.000055 13 H 0.000001 -0.000000 0.000000 -0.000292 -0.000082 14 H -0.000014 0.000001 0.000000 0.001105 -0.000023 15 C -0.023511 0.001699 0.001948 -0.048096 -0.007855 16 H 0.021011 -0.001101 -0.001483 -0.002048 0.000488 17 H 0.000468 -0.000024 -0.000068 -0.003983 0.004705 18 H 0.000297 -0.000011 -0.000016 0.003316 0.000517 19 O 7.774949 0.314433 0.309299 -0.008339 0.000210 20 H 0.314433 0.471650 -0.011919 0.000442 0.000013 21 H 0.309299 -0.011919 0.467755 0.002626 -0.000197 22 O -0.008339 0.000442 0.002626 7.517423 0.322243 23 H 0.000210 0.000013 -0.000197 0.322243 0.436115 Mulliken charges: 1 1 C 0.255880 2 C 0.291486 3 C -0.294327 4 H 0.103927 5 H 0.107672 6 H 0.106077 7 C -0.300758 8 H 0.103731 9 H 0.093794 10 H 0.108110 11 C -0.296456 12 H 0.112897 13 H 0.116975 14 H 0.119712 15 C -0.220590 16 H 0.161024 17 H 0.134141 18 H 0.122879 19 O -0.416544 20 H 0.227214 21 H 0.235377 22 O -0.141684 23 H 0.269462 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255880 2 C 0.291486 3 C 0.023350 7 C 0.004877 11 C 0.053128 15 C 0.197454 19 O 0.046047 22 O 0.127778 Electronic spatial extent (au): = 1121.4255 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2535 Y= -4.3128 Z= -1.0485 Tot= 4.6120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9980 YY= -33.7045 ZZ= -43.9567 XY= -0.0698 XZ= 3.3081 YZ= 3.7407 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5551 YY= 3.8486 ZZ= -6.4037 XY= -0.0698 XZ= 3.3081 YZ= 3.7407 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7313 YYY= -21.9424 ZZZ= 11.6089 XYY= 2.4655 XXY= 7.5979 XXZ= -3.8613 XZZ= -3.1790 YZZ= -5.9233 YYZ= -5.3707 XYZ= -6.1043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.0201 YYYY= -400.8227 ZZZZ= -324.0507 XXXY= -58.9408 XXXZ= 18.8766 YYYX= -45.8373 YYYZ= 40.1446 ZZZX= 2.3611 ZZZY= 17.6423 XXYY= -173.5787 XXZZ= -131.7158 YYZZ= -114.7672 XXYZ= 18.1270 YYXZ= 7.1595 ZZXY= -8.7567 N-N= 4.349127592597D+02 E-N=-1.762704431649D+03 KE= 3.860956322571D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.308 4.979 115.291 1.466 3.057 114.193 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32124. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000118386 -0.000053641 -0.000012188 2 6 0.000087068 -0.000074401 -0.000089509 3 6 -0.000000307 -0.000189586 0.000026218 4 1 -0.000315838 -0.000119873 0.000013267 5 1 0.000043652 -0.000539729 0.000113076 6 1 0.000235292 -0.000092008 -0.000050879 7 6 0.000097318 -0.000049765 -0.000029005 8 1 0.000246047 0.000028580 -0.000011461 9 1 0.000089578 -0.000204955 -0.000128296 10 1 -0.000039604 -0.000005674 0.000060997 11 6 0.000356730 0.000199000 0.000132283 12 1 -0.000273722 0.000897970 -0.000924827 13 1 0.000211519 0.000940763 0.001089340 14 1 0.000063350 -0.000765192 0.000074742 15 6 -0.000136651 -0.000092664 -0.000079142 16 1 -0.000086123 0.000451492 0.000048575 17 1 -0.000631975 -0.000183274 -0.000108685 18 1 0.000157029 -0.000263975 -0.000203331 19 8 -0.000148332 -0.000113673 -0.000136680 20 1 0.000483686 -0.000084379 0.000346070 21 1 -0.000387505 0.000290882 0.000096678 22 8 0.000036819 -0.000026748 -0.000110145 23 1 -0.000206417 0.000050851 -0.000117097 ------------------------------------------------------------------- Cartesian Forces: Max 0.001089340 RMS 0.000316214 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 33 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 3.29813 # OF POINTS ALONG THE PATH = 33 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.455095 0.559610 -0.100260 2 6 0 0.108653 -0.878188 -0.199495 3 6 0 0.034386 1.177951 1.238916 4 1 0 0.387989 2.207503 1.255980 5 1 0 -1.048944 1.184801 1.339757 6 1 0 0.465865 0.669094 2.097387 7 6 0 -0.102576 1.390057 -1.260010 8 1 0 0.157071 0.967277 -2.227159 9 1 0 -1.186258 1.462005 -1.186602 10 1 0 0.317502 2.392588 -1.201757 11 6 0 2.030049 0.476876 -0.194514 12 1 0 2.453403 1.217693 0.479636 13 1 0 2.433714 -0.494632 0.093069 14 1 0 2.341393 0.678730 -1.215930 15 6 0 0.100857 -1.802302 0.946666 16 1 0 -0.949909 -1.933744 1.223312 17 1 0 0.507861 -2.774646 0.671947 18 1 0 0.630120 -1.399024 1.801587 19 8 0 -2.643190 -0.628759 -0.063695 20 1 0 -3.283758 0.022189 0.240314 21 1 0 -2.932415 -0.859413 -0.952609 22 8 0 -0.081751 -1.334903 -1.378979 23 1 0 -0.195157 -2.300761 -1.407560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482273 0.000000 3 C 1.533863 2.510429 0.000000 4 H 2.135284 3.423145 1.088716 0.000000 5 H 2.174085 2.822278 1.088034 1.765705 0.000000 6 H 2.200398 2.792373 1.087236 1.755202 1.770481 7 C 1.531554 2.512817 2.511649 2.690553 2.774261 8 H 2.186026 2.742173 3.474639 3.704557 3.771562 9 H 2.165293 2.850909 2.730164 3.000038 2.545228 10 H 2.142903 3.427262 2.740873 2.465704 3.128133 11 C 1.579940 2.351167 2.555172 2.792017 3.512170 12 H 2.182335 3.217420 2.535692 2.418340 3.606567 13 H 2.250275 2.374577 3.141222 3.583139 4.062466 14 H 2.194773 2.905557 3.405551 3.501895 4.275748 15 C 2.607713 1.472321 2.995287 4.031955 3.224802 16 H 3.153204 2.063766 3.263698 4.352122 3.122289 17 H 3.422916 2.124930 4.021028 5.017696 4.306604 18 H 2.735672 2.132492 2.704127 3.655592 3.115878 19 O 3.318573 2.766460 3.482874 4.355912 2.792902 20 H 3.792603 3.537310 3.652817 4.391914 2.748607 21 H 3.770325 3.132991 4.213733 5.030798 3.602946 22 O 2.347872 1.279072 3.630606 4.439854 3.830913 23 H 3.211477 1.890882 4.376981 5.268676 4.519496 6 7 8 9 10 6 H 0.000000 7 C 3.480664 0.000000 8 H 4.345798 1.086986 0.000000 9 H 3.760691 1.088545 1.769760 0.000000 10 H 3.725157 1.088543 1.763150 1.768476 0.000000 11 C 2.781443 2.552894 2.807166 3.507042 2.759947 12 H 2.620761 3.096628 3.558453 4.010383 2.961340 13 H 3.040391 3.437389 3.564230 4.309314 3.806700 14 H 3.807330 2.545764 2.424274 3.613682 2.652102 15 C 2.750489 3.886124 4.212706 4.106482 4.718025 16 H 3.089205 4.234680 4.641883 4.170690 5.119027 17 H 3.727330 4.631398 4.746563 4.926810 5.499756 18 H 2.095612 4.205852 4.696163 4.518184 4.847074 19 O 4.002614 3.458541 3.881929 2.784756 4.380573 20 H 4.234015 3.773851 4.338309 2.916962 4.546145 21 H 4.815300 3.628030 3.808701 2.914241 4.604297 22 O 4.049815 2.727635 2.465051 3.013244 3.752998 23 H 4.641297 3.694926 3.387607 3.897372 4.725748 11 12 13 14 15 11 C 0.000000 12 H 1.087435 0.000000 13 H 1.090632 1.755528 0.000000 14 H 1.086724 1.782686 1.760335 0.000000 15 C 3.196675 3.856548 2.807286 3.981500 0.000000 16 H 4.086743 4.697568 3.846738 4.858764 1.094495 17 H 3.693265 4.445322 3.040144 4.341857 1.089301 18 H 3.076235 3.452408 2.643843 4.043627 1.083348 19 O 4.804030 5.447922 5.081095 5.280458 3.150845 20 H 5.350922 5.865281 5.742671 5.847565 3.909388 21 H 5.194846 5.947498 5.479220 5.499843 3.700949 22 O 3.024103 4.049345 3.033240 3.154826 2.379166 23 H 3.760091 4.791231 3.524904 3.917674 2.424554 16 17 18 19 20 16 H 0.000000 17 H 1.770936 0.000000 18 H 1.765452 1.784200 0.000000 19 O 2.495310 3.882670 3.845406 0.000000 20 H 3.199814 4.731275 4.447006 0.962539 0.000000 21 H 3.133552 4.259436 4.535243 0.962819 1.524378 22 O 2.807886 2.574257 3.259888 2.964723 3.836230 23 H 2.761492 2.245695 3.434069 3.254908 4.201314 21 22 23 21 H 0.000000 22 O 2.921330 0.000000 23 H 3.126826 0.972913 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0976959 1.5157731 1.3714195 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9182282788 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8838300754 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000816 -0.001206 -0.000973 Rot= 1.000000 -0.000205 0.000144 -0.000162 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1229 877. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1476 763. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.145695480 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27799485D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26323 -19.15002 -10.36171 -10.23931 -10.21797 Alpha occ. eigenvalues -- -10.19984 -10.18523 -10.18103 -1.18616 -1.03491 Alpha occ. eigenvalues -- -0.88275 -0.80396 -0.73347 -0.72182 -0.70630 Alpha occ. eigenvalues -- -0.62269 -0.56505 -0.55461 -0.52680 -0.52481 Alpha occ. eigenvalues -- -0.47355 -0.46593 -0.44696 -0.44218 -0.43869 Alpha occ. eigenvalues -- -0.41950 -0.41467 -0.40727 -0.39239 -0.38252 Alpha occ. eigenvalues -- -0.36727 -0.36514 -0.34037 Alpha virt. eigenvalues -- -0.11148 -0.00664 0.02364 0.03863 0.05729 Alpha virt. eigenvalues -- 0.06751 0.07345 0.08131 0.08794 0.09588 Alpha virt. eigenvalues -- 0.10104 0.10593 0.10968 0.12346 0.13282 Alpha virt. eigenvalues -- 0.13701 0.14513 0.15087 0.16672 0.17260 Alpha virt. eigenvalues -- 0.18673 0.19593 0.21725 0.22076 0.23084 Alpha virt. eigenvalues -- 0.24765 0.25396 0.27070 0.27603 0.28447 Alpha virt. eigenvalues -- 0.30372 0.31197 0.31638 0.33387 0.35694 Alpha virt. eigenvalues -- 0.36280 0.37649 0.38135 0.38358 0.38910 Alpha virt. eigenvalues -- 0.39275 0.39629 0.40904 0.41347 0.42418 Alpha virt. eigenvalues -- 0.43266 0.44094 0.44481 0.44804 0.45438 Alpha virt. eigenvalues -- 0.46320 0.46668 0.47637 0.49393 0.49568 Alpha virt. eigenvalues -- 0.50540 0.51010 0.52364 0.53794 0.54048 Alpha virt. eigenvalues -- 0.54284 0.56768 0.58191 0.59506 0.60082 Alpha virt. eigenvalues -- 0.62659 0.62850 0.66026 0.68925 0.70432 Alpha virt. eigenvalues -- 0.73478 0.75207 0.76080 0.77791 0.79481 Alpha virt. eigenvalues -- 0.80014 0.80998 0.81416 0.82772 0.84077 Alpha virt. eigenvalues -- 0.84857 0.87351 0.88997 0.89384 0.90202 Alpha virt. eigenvalues -- 0.91083 0.93009 0.93552 0.95325 0.96598 Alpha virt. eigenvalues -- 0.97474 0.97839 0.98781 1.01102 1.02716 Alpha virt. eigenvalues -- 1.03690 1.05000 1.06533 1.07611 1.08020 Alpha virt. eigenvalues -- 1.08248 1.10726 1.12283 1.14597 1.14717 Alpha virt. eigenvalues -- 1.17197 1.17989 1.18435 1.19666 1.21464 Alpha virt. eigenvalues -- 1.22329 1.23264 1.23990 1.24843 1.25834 Alpha virt. eigenvalues -- 1.27676 1.29738 1.30588 1.30983 1.32724 Alpha virt. eigenvalues -- 1.33688 1.34815 1.37948 1.39120 1.40154 Alpha virt. eigenvalues -- 1.41737 1.42842 1.43343 1.45520 1.45917 Alpha virt. eigenvalues -- 1.47631 1.48332 1.49361 1.51282 1.52609 Alpha virt. eigenvalues -- 1.53936 1.54247 1.55742 1.56575 1.56963 Alpha virt. eigenvalues -- 1.59348 1.60240 1.61660 1.61834 1.65005 Alpha virt. eigenvalues -- 1.66624 1.67562 1.69765 1.71441 1.74510 Alpha virt. eigenvalues -- 1.76335 1.78097 1.79014 1.82466 1.86095 Alpha virt. eigenvalues -- 1.88353 1.89383 1.92010 1.93125 1.96009 Alpha virt. eigenvalues -- 1.96430 2.00305 2.02004 2.03397 2.06604 Alpha virt. eigenvalues -- 2.07860 2.14433 2.15801 2.19183 2.20054 Alpha virt. eigenvalues -- 2.22763 2.25481 2.27232 2.31150 2.35621 Alpha virt. eigenvalues -- 2.37693 2.42329 2.44780 2.47813 2.49023 Alpha virt. eigenvalues -- 2.49560 2.49873 2.51559 2.55420 2.56221 Alpha virt. eigenvalues -- 2.57215 2.58628 2.59972 2.61498 2.64301 Alpha virt. eigenvalues -- 2.65905 2.67848 2.68592 2.72759 2.73374 Alpha virt. eigenvalues -- 2.73757 2.75541 2.77566 2.78637 2.79549 Alpha virt. eigenvalues -- 2.80956 2.82059 2.84235 2.85139 2.86878 Alpha virt. eigenvalues -- 2.89245 2.90605 2.91149 2.91723 2.93147 Alpha virt. eigenvalues -- 2.94361 2.96321 2.96788 2.97550 3.00796 Alpha virt. eigenvalues -- 3.01224 3.02841 3.04097 3.05906 3.07152 Alpha virt. eigenvalues -- 3.07389 3.08791 3.10034 3.11697 3.13715 Alpha virt. eigenvalues -- 3.16334 3.16782 3.18211 3.19361 3.20192 Alpha virt. eigenvalues -- 3.20656 3.21959 3.24576 3.25774 3.26479 Alpha virt. eigenvalues -- 3.27092 3.28529 3.29283 3.30052 3.31651 Alpha virt. eigenvalues -- 3.33237 3.34145 3.34592 3.35753 3.36163 Alpha virt. eigenvalues -- 3.37466 3.37983 3.40652 3.41652 3.42323 Alpha virt. eigenvalues -- 3.44288 3.45832 3.46545 3.47710 3.48873 Alpha virt. eigenvalues -- 3.50249 3.51520 3.52055 3.53683 3.54984 Alpha virt. eigenvalues -- 3.56332 3.57700 3.58657 3.59732 3.61059 Alpha virt. eigenvalues -- 3.63419 3.63699 3.66006 3.66786 3.67775 Alpha virt. eigenvalues -- 3.68798 3.70561 3.71643 3.73106 3.74822 Alpha virt. eigenvalues -- 3.76174 3.77191 3.79134 3.80132 3.82469 Alpha virt. eigenvalues -- 3.84366 3.86427 3.88126 3.89535 3.90141 Alpha virt. eigenvalues -- 3.90990 3.93398 3.94334 3.95545 3.96754 Alpha virt. eigenvalues -- 3.97855 3.98549 4.00372 4.02007 4.04060 Alpha virt. eigenvalues -- 4.04875 4.05040 4.06450 4.08685 4.08849 Alpha virt. eigenvalues -- 4.09456 4.10218 4.10966 4.11628 4.13208 Alpha virt. eigenvalues -- 4.14492 4.15239 4.15656 4.15802 4.16874 Alpha virt. eigenvalues -- 4.17680 4.18612 4.19560 4.21382 4.22997 Alpha virt. eigenvalues -- 4.23556 4.25196 4.26697 4.29632 4.32025 Alpha virt. eigenvalues -- 4.33789 4.35267 4.37572 4.38095 4.40901 Alpha virt. eigenvalues -- 4.44396 4.47278 4.49964 4.51708 4.52461 Alpha virt. eigenvalues -- 4.53351 4.55062 4.56928 4.58106 4.62392 Alpha virt. eigenvalues -- 4.63715 4.64465 4.65761 4.67549 4.68064 Alpha virt. eigenvalues -- 4.69674 4.70541 4.71731 4.72576 4.73295 Alpha virt. eigenvalues -- 4.75246 4.77000 4.80818 4.81499 4.82148 Alpha virt. eigenvalues -- 4.84018 4.86805 4.88877 4.94034 4.97856 Alpha virt. eigenvalues -- 5.02556 5.07155 5.10030 5.12117 5.13334 Alpha virt. eigenvalues -- 5.15931 5.17173 5.19222 5.21026 5.22392 Alpha virt. eigenvalues -- 5.23014 5.23600 5.24548 5.28339 5.30618 Alpha virt. eigenvalues -- 5.31928 5.33468 5.34432 5.36489 5.38199 Alpha virt. eigenvalues -- 5.38520 5.40150 5.42127 5.42750 5.46218 Alpha virt. eigenvalues -- 5.46882 5.48341 5.49410 5.54411 5.56741 Alpha virt. eigenvalues -- 5.58715 5.60784 5.63000 5.64669 5.64953 Alpha virt. eigenvalues -- 5.67611 5.70160 5.70717 5.73773 5.75530 Alpha virt. eigenvalues -- 5.91577 5.97547 6.10299 6.12087 6.37863 Alpha virt. eigenvalues -- 6.39768 6.41545 6.52153 6.53218 6.55102 Alpha virt. eigenvalues -- 6.61259 6.71435 6.75005 6.78101 6.80965 Alpha virt. eigenvalues -- 6.87928 7.02294 7.36241 7.37219 7.39187 Alpha virt. eigenvalues -- 7.44629 7.66289 22.84267 23.07874 23.54456 Alpha virt. eigenvalues -- 23.64926 23.69416 23.79127 43.72234 44.08150 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962456 0.267861 0.311981 -0.036531 -0.041186 -0.016939 2 C 0.267861 4.892435 -0.022873 0.010598 -0.003207 -0.014637 3 C 0.311981 -0.022873 4.899866 0.411099 0.418899 0.406628 4 H -0.036531 0.010598 0.411099 0.564660 -0.019611 -0.021779 5 H -0.041186 -0.003207 0.418899 -0.019611 0.546540 -0.017985 6 H -0.016939 -0.014637 0.406628 -0.021779 -0.017985 0.555617 7 C 0.319998 -0.050600 -0.055359 -0.010411 -0.006755 0.008987 8 H -0.007114 -0.021607 0.008212 0.000037 -0.000093 -0.000381 9 H -0.046883 -0.003571 -0.007019 -0.000291 0.003049 0.000038 10 H -0.044617 0.013555 -0.008637 0.002792 0.000345 0.000071 11 C 0.276763 0.005280 -0.033099 -0.008108 0.006728 -0.005842 12 H -0.035939 0.003323 -0.010454 0.002973 0.000298 -0.000661 13 H -0.037240 0.003713 -0.000930 0.000134 -0.000314 0.001314 14 H -0.030130 -0.003997 0.007048 0.000190 -0.000339 -0.000161 15 C -0.042672 0.308771 -0.018042 0.000121 -0.001445 0.000464 16 H 0.000650 -0.019684 0.000687 0.000071 -0.000203 -0.000716 17 H 0.003367 -0.025236 0.000979 0.000001 -0.000066 0.000173 18 H 0.014787 -0.042932 -0.008894 0.000329 0.000038 -0.000330 19 O -0.012331 0.030343 -0.008333 0.000186 0.008369 0.000134 20 H 0.000951 -0.002596 0.000123 -0.000032 -0.000697 0.000006 21 H -0.000696 -0.002775 0.000584 -0.000024 -0.000421 -0.000009 22 O -0.072309 0.420862 0.002169 -0.000165 0.000154 -0.000057 23 H 0.011975 -0.035289 -0.000580 0.000032 -0.000023 -0.000012 7 8 9 10 11 12 1 C 0.319998 -0.007114 -0.046883 -0.044617 0.276763 -0.035939 2 C -0.050600 -0.021607 -0.003571 0.013555 0.005280 0.003323 3 C -0.055359 0.008212 -0.007019 -0.008637 -0.033099 -0.010454 4 H -0.010411 0.000037 -0.000291 0.002792 -0.008108 0.002973 5 H -0.006755 -0.000093 0.003049 0.000345 0.006728 0.000298 6 H 0.008987 -0.000381 0.000038 0.000071 -0.005842 -0.000661 7 C 4.916287 0.400299 0.409965 0.415769 -0.032479 -0.000542 8 H 0.400299 0.555908 -0.020305 -0.020002 -0.007043 0.000107 9 H 0.409965 -0.020305 0.559463 -0.016539 0.006070 -0.000301 10 H 0.415769 -0.020002 -0.016539 0.553582 -0.005465 0.000951 11 C -0.032479 -0.007043 0.006070 -0.005465 4.876924 0.409335 12 H -0.000542 0.000107 -0.000301 0.000951 0.409335 0.555366 13 H 0.006439 0.000126 -0.000349 0.000083 0.398877 -0.016369 14 H -0.012481 0.002660 0.000247 -0.000394 0.416469 -0.020708 15 C 0.003286 -0.000888 0.002761 -0.000012 -0.004345 -0.000525 16 H -0.000028 -0.000004 -0.000338 -0.000026 0.001241 -0.000013 17 H -0.000417 -0.000002 -0.000024 0.000016 -0.001628 0.000099 18 H 0.000662 -0.000028 -0.000086 -0.000046 -0.002029 0.000003 19 O -0.009835 -0.000413 0.019137 0.000492 -0.000207 -0.000002 20 H -0.000791 -0.000006 0.000667 0.000009 0.000006 -0.000001 21 H -0.000394 0.000040 0.000403 0.000009 0.000007 -0.000001 22 O -0.001221 0.007252 0.000193 0.000123 0.000415 0.000158 23 H -0.000521 -0.000262 -0.000181 0.000012 -0.000782 0.000055 13 14 15 16 17 18 1 C -0.037240 -0.030130 -0.042672 0.000650 0.003367 0.014787 2 C 0.003713 -0.003997 0.308771 -0.019684 -0.025236 -0.042932 3 C -0.000930 0.007048 -0.018042 0.000687 0.000979 -0.008894 4 H 0.000134 0.000190 0.000121 0.000071 0.000001 0.000329 5 H -0.000314 -0.000339 -0.001445 -0.000203 -0.000066 0.000038 6 H 0.001314 -0.000161 0.000464 -0.000716 0.000173 -0.000330 7 C 0.006439 -0.012481 0.003286 -0.000028 -0.000417 0.000662 8 H 0.000126 0.002660 -0.000888 -0.000004 -0.000002 -0.000028 9 H -0.000349 0.000247 0.002761 -0.000338 -0.000024 -0.000086 10 H 0.000083 -0.000394 -0.000012 -0.000026 0.000016 -0.000046 11 C 0.398877 0.416469 -0.004345 0.001241 -0.001628 -0.002029 12 H -0.016369 -0.020708 -0.000525 -0.000013 0.000099 0.000003 13 H 0.548717 -0.017320 -0.003023 0.000227 -0.001050 0.000156 14 H -0.017320 0.537697 0.000331 -0.000031 0.000116 -0.000057 15 C -0.003023 0.000331 4.867645 0.369126 0.402691 0.411640 16 H 0.000227 -0.000031 0.369126 0.489690 -0.009059 -0.009527 17 H -0.001050 0.000116 0.402691 -0.009059 0.512180 -0.016873 18 H 0.000156 -0.000057 0.411640 -0.009527 -0.016873 0.526001 19 O 0.000002 -0.000014 -0.023705 0.021126 0.000447 0.000325 20 H -0.000000 0.000001 0.001703 -0.001121 -0.000023 -0.000012 21 H 0.000000 0.000000 0.001988 -0.001488 -0.000066 -0.000018 22 O -0.000233 0.001160 -0.047937 -0.002041 -0.003989 0.003304 23 H -0.000075 -0.000034 -0.007953 0.000498 0.004740 0.000518 19 20 21 22 23 1 C -0.012331 0.000951 -0.000696 -0.072309 0.011975 2 C 0.030343 -0.002596 -0.002775 0.420862 -0.035289 3 C -0.008333 0.000123 0.000584 0.002169 -0.000580 4 H 0.000186 -0.000032 -0.000024 -0.000165 0.000032 5 H 0.008369 -0.000697 -0.000421 0.000154 -0.000023 6 H 0.000134 0.000006 -0.000009 -0.000057 -0.000012 7 C -0.009835 -0.000791 -0.000394 -0.001221 -0.000521 8 H -0.000413 -0.000006 0.000040 0.007252 -0.000262 9 H 0.019137 0.000667 0.000403 0.000193 -0.000181 10 H 0.000492 0.000009 0.000009 0.000123 0.000012 11 C -0.000207 0.000006 0.000007 0.000415 -0.000782 12 H -0.000002 -0.000001 -0.000001 0.000158 0.000055 13 H 0.000002 -0.000000 0.000000 -0.000233 -0.000075 14 H -0.000014 0.000001 0.000000 0.001160 -0.000034 15 C -0.023705 0.001703 0.001988 -0.047937 -0.007953 16 H 0.021126 -0.001121 -0.001488 -0.002041 0.000498 17 H 0.000447 -0.000023 -0.000066 -0.003989 0.004740 18 H 0.000325 -0.000012 -0.000018 0.003304 0.000518 19 O 7.775204 0.314414 0.309585 -0.008231 0.000227 20 H 0.314414 0.471433 -0.011976 0.000443 0.000012 21 H 0.309585 -0.011976 0.467438 0.002541 -0.000201 22 O -0.008231 0.000443 0.002541 7.516094 0.322297 23 H 0.000227 0.000012 -0.000201 0.322297 0.436106 Mulliken charges: 1 1 C 0.253799 2 C 0.292263 3 C -0.294054 4 H 0.103728 5 H 0.107927 6 H 0.106077 7 C -0.299857 8 H 0.103508 9 H 0.093893 10 H 0.107929 11 C -0.297089 12 H 0.112846 13 H 0.117115 14 H 0.119745 15 C -0.219982 16 H 0.160960 17 H 0.133624 18 H 0.123066 19 O -0.416919 20 H 0.227489 21 H 0.235473 22 O -0.140981 23 H 0.269441 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253799 2 C 0.292263 3 C 0.023677 7 C 0.005473 11 C 0.052618 15 C 0.197668 19 O 0.046042 22 O 0.128460 Electronic spatial extent (au): = 1121.8166 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2739 Y= -4.2996 Z= -1.0384 Tot= 4.6030 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0232 YY= -33.7301 ZZ= -43.9352 XY= -0.0708 XZ= 3.2947 YZ= 3.7493 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5396 YY= 3.8328 ZZ= -6.3724 XY= -0.0708 XZ= 3.2947 YZ= 3.7493 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7826 YYY= -21.7725 ZZZ= 11.6381 XYY= 2.4522 XXY= 7.6962 XXZ= -3.7775 XZZ= -3.3117 YZZ= -5.9542 YYZ= -5.3344 XYZ= -6.1258 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.3004 YYYY= -400.5237 ZZZZ= -324.1815 XXXY= -59.4714 XXXZ= 19.0078 YYYX= -46.2118 YYYZ= 40.2366 ZZZX= 2.4203 ZZZY= 17.6775 XXYY= -173.8861 XXZZ= -131.5540 YYZZ= -114.7573 XXYZ= 18.1158 YYXZ= 7.2994 ZZXY= -8.9832 N-N= 4.348838300754D+02 E-N=-1.762646102029D+03 KE= 3.860958465228D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.199 4.994 115.276 1.478 3.073 114.297 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000103007 -0.000051724 -0.000010326 2 6 0.000084868 -0.000066760 -0.000094004 3 6 -0.000002439 -0.000181069 0.000026628 4 1 -0.000305082 -0.000116079 0.000015294 5 1 0.000038048 -0.000515586 0.000111342 6 1 0.000222502 -0.000086807 -0.000045534 7 6 0.000088711 -0.000037658 -0.000020867 8 1 0.000223659 0.000043411 -0.000009491 9 1 0.000080259 -0.000178482 -0.000111163 10 1 -0.000036678 0.000002897 0.000071035 11 6 0.000372251 0.000163452 0.000124390 12 1 -0.000290019 0.000840121 -0.000990204 13 1 0.000156035 0.000972556 0.001104340 14 1 0.000048753 -0.000855100 0.000126093 15 6 -0.000121993 -0.000085924 -0.000080668 16 1 -0.000061746 0.000438723 0.000052175 17 1 -0.000602031 -0.000172762 -0.000112463 18 1 0.000169503 -0.000255053 -0.000207961 19 8 -0.000116385 -0.000092429 -0.000117361 20 1 0.000389501 -0.000070151 0.000337075 21 1 -0.000367266 0.000280998 0.000080328 22 8 0.000062475 -0.000013430 -0.000116426 23 1 -0.000135936 0.000036857 -0.000132230 ------------------------------------------------------------------- Cartesian Forces: Max 0.001104340 RMS 0.000315615 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 34 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 3.39801 # OF POINTS ALONG THE PATH = 34 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457228 0.558562 -0.100812 2 6 0 0.110286 -0.879359 -0.201562 3 6 0 0.034464 1.173851 1.239292 4 1 0 0.381790 2.205517 1.256250 5 1 0 -1.048661 1.174059 1.342136 6 1 0 0.470639 0.667131 2.096690 7 6 0 -0.100712 1.389300 -1.260277 8 1 0 0.161703 0.968219 -2.227442 9 1 0 -1.184702 1.458406 -1.188814 10 1 0 0.316818 2.392775 -1.200215 11 6 0 2.031539 0.481060 -0.193256 12 1 0 2.449949 1.240277 0.463539 13 1 0 2.439108 -0.481289 0.118423 14 1 0 2.343379 0.661269 -1.218680 15 6 0 0.098794 -1.803228 0.944526 16 1 0 -0.952310 -1.924657 1.224751 17 1 0 0.495856 -2.779402 0.669255 18 1 0 0.634187 -1.403999 1.797602 19 8 0 -2.643605 -0.631183 -0.064677 20 1 0 -3.277532 0.022062 0.248032 21 1 0 -2.940545 -0.854188 -0.952982 22 8 0 -0.080127 -1.334900 -1.381308 23 1 0 -0.197547 -2.300283 -1.410471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482612 0.000000 3 C 1.534011 2.509479 0.000000 4 H 2.135361 3.422775 1.088695 0.000000 5 H 2.174543 2.818277 1.087997 1.765637 0.000000 6 H 2.200223 2.793466 1.087265 1.755239 1.770481 7 C 1.531595 2.512412 2.512476 2.689223 2.778036 8 H 2.185797 2.742331 3.475157 3.703437 3.774815 9 H 2.165503 2.849001 2.731855 2.998401 2.550503 10 H 2.143067 3.427364 2.741659 2.464448 3.132626 11 C 1.578925 2.354150 2.553520 2.792220 3.510742 12 H 2.180404 3.226335 2.537868 2.416064 3.607852 13 H 2.248822 2.384169 3.127004 3.570173 4.049961 14 H 2.194936 2.897373 3.411079 3.515368 4.280966 15 C 2.607538 1.472135 2.992328 4.030793 3.215428 16 H 3.148061 2.063038 3.251874 4.340409 3.102435 17 H 3.425858 2.125359 4.020702 5.020657 4.297459 18 H 2.736226 2.132223 2.704938 3.658602 3.112203 19 O 3.321441 2.768438 3.482892 4.352554 2.789600 20 H 3.789190 3.534403 3.643972 4.378882 2.737156 21 H 3.777157 3.142106 4.215410 5.027962 3.600079 22 O 2.348109 1.278896 3.629671 4.438990 3.827542 23 H 3.211997 1.890831 4.375463 5.267756 4.513567 6 7 8 9 10 6 H 0.000000 7 C 3.480976 0.000000 8 H 4.345597 1.087004 0.000000 9 H 3.763085 1.088539 1.769700 0.000000 10 H 3.724391 1.088531 1.763126 1.768542 0.000000 11 C 2.777568 2.551455 2.805623 3.505787 2.758420 12 H 2.629325 3.082145 3.542804 3.998567 2.940506 13 H 3.017827 3.442470 3.576413 4.313152 3.808301 14 H 3.807738 2.550557 2.423124 3.617136 2.665596 15 C 2.751077 3.884996 4.212630 4.103261 4.717402 16 H 3.082601 4.228817 4.639762 4.162260 5.111884 17 H 3.730523 4.632177 4.748387 4.922978 5.502580 18 H 2.098996 4.206330 4.695917 4.518893 4.848001 19 O 4.006950 3.460942 3.886566 2.785402 4.381538 20 H 4.228763 3.773132 4.341834 2.916770 4.542802 21 H 4.821938 3.632123 3.816982 2.913192 4.605899 22 O 4.050672 2.726965 2.465518 3.009933 3.753121 23 H 4.642434 3.693908 3.388157 3.892473 4.725840 11 12 13 14 15 11 C 0.000000 12 H 1.087592 0.000000 13 H 1.090583 1.755851 0.000000 14 H 1.086837 1.782265 1.761376 0.000000 15 C 3.201253 3.875848 2.811946 3.973836 0.000000 16 H 4.086755 4.708674 3.848245 4.849632 1.094573 17 H 3.705788 4.474217 3.059570 4.337725 1.089197 18 H 3.077264 3.474034 2.632257 4.035422 1.083405 19 O 4.807348 5.452126 5.088219 5.279410 3.148481 20 H 5.347115 5.859567 5.740220 5.844183 3.900815 21 H 5.204006 5.954052 5.497965 5.503368 3.706588 22 O 3.027922 4.054168 3.053586 3.143965 2.379254 23 H 3.766470 4.801740 3.549394 3.906901 2.425055 16 17 18 19 20 16 H 0.000000 17 H 1.770974 0.000000 18 H 1.765280 1.784387 0.000000 19 O 2.489213 3.874238 3.848279 0.000000 20 H 3.185961 4.718483 4.442562 0.962486 0.000000 21 H 3.137117 4.259924 4.543865 0.962803 1.524405 22 O 2.810704 2.573548 3.258909 2.966506 3.836599 23 H 2.766795 2.244019 3.433195 3.252731 4.198836 21 22 23 21 H 0.000000 22 O 2.931985 0.000000 23 H 3.134410 0.972935 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0996029 1.5137429 1.3710380 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8913874570 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8569881145 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.90D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000825 -0.001063 -0.000975 Rot= 1.000000 -0.000210 0.000147 -0.000141 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7291443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1556. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1553 759. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1556. Iteration 1 A^-1*A deviation from orthogonality is 3.81D-15 for 1548 766. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.145947381 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27912106D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.34D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.43D-02 3.33D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.07D-04 2.35D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.48D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.41D-09 4.15D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.57D-12 1.40D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.45D-15 3.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26338 -19.15004 -10.36170 -10.23923 -10.21796 Alpha occ. eigenvalues -- -10.19965 -10.18526 -10.18103 -1.18628 -1.03495 Alpha occ. eigenvalues -- -0.88272 -0.80402 -0.73351 -0.72167 -0.70633 Alpha occ. eigenvalues -- -0.62267 -0.56510 -0.55456 -0.52685 -0.52489 Alpha occ. eigenvalues -- -0.47348 -0.46585 -0.44716 -0.44214 -0.43871 Alpha occ. eigenvalues -- -0.41942 -0.41456 -0.40728 -0.39245 -0.38252 Alpha occ. eigenvalues -- -0.36725 -0.36519 -0.34040 Alpha virt. eigenvalues -- -0.11165 -0.00663 0.02358 0.03857 0.05740 Alpha virt. eigenvalues -- 0.06791 0.07323 0.08120 0.08783 0.09587 Alpha virt. eigenvalues -- 0.10133 0.10645 0.10978 0.12325 0.13328 Alpha virt. eigenvalues -- 0.13735 0.14518 0.15104 0.16706 0.17247 Alpha virt. eigenvalues -- 0.18680 0.19510 0.21707 0.22043 0.23118 Alpha virt. eigenvalues -- 0.24780 0.25386 0.27053 0.27592 0.28441 Alpha virt. eigenvalues -- 0.30361 0.31151 0.31690 0.33362 0.35740 Alpha virt. eigenvalues -- 0.36330 0.37623 0.38095 0.38367 0.38897 Alpha virt. eigenvalues -- 0.39264 0.39641 0.40853 0.41384 0.42420 Alpha virt. eigenvalues -- 0.43281 0.44171 0.44509 0.44780 0.45422 Alpha virt. eigenvalues -- 0.46307 0.46691 0.47638 0.49369 0.49582 Alpha virt. eigenvalues -- 0.50525 0.51008 0.52456 0.53830 0.54013 Alpha virt. eigenvalues -- 0.54301 0.56734 0.58288 0.59457 0.60076 Alpha virt. eigenvalues -- 0.62608 0.62809 0.66112 0.68931 0.70434 Alpha virt. eigenvalues -- 0.73677 0.75191 0.76093 0.77621 0.79493 Alpha virt. eigenvalues -- 0.79989 0.80953 0.81462 0.82717 0.84010 Alpha virt. eigenvalues -- 0.84768 0.87161 0.88900 0.89367 0.90151 Alpha virt. eigenvalues -- 0.91093 0.93079 0.93514 0.95315 0.96500 Alpha virt. eigenvalues -- 0.97450 0.97872 0.98877 1.01065 1.02649 Alpha virt. eigenvalues -- 1.03782 1.05020 1.06604 1.07620 1.08129 Alpha virt. eigenvalues -- 1.08339 1.10765 1.12508 1.14558 1.14628 Alpha virt. eigenvalues -- 1.17243 1.17867 1.18327 1.19575 1.21532 Alpha virt. eigenvalues -- 1.22155 1.23203 1.23801 1.24896 1.25954 Alpha virt. eigenvalues -- 1.27814 1.29734 1.30539 1.31086 1.32666 Alpha virt. eigenvalues -- 1.33734 1.34929 1.37886 1.39066 1.40164 Alpha virt. eigenvalues -- 1.41607 1.42899 1.43353 1.45509 1.45932 Alpha virt. eigenvalues -- 1.47639 1.48445 1.49354 1.51093 1.52657 Alpha virt. eigenvalues -- 1.53936 1.54301 1.55795 1.56457 1.56979 Alpha virt. eigenvalues -- 1.59298 1.60287 1.61677 1.61798 1.64965 Alpha virt. eigenvalues -- 1.66641 1.67709 1.69789 1.71555 1.74552 Alpha virt. eigenvalues -- 1.76351 1.78208 1.79094 1.82717 1.86263 Alpha virt. eigenvalues -- 1.88184 1.89377 1.92009 1.93078 1.95977 Alpha virt. eigenvalues -- 1.96357 2.00244 2.01994 2.03380 2.06692 Alpha virt. eigenvalues -- 2.07846 2.14403 2.15592 2.19226 2.20062 Alpha virt. eigenvalues -- 2.22618 2.25417 2.27227 2.30978 2.35570 Alpha virt. eigenvalues -- 2.37600 2.42352 2.44762 2.47907 2.48786 Alpha virt. eigenvalues -- 2.49543 2.49880 2.51536 2.55463 2.56021 Alpha virt. eigenvalues -- 2.57304 2.58702 2.59924 2.61537 2.64231 Alpha virt. eigenvalues -- 2.66026 2.68037 2.68577 2.72702 2.73431 Alpha virt. eigenvalues -- 2.73817 2.75612 2.77594 2.78563 2.79604 Alpha virt. eigenvalues -- 2.80977 2.82070 2.84187 2.85060 2.86795 Alpha virt. eigenvalues -- 2.89270 2.90582 2.90809 2.91710 2.93185 Alpha virt. eigenvalues -- 2.94442 2.96232 2.96840 2.97495 3.00756 Alpha virt. eigenvalues -- 3.01304 3.02799 3.04082 3.05889 3.07229 Alpha virt. eigenvalues -- 3.07488 3.08915 3.10084 3.11632 3.13626 Alpha virt. eigenvalues -- 3.16315 3.16652 3.18288 3.19385 3.20140 Alpha virt. eigenvalues -- 3.20680 3.21993 3.24460 3.25745 3.26398 Alpha virt. eigenvalues -- 3.26994 3.28614 3.29318 3.30080 3.31554 Alpha virt. eigenvalues -- 3.33288 3.34114 3.34699 3.35604 3.36198 Alpha virt. eigenvalues -- 3.37491 3.38026 3.40579 3.41638 3.42427 Alpha virt. eigenvalues -- 3.44370 3.45792 3.46663 3.47601 3.48933 Alpha virt. eigenvalues -- 3.50333 3.51625 3.52071 3.53641 3.54834 Alpha virt. eigenvalues -- 3.56302 3.57633 3.58493 3.59767 3.60907 Alpha virt. eigenvalues -- 3.63393 3.63763 3.66053 3.66820 3.67715 Alpha virt. eigenvalues -- 3.69062 3.70499 3.71537 3.72948 3.74810 Alpha virt. eigenvalues -- 3.76144 3.77189 3.78922 3.80040 3.82546 Alpha virt. eigenvalues -- 3.84267 3.86515 3.87997 3.89763 3.90272 Alpha virt. eigenvalues -- 3.90954 3.93314 3.94370 3.95644 3.96644 Alpha virt. eigenvalues -- 3.97890 3.98479 4.00354 4.01903 4.04234 Alpha virt. eigenvalues -- 4.04902 4.04989 4.06543 4.08768 4.08806 Alpha virt. eigenvalues -- 4.09495 4.10210 4.11059 4.11639 4.13204 Alpha virt. eigenvalues -- 4.14621 4.15270 4.15741 4.15888 4.16870 Alpha virt. eigenvalues -- 4.17767 4.18572 4.19539 4.21436 4.23043 Alpha virt. eigenvalues -- 4.23561 4.25232 4.26696 4.29605 4.32090 Alpha virt. eigenvalues -- 4.33810 4.35356 4.37650 4.37988 4.40942 Alpha virt. eigenvalues -- 4.44333 4.47138 4.49562 4.51583 4.52629 Alpha virt. eigenvalues -- 4.53284 4.55028 4.56979 4.58151 4.62399 Alpha virt. eigenvalues -- 4.63708 4.64489 4.65786 4.67578 4.68008 Alpha virt. eigenvalues -- 4.69524 4.70610 4.71832 4.72650 4.73324 Alpha virt. eigenvalues -- 4.75198 4.77028 4.80763 4.81352 4.82055 Alpha virt. eigenvalues -- 4.84038 4.86751 4.88785 4.94056 4.97900 Alpha virt. eigenvalues -- 5.02311 5.07044 5.10029 5.12129 5.13372 Alpha virt. eigenvalues -- 5.16020 5.17217 5.19309 5.20966 5.22390 Alpha virt. eigenvalues -- 5.23045 5.23578 5.24465 5.28458 5.30599 Alpha virt. eigenvalues -- 5.32073 5.33518 5.34586 5.36574 5.38155 Alpha virt. eigenvalues -- 5.38489 5.40123 5.42016 5.42676 5.46178 Alpha virt. eigenvalues -- 5.46898 5.48533 5.49443 5.54359 5.56732 Alpha virt. eigenvalues -- 5.58728 5.60787 5.63052 5.64650 5.65016 Alpha virt. eigenvalues -- 5.67697 5.70158 5.70705 5.73871 5.75572 Alpha virt. eigenvalues -- 5.91611 5.97589 6.10380 6.12073 6.37841 Alpha virt. eigenvalues -- 6.39803 6.41540 6.52190 6.53222 6.55030 Alpha virt. eigenvalues -- 6.61303 6.71442 6.74982 6.78039 6.81022 Alpha virt. eigenvalues -- 6.87867 7.02267 7.36200 7.37205 7.39174 Alpha virt. eigenvalues -- 7.44638 7.66254 22.84211 23.07800 23.54493 Alpha virt. eigenvalues -- 23.64861 23.69155 23.79327 43.72222 44.08088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961571 0.268289 0.311315 -0.036498 -0.041355 -0.016710 2 C 0.268289 4.892624 -0.022589 0.010554 -0.002977 -0.014814 3 C 0.311315 -0.022589 4.900164 0.411010 0.418912 0.406601 4 H -0.036498 0.010554 0.411010 0.564788 -0.019571 -0.021758 5 H -0.041355 -0.002977 0.418912 -0.019571 0.546202 -0.017979 6 H -0.016710 -0.014814 0.406601 -0.021758 -0.017979 0.555602 7 C 0.320208 -0.050632 -0.055007 -0.010309 -0.006752 0.008945 8 H -0.007210 -0.021565 0.008187 0.000039 -0.000096 -0.000380 9 H -0.046415 -0.003832 -0.007004 -0.000295 0.003051 0.000038 10 H -0.044500 0.013521 -0.008637 0.002803 0.000351 0.000074 11 C 0.277535 0.005102 -0.033503 -0.008186 0.006746 -0.005869 12 H -0.036295 0.003602 -0.010284 0.003082 0.000295 -0.000711 13 H -0.036633 0.003348 -0.001253 0.000136 -0.000312 0.001386 14 H -0.029829 -0.004234 0.007155 0.000167 -0.000340 -0.000158 15 C -0.042055 0.307849 -0.018034 0.000106 -0.001494 0.000568 16 H 0.000259 -0.019076 0.000706 0.000073 -0.000225 -0.000742 17 H 0.003471 -0.025348 0.000960 0.000001 -0.000066 0.000176 18 H 0.014842 -0.043119 -0.008871 0.000327 0.000033 -0.000366 19 O -0.011642 0.029659 -0.008400 0.000183 0.008367 0.000141 20 H 0.000948 -0.002560 0.000129 -0.000032 -0.000694 0.000005 21 H -0.000679 -0.002749 0.000584 -0.000024 -0.000418 -0.000010 22 O -0.072188 0.421098 0.002188 -0.000165 0.000156 -0.000059 23 H 0.011944 -0.035261 -0.000583 0.000032 -0.000022 -0.000012 7 8 9 10 11 12 1 C 0.320208 -0.007210 -0.046415 -0.044500 0.277535 -0.036295 2 C -0.050632 -0.021565 -0.003832 0.013521 0.005102 0.003602 3 C -0.055007 0.008187 -0.007004 -0.008637 -0.033503 -0.010284 4 H -0.010309 0.000039 -0.000295 0.002803 -0.008186 0.003082 5 H -0.006752 -0.000096 0.003051 0.000351 0.006746 0.000295 6 H 0.008945 -0.000380 0.000038 0.000074 -0.005869 -0.000711 7 C 4.916027 0.400473 0.409672 0.415636 -0.033101 -0.000913 8 H 0.400473 0.556041 -0.020300 -0.019978 -0.007167 0.000118 9 H 0.409672 -0.020300 0.559273 -0.016497 0.006097 -0.000299 10 H 0.415636 -0.019978 -0.016497 0.553715 -0.005442 0.001002 11 C -0.033101 -0.007167 0.006097 -0.005442 4.878155 0.409435 12 H -0.000913 0.000118 -0.000299 0.001002 0.409435 0.555389 13 H 0.006609 0.000108 -0.000347 0.000080 0.399135 -0.016422 14 H -0.012395 0.002766 0.000236 -0.000415 0.416403 -0.020607 15 C 0.003222 -0.000895 0.002795 -0.000012 -0.004620 -0.000513 16 H -0.000011 -0.000004 -0.000343 -0.000026 0.001260 -0.000012 17 H -0.000421 -0.000001 -0.000023 0.000016 -0.001564 0.000094 18 H 0.000670 -0.000028 -0.000087 -0.000046 -0.002093 0.000015 19 O -0.010039 -0.000398 0.019195 0.000489 -0.000211 -0.000002 20 H -0.000790 -0.000007 0.000658 0.000009 0.000006 -0.000001 21 H -0.000407 0.000038 0.000420 0.000009 0.000007 -0.000001 22 O -0.001214 0.007218 0.000180 0.000124 0.000347 0.000146 23 H -0.000516 -0.000261 -0.000183 0.000011 -0.000744 0.000054 13 14 15 16 17 18 1 C -0.036633 -0.029829 -0.042055 0.000259 0.003471 0.014842 2 C 0.003348 -0.004234 0.307849 -0.019076 -0.025348 -0.043119 3 C -0.001253 0.007155 -0.018034 0.000706 0.000960 -0.008871 4 H 0.000136 0.000167 0.000106 0.000073 0.000001 0.000327 5 H -0.000312 -0.000340 -0.001494 -0.000225 -0.000066 0.000033 6 H 0.001386 -0.000158 0.000568 -0.000742 0.000176 -0.000366 7 C 0.006609 -0.012395 0.003222 -0.000011 -0.000421 0.000670 8 H 0.000108 0.002766 -0.000895 -0.000004 -0.000001 -0.000028 9 H -0.000347 0.000236 0.002795 -0.000343 -0.000023 -0.000087 10 H 0.000080 -0.000415 -0.000012 -0.000026 0.000016 -0.000046 11 C 0.399135 0.416403 -0.004620 0.001260 -0.001564 -0.002093 12 H -0.016422 -0.020607 -0.000513 -0.000012 0.000094 0.000015 13 H 0.548019 -0.017344 -0.002971 0.000214 -0.000998 0.000184 14 H -0.017344 0.537222 0.000367 -0.000031 0.000113 -0.000061 15 C -0.002971 0.000367 4.867709 0.368665 0.402875 0.411765 16 H 0.000214 -0.000031 0.368665 0.489961 -0.009075 -0.009527 17 H -0.000998 0.000113 0.402875 -0.009075 0.512485 -0.016883 18 H 0.000184 -0.000061 0.411765 -0.009527 -0.016883 0.525855 19 O 0.000003 -0.000014 -0.023857 0.021224 0.000426 0.000351 20 H -0.000000 0.000001 0.001702 -0.001138 -0.000023 -0.000013 21 H 0.000000 0.000000 0.002020 -0.001491 -0.000064 -0.000020 22 O -0.000178 0.001227 -0.047778 -0.002025 -0.003998 0.003290 23 H -0.000068 -0.000046 -0.008058 0.000506 0.004777 0.000518 19 20 21 22 23 1 C -0.011642 0.000948 -0.000679 -0.072188 0.011944 2 C 0.029659 -0.002560 -0.002749 0.421098 -0.035261 3 C -0.008400 0.000129 0.000584 0.002188 -0.000583 4 H 0.000183 -0.000032 -0.000024 -0.000165 0.000032 5 H 0.008367 -0.000694 -0.000418 0.000156 -0.000022 6 H 0.000141 0.000005 -0.000010 -0.000059 -0.000012 7 C -0.010039 -0.000790 -0.000407 -0.001214 -0.000516 8 H -0.000398 -0.000007 0.000038 0.007218 -0.000261 9 H 0.019195 0.000658 0.000420 0.000180 -0.000183 10 H 0.000489 0.000009 0.000009 0.000124 0.000011 11 C -0.000211 0.000006 0.000007 0.000347 -0.000744 12 H -0.000002 -0.000001 -0.000001 0.000146 0.000054 13 H 0.000003 -0.000000 0.000000 -0.000178 -0.000068 14 H -0.000014 0.000001 0.000000 0.001227 -0.000046 15 C -0.023857 0.001702 0.002020 -0.047778 -0.008058 16 H 0.021224 -0.001138 -0.001491 -0.002025 0.000506 17 H 0.000426 -0.000023 -0.000064 -0.003998 0.004777 18 H 0.000351 -0.000013 -0.000020 0.003290 0.000518 19 O 7.775399 0.314389 0.309845 -0.008119 0.000243 20 H 0.314389 0.471268 -0.012027 0.000442 0.000011 21 H 0.309845 -0.012027 0.467164 0.002462 -0.000204 22 O -0.008119 0.000442 0.002462 7.514826 0.322344 23 H 0.000243 0.000011 -0.000204 0.322344 0.436086 Mulliken charges: 1 1 C 0.251625 2 C 0.293112 3 C -0.293746 4 H 0.103537 5 H 0.108189 6 H 0.106032 7 C -0.298957 8 H 0.103301 9 H 0.094009 10 H 0.107713 11 C -0.297728 12 H 0.112829 13 H 0.117303 14 H 0.119818 15 C -0.219357 16 H 0.160857 17 H 0.133069 18 H 0.123264 19 O -0.417234 20 H 0.227717 21 H 0.235543 22 O -0.140325 23 H 0.269429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251625 2 C 0.293112 3 C 0.024012 7 C 0.006067 11 C 0.052221 15 C 0.197833 19 O 0.046026 22 O 0.129104 APT charges: 1 1 C 0.212629 2 C 0.049872 3 C -1.009374 4 H 0.427382 5 H 0.278938 6 H 0.337367 7 C -1.043698 8 H 0.352340 9 H 0.257661 10 H 0.443583 11 C -1.096757 12 H 0.419110 13 H 0.311415 14 H 0.421100 15 C -0.970630 16 H 0.351824 17 H 0.530403 18 H 0.321775 19 O -1.107968 20 H 0.599504 21 H 0.547771 22 O -0.362167 23 H 0.727921 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.212629 2 C 0.049872 3 C 0.034314 7 C 0.009886 11 C 0.054868 15 C 0.233371 19 O 0.039306 22 O 0.365754 Electronic spatial extent (au): = 1122.1737 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2921 Y= -4.2886 Z= -1.0290 Tot= 4.5957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0402 YY= -33.7534 ZZ= -43.9139 XY= -0.0727 XZ= 3.2782 YZ= 3.7585 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5289 YY= 3.8158 ZZ= -6.3447 XY= -0.0727 XZ= 3.2782 YZ= 3.7585 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.8769 YYY= -21.6126 ZZZ= 11.6675 XYY= 2.4484 XXY= 7.7774 XXZ= -3.6881 XZZ= -3.4337 YZZ= -5.9940 YYZ= -5.3031 XYZ= -6.1383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.2866 YYYY= -400.2061 ZZZZ= -324.3074 XXXY= -59.8767 XXXZ= 19.1154 YYYX= -46.5152 YYYZ= 40.3237 ZZZX= 2.4744 ZZZY= 17.7090 XXYY= -174.1776 XXZZ= -131.3999 YYZZ= -114.7403 XXYZ= 18.0863 YYXZ= 7.4137 ZZXY= -9.2031 N-N= 4.348569881145D+02 E-N=-1.762592253661D+03 KE= 3.860960804031D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 110.094 5.007 115.263 1.487 3.091 114.398 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000089857 -0.000050311 -0.000008972 2 6 0.000080045 -0.000058490 -0.000090260 3 6 -0.000003414 -0.000174348 0.000026729 4 1 -0.000293826 -0.000113167 0.000018573 5 1 0.000033806 -0.000493588 0.000108512 6 1 0.000210924 -0.000084112 -0.000041207 7 6 0.000082000 -0.000027631 -0.000014329 8 1 0.000204684 0.000054805 -0.000007772 9 1 0.000073362 -0.000155607 -0.000096178 10 1 -0.000032633 0.000009343 0.000078621 11 6 0.000381781 0.000140223 0.000115172 12 1 -0.000301803 0.000791491 -0.001048236 13 1 0.000116059 0.000996024 0.001112287 14 1 0.000037576 -0.000929040 0.000172635 15 6 -0.000109842 -0.000080009 -0.000081477 16 1 -0.000044531 0.000423683 0.000054450 17 1 -0.000573553 -0.000163889 -0.000117308 18 1 0.000177247 -0.000248014 -0.000213340 19 8 -0.000091436 -0.000074692 -0.000103668 20 1 0.000313981 -0.000059110 0.000328465 21 1 -0.000348118 0.000272147 0.000067771 22 8 0.000080383 -0.000003484 -0.000118391 23 1 -0.000082551 0.000027775 -0.000142076 ------------------------------------------------------------------- Cartesian Forces: Max 0.001112287 RMS 0.000316235 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 35 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.49788 # OF POINTS ALONG THE PATH = 35 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.459111 0.557560 -0.101284 2 6 0 0.111849 -0.880445 -0.203592 3 6 0 0.034526 1.169944 1.239717 4 1 0 0.375908 2.203554 1.256642 5 1 0 -1.048361 1.163900 1.344417 6 1 0 0.475077 0.665234 2.096088 7 6 0 -0.098989 1.388766 -1.260392 8 1 0 0.165887 0.969413 -2.227651 9 1 0 -1.183249 1.455324 -1.190664 10 1 0 0.316236 2.393073 -1.198497 11 6 0 2.032773 0.484664 -0.192049 12 1 0 2.446250 1.262055 0.446037 13 1 0 2.443781 -0.467444 0.144227 14 1 0 2.345279 0.642129 -1.220821 15 6 0 0.096980 -1.804123 0.942365 16 1 0 -0.954234 -1.916048 1.226184 17 1 0 0.484519 -2.783789 0.666475 18 1 0 0.638313 -1.408845 1.793571 19 8 0 -2.644089 -0.632974 -0.065633 20 1 0 -3.272338 0.021716 0.255291 21 1 0 -2.948103 -0.849008 -0.953227 22 8 0 -0.078243 -1.334834 -1.383670 23 1 0 -0.198881 -2.299823 -1.413533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482874 0.000000 3 C 1.534136 2.508628 0.000000 4 H 2.135458 3.422434 1.088658 0.000000 5 H 2.174896 2.814562 1.087953 1.765539 0.000000 6 H 2.200066 2.794563 1.087284 1.755258 1.770463 7 C 1.531636 2.512090 2.513217 2.687911 2.781529 8 H 2.185644 2.742574 3.475646 3.702365 3.777816 9 H 2.165658 2.847351 2.733344 2.996685 2.555339 10 H 2.143221 3.427467 2.742315 2.463165 3.136782 11 C 1.577962 2.356609 2.551971 2.792577 3.509341 12 H 2.178210 3.234464 2.540635 2.414501 3.609574 13 H 2.247181 2.393628 3.112177 3.556373 4.036928 14 H 2.195027 2.888114 3.416492 3.529063 4.285963 15 C 2.607277 1.471944 2.989548 4.029646 3.206651 16 H 3.143001 2.062345 3.240552 4.329125 3.083654 17 H 3.428514 2.125704 4.020336 5.023313 4.288773 18 H 2.736665 2.131907 2.705820 3.661498 3.108959 19 O 3.323927 2.770464 3.482734 4.349101 2.786278 20 H 3.786553 3.532307 3.636327 4.367244 2.727059 21 H 3.783299 3.150595 4.216782 5.025008 3.597219 22 O 2.348279 1.278745 3.628883 4.438207 3.824559 23 H 3.212411 1.890806 4.374186 5.266936 4.508356 6 7 8 9 10 6 H 0.000000 7 C 3.481237 0.000000 8 H 4.345439 1.087017 0.000000 9 H 3.765239 1.088536 1.769638 0.000000 10 H 3.723566 1.088520 1.763114 1.768584 0.000000 11 C 2.773912 2.550131 2.804269 3.504598 2.757075 12 H 2.639012 3.066953 3.526231 3.986152 2.919016 13 H 2.994748 3.447339 3.588755 4.316748 3.809450 14 H 3.807896 2.556067 2.422927 3.621147 2.680171 15 C 2.751683 3.883952 4.212631 4.100341 4.716759 16 H 3.076148 4.223304 4.637837 4.154486 5.105066 17 H 3.733583 4.632873 4.750159 4.919400 5.505119 18 H 2.102371 4.206772 4.695692 4.519647 4.848791 19 O 4.010933 3.463007 3.890749 2.785810 4.382221 20 H 4.224425 3.773098 4.345633 2.917244 4.540341 21 H 4.827982 3.635854 3.824624 2.912222 4.607294 22 O 4.051561 2.726467 2.466061 3.007203 3.753290 23 H 4.643621 3.693118 3.388768 3.888417 4.725977 11 12 13 14 15 11 C 0.000000 12 H 1.087407 0.000000 13 H 1.090191 1.755637 0.000000 14 H 1.086659 1.781269 1.761877 0.000000 15 C 3.205111 3.894466 2.816241 3.964641 0.000000 16 H 4.086198 4.719350 3.849103 4.839307 1.094592 17 H 3.717114 4.501759 3.078458 4.331423 1.089057 18 H 3.077755 3.495453 2.620359 4.025765 1.083438 19 O 4.810211 5.455685 5.094886 5.277703 3.146603 20 H 5.344028 5.854663 5.738086 5.841357 3.893336 21 H 5.212217 5.959327 5.515651 5.505906 3.711879 22 O 3.030993 4.057675 3.073669 3.131831 2.379365 23 H 3.771693 4.810582 3.573218 3.894223 2.425594 16 17 18 19 20 16 H 0.000000 17 H 1.770948 0.000000 18 H 1.765047 1.784508 0.000000 19 O 2.484085 3.866546 3.851335 0.000000 20 H 3.173511 4.706794 4.439144 0.962449 0.000000 21 H 3.140688 4.260247 4.551999 0.962766 1.524404 22 O 2.813629 2.572793 3.257881 2.968736 3.837794 23 H 2.772354 2.242251 3.432237 3.251809 4.197697 21 22 23 21 H 0.000000 22 O 2.942347 0.000000 23 H 3.142446 0.972959 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1010964 1.5120390 1.3707214 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8724469486 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8380458599 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.92D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000806 -0.000937 -0.000940 Rot= 1.000000 -0.000213 0.000146 -0.000116 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1557. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1544 830. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1557. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1546 763. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.146199620 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29367007D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26352 -19.15004 -10.36169 -10.23915 -10.21794 Alpha occ. eigenvalues -- -10.19938 -10.18528 -10.18102 -1.18638 -1.03498 Alpha occ. eigenvalues -- -0.88272 -0.80408 -0.73356 -0.72160 -0.70636 Alpha occ. eigenvalues -- -0.62267 -0.56514 -0.55452 -0.52690 -0.52498 Alpha occ. eigenvalues -- -0.47344 -0.46579 -0.44736 -0.44209 -0.43875 Alpha occ. eigenvalues -- -0.41935 -0.41447 -0.40728 -0.39254 -0.38256 Alpha occ. eigenvalues -- -0.36723 -0.36524 -0.34042 Alpha virt. eigenvalues -- -0.11181 -0.00662 0.02352 0.03853 0.05750 Alpha virt. eigenvalues -- 0.06835 0.07301 0.08107 0.08773 0.09588 Alpha virt. eigenvalues -- 0.10158 0.10706 0.10999 0.12307 0.13368 Alpha virt. eigenvalues -- 0.13771 0.14527 0.15122 0.16734 0.17233 Alpha virt. eigenvalues -- 0.18690 0.19421 0.21663 0.22031 0.23154 Alpha virt. eigenvalues -- 0.24794 0.25372 0.27032 0.27575 0.28450 Alpha virt. eigenvalues -- 0.30351 0.31109 0.31744 0.33337 0.35784 Alpha virt. eigenvalues -- 0.36385 0.37597 0.38058 0.38377 0.38886 Alpha virt. eigenvalues -- 0.39256 0.39661 0.40802 0.41425 0.42434 Alpha virt. eigenvalues -- 0.43294 0.44248 0.44539 0.44759 0.45409 Alpha virt. eigenvalues -- 0.46294 0.46715 0.47643 0.49345 0.49595 Alpha virt. eigenvalues -- 0.50515 0.51009 0.52566 0.53856 0.53974 Alpha virt. eigenvalues -- 0.54322 0.56699 0.58394 0.59413 0.60080 Alpha virt. eigenvalues -- 0.62552 0.62809 0.66184 0.68930 0.70435 Alpha virt. eigenvalues -- 0.73864 0.75150 0.76105 0.77434 0.79483 Alpha virt. eigenvalues -- 0.79979 0.80926 0.81534 0.82673 0.83953 Alpha virt. eigenvalues -- 0.84681 0.86986 0.88789 0.89382 0.90117 Alpha virt. eigenvalues -- 0.91103 0.93125 0.93503 0.95301 0.96405 Alpha virt. eigenvalues -- 0.97412 0.97902 0.98976 1.01031 1.02572 Alpha virt. eigenvalues -- 1.03868 1.05049 1.06657 1.07617 1.08230 Alpha virt. eigenvalues -- 1.08458 1.10818 1.12708 1.14424 1.14638 Alpha virt. eigenvalues -- 1.17269 1.17699 1.18282 1.19484 1.21570 Alpha virt. eigenvalues -- 1.21967 1.23110 1.23686 1.24973 1.26093 Alpha virt. eigenvalues -- 1.27953 1.29731 1.30479 1.31230 1.32595 Alpha virt. eigenvalues -- 1.33800 1.35049 1.37842 1.39003 1.40173 Alpha virt. eigenvalues -- 1.41504 1.42959 1.43356 1.45533 1.45972 Alpha virt. eigenvalues -- 1.47647 1.48562 1.49367 1.50916 1.52693 Alpha virt. eigenvalues -- 1.53938 1.54365 1.55846 1.56341 1.57001 Alpha virt. eigenvalues -- 1.59230 1.60372 1.61644 1.61807 1.64909 Alpha virt. eigenvalues -- 1.66678 1.67864 1.69807 1.71663 1.74610 Alpha virt. eigenvalues -- 1.76381 1.78330 1.79161 1.82966 1.86437 Alpha virt. eigenvalues -- 1.88034 1.89392 1.91996 1.93059 1.95899 Alpha virt. eigenvalues -- 1.96328 2.00197 2.01984 2.03378 2.06750 Alpha virt. eigenvalues -- 2.07866 2.14351 2.15388 2.19251 2.20076 Alpha virt. eigenvalues -- 2.22450 2.25305 2.27281 2.30802 2.35536 Alpha virt. eigenvalues -- 2.37533 2.42369 2.44751 2.47961 2.48558 Alpha virt. eigenvalues -- 2.49398 2.50001 2.51528 2.55425 2.55921 Alpha virt. eigenvalues -- 2.57406 2.58800 2.59872 2.61591 2.64153 Alpha virt. eigenvalues -- 2.66163 2.68215 2.68585 2.72635 2.73470 Alpha virt. eigenvalues -- 2.73928 2.75688 2.77615 2.78504 2.79661 Alpha virt. eigenvalues -- 2.80999 2.82103 2.84132 2.84980 2.86682 Alpha virt. eigenvalues -- 2.89275 2.90327 2.90676 2.91731 2.93218 Alpha virt. eigenvalues -- 2.94546 2.96122 2.96901 2.97480 3.00728 Alpha virt. eigenvalues -- 3.01390 3.02752 3.04062 3.05870 3.07279 Alpha virt. eigenvalues -- 3.07592 3.09043 3.10172 3.11556 3.13537 Alpha virt. eigenvalues -- 3.16289 3.16517 3.18375 3.19421 3.20100 Alpha virt. eigenvalues -- 3.20723 3.22029 3.24354 3.25702 3.26325 Alpha virt. eigenvalues -- 3.26912 3.28699 3.29339 3.30109 3.31475 Alpha virt. eigenvalues -- 3.33184 3.34116 3.34810 3.35543 3.36288 Alpha virt. eigenvalues -- 3.37519 3.38077 3.40486 3.41605 3.42523 Alpha virt. eigenvalues -- 3.44435 3.45746 3.46840 3.47484 3.49074 Alpha virt. eigenvalues -- 3.50398 3.51721 3.52092 3.53621 3.54676 Alpha virt. eigenvalues -- 3.56278 3.57485 3.58407 3.59830 3.60775 Alpha virt. eigenvalues -- 3.63366 3.63854 3.66089 3.66831 3.67663 Alpha virt. eigenvalues -- 3.69354 3.70503 3.71441 3.72776 3.74804 Alpha virt. eigenvalues -- 3.76110 3.77196 3.78701 3.79979 3.82625 Alpha virt. eigenvalues -- 3.84156 3.86582 3.87895 3.89975 3.90385 Alpha virt. eigenvalues -- 3.90967 3.93249 3.94420 3.95757 3.96549 Alpha virt. eigenvalues -- 3.97938 3.98419 4.00335 4.01770 4.04317 Alpha virt. eigenvalues -- 4.04848 4.05151 4.06689 4.08763 4.08873 Alpha virt. eigenvalues -- 4.09518 4.10249 4.11133 4.11669 4.13219 Alpha virt. eigenvalues -- 4.14673 4.15261 4.15838 4.16069 4.16882 Alpha virt. eigenvalues -- 4.17861 4.18559 4.19545 4.21479 4.23095 Alpha virt. eigenvalues -- 4.23626 4.25288 4.26696 4.29590 4.32167 Alpha virt. eigenvalues -- 4.33830 4.35485 4.37713 4.37921 4.40994 Alpha virt. eigenvalues -- 4.44240 4.47036 4.49194 4.51467 4.52784 Alpha virt. eigenvalues -- 4.53285 4.55027 4.57058 4.58211 4.62414 Alpha virt. eigenvalues -- 4.63728 4.64512 4.65806 4.67556 4.67946 Alpha virt. eigenvalues -- 4.69435 4.70674 4.71890 4.72804 4.73356 Alpha virt. eigenvalues -- 4.75162 4.77072 4.80713 4.81218 4.81971 Alpha virt. eigenvalues -- 4.84057 4.86703 4.88719 4.94070 4.97962 Alpha virt. eigenvalues -- 5.02087 5.06948 5.10051 5.12149 5.13443 Alpha virt. eigenvalues -- 5.16153 5.17289 5.19415 5.20918 5.22417 Alpha virt. eigenvalues -- 5.23124 5.23576 5.24414 5.28581 5.30617 Alpha virt. eigenvalues -- 5.32253 5.33583 5.34763 5.36661 5.38131 Alpha virt. eigenvalues -- 5.38521 5.40167 5.41906 5.42642 5.46090 Alpha virt. eigenvalues -- 5.47010 5.48747 5.49472 5.54320 5.56732 Alpha virt. eigenvalues -- 5.58739 5.60809 5.63122 5.64655 5.65113 Alpha virt. eigenvalues -- 5.67827 5.70146 5.70697 5.73979 5.75630 Alpha virt. eigenvalues -- 5.91635 5.97645 6.10458 6.12066 6.37821 Alpha virt. eigenvalues -- 6.39837 6.41536 6.52225 6.53230 6.54967 Alpha virt. eigenvalues -- 6.61342 6.71446 6.74975 6.77977 6.81073 Alpha virt. eigenvalues -- 6.87815 7.02241 7.36168 7.37200 7.39159 Alpha virt. eigenvalues -- 7.44639 7.66223 22.84174 23.07755 23.54654 Alpha virt. eigenvalues -- 23.64834 23.68912 23.79597 43.72214 44.08033 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960963 0.268551 0.310708 -0.036494 -0.041533 -0.016446 2 C 0.268551 4.892774 -0.022372 0.010505 -0.002755 -0.014988 3 C 0.310708 -0.022372 4.900443 0.410972 0.418921 0.406537 4 H -0.036494 0.010505 0.410972 0.564875 -0.019533 -0.021732 5 H -0.041533 -0.002755 0.418921 -0.019533 0.545872 -0.017978 6 H -0.016446 -0.014988 0.406537 -0.021732 -0.017978 0.555634 7 C 0.320393 -0.050607 -0.054690 -0.010210 -0.006745 0.008903 8 H -0.007308 -0.021527 0.008166 0.000041 -0.000097 -0.000380 9 H -0.046008 -0.004057 -0.006985 -0.000299 0.003055 0.000037 10 H -0.044367 0.013488 -0.008648 0.002814 0.000356 0.000078 11 C 0.278371 0.004864 -0.033923 -0.008248 0.006762 -0.005904 12 H -0.036652 0.003896 -0.010103 0.003185 0.000289 -0.000754 13 H -0.035980 0.002960 -0.001591 0.000138 -0.000308 0.001462 14 H -0.029487 -0.004486 0.007256 0.000143 -0.000341 -0.000156 15 C -0.041503 0.307077 -0.017983 0.000091 -0.001538 0.000667 16 H -0.000120 -0.018509 0.000723 0.000075 -0.000245 -0.000769 17 H 0.003573 -0.025457 0.000940 0.000001 -0.000066 0.000179 18 H 0.014899 -0.043318 -0.008843 0.000324 0.000028 -0.000400 19 O -0.011058 0.029070 -0.008467 0.000180 0.008376 0.000148 20 H 0.000950 -0.002531 0.000136 -0.000032 -0.000693 0.000005 21 H -0.000663 -0.002723 0.000585 -0.000023 -0.000416 -0.000010 22 O -0.072052 0.421315 0.002205 -0.000165 0.000158 -0.000061 23 H 0.011910 -0.035219 -0.000586 0.000032 -0.000022 -0.000012 7 8 9 10 11 12 1 C 0.320393 -0.007308 -0.046008 -0.044367 0.278371 -0.036652 2 C -0.050607 -0.021527 -0.004057 0.013488 0.004864 0.003896 3 C -0.054690 0.008166 -0.006985 -0.008648 -0.033923 -0.010103 4 H -0.010210 0.000041 -0.000299 0.002814 -0.008248 0.003185 5 H -0.006745 -0.000097 0.003055 0.000356 0.006762 0.000289 6 H 0.008903 -0.000380 0.000037 0.000078 -0.005904 -0.000754 7 C 4.915760 0.400661 0.409402 0.415492 -0.033736 -0.001296 8 H 0.400661 0.556121 -0.020295 -0.019949 -0.007280 0.000128 9 H 0.409402 -0.020295 0.559080 -0.016465 0.006121 -0.000295 10 H 0.415492 -0.019949 -0.016465 0.553899 -0.005435 0.001056 11 C -0.033736 -0.007280 0.006121 -0.005435 4.879512 0.409581 12 H -0.001296 0.000128 -0.000295 0.001056 0.409581 0.555245 13 H 0.006770 0.000090 -0.000346 0.000078 0.399467 -0.016462 14 H -0.012285 0.002870 0.000224 -0.000433 0.416331 -0.020481 15 C 0.003158 -0.000901 0.002824 -0.000012 -0.004912 -0.000502 16 H 0.000005 -0.000005 -0.000348 -0.000027 0.001284 -0.000012 17 H -0.000425 -0.000001 -0.000023 0.000017 -0.001505 0.000089 18 H 0.000677 -0.000027 -0.000089 -0.000047 -0.002154 0.000025 19 O -0.010235 -0.000384 0.019260 0.000487 -0.000216 -0.000002 20 H -0.000787 -0.000007 0.000648 0.000009 0.000007 -0.000001 21 H -0.000418 0.000037 0.000434 0.000009 0.000006 -0.000001 22 O -0.001200 0.007187 0.000168 0.000125 0.000234 0.000134 23 H -0.000509 -0.000259 -0.000185 0.000011 -0.000707 0.000054 13 14 15 16 17 18 1 C -0.035980 -0.029487 -0.041503 -0.000120 0.003573 0.014899 2 C 0.002960 -0.004486 0.307077 -0.018509 -0.025457 -0.043318 3 C -0.001591 0.007256 -0.017983 0.000723 0.000940 -0.008843 4 H 0.000138 0.000143 0.000091 0.000075 0.000001 0.000324 5 H -0.000308 -0.000341 -0.001538 -0.000245 -0.000066 0.000028 6 H 0.001462 -0.000156 0.000667 -0.000769 0.000179 -0.000400 7 C 0.006770 -0.012285 0.003158 0.000005 -0.000425 0.000677 8 H 0.000090 0.002870 -0.000901 -0.000005 -0.000001 -0.000027 9 H -0.000346 0.000224 0.002824 -0.000348 -0.000023 -0.000089 10 H 0.000078 -0.000433 -0.000012 -0.000027 0.000017 -0.000047 11 C 0.399467 0.416331 -0.004912 0.001284 -0.001505 -0.002154 12 H -0.016462 -0.020481 -0.000502 -0.000012 0.000089 0.000025 13 H 0.547083 -0.017335 -0.002929 0.000203 -0.000947 0.000211 14 H -0.017335 0.536548 0.000408 -0.000031 0.000111 -0.000065 15 C -0.002929 0.000408 4.867568 0.368258 0.403057 0.411906 16 H 0.000203 -0.000031 0.368258 0.490249 -0.009095 -0.009528 17 H -0.000947 0.000111 0.403057 -0.009095 0.512827 -0.016891 18 H 0.000211 -0.000065 0.411906 -0.009528 -0.016891 0.525695 19 O 0.000004 -0.000014 -0.023967 0.021302 0.000404 0.000376 20 H -0.000000 0.000001 0.001698 -0.001153 -0.000022 -0.000014 21 H 0.000000 0.000001 0.002045 -0.001492 -0.000062 -0.000021 22 O -0.000125 0.001304 -0.047626 -0.002003 -0.004010 0.003276 23 H -0.000062 -0.000059 -0.008166 0.000514 0.004816 0.000518 19 20 21 22 23 1 C -0.011058 0.000950 -0.000663 -0.072052 0.011910 2 C 0.029070 -0.002531 -0.002723 0.421315 -0.035219 3 C -0.008467 0.000136 0.000585 0.002205 -0.000586 4 H 0.000180 -0.000032 -0.000023 -0.000165 0.000032 5 H 0.008376 -0.000693 -0.000416 0.000158 -0.000022 6 H 0.000148 0.000005 -0.000010 -0.000061 -0.000012 7 C -0.010235 -0.000787 -0.000418 -0.001200 -0.000509 8 H -0.000384 -0.000007 0.000037 0.007187 -0.000259 9 H 0.019260 0.000648 0.000434 0.000168 -0.000185 10 H 0.000487 0.000009 0.000009 0.000125 0.000011 11 C -0.000216 0.000007 0.000006 0.000234 -0.000707 12 H -0.000002 -0.000001 -0.000001 0.000134 0.000054 13 H 0.000004 -0.000000 0.000000 -0.000125 -0.000062 14 H -0.000014 0.000001 0.000001 0.001304 -0.000059 15 C -0.023967 0.001698 0.002045 -0.047626 -0.008166 16 H 0.021302 -0.001153 -0.001492 -0.002003 0.000514 17 H 0.000404 -0.000022 -0.000062 -0.004010 0.004816 18 H 0.000376 -0.000014 -0.000021 0.003276 0.000518 19 O 7.775523 0.314358 0.310086 -0.008008 0.000257 20 H 0.314358 0.471146 -0.012072 0.000440 0.000011 21 H 0.310086 -0.012072 0.466939 0.002390 -0.000206 22 O -0.008008 0.000440 0.002390 7.513661 0.322384 23 H 0.000257 0.000011 -0.000206 0.322384 0.436061 Mulliken charges: 1 1 C 0.249353 2 C 0.294047 3 C -0.293403 4 H 0.103359 5 H 0.108453 6 H 0.105939 7 C -0.298081 8 H 0.103120 9 H 0.094140 10 H 0.107462 11 C -0.298516 12 H 0.112878 13 H 0.117618 14 H 0.119975 15 C -0.218720 16 H 0.160724 17 H 0.132492 18 H 0.123462 19 O -0.417479 20 H 0.227905 21 H 0.235576 22 O -0.139730 23 H 0.269424 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.249353 2 C 0.294047 3 C 0.024349 7 C 0.006642 11 C 0.051955 15 C 0.197958 19 O 0.046003 22 O 0.129694 Electronic spatial extent (au): = 1122.4769 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3077 Y= -4.2796 Z= -1.0202 Tot= 4.5897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0486 YY= -33.7741 ZZ= -43.8929 XY= -0.0761 XZ= 3.2591 YZ= 3.7675 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5232 YY= 3.7978 ZZ= -6.3210 XY= -0.0761 XZ= 3.2591 YZ= 3.7675 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9914 YYY= -21.4597 ZZZ= 11.6958 XYY= 2.4543 XXY= 7.8457 XXZ= -3.5977 XZZ= -3.5442 YZZ= -6.0419 YYZ= -5.2768 XYZ= -6.1432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.9741 YYYY= -399.8721 ZZZZ= -324.4136 XXXY= -60.1776 XXXZ= 19.1934 YYYX= -46.7499 YYYZ= 40.4023 ZZZX= 2.5239 ZZZY= 17.7377 XXYY= -174.4463 XXZZ= -131.2506 YYZZ= -114.7156 XXYZ= 18.0385 YYXZ= 7.5010 ZZXY= -9.4182 N-N= 4.348380458599D+02 E-N=-1.762555433131D+03 KE= 3.860978037038D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.982 5.015 115.239 1.491 3.108 114.482 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000082901 -0.000045904 -0.000013970 2 6 0.000074880 -0.000047709 -0.000087924 3 6 -0.000001134 -0.000175497 0.000024504 4 1 -0.000278483 -0.000103359 0.000020995 5 1 0.000023526 -0.000474274 0.000106477 6 1 0.000203489 -0.000086502 -0.000032536 7 6 0.000077741 -0.000020512 -0.000006720 8 1 0.000190486 0.000061840 -0.000007200 9 1 0.000069010 -0.000137326 -0.000083309 10 1 -0.000026688 0.000014115 0.000083843 11 6 0.000208036 0.000152267 0.000090572 12 1 -0.000235343 0.000902444 -0.000963514 13 1 0.000149320 0.000815988 0.001176595 14 1 0.000061265 -0.000962313 0.000032063 15 6 -0.000093460 -0.000060224 -0.000093469 16 1 -0.000060601 0.000404400 0.000063659 17 1 -0.000537866 -0.000182225 -0.000128054 18 1 0.000191699 -0.000234076 -0.000203536 19 8 -0.000068611 -0.000050133 -0.000070343 20 1 0.000258149 -0.000052241 0.000321667 21 1 -0.000334666 0.000256681 0.000033666 22 8 0.000091025 -0.000003103 -0.000116170 23 1 -0.000044676 0.000027664 -0.000147297 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176595 RMS 0.000306156 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 36 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.59775 # OF POINTS ALONG THE PATH = 36 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.460818 0.556634 -0.101713 2 6 0 0.113351 -0.881451 -0.205585 3 6 0 0.034560 1.166160 1.240187 4 1 0 0.370239 2.201627 1.257116 5 1 0 -1.048094 1.154106 1.346661 6 1 0 0.479315 0.663346 2.095546 7 6 0 -0.097373 1.388398 -1.260416 8 1 0 0.169778 0.970755 -2.227810 9 1 0 -1.181876 1.452612 -1.192288 10 1 0 0.315744 2.393455 -1.196695 11 6 0 2.033789 0.487955 -0.190902 12 1 0 2.442641 1.283715 0.427980 13 1 0 2.447984 -0.453848 0.170409 14 1 0 2.347021 0.621904 -1.223115 15 6 0 0.095319 -1.805004 0.940198 16 1 0 -0.955948 -1.907748 1.227667 17 1 0 0.473635 -2.788025 0.663620 18 1 0 0.642542 -1.413574 1.789520 19 8 0 -2.644576 -0.634251 -0.066529 20 1 0 -3.267951 0.021233 0.262262 21 1 0 -2.955190 -0.843913 -0.953410 22 8 0 -0.076196 -1.334718 -1.386034 23 1 0 -0.199531 -2.299367 -1.416669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483109 0.000000 3 C 1.534247 2.507823 0.000000 4 H 2.135561 3.422113 1.088650 0.000000 5 H 2.175218 2.811035 1.087944 1.765499 0.000000 6 H 2.199927 2.795628 1.087322 1.755327 1.770495 7 C 1.531666 2.511830 2.513923 2.686628 2.784890 8 H 2.185518 2.742854 3.476128 3.701343 3.780697 9 H 2.165773 2.845883 2.734722 2.994940 2.559934 10 H 2.143348 3.427575 2.742937 2.461900 3.140811 11 C 1.576994 2.358722 2.550469 2.792995 3.507971 12 H 2.176429 3.242675 2.544082 2.413479 3.611926 13 H 2.245874 2.403066 3.097332 3.542527 4.023884 14 H 2.195351 2.878320 3.422214 3.543267 4.291130 15 C 2.607010 1.471765 2.986888 4.028537 3.198271 16 H 3.138098 2.061771 3.229578 4.318171 3.065550 17 H 3.431129 2.126111 4.020050 5.025889 4.280491 18 H 2.737061 2.131582 2.706739 3.664325 3.106019 19 O 3.326096 2.772473 3.482349 4.345498 2.782819 20 H 3.784554 3.530853 3.629569 4.356636 2.717919 21 H 3.788936 3.158575 4.217922 5.021974 3.594360 22 O 2.348420 1.278608 3.628180 4.437486 3.821838 23 H 3.212773 1.890794 4.373049 5.266185 4.503612 6 7 8 9 10 6 H 0.000000 7 C 3.481487 0.000000 8 H 4.345311 1.087035 0.000000 9 H 3.767274 1.088537 1.769594 0.000000 10 H 3.722752 1.088515 1.763117 1.768635 0.000000 11 C 2.770378 2.548825 2.802968 3.503404 2.755763 12 H 2.649582 3.051772 3.509569 3.973779 2.897375 13 H 2.971520 3.452531 3.601551 4.320580 3.810846 14 H 3.808354 2.562024 2.423117 3.625485 2.695399 15 C 2.752278 3.882995 4.212678 4.097656 4.716137 16 H 3.069807 4.218091 4.636093 4.147197 5.098536 17 H 3.736631 4.633625 4.751961 4.916108 5.507580 18 H 2.105680 4.207212 4.695474 4.520476 4.849509 19 O 4.014601 3.464783 3.894582 2.786004 4.382667 20 H 4.220811 3.773626 4.349716 2.918264 4.538596 21 H 4.833611 3.639311 3.831780 2.911311 4.608551 22 O 4.052438 2.726094 2.466637 3.004875 3.753497 23 H 4.644799 3.692487 3.389401 3.884932 4.726148 11 12 13 14 15 11 C 0.000000 12 H 1.087846 0.000000 13 H 1.090456 1.756558 0.000000 14 H 1.086978 1.781362 1.763333 0.000000 15 C 3.208538 3.913116 2.820147 3.954740 0.000000 16 H 4.085371 4.730258 3.849464 4.828569 1.094695 17 H 3.727779 4.528971 3.096724 4.323999 1.089013 18 H 3.077897 3.517032 2.608106 4.015519 1.083522 19 O 4.812682 5.459204 5.101259 5.275571 3.145025 20 H 5.341501 5.850828 5.736379 5.839097 3.886685 21 H 5.219694 5.964195 5.532577 5.507704 3.716860 22 O 3.033565 4.060958 3.093530 3.118796 2.379483 23 H 3.776160 4.818950 3.596399 3.880233 2.426139 16 17 18 19 20 16 H 0.000000 17 H 1.771086 0.000000 18 H 1.764952 1.784740 0.000000 19 O 2.479557 3.859417 3.854530 0.000000 20 H 3.162014 4.696008 4.436569 0.962476 0.000000 21 H 3.144171 4.260423 4.559809 0.962807 1.524518 22 O 2.816693 2.572061 3.256831 2.971249 3.839633 23 H 2.778137 2.240433 3.431233 3.251728 4.197523 21 22 23 21 H 0.000000 22 O 2.952399 0.000000 23 H 3.150653 0.972984 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1022558 1.5105576 1.3704510 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8480740473 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8136715485 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.94D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000788 -0.000812 -0.000909 Rot= 1.000000 -0.000214 0.000141 -0.000098 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7291443. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1556. Iteration 1 A*A^-1 deviation from orthogonality is 3.54D-15 for 1525 862. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1556. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 1548 1063. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.146450286 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.32798575D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26365 -19.15005 -10.36168 -10.23908 -10.21795 Alpha occ. eigenvalues -- -10.19931 -10.18531 -10.18102 -1.18647 -1.03497 Alpha occ. eigenvalues -- -0.88273 -0.80413 -0.73360 -0.72143 -0.70638 Alpha occ. eigenvalues -- -0.62264 -0.56518 -0.55445 -0.52695 -0.52503 Alpha occ. eigenvalues -- -0.47339 -0.46570 -0.44756 -0.44201 -0.43877 Alpha occ. eigenvalues -- -0.41922 -0.41437 -0.40728 -0.39260 -0.38260 Alpha occ. eigenvalues -- -0.36721 -0.36527 -0.34042 Alpha virt. eigenvalues -- -0.11197 -0.00661 0.02346 0.03845 0.05758 Alpha virt. eigenvalues -- 0.06876 0.07278 0.08091 0.08760 0.09584 Alpha virt. eigenvalues -- 0.10177 0.10764 0.11027 0.12290 0.13402 Alpha virt. eigenvalues -- 0.13804 0.14538 0.15140 0.16756 0.17216 Alpha virt. eigenvalues -- 0.18701 0.19322 0.21597 0.22033 0.23190 Alpha virt. eigenvalues -- 0.24802 0.25357 0.27007 0.27551 0.28469 Alpha virt. eigenvalues -- 0.30341 0.31068 0.31799 0.33311 0.35820 Alpha virt. eigenvalues -- 0.36441 0.37568 0.38023 0.38381 0.38873 Alpha virt. eigenvalues -- 0.39247 0.39682 0.40747 0.41466 0.42442 Alpha virt. eigenvalues -- 0.43301 0.44321 0.44567 0.44734 0.45395 Alpha virt. eigenvalues -- 0.46270 0.46725 0.47647 0.49313 0.49604 Alpha virt. eigenvalues -- 0.50503 0.51010 0.52670 0.53863 0.53937 Alpha virt. eigenvalues -- 0.54349 0.56666 0.58501 0.59370 0.60086 Alpha virt. eigenvalues -- 0.62494 0.62840 0.66242 0.68921 0.70436 Alpha virt. eigenvalues -- 0.74023 0.75089 0.76101 0.77238 0.79447 Alpha virt. eigenvalues -- 0.79975 0.80910 0.81631 0.82633 0.83906 Alpha virt. eigenvalues -- 0.84593 0.86825 0.88676 0.89402 0.90092 Alpha virt. eigenvalues -- 0.91111 0.93123 0.93532 0.95277 0.96312 Alpha virt. eigenvalues -- 0.97366 0.97920 0.99059 1.00992 1.02485 Alpha virt. eigenvalues -- 1.03943 1.05087 1.06694 1.07595 1.08321 Alpha virt. eigenvalues -- 1.08588 1.10878 1.12875 1.14266 1.14664 Alpha virt. eigenvalues -- 1.17248 1.17516 1.18282 1.19390 1.21527 Alpha virt. eigenvalues -- 1.21814 1.22999 1.23631 1.25058 1.26237 Alpha virt. eigenvalues -- 1.28079 1.29723 1.30401 1.31387 1.32501 Alpha virt. eigenvalues -- 1.33881 1.35155 1.37802 1.38922 1.40158 Alpha virt. eigenvalues -- 1.41431 1.42999 1.43332 1.45557 1.46013 Alpha virt. eigenvalues -- 1.47633 1.48662 1.49381 1.50717 1.52697 Alpha virt. eigenvalues -- 1.53921 1.54430 1.55890 1.56228 1.57017 Alpha virt. eigenvalues -- 1.59151 1.60468 1.61573 1.61818 1.64830 Alpha virt. eigenvalues -- 1.66736 1.68014 1.69815 1.71782 1.74680 Alpha virt. eigenvalues -- 1.76422 1.78468 1.79214 1.83218 1.86616 Alpha virt. eigenvalues -- 1.87916 1.89424 1.91976 1.93070 1.95786 Alpha virt. eigenvalues -- 1.96338 2.00158 2.01973 2.03392 2.06773 Alpha virt. eigenvalues -- 2.07924 2.14275 2.15203 2.19264 2.20100 Alpha virt. eigenvalues -- 2.22271 2.25155 2.27376 2.30623 2.35515 Alpha virt. eigenvalues -- 2.37493 2.42374 2.44734 2.47968 2.48343 Alpha virt. eigenvalues -- 2.49224 2.50160 2.51533 2.55306 2.55936 Alpha virt. eigenvalues -- 2.57506 2.58923 2.59827 2.61663 2.64068 Alpha virt. eigenvalues -- 2.66321 2.68339 2.68662 2.72568 2.73485 Alpha virt. eigenvalues -- 2.74073 2.75763 2.77618 2.78451 2.79715 Alpha virt. eigenvalues -- 2.81016 2.82148 2.84065 2.84880 2.86521 Alpha virt. eigenvalues -- 2.89249 2.89999 2.90626 2.91761 2.93226 Alpha virt. eigenvalues -- 2.94656 2.95989 2.96955 2.97515 3.00711 Alpha virt. eigenvalues -- 3.01468 3.02694 3.04029 3.05840 3.07298 Alpha virt. eigenvalues -- 3.07691 3.09156 3.10292 3.11473 3.13439 Alpha virt. eigenvalues -- 3.16244 3.16375 3.18467 3.19465 3.20069 Alpha virt. eigenvalues -- 3.20777 3.22062 3.24252 3.25633 3.26255 Alpha virt. eigenvalues -- 3.26834 3.28762 3.29336 3.30133 3.31410 Alpha virt. eigenvalues -- 3.32960 3.34121 3.34815 3.35582 3.36426 Alpha virt. eigenvalues -- 3.37535 3.38127 3.40356 3.41549 3.42601 Alpha virt. eigenvalues -- 3.44455 3.45710 3.47010 3.47352 3.49268 Alpha virt. eigenvalues -- 3.50422 3.51790 3.52104 3.53617 3.54516 Alpha virt. eigenvalues -- 3.56241 3.57270 3.58365 3.59891 3.60665 Alpha virt. eigenvalues -- 3.63322 3.63954 3.66093 3.66811 3.67618 Alpha virt. eigenvalues -- 3.69560 3.70548 3.71333 3.72575 3.74800 Alpha virt. eigenvalues -- 3.76046 3.77197 3.78466 3.79927 3.82691 Alpha virt. eigenvalues -- 3.84029 3.86614 3.87806 3.90142 3.90463 Alpha virt. eigenvalues -- 3.91011 3.93176 3.94466 3.95853 3.96447 Alpha virt. eigenvalues -- 3.97978 3.98360 4.00305 4.01597 4.04291 Alpha virt. eigenvalues -- 4.04819 4.05311 4.06871 4.08710 4.08974 Alpha virt. eigenvalues -- 4.09498 4.10302 4.11160 4.11700 4.13228 Alpha virt. eigenvalues -- 4.14616 4.15195 4.15917 4.16237 4.16888 Alpha virt. eigenvalues -- 4.17941 4.18536 4.19532 4.21490 4.23100 Alpha virt. eigenvalues -- 4.23707 4.25339 4.26664 4.29559 4.32212 Alpha virt. eigenvalues -- 4.33827 4.35608 4.37666 4.37925 4.41004 Alpha virt. eigenvalues -- 4.44077 4.46919 4.48848 4.51331 4.52845 Alpha virt. eigenvalues -- 4.53352 4.55022 4.57139 4.58251 4.62406 Alpha virt. eigenvalues -- 4.63753 4.64511 4.65785 4.67405 4.67911 Alpha virt. eigenvalues -- 4.69373 4.70684 4.71888 4.72975 4.73374 Alpha virt. eigenvalues -- 4.75127 4.77102 4.80651 4.81073 4.81874 Alpha virt. eigenvalues -- 4.84031 4.86615 4.88637 4.94069 4.98017 Alpha virt. eigenvalues -- 5.01859 5.06841 5.10048 5.12146 5.13501 Alpha virt. eigenvalues -- 5.16209 5.17317 5.19488 5.20815 5.22397 Alpha virt. eigenvalues -- 5.23086 5.23568 5.24366 5.28641 5.30620 Alpha virt. eigenvalues -- 5.32370 5.33583 5.34874 5.36709 5.38085 Alpha virt. eigenvalues -- 5.38484 5.40205 5.41762 5.42575 5.45878 Alpha virt. eigenvalues -- 5.47073 5.48942 5.49434 5.54262 5.56716 Alpha virt. eigenvalues -- 5.58730 5.60829 5.63157 5.64588 5.65133 Alpha virt. eigenvalues -- 5.67948 5.70101 5.70673 5.74039 5.75684 Alpha virt. eigenvalues -- 5.91642 5.97705 6.10524 6.12033 6.37800 Alpha virt. eigenvalues -- 6.39852 6.41517 6.52253 6.53237 6.54901 Alpha virt. eigenvalues -- 6.61384 6.71439 6.74975 6.77909 6.81120 Alpha virt. eigenvalues -- 6.87760 7.02216 7.36126 7.37180 7.39131 Alpha virt. eigenvalues -- 7.44633 7.66178 22.84147 23.07723 23.54627 Alpha virt. eigenvalues -- 23.64736 23.68566 23.79846 43.72191 44.07980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960636 0.268662 0.310138 -0.036522 -0.041719 -0.016150 2 C 0.268662 4.892923 -0.022218 0.010455 -0.002533 -0.015162 3 C 0.310138 -0.022218 4.900762 0.410974 0.418924 0.406437 4 H -0.036522 0.010455 0.410974 0.564929 -0.019492 -0.021702 5 H -0.041719 -0.002533 0.418924 -0.019492 0.545548 -0.017981 6 H -0.016150 -0.015162 0.406437 -0.021702 -0.017981 0.555707 7 C 0.320558 -0.050537 -0.054394 -0.010114 -0.006732 0.008861 8 H -0.007404 -0.021500 0.008149 0.000043 -0.000099 -0.000380 9 H -0.045642 -0.004247 -0.006965 -0.000303 0.003057 0.000037 10 H -0.044227 0.013455 -0.008669 0.002826 0.000360 0.000082 11 C 0.279245 0.004616 -0.034353 -0.008295 0.006776 -0.005950 12 H -0.037020 0.004201 -0.009916 0.003283 0.000282 -0.000790 13 H -0.035325 0.002584 -0.001933 0.000139 -0.000304 0.001542 14 H -0.029166 -0.004736 0.007353 0.000120 -0.000342 -0.000153 15 C -0.041003 0.306431 -0.017897 0.000076 -0.001579 0.000763 16 H -0.000487 -0.017982 0.000738 0.000078 -0.000265 -0.000797 17 H 0.003676 -0.025560 0.000920 0.000001 -0.000067 0.000182 18 H 0.014944 -0.043521 -0.008809 0.000321 0.000023 -0.000433 19 O -0.010558 0.028556 -0.008536 0.000178 0.008393 0.000155 20 H 0.000955 -0.002508 0.000143 -0.000032 -0.000693 0.000005 21 H -0.000647 -0.002696 0.000587 -0.000023 -0.000414 -0.000010 22 O -0.071912 0.421529 0.002219 -0.000164 0.000161 -0.000063 23 H 0.011875 -0.035171 -0.000588 0.000032 -0.000022 -0.000012 7 8 9 10 11 12 1 C 0.320558 -0.007404 -0.045642 -0.044227 0.279245 -0.037020 2 C -0.050537 -0.021500 -0.004247 0.013455 0.004616 0.004201 3 C -0.054394 0.008149 -0.006965 -0.008669 -0.034353 -0.009916 4 H -0.010114 0.000043 -0.000303 0.002826 -0.008295 0.003283 5 H -0.006732 -0.000099 0.003057 0.000360 0.006776 0.000282 6 H 0.008861 -0.000380 0.000037 0.000082 -0.005950 -0.000790 7 C 4.915526 0.400858 0.409138 0.415346 -0.034410 -0.001683 8 H 0.400858 0.556162 -0.020288 -0.019917 -0.007386 0.000136 9 H 0.409138 -0.020288 0.558876 -0.016437 0.006143 -0.000292 10 H 0.415346 -0.019917 -0.016437 0.554115 -0.005435 0.001116 11 C -0.034410 -0.007386 0.006143 -0.005435 4.880887 0.409663 12 H -0.001683 0.000136 -0.000292 0.001116 0.409663 0.555231 13 H 0.006926 0.000074 -0.000344 0.000076 0.399729 -0.016534 14 H -0.012167 0.002974 0.000212 -0.000447 0.416175 -0.020343 15 C 0.003092 -0.000908 0.002851 -0.000012 -0.005214 -0.000493 16 H 0.000021 -0.000005 -0.000353 -0.000027 0.001310 -0.000012 17 H -0.000428 -0.000001 -0.000023 0.000017 -0.001452 0.000085 18 H 0.000684 -0.000027 -0.000090 -0.000047 -0.002208 0.000035 19 O -0.010424 -0.000372 0.019331 0.000484 -0.000223 -0.000002 20 H -0.000783 -0.000007 0.000638 0.000009 0.000007 -0.000001 21 H -0.000428 0.000036 0.000445 0.000009 0.000005 -0.000001 22 O -0.001180 0.007157 0.000155 0.000126 0.000082 0.000123 23 H -0.000503 -0.000258 -0.000187 0.000011 -0.000671 0.000054 13 14 15 16 17 18 1 C -0.035325 -0.029166 -0.041003 -0.000487 0.003676 0.014944 2 C 0.002584 -0.004736 0.306431 -0.017982 -0.025560 -0.043521 3 C -0.001933 0.007353 -0.017897 0.000738 0.000920 -0.008809 4 H 0.000139 0.000120 0.000076 0.000078 0.000001 0.000321 5 H -0.000304 -0.000342 -0.001579 -0.000265 -0.000067 0.000023 6 H 0.001542 -0.000153 0.000763 -0.000797 0.000182 -0.000433 7 C 0.006926 -0.012167 0.003092 0.000021 -0.000428 0.000684 8 H 0.000074 0.002974 -0.000908 -0.000005 -0.000001 -0.000027 9 H -0.000344 0.000212 0.002851 -0.000353 -0.000023 -0.000090 10 H 0.000076 -0.000447 -0.000012 -0.000027 0.000017 -0.000047 11 C 0.399729 0.416175 -0.005214 0.001310 -0.001452 -0.002208 12 H -0.016534 -0.020343 -0.000493 -0.000012 0.000085 0.000035 13 H 0.546370 -0.017338 -0.002896 0.000192 -0.000898 0.000237 14 H -0.017338 0.536004 0.000454 -0.000031 0.000108 -0.000069 15 C -0.002896 0.000454 4.867266 0.367886 0.403216 0.412056 16 H 0.000192 -0.000031 0.367886 0.490575 -0.009124 -0.009534 17 H -0.000898 0.000108 0.403216 -0.009124 0.513223 -0.016900 18 H 0.000237 -0.000069 0.412056 -0.009534 -0.016900 0.525538 19 O 0.000004 -0.000014 -0.024044 0.021362 0.000381 0.000399 20 H -0.000000 0.000001 0.001692 -0.001166 -0.000021 -0.000015 21 H 0.000000 0.000001 0.002064 -0.001492 -0.000060 -0.000023 22 O -0.000075 0.001390 -0.047483 -0.001976 -0.004026 0.003260 23 H -0.000057 -0.000072 -0.008275 0.000522 0.004856 0.000518 19 20 21 22 23 1 C -0.010558 0.000955 -0.000647 -0.071912 0.011875 2 C 0.028556 -0.002508 -0.002696 0.421529 -0.035171 3 C -0.008536 0.000143 0.000587 0.002219 -0.000588 4 H 0.000178 -0.000032 -0.000023 -0.000164 0.000032 5 H 0.008393 -0.000693 -0.000414 0.000161 -0.000022 6 H 0.000155 0.000005 -0.000010 -0.000063 -0.000012 7 C -0.010424 -0.000783 -0.000428 -0.001180 -0.000503 8 H -0.000372 -0.000007 0.000036 0.007157 -0.000258 9 H 0.019331 0.000638 0.000445 0.000155 -0.000187 10 H 0.000484 0.000009 0.000009 0.000126 0.000011 11 C -0.000223 0.000007 0.000005 0.000082 -0.000671 12 H -0.000002 -0.000001 -0.000001 0.000123 0.000054 13 H 0.000004 -0.000000 0.000000 -0.000075 -0.000057 14 H -0.000014 0.000001 0.000001 0.001390 -0.000072 15 C -0.024044 0.001692 0.002064 -0.047483 -0.008275 16 H 0.021362 -0.001166 -0.001492 -0.001976 0.000522 17 H 0.000381 -0.000021 -0.000060 -0.004026 0.004856 18 H 0.000399 -0.000015 -0.000023 0.003260 0.000518 19 O 7.775729 0.314303 0.310281 -0.007901 0.000269 20 H 0.314303 0.471039 -0.012108 0.000438 0.000010 21 H 0.310281 -0.012108 0.466721 0.002324 -0.000207 22 O -0.007901 0.000438 0.002324 7.512552 0.322422 23 H 0.000269 0.000010 -0.000207 0.322422 0.436027 Mulliken charges: 1 1 C 0.247093 2 C 0.294958 3 C -0.293064 4 H 0.103194 5 H 0.108719 6 H 0.105811 7 C -0.297227 8 H 0.102962 9 H 0.094286 10 H 0.107187 11 C -0.299041 12 H 0.112875 13 H 0.117832 14 H 0.120086 15 C -0.218043 16 H 0.160567 17 H 0.131895 18 H 0.123660 19 O -0.417752 20 H 0.228096 21 H 0.235638 22 O -0.139159 23 H 0.269426 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.247093 2 C 0.294958 3 C 0.024660 7 C 0.007208 11 C 0.051752 15 C 0.198079 19 O 0.045981 22 O 0.130267 Electronic spatial extent (au): = 1122.7639 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3229 Y= -4.2719 Z= -1.0121 Tot= 4.5852 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0551 YY= -33.7935 ZZ= -43.8732 XY= -0.0792 XZ= 3.2387 YZ= 3.7766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5188 YY= 3.7805 ZZ= -6.2993 XY= -0.0792 XZ= 3.2387 YZ= 3.7766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.1509 YYY= -21.3164 ZZZ= 11.7212 XYY= 2.4640 XXY= 7.9009 XXZ= -3.5033 XZZ= -3.6484 YZZ= -6.0956 YYZ= -5.2542 XYZ= -6.1425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.5491 YYYY= -399.5487 ZZZZ= -324.5285 XXXY= -60.4113 XXXZ= 19.2581 YYYX= -46.9380 YYYZ= 40.4779 ZZZX= 2.5723 ZZZY= 17.7674 XXYY= -174.7050 XXZZ= -131.1121 YYZZ= -114.6954 XXYZ= 17.9823 YYXZ= 7.5735 ZZXY= -9.6287 N-N= 4.348136715485D+02 E-N=-1.762506062854D+03 KE= 3.860965292426D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.897 5.023 115.244 1.494 3.126 114.587 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000072685 -0.000043530 -0.000003260 2 6 0.000071840 -0.000044714 -0.000081428 3 6 -0.000003931 -0.000162230 0.000029445 4 1 -0.000270020 -0.000111814 0.000027025 5 1 0.000033939 -0.000456072 0.000102047 6 1 0.000190617 -0.000081954 -0.000033815 7 6 0.000072528 -0.000013890 -0.000005160 8 1 0.000175825 0.000068843 -0.000003149 9 1 0.000068133 -0.000121257 -0.000072981 10 1 -0.000023337 0.000015255 0.000087844 11 6 0.000368871 0.000130035 0.000119758 12 1 -0.000301819 0.000710086 -0.001126825 13 1 0.000057521 0.001011451 0.001092650 14 1 0.000025810 -0.001023485 0.000219504 15 6 -0.000096703 -0.000075870 -0.000084142 16 1 -0.000021908 0.000390200 0.000059245 17 1 -0.000526510 -0.000148745 -0.000124386 18 1 0.000184925 -0.000238272 -0.000214421 19 8 -0.000101661 -0.000011298 -0.000087318 20 1 0.000246816 -0.000083264 0.000292594 21 1 -0.000300893 0.000262561 0.000071518 22 8 0.000093134 -0.000004206 -0.000116626 23 1 -0.000015863 0.000032168 -0.000148118 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126825 RMS 0.000314693 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 37 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 3.69770 # OF POINTS ALONG THE PATH = 37 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.462413 0.555744 -0.102073 2 6 0 0.114799 -0.882397 -0.207512 3 6 0 0.034603 1.162477 1.240698 4 1 0 0.364716 2.199698 1.257694 5 1 0 -1.047781 1.144557 1.348849 6 1 0 0.483397 0.661493 2.095056 7 6 0 -0.095805 1.388120 -1.260370 8 1 0 0.173487 0.972188 -2.227922 9 1 0 -1.180526 1.450136 -1.193758 10 1 0 0.315327 2.393865 -1.194819 11 6 0 2.034682 0.490979 -0.189791 12 1 0 2.438946 1.304511 0.408911 13 1 0 2.451700 -0.439607 0.196352 14 1 0 2.348739 0.600886 -1.224687 15 6 0 0.093746 -1.805876 0.938043 16 1 0 -0.957390 -1.899638 1.229230 17 1 0 0.462956 -2.792054 0.660710 18 1 0 0.646827 -1.418333 1.785437 19 8 0 -2.645073 -0.635097 -0.067394 20 1 0 -3.264130 0.020598 0.268987 21 1 0 -2.961885 -0.838799 -0.953461 22 8 0 -0.074068 -1.334556 -1.388364 23 1 0 -0.199682 -2.298897 -1.419818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483307 0.000000 3 C 1.534334 2.507040 0.000000 4 H 2.135672 3.421782 1.088619 0.000000 5 H 2.175445 2.807560 1.087921 1.765440 0.000000 6 H 2.199772 2.796655 1.087349 1.755373 1.770503 7 C 1.531701 2.511595 2.514609 2.685402 2.788118 8 H 2.185438 2.743170 3.476611 3.700388 3.783450 9 H 2.165863 2.844514 2.736031 2.993198 2.564342 10 H 2.143460 3.427664 2.743514 2.460684 3.144691 11 C 1.576045 2.360598 2.549023 2.793513 3.506587 12 H 2.174497 3.250261 2.548118 2.413342 3.614738 13 H 2.244336 2.412525 3.082156 3.528155 4.010510 14 H 2.195570 2.867971 3.427643 3.557354 4.295930 15 C 2.606723 1.471582 2.984328 4.027433 3.190126 16 H 3.133226 2.061212 3.218808 4.307357 3.047885 17 H 3.433597 2.126455 4.019724 5.028282 4.272326 18 H 2.737459 2.131227 2.707792 3.667185 3.103339 19 O 3.328029 2.774471 3.481816 4.341745 2.779255 20 H 3.783013 3.529818 3.623499 4.346785 2.709537 21 H 3.794131 3.166122 4.218813 5.018759 3.591397 22 O 2.348529 1.278487 3.627526 4.436790 3.819222 23 H 3.213066 1.890782 4.371995 5.265451 4.499129 6 7 8 9 10 6 H 0.000000 7 C 3.481716 0.000000 8 H 4.345194 1.087049 0.000000 9 H 3.769204 1.088533 1.769542 0.000000 10 H 3.721914 1.088508 1.763118 1.768673 0.000000 11 C 2.766963 2.547543 2.801712 3.502213 2.754494 12 H 2.660963 3.036190 3.492225 3.961102 2.875483 13 H 2.948171 3.457225 3.613935 4.323957 3.811563 14 H 3.808394 2.568425 2.424061 3.630137 2.711168 15 C 2.752892 3.882082 4.212758 4.095114 4.715509 16 H 3.063480 4.213049 4.634454 4.140247 5.092150 17 H 3.739619 4.634287 4.753683 4.912867 5.509858 18 H 2.109087 4.207686 4.695284 4.521387 4.850224 19 O 4.018042 3.466319 3.898144 2.785999 4.382884 20 H 4.217729 3.774564 4.353996 2.919693 4.537361 21 H 4.838833 3.642496 3.838552 2.910362 4.609609 22 O 4.053294 2.725770 2.467227 3.002771 3.753693 23 H 4.645949 3.691925 3.390027 3.881804 4.726296 11 12 13 14 15 11 C 0.000000 12 H 1.087983 0.000000 13 H 1.090413 1.757068 0.000000 14 H 1.087071 1.780974 1.764250 0.000000 15 C 3.211663 3.931214 2.824313 3.943970 0.000000 16 H 4.084257 4.740737 3.849730 4.817138 1.094746 17 H 3.737911 4.555192 3.115243 4.315431 1.088933 18 H 3.077846 3.538416 2.596278 4.004322 1.083588 19 O 4.814887 5.462252 5.107336 5.273058 3.143686 20 H 5.339395 5.847485 5.734786 5.837131 3.880589 21 H 5.226584 5.968149 5.548723 5.508992 3.721547 22 O 3.035783 4.063263 3.113160 3.105273 2.379595 23 H 3.780047 4.826091 3.619226 3.865394 2.426661 16 17 18 19 20 16 H 0.000000 17 H 1.771159 0.000000 18 H 1.764804 1.784917 0.000000 19 O 2.475595 3.852589 3.857856 0.000000 20 H 3.151256 4.685682 4.434606 0.962454 0.000000 21 H 3.147621 4.260315 4.567300 0.962798 1.524563 22 O 2.819817 2.571263 3.255721 2.973932 3.841842 23 H 2.784059 2.238502 3.430106 3.252264 4.197970 21 22 23 21 H 0.000000 22 O 2.962162 0.000000 23 H 3.158977 0.972996 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1032300 1.5092599 1.3702332 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8313835340 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7969790080 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.96D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000780 -0.000720 -0.000866 Rot= 1.000000 -0.000213 0.000136 -0.000077 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1371 106. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1552 1507. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.146699520 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.32608867D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26377 -19.15005 -10.36166 -10.23902 -10.21796 Alpha occ. eigenvalues -- -10.19916 -10.18533 -10.18103 -1.18656 -1.03497 Alpha occ. eigenvalues -- -0.88275 -0.80419 -0.73365 -0.72132 -0.70641 Alpha occ. eigenvalues -- -0.62262 -0.56522 -0.55440 -0.52700 -0.52509 Alpha occ. eigenvalues -- -0.47336 -0.46561 -0.44777 -0.44194 -0.43881 Alpha occ. eigenvalues -- -0.41911 -0.41430 -0.40728 -0.39269 -0.38265 Alpha occ. eigenvalues -- -0.36720 -0.36531 -0.34042 Alpha virt. eigenvalues -- -0.11213 -0.00660 0.02340 0.03840 0.05766 Alpha virt. eigenvalues -- 0.06918 0.07257 0.08075 0.08747 0.09583 Alpha virt. eigenvalues -- 0.10192 0.10819 0.11074 0.12274 0.13434 Alpha virt. eigenvalues -- 0.13836 0.14552 0.15159 0.16773 0.17200 Alpha virt. eigenvalues -- 0.18714 0.19219 0.21522 0.22041 0.23229 Alpha virt. eigenvalues -- 0.24808 0.25340 0.26980 0.27527 0.28498 Alpha virt. eigenvalues -- 0.30332 0.31031 0.31855 0.33286 0.35854 Alpha virt. eigenvalues -- 0.36500 0.37539 0.37991 0.38385 0.38860 Alpha virt. eigenvalues -- 0.39245 0.39707 0.40691 0.41509 0.42464 Alpha virt. eigenvalues -- 0.43306 0.44387 0.44595 0.44716 0.45383 Alpha virt. eigenvalues -- 0.46247 0.46736 0.47654 0.49283 0.49610 Alpha virt. eigenvalues -- 0.50494 0.51014 0.52779 0.53836 0.53934 Alpha virt. eigenvalues -- 0.54386 0.56637 0.58610 0.59331 0.60104 Alpha virt. eigenvalues -- 0.62439 0.62902 0.66291 0.68906 0.70436 Alpha virt. eigenvalues -- 0.74148 0.75020 0.76069 0.77058 0.79399 Alpha virt. eigenvalues -- 0.79963 0.80906 0.81755 0.82603 0.83877 Alpha virt. eigenvalues -- 0.84509 0.86694 0.88579 0.89421 0.90089 Alpha virt. eigenvalues -- 0.91121 0.93084 0.93601 0.95248 0.96224 Alpha virt. eigenvalues -- 0.97313 0.97931 0.99136 1.00955 1.02393 Alpha virt. eigenvalues -- 1.04012 1.05135 1.06718 1.07559 1.08411 Alpha virt. eigenvalues -- 1.08721 1.10947 1.13009 1.14095 1.14691 Alpha virt. eigenvalues -- 1.17153 1.17376 1.18319 1.19297 1.21348 Alpha virt. eigenvalues -- 1.21780 1.22904 1.23616 1.25150 1.26388 Alpha virt. eigenvalues -- 1.28199 1.29725 1.30324 1.31567 1.32407 Alpha virt. eigenvalues -- 1.33976 1.35238 1.37784 1.38834 1.40133 Alpha virt. eigenvalues -- 1.41393 1.43038 1.43321 1.45603 1.46076 Alpha virt. eigenvalues -- 1.47622 1.48761 1.49416 1.50540 1.52684 Alpha virt. eigenvalues -- 1.53907 1.54499 1.55908 1.56155 1.57040 Alpha virt. eigenvalues -- 1.59070 1.60573 1.61501 1.61821 1.64742 Alpha virt. eigenvalues -- 1.66813 1.68167 1.69815 1.71909 1.74759 Alpha virt. eigenvalues -- 1.76474 1.78616 1.79258 1.83459 1.86777 Alpha virt. eigenvalues -- 1.87835 1.89470 1.91948 1.93108 1.95654 Alpha virt. eigenvalues -- 1.96368 2.00125 2.01965 2.03418 2.06760 Alpha virt. eigenvalues -- 2.08016 2.14179 2.15034 2.19257 2.20129 Alpha virt. eigenvalues -- 2.22068 2.24977 2.27495 2.30450 2.35504 Alpha virt. eigenvalues -- 2.37476 2.42366 2.44723 2.47936 2.48145 Alpha virt. eigenvalues -- 2.49038 2.50328 2.51552 2.55162 2.56006 Alpha virt. eigenvalues -- 2.57592 2.59078 2.59794 2.61741 2.63980 Alpha virt. eigenvalues -- 2.66490 2.68380 2.68831 2.72513 2.73508 Alpha virt. eigenvalues -- 2.74225 2.75839 2.77606 2.78428 2.79775 Alpha virt. eigenvalues -- 2.81035 2.82205 2.83986 2.84783 2.86320 Alpha virt. eigenvalues -- 2.89198 2.89720 2.90573 2.91791 2.93219 Alpha virt. eigenvalues -- 2.94761 2.95849 2.97006 2.97605 3.00705 Alpha virt. eigenvalues -- 3.01545 3.02635 3.03998 3.05810 3.07290 Alpha virt. eigenvalues -- 3.07784 3.09259 3.10450 3.11386 3.13347 Alpha virt. eigenvalues -- 3.16153 3.16279 3.18565 3.19519 3.20054 Alpha virt. eigenvalues -- 3.20842 3.22094 3.24167 3.25553 3.26194 Alpha virt. eigenvalues -- 3.26774 3.28803 3.29333 3.30164 3.31356 Alpha virt. eigenvalues -- 3.32689 3.34121 3.34771 3.35671 3.36639 Alpha virt. eigenvalues -- 3.37554 3.38183 3.40207 3.41481 3.42663 Alpha virt. eigenvalues -- 3.44459 3.45705 3.47167 3.47225 3.49524 Alpha virt. eigenvalues -- 3.50442 3.51824 3.52126 3.53627 3.54399 Alpha virt. eigenvalues -- 3.56201 3.57024 3.58347 3.59966 3.60597 Alpha virt. eigenvalues -- 3.63283 3.64070 3.66087 3.66776 3.67595 Alpha virt. eigenvalues -- 3.69669 3.70742 3.71239 3.72376 3.74808 Alpha virt. eigenvalues -- 3.75973 3.77200 3.78252 3.79889 3.82755 Alpha virt. eigenvalues -- 3.83900 3.86624 3.87747 3.90250 3.90544 Alpha virt. eigenvalues -- 3.91108 3.93127 3.94537 3.95946 3.96369 Alpha virt. eigenvalues -- 3.98029 3.98321 4.00287 4.01421 4.04216 Alpha virt. eigenvalues -- 4.04838 4.05473 4.07104 4.08670 4.09086 Alpha virt. eigenvalues -- 4.09486 4.10391 4.11151 4.11762 4.13260 Alpha virt. eigenvalues -- 4.14516 4.15115 4.16025 4.16401 4.16922 Alpha virt. eigenvalues -- 4.18030 4.18527 4.19552 4.21488 4.23100 Alpha virt. eigenvalues -- 4.23846 4.25411 4.26627 4.29548 4.32259 Alpha virt. eigenvalues -- 4.33832 4.35752 4.37568 4.37987 4.41010 Alpha virt. eigenvalues -- 4.43899 4.46858 4.48585 4.51205 4.52856 Alpha virt. eigenvalues -- 4.53508 4.55038 4.57246 4.58302 4.62400 Alpha virt. eigenvalues -- 4.63811 4.64509 4.65751 4.67189 4.67924 Alpha virt. eigenvalues -- 4.69366 4.70662 4.71869 4.73143 4.73467 Alpha virt. eigenvalues -- 4.75109 4.77141 4.80599 4.80942 4.81790 Alpha virt. eigenvalues -- 4.83996 4.86530 4.88573 4.94065 4.98089 Alpha virt. eigenvalues -- 5.01670 5.06755 5.10066 5.12157 5.13581 Alpha virt. eigenvalues -- 5.16303 5.17373 5.19576 5.20731 5.22405 Alpha virt. eigenvalues -- 5.23085 5.23581 5.24352 5.28698 5.30657 Alpha virt. eigenvalues -- 5.32504 5.33602 5.34992 5.36750 5.38056 Alpha virt. eigenvalues -- 5.38500 5.40323 5.41644 5.42526 5.45681 Alpha virt. eigenvalues -- 5.47164 5.49120 5.49408 5.54215 5.56703 Alpha virt. eigenvalues -- 5.58727 5.60863 5.63207 5.64550 5.65180 Alpha virt. eigenvalues -- 5.68089 5.70054 5.70651 5.74103 5.75746 Alpha virt. eigenvalues -- 5.91644 5.97771 6.10579 6.12017 6.37784 Alpha virt. eigenvalues -- 6.39875 6.41516 6.52285 6.53247 6.54857 Alpha virt. eigenvalues -- 6.61418 6.71436 6.74979 6.77847 6.81166 Alpha virt. eigenvalues -- 6.87719 7.02193 7.36099 7.37177 7.39110 Alpha virt. eigenvalues -- 7.44625 7.66151 22.84137 23.07720 23.54708 Alpha virt. eigenvalues -- 23.64676 23.68235 23.80149 43.72187 44.07929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960497 0.268670 0.309620 -0.036577 -0.041924 -0.015820 2 C 0.268670 4.893047 -0.022133 0.010403 -0.002313 -0.015337 3 C 0.309620 -0.022133 4.901109 0.411018 0.418934 0.406306 4 H -0.036577 0.010403 0.411018 0.564925 -0.019449 -0.021666 5 H -0.041924 -0.002313 0.418934 -0.019449 0.545225 -0.017991 6 H -0.015820 -0.015337 0.406306 -0.021666 -0.017991 0.555823 7 C 0.320698 -0.050432 -0.054121 -0.010021 -0.006715 0.008818 8 H -0.007488 -0.021484 0.008136 0.000044 -0.000101 -0.000380 9 H -0.045313 -0.004411 -0.006945 -0.000308 0.003061 0.000037 10 H -0.044084 0.013424 -0.008699 0.002838 0.000364 0.000086 11 C 0.280109 0.004356 -0.034792 -0.008324 0.006790 -0.006011 12 H -0.037362 0.004502 -0.009724 0.003373 0.000274 -0.000817 13 H -0.034653 0.002210 -0.002283 0.000139 -0.000300 0.001624 14 H -0.028829 -0.004993 0.007445 0.000099 -0.000343 -0.000150 15 C -0.040559 0.305920 -0.017777 0.000061 -0.001618 0.000857 16 H -0.000848 -0.017493 0.000751 0.000080 -0.000284 -0.000824 17 H 0.003784 -0.025661 0.000898 0.000001 -0.000067 0.000186 18 H 0.014969 -0.043706 -0.008767 0.000318 0.000018 -0.000467 19 O -0.010124 0.028102 -0.008608 0.000175 0.008417 0.000162 20 H 0.000963 -0.002489 0.000152 -0.000032 -0.000695 0.000004 21 H -0.000632 -0.002669 0.000589 -0.000023 -0.000413 -0.000010 22 O -0.071777 0.421733 0.002232 -0.000164 0.000164 -0.000064 23 H 0.011839 -0.035118 -0.000590 0.000032 -0.000021 -0.000012 7 8 9 10 11 12 1 C 0.320698 -0.007488 -0.045313 -0.044084 0.280109 -0.037362 2 C -0.050432 -0.021484 -0.004411 0.013424 0.004356 0.004502 3 C -0.054121 0.008136 -0.006945 -0.008699 -0.034792 -0.009724 4 H -0.010021 0.000044 -0.000308 0.002838 -0.008324 0.003373 5 H -0.006715 -0.000101 0.003061 0.000364 0.006790 0.000274 6 H 0.008818 -0.000380 0.000037 0.000086 -0.006011 -0.000817 7 C 4.915341 0.401057 0.408886 0.415205 -0.035104 -0.002073 8 H 0.401057 0.556153 -0.020279 -0.019883 -0.007483 0.000144 9 H 0.408886 -0.020279 0.558662 -0.016417 0.006166 -0.000287 10 H 0.415205 -0.019883 -0.016417 0.554374 -0.005452 0.001178 11 C -0.035104 -0.007483 0.006166 -0.005452 4.882369 0.409793 12 H -0.002073 0.000144 -0.000287 0.001178 0.409793 0.555056 13 H 0.007074 0.000058 -0.000343 0.000074 0.400049 -0.016592 14 H -0.012034 0.003073 0.000198 -0.000457 0.416012 -0.020191 15 C 0.003024 -0.000914 0.002875 -0.000012 -0.005514 -0.000484 16 H 0.000037 -0.000006 -0.000357 -0.000028 0.001338 -0.000011 17 H -0.000432 -0.000001 -0.000022 0.000017 -0.001402 0.000081 18 H 0.000689 -0.000027 -0.000092 -0.000047 -0.002254 0.000044 19 O -0.010609 -0.000360 0.019407 0.000482 -0.000229 -0.000001 20 H -0.000778 -0.000007 0.000627 0.000009 0.000007 -0.000001 21 H -0.000436 0.000035 0.000455 0.000009 0.000005 -0.000001 22 O -0.001151 0.007126 0.000144 0.000126 -0.000097 0.000112 23 H -0.000496 -0.000256 -0.000188 0.000011 -0.000635 0.000054 13 14 15 16 17 18 1 C -0.034653 -0.028829 -0.040559 -0.000848 0.003784 0.014969 2 C 0.002210 -0.004993 0.305920 -0.017493 -0.025661 -0.043706 3 C -0.002283 0.007445 -0.017777 0.000751 0.000898 -0.008767 4 H 0.000139 0.000099 0.000061 0.000080 0.000001 0.000318 5 H -0.000300 -0.000343 -0.001618 -0.000284 -0.000067 0.000018 6 H 0.001624 -0.000150 0.000857 -0.000824 0.000186 -0.000467 7 C 0.007074 -0.012034 0.003024 0.000037 -0.000432 0.000689 8 H 0.000058 0.003073 -0.000914 -0.000006 -0.000001 -0.000027 9 H -0.000343 0.000198 0.002875 -0.000357 -0.000022 -0.000092 10 H 0.000074 -0.000457 -0.000012 -0.000028 0.000017 -0.000047 11 C 0.400049 0.416012 -0.005514 0.001338 -0.001402 -0.002254 12 H -0.016592 -0.020191 -0.000484 -0.000011 0.000081 0.000044 13 H 0.545477 -0.017318 -0.002869 0.000181 -0.000849 0.000264 14 H -0.017318 0.535351 0.000503 -0.000032 0.000106 -0.000073 15 C -0.002869 0.000503 4.866765 0.367566 0.403372 0.412199 16 H 0.000181 -0.000032 0.367566 0.490898 -0.009156 -0.009538 17 H -0.000849 0.000106 0.403372 -0.009156 0.513645 -0.016907 18 H 0.000264 -0.000073 0.412199 -0.009538 -0.016907 0.525366 19 O 0.000005 -0.000013 -0.024095 0.021407 0.000358 0.000421 20 H -0.000000 0.000001 0.001683 -0.001177 -0.000021 -0.000016 21 H 0.000000 0.000001 0.002078 -0.001491 -0.000059 -0.000024 22 O -0.000029 0.001482 -0.047347 -0.001944 -0.004045 0.003245 23 H -0.000052 -0.000087 -0.008386 0.000530 0.004896 0.000518 19 20 21 22 23 1 C -0.010124 0.000963 -0.000632 -0.071777 0.011839 2 C 0.028102 -0.002489 -0.002669 0.421733 -0.035118 3 C -0.008608 0.000152 0.000589 0.002232 -0.000590 4 H 0.000175 -0.000032 -0.000023 -0.000164 0.000032 5 H 0.008417 -0.000695 -0.000413 0.000164 -0.000021 6 H 0.000162 0.000004 -0.000010 -0.000064 -0.000012 7 C -0.010609 -0.000778 -0.000436 -0.001151 -0.000496 8 H -0.000360 -0.000007 0.000035 0.007126 -0.000256 9 H 0.019407 0.000627 0.000455 0.000144 -0.000188 10 H 0.000482 0.000009 0.000009 0.000126 0.000011 11 C -0.000229 0.000007 0.000005 -0.000097 -0.000635 12 H -0.000001 -0.000001 -0.000001 0.000112 0.000054 13 H 0.000005 -0.000000 0.000000 -0.000029 -0.000052 14 H -0.000013 0.000001 0.000001 0.001482 -0.000087 15 C -0.024095 0.001683 0.002078 -0.047347 -0.008386 16 H 0.021407 -0.001177 -0.001491 -0.001944 0.000530 17 H 0.000358 -0.000021 -0.000059 -0.004045 0.004896 18 H 0.000421 -0.000016 -0.000024 0.003245 0.000518 19 O 7.775806 0.314267 0.310478 -0.007796 0.000280 20 H 0.314267 0.470969 -0.012142 0.000435 0.000009 21 H 0.310478 -0.012142 0.466540 0.002262 -0.000207 22 O -0.007796 0.000435 0.002262 7.511504 0.322459 23 H 0.000280 0.000009 -0.000207 0.322459 0.435995 Mulliken charges: 1 1 C 0.244838 2 C 0.295871 3 C -0.292753 4 H 0.103058 5 H 0.108988 6 H 0.105647 7 C -0.296426 8 H 0.102842 9 H 0.094445 10 H 0.106882 11 C -0.299697 12 H 0.112935 13 H 0.118133 14 H 0.120250 15 C -0.217328 16 H 0.160400 17 H 0.131278 18 H 0.123865 19 O -0.417931 20 H 0.228232 21 H 0.235657 22 O -0.138610 23 H 0.269425 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244838 2 C 0.295871 3 C 0.024940 7 C 0.007742 11 C 0.051620 15 C 0.198215 19 O 0.045957 22 O 0.130816 Electronic spatial extent (au): = 1123.0061 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3367 Y= -4.2656 Z= -1.0041 Tot= 4.5815 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0561 YY= -33.8110 ZZ= -43.8537 XY= -0.0818 XZ= 3.2162 YZ= 3.7847 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5175 YY= 3.7626 ZZ= -6.2801 XY= -0.0818 XZ= 3.2162 YZ= 3.7847 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.3197 YYY= -21.1780 ZZZ= 11.7474 XYY= 2.4779 XXY= 7.9478 XXZ= -3.4082 XZZ= -3.7458 YZZ= -6.1543 YYZ= -5.2356 XYZ= -6.1373 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.9359 YYYY= -399.2030 ZZZZ= -324.6328 XXXY= -60.5849 XXXZ= 19.3008 YYYX= -47.0844 YYYZ= 40.5451 ZZZX= 2.6254 ZZZY= 17.7971 XXYY= -174.9466 XXZZ= -130.9739 YYZZ= -114.6700 XXYZ= 17.9147 YYXZ= 7.6262 ZZXY= -9.8390 N-N= 4.347969790080D+02 E-N=-1.762473219261D+03 KE= 3.860968047225D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.802 5.028 115.237 1.493 3.141 114.678 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32128. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000064204 -0.000041539 -0.000000395 2 6 0.000063974 -0.000048123 -0.000085764 3 6 -0.000003277 -0.000155522 0.000030442 4 1 -0.000257125 -0.000106432 0.000032121 5 1 0.000033668 -0.000436279 0.000099542 6 1 0.000180974 -0.000081560 -0.000029761 7 6 0.000068303 -0.000009421 -0.000000404 8 1 0.000164592 0.000072397 -0.000000616 9 1 0.000064151 -0.000107479 -0.000064122 10 1 -0.000019585 0.000017401 0.000091298 11 6 0.000372332 0.000118905 0.000110214 12 1 -0.000303871 0.000653209 -0.001157913 13 1 0.000038978 0.001035666 0.001068246 14 1 0.000018075 -0.001044000 0.000257100 15 6 -0.000087162 -0.000075305 -0.000083799 16 1 -0.000012642 0.000374234 0.000061894 17 1 -0.000508050 -0.000140422 -0.000127152 18 1 0.000183500 -0.000238206 -0.000209445 19 8 -0.000086422 0.000000698 -0.000077682 20 1 0.000210341 -0.000077700 0.000283400 21 1 -0.000281681 0.000256999 0.000062766 22 8 0.000092888 0.000002261 -0.000113431 23 1 0.000003836 0.000030219 -0.000146537 ------------------------------------------------------------------- Cartesian Forces: Max 0.001157913 RMS 0.000312935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 38 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.79756 # OF POINTS ALONG THE PATH = 38 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.463895 0.554867 -0.102379 2 6 0 0.116169 -0.883320 -0.209397 3 6 0 0.034658 1.158894 1.241245 4 1 0 0.359371 2.197787 1.258357 5 1 0 -1.047435 1.135297 1.350998 6 1 0 0.487326 0.659659 2.094617 7 6 0 -0.094299 1.387914 -1.260254 8 1 0 0.177023 0.973692 -2.227987 9 1 0 -1.179219 1.447874 -1.195091 10 1 0 0.314972 2.394292 -1.192867 11 6 0 2.035455 0.493795 -0.188745 12 1 0 2.435196 1.324654 0.389068 13 1 0 2.455136 -0.424860 0.222148 14 1 0 2.350408 0.579265 -1.225768 15 6 0 0.092264 -1.806776 0.935894 16 1 0 -0.958618 -1.891741 1.230854 17 1 0 0.452478 -2.795957 0.657732 18 1 0 0.651143 -1.423161 1.781365 19 8 0 -2.645532 -0.635592 -0.068221 20 1 0 -3.260754 0.019873 0.275521 21 1 0 -2.968197 -0.833649 -0.953449 22 8 0 -0.071952 -1.334369 -1.390669 23 1 0 -0.199487 -2.298438 -1.422971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483492 0.000000 3 C 1.534411 2.506321 0.000000 4 H 2.135817 3.421501 1.088591 0.000000 5 H 2.175620 2.804215 1.087901 1.765381 0.000000 6 H 2.199618 2.797681 1.087377 1.755431 1.770506 7 C 1.531739 2.511395 2.515269 2.684234 2.791223 8 H 2.185388 2.743521 3.477087 3.699494 3.786100 9 H 2.165942 2.843254 2.737287 2.991494 2.568588 10 H 2.143555 3.427751 2.744027 2.459489 3.148408 11 C 1.575115 2.362314 2.547629 2.794092 3.505217 12 H 2.172584 3.257483 2.552697 2.413933 3.617995 13 H 2.242816 2.422226 3.066847 3.513437 3.997049 14 H 2.195798 2.857270 3.432903 3.571375 4.300493 15 C 2.606429 1.471405 2.981905 4.026394 3.182297 16 H 3.128409 2.060680 3.208283 4.296753 3.030723 17 H 3.435974 2.126780 4.019442 5.030596 4.264401 18 H 2.737909 2.130905 2.709021 3.670141 3.100982 19 O 3.329699 2.776382 3.481135 4.337890 2.775634 20 H 3.781804 3.529096 3.617973 4.337578 2.701777 21 H 3.798888 3.173231 4.219484 5.015416 3.588391 22 O 2.348624 1.278374 3.626940 4.436159 3.816747 23 H 3.213314 1.890756 4.371043 5.264777 4.494937 6 7 8 9 10 6 H 0.000000 7 C 3.481925 0.000000 8 H 4.345091 1.087061 0.000000 9 H 3.771052 1.088528 1.769496 0.000000 10 H 3.721049 1.088503 1.763124 1.768705 0.000000 11 C 2.763685 2.546258 2.800461 3.501018 2.753219 12 H 2.673072 3.020366 3.474406 3.948258 2.853418 13 H 2.924825 3.461688 3.626142 4.327151 3.811848 14 H 3.808214 2.575208 2.425617 3.635064 2.727344 15 C 2.753546 3.881226 4.212877 4.092739 4.714890 16 H 3.057202 4.208183 4.632923 4.133631 5.085915 17 H 3.742611 4.634912 4.755366 4.909734 5.512015 18 H 2.112606 4.208239 4.695168 4.522428 4.850981 19 O 4.021236 3.467609 3.901436 2.785811 4.382876 20 H 4.215037 3.775789 4.358399 2.921417 4.536501 21 H 4.843688 3.645376 3.844911 2.909327 4.610436 22 O 4.054153 2.725497 2.467841 3.000861 3.753897 23 H 4.647093 3.691440 3.390670 3.879002 4.726449 11 12 13 14 15 11 C 0.000000 12 H 1.088112 0.000000 13 H 1.090363 1.757572 0.000000 14 H 1.087161 1.780587 1.765133 0.000000 15 C 3.214565 3.948949 2.828832 3.932581 0.000000 16 H 4.082954 4.750976 3.850057 4.805259 1.094793 17 H 3.747640 4.580697 3.134082 4.306023 1.088857 18 H 3.077722 3.559751 2.584986 3.992501 1.083663 19 O 4.816812 5.464931 5.113271 5.270219 3.142522 20 H 5.337600 5.844587 5.733414 5.835403 3.874980 21 H 5.232916 5.971371 5.564321 5.509813 3.725991 22 O 3.037757 4.064930 3.132819 3.091443 2.379712 23 H 3.783496 4.832373 3.641940 3.849939 2.427158 16 17 18 19 20 16 H 0.000000 17 H 1.771233 0.000000 18 H 1.764641 1.785101 0.000000 19 O 2.472082 3.846018 3.861256 0.000000 20 H 3.141141 4.675797 4.433154 0.962440 0.000000 21 H 3.151055 4.259996 4.574532 0.962791 1.524617 22 O 2.822981 2.570449 3.254619 2.976654 3.844297 23 H 2.790067 2.236495 3.428913 3.253236 4.198905 21 22 23 21 H 0.000000 22 O 2.971551 0.000000 23 H 3.167303 0.973004 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1040326 1.5081178 1.3700594 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8169795433 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7825728610 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.98D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000760 -0.000657 -0.000837 Rot= 1.000000 -0.000214 0.000127 -0.000060 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7310163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1560. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1387 829. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1560. Iteration 1 A^-1*A deviation from orthogonality is 1.11D-15 for 1503 847. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.146946211 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.31129313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26390 -19.15004 -10.36166 -10.23896 -10.21798 Alpha occ. eigenvalues -- -10.19903 -10.18534 -10.18103 -1.18665 -1.03497 Alpha occ. eigenvalues -- -0.88278 -0.80425 -0.73369 -0.72122 -0.70644 Alpha occ. eigenvalues -- -0.62261 -0.56527 -0.55435 -0.52705 -0.52515 Alpha occ. eigenvalues -- -0.47335 -0.46552 -0.44797 -0.44186 -0.43886 Alpha occ. eigenvalues -- -0.41898 -0.41423 -0.40728 -0.39278 -0.38272 Alpha occ. eigenvalues -- -0.36719 -0.36535 -0.34041 Alpha virt. eigenvalues -- -0.11228 -0.00659 0.02334 0.03834 0.05773 Alpha virt. eigenvalues -- 0.06959 0.07239 0.08058 0.08735 0.09584 Alpha virt. eigenvalues -- 0.10202 0.10865 0.11139 0.12261 0.13462 Alpha virt. eigenvalues -- 0.13867 0.14568 0.15179 0.16783 0.17184 Alpha virt. eigenvalues -- 0.18728 0.19110 0.21442 0.22048 0.23268 Alpha virt. eigenvalues -- 0.24811 0.25322 0.26949 0.27502 0.28533 Alpha virt. eigenvalues -- 0.30325 0.30998 0.31913 0.33261 0.35883 Alpha virt. eigenvalues -- 0.36561 0.37510 0.37963 0.38388 0.38848 Alpha virt. eigenvalues -- 0.39246 0.39732 0.40631 0.41553 0.42493 Alpha virt. eigenvalues -- 0.43307 0.44445 0.44616 0.44711 0.45372 Alpha virt. eigenvalues -- 0.46220 0.46742 0.47664 0.49251 0.49611 Alpha virt. eigenvalues -- 0.50484 0.51019 0.52876 0.53793 0.53952 Alpha virt. eigenvalues -- 0.54439 0.56614 0.58717 0.59297 0.60130 Alpha virt. eigenvalues -- 0.62387 0.62990 0.66330 0.68885 0.70435 Alpha virt. eigenvalues -- 0.74222 0.74954 0.75993 0.76917 0.79343 Alpha virt. eigenvalues -- 0.79931 0.80908 0.81894 0.82580 0.83868 Alpha virt. eigenvalues -- 0.84435 0.86602 0.88499 0.89432 0.90103 Alpha virt. eigenvalues -- 0.91134 0.93027 0.93688 0.95210 0.96142 Alpha virt. eigenvalues -- 0.97255 0.97936 0.99203 1.00918 1.02297 Alpha virt. eigenvalues -- 1.04072 1.05191 1.06731 1.07506 1.08495 Alpha virt. eigenvalues -- 1.08851 1.11021 1.13111 1.13915 1.14703 Alpha virt. eigenvalues -- 1.16995 1.17285 1.18376 1.19207 1.21116 Alpha virt. eigenvalues -- 1.21801 1.22835 1.23619 1.25246 1.26538 Alpha virt. eigenvalues -- 1.28307 1.29733 1.30242 1.31751 1.32323 Alpha virt. eigenvalues -- 1.34080 1.35280 1.37789 1.38742 1.40096 Alpha virt. eigenvalues -- 1.41381 1.43064 1.43329 1.45654 1.46154 Alpha virt. eigenvalues -- 1.47612 1.48851 1.49465 1.50378 1.52646 Alpha virt. eigenvalues -- 1.53888 1.54572 1.55868 1.56153 1.57066 Alpha virt. eigenvalues -- 1.58992 1.60675 1.61432 1.61805 1.64646 Alpha virt. eigenvalues -- 1.66906 1.68318 1.69807 1.72049 1.74841 Alpha virt. eigenvalues -- 1.76532 1.78775 1.79296 1.83689 1.86901 Alpha virt. eigenvalues -- 1.87815 1.89527 1.91915 1.93174 1.95514 Alpha virt. eigenvalues -- 1.96410 2.00097 2.01962 2.03455 2.06721 Alpha virt. eigenvalues -- 2.08132 2.14063 2.14883 2.19233 2.20164 Alpha virt. eigenvalues -- 2.21846 2.24783 2.27619 2.30288 2.35501 Alpha virt. eigenvalues -- 2.37482 2.42341 2.44712 2.47865 2.47972 Alpha virt. eigenvalues -- 2.48859 2.50491 2.51587 2.55030 2.56100 Alpha virt. eigenvalues -- 2.57659 2.59258 2.59781 2.61832 2.63889 Alpha virt. eigenvalues -- 2.66663 2.68391 2.69042 2.72475 2.73541 Alpha virt. eigenvalues -- 2.74371 2.75914 2.77578 2.78429 2.79842 Alpha virt. eigenvalues -- 2.81057 2.82267 2.83888 2.84689 2.86083 Alpha virt. eigenvalues -- 2.89111 2.89514 2.90514 2.91815 2.93187 Alpha virt. eigenvalues -- 2.94846 2.95712 2.97055 2.97736 3.00708 Alpha virt. eigenvalues -- 3.01618 3.02574 3.03967 3.05777 3.07259 Alpha virt. eigenvalues -- 3.07861 3.09346 3.10636 3.11294 3.13260 Alpha virt. eigenvalues -- 3.16008 3.16231 3.18667 3.19578 3.20053 Alpha virt. eigenvalues -- 3.20914 3.22123 3.24096 3.25463 3.26138 Alpha virt. eigenvalues -- 3.26724 3.28796 3.29344 3.30195 3.31312 Alpha virt. eigenvalues -- 3.32404 3.34097 3.34732 3.35738 3.36902 Alpha virt. eigenvalues -- 3.37571 3.38238 3.40040 3.41402 3.42706 Alpha virt. eigenvalues -- 3.44450 3.45722 3.47103 3.47292 3.49805 Alpha virt. eigenvalues -- 3.50465 3.51817 3.52161 3.53619 3.54352 Alpha virt. eigenvalues -- 3.56156 3.56762 3.58329 3.60041 3.60567 Alpha virt. eigenvalues -- 3.63245 3.64194 3.66061 3.66732 3.67589 Alpha virt. eigenvalues -- 3.69675 3.70966 3.71229 3.72179 3.74823 Alpha virt. eigenvalues -- 3.75880 3.77194 3.78061 3.79857 3.82809 Alpha virt. eigenvalues -- 3.83769 3.86616 3.87705 3.90294 3.90634 Alpha virt. eigenvalues -- 3.91223 3.93104 3.94626 3.96018 3.96311 Alpha virt. eigenvalues -- 3.98083 3.98295 4.00277 4.01243 4.04125 Alpha virt. eigenvalues -- 4.04872 4.05611 4.07359 4.08639 4.09200 Alpha virt. eigenvalues -- 4.09489 4.10487 4.11118 4.11835 4.13302 Alpha virt. eigenvalues -- 4.14375 4.15023 4.16141 4.16518 4.16988 Alpha virt. eigenvalues -- 4.18114 4.18527 4.19587 4.21469 4.23093 Alpha virt. eigenvalues -- 4.23999 4.25498 4.26578 4.29550 4.32292 Alpha virt. eigenvalues -- 4.33836 4.35898 4.37450 4.38048 4.40992 Alpha virt. eigenvalues -- 4.43714 4.46834 4.48400 4.51081 4.52836 Alpha virt. eigenvalues -- 4.53703 4.55063 4.57368 4.58352 4.62378 Alpha virt. eigenvalues -- 4.63891 4.64499 4.65688 4.66949 4.67947 Alpha virt. eigenvalues -- 4.69388 4.70589 4.71849 4.73199 4.73697 Alpha virt. eigenvalues -- 4.75102 4.77180 4.80548 4.80817 4.81708 Alpha virt. eigenvalues -- 4.83941 4.86437 4.88507 4.94055 4.98170 Alpha virt. eigenvalues -- 5.01514 5.06677 5.10083 5.12169 5.13667 Alpha virt. eigenvalues -- 5.16393 5.17429 5.19659 5.20651 5.22420 Alpha virt. eigenvalues -- 5.23075 5.23601 5.24360 5.28736 5.30713 Alpha virt. eigenvalues -- 5.32618 5.33618 5.35091 5.36766 5.38030 Alpha virt. eigenvalues -- 5.38521 5.40496 5.41544 5.42470 5.45476 Alpha virt. eigenvalues -- 5.47241 5.49160 5.49489 5.54170 5.56683 Alpha virt. eigenvalues -- 5.58721 5.60902 5.63255 5.64518 5.65222 Alpha virt. eigenvalues -- 5.68227 5.70000 5.70625 5.74157 5.75803 Alpha virt. eigenvalues -- 5.91638 5.97841 6.10619 6.11999 6.37768 Alpha virt. eigenvalues -- 6.39894 6.41516 6.52314 6.53259 6.54821 Alpha virt. eigenvalues -- 6.61451 6.71431 6.74983 6.77787 6.81210 Alpha virt. eigenvalues -- 6.87683 7.02174 7.36075 7.37175 7.39089 Alpha virt. eigenvalues -- 7.44612 7.66126 22.84137 23.07740 23.54801 Alpha virt. eigenvalues -- 23.64616 23.67891 23.80468 43.72187 44.07876 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960504 0.268602 0.309171 -0.036651 -0.042143 -0.015459 2 C 0.268602 4.893106 -0.022114 0.010353 -0.002093 -0.015515 3 C 0.309171 -0.022114 4.901492 0.411096 0.418947 0.406145 4 H -0.036651 0.010353 0.411096 0.564870 -0.019403 -0.021626 5 H -0.042143 -0.002093 0.418947 -0.019403 0.544909 -0.018009 6 H -0.015459 -0.015515 0.406145 -0.021626 -0.018009 0.555979 7 C 0.320814 -0.050302 -0.053870 -0.009934 -0.006693 0.008776 8 H -0.007559 -0.021481 0.008128 0.000046 -0.000103 -0.000380 9 H -0.045014 -0.004550 -0.006924 -0.000312 0.003063 0.000036 10 H -0.043939 0.013395 -0.008738 0.002851 0.000367 0.000090 11 C 0.280973 0.004084 -0.035242 -0.008335 0.006803 -0.006085 12 H -0.037689 0.004798 -0.009535 0.003452 0.000264 -0.000836 13 H -0.033961 0.001838 -0.002637 0.000139 -0.000295 0.001709 14 H -0.028490 -0.005250 0.007533 0.000078 -0.000344 -0.000146 15 C -0.040169 0.305538 -0.017625 0.000046 -0.001657 0.000950 16 H -0.001200 -0.017039 0.000763 0.000082 -0.000302 -0.000852 17 H 0.003897 -0.025762 0.000875 0.000001 -0.000067 0.000189 18 H 0.014972 -0.043863 -0.008719 0.000314 0.000014 -0.000501 19 O -0.009750 0.027702 -0.008681 0.000172 0.008447 0.000168 20 H 0.000974 -0.002474 0.000161 -0.000032 -0.000697 0.000004 21 H -0.000616 -0.002643 0.000593 -0.000023 -0.000413 -0.000011 22 O -0.071643 0.421926 0.002244 -0.000164 0.000166 -0.000066 23 H 0.011804 -0.035063 -0.000592 0.000032 -0.000021 -0.000012 7 8 9 10 11 12 1 C 0.320814 -0.007559 -0.045014 -0.043939 0.280973 -0.037689 2 C -0.050302 -0.021481 -0.004550 0.013395 0.004084 0.004798 3 C -0.053870 0.008128 -0.006924 -0.008738 -0.035242 -0.009535 4 H -0.009934 0.000046 -0.000312 0.002851 -0.008335 0.003452 5 H -0.006693 -0.000103 0.003063 0.000367 0.006803 0.000264 6 H 0.008776 -0.000380 0.000036 0.000090 -0.006085 -0.000836 7 C 4.915223 0.401253 0.408644 0.415070 -0.035821 -0.002466 8 H 0.401253 0.556098 -0.020267 -0.019847 -0.007573 0.000151 9 H 0.408644 -0.020267 0.558436 -0.016402 0.006189 -0.000282 10 H 0.415070 -0.019847 -0.016402 0.554670 -0.005484 0.001244 11 C -0.035821 -0.007573 0.006189 -0.005484 4.883922 0.409941 12 H -0.002466 0.000151 -0.000282 0.001244 0.409941 0.554829 13 H 0.007213 0.000043 -0.000341 0.000073 0.400380 -0.016656 14 H -0.011892 0.003168 0.000183 -0.000465 0.415817 -0.020029 15 C 0.002955 -0.000921 0.002895 -0.000011 -0.005808 -0.000475 16 H 0.000052 -0.000006 -0.000361 -0.000028 0.001368 -0.000011 17 H -0.000435 -0.000000 -0.000022 0.000017 -0.001356 0.000078 18 H 0.000694 -0.000026 -0.000093 -0.000047 -0.002290 0.000051 19 O -0.010789 -0.000349 0.019486 0.000480 -0.000236 -0.000001 20 H -0.000771 -0.000007 0.000615 0.000009 0.000007 -0.000001 21 H -0.000444 0.000034 0.000463 0.000009 0.000005 -0.000001 22 O -0.001113 0.007095 0.000133 0.000126 -0.000302 0.000102 23 H -0.000490 -0.000254 -0.000190 0.000011 -0.000599 0.000054 13 14 15 16 17 18 1 C -0.033961 -0.028490 -0.040169 -0.001200 0.003897 0.014972 2 C 0.001838 -0.005250 0.305538 -0.017039 -0.025762 -0.043863 3 C -0.002637 0.007533 -0.017625 0.000763 0.000875 -0.008719 4 H 0.000139 0.000078 0.000046 0.000082 0.000001 0.000314 5 H -0.000295 -0.000344 -0.001657 -0.000302 -0.000067 0.000014 6 H 0.001709 -0.000146 0.000950 -0.000852 0.000189 -0.000501 7 C 0.007213 -0.011892 0.002955 0.000052 -0.000435 0.000694 8 H 0.000043 0.003168 -0.000921 -0.000006 -0.000000 -0.000026 9 H -0.000341 0.000183 0.002895 -0.000361 -0.000022 -0.000093 10 H 0.000073 -0.000465 -0.000011 -0.000028 0.000017 -0.000047 11 C 0.400380 0.415817 -0.005808 0.001368 -0.001356 -0.002290 12 H -0.016656 -0.020029 -0.000475 -0.000011 0.000078 0.000051 13 H 0.544531 -0.017282 -0.002843 0.000170 -0.000800 0.000292 14 H -0.017282 0.534679 0.000555 -0.000032 0.000103 -0.000078 15 C -0.002843 0.000555 4.866087 0.367289 0.403520 0.412329 16 H 0.000170 -0.000032 0.367289 0.491231 -0.009194 -0.009543 17 H -0.000800 0.000103 0.403520 -0.009194 0.514096 -0.016911 18 H 0.000292 -0.000078 0.412329 -0.009543 -0.016911 0.525189 19 O 0.000005 -0.000013 -0.024121 0.021436 0.000335 0.000442 20 H -0.000000 0.000001 0.001671 -0.001186 -0.000020 -0.000017 21 H 0.000000 0.000001 0.002088 -0.001488 -0.000057 -0.000025 22 O 0.000016 0.001578 -0.047217 -0.001909 -0.004067 0.003229 23 H -0.000048 -0.000102 -0.008496 0.000537 0.004936 0.000518 19 20 21 22 23 1 C -0.009750 0.000974 -0.000616 -0.071643 0.011804 2 C 0.027702 -0.002474 -0.002643 0.421926 -0.035063 3 C -0.008681 0.000161 0.000593 0.002244 -0.000592 4 H 0.000172 -0.000032 -0.000023 -0.000164 0.000032 5 H 0.008447 -0.000697 -0.000413 0.000166 -0.000021 6 H 0.000168 0.000004 -0.000011 -0.000066 -0.000012 7 C -0.010789 -0.000771 -0.000444 -0.001113 -0.000490 8 H -0.000349 -0.000007 0.000034 0.007095 -0.000254 9 H 0.019486 0.000615 0.000463 0.000133 -0.000190 10 H 0.000480 0.000009 0.000009 0.000126 0.000011 11 C -0.000236 0.000007 0.000005 -0.000302 -0.000599 12 H -0.000001 -0.000001 -0.000001 0.000102 0.000054 13 H 0.000005 -0.000000 0.000000 0.000016 -0.000048 14 H -0.000013 0.000001 0.000001 0.001578 -0.000102 15 C -0.024121 0.001671 0.002088 -0.047217 -0.008496 16 H 0.021436 -0.001186 -0.001488 -0.001909 0.000537 17 H 0.000335 -0.000020 -0.000057 -0.004067 0.004936 18 H 0.000442 -0.000017 -0.000025 0.003229 0.000518 19 O 7.775866 0.314229 0.310660 -0.007696 0.000291 20 H 0.314229 0.470915 -0.012174 0.000433 0.000009 21 H 0.310660 -0.012174 0.466379 0.002205 -0.000208 22 O -0.007696 0.000433 0.002205 7.510508 0.322494 23 H 0.000291 0.000009 -0.000208 0.322494 0.435961 Mulliken charges: 1 1 C 0.242572 2 C 0.296807 3 C -0.292470 4 H 0.102948 5 H 0.109258 6 H 0.105451 7 C -0.295676 8 H 0.102756 9 H 0.094614 10 H 0.106551 11 C -0.300357 12 H 0.113020 13 H 0.118457 14 H 0.120426 15 C -0.216579 16 H 0.160224 17 H 0.130644 18 H 0.124070 19 O -0.418083 20 H 0.228353 21 H 0.235665 22 O -0.138078 23 H 0.269427 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242572 2 C 0.296807 3 C 0.025186 7 C 0.008246 11 C 0.051545 15 C 0.198360 19 O 0.045935 22 O 0.131349 Electronic spatial extent (au): = 1123.2197 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3500 Y= -4.2602 Z= -0.9964 Tot= 4.5787 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0542 YY= -33.8271 ZZ= -43.8344 XY= -0.0844 XZ= 3.1922 YZ= 3.7920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5177 YY= 3.7448 ZZ= -6.2625 XY= -0.0844 XZ= 3.1922 YZ= 3.7920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.4993 YYY= -21.0445 ZZZ= 11.7750 XYY= 2.4945 XXY= 7.9888 XXZ= -3.3119 XZZ= -3.8379 YZZ= -6.2170 YYZ= -5.2208 XYZ= -6.1285 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.2009 YYYY= -398.8539 ZZZZ= -324.7338 XXXY= -60.7198 XXXZ= 19.3255 YYYX= -47.1986 YYYZ= 40.6050 ZZZX= 2.6818 ZZZY= 17.8259 XXYY= -175.1791 XXZZ= -130.8364 YYZZ= -114.6438 XXYZ= 17.8371 YYXZ= 7.6616 ZZXY= -10.0488 N-N= 4.347825728610D+02 E-N=-1.762445085004D+03 KE= 3.860970344655D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.709 5.032 115.230 1.490 3.155 114.768 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15631 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000057591 -0.000040389 0.000002277 2 6 0.000057804 -0.000052812 -0.000089933 3 6 -0.000003062 -0.000149349 0.000031348 4 1 -0.000243935 -0.000100494 0.000034844 5 1 0.000033195 -0.000415345 0.000097086 6 1 0.000171616 -0.000081185 -0.000026165 7 6 0.000063988 -0.000006714 0.000003148 8 1 0.000154580 0.000074651 0.000001717 9 1 0.000060619 -0.000096786 -0.000056686 10 1 -0.000017850 0.000018978 0.000093285 11 6 0.000375596 0.000110592 0.000105263 12 1 -0.000303883 0.000595003 -0.001177296 13 1 0.000025956 0.001061610 0.001031632 14 1 0.000011642 -0.001050393 0.000293905 15 6 -0.000080729 -0.000077336 -0.000083862 16 1 -0.000004623 0.000356993 0.000063480 17 1 -0.000491004 -0.000135241 -0.000128686 18 1 0.000178828 -0.000237607 -0.000201483 19 8 -0.000074473 0.000011917 -0.000069381 20 1 0.000183142 -0.000074924 0.000272503 21 1 -0.000261637 0.000252387 0.000056527 22 8 0.000089574 0.000007080 -0.000108843 23 1 0.000017064 0.000029365 -0.000144679 ------------------------------------------------------------------- Cartesian Forces: Max 0.001177296 RMS 0.000309936 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 39 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.89742 # OF POINTS ALONG THE PATH = 39 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.465297 0.553981 -0.102633 2 6 0 0.117476 -0.884257 -0.211245 3 6 0 0.034725 1.155398 1.241818 4 1 0 0.354180 2.195896 1.259064 5 1 0 -1.047058 1.126294 1.353117 6 1 0 0.491128 0.657847 2.094221 7 6 0 -0.092846 1.387739 -1.260084 8 1 0 0.180434 0.975242 -2.228016 9 1 0 -1.177951 1.445739 -1.196322 10 1 0 0.314631 2.394718 -1.190853 11 6 0 2.036147 0.496493 -0.187742 12 1 0 2.431402 1.344164 0.368552 13 1 0 2.458428 -0.409492 0.247694 14 1 0 2.352055 0.557240 -1.226304 15 6 0 0.090835 -1.807739 0.933748 16 1 0 -0.959682 -1.884040 1.232521 17 1 0 0.442115 -2.799805 0.654706 18 1 0 0.655425 -1.428101 1.777331 19 8 0 -2.645932 -0.635797 -0.069007 20 1 0 -3.257710 0.019077 0.281908 21 1 0 -2.974154 -0.828441 -0.953381 22 8 0 -0.069883 -1.334167 -1.392952 23 1 0 -0.199063 -2.297989 -1.426142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483680 0.000000 3 C 1.534485 2.505681 0.000000 4 H 2.135989 3.421284 1.088570 0.000000 5 H 2.175768 2.801015 1.087883 1.765322 0.000000 6 H 2.199459 2.798727 1.087405 1.755516 1.770506 7 C 1.531786 2.511228 2.515904 2.683106 2.794225 8 H 2.185374 2.743914 3.477561 3.698636 3.788676 9 H 2.166022 2.842076 2.738505 2.989830 2.572706 10 H 2.143649 3.427854 2.744476 2.458290 3.151964 11 C 1.574205 2.363963 2.546269 2.794680 3.503862 12 H 2.170709 3.264396 2.557789 2.415225 3.621674 13 H 2.241335 2.432300 3.051474 3.498396 3.983595 14 H 2.196020 2.846331 3.437941 3.585213 4.304789 15 C 2.606153 1.471237 2.979637 4.025454 3.174779 16 H 3.123643 2.060168 3.197986 4.286352 3.014015 17 H 3.438312 2.127107 4.019241 5.032893 4.256720 18 H 2.738442 2.130631 2.710444 3.673242 3.098925 19 O 3.331132 2.778198 3.480311 4.333928 2.771966 20 H 3.780843 3.528611 3.612864 4.328871 2.694513 21 H 3.803247 3.179947 4.219938 5.011920 3.585334 22 O 2.348711 1.278262 3.626415 4.435579 3.814398 23 H 3.213531 1.890716 4.370188 5.264163 4.491000 6 7 8 9 10 6 H 0.000000 7 C 3.482115 0.000000 8 H 4.344997 1.087073 0.000000 9 H 3.772833 1.088523 1.769454 0.000000 10 H 3.720158 1.088502 1.763130 1.768726 0.000000 11 C 2.760520 2.544966 2.799213 3.499819 2.751928 12 H 2.685820 3.004361 3.456172 3.935299 2.831276 13 H 2.901575 3.465896 3.638116 4.330164 3.811676 14 H 3.807762 2.582327 2.427776 3.640230 2.743844 15 C 2.754278 3.880428 4.213047 4.090494 4.714304 16 H 3.050994 4.203453 4.631487 4.127269 5.079801 17 H 3.745659 4.635529 4.757052 4.906686 5.514110 18 H 2.116268 4.208890 4.695155 4.523587 4.851824 19 O 4.024203 3.468661 3.904498 2.785426 4.382635 20 H 4.212634 3.777213 4.362889 2.923342 4.535892 21 H 4.848207 3.647938 3.850895 2.908137 4.610993 22 O 4.055024 2.725243 2.468473 2.999059 3.754101 23 H 4.648255 3.690995 3.391321 3.876408 4.726599 11 12 13 14 15 11 C 0.000000 12 H 1.088226 0.000000 13 H 1.090290 1.758023 0.000000 14 H 1.087244 1.780200 1.765943 0.000000 15 C 3.217369 3.966383 2.833948 3.920723 0.000000 16 H 4.081553 4.761008 3.850669 4.793044 1.094839 17 H 3.757158 4.605609 3.153534 4.296024 1.088787 18 H 3.077656 3.581090 2.574524 3.980195 1.083753 19 O 4.818510 5.467268 5.119179 5.267119 3.141474 20 H 5.336049 5.842034 5.732283 5.833848 3.869742 21 H 5.238776 5.973923 5.579520 5.510273 3.730207 22 O 3.039606 4.066052 3.152634 3.077495 2.379839 23 H 3.786677 4.837928 3.664751 3.834119 2.427646 16 17 18 19 20 16 H 0.000000 17 H 1.771308 0.000000 18 H 1.764446 1.785318 0.000000 19 O 2.468911 3.839626 3.864669 0.000000 20 H 3.131526 4.666238 4.432069 0.962432 0.000000 21 H 3.154450 4.259474 4.581509 0.962787 1.524674 22 O 2.826165 2.569658 3.253550 2.979359 3.846904 23 H 2.796137 2.234470 3.427695 3.254514 4.200185 21 22 23 21 H 0.000000 22 O 2.980566 0.000000 23 H 3.175564 0.973007 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1047029 1.5070935 1.3699171 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8036158101 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7692070408 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.00D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000744 -0.000614 -0.000808 Rot= 1.000000 -0.000215 0.000118 -0.000046 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7366467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1564. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1565 798. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1564. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 1546 755. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.147188855 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.30233563D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.34D-01 1.71D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.47D-02 3.39D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.15D-04 2.27D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.71D-07 1.07D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.48D-09 4.20D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.67D-12 1.39D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.53D-15 4.17D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26402 -19.15003 -10.36165 -10.23890 -10.21800 Alpha occ. eigenvalues -- -10.19890 -10.18535 -10.18103 -1.18675 -1.03496 Alpha occ. eigenvalues -- -0.88281 -0.80432 -0.73374 -0.72112 -0.70646 Alpha occ. eigenvalues -- -0.62260 -0.56532 -0.55431 -0.52710 -0.52520 Alpha occ. eigenvalues -- -0.47335 -0.46543 -0.44818 -0.44178 -0.43892 Alpha occ. eigenvalues -- -0.41884 -0.41418 -0.40727 -0.39288 -0.38279 Alpha occ. eigenvalues -- -0.36719 -0.36539 -0.34041 Alpha virt. eigenvalues -- -0.11243 -0.00658 0.02329 0.03827 0.05780 Alpha virt. eigenvalues -- 0.06995 0.07228 0.08040 0.08722 0.09586 Alpha virt. eigenvalues -- 0.10208 0.10902 0.11220 0.12250 0.13488 Alpha virt. eigenvalues -- 0.13896 0.14587 0.15198 0.16783 0.17170 Alpha virt. eigenvalues -- 0.18742 0.18998 0.21360 0.22051 0.23307 Alpha virt. eigenvalues -- 0.24811 0.25303 0.26914 0.27480 0.28573 Alpha virt. eigenvalues -- 0.30319 0.30966 0.31971 0.33237 0.35908 Alpha virt. eigenvalues -- 0.36622 0.37480 0.37939 0.38388 0.38836 Alpha virt. eigenvalues -- 0.39252 0.39759 0.40568 0.41598 0.42529 Alpha virt. eigenvalues -- 0.43303 0.44488 0.44616 0.44732 0.45361 Alpha virt. eigenvalues -- 0.46189 0.46746 0.47676 0.49219 0.49607 Alpha virt. eigenvalues -- 0.50473 0.51027 0.52946 0.53758 0.53979 Alpha virt. eigenvalues -- 0.54515 0.56596 0.58817 0.59271 0.60164 Alpha virt. eigenvalues -- 0.62339 0.63101 0.66362 0.68859 0.70431 Alpha virt. eigenvalues -- 0.74225 0.74905 0.75873 0.76826 0.79283 Alpha virt. eigenvalues -- 0.79875 0.80913 0.82019 0.82571 0.83870 Alpha virt. eigenvalues -- 0.84392 0.86554 0.88435 0.89434 0.90134 Alpha virt. eigenvalues -- 0.91150 0.92965 0.93777 0.95161 0.96069 Alpha virt. eigenvalues -- 0.97193 0.97934 0.99258 1.00880 1.02197 Alpha virt. eigenvalues -- 1.04123 1.05251 1.06734 1.07436 1.08572 Alpha virt. eigenvalues -- 1.08973 1.11097 1.13183 1.13729 1.14687 Alpha virt. eigenvalues -- 1.16828 1.17203 1.18438 1.19121 1.20889 Alpha virt. eigenvalues -- 1.21842 1.22792 1.23631 1.25342 1.26685 Alpha virt. eigenvalues -- 1.28401 1.29748 1.30153 1.31906 1.32286 Alpha virt. eigenvalues -- 1.34187 1.35270 1.37822 1.38652 1.40051 Alpha virt. eigenvalues -- 1.41386 1.43075 1.43363 1.45702 1.46248 Alpha virt. eigenvalues -- 1.47606 1.48933 1.49525 1.50233 1.52585 Alpha virt. eigenvalues -- 1.53862 1.54652 1.55790 1.56204 1.57093 Alpha virt. eigenvalues -- 1.58920 1.60762 1.61373 1.61768 1.64546 Alpha virt. eigenvalues -- 1.67015 1.68469 1.69794 1.72206 1.74923 Alpha virt. eigenvalues -- 1.76597 1.78943 1.79331 1.83901 1.86966 Alpha virt. eigenvalues -- 1.87872 1.89595 1.91879 1.93265 1.95371 Alpha virt. eigenvalues -- 1.96459 2.00070 2.01963 2.03501 2.06663 Alpha virt. eigenvalues -- 2.08262 2.13933 2.14749 2.19190 2.20203 Alpha virt. eigenvalues -- 2.21605 2.24582 2.27728 2.30147 2.35504 Alpha virt. eigenvalues -- 2.37508 2.42299 2.44699 2.47745 2.47841 Alpha virt. eigenvalues -- 2.48698 2.50635 2.51639 2.54918 2.56206 Alpha virt. eigenvalues -- 2.57708 2.59448 2.59802 2.61934 2.63797 Alpha virt. eigenvalues -- 2.66833 2.68397 2.69264 2.72455 2.73589 Alpha virt. eigenvalues -- 2.74500 2.75989 2.77541 2.78446 2.79919 Alpha virt. eigenvalues -- 2.81083 2.82329 2.83768 2.84604 2.85821 Alpha virt. eigenvalues -- 2.88992 2.89381 2.90451 2.91832 2.93127 Alpha virt. eigenvalues -- 2.94893 2.95598 2.97109 2.97894 3.00721 Alpha virt. eigenvalues -- 3.01686 3.02512 3.03933 3.05737 3.07211 Alpha virt. eigenvalues -- 3.07918 3.09422 3.10846 3.11200 3.13181 Alpha virt. eigenvalues -- 3.15851 3.16193 3.18769 3.19638 3.20064 Alpha virt. eigenvalues -- 3.20987 3.22144 3.24042 3.25371 3.26086 Alpha virt. eigenvalues -- 3.26685 3.28727 3.29384 3.30221 3.31269 Alpha virt. eigenvalues -- 3.32134 3.34045 3.34722 3.35774 3.37182 Alpha virt. eigenvalues -- 3.37585 3.38285 3.39868 3.41315 3.42728 Alpha virt. eigenvalues -- 3.44436 3.45754 3.46989 3.47379 3.50047 Alpha virt. eigenvalues -- 3.50517 3.51792 3.52208 3.53574 3.54398 Alpha virt. eigenvalues -- 3.56111 3.56492 3.58302 3.60114 3.60575 Alpha virt. eigenvalues -- 3.63211 3.64318 3.66015 3.66691 3.67596 Alpha virt. eigenvalues -- 3.69627 3.70940 3.71519 3.71995 3.74845 Alpha virt. eigenvalues -- 3.75766 3.77172 3.77902 3.79827 3.82846 Alpha virt. eigenvalues -- 3.83640 3.86598 3.87672 3.90303 3.90720 Alpha virt. eigenvalues -- 3.91322 3.93118 3.94734 3.96058 3.96283 Alpha virt. eigenvalues -- 3.98134 3.98291 4.00278 4.01075 4.04040 Alpha virt. eigenvalues -- 4.04906 4.05730 4.07605 4.08618 4.09307 Alpha virt. eigenvalues -- 4.09522 4.10567 4.11091 4.11910 4.13353 Alpha virt. eigenvalues -- 4.14212 4.14926 4.16254 4.16587 4.17087 Alpha virt. eigenvalues -- 4.18180 4.18546 4.19635 4.21434 4.23088 Alpha virt. eigenvalues -- 4.24147 4.25601 4.26515 4.29567 4.32312 Alpha virt. eigenvalues -- 4.33833 4.36038 4.37323 4.38091 4.40950 Alpha virt. eigenvalues -- 4.43552 4.46843 4.48297 4.50961 4.52803 Alpha virt. eigenvalues -- 4.53913 4.55095 4.57504 4.58402 4.62335 Alpha virt. eigenvalues -- 4.63988 4.64478 4.65598 4.66724 4.67967 Alpha virt. eigenvalues -- 4.69428 4.70466 4.71839 4.73194 4.74002 Alpha virt. eigenvalues -- 4.75110 4.77219 4.80494 4.80697 4.81629 Alpha virt. eigenvalues -- 4.83868 4.86336 4.88436 4.94039 4.98254 Alpha virt. eigenvalues -- 5.01397 5.06608 5.10096 5.12182 5.13753 Alpha virt. eigenvalues -- 5.16479 5.17486 5.19732 5.20582 5.22441 Alpha virt. eigenvalues -- 5.23061 5.23626 5.24385 5.28758 5.30783 Alpha virt. eigenvalues -- 5.32707 5.33634 5.35175 5.36760 5.38001 Alpha virt. eigenvalues -- 5.38545 5.40727 5.41467 5.42400 5.45273 Alpha virt. eigenvalues -- 5.47301 5.49068 5.49676 5.54127 5.56655 Alpha virt. eigenvalues -- 5.58712 5.60942 5.63298 5.64498 5.65260 Alpha virt. eigenvalues -- 5.68352 5.69945 5.70596 5.74206 5.75848 Alpha virt. eigenvalues -- 5.91625 5.97911 6.10643 6.11981 6.37752 Alpha virt. eigenvalues -- 6.39911 6.41518 6.52342 6.53272 6.54792 Alpha virt. eigenvalues -- 6.61482 6.71424 6.74980 6.77731 6.81252 Alpha virt. eigenvalues -- 6.87651 7.02159 7.36054 7.37175 7.39069 Alpha virt. eigenvalues -- 7.44597 7.66104 22.84146 23.07779 23.54905 Alpha virt. eigenvalues -- 23.64551 23.67538 23.80795 43.72189 44.07820 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960621 0.268480 0.308799 -0.036737 -0.042376 -0.015072 2 C 0.268480 4.893082 -0.022157 0.010305 -0.001873 -0.015696 3 C 0.308799 -0.022157 4.901908 0.411199 0.418968 0.405955 4 H -0.036737 0.010305 0.411199 0.564770 -0.019355 -0.021579 5 H -0.042376 -0.001873 0.418968 -0.019355 0.544597 -0.018034 6 H -0.015072 -0.015696 0.405955 -0.021579 -0.018034 0.556176 7 C 0.320913 -0.050163 -0.053644 -0.009856 -0.006665 0.008737 8 H -0.007616 -0.021491 0.008124 0.000048 -0.000104 -0.000379 9 H -0.044740 -0.004668 -0.006905 -0.000317 0.003066 0.000036 10 H -0.043792 0.013368 -0.008786 0.002865 0.000370 0.000094 11 C 0.281835 0.003796 -0.035710 -0.008331 0.006816 -0.006173 12 H -0.037994 0.005086 -0.009350 0.003522 0.000253 -0.000848 13 H -0.033240 0.001462 -0.002998 0.000138 -0.000289 0.001795 14 H -0.028155 -0.005505 0.007618 0.000058 -0.000344 -0.000143 15 C -0.039827 0.305283 -0.017447 0.000032 -0.001694 0.001042 16 H -0.001546 -0.016615 0.000775 0.000085 -0.000320 -0.000880 17 H 0.004015 -0.025861 0.000851 0.000001 -0.000068 0.000192 18 H 0.014949 -0.043986 -0.008665 0.000310 0.000010 -0.000536 19 O -0.009428 0.027348 -0.008754 0.000169 0.008481 0.000175 20 H 0.000987 -0.002463 0.000171 -0.000032 -0.000700 0.000004 21 H -0.000600 -0.002618 0.000597 -0.000023 -0.000412 -0.000011 22 O -0.071512 0.422111 0.002254 -0.000164 0.000169 -0.000068 23 H 0.011770 -0.035006 -0.000594 0.000032 -0.000021 -0.000012 7 8 9 10 11 12 1 C 0.320913 -0.007616 -0.044740 -0.043792 0.281835 -0.037994 2 C -0.050163 -0.021491 -0.004668 0.013368 0.003796 0.005086 3 C -0.053644 0.008124 -0.006905 -0.008786 -0.035710 -0.009350 4 H -0.009856 0.000048 -0.000317 0.002865 -0.008331 0.003522 5 H -0.006665 -0.000104 0.003066 0.000370 0.006816 0.000253 6 H 0.008737 -0.000379 0.000036 0.000094 -0.006173 -0.000848 7 C 4.915195 0.401444 0.408409 0.414942 -0.036558 -0.002863 8 H 0.401444 0.555999 -0.020252 -0.019809 -0.007653 0.000157 9 H 0.408409 -0.020252 0.558198 -0.016394 0.006213 -0.000276 10 H 0.414942 -0.019809 -0.016394 0.554999 -0.005530 0.001313 11 C -0.036558 -0.007653 0.006213 -0.005530 4.885533 0.410110 12 H -0.002863 0.000157 -0.000276 0.001313 0.410110 0.554559 13 H 0.007345 0.000028 -0.000340 0.000071 0.400718 -0.016727 14 H -0.011742 0.003257 0.000168 -0.000469 0.415590 -0.019861 15 C 0.002885 -0.000927 0.002914 -0.000010 -0.006089 -0.000468 16 H 0.000066 -0.000007 -0.000364 -0.000029 0.001398 -0.000011 17 H -0.000437 -0.000000 -0.000022 0.000017 -0.001313 0.000075 18 H 0.000698 -0.000026 -0.000095 -0.000047 -0.002316 0.000057 19 O -0.010966 -0.000339 0.019569 0.000479 -0.000243 -0.000001 20 H -0.000765 -0.000007 0.000604 0.000008 0.000008 -0.000001 21 H -0.000451 0.000033 0.000469 0.000009 0.000005 -0.000001 22 O -0.001064 0.007063 0.000123 0.000126 -0.000528 0.000092 23 H -0.000485 -0.000252 -0.000191 0.000011 -0.000564 0.000054 13 14 15 16 17 18 1 C -0.033240 -0.028155 -0.039827 -0.001546 0.004015 0.014949 2 C 0.001462 -0.005505 0.305283 -0.016615 -0.025861 -0.043986 3 C -0.002998 0.007618 -0.017447 0.000775 0.000851 -0.008665 4 H 0.000138 0.000058 0.000032 0.000085 0.000001 0.000310 5 H -0.000289 -0.000344 -0.001694 -0.000320 -0.000068 0.000010 6 H 0.001795 -0.000143 0.001042 -0.000880 0.000192 -0.000536 7 C 0.007345 -0.011742 0.002885 0.000066 -0.000437 0.000698 8 H 0.000028 0.003257 -0.000927 -0.000007 -0.000000 -0.000026 9 H -0.000340 0.000168 0.002914 -0.000364 -0.000022 -0.000095 10 H 0.000071 -0.000469 -0.000010 -0.000029 0.000017 -0.000047 11 C 0.400718 0.415590 -0.006089 0.001398 -0.001313 -0.002316 12 H -0.016727 -0.019861 -0.000468 -0.000011 0.000075 0.000057 13 H 0.543542 -0.017230 -0.002817 0.000159 -0.000750 0.000321 14 H -0.017230 0.533997 0.000609 -0.000032 0.000101 -0.000083 15 C -0.002817 0.000609 4.865237 0.367047 0.403660 0.412437 16 H 0.000159 -0.000032 0.367047 0.491571 -0.009236 -0.009551 17 H -0.000750 0.000101 0.403660 -0.009236 0.514565 -0.016913 18 H 0.000321 -0.000083 0.412437 -0.009551 -0.016913 0.525015 19 O 0.000005 -0.000013 -0.024127 0.021451 0.000312 0.000463 20 H -0.000000 0.000001 0.001658 -0.001194 -0.000019 -0.000018 21 H -0.000000 0.000001 0.002095 -0.001484 -0.000056 -0.000026 22 O 0.000058 0.001679 -0.047094 -0.001872 -0.004091 0.003212 23 H -0.000045 -0.000118 -0.008605 0.000544 0.004976 0.000518 19 20 21 22 23 1 C -0.009428 0.000987 -0.000600 -0.071512 0.011770 2 C 0.027348 -0.002463 -0.002618 0.422111 -0.035006 3 C -0.008754 0.000171 0.000597 0.002254 -0.000594 4 H 0.000169 -0.000032 -0.000023 -0.000164 0.000032 5 H 0.008481 -0.000700 -0.000412 0.000169 -0.000021 6 H 0.000175 0.000004 -0.000011 -0.000068 -0.000012 7 C -0.010966 -0.000765 -0.000451 -0.001064 -0.000485 8 H -0.000339 -0.000007 0.000033 0.007063 -0.000252 9 H 0.019569 0.000604 0.000469 0.000123 -0.000191 10 H 0.000479 0.000008 0.000009 0.000126 0.000011 11 C -0.000243 0.000008 0.000005 -0.000528 -0.000564 12 H -0.000001 -0.000001 -0.000001 0.000092 0.000054 13 H 0.000005 -0.000000 -0.000000 0.000058 -0.000045 14 H -0.000013 0.000001 0.000001 0.001679 -0.000118 15 C -0.024127 0.001658 0.002095 -0.047094 -0.008605 16 H 0.021451 -0.001194 -0.001484 -0.001872 0.000544 17 H 0.000312 -0.000019 -0.000056 -0.004091 0.004976 18 H 0.000463 -0.000018 -0.000026 0.003212 0.000518 19 O 7.775915 0.314190 0.310829 -0.007602 0.000301 20 H 0.314190 0.470871 -0.012202 0.000430 0.000008 21 H 0.310829 -0.012202 0.466235 0.002153 -0.000208 22 O -0.007602 0.000430 0.002153 7.509552 0.322526 23 H 0.000301 0.000008 -0.000208 0.322526 0.435927 Mulliken charges: 1 1 C 0.240266 2 C 0.297778 3 C -0.292209 4 H 0.102862 5 H 0.109526 6 H 0.105224 7 C -0.294976 8 H 0.102710 9 H 0.094794 10 H 0.106196 11 C -0.301014 12 H 0.113124 13 H 0.118792 14 H 0.120617 15 C -0.215795 16 H 0.160045 17 H 0.130000 18 H 0.124270 19 O -0.418213 20 H 0.228462 21 H 0.235665 22 O -0.137553 23 H 0.269430 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240266 2 C 0.297778 3 C 0.025403 7 C 0.008723 11 C 0.051518 15 C 0.198521 19 O 0.045914 22 O 0.131877 APT charges: 1 1 C 0.197261 2 C 0.054843 3 C -1.005781 4 H 0.425047 5 H 0.276732 6 H 0.339482 7 C -1.037740 8 H 0.353384 9 H 0.255930 10 H 0.441556 11 C -1.099696 12 H 0.421110 13 H 0.318158 14 H 0.415734 15 C -0.964378 16 H 0.341432 17 H 0.533105 18 H 0.324311 19 O -1.109526 20 H 0.585174 21 H 0.563561 22 O -0.358647 23 H 0.728950 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.197261 2 C 0.054843 3 C 0.035479 7 C 0.013129 11 C 0.055306 15 C 0.234470 19 O 0.039208 22 O 0.370303 Electronic spatial extent (au): = 1123.4129 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3628 Y= -4.2559 Z= -0.9890 Tot= 4.5769 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0502 YY= -33.8416 ZZ= -43.8149 XY= -0.0869 XZ= 3.1669 YZ= 3.7987 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5187 YY= 3.7273 ZZ= -6.2460 XY= -0.0869 XZ= 3.1669 YZ= 3.7987 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.6854 YYY= -20.9162 ZZZ= 11.8038 XYY= 2.5122 XXY= 8.0255 XXZ= -3.2146 XZZ= -3.9260 YZZ= -6.2831 YYZ= -5.2100 XYZ= -6.1168 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.3698 YYYY= -398.5047 ZZZZ= -324.8312 XXXY= -60.8295 XXXZ= 19.3337 YYYX= -47.2897 YYYZ= 40.6571 ZZZX= 2.7425 ZZZY= 17.8544 XXYY= -175.4069 XXZZ= -130.6988 YYZZ= -114.6167 XXYZ= 17.7511 YYXZ= 7.6808 ZZXY= -10.2592 N-N= 4.347692070408D+02 E-N=-1.762419179507D+03 KE= 3.860971988410D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.618 5.034 115.224 1.485 3.166 114.857 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052115 -0.000039443 0.000005416 2 6 0.000058256 -0.000042691 -0.000077754 3 6 -0.000002684 -0.000142507 0.000030629 4 1 -0.000229771 -0.000096839 0.000036739 5 1 0.000033266 -0.000393336 0.000094233 6 1 0.000162133 -0.000080485 -0.000022535 7 6 0.000059497 -0.000005329 0.000005844 8 1 0.000145941 0.000075672 0.000003931 9 1 0.000057173 -0.000089773 -0.000050567 10 1 -0.000017439 0.000017535 0.000095238 11 6 0.000376494 0.000106933 0.000097085 12 1 -0.000303907 0.000540119 -0.001184154 13 1 0.000011345 0.001066993 0.000986987 14 1 0.000007906 -0.001041736 0.000325871 15 6 -0.000076770 -0.000081986 -0.000082943 16 1 0.000002045 0.000338478 0.000062457 17 1 -0.000475156 -0.000130137 -0.000129313 18 1 0.000171846 -0.000236118 -0.000199795 19 8 -0.000065260 0.000021838 -0.000063116 20 1 0.000161994 -0.000074056 0.000259984 21 1 -0.000240621 0.000248123 0.000052951 22 8 0.000086202 0.000010205 -0.000104739 23 1 0.000025395 0.000028540 -0.000142448 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184154 RMS 0.000304526 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 40 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 3.99727 # OF POINTS ALONG THE PATH = 40 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466602 0.553112 -0.102791 2 6 0 0.118702 -0.885146 -0.212988 3 6 0 0.034842 1.152059 1.242445 4 1 0 0.349328 2.194040 1.259883 5 1 0 -1.046616 1.117780 1.355183 6 1 0 0.494711 0.656031 2.093903 7 6 0 -0.091477 1.387606 -1.259818 8 1 0 0.183663 0.976858 -2.227972 9 1 0 -1.176749 1.443750 -1.197384 10 1 0 0.314283 2.395144 -1.188729 11 6 0 2.036768 0.498988 -0.186801 12 1 0 2.427485 1.362779 0.347019 13 1 0 2.461463 -0.393280 0.272930 14 1 0 2.353690 0.534620 -1.226023 15 6 0 0.089472 -1.808801 0.931594 16 1 0 -0.960545 -1.876762 1.234125 17 1 0 0.432049 -2.803526 0.651586 18 1 0 0.659555 -1.433129 1.773344 19 8 0 -2.646247 -0.635749 -0.069767 20 1 0 -3.254998 0.018192 0.288007 21 1 0 -2.979620 -0.823243 -0.953291 22 8 0 -0.067904 -1.333861 -1.395163 23 1 0 -0.198458 -2.297461 -1.429293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483834 0.000000 3 C 1.534540 2.505099 0.000000 4 H 2.136183 3.421100 1.088544 0.000000 5 H 2.175860 2.798006 1.087859 1.765242 0.000000 6 H 2.199284 2.799707 1.087431 1.755618 1.770483 7 C 1.531843 2.511061 2.516497 2.682077 2.797021 8 H 2.185408 2.744346 3.478022 3.697852 3.791101 9 H 2.166096 2.840948 2.739672 2.988312 2.576585 10 H 2.143722 3.427918 2.744805 2.457107 3.155186 11 C 1.573343 2.365479 2.544985 2.795272 3.502552 12 H 2.168630 3.270666 2.563382 2.417240 3.625713 13 H 2.239709 2.442658 3.035872 3.482731 3.970036 14 H 2.196155 2.834987 3.442618 3.598732 4.308687 15 C 2.605919 1.471075 2.977635 4.024678 3.167807 16 H 3.119035 2.059663 3.188201 4.276431 2.998223 17 H 3.440538 2.127406 4.019147 5.035130 4.249487 18 H 2.739027 2.130334 2.712070 3.676444 3.097259 19 O 3.332313 2.779866 3.479425 4.330029 2.768423 20 H 3.780101 3.528295 3.608276 4.320882 2.687919 21 H 3.807118 3.186139 4.220197 5.008397 3.582336 22 O 2.348742 1.278165 3.625925 4.435024 3.812194 23 H 3.213670 1.890667 4.369417 5.263584 4.487376 6 7 8 9 10 6 H 0.000000 7 C 3.482278 0.000000 8 H 4.344915 1.087078 0.000000 9 H 3.774500 1.088515 1.769412 0.000000 10 H 3.719240 1.088498 1.763129 1.768729 0.000000 11 C 2.757574 2.543705 2.797988 3.498649 2.750677 12 H 2.699391 2.987928 3.437187 3.922020 2.808901 13 H 2.878387 3.469636 3.649679 4.332792 3.810792 14 H 3.806896 2.589898 2.430740 3.645729 2.760819 15 C 2.755101 3.879696 4.213267 4.088392 4.713753 16 H 3.045002 4.198943 4.630170 4.121260 5.073913 17 H 3.748699 4.636069 4.758661 4.903700 5.516050 18 H 2.120029 4.209592 4.695215 4.524785 4.852708 19 O 4.026883 3.469443 3.907268 2.784828 4.382138 20 H 4.210513 3.778745 4.367330 2.925358 4.535462 21 H 4.852281 3.650093 3.856363 2.906748 4.611209 22 O 4.055834 2.724932 2.469064 2.997295 3.754219 23 H 4.649356 3.690513 3.391912 3.873951 4.726660 11 12 13 14 15 11 C 0.000000 12 H 1.088007 0.000000 13 H 1.089890 1.757950 0.000000 14 H 1.087057 1.779257 1.766203 0.000000 15 C 3.220040 3.983335 2.839697 3.908148 0.000000 16 H 4.080087 4.770779 3.851591 4.780298 1.094843 17 H 3.766247 4.629539 3.173514 4.285014 1.088688 18 H 3.077655 3.602372 2.565034 3.967157 1.083821 19 O 4.819954 5.469057 5.124933 5.263656 3.140531 20 H 5.334734 5.839692 5.731270 5.832355 3.864918 21 H 5.244040 5.975474 5.594093 5.510207 3.734092 22 O 3.041236 4.066206 3.172526 3.063323 2.379944 23 H 3.789479 4.842337 3.687634 3.817783 2.428060 16 17 18 19 20 16 H 0.000000 17 H 1.771316 0.000000 18 H 1.764169 1.785522 0.000000 19 O 2.466138 3.833473 3.867972 0.000000 20 H 3.122580 4.657102 4.431285 0.962402 0.000000 21 H 3.157745 4.258713 4.588039 0.962760 1.524686 22 O 2.829259 2.568861 3.252459 2.981927 3.849503 23 H 2.802063 2.232419 3.426389 3.255959 4.201642 21 22 23 21 H 0.000000 22 O 2.988993 0.000000 23 H 3.183514 0.973003 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1052914 1.5062199 1.3698230 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7978529966 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7634417049 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.03D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000725 -0.000556 -0.000750 Rot= 1.000000 -0.000218 0.000108 -0.000030 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1536. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1518 858. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1536. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 1493 788. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -388.147426706 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29305923D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26413 -19.15002 -10.36165 -10.23886 -10.21803 Alpha occ. eigenvalues -- -10.19869 -10.18536 -10.18104 -1.18684 -1.03497 Alpha occ. eigenvalues -- -0.88284 -0.80440 -0.73379 -0.72109 -0.70649 Alpha occ. eigenvalues -- -0.62261 -0.56538 -0.55427 -0.52715 -0.52527 Alpha occ. eigenvalues -- -0.47338 -0.46535 -0.44839 -0.44171 -0.43899 Alpha occ. eigenvalues -- -0.41872 -0.41414 -0.40727 -0.39300 -0.38289 Alpha occ. eigenvalues -- -0.36720 -0.36543 -0.34040 Alpha virt. eigenvalues -- -0.11258 -0.00657 0.02324 0.03822 0.05785 Alpha virt. eigenvalues -- 0.07022 0.07227 0.08022 0.08711 0.09591 Alpha virt. eigenvalues -- 0.10209 0.10935 0.11318 0.12243 0.13511 Alpha virt. eigenvalues -- 0.13925 0.14607 0.15218 0.16772 0.17160 Alpha virt. eigenvalues -- 0.18747 0.18892 0.21279 0.22051 0.23346 Alpha virt. eigenvalues -- 0.24810 0.25283 0.26877 0.27463 0.28617 Alpha virt. eigenvalues -- 0.30315 0.30938 0.32032 0.33213 0.35932 Alpha virt. eigenvalues -- 0.36681 0.37452 0.37920 0.38387 0.38827 Alpha virt. eigenvalues -- 0.39263 0.39786 0.40505 0.41646 0.42578 Alpha virt. eigenvalues -- 0.43297 0.44516 0.44607 0.44774 0.45354 Alpha virt. eigenvalues -- 0.46159 0.46749 0.47690 0.49188 0.49599 Alpha virt. eigenvalues -- 0.50462 0.51038 0.52978 0.53741 0.54017 Alpha virt. eigenvalues -- 0.54626 0.56583 0.58904 0.59261 0.60209 Alpha virt. eigenvalues -- 0.62297 0.63234 0.66386 0.68830 0.70425 Alpha virt. eigenvalues -- 0.74148 0.74878 0.75735 0.76777 0.79218 Alpha virt. eigenvalues -- 0.79798 0.80921 0.82089 0.82588 0.83876 Alpha virt. eigenvalues -- 0.84413 0.86562 0.88393 0.89429 0.90181 Alpha virt. eigenvalues -- 0.91175 0.92909 0.93864 0.95101 0.96008 Alpha virt. eigenvalues -- 0.97128 0.97931 0.99307 1.00845 1.02094 Alpha virt. eigenvalues -- 1.04165 1.05317 1.06724 1.07355 1.08638 Alpha virt. eigenvalues -- 1.09084 1.11172 1.13222 1.13548 1.14643 Alpha virt. eigenvalues -- 1.16677 1.17120 1.18495 1.19046 1.20689 Alpha virt. eigenvalues -- 1.21902 1.22776 1.23652 1.25443 1.26828 Alpha virt. eigenvalues -- 1.28483 1.29774 1.30061 1.31955 1.32385 Alpha virt. eigenvalues -- 1.34298 1.35207 1.37881 1.38575 1.40011 Alpha virt. eigenvalues -- 1.41400 1.43095 1.43422 1.45748 1.46369 Alpha virt. eigenvalues -- 1.47614 1.49012 1.49595 1.50128 1.52506 Alpha virt. eigenvalues -- 1.53836 1.54742 1.55707 1.56274 1.57124 Alpha virt. eigenvalues -- 1.58858 1.60824 1.61330 1.61719 1.64449 Alpha virt. eigenvalues -- 1.67138 1.68618 1.69781 1.72375 1.75005 Alpha virt. eigenvalues -- 1.76666 1.79109 1.79371 1.84095 1.86972 Alpha virt. eigenvalues -- 1.88000 1.89669 1.91841 1.93383 1.95228 Alpha virt. eigenvalues -- 1.96514 2.00045 2.01970 2.03554 2.06596 Alpha virt. eigenvalues -- 2.08396 2.13800 2.14623 2.19127 2.20247 Alpha virt. eigenvalues -- 2.21345 2.24381 2.27807 2.30046 2.35511 Alpha virt. eigenvalues -- 2.37555 2.42244 2.44691 2.47599 2.47738 Alpha virt. eigenvalues -- 2.48554 2.50752 2.51709 2.54828 2.56321 Alpha virt. eigenvalues -- 2.57744 2.59600 2.59900 2.62048 2.63701 Alpha virt. eigenvalues -- 2.66990 2.68404 2.69486 2.72453 2.73663 Alpha virt. eigenvalues -- 2.74603 2.76064 2.77502 2.78485 2.80012 Alpha virt. eigenvalues -- 2.81118 2.82393 2.83627 2.84537 2.85549 Alpha virt. eigenvalues -- 2.88866 2.89302 2.90391 2.91842 2.93045 Alpha virt. eigenvalues -- 2.94893 2.95526 2.97171 2.98066 3.00746 Alpha virt. eigenvalues -- 3.01753 3.02450 3.03898 3.05693 3.07154 Alpha virt. eigenvalues -- 3.07954 3.09492 3.11068 3.11108 3.13114 Alpha virt. eigenvalues -- 3.15698 3.16161 3.18872 3.19697 3.20091 Alpha virt. eigenvalues -- 3.21055 3.22157 3.24008 3.25291 3.26040 Alpha virt. eigenvalues -- 3.26658 3.28611 3.29448 3.30241 3.31224 Alpha virt. eigenvalues -- 3.31911 3.33975 3.34749 3.35787 3.37443 Alpha virt. eigenvalues -- 3.37616 3.38316 3.39713 3.41225 3.42733 Alpha virt. eigenvalues -- 3.44426 3.45798 3.46887 3.47437 3.50186 Alpha virt. eigenvalues -- 3.50621 3.51814 3.52261 3.53511 3.54526 Alpha virt. eigenvalues -- 3.56077 3.56221 3.58267 3.60187 3.60615 Alpha virt. eigenvalues -- 3.63191 3.64445 3.65956 3.66665 3.67615 Alpha virt. eigenvalues -- 3.69555 3.70843 3.71766 3.72021 3.74874 Alpha virt. eigenvalues -- 3.75641 3.77135 3.77787 3.79804 3.82866 Alpha virt. eigenvalues -- 3.83521 3.86586 3.87644 3.90303 3.90797 Alpha virt. eigenvalues -- 3.91385 3.93198 3.94861 3.96076 3.96288 Alpha virt. eigenvalues -- 3.98165 3.98328 4.00293 4.00938 4.03980 Alpha virt. eigenvalues -- 4.04939 4.05854 4.07831 4.08614 4.09414 Alpha virt. eigenvalues -- 4.09601 4.10613 4.11114 4.11989 4.13418 Alpha virt. eigenvalues -- 4.14063 4.14838 4.16363 4.16635 4.17213 Alpha virt. eigenvalues -- 4.18227 4.18602 4.19710 4.21391 4.23100 Alpha virt. eigenvalues -- 4.24284 4.25736 4.26452 4.29613 4.32331 Alpha virt. eigenvalues -- 4.33830 4.36177 4.37206 4.38115 4.40903 Alpha virt. eigenvalues -- 4.43451 4.46900 4.48277 4.50856 4.52769 Alpha virt. eigenvalues -- 4.54149 4.55138 4.57664 4.58466 4.62279 Alpha virt. eigenvalues -- 4.64105 4.64454 4.65500 4.66543 4.67981 Alpha virt. eigenvalues -- 4.69489 4.70317 4.71844 4.73180 4.74340 Alpha virt. eigenvalues -- 4.75149 4.77268 4.80436 4.80595 4.81564 Alpha virt. eigenvalues -- 4.83798 4.86238 4.88371 4.94024 4.98345 Alpha virt. eigenvalues -- 5.01341 5.06556 5.10119 5.12207 5.13853 Alpha virt. eigenvalues -- 5.16606 5.17569 5.19805 5.20553 5.22494 Alpha virt. eigenvalues -- 5.23093 5.23670 5.24433 5.28781 5.30887 Alpha virt. eigenvalues -- 5.32794 5.33671 5.35282 5.36738 5.37986 Alpha virt. eigenvalues -- 5.38599 5.41050 5.41441 5.42332 5.45096 Alpha virt. eigenvalues -- 5.47381 5.48955 5.49889 5.54099 5.56628 Alpha virt. eigenvalues -- 5.58706 5.60992 5.63343 5.64527 5.65333 Alpha virt. eigenvalues -- 5.68469 5.69901 5.70576 5.74270 5.75885 Alpha virt. eigenvalues -- 5.91608 5.97980 6.10649 6.11974 6.37739 Alpha virt. eigenvalues -- 6.39930 6.41527 6.52369 6.53286 6.54776 Alpha virt. eigenvalues -- 6.61510 6.71419 6.74973 6.77681 6.81293 Alpha virt. eigenvalues -- 6.87626 7.02150 7.36040 7.37185 7.39054 Alpha virt. eigenvalues -- 7.44581 7.66090 22.84169 23.07842 23.55120 Alpha virt. eigenvalues -- 23.64522 23.67213 23.81166 43.72202 44.07769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.960805 0.268320 0.308529 -0.036833 -0.042614 -0.014663 2 C 0.268320 4.893014 -0.022266 0.010262 -0.001662 -0.015877 3 C 0.308529 -0.022266 4.902322 0.411328 0.418995 0.405741 4 H -0.036833 0.010262 0.411328 0.564622 -0.019307 -0.021525 5 H -0.042614 -0.001662 0.418995 -0.019307 0.544296 -0.018069 6 H -0.014663 -0.015877 0.405741 -0.021525 -0.018069 0.556416 7 C 0.321003 -0.050026 -0.053451 -0.009788 -0.006633 0.008700 8 H -0.007649 -0.021517 0.008124 0.000049 -0.000106 -0.000379 9 H -0.044497 -0.004763 -0.006887 -0.000321 0.003068 0.000036 10 H -0.043645 0.013345 -0.008841 0.002879 0.000373 0.000098 11 C 0.282686 0.003480 -0.036198 -0.008312 0.006830 -0.006274 12 H -0.038269 0.005365 -0.009172 0.003582 0.000241 -0.000852 13 H -0.032481 0.001073 -0.003367 0.000136 -0.000283 0.001885 14 H -0.027808 -0.005754 0.007700 0.000039 -0.000345 -0.000140 15 C -0.039535 0.305147 -0.017243 0.000018 -0.001730 0.001133 16 H -0.001879 -0.016225 0.000786 0.000087 -0.000336 -0.000907 17 H 0.004136 -0.025957 0.000826 0.000001 -0.000068 0.000195 18 H 0.014902 -0.044081 -0.008607 0.000305 0.000007 -0.000569 19 O -0.009160 0.027041 -0.008825 0.000166 0.008517 0.000180 20 H 0.001002 -0.002455 0.000181 -0.000032 -0.000704 0.000004 21 H -0.000584 -0.002595 0.000601 -0.000022 -0.000412 -0.000011 22 O -0.071389 0.422272 0.002264 -0.000164 0.000172 -0.000070 23 H 0.011738 -0.034949 -0.000595 0.000032 -0.000020 -0.000012 7 8 9 10 11 12 1 C 0.321003 -0.007649 -0.044497 -0.043645 0.282686 -0.038269 2 C -0.050026 -0.021517 -0.004763 0.013345 0.003480 0.005365 3 C -0.053451 0.008124 -0.006887 -0.008841 -0.036198 -0.009172 4 H -0.009788 0.000049 -0.000321 0.002879 -0.008312 0.003582 5 H -0.006633 -0.000106 0.003068 0.000373 0.006830 0.000241 6 H 0.008700 -0.000379 0.000036 0.000098 -0.006274 -0.000852 7 C 4.915248 0.401625 0.408188 0.414823 -0.037307 -0.003265 8 H 0.401625 0.555846 -0.020234 -0.019768 -0.007722 0.000162 9 H 0.408188 -0.020234 0.557950 -0.016393 0.006238 -0.000270 10 H 0.414823 -0.019768 -0.016393 0.555364 -0.005595 0.001384 11 C -0.037307 -0.007722 0.006238 -0.005595 4.887230 0.410334 12 H -0.003265 0.000162 -0.000270 0.001384 0.410334 0.554157 13 H 0.007470 0.000015 -0.000339 0.000070 0.401111 -0.016790 14 H -0.011579 0.003339 0.000152 -0.000471 0.415360 -0.019681 15 C 0.002815 -0.000934 0.002929 -0.000009 -0.006352 -0.000460 16 H 0.000080 -0.000007 -0.000367 -0.000029 0.001428 -0.000011 17 H -0.000440 -0.000000 -0.000022 0.000017 -0.001274 0.000072 18 H 0.000702 -0.000025 -0.000096 -0.000048 -0.002330 0.000062 19 O -0.011138 -0.000329 0.019655 0.000477 -0.000250 -0.000001 20 H -0.000758 -0.000007 0.000593 0.000008 0.000008 -0.000001 21 H -0.000457 0.000032 0.000475 0.000009 0.000005 -0.000001 22 O -0.001007 0.007030 0.000114 0.000125 -0.000777 0.000083 23 H -0.000480 -0.000250 -0.000192 0.000011 -0.000529 0.000054 13 14 15 16 17 18 1 C -0.032481 -0.027808 -0.039535 -0.001879 0.004136 0.014902 2 C 0.001073 -0.005754 0.305147 -0.016225 -0.025957 -0.044081 3 C -0.003367 0.007700 -0.017243 0.000786 0.000826 -0.008607 4 H 0.000136 0.000039 0.000018 0.000087 0.000001 0.000305 5 H -0.000283 -0.000345 -0.001730 -0.000336 -0.000068 0.000007 6 H 0.001885 -0.000140 0.001133 -0.000907 0.000195 -0.000569 7 C 0.007470 -0.011579 0.002815 0.000080 -0.000440 0.000702 8 H 0.000015 0.003339 -0.000934 -0.000007 -0.000000 -0.000025 9 H -0.000339 0.000152 0.002929 -0.000367 -0.000022 -0.000096 10 H 0.000070 -0.000471 -0.000009 -0.000029 0.000017 -0.000048 11 C 0.401111 0.415360 -0.006352 0.001428 -0.001274 -0.002330 12 H -0.016790 -0.019681 -0.000460 -0.000011 0.000072 0.000062 13 H 0.542381 -0.017151 -0.002787 0.000148 -0.000700 0.000350 14 H -0.017151 0.533179 0.000666 -0.000033 0.000098 -0.000088 15 C -0.002787 0.000666 4.864221 0.366850 0.403799 0.412523 16 H 0.000148 -0.000033 0.366850 0.491902 -0.009283 -0.009558 17 H -0.000700 0.000098 0.403799 -0.009283 0.515031 -0.016909 18 H 0.000350 -0.000088 0.412523 -0.009558 -0.016909 0.524854 19 O 0.000006 -0.000013 -0.024114 0.021453 0.000289 0.000483 20 H -0.000000 0.000001 0.001643 -0.001201 -0.000018 -0.000019 21 H -0.000000 0.000001 0.002099 -0.001479 -0.000054 -0.000027 22 O 0.000097 0.001783 -0.046981 -0.001835 -0.004117 0.003196 23 H -0.000041 -0.000134 -0.008710 0.000550 0.005015 0.000519 19 20 21 22 23 1 C -0.009160 0.001002 -0.000584 -0.071389 0.011738 2 C 0.027041 -0.002455 -0.002595 0.422272 -0.034949 3 C -0.008825 0.000181 0.000601 0.002264 -0.000595 4 H 0.000166 -0.000032 -0.000022 -0.000164 0.000032 5 H 0.008517 -0.000704 -0.000412 0.000172 -0.000020 6 H 0.000180 0.000004 -0.000011 -0.000070 -0.000012 7 C -0.011138 -0.000758 -0.000457 -0.001007 -0.000480 8 H -0.000329 -0.000007 0.000032 0.007030 -0.000250 9 H 0.019655 0.000593 0.000475 0.000114 -0.000192 10 H 0.000477 0.000008 0.000009 0.000125 0.000011 11 C -0.000250 0.000008 0.000005 -0.000777 -0.000529 12 H -0.000001 -0.000001 -0.000001 0.000083 0.000054 13 H 0.000006 -0.000000 -0.000000 0.000097 -0.000041 14 H -0.000013 0.000001 0.000001 0.001783 -0.000134 15 C -0.024114 0.001643 0.002099 -0.046981 -0.008710 16 H 0.021453 -0.001201 -0.001479 -0.001835 0.000550 17 H 0.000289 -0.000018 -0.000054 -0.004117 0.005015 18 H 0.000483 -0.000019 -0.000027 0.003196 0.000519 19 O 7.775905 0.314161 0.310991 -0.007514 0.000310 20 H 0.314161 0.470846 -0.012229 0.000427 0.000008 21 H 0.310991 -0.012229 0.466117 0.002105 -0.000207 22 O -0.007514 0.000427 0.002105 7.508690 0.322555 23 H 0.000310 0.000008 -0.000207 0.322555 0.435899 Mulliken charges: 1 1 C 0.237884 2 C 0.298805 3 C -0.291944 4 H 0.102797 5 H 0.109791 6 H 0.104961 7 C -0.294324 8 H 0.102706 9 H 0.094981 10 H 0.105815 11 C -0.301787 12 H 0.113276 13 H 0.119198 14 H 0.120879 15 C -0.214985 16 H 0.159866 17 H 0.129362 18 H 0.124454 19 O -0.418291 20 H 0.228543 21 H 0.235643 22 O -0.137060 23 H 0.269429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237884 2 C 0.298805 3 C 0.025605 7 C 0.009178 11 C 0.051568 15 C 0.198696 19 O 0.045895 22 O 0.132369 Electronic spatial extent (au): = 1123.5608 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3747 Y= -4.2523 Z= -0.9822 Tot= 4.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0428 YY= -33.8544 ZZ= -43.7955 XY= -0.0895 XZ= 3.1402 YZ= 3.8042 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5215 YY= 3.7098 ZZ= -6.2313 XY= -0.0895 XZ= 3.1402 YZ= 3.8042 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.8630 YYY= -20.7919 ZZZ= 11.8319 XYY= 2.5316 XXY= 8.0589 XXZ= -3.1203 XZZ= -4.0088 YZZ= -6.3518 YYZ= -5.2031 XYZ= -6.1027 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.4085 YYYY= -398.1571 ZZZZ= -324.9096 XXXY= -60.9114 XXXZ= 19.3177 YYYX= -47.3534 YYYZ= 40.6939 ZZZX= 2.8054 ZZZY= 17.8821 XXYY= -175.6212 XXZZ= -130.5577 YYZZ= -114.5873 XXYZ= 17.6550 YYXZ= 7.6803 ZZXY= -10.4684 N-N= 4.347634417049D+02 E-N=-1.762409576817D+03 KE= 3.860988144785D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.519 5.035 115.205 1.478 3.175 114.931 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32130. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000051945 -0.000037648 0.000001095 2 6 0.000053604 -0.000040976 -0.000073407 3 6 0.000002289 -0.000140587 0.000030081 4 1 -0.000211289 -0.000088503 0.000038729 5 1 0.000027879 -0.000369580 0.000091839 6 1 0.000154598 -0.000079949 -0.000015529 7 6 0.000056876 -0.000004872 0.000010564 8 1 0.000140710 0.000074053 0.000004514 9 1 0.000052965 -0.000086498 -0.000045738 10 1 -0.000016502 0.000016922 0.000096830 11 6 0.000200018 0.000111040 0.000069849 12 1 -0.000234336 0.000654519 -0.001069646 13 1 0.000061799 0.000895389 0.001029557 14 1 0.000036915 -0.001017706 0.000178403 15 6 -0.000067666 -0.000067145 -0.000088826 16 1 -0.000016782 0.000318661 0.000066191 17 1 -0.000451908 -0.000146018 -0.000136352 18 1 0.000176436 -0.000230350 -0.000188541 19 8 -0.000037070 0.000020129 -0.000045335 20 1 0.000130962 -0.000058810 0.000256469 21 1 -0.000226712 0.000238039 0.000028225 22 8 0.000085352 0.000013208 -0.000099236 23 1 0.000029919 0.000026683 -0.000139736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001069646 RMS 0.000286400 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 41 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 4.09713 # OF POINTS ALONG THE PATH = 41 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467837 0.552262 -0.102904 2 6 0 0.119873 -0.886027 -0.214687 3 6 0 0.034983 1.148799 1.243114 4 1 0 0.344711 2.192196 1.260769 5 1 0 -1.046156 1.109568 1.357251 6 1 0 0.498185 0.654199 2.093646 7 6 0 -0.090175 1.387488 -1.259503 8 1 0 0.186836 0.978497 -2.227881 9 1 0 -1.175609 1.441789 -1.198397 10 1 0 0.313902 2.395566 -1.186534 11 6 0 2.037279 0.501443 -0.185909 12 1 0 2.423634 1.381314 0.325243 13 1 0 2.464365 -0.377005 0.298188 14 1 0 2.355246 0.511734 -1.225745 15 6 0 0.088123 -1.809933 0.929423 16 1 0 -0.961372 -1.869660 1.235759 17 1 0 0.422046 -2.807274 0.648354 18 1 0 0.663731 -1.438263 1.769329 19 8 0 -2.646478 -0.635510 -0.070486 20 1 0 -3.252543 0.017257 0.293995 21 1 0 -2.984748 -0.818005 -0.953220 22 8 0 -0.065933 -1.333521 -1.397350 23 1 0 -0.197735 -2.296914 -1.432455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483998 0.000000 3 C 1.534595 2.504576 0.000000 4 H 2.136387 3.420962 1.088541 0.000000 5 H 2.175963 2.795177 1.087855 1.765192 0.000000 6 H 2.199124 2.800682 1.087470 1.755755 1.770488 7 C 1.531894 2.510902 2.517087 2.681130 2.799740 8 H 2.185444 2.744792 3.478486 3.697117 3.793498 9 H 2.166166 2.839839 2.740867 2.986968 2.580400 10 H 2.143763 3.427971 2.745071 2.455932 3.158226 11 C 1.572457 2.366927 2.543690 2.795767 3.501246 12 H 2.166975 3.277144 2.569475 2.419641 3.630197 13 H 2.238423 2.453321 3.020406 3.467029 3.956674 14 H 2.196527 2.823627 3.447425 3.612335 4.312634 15 C 2.605734 1.470917 2.975789 4.024012 3.161189 16 H 3.114541 2.059227 3.178659 4.266750 2.982910 17 H 3.442814 2.127754 4.019212 5.037433 4.242617 18 H 2.739676 2.130039 2.713874 3.679761 3.095959 19 O 3.333289 2.781412 3.478439 4.326127 2.764916 20 H 3.779548 3.528153 3.604031 4.313380 2.681753 21 H 3.810645 3.191979 4.220305 5.004833 3.579379 22 O 2.348761 1.278072 3.625485 4.434514 3.810164 23 H 3.213798 1.890618 4.368725 5.263061 4.484015 6 7 8 9 10 6 H 0.000000 7 C 3.482455 0.000000 8 H 4.344848 1.087090 0.000000 9 H 3.776166 1.088508 1.769389 0.000000 10 H 3.718320 1.088497 1.763133 1.768749 0.000000 11 C 2.754726 2.542389 2.796671 3.497432 2.749360 12 H 2.713541 2.971649 3.418182 3.908924 2.786601 13 H 2.855331 3.473544 3.661359 4.335572 3.809992 14 H 3.806223 2.597724 2.433957 3.651396 2.778029 15 C 2.755996 3.879006 4.213509 4.086360 4.713224 16 H 3.039102 4.194559 4.628950 4.115423 5.068134 17 H 3.751861 4.636627 4.760264 4.900768 5.517975 18 H 2.123907 4.210352 4.695301 4.526066 4.853633 19 O 4.029357 3.470010 3.909865 2.784028 4.381420 20 H 4.208610 3.780405 4.371861 2.927487 4.535179 21 H 4.856089 3.651926 3.861493 2.905128 4.611136 22 O 4.056638 2.724606 2.469636 2.995549 3.754306 23 H 4.650458 3.690026 3.392479 3.871553 4.726692 11 12 13 14 15 11 C 0.000000 12 H 1.088449 0.000000 13 H 1.090148 1.758999 0.000000 14 H 1.087414 1.779441 1.767523 0.000000 15 C 3.222675 4.000463 2.845745 3.895477 0.000000 16 H 4.078624 4.780809 3.852626 4.767599 1.094919 17 H 3.775258 4.653496 3.193726 4.273795 1.088665 18 H 3.077669 3.623901 2.555936 3.954009 1.083931 19 O 4.821158 5.470852 5.130640 5.260042 3.139607 20 H 5.333568 5.837860 5.730488 5.831073 3.860367 21 H 5.248853 5.976795 5.608327 5.509811 3.737754 22 O 3.042726 4.066399 3.192519 3.049020 2.380037 23 H 3.792092 4.846694 3.710519 3.801177 2.428442 16 17 18 19 20 16 H 0.000000 17 H 1.771442 0.000000 18 H 1.764018 1.785830 0.000000 19 O 2.463531 3.827418 3.871281 0.000000 20 H 3.113975 4.648241 4.430840 0.962426 0.000000 21 H 3.160959 4.257755 4.594387 0.962783 1.524769 22 O 2.832405 2.568068 3.251344 2.984461 3.852237 23 H 2.808033 2.230328 3.425030 3.257540 4.203315 21 22 23 21 H 0.000000 22 O 2.997081 0.000000 23 H 3.191282 0.973000 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1057683 1.5054327 1.3697594 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7860845874 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7516712337 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.06D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000709 -0.000515 -0.000722 Rot= 1.000000 -0.000222 0.000101 -0.000022 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7319532. Iteration 1 A*A^-1 deviation from unit magnitude is 1.01D-14 for 1556. Iteration 1 A*A^-1 deviation from orthogonality is 1.64D-15 for 1556 1205. Iteration 1 A^-1*A deviation from unit magnitude is 1.01D-14 for 1556. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1273 754. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -388.147657288 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28119001D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26424 -19.15002 -10.36166 -10.23882 -10.21808 Alpha occ. eigenvalues -- -10.19868 -10.18538 -10.18105 -1.18692 -1.03495 Alpha occ. eigenvalues -- -0.88288 -0.80447 -0.73384 -0.72095 -0.70652 Alpha occ. eigenvalues -- -0.62259 -0.56543 -0.55423 -0.52719 -0.52531 Alpha occ. eigenvalues -- -0.47339 -0.46524 -0.44861 -0.44163 -0.43906 Alpha occ. eigenvalues -- -0.41853 -0.41410 -0.40726 -0.39309 -0.38297 Alpha occ. eigenvalues -- -0.36721 -0.36546 -0.34039 Alpha virt. eigenvalues -- -0.11274 -0.00657 0.02319 0.03813 0.05788 Alpha virt. eigenvalues -- 0.07033 0.07239 0.08002 0.08698 0.09594 Alpha virt. eigenvalues -- 0.10206 0.10961 0.11416 0.12238 0.13532 Alpha virt. eigenvalues -- 0.13951 0.14629 0.15238 0.16747 0.17155 Alpha virt. eigenvalues -- 0.18700 0.18831 0.21197 0.22045 0.23383 Alpha virt. eigenvalues -- 0.24803 0.25263 0.26836 0.27451 0.28661 Alpha virt. eigenvalues -- 0.30311 0.30912 0.32090 0.33190 0.35949 Alpha virt. eigenvalues -- 0.36736 0.37423 0.37905 0.38378 0.38818 Alpha virt. eigenvalues -- 0.39275 0.39811 0.40437 0.41691 0.42619 Alpha virt. eigenvalues -- 0.43285 0.44516 0.44605 0.44814 0.45349 Alpha virt. eigenvalues -- 0.46119 0.46742 0.47702 0.49153 0.49583 Alpha virt. eigenvalues -- 0.50444 0.51048 0.52960 0.53735 0.54055 Alpha virt. eigenvalues -- 0.54772 0.56574 0.58961 0.59276 0.60256 Alpha virt. eigenvalues -- 0.62259 0.63385 0.66402 0.68797 0.70413 Alpha virt. eigenvalues -- 0.73992 0.74849 0.75611 0.76749 0.79138 Alpha virt. eigenvalues -- 0.79708 0.80930 0.82070 0.82635 0.83867 Alpha virt. eigenvalues -- 0.84508 0.86619 0.88362 0.89417 0.90234 Alpha virt. eigenvalues -- 0.91207 0.92857 0.93942 0.95027 0.95957 Alpha virt. eigenvalues -- 0.97062 0.97919 0.99340 1.00806 1.01987 Alpha virt. eigenvalues -- 1.04195 1.05381 1.06692 1.07266 1.08689 Alpha virt. eigenvalues -- 1.09180 1.11242 1.13188 1.13420 1.14564 Alpha virt. eigenvalues -- 1.16545 1.17020 1.18531 1.18979 1.20521 Alpha virt. eigenvalues -- 1.21975 1.22777 1.23676 1.25543 1.26959 Alpha virt. eigenvalues -- 1.28541 1.29799 1.29953 1.31903 1.32574 Alpha virt. eigenvalues -- 1.34400 1.35089 1.37934 1.38516 1.39969 Alpha virt. eigenvalues -- 1.41412 1.43078 1.43500 1.45769 1.46481 Alpha virt. eigenvalues -- 1.47620 1.49079 1.49654 1.50007 1.52404 Alpha virt. eigenvalues -- 1.53790 1.54831 1.55621 1.56348 1.57146 Alpha virt. eigenvalues -- 1.58806 1.60844 1.61298 1.61647 1.64351 Alpha virt. eigenvalues -- 1.67279 1.68760 1.69764 1.72570 1.75083 Alpha virt. eigenvalues -- 1.76739 1.79248 1.79448 1.84271 1.86947 Alpha virt. eigenvalues -- 1.88177 1.89753 1.91813 1.93530 1.95091 Alpha virt. eigenvalues -- 1.96574 2.00023 2.01982 2.03618 2.06521 Alpha virt. eigenvalues -- 2.08535 2.13664 2.14510 2.19044 2.20293 Alpha virt. eigenvalues -- 2.21090 2.24188 2.27842 2.29995 2.35521 Alpha virt. eigenvalues -- 2.37618 2.42172 2.44669 2.47458 2.47640 Alpha virt. eigenvalues -- 2.48456 2.50839 2.51791 2.54759 2.56440 Alpha virt. eigenvalues -- 2.57771 2.59676 2.60103 2.62178 2.63609 Alpha virt. eigenvalues -- 2.67137 2.68411 2.69708 2.72470 2.73760 Alpha virt. eigenvalues -- 2.74677 2.76137 2.77464 2.78516 2.80115 Alpha virt. eigenvalues -- 2.81158 2.82444 2.83462 2.84475 2.85280 Alpha virt. eigenvalues -- 2.88739 2.89255 2.90332 2.91844 2.92928 Alpha virt. eigenvalues -- 2.94839 2.95491 2.97242 2.98241 3.00783 Alpha virt. eigenvalues -- 3.01810 3.02384 3.03852 3.05627 3.07094 Alpha virt. eigenvalues -- 3.07963 3.09553 3.11010 3.11306 3.13046 Alpha virt. eigenvalues -- 3.15537 3.16125 3.18971 3.19748 3.20127 Alpha virt. eigenvalues -- 3.21108 3.22151 3.23991 3.25220 3.25992 Alpha virt. eigenvalues -- 3.26634 3.28445 3.29526 3.30240 3.31163 Alpha virt. eigenvalues -- 3.31735 3.33892 3.34775 3.35776 3.37551 Alpha virt. eigenvalues -- 3.37739 3.38319 3.39573 3.41122 3.42720 Alpha virt. eigenvalues -- 3.44403 3.45843 3.46786 3.47446 3.50214 Alpha virt. eigenvalues -- 3.50666 3.51926 3.52306 3.53446 3.54695 Alpha virt. eigenvalues -- 3.55947 3.56053 3.58215 3.60249 3.60667 Alpha virt. eigenvalues -- 3.63168 3.64548 3.65876 3.66650 3.67637 Alpha virt. eigenvalues -- 3.69464 3.70712 3.71632 3.72361 3.74893 Alpha virt. eigenvalues -- 3.75496 3.77060 3.77704 3.79777 3.82852 Alpha virt. eigenvalues -- 3.83408 3.86575 3.87602 3.90287 3.90844 Alpha virt. eigenvalues -- 3.91376 3.93306 3.94986 3.96059 3.96297 Alpha virt. eigenvalues -- 3.98153 3.98398 4.00284 4.00843 4.03925 Alpha virt. eigenvalues -- 4.04954 4.05946 4.07981 4.08610 4.09497 Alpha virt. eigenvalues -- 4.09676 4.10573 4.11188 4.12047 4.13461 Alpha virt. eigenvalues -- 4.13877 4.14724 4.16438 4.16666 4.17310 Alpha virt. eigenvalues -- 4.18233 4.18669 4.19747 4.21321 4.23092 Alpha virt. eigenvalues -- 4.24374 4.25859 4.26366 4.29648 4.32311 Alpha virt. eigenvalues -- 4.33784 4.36282 4.37070 4.38095 4.40814 Alpha virt. eigenvalues -- 4.43376 4.46921 4.48317 4.50747 4.52711 Alpha virt. eigenvalues -- 4.54343 4.55168 4.57819 4.58509 4.62181 Alpha virt. eigenvalues -- 4.64185 4.64411 4.65391 4.66378 4.67975 Alpha virt. eigenvalues -- 4.69539 4.70112 4.71845 4.73144 4.74607 Alpha virt. eigenvalues -- 4.75230 4.77295 4.80330 4.80510 4.81484 Alpha virt. eigenvalues -- 4.83693 4.86103 4.88277 4.94001 4.98407 Alpha virt. eigenvalues -- 5.01320 5.06500 5.10115 5.12210 5.13932 Alpha virt. eigenvalues -- 5.16657 5.17600 5.19804 5.20523 5.22500 Alpha virt. eigenvalues -- 5.23013 5.23688 5.24474 5.28766 5.30960 Alpha virt. eigenvalues -- 5.32786 5.33648 5.35309 5.36694 5.37900 Alpha virt. eigenvalues -- 5.38606 5.41346 5.41403 5.42209 5.44883 Alpha virt. eigenvalues -- 5.47356 5.48814 5.50078 5.54058 5.56576 Alpha virt. eigenvalues -- 5.58687 5.61025 5.63356 5.64498 5.65330 Alpha virt. eigenvalues -- 5.68534 5.69855 5.70538 5.74298 5.75891 Alpha virt. eigenvalues -- 5.91581 5.98043 6.10635 6.11949 6.37724 Alpha virt. eigenvalues -- 6.39937 6.41523 6.52391 6.53301 6.54753 Alpha virt. eigenvalues -- 6.61542 6.71407 6.74950 6.77631 6.81330 Alpha virt. eigenvalues -- 6.87596 7.02145 7.36018 7.37182 7.39033 Alpha virt. eigenvalues -- 7.44564 7.66064 22.84197 23.07913 23.55162 Alpha virt. eigenvalues -- 23.64405 23.66841 23.81444 43.72202 44.07718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961087 0.268113 0.308335 -0.036932 -0.042861 -0.014229 2 C 0.268113 4.892931 -0.022422 0.010224 -0.001451 -0.016062 3 C 0.308335 -0.022422 4.902794 0.411467 0.419024 0.405503 4 H -0.036932 0.010224 0.411467 0.564445 -0.019255 -0.021466 5 H -0.042861 -0.001451 0.419024 -0.019255 0.544002 -0.018111 6 H -0.014229 -0.016062 0.405503 -0.021466 -0.018111 0.556680 7 C 0.321086 -0.049903 -0.053284 -0.009734 -0.006596 0.008666 8 H -0.007662 -0.021557 0.008128 0.000050 -0.000107 -0.000379 9 H -0.044272 -0.004835 -0.006870 -0.000324 0.003070 0.000035 10 H -0.043500 0.013323 -0.008902 0.002894 0.000375 0.000102 11 C 0.283531 0.003177 -0.036701 -0.008282 0.006845 -0.006386 12 H -0.038530 0.005635 -0.009008 0.003634 0.000228 -0.000848 13 H -0.031721 0.000688 -0.003740 0.000134 -0.000277 0.001976 14 H -0.027508 -0.005982 0.007779 0.000022 -0.000346 -0.000136 15 C -0.039280 0.305098 -0.017018 0.000004 -0.001767 0.001222 16 H -0.002202 -0.015869 0.000797 0.000089 -0.000353 -0.000934 17 H 0.004262 -0.026047 0.000800 0.000001 -0.000068 0.000198 18 H 0.014832 -0.044153 -0.008546 0.000300 0.000005 -0.000605 19 O -0.008933 0.026769 -0.008894 0.000163 0.008555 0.000186 20 H 0.001019 -0.002450 0.000191 -0.000031 -0.000707 0.000004 21 H -0.000568 -0.002573 0.000605 -0.000022 -0.000412 -0.000011 22 O -0.071276 0.422421 0.002273 -0.000164 0.000176 -0.000072 23 H 0.011707 -0.034890 -0.000597 0.000032 -0.000020 -0.000012 7 8 9 10 11 12 1 C 0.321086 -0.007662 -0.044272 -0.043500 0.283531 -0.038530 2 C -0.049903 -0.021557 -0.004835 0.013323 0.003177 0.005635 3 C -0.053284 0.008128 -0.006870 -0.008902 -0.036701 -0.009008 4 H -0.009734 0.000050 -0.000324 0.002894 -0.008282 0.003634 5 H -0.006596 -0.000107 0.003070 0.000375 0.006845 0.000228 6 H 0.008666 -0.000379 0.000035 0.000102 -0.006386 -0.000848 7 C 4.915421 0.401792 0.407964 0.414715 -0.038089 -0.003667 8 H 0.401792 0.555663 -0.020213 -0.019726 -0.007785 0.000166 9 H 0.407964 -0.020213 0.557692 -0.016394 0.006266 -0.000262 10 H 0.414715 -0.019726 -0.016394 0.555737 -0.005672 0.001460 11 C -0.038089 -0.007785 0.006266 -0.005672 4.888813 0.410493 12 H -0.003667 0.000166 -0.000262 0.001460 0.410493 0.553971 13 H 0.007593 0.000002 -0.000338 0.000070 0.401421 -0.016888 14 H -0.011419 0.003417 0.000136 -0.000469 0.415045 -0.019508 15 C 0.002744 -0.000940 0.002942 -0.000008 -0.006597 -0.000453 16 H 0.000094 -0.000008 -0.000370 -0.000029 0.001458 -0.000011 17 H -0.000442 0.000000 -0.000022 0.000017 -0.001238 0.000069 18 H 0.000705 -0.000025 -0.000097 -0.000048 -0.002335 0.000066 19 O -0.011309 -0.000320 0.019745 0.000476 -0.000257 -0.000001 20 H -0.000752 -0.000007 0.000582 0.000008 0.000008 -0.000001 21 H -0.000463 0.000032 0.000480 0.000009 0.000005 -0.000001 22 O -0.000942 0.006995 0.000105 0.000125 -0.001045 0.000074 23 H -0.000476 -0.000248 -0.000193 0.000011 -0.000495 0.000054 13 14 15 16 17 18 1 C -0.031721 -0.027508 -0.039280 -0.002202 0.004262 0.014832 2 C 0.000688 -0.005982 0.305098 -0.015869 -0.026047 -0.044153 3 C -0.003740 0.007779 -0.017018 0.000797 0.000800 -0.008546 4 H 0.000134 0.000022 0.000004 0.000089 0.000001 0.000300 5 H -0.000277 -0.000346 -0.001767 -0.000353 -0.000068 0.000005 6 H 0.001976 -0.000136 0.001222 -0.000934 0.000198 -0.000605 7 C 0.007593 -0.011419 0.002744 0.000094 -0.000442 0.000705 8 H 0.000002 0.003417 -0.000940 -0.000008 0.000000 -0.000025 9 H -0.000338 0.000136 0.002942 -0.000370 -0.000022 -0.000097 10 H 0.000070 -0.000469 -0.000008 -0.000029 0.000017 -0.000048 11 C 0.401421 0.415045 -0.006597 0.001458 -0.001238 -0.002335 12 H -0.016888 -0.019508 -0.000453 -0.000011 0.000069 0.000066 13 H 0.541517 -0.017087 -0.002760 0.000138 -0.000651 0.000380 14 H -0.017087 0.532576 0.000725 -0.000033 0.000095 -0.000092 15 C -0.002760 0.000725 4.863061 0.366685 0.403919 0.412591 16 H 0.000138 -0.000033 0.366685 0.492249 -0.009336 -0.009569 17 H -0.000651 0.000095 0.403919 -0.009336 0.515531 -0.016905 18 H 0.000380 -0.000092 0.412591 -0.009569 -0.016905 0.524717 19 O 0.000006 -0.000012 -0.024082 0.021440 0.000266 0.000503 20 H -0.000000 0.000001 0.001627 -0.001206 -0.000018 -0.000020 21 H -0.000000 0.000001 0.002101 -0.001473 -0.000053 -0.000028 22 O 0.000134 0.001889 -0.046877 -0.001795 -0.004147 0.003180 23 H -0.000038 -0.000151 -0.008812 0.000556 0.005054 0.000519 19 20 21 22 23 1 C -0.008933 0.001019 -0.000568 -0.071276 0.011707 2 C 0.026769 -0.002450 -0.002573 0.422421 -0.034890 3 C -0.008894 0.000191 0.000605 0.002273 -0.000597 4 H 0.000163 -0.000031 -0.000022 -0.000164 0.000032 5 H 0.008555 -0.000707 -0.000412 0.000176 -0.000020 6 H 0.000186 0.000004 -0.000011 -0.000072 -0.000012 7 C -0.011309 -0.000752 -0.000463 -0.000942 -0.000476 8 H -0.000320 -0.000007 0.000032 0.006995 -0.000248 9 H 0.019745 0.000582 0.000480 0.000105 -0.000193 10 H 0.000476 0.000008 0.000009 0.000125 0.000011 11 C -0.000257 0.000008 0.000005 -0.001045 -0.000495 12 H -0.000001 -0.000001 -0.000001 0.000074 0.000054 13 H 0.000006 -0.000000 -0.000000 0.000134 -0.000038 14 H -0.000012 0.000001 0.000001 0.001889 -0.000151 15 C -0.024082 0.001627 0.002101 -0.046877 -0.008812 16 H 0.021440 -0.001206 -0.001473 -0.001795 0.000556 17 H 0.000266 -0.000018 -0.000053 -0.004147 0.005054 18 H 0.000503 -0.000020 -0.000028 0.003180 0.000519 19 O 7.775978 0.314114 0.311125 -0.007430 0.000318 20 H 0.314114 0.470812 -0.012250 0.000424 0.000007 21 H 0.311125 -0.012250 0.465999 0.002061 -0.000207 22 O -0.007430 0.000424 0.002061 7.507883 0.322583 23 H 0.000318 0.000007 -0.000207 0.322583 0.435866 Mulliken charges: 1 1 C 0.235504 2 C 0.299816 3 C -0.291711 4 H 0.102749 5 H 0.110052 6 H 0.104680 7 C -0.293705 8 H 0.102731 9 H 0.095173 10 H 0.105426 11 C -0.302179 12 H 0.113329 13 H 0.119441 14 H 0.121057 15 C -0.214123 16 H 0.159683 17 H 0.128712 18 H 0.124625 19 O -0.418407 20 H 0.228645 21 H 0.235644 22 O -0.136575 23 H 0.269432 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235504 2 C 0.299816 3 C 0.025769 7 C 0.009625 11 C 0.051648 15 C 0.198897 19 O 0.045883 22 O 0.132857 Electronic spatial extent (au): = 1123.7050 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3871 Y= -4.2494 Z= -0.9758 Tot= 4.5753 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0380 YY= -33.8669 ZZ= -43.7766 XY= -0.0917 XZ= 3.1131 YZ= 3.8092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5225 YY= 3.6936 ZZ= -6.2161 XY= -0.0917 XZ= 3.1131 YZ= 3.8092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.0658 YYY= -20.6731 ZZZ= 11.8587 XYY= 2.5505 XXY= 8.0882 XXZ= -3.0240 XZZ= -4.0901 YZZ= -6.4222 YYZ= -5.1992 XYZ= -6.0867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.4683 YYYY= -397.8326 ZZZZ= -324.9991 XXXY= -60.9897 XXXZ= 19.2931 YYYX= -47.4030 YYYZ= 40.7233 ZZZX= 2.8713 ZZZY= 17.9101 XXYY= -175.8381 XXZZ= -130.4192 YYZZ= -114.5646 XXYZ= 17.5526 YYXZ= 7.6691 ZZXY= -10.6767 N-N= 4.347516712337D+02 E-N=-1.762386191061D+03 KE= 3.860974945845D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.442 5.037 115.214 1.470 3.182 115.029 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000042893 -0.000035502 0.000011320 2 6 0.000052354 -0.000042126 -0.000066630 3 6 -0.000000361 -0.000126794 0.000032601 4 1 -0.000196588 -0.000091610 0.000042465 5 1 0.000036124 -0.000343566 0.000088342 6 1 0.000140991 -0.000076073 -0.000011864 7 6 0.000050266 -0.000004678 0.000009637 8 1 0.000133607 0.000075331 0.000008495 9 1 0.000050864 -0.000084011 -0.000042938 10 1 -0.000018927 0.000012870 0.000098466 11 6 0.000375685 0.000109120 0.000097090 12 1 -0.000295422 0.000413430 -0.001174659 13 1 -0.000024635 0.001079729 0.000871758 14 1 -0.000000837 -0.000995828 0.000388505 15 6 -0.000071298 -0.000082096 -0.000079004 16 1 0.000011059 0.000302148 0.000060135 17 1 -0.000445889 -0.000120083 -0.000131462 18 1 0.000164400 -0.000235135 -0.000198727 19 8 -0.000056527 0.000039952 -0.000054259 20 1 0.000133103 -0.000079090 0.000231254 21 1 -0.000198080 0.000238910 0.000050214 22 8 0.000081189 0.000014369 -0.000095764 23 1 0.000036028 0.000030735 -0.000134975 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174659 RMS 0.000290787 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 42 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.19707 # OF POINTS ALONG THE PATH = 42 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469013 0.551414 -0.102932 2 6 0 0.121019 -0.886901 -0.216331 3 6 0 0.035145 1.145628 1.243839 4 1 0 0.340286 2.190357 1.261748 5 1 0 -1.045652 1.101649 1.359312 6 1 0 0.501502 0.652385 2.093487 7 6 0 -0.088922 1.387335 -1.259146 8 1 0 0.190035 0.980157 -2.227737 9 1 0 -1.174513 1.439752 -1.199424 10 1 0 0.313441 2.395949 -1.184239 11 6 0 2.037744 0.503850 -0.185021 12 1 0 2.419707 1.398871 0.302801 13 1 0 2.467022 -0.359879 0.322822 14 1 0 2.356838 0.488757 -1.224541 15 6 0 0.086781 -1.811139 0.927222 16 1 0 -0.962039 -1.862585 1.237498 17 1 0 0.411884 -2.811012 0.645004 18 1 0 0.668018 -1.443594 1.765185 19 8 0 -2.646653 -0.635097 -0.071190 20 1 0 -3.250271 0.016205 0.299896 21 1 0 -2.989601 -0.812659 -0.953119 22 8 0 -0.063941 -1.333124 -1.399514 23 1 0 -0.196843 -2.296318 -1.435621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484153 0.000000 3 C 1.534642 2.504125 0.000000 4 H 2.136599 3.420865 1.088527 0.000000 5 H 2.176035 2.792509 1.087837 1.765114 0.000000 6 H 2.198979 2.801683 1.087510 1.755887 1.770462 7 C 1.531955 2.510715 2.517687 2.680293 2.802368 8 H 2.185508 2.745255 3.478968 3.696440 3.795867 9 H 2.166245 2.838695 2.742137 2.985866 2.584192 10 H 2.143767 3.427970 2.745235 2.454759 3.161012 11 C 1.571597 2.368333 2.542424 2.796213 3.499951 12 H 2.165181 3.283020 2.576009 2.422813 3.635006 13 H 2.236908 2.464176 3.004804 3.450839 3.943254 14 H 2.196774 2.812082 3.451759 3.625404 4.316117 15 C 2.605566 1.470748 2.974118 4.023449 3.154907 16 H 3.109993 2.058785 3.169189 4.257110 2.967914 17 H 3.445081 2.128075 4.019394 5.039761 4.235984 18 H 2.740351 2.129676 2.715952 3.683267 3.095103 19 O 3.334095 2.782891 3.477402 4.322236 2.761490 20 H 3.779127 3.528129 3.600082 4.306298 2.675986 21 H 3.813859 3.197550 4.220261 5.001189 3.576430 22 O 2.348754 1.277985 3.625099 4.434031 3.808280 23 H 3.213876 1.890545 4.368102 5.262562 4.480882 6 7 8 9 10 6 H 0.000000 7 C 3.482657 0.000000 8 H 4.344816 1.087098 0.000000 9 H 3.777861 1.088495 1.769364 0.000000 10 H 3.717375 1.088489 1.763118 1.768771 0.000000 11 C 2.752036 2.541063 2.795280 3.496216 2.748035 12 H 2.728243 2.955171 3.398586 3.895738 2.764383 13 H 2.832525 3.476813 3.672290 4.337820 3.808377 14 H 3.805044 2.605837 2.437809 3.657248 2.795439 15 C 2.757012 3.878313 4.213758 4.084333 4.712667 16 H 3.033108 4.190173 4.627776 4.109643 5.062290 17 H 3.755163 4.637102 4.761808 4.897710 5.519807 18 H 2.128059 4.211139 4.695366 4.527418 4.854577 19 O 4.031664 3.470368 3.912357 2.783002 4.380442 20 H 4.206839 3.782160 4.376510 2.929713 4.534962 21 H 4.859625 3.653432 3.866384 2.903199 4.610712 22 O 4.057465 2.724193 2.470167 2.993701 3.754297 23 H 4.651573 3.689457 3.392994 3.869088 4.726622 11 12 13 14 15 11 C 0.000000 12 H 1.088544 0.000000 13 H 1.090051 1.759500 0.000000 14 H 1.087498 1.779054 1.768235 0.000000 15 C 3.225293 4.017040 2.852542 3.882366 0.000000 16 H 4.077043 4.790299 3.853987 4.754513 1.094962 17 H 3.784267 4.676705 3.214879 4.262220 1.088616 18 H 3.077660 3.645077 2.547795 3.940121 1.084024 19 O 4.822213 5.472194 5.136210 5.256252 3.138720 20 H 5.332546 5.836132 5.729695 5.829828 3.855988 21 H 5.253320 5.977358 5.622078 5.509243 3.741225 22 O 3.044100 4.065733 3.212385 3.034804 2.380108 23 H 3.794512 4.850038 3.733375 3.784506 2.428758 16 17 18 19 20 16 H 0.000000 17 H 1.771504 0.000000 18 H 1.763830 1.786125 0.000000 19 O 2.461162 3.821281 3.874660 0.000000 20 H 3.105633 4.639357 4.430697 0.962421 0.000000 21 H 3.164199 4.256466 4.600590 0.962777 1.524799 22 O 2.835620 2.567219 3.250121 2.986986 3.855046 23 H 2.814110 2.228106 3.423489 3.259278 4.205140 21 22 23 21 H 0.000000 22 O 3.004935 0.000000 23 H 3.198991 0.972990 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1061966 1.5047331 1.3697336 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7808898754 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7464740799 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.09D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000709 -0.000483 -0.000684 Rot= 1.000000 -0.000227 0.000098 -0.000015 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1133 889. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1532 678. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.147880597 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26932576D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26435 -19.15001 -10.36166 -10.23878 -10.21813 Alpha occ. eigenvalues -- -10.19858 -10.18540 -10.18106 -1.18701 -1.03495 Alpha occ. eigenvalues -- -0.88291 -0.80455 -0.73389 -0.72088 -0.70655 Alpha occ. eigenvalues -- -0.62258 -0.56549 -0.55419 -0.52725 -0.52536 Alpha occ. eigenvalues -- -0.47342 -0.46514 -0.44883 -0.44156 -0.43914 Alpha occ. eigenvalues -- -0.41838 -0.41407 -0.40725 -0.39319 -0.38306 Alpha occ. eigenvalues -- -0.36722 -0.36550 -0.34037 Alpha virt. eigenvalues -- -0.11289 -0.00657 0.02314 0.03806 0.05791 Alpha virt. eigenvalues -- 0.07030 0.07267 0.07982 0.08686 0.09601 Alpha virt. eigenvalues -- 0.10200 0.10986 0.11521 0.12240 0.13551 Alpha virt. eigenvalues -- 0.13977 0.14654 0.15259 0.16711 0.17155 Alpha virt. eigenvalues -- 0.18589 0.18833 0.21117 0.22036 0.23419 Alpha virt. eigenvalues -- 0.24796 0.25244 0.26793 0.27446 0.28706 Alpha virt. eigenvalues -- 0.30309 0.30890 0.32149 0.33168 0.35964 Alpha virt. eigenvalues -- 0.36787 0.37398 0.37899 0.38368 0.38814 Alpha virt. eigenvalues -- 0.39290 0.39837 0.40371 0.41738 0.42671 Alpha virt. eigenvalues -- 0.43272 0.44495 0.44613 0.44852 0.45353 Alpha virt. eigenvalues -- 0.46079 0.46737 0.47717 0.49121 0.49563 Alpha virt. eigenvalues -- 0.50426 0.51060 0.52911 0.53739 0.54100 Alpha virt. eigenvalues -- 0.54965 0.56572 0.58982 0.59328 0.60314 Alpha virt. eigenvalues -- 0.62228 0.63552 0.66413 0.68761 0.70398 Alpha virt. eigenvalues -- 0.73778 0.74799 0.75532 0.76732 0.79040 Alpha virt. eigenvalues -- 0.79623 0.80942 0.81973 0.82706 0.83859 Alpha virt. eigenvalues -- 0.84663 0.86744 0.88354 0.89403 0.90296 Alpha virt. eigenvalues -- 0.91249 0.92820 0.94011 0.94945 0.95918 Alpha virt. eigenvalues -- 0.96995 0.97904 0.99366 1.00767 1.01879 Alpha virt. eigenvalues -- 1.04218 1.05439 1.06628 1.07189 1.08729 Alpha virt. eigenvalues -- 1.09264 1.11307 1.13034 1.13400 1.14468 Alpha virt. eigenvalues -- 1.16433 1.16912 1.18546 1.18923 1.20393 Alpha virt. eigenvalues -- 1.22063 1.22798 1.23710 1.25649 1.27085 Alpha virt. eigenvalues -- 1.28584 1.29812 1.29868 1.31840 1.32808 Alpha virt. eigenvalues -- 1.34494 1.34933 1.37959 1.38505 1.39948 Alpha virt. eigenvalues -- 1.41422 1.43084 1.43593 1.45781 1.46619 Alpha virt. eigenvalues -- 1.47644 1.49152 1.49707 1.49932 1.52297 Alpha virt. eigenvalues -- 1.53750 1.54925 1.55544 1.56423 1.57173 Alpha virt. eigenvalues -- 1.58762 1.60832 1.61267 1.61587 1.64266 Alpha virt. eigenvalues -- 1.67434 1.68897 1.69750 1.72777 1.75159 Alpha virt. eigenvalues -- 1.76816 1.79315 1.79601 1.84426 1.86909 Alpha virt. eigenvalues -- 1.88363 1.89842 1.91792 1.93699 1.94958 Alpha virt. eigenvalues -- 1.96639 1.99999 2.01998 2.03687 2.06443 Alpha virt. eigenvalues -- 2.08672 2.13532 2.14401 2.18929 2.20341 Alpha virt. eigenvalues -- 2.20833 2.24006 2.27827 2.30002 2.35531 Alpha virt. eigenvalues -- 2.37690 2.42090 2.44645 2.47325 2.47553 Alpha virt. eigenvalues -- 2.48390 2.50903 2.51873 2.54707 2.56562 Alpha virt. eigenvalues -- 2.57793 2.59726 2.60353 2.62320 2.63524 Alpha virt. eigenvalues -- 2.67263 2.68414 2.69924 2.72500 2.73893 Alpha virt. eigenvalues -- 2.74719 2.76206 2.77434 2.78568 2.80228 Alpha virt. eigenvalues -- 2.81206 2.82488 2.83298 2.84430 2.85037 Alpha virt. eigenvalues -- 2.88627 2.89236 2.90277 2.91840 2.92796 Alpha virt. eigenvalues -- 2.94762 2.95484 2.97320 2.98412 3.00838 Alpha virt. eigenvalues -- 3.01864 3.02321 3.03799 3.05554 3.07039 Alpha virt. eigenvalues -- 3.07949 3.09614 3.10924 3.11542 3.12993 Alpha virt. eigenvalues -- 3.15393 3.16094 3.19066 3.19794 3.20179 Alpha virt. eigenvalues -- 3.21142 3.22135 3.24003 3.25181 3.25949 Alpha virt. eigenvalues -- 3.26621 3.28265 3.29613 3.30222 3.31091 Alpha virt. eigenvalues -- 3.31640 3.33807 3.34821 3.35754 3.37552 Alpha virt. eigenvalues -- 3.37925 3.38302 3.39475 3.41022 3.42703 Alpha virt. eigenvalues -- 3.44383 3.45898 3.46690 3.47430 3.50213 Alpha virt. eigenvalues -- 3.50608 3.52148 3.52347 3.53413 3.54897 Alpha virt. eigenvalues -- 3.55689 3.56059 3.58159 3.60305 3.60737 Alpha virt. eigenvalues -- 3.63165 3.64632 3.65801 3.66657 3.67671 Alpha virt. eigenvalues -- 3.69370 3.70584 3.71498 3.72767 3.74896 Alpha virt. eigenvalues -- 3.75371 3.76964 3.77663 3.79757 3.82815 Alpha virt. eigenvalues -- 3.83312 3.86580 3.87555 3.90273 3.90875 Alpha virt. eigenvalues -- 3.91343 3.93466 3.95122 3.96055 3.96311 Alpha virt. eigenvalues -- 3.98127 3.98502 4.00237 4.00856 4.03904 Alpha virt. eigenvalues -- 4.04962 4.06053 4.08089 4.08621 4.09573 Alpha virt. eigenvalues -- 4.09756 4.10528 4.11312 4.12113 4.13500 Alpha virt. eigenvalues -- 4.13728 4.14640 4.16497 4.16714 4.17409 Alpha virt. eigenvalues -- 4.18239 4.18758 4.19803 4.21248 4.23103 Alpha virt. eigenvalues -- 4.24439 4.26012 4.26287 4.29713 4.32291 Alpha virt. eigenvalues -- 4.33715 4.36370 4.36973 4.38051 4.40756 Alpha virt. eigenvalues -- 4.43376 4.46979 4.48425 4.50656 4.52650 Alpha virt. eigenvalues -- 4.54557 4.55207 4.57996 4.58572 4.62071 Alpha virt. eigenvalues -- 4.64184 4.64436 4.65325 4.66262 4.67957 Alpha virt. eigenvalues -- 4.69577 4.69945 4.71858 4.73120 4.74802 Alpha virt. eigenvalues -- 4.75411 4.77330 4.80204 4.80459 4.81420 Alpha virt. eigenvalues -- 4.83600 4.85978 4.88190 4.93981 4.98455 Alpha virt. eigenvalues -- 5.01374 5.06461 5.10120 5.12222 5.14028 Alpha virt. eigenvalues -- 5.16752 5.17663 5.19790 5.20555 5.22534 Alpha virt. eigenvalues -- 5.22979 5.23727 5.24529 5.28756 5.31059 Alpha virt. eigenvalues -- 5.32777 5.33633 5.35368 5.36650 5.37821 Alpha virt. eigenvalues -- 5.38650 5.41419 5.41685 5.42110 5.44714 Alpha virt. eigenvalues -- 5.47363 5.48708 5.50273 5.54037 5.56522 Alpha virt. eigenvalues -- 5.58674 5.61064 5.63370 5.64520 5.65371 Alpha virt. eigenvalues -- 5.68582 5.69835 5.70514 5.74344 5.75885 Alpha virt. eigenvalues -- 5.91553 5.98106 6.10608 6.11937 6.37712 Alpha virt. eigenvalues -- 6.39948 6.41529 6.52414 6.53318 6.54741 Alpha virt. eigenvalues -- 6.61570 6.71398 6.74914 6.77584 6.81368 Alpha virt. eigenvalues -- 6.87571 7.02145 7.36005 7.37191 7.39019 Alpha virt. eigenvalues -- 7.44550 7.66047 22.84238 23.08006 23.55325 Alpha virt. eigenvalues -- 23.64321 23.66515 23.81754 43.72214 44.07672 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961367 0.267905 0.308226 -0.037027 -0.043123 -0.013776 2 C 0.267905 4.892818 -0.022616 0.010191 -0.001242 -0.016251 3 C 0.308226 -0.022616 4.903284 0.411613 0.419067 0.405246 4 H -0.037027 0.010191 0.411613 0.564226 -0.019201 -0.021401 5 H -0.043123 -0.001242 0.419067 -0.019201 0.543717 -0.018163 6 H -0.013776 -0.016251 0.405246 -0.021401 -0.018163 0.556980 7 C 0.321148 -0.049801 -0.053143 -0.009692 -0.006553 0.008635 8 H -0.007649 -0.021611 0.008134 0.000052 -0.000109 -0.000379 9 H -0.044069 -0.004889 -0.006854 -0.000326 0.003071 0.000035 10 H -0.043365 0.013303 -0.008964 0.002910 0.000378 0.000106 11 C 0.284337 0.002871 -0.037219 -0.008235 0.006861 -0.006515 12 H -0.038742 0.005886 -0.008853 0.003675 0.000215 -0.000838 13 H -0.030939 0.000294 -0.004121 0.000131 -0.000270 0.002069 14 H -0.027214 -0.006195 0.007856 0.000006 -0.000347 -0.000132 15 C -0.039068 0.305154 -0.016770 -0.000008 -0.001805 0.001313 16 H -0.002520 -0.015548 0.000808 0.000091 -0.000368 -0.000961 17 H 0.004395 -0.026133 0.000773 0.000001 -0.000069 0.000201 18 H 0.014740 -0.044195 -0.008484 0.000295 0.000004 -0.000640 19 O -0.008739 0.026518 -0.008962 0.000160 0.008595 0.000191 20 H 0.001038 -0.002446 0.000201 -0.000031 -0.000711 0.000004 21 H -0.000551 -0.002551 0.000609 -0.000022 -0.000412 -0.000012 22 O -0.071178 0.422544 0.002280 -0.000164 0.000179 -0.000074 23 H 0.011678 -0.034829 -0.000598 0.000032 -0.000020 -0.000012 7 8 9 10 11 12 1 C 0.321148 -0.007649 -0.044069 -0.043365 0.284337 -0.038742 2 C -0.049801 -0.021611 -0.004889 0.013303 0.002871 0.005886 3 C -0.053143 0.008134 -0.006854 -0.008964 -0.037219 -0.008853 4 H -0.009692 0.000052 -0.000326 0.002910 -0.008235 0.003675 5 H -0.006553 -0.000109 0.003071 0.000378 0.006861 0.000215 6 H 0.008635 -0.000379 0.000035 0.000106 -0.006515 -0.000838 7 C 4.915717 0.401941 0.407746 0.414627 -0.038880 -0.004071 8 H 0.401941 0.555443 -0.020188 -0.019682 -0.007840 0.000168 9 H 0.407746 -0.020188 0.557427 -0.016399 0.006296 -0.000254 10 H 0.414627 -0.019682 -0.016399 0.556125 -0.005770 0.001538 11 C -0.038880 -0.007840 0.006296 -0.005770 4.890415 0.410700 12 H -0.004071 0.000168 -0.000254 0.001538 0.410700 0.553676 13 H 0.007712 -0.000010 -0.000338 0.000069 0.401780 -0.016973 14 H -0.011253 0.003487 0.000119 -0.000464 0.414739 -0.019328 15 C 0.002673 -0.000947 0.002954 -0.000007 -0.006817 -0.000447 16 H 0.000108 -0.000008 -0.000373 -0.000030 0.001487 -0.000011 17 H -0.000444 0.000000 -0.000021 0.000017 -0.001204 0.000067 18 H 0.000708 -0.000024 -0.000099 -0.000048 -0.002329 0.000068 19 O -0.011482 -0.000310 0.019841 0.000475 -0.000263 -0.000001 20 H -0.000745 -0.000007 0.000571 0.000008 0.000008 -0.000001 21 H -0.000469 0.000031 0.000484 0.000009 0.000005 -0.000001 22 O -0.000865 0.006958 0.000097 0.000124 -0.001325 0.000065 23 H -0.000473 -0.000245 -0.000194 0.000011 -0.000462 0.000054 13 14 15 16 17 18 1 C -0.030939 -0.027214 -0.039068 -0.002520 0.004395 0.014740 2 C 0.000294 -0.006195 0.305154 -0.015548 -0.026133 -0.044195 3 C -0.004121 0.007856 -0.016770 0.000808 0.000773 -0.008484 4 H 0.000131 0.000006 -0.000008 0.000091 0.000001 0.000295 5 H -0.000270 -0.000347 -0.001805 -0.000368 -0.000069 0.000004 6 H 0.002069 -0.000132 0.001313 -0.000961 0.000201 -0.000640 7 C 0.007712 -0.011253 0.002673 0.000108 -0.000444 0.000708 8 H -0.000010 0.003487 -0.000947 -0.000008 0.000000 -0.000024 9 H -0.000338 0.000119 0.002954 -0.000373 -0.000021 -0.000099 10 H 0.000069 -0.000464 -0.000007 -0.000030 0.000017 -0.000048 11 C 0.401780 0.414739 -0.006817 0.001487 -0.001204 -0.002329 12 H -0.016973 -0.019328 -0.000447 -0.000011 0.000067 0.000068 13 H 0.540533 -0.017006 -0.002730 0.000127 -0.000602 0.000410 14 H -0.017006 0.531879 0.000785 -0.000033 0.000092 -0.000098 15 C -0.002730 0.000785 4.861704 0.366576 0.404034 0.412631 16 H 0.000127 -0.000033 0.366576 0.492588 -0.009394 -0.009579 17 H -0.000602 0.000092 0.404034 -0.009394 0.516050 -0.016896 18 H 0.000410 -0.000098 0.412631 -0.009579 -0.016896 0.524578 19 O 0.000006 -0.000012 -0.024030 0.021414 0.000242 0.000522 20 H -0.000000 0.000001 0.001610 -0.001210 -0.000017 -0.000021 21 H -0.000000 0.000001 0.002100 -0.001467 -0.000051 -0.000028 22 O 0.000168 0.001997 -0.046783 -0.001753 -0.004180 0.003165 23 H -0.000035 -0.000169 -0.008915 0.000562 0.005094 0.000520 19 20 21 22 23 1 C -0.008739 0.001038 -0.000551 -0.071178 0.011678 2 C 0.026518 -0.002446 -0.002551 0.422544 -0.034829 3 C -0.008962 0.000201 0.000609 0.002280 -0.000598 4 H 0.000160 -0.000031 -0.000022 -0.000164 0.000032 5 H 0.008595 -0.000711 -0.000412 0.000179 -0.000020 6 H 0.000191 0.000004 -0.000012 -0.000074 -0.000012 7 C -0.011482 -0.000745 -0.000469 -0.000865 -0.000473 8 H -0.000310 -0.000007 0.000031 0.006958 -0.000245 9 H 0.019841 0.000571 0.000484 0.000097 -0.000194 10 H 0.000475 0.000008 0.000009 0.000124 0.000011 11 C -0.000263 0.000008 0.000005 -0.001325 -0.000462 12 H -0.000001 -0.000001 -0.000001 0.000065 0.000054 13 H 0.000006 -0.000000 -0.000000 0.000168 -0.000035 14 H -0.000012 0.000001 0.000001 0.001997 -0.000169 15 C -0.024030 0.001610 0.002100 -0.046783 -0.008915 16 H 0.021414 -0.001210 -0.001467 -0.001753 0.000562 17 H 0.000242 -0.000017 -0.000051 -0.004180 0.005094 18 H 0.000522 -0.000021 -0.000028 0.003165 0.000520 19 O 7.775988 0.314081 0.311262 -0.007348 0.000327 20 H 0.314081 0.470793 -0.012273 0.000421 0.000007 21 H 0.311262 -0.012273 0.465900 0.002019 -0.000206 22 O -0.007348 0.000421 0.002019 7.507142 0.322607 23 H 0.000327 0.000007 -0.000206 0.322607 0.435839 Mulliken charges: 1 1 C 0.233126 2 C 0.300823 3 C -0.291513 4 H 0.102725 5 H 0.110306 6 H 0.104374 7 C -0.293144 8 H 0.102793 9 H 0.095365 10 H 0.105029 11 C -0.302639 12 H 0.113407 13 H 0.119724 14 H 0.121288 15 C -0.213206 16 H 0.159496 17 H 0.128043 18 H 0.124799 19 O -0.418475 20 H 0.228722 21 H 0.235623 22 O -0.136097 23 H 0.269430 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233126 2 C 0.300823 3 C 0.025893 7 C 0.010043 11 C 0.051780 15 C 0.199132 19 O 0.045870 22 O 0.133333 Electronic spatial extent (au): = 1123.8166 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.3988 Y= -4.2471 Z= -0.9697 Tot= 4.5754 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0302 YY= -33.8786 ZZ= -43.7572 XY= -0.0938 XZ= 3.0842 YZ= 3.8131 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5252 YY= 3.6767 ZZ= -6.2019 XY= -0.0938 XZ= 3.0842 YZ= 3.8131 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.2611 YYY= -20.5577 ZZZ= 11.8869 XYY= 2.5714 XXY= 8.1162 XXZ= -2.9284 XZZ= -4.1685 YZZ= -6.4934 YYZ= -5.1996 XYZ= -6.0685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.4229 YYYY= -397.5016 ZZZZ= -325.0812 XXXY= -61.0497 XXXZ= 19.2490 YYYX= -47.4375 YYYZ= 40.7373 ZZZX= 2.9445 ZZZY= 17.9352 XXYY= -176.0500 XXZZ= -130.2729 YYZZ= -114.5382 XXYZ= 17.4394 YYXZ= 7.6390 ZZXY= -10.8836 N-N= 4.347464740799D+02 E-N=-1.762377091181D+03 KE= 3.860977559442D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.355 5.036 115.207 1.459 3.186 115.113 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32132. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036636 -0.000033412 0.000014751 2 6 0.000052112 -0.000034298 -0.000060615 3 6 0.000000311 -0.000118091 0.000032955 4 1 -0.000177820 -0.000087820 0.000047064 5 1 0.000033874 -0.000315043 0.000084813 6 1 0.000128443 -0.000073791 -0.000007904 7 6 0.000044121 -0.000004091 0.000011974 8 1 0.000127640 0.000075579 0.000012318 9 1 0.000045962 -0.000082485 -0.000040755 10 1 -0.000023604 0.000012808 0.000099436 11 6 0.000372018 0.000100272 0.000091616 12 1 -0.000290027 0.000351438 -0.001156541 13 1 -0.000037572 0.001062038 0.000810328 14 1 -0.000002645 -0.000957233 0.000415035 15 6 -0.000067669 -0.000082710 -0.000075801 16 1 0.000020276 0.000286903 0.000060908 17 1 -0.000433655 -0.000111704 -0.000132139 18 1 0.000161556 -0.000235143 -0.000198908 19 8 -0.000050680 0.000044707 -0.000050838 20 1 0.000119721 -0.000079747 0.000218684 21 1 -0.000178460 0.000232669 0.000046381 22 8 0.000077851 0.000017124 -0.000092014 23 1 0.000041611 0.000032030 -0.000130747 ------------------------------------------------------------------- Cartesian Forces: Max 0.001156541 RMS 0.000281288 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 43 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 4.29691 # OF POINTS ALONG THE PATH = 43 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470114 0.550594 -0.102886 2 6 0 0.122137 -0.887729 -0.217928 3 6 0 0.035320 1.142560 1.244622 4 1 0 0.336116 2.188528 1.262861 5 1 0 -1.045132 1.094096 1.361355 6 1 0 0.504634 0.650552 2.093411 7 6 0 -0.087748 1.387187 -1.258732 8 1 0 0.193247 0.981885 -2.227527 9 1 0 -1.173498 1.437628 -1.200460 10 1 0 0.312821 2.396354 -1.181829 11 6 0 2.038148 0.506133 -0.184150 12 1 0 2.415757 1.415677 0.279842 13 1 0 2.469439 -0.342304 0.347035 14 1 0 2.358451 0.465620 -1.222708 15 6 0 0.085470 -1.812391 0.924983 16 1 0 -0.962542 -1.855502 1.239379 17 1 0 0.401563 -2.814742 0.641489 18 1 0 0.672492 -1.449128 1.760900 19 8 0 -2.646756 -0.634544 -0.071896 20 1 0 -3.248164 0.015034 0.305734 21 1 0 -2.994183 -0.807213 -0.953034 22 8 0 -0.061927 -1.332641 -1.401661 23 1 0 -0.195757 -2.295652 -1.438799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484283 0.000000 3 C 1.534681 2.503730 0.000000 4 H 2.136831 3.420801 1.088512 0.000000 5 H 2.176090 2.790033 1.087820 1.765029 0.000000 6 H 2.198842 2.802659 1.087553 1.756013 1.770427 7 C 1.532018 2.510493 2.518287 2.679597 2.804878 8 H 2.185582 2.745725 3.479451 3.695837 3.798190 9 H 2.166324 2.837486 2.743489 2.985085 2.587931 10 H 2.143756 3.427925 2.745299 2.453618 3.163494 11 C 1.570768 2.369619 2.541210 2.796642 3.498700 12 H 2.163418 3.288487 2.582997 2.426630 3.640170 13 H 2.235397 2.475176 2.989217 3.434373 3.929924 14 H 2.197052 2.800399 3.455850 3.638173 4.319345 15 C 2.605411 1.470574 2.972612 4.022976 3.149024 16 H 3.105395 2.058362 3.159768 4.247498 2.953274 17 H 3.447359 2.128393 4.019720 5.042132 4.229675 18 H 2.741085 2.129277 2.718341 3.686968 3.094812 19 O 3.334726 2.784277 3.476328 4.318430 2.758189 20 H 3.778808 3.528191 3.596401 4.299678 2.670592 21 H 3.816772 3.202861 4.220095 4.997554 3.573538 22 O 2.348715 1.277909 3.624761 4.433593 3.806574 23 H 3.213902 1.890458 4.367545 5.262103 4.478023 6 7 8 9 10 6 H 0.000000 7 C 3.482874 0.000000 8 H 4.344796 1.087103 0.000000 9 H 3.779577 1.088482 1.769339 0.000000 10 H 3.716425 1.088479 1.763096 1.768798 0.000000 11 C 2.749510 2.539767 2.793813 3.495031 2.746826 12 H 2.743509 2.938633 3.378555 3.882593 2.742363 13 H 2.809991 3.479776 3.682784 4.339803 3.806400 14 H 3.803615 2.614283 2.442192 3.663326 2.813185 15 C 2.758081 3.877618 4.214014 4.082295 4.712099 16 H 3.026926 4.185793 4.626667 4.103904 5.056390 17 H 3.758585 4.637508 4.763300 4.894512 5.521584 18 H 2.132462 4.211987 4.695429 4.528874 4.855590 19 O 4.033768 3.470519 3.914742 2.781734 4.379200 20 H 4.205136 3.783991 4.381269 2.932002 4.534770 21 H 4.862883 3.654615 3.871035 2.900935 4.609931 22 O 4.058273 2.723704 2.470668 2.991733 3.754220 23 H 4.652652 3.688821 3.393474 3.866544 4.726480 11 12 13 14 15 11 C 0.000000 12 H 1.088644 0.000000 13 H 1.089962 1.760083 0.000000 14 H 1.087584 1.778637 1.768942 0.000000 15 C 3.227799 4.033220 2.859806 3.868896 0.000000 16 H 4.075279 4.799399 3.855456 4.741147 1.095003 17 H 3.793192 4.699384 3.236629 4.250343 1.088573 18 H 3.077545 3.666007 2.540293 3.925638 1.084119 19 O 4.823078 5.473223 5.141631 5.252317 3.137858 20 H 5.331629 5.834593 5.728908 5.828662 3.851762 21 H 5.257416 5.977347 5.635379 5.508495 3.744542 22 O 3.045282 4.064434 3.232108 3.020596 2.380159 23 H 3.796641 4.852597 3.756068 3.767665 2.429011 16 17 18 19 20 16 H 0.000000 17 H 1.771552 0.000000 18 H 1.763650 1.786445 0.000000 19 O 2.459016 3.815028 3.878157 0.000000 20 H 3.097526 4.630429 4.430895 0.962417 0.000000 21 H 3.167515 4.254853 4.606735 0.962769 1.524825 22 O 2.838941 2.566303 3.248805 2.989475 3.857918 23 H 2.820342 2.225723 3.421774 3.261150 4.207119 21 22 23 21 H 0.000000 22 O 3.012552 0.000000 23 H 3.206651 0.972975 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1065534 1.5041347 1.3697524 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7787050903 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7442866778 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.12D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000705 -0.000443 -0.000653 Rot= 1.000000 -0.000235 0.000094 -0.000008 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1131 887. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 1512 698. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.148095070 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25869081D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26444 -19.15000 -10.36167 -10.23874 -10.21819 Alpha occ. eigenvalues -- -10.19848 -10.18541 -10.18106 -1.18710 -1.03495 Alpha occ. eigenvalues -- -0.88296 -0.80463 -0.73394 -0.72080 -0.70658 Alpha occ. eigenvalues -- -0.62257 -0.56555 -0.55416 -0.52730 -0.52541 Alpha occ. eigenvalues -- -0.47346 -0.46503 -0.44905 -0.44149 -0.43922 Alpha occ. eigenvalues -- -0.41822 -0.41405 -0.40724 -0.39330 -0.38316 Alpha occ. eigenvalues -- -0.36724 -0.36553 -0.34036 Alpha virt. eigenvalues -- -0.11304 -0.00657 0.02309 0.03798 0.05793 Alpha virt. eigenvalues -- 0.07018 0.07304 0.07963 0.08675 0.09609 Alpha virt. eigenvalues -- 0.10189 0.11008 0.11626 0.12250 0.13568 Alpha virt. eigenvalues -- 0.14003 0.14680 0.15280 0.16665 0.17160 Alpha virt. eigenvalues -- 0.18461 0.18850 0.21038 0.22023 0.23453 Alpha virt. eigenvalues -- 0.24787 0.25226 0.26748 0.27447 0.28751 Alpha virt. eigenvalues -- 0.30306 0.30872 0.32206 0.33147 0.35976 Alpha virt. eigenvalues -- 0.36831 0.37376 0.37900 0.38353 0.38814 Alpha virt. eigenvalues -- 0.39306 0.39861 0.40305 0.41785 0.42727 Alpha virt. eigenvalues -- 0.43257 0.44464 0.44623 0.44880 0.45368 Alpha virt. eigenvalues -- 0.46037 0.46730 0.47733 0.49090 0.49540 Alpha virt. eigenvalues -- 0.50405 0.51071 0.52841 0.53743 0.54145 Alpha virt. eigenvalues -- 0.55201 0.56576 0.58975 0.59406 0.60381 Alpha virt. eigenvalues -- 0.62204 0.63732 0.66417 0.68724 0.70375 Alpha virt. eigenvalues -- 0.73521 0.74722 0.75499 0.76712 0.78919 Alpha virt. eigenvalues -- 0.79554 0.80951 0.81824 0.82787 0.83859 Alpha virt. eigenvalues -- 0.84838 0.86933 0.88372 0.89390 0.90361 Alpha virt. eigenvalues -- 0.91304 0.92800 0.94068 0.94856 0.95889 Alpha virt. eigenvalues -- 0.96928 0.97885 0.99386 1.00723 1.01773 Alpha virt. eigenvalues -- 1.04230 1.05485 1.06523 1.07136 1.08756 Alpha virt. eigenvalues -- 1.09332 1.11363 1.12832 1.13420 1.14363 Alpha virt. eigenvalues -- 1.16337 1.16792 1.18538 1.18880 1.20299 Alpha virt. eigenvalues -- 1.22161 1.22837 1.23756 1.25759 1.27202 Alpha virt. eigenvalues -- 1.28608 1.29717 1.29893 1.31779 1.33053 Alpha virt. eigenvalues -- 1.34565 1.34762 1.37933 1.38541 1.39948 Alpha virt. eigenvalues -- 1.41427 1.43094 1.43699 1.45778 1.46770 Alpha virt. eigenvalues -- 1.47681 1.49227 1.49735 1.49891 1.52187 Alpha virt. eigenvalues -- 1.53713 1.55012 1.55477 1.56492 1.57202 Alpha virt. eigenvalues -- 1.58727 1.60788 1.61211 1.61554 1.64196 Alpha virt. eigenvalues -- 1.67603 1.69029 1.69738 1.72998 1.75231 Alpha virt. eigenvalues -- 1.76895 1.79348 1.79796 1.84563 1.86871 Alpha virt. eigenvalues -- 1.88543 1.89936 1.91784 1.93889 1.94835 Alpha virt. eigenvalues -- 1.96709 1.99974 2.02016 2.03762 2.06362 Alpha virt. eigenvalues -- 2.08807 2.13406 2.14297 2.18778 2.20389 Alpha virt. eigenvalues -- 2.20593 2.23840 2.27770 2.30062 2.35542 Alpha virt. eigenvalues -- 2.37768 2.41999 2.44614 2.47205 2.47482 Alpha virt. eigenvalues -- 2.48365 2.50950 2.51945 2.54670 2.56682 Alpha virt. eigenvalues -- 2.57815 2.59774 2.60615 2.62475 2.63451 Alpha virt. eigenvalues -- 2.67373 2.68410 2.70126 2.72533 2.74062 Alpha virt. eigenvalues -- 2.74739 2.76266 2.77413 2.78639 2.80339 Alpha virt. eigenvalues -- 2.81265 2.82512 2.83151 2.84392 2.84834 Alpha virt. eigenvalues -- 2.88523 2.89246 2.90229 2.91828 2.92651 Alpha virt. eigenvalues -- 2.94680 2.95485 2.97405 2.98576 3.00912 Alpha virt. eigenvalues -- 3.01907 3.02261 3.03735 3.05471 3.06989 Alpha virt. eigenvalues -- 3.07914 3.09673 3.10844 3.11776 3.12955 Alpha virt. eigenvalues -- 3.15261 3.16064 3.19158 3.19833 3.20243 Alpha virt. eigenvalues -- 3.21151 3.22108 3.24044 3.25174 3.25909 Alpha virt. eigenvalues -- 3.26615 3.28078 3.29702 3.30176 3.31027 Alpha virt. eigenvalues -- 3.31598 3.33723 3.34871 3.35723 3.37526 Alpha virt. eigenvalues -- 3.38046 3.38294 3.39406 3.40924 3.42683 Alpha virt. eigenvalues -- 3.44357 3.45952 3.46594 3.47389 3.50194 Alpha virt. eigenvalues -- 3.50475 3.52365 3.52420 3.53420 3.55095 Alpha virt. eigenvalues -- 3.55460 3.56106 3.58093 3.60354 3.60812 Alpha virt. eigenvalues -- 3.63176 3.64682 3.65737 3.66687 3.67715 Alpha virt. eigenvalues -- 3.69273 3.70453 3.71384 3.73156 3.74849 Alpha virt. eigenvalues -- 3.75296 3.76848 3.77650 3.79742 3.82757 Alpha virt. eigenvalues -- 3.83225 3.86597 3.87498 3.90253 3.90879 Alpha virt. eigenvalues -- 3.91306 3.93645 3.95254 3.96060 3.96321 Alpha virt. eigenvalues -- 3.98094 3.98624 4.00144 4.00972 4.03910 Alpha virt. eigenvalues -- 4.04959 4.06162 4.08154 4.08635 4.09604 Alpha virt. eigenvalues -- 4.09830 4.10495 4.11455 4.12180 4.13513 Alpha virt. eigenvalues -- 4.13597 4.14591 4.16519 4.16786 4.17490 Alpha virt. eigenvalues -- 4.18249 4.18852 4.19851 4.21167 4.23118 Alpha virt. eigenvalues -- 4.24468 4.26177 4.26213 4.29794 4.32256 Alpha virt. eigenvalues -- 4.33602 4.36427 4.36918 4.37983 4.40722 Alpha virt. eigenvalues -- 4.43422 4.47043 4.48575 4.50574 4.52576 Alpha virt. eigenvalues -- 4.54768 4.55249 4.58176 4.58653 4.61943 Alpha virt. eigenvalues -- 4.64090 4.64514 4.65312 4.66174 4.67919 Alpha virt. eigenvalues -- 4.69513 4.69888 4.71874 4.73105 4.74906 Alpha virt. eigenvalues -- 4.75675 4.77365 4.80061 4.80424 4.81360 Alpha virt. eigenvalues -- 4.83509 4.85848 4.88101 4.93960 4.98474 Alpha virt. eigenvalues -- 5.01491 5.06432 5.10122 5.12232 5.14127 Alpha virt. eigenvalues -- 5.16850 5.17729 5.19748 5.20621 5.22569 Alpha virt. eigenvalues -- 5.22932 5.23775 5.24587 5.28741 5.31162 Alpha virt. eigenvalues -- 5.32741 5.33591 5.35422 5.36608 5.37728 Alpha virt. eigenvalues -- 5.38702 5.41469 5.41821 5.42199 5.44571 Alpha virt. eigenvalues -- 5.47380 5.48634 5.50462 5.54028 5.56460 Alpha virt. eigenvalues -- 5.58660 5.61101 5.63375 5.64554 5.65414 Alpha virt. eigenvalues -- 5.68599 5.69837 5.70495 5.74389 5.75860 Alpha virt. eigenvalues -- 5.91525 5.98169 6.10568 6.11927 6.37704 Alpha virt. eigenvalues -- 6.39958 6.41536 6.52437 6.53336 6.54735 Alpha virt. eigenvalues -- 6.61598 6.71390 6.74864 6.77539 6.81406 Alpha virt. eigenvalues -- 6.87549 7.02148 7.35994 7.37202 7.39006 Alpha virt. eigenvalues -- 7.44537 7.66033 22.84290 23.08116 23.55512 Alpha virt. eigenvalues -- 23.64220 23.66219 23.82044 43.72227 44.07635 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961647 0.267700 0.308195 -0.037115 -0.043395 -0.013307 2 C 0.267700 4.892691 -0.022834 0.010161 -0.001037 -0.016441 3 C 0.308195 -0.022834 4.903795 0.411761 0.419120 0.404972 4 H -0.037115 0.010161 0.411761 0.563970 -0.019144 -0.021332 5 H -0.043395 -0.001037 0.419120 -0.019144 0.543443 -0.018224 6 H -0.013307 -0.016441 0.404972 -0.021332 -0.018224 0.557309 7 C 0.321193 -0.049722 -0.053034 -0.009664 -0.006504 0.008608 8 H -0.007611 -0.021675 0.008142 0.000053 -0.000111 -0.000379 9 H -0.043885 -0.004929 -0.006839 -0.000328 0.003072 0.000034 10 H -0.043237 0.013283 -0.009024 0.002927 0.000380 0.000109 11 C 0.285096 0.002579 -0.037741 -0.008174 0.006878 -0.006658 12 H -0.038914 0.006121 -0.008709 0.003705 0.000201 -0.000820 13 H -0.030148 -0.000101 -0.004508 0.000128 -0.000262 0.002163 14 H -0.026947 -0.006385 0.007930 -0.000009 -0.000347 -0.000128 15 C -0.038901 0.305310 -0.016500 -0.000019 -0.001844 0.001406 16 H -0.002833 -0.015266 0.000819 0.000093 -0.000384 -0.000989 17 H 0.004534 -0.026208 0.000745 0.000001 -0.000069 0.000204 18 H 0.014630 -0.044210 -0.008423 0.000289 0.000004 -0.000677 19 O -0.008574 0.026282 -0.009025 0.000157 0.008635 0.000196 20 H 0.001058 -0.002444 0.000212 -0.000030 -0.000715 0.000004 21 H -0.000533 -0.002530 0.000614 -0.000022 -0.000412 -0.000012 22 O -0.071097 0.422637 0.002287 -0.000164 0.000183 -0.000076 23 H 0.011653 -0.034765 -0.000599 0.000032 -0.000020 -0.000012 7 8 9 10 11 12 1 C 0.321193 -0.007611 -0.043885 -0.043237 0.285096 -0.038914 2 C -0.049722 -0.021675 -0.004929 0.013283 0.002579 0.006121 3 C -0.053034 0.008142 -0.006839 -0.009024 -0.037741 -0.008709 4 H -0.009664 0.000053 -0.000328 0.002927 -0.008174 0.003705 5 H -0.006504 -0.000111 0.003072 0.000380 0.006878 0.000201 6 H 0.008608 -0.000379 0.000034 0.000109 -0.006658 -0.000820 7 C 4.916132 0.402067 0.407529 0.414558 -0.039677 -0.004473 8 H 0.402067 0.555196 -0.020159 -0.019638 -0.007886 0.000169 9 H 0.407529 -0.020159 0.557160 -0.016409 0.006327 -0.000245 10 H 0.414558 -0.019638 -0.016409 0.556515 -0.005884 0.001620 11 C -0.039677 -0.007886 0.006327 -0.005884 4.891964 0.410902 12 H -0.004473 0.000169 -0.000245 0.001620 0.410902 0.553400 13 H 0.007827 -0.000020 -0.000337 0.000068 0.402141 -0.017059 14 H -0.011082 0.003551 0.000102 -0.000455 0.414417 -0.019148 15 C 0.002602 -0.000953 0.002963 -0.000005 -0.007014 -0.000440 16 H 0.000122 -0.000008 -0.000376 -0.000030 0.001515 -0.000011 17 H -0.000445 0.000000 -0.000021 0.000017 -0.001172 0.000064 18 H 0.000711 -0.000023 -0.000100 -0.000048 -0.002314 0.000070 19 O -0.011658 -0.000300 0.019942 0.000474 -0.000269 -0.000001 20 H -0.000739 -0.000007 0.000560 0.000008 0.000008 -0.000001 21 H -0.000475 0.000031 0.000487 0.000009 0.000005 -0.000001 22 O -0.000777 0.006919 0.000090 0.000123 -0.001619 0.000057 23 H -0.000471 -0.000242 -0.000194 0.000011 -0.000431 0.000055 13 14 15 16 17 18 1 C -0.030148 -0.026947 -0.038901 -0.002833 0.004534 0.014630 2 C -0.000101 -0.006385 0.305310 -0.015266 -0.026208 -0.044210 3 C -0.004508 0.007930 -0.016500 0.000819 0.000745 -0.008423 4 H 0.000128 -0.000009 -0.000019 0.000093 0.000001 0.000289 5 H -0.000262 -0.000347 -0.001844 -0.000384 -0.000069 0.000004 6 H 0.002163 -0.000128 0.001406 -0.000989 0.000204 -0.000677 7 C 0.007827 -0.011082 0.002602 0.000122 -0.000445 0.000711 8 H -0.000020 0.003551 -0.000953 -0.000008 0.000000 -0.000023 9 H -0.000337 0.000102 0.002963 -0.000376 -0.000021 -0.000100 10 H 0.000068 -0.000455 -0.000005 -0.000030 0.000017 -0.000048 11 C 0.402141 0.414417 -0.007014 0.001515 -0.001172 -0.002314 12 H -0.017059 -0.019148 -0.000440 -0.000011 0.000064 0.000070 13 H 0.539584 -0.016924 -0.002701 0.000117 -0.000553 0.000441 14 H -0.016924 0.531195 0.000847 -0.000034 0.000089 -0.000103 15 C -0.002701 0.000847 4.860159 0.366524 0.404138 0.412647 16 H 0.000117 -0.000034 0.366524 0.492931 -0.009457 -0.009591 17 H -0.000553 0.000089 0.404138 -0.009457 0.516598 -0.016885 18 H 0.000441 -0.000103 0.412647 -0.009591 -0.016885 0.524443 19 O 0.000006 -0.000012 -0.023954 0.021370 0.000218 0.000542 20 H -0.000000 0.000000 0.001590 -0.001212 -0.000016 -0.000022 21 H -0.000000 0.000001 0.002097 -0.001459 -0.000050 -0.000029 22 O 0.000198 0.002106 -0.046699 -0.001709 -0.004218 0.003151 23 H -0.000033 -0.000188 -0.009018 0.000566 0.005135 0.000520 19 20 21 22 23 1 C -0.008574 0.001058 -0.000533 -0.071097 0.011653 2 C 0.026282 -0.002444 -0.002530 0.422637 -0.034765 3 C -0.009025 0.000212 0.000614 0.002287 -0.000599 4 H 0.000157 -0.000030 -0.000022 -0.000164 0.000032 5 H 0.008635 -0.000715 -0.000412 0.000183 -0.000020 6 H 0.000196 0.000004 -0.000012 -0.000076 -0.000012 7 C -0.011658 -0.000739 -0.000475 -0.000777 -0.000471 8 H -0.000300 -0.000007 0.000031 0.006919 -0.000242 9 H 0.019942 0.000560 0.000487 0.000090 -0.000194 10 H 0.000474 0.000008 0.000009 0.000123 0.000011 11 C -0.000269 0.000008 0.000005 -0.001619 -0.000431 12 H -0.000001 -0.000001 -0.000001 0.000057 0.000055 13 H 0.000006 -0.000000 -0.000000 0.000198 -0.000033 14 H -0.000012 0.000000 0.000001 0.002106 -0.000188 15 C -0.023954 0.001590 0.002097 -0.046699 -0.009018 16 H 0.021370 -0.001212 -0.001459 -0.001709 0.000566 17 H 0.000218 -0.000016 -0.000050 -0.004218 0.005135 18 H 0.000542 -0.000022 -0.000029 0.003151 0.000520 19 O 7.775991 0.314049 0.311394 -0.007267 0.000334 20 H 0.314049 0.470778 -0.012296 0.000418 0.000006 21 H 0.311394 -0.012296 0.465811 0.001980 -0.000205 22 O -0.007267 0.000418 0.001980 7.506482 0.322627 23 H 0.000334 0.000006 -0.000205 0.322627 0.435817 Mulliken charges: 1 1 C 0.230790 2 C 0.301786 3 C -0.291354 4 H 0.102724 5 H 0.110554 6 H 0.104050 7 C -0.292627 8 H 0.102886 9 H 0.095555 10 H 0.104630 11 C -0.302994 12 H 0.113461 13 H 0.119972 14 H 0.121524 15 C -0.212234 16 H 0.159302 17 H 0.127352 18 H 0.124977 19 O -0.418530 20 H 0.228792 21 H 0.235596 22 O -0.135632 23 H 0.269422 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230790 2 C 0.301786 3 C 0.025974 7 C 0.010443 11 C 0.051962 15 C 0.199398 19 O 0.045857 22 O 0.133790 Electronic spatial extent (au): = 1123.9002 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4099 Y= -4.2448 Z= -0.9638 Tot= 4.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0214 YY= -33.8905 ZZ= -43.7376 XY= -0.0960 XZ= 3.0536 YZ= 3.8159 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5284 YY= 3.6593 ZZ= -6.1878 XY= -0.0960 XZ= 3.0536 YZ= 3.8159 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.4577 YYY= -20.4440 ZZZ= 11.9160 XYY= 2.5948 XXY= 8.1426 XXZ= -2.8325 XZZ= -4.2447 YZZ= -6.5651 YYZ= -5.2036 XYZ= -6.0481 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.3232 YYYY= -397.1750 ZZZZ= -325.1622 XXXY= -61.0930 XXXZ= 19.1857 YYYX= -47.4552 YYYZ= 40.7367 ZZZX= 3.0215 ZZZY= 17.9569 XXYY= -176.2607 XXZZ= -130.1200 YYZZ= -114.5104 XXYZ= 17.3156 YYXZ= 7.5914 ZZXY= -11.0870 N-N= 4.347442866778D+02 E-N=-1.762374106732D+03 KE= 3.860980375753D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.269 5.036 115.198 1.447 3.187 115.196 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030581 -0.000030711 0.000017204 2 6 0.000048428 -0.000033423 -0.000059492 3 6 0.000000987 -0.000109069 0.000032799 4 1 -0.000157277 -0.000083241 0.000051518 5 1 0.000030922 -0.000285625 0.000080009 6 1 0.000116553 -0.000072651 -0.000005954 7 6 0.000037646 -0.000002747 0.000013545 8 1 0.000123180 0.000075775 0.000015731 9 1 0.000041188 -0.000081909 -0.000038878 10 1 -0.000030969 0.000014326 0.000099286 11 6 0.000369372 0.000098175 0.000088060 12 1 -0.000280576 0.000277976 -0.001126352 13 1 -0.000052892 0.001043662 0.000744849 14 1 -0.000006817 -0.000914074 0.000440019 15 6 -0.000062607 -0.000082237 -0.000071816 16 1 0.000030756 0.000274445 0.000063314 17 1 -0.000422627 -0.000101826 -0.000132160 18 1 0.000158740 -0.000235087 -0.000199904 19 8 -0.000045652 0.000048573 -0.000047127 20 1 0.000108739 -0.000080789 0.000205741 21 1 -0.000160173 0.000226146 0.000042334 22 8 0.000074830 0.000020556 -0.000086982 23 1 0.000047666 0.000033757 -0.000125744 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126352 RMS 0.000270915 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 44 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 4.39673 # OF POINTS ALONG THE PATH = 44 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.471135 0.549814 -0.102782 2 6 0 0.123226 -0.888516 -0.219506 3 6 0 0.035504 1.139591 1.245447 4 1 0 0.332221 2.186698 1.264117 5 1 0 -1.044606 1.086911 1.363373 6 1 0 0.507598 0.648665 2.093374 7 6 0 -0.086663 1.387048 -1.258281 8 1 0 0.196521 0.983700 -2.227259 9 1 0 -1.172576 1.435362 -1.201549 10 1 0 0.311960 2.396814 -1.179310 11 6 0 2.038485 0.508312 -0.183268 12 1 0 2.411841 1.431632 0.256513 13 1 0 2.471571 -0.324299 0.370821 14 1 0 2.360088 0.442382 -1.220211 15 6 0 0.084189 -1.813678 0.922689 16 1 0 -0.962859 -1.848294 1.241468 17 1 0 0.390969 -2.818484 0.637791 18 1 0 0.677228 -1.454896 1.756419 19 8 0 -2.646790 -0.633872 -0.072604 20 1 0 -3.246176 0.013743 0.311552 21 1 0 -2.998538 -0.801632 -0.952968 22 8 0 -0.059875 -1.332078 -1.403818 23 1 0 -0.194451 -2.294923 -1.442007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484405 0.000000 3 C 1.534709 2.503398 0.000000 4 H 2.137077 3.420783 1.088496 0.000000 5 H 2.176132 2.787767 1.087804 1.764946 0.000000 6 H 2.198682 2.803584 1.087595 1.756124 1.770395 7 C 1.532083 2.510239 2.518892 2.679067 2.807277 8 H 2.185652 2.746205 3.479930 3.695311 3.800484 9 H 2.166395 2.836181 2.744946 2.984699 2.591643 10 H 2.143749 3.427862 2.745266 2.452528 3.165652 11 C 1.569964 2.370793 2.540014 2.797006 3.497473 12 H 2.161720 3.293545 2.590416 2.431092 3.645681 13 H 2.233857 2.486272 2.973612 3.417587 3.916653 14 H 2.197347 2.788593 3.459662 3.650585 4.322298 15 C 2.605267 1.470393 2.971253 4.022575 3.143532 16 H 3.100688 2.057959 3.150269 4.237795 2.938872 17 H 3.449682 2.128713 4.020194 5.044560 4.223677 18 H 2.741891 2.128845 2.721078 3.690881 3.095154 19 O 3.335188 2.785572 3.475216 4.314735 2.755016 20 H 3.778550 3.528309 3.592926 4.293488 2.665507 21 H 3.819405 3.207948 4.219809 4.993950 3.570697 22 O 2.348656 1.277837 3.624479 4.433216 3.805068 23 H 3.213885 1.890346 4.367056 5.261693 4.475457 6 7 8 9 10 6 H 0.000000 7 C 3.483095 0.000000 8 H 4.344754 1.087106 0.000000 9 H 3.781322 1.088467 1.769323 0.000000 10 H 3.715476 1.088469 1.763069 1.768822 0.000000 11 C 2.747074 2.538520 2.792262 3.493884 2.745802 12 H 2.759209 2.922176 3.358185 3.869626 2.720784 13 H 2.787658 3.482419 3.692795 4.341493 3.804114 14 H 3.801857 2.623058 2.447079 3.669615 2.831308 15 C 2.759151 3.876915 4.214275 4.080209 4.711531 16 H 3.020395 4.181375 4.625626 4.098134 5.050373 17 H 3.762106 4.637857 4.764758 4.891119 5.523353 18 H 2.137120 4.212908 4.695479 4.530446 4.856706 19 O 4.035657 3.470475 3.917077 2.780207 4.377677 20 H 4.203432 3.785877 4.386175 2.934329 4.534537 21 H 4.865856 3.655482 3.875516 2.898287 4.608761 22 O 4.059030 2.723150 2.471159 2.989606 3.754105 23 H 4.653655 3.688127 3.393943 3.863880 4.726294 11 12 13 14 15 11 C 0.000000 12 H 1.088725 0.000000 13 H 1.089871 1.760661 0.000000 14 H 1.087670 1.778204 1.769635 0.000000 15 C 3.230179 4.048925 2.867473 3.855067 0.000000 16 H 4.073270 4.807977 3.856928 4.727476 1.095046 17 H 3.802107 4.721523 3.259009 4.238259 1.088538 18 H 3.077270 3.686549 2.533337 3.910499 1.084217 19 O 4.823757 5.473972 5.146851 5.248252 3.137004 20 H 5.330767 5.833231 5.728037 5.827540 3.847634 21 H 5.261178 5.976831 5.648217 5.507618 3.747737 22 O 3.046291 4.062532 3.251642 3.006433 2.380194 23 H 3.798494 4.854373 3.778542 3.750693 2.429202 16 17 18 19 20 16 H 0.000000 17 H 1.771594 0.000000 18 H 1.763469 1.786798 0.000000 19 O 2.457077 3.808565 3.881817 0.000000 20 H 3.089573 4.621337 4.431438 0.962416 0.000000 21 H 3.170968 4.252877 4.612894 0.962763 1.524851 22 O 2.842427 2.565312 3.247384 2.991948 3.860860 23 H 2.826830 2.223149 3.419854 3.263176 4.209267 21 22 23 21 H 0.000000 22 O 3.019997 0.000000 23 H 3.214340 0.972954 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1068391 1.5036329 1.3698168 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7795804373 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7451591693 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.14D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000698 -0.000403 -0.000635 Rot= 1.000000 -0.000244 0.000090 -0.000002 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1551. Iteration 1 A*A^-1 deviation from orthogonality is 1.47D-15 for 1217 929. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1551. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1554 1551. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.148299794 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.24978362D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.78D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.52D-02 3.35D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.23D-04 2.19D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.95D-07 1.08D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.51D-09 4.27D-06. 50 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.73D-12 1.37D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.58D-15 4.12D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26453 -19.15000 -10.36167 -10.23871 -10.21825 Alpha occ. eigenvalues -- -10.19839 -10.18542 -10.18107 -1.18718 -1.03494 Alpha occ. eigenvalues -- -0.88300 -0.80472 -0.73399 -0.72074 -0.70660 Alpha occ. eigenvalues -- -0.62256 -0.56561 -0.55412 -0.52735 -0.52545 Alpha occ. eigenvalues -- -0.47351 -0.46493 -0.44928 -0.44143 -0.43931 Alpha occ. eigenvalues -- -0.41806 -0.41404 -0.40723 -0.39340 -0.38326 Alpha occ. eigenvalues -- -0.36727 -0.36556 -0.34035 Alpha virt. eigenvalues -- -0.11318 -0.00656 0.02305 0.03791 0.05794 Alpha virt. eigenvalues -- 0.07000 0.07347 0.07943 0.08665 0.09619 Alpha virt. eigenvalues -- 0.10176 0.11029 0.11725 0.12273 0.13584 Alpha virt. eigenvalues -- 0.14029 0.14708 0.15302 0.16611 0.17166 Alpha virt. eigenvalues -- 0.18328 0.18872 0.20959 0.22007 0.23486 Alpha virt. eigenvalues -- 0.24777 0.25208 0.26702 0.27454 0.28795 Alpha virt. eigenvalues -- 0.30303 0.30857 0.32260 0.33128 0.35983 Alpha virt. eigenvalues -- 0.36866 0.37360 0.37909 0.38336 0.38818 Alpha virt. eigenvalues -- 0.39323 0.39882 0.40244 0.41832 0.42786 Alpha virt. eigenvalues -- 0.43240 0.44429 0.44629 0.44895 0.45397 Alpha virt. eigenvalues -- 0.45993 0.46723 0.47749 0.49060 0.49514 Alpha virt. eigenvalues -- 0.50381 0.51083 0.52761 0.53745 0.54187 Alpha virt. eigenvalues -- 0.55474 0.56584 0.58954 0.59497 0.60456 Alpha virt. eigenvalues -- 0.62185 0.63923 0.66415 0.68684 0.70346 Alpha virt. eigenvalues -- 0.73235 0.74627 0.75497 0.76682 0.78781 Alpha virt. eigenvalues -- 0.79502 0.80955 0.81651 0.82873 0.83872 Alpha virt. eigenvalues -- 0.84999 0.87180 0.88423 0.89382 0.90423 Alpha virt. eigenvalues -- 0.91375 0.92801 0.94112 0.94765 0.95870 Alpha virt. eigenvalues -- 0.96861 0.97861 0.99399 1.00670 1.01672 Alpha virt. eigenvalues -- 1.04230 1.05510 1.06383 1.07109 1.08774 Alpha virt. eigenvalues -- 1.09383 1.11411 1.12619 1.13449 1.14259 Alpha virt. eigenvalues -- 1.16253 1.16664 1.18510 1.18848 1.20230 Alpha virt. eigenvalues -- 1.22258 1.22890 1.23818 1.25875 1.27310 Alpha virt. eigenvalues -- 1.28611 1.29608 1.29943 1.31726 1.33297 Alpha virt. eigenvalues -- 1.34515 1.34687 1.37867 1.38599 1.39977 Alpha virt. eigenvalues -- 1.41427 1.43111 1.43814 1.45763 1.46931 Alpha virt. eigenvalues -- 1.47731 1.49307 1.49728 1.49888 1.52084 Alpha virt. eigenvalues -- 1.53683 1.55074 1.55435 1.56552 1.57238 Alpha virt. eigenvalues -- 1.58698 1.60716 1.61125 1.61552 1.64143 Alpha virt. eigenvalues -- 1.67785 1.69153 1.69729 1.73229 1.75298 Alpha virt. eigenvalues -- 1.76978 1.79373 1.80007 1.84685 1.86838 Alpha virt. eigenvalues -- 1.88705 1.90033 1.91795 1.94093 1.94730 Alpha virt. eigenvalues -- 1.96784 1.99949 2.02034 2.03843 2.06280 Alpha virt. eigenvalues -- 2.08941 2.13285 2.14199 2.18585 2.20371 Alpha virt. eigenvalues -- 2.20445 2.23693 2.27680 2.30165 2.35554 Alpha virt. eigenvalues -- 2.37846 2.41901 2.44574 2.47101 2.47431 Alpha virt. eigenvalues -- 2.48377 2.50986 2.52002 2.54644 2.56795 Alpha virt. eigenvalues -- 2.57836 2.59827 2.60872 2.62641 2.63398 Alpha virt. eigenvalues -- 2.67471 2.68394 2.70304 2.72562 2.74243 Alpha virt. eigenvalues -- 2.74768 2.76313 2.77402 2.78733 2.80434 Alpha virt. eigenvalues -- 2.81337 2.82503 2.83052 2.84355 2.84691 Alpha virt. eigenvalues -- 2.88423 2.89286 2.90187 2.91803 2.92506 Alpha virt. eigenvalues -- 2.94607 2.95486 2.97494 2.98729 3.01007 Alpha virt. eigenvalues -- 3.01932 3.02213 3.03655 3.05384 3.06945 Alpha virt. eigenvalues -- 3.07860 3.09732 3.10772 3.11995 3.12939 Alpha virt. eigenvalues -- 3.15146 3.16036 3.19244 3.19865 3.20314 Alpha virt. eigenvalues -- 3.21133 3.22076 3.24118 3.25197 3.25871 Alpha virt. eigenvalues -- 3.26616 3.27896 3.29789 3.30108 3.30990 Alpha virt. eigenvalues -- 3.31585 3.33642 3.34920 3.35687 3.37481 Alpha virt. eigenvalues -- 3.38055 3.38341 3.39353 3.40833 3.42668 Alpha virt. eigenvalues -- 3.44327 3.45992 3.46500 3.47335 3.50157 Alpha virt. eigenvalues -- 3.50312 3.52380 3.52665 3.53473 3.55161 Alpha virt. eigenvalues -- 3.55375 3.56211 3.58018 3.60397 3.60886 Alpha virt. eigenvalues -- 3.63198 3.64688 3.65691 3.66739 3.67770 Alpha virt. eigenvalues -- 3.69175 3.70326 3.71291 3.73511 3.74741 Alpha virt. eigenvalues -- 3.75290 3.76721 3.77656 3.79732 3.82688 Alpha virt. eigenvalues -- 3.83139 3.86622 3.87436 3.90221 3.90857 Alpha virt. eigenvalues -- 3.91288 3.93821 3.95374 3.96080 3.96329 Alpha virt. eigenvalues -- 3.98059 3.98763 4.00036 4.01163 4.03942 Alpha virt. eigenvalues -- 4.04945 4.06275 4.08188 4.08646 4.09563 Alpha virt. eigenvalues -- 4.09919 4.10484 4.11597 4.12249 4.13468 Alpha virt. eigenvalues -- 4.13509 4.14593 4.16506 4.16875 4.17547 Alpha virt. eigenvalues -- 4.18274 4.18941 4.19892 4.21081 4.23137 Alpha virt. eigenvalues -- 4.24467 4.26142 4.26357 4.29887 4.32207 Alpha virt. eigenvalues -- 4.33441 4.36461 4.36911 4.37903 4.40718 Alpha virt. eigenvalues -- 4.43505 4.47114 4.48743 4.50505 4.52488 Alpha virt. eigenvalues -- 4.54976 4.55298 4.58343 4.58770 4.61800 Alpha virt. eigenvalues -- 4.63965 4.64588 4.65351 4.66106 4.67863 Alpha virt. eigenvalues -- 4.69351 4.69951 4.71892 4.73100 4.74969 Alpha virt. eigenvalues -- 4.75962 4.77402 4.79909 4.80399 4.81308 Alpha virt. eigenvalues -- 4.83426 4.85715 4.88010 4.93940 4.98463 Alpha virt. eigenvalues -- 5.01665 5.06412 5.10119 5.12242 5.14229 Alpha virt. eigenvalues -- 5.16948 5.17804 5.19692 5.20709 5.22603 Alpha virt. eigenvalues -- 5.22874 5.23832 5.24646 5.28720 5.31264 Alpha virt. eigenvalues -- 5.32683 5.33514 5.35471 5.36572 5.37630 Alpha virt. eigenvalues -- 5.38766 5.41551 5.41695 5.42493 5.44470 Alpha virt. eigenvalues -- 5.47442 5.48596 5.50647 5.54032 5.56390 Alpha virt. eigenvalues -- 5.58645 5.61134 5.63373 5.64598 5.65464 Alpha virt. eigenvalues -- 5.68593 5.69862 5.70482 5.74435 5.75821 Alpha virt. eigenvalues -- 5.91496 5.98234 6.10521 6.11918 6.37698 Alpha virt. eigenvalues -- 6.39968 6.41544 6.52460 6.53356 6.54734 Alpha virt. eigenvalues -- 6.61626 6.71381 6.74800 6.77494 6.81445 Alpha virt. eigenvalues -- 6.87528 7.02154 7.35984 7.37215 7.38994 Alpha virt. eigenvalues -- 7.44527 7.66020 22.84353 23.08241 23.55725 Alpha virt. eigenvalues -- 23.64097 23.65968 23.82311 43.72242 44.07607 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961905 0.267518 0.308226 -0.037191 -0.043678 -0.012832 2 C 0.267518 4.892538 -0.023060 0.010133 -0.000837 -0.016632 3 C 0.308226 -0.023060 4.904331 0.411906 0.419185 0.404687 4 H -0.037191 0.010133 0.411906 0.563678 -0.019084 -0.021259 5 H -0.043678 -0.000837 0.419185 -0.019084 0.543181 -0.018292 6 H -0.012832 -0.016632 0.404687 -0.021259 -0.018292 0.557664 7 C 0.321213 -0.049673 -0.052954 -0.009648 -0.006450 0.008585 8 H -0.007549 -0.021750 0.008152 0.000055 -0.000113 -0.000379 9 H -0.043714 -0.004955 -0.006827 -0.000328 0.003073 0.000033 10 H -0.043118 0.013262 -0.009080 0.002944 0.000382 0.000112 11 C 0.285794 0.002308 -0.038264 -0.008097 0.006895 -0.006814 12 H -0.039041 0.006335 -0.008577 0.003724 0.000186 -0.000797 13 H -0.029355 -0.000497 -0.004901 0.000125 -0.000254 0.002259 14 H -0.026718 -0.006548 0.008000 -0.000023 -0.000348 -0.000124 15 C -0.038778 0.305568 -0.016206 -0.000030 -0.001885 0.001501 16 H -0.003143 -0.015023 0.000830 0.000095 -0.000399 -0.001017 17 H 0.004678 -0.026273 0.000716 0.000002 -0.000070 0.000206 18 H 0.014506 -0.044199 -0.008364 0.000283 0.000007 -0.000714 19 O -0.008432 0.026052 -0.009084 0.000154 0.008676 0.000200 20 H 0.001079 -0.002442 0.000222 -0.000030 -0.000718 0.000004 21 H -0.000515 -0.002508 0.000618 -0.000022 -0.000412 -0.000012 22 O -0.071030 0.422698 0.002291 -0.000164 0.000186 -0.000078 23 H 0.011632 -0.034696 -0.000601 0.000032 -0.000019 -0.000012 7 8 9 10 11 12 1 C 0.321213 -0.007549 -0.043714 -0.043118 0.285794 -0.039041 2 C -0.049673 -0.021750 -0.004955 0.013262 0.002308 0.006335 3 C -0.052954 0.008152 -0.006827 -0.009080 -0.038264 -0.008577 4 H -0.009648 0.000055 -0.000328 0.002944 -0.008097 0.003724 5 H -0.006450 -0.000113 0.003073 0.000382 0.006895 0.000186 6 H 0.008585 -0.000379 0.000033 0.000112 -0.006814 -0.000797 7 C 4.916659 0.402168 0.407310 0.414511 -0.040472 -0.004872 8 H 0.402168 0.554933 -0.020127 -0.019593 -0.007925 0.000168 9 H 0.407310 -0.020127 0.556896 -0.016423 0.006361 -0.000235 10 H 0.414511 -0.019593 -0.016423 0.556902 -0.006015 0.001703 11 C -0.040472 -0.007925 0.006361 -0.006015 4.893464 0.411100 12 H -0.004872 0.000168 -0.000235 0.001703 0.411100 0.553134 13 H 0.007938 -0.000030 -0.000337 0.000067 0.402501 -0.017146 14 H -0.010906 0.003608 0.000083 -0.000443 0.414087 -0.018967 15 C 0.002533 -0.000960 0.002970 -0.000004 -0.007185 -0.000433 16 H 0.000136 -0.000009 -0.000378 -0.000031 0.001542 -0.000011 17 H -0.000447 0.000001 -0.000021 0.000017 -0.001143 0.000062 18 H 0.000713 -0.000023 -0.000101 -0.000048 -0.002291 0.000071 19 O -0.011839 -0.000290 0.020051 0.000473 -0.000274 -0.000001 20 H -0.000733 -0.000007 0.000550 0.000008 0.000008 -0.000001 21 H -0.000481 0.000031 0.000490 0.000009 0.000006 -0.000001 22 O -0.000675 0.006877 0.000083 0.000123 -0.001923 0.000049 23 H -0.000471 -0.000239 -0.000195 0.000010 -0.000401 0.000055 13 14 15 16 17 18 1 C -0.029355 -0.026718 -0.038778 -0.003143 0.004678 0.014506 2 C -0.000497 -0.006548 0.305568 -0.015023 -0.026273 -0.044199 3 C -0.004901 0.008000 -0.016206 0.000830 0.000716 -0.008364 4 H 0.000125 -0.000023 -0.000030 0.000095 0.000002 0.000283 5 H -0.000254 -0.000348 -0.001885 -0.000399 -0.000070 0.000007 6 H 0.002259 -0.000124 0.001501 -0.001017 0.000206 -0.000714 7 C 0.007938 -0.010906 0.002533 0.000136 -0.000447 0.000713 8 H -0.000030 0.003608 -0.000960 -0.000009 0.000001 -0.000023 9 H -0.000337 0.000083 0.002970 -0.000378 -0.000021 -0.000101 10 H 0.000067 -0.000443 -0.000004 -0.000031 0.000017 -0.000048 11 C 0.402501 0.414087 -0.007185 0.001542 -0.001143 -0.002291 12 H -0.017146 -0.018967 -0.000433 -0.000011 0.000062 0.000071 13 H 0.538691 -0.016841 -0.002673 0.000108 -0.000506 0.000471 14 H -0.016841 0.530527 0.000911 -0.000034 0.000085 -0.000108 15 C -0.002673 0.000911 4.858422 0.366532 0.404228 0.412638 16 H 0.000108 -0.000034 0.366532 0.493283 -0.009524 -0.009607 17 H -0.000506 0.000085 0.404228 -0.009524 0.517178 -0.016871 18 H 0.000471 -0.000108 0.412638 -0.009607 -0.016871 0.524305 19 O 0.000006 -0.000011 -0.023851 0.021308 0.000192 0.000562 20 H -0.000000 0.000000 0.001567 -0.001213 -0.000015 -0.000023 21 H -0.000000 0.000001 0.002093 -0.001451 -0.000049 -0.000030 22 O 0.000226 0.002215 -0.046626 -0.001661 -0.004263 0.003137 23 H -0.000030 -0.000206 -0.009123 0.000569 0.005179 0.000521 19 20 21 22 23 1 C -0.008432 0.001079 -0.000515 -0.071030 0.011632 2 C 0.026052 -0.002442 -0.002508 0.422698 -0.034696 3 C -0.009084 0.000222 0.000618 0.002291 -0.000601 4 H 0.000154 -0.000030 -0.000022 -0.000164 0.000032 5 H 0.008676 -0.000718 -0.000412 0.000186 -0.000019 6 H 0.000200 0.000004 -0.000012 -0.000078 -0.000012 7 C -0.011839 -0.000733 -0.000481 -0.000675 -0.000471 8 H -0.000290 -0.000007 0.000031 0.006877 -0.000239 9 H 0.020051 0.000550 0.000490 0.000083 -0.000195 10 H 0.000473 0.000008 0.000009 0.000123 0.000010 11 C -0.000274 0.000008 0.000006 -0.001923 -0.000401 12 H -0.000001 -0.000001 -0.000001 0.000049 0.000055 13 H 0.000006 -0.000000 -0.000000 0.000226 -0.000030 14 H -0.000011 0.000000 0.000001 0.002215 -0.000206 15 C -0.023851 0.001567 0.002093 -0.046626 -0.009123 16 H 0.021308 -0.001213 -0.001451 -0.001661 0.000569 17 H 0.000192 -0.000015 -0.000049 -0.004263 0.005179 18 H 0.000562 -0.000023 -0.000030 0.003137 0.000521 19 O 7.775992 0.314019 0.311521 -0.007188 0.000342 20 H 0.314019 0.470767 -0.012320 0.000415 0.000005 21 H 0.311521 -0.012320 0.465729 0.001942 -0.000204 22 O -0.007188 0.000415 0.001942 7.505893 0.322642 23 H 0.000342 0.000005 -0.000204 0.322642 0.435799 Mulliken charges: 1 1 C 0.228542 2 C 0.302684 3 C -0.291247 4 H 0.102746 5 H 0.110790 6 H 0.103712 7 C -0.292146 8 H 0.103002 9 H 0.095740 10 H 0.104231 11 C -0.303263 12 H 0.113495 13 H 0.120179 14 H 0.121760 15 C -0.211209 16 H 0.159096 17 H 0.126637 18 H 0.125167 19 O -0.418578 20 H 0.228858 21 H 0.235565 22 O -0.135172 23 H 0.269411 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228542 2 C 0.302684 3 C 0.026001 7 C 0.010827 11 C 0.052172 15 C 0.199691 19 O 0.045844 22 O 0.134239 APT charges: 1 1 C 0.181132 2 C 0.060455 3 C -1.001972 4 H 0.423786 5 H 0.274795 6 H 0.340266 7 C -1.032405 8 H 0.355168 9 H 0.254963 10 H 0.438533 11 C -1.101378 12 H 0.423650 13 H 0.326704 14 H 0.408209 15 C -0.958675 16 H 0.332651 17 H 0.534893 18 H 0.326790 19 O -1.114309 20 H 0.578452 21 H 0.574687 22 O -0.356262 23 H 0.729868 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.181132 2 C 0.060455 3 C 0.036874 7 C 0.016260 11 C 0.057185 15 C 0.235659 19 O 0.038830 22 O 0.373606 Electronic spatial extent (au): = 1123.9562 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4204 Y= -4.2427 Z= -0.9581 Tot= 4.5756 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0118 YY= -33.9028 ZZ= -43.7174 XY= -0.0988 XZ= 3.0214 YZ= 3.8178 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5322 YY= 3.6412 ZZ= -6.1734 XY= -0.0988 XZ= 3.0214 YZ= 3.8178 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.6540 YYY= -20.3325 ZZZ= 11.9471 XYY= 2.6210 XXY= 8.1684 XXZ= -2.7350 XZZ= -4.3186 YZZ= -6.6371 YYZ= -5.2113 XYZ= -6.0250 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -391.1749 YYYY= -396.8522 ZZZZ= -325.2452 XXXY= -61.1202 XXXZ= 19.1043 YYYX= -47.4589 YYYZ= 40.7221 ZZZX= 3.1008 ZZZY= 17.9744 XXYY= -176.4729 XXZZ= -129.9584 YYZZ= -114.4799 XXYZ= 17.1819 YYXZ= 7.5261 ZZXY= -11.2857 N-N= 4.347451591693D+02 E-N=-1.762377327923D+03 KE= 3.860983846585D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.186 5.034 115.186 1.432 3.187 115.278 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024422 -0.000027291 0.000018844 2 6 0.000042652 -0.000036558 -0.000060493 3 6 0.000000903 -0.000099999 0.000032614 4 1 -0.000136146 -0.000078574 0.000055327 5 1 0.000028007 -0.000254888 0.000074815 6 1 0.000104278 -0.000072142 -0.000005658 7 6 0.000031013 -0.000001181 0.000014118 8 1 0.000119253 0.000076436 0.000018588 9 1 0.000036416 -0.000082583 -0.000038767 10 1 -0.000039431 0.000015279 0.000099128 11 6 0.000364732 0.000086083 0.000082936 12 1 -0.000268000 0.000211768 -0.001083618 13 1 -0.000067548 0.001021413 0.000678510 14 1 -0.000009261 -0.000859385 0.000462576 15 6 -0.000059265 -0.000082919 -0.000066454 16 1 0.000044532 0.000264133 0.000066156 17 1 -0.000412977 -0.000089236 -0.000130516 18 1 0.000156184 -0.000237046 -0.000200847 19 8 -0.000042672 0.000052093 -0.000044857 20 1 0.000100314 -0.000082952 0.000192196 21 1 -0.000142524 0.000219632 0.000039892 22 8 0.000071879 0.000022854 -0.000083405 23 1 0.000053238 0.000035065 -0.000121083 ------------------------------------------------------------------- Cartesian Forces: Max 0.001083618 RMS 0.000259487 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 45 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 4.49655 # OF POINTS ALONG THE PATH = 45 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472033 0.549066 -0.102609 2 6 0 0.124232 -0.889271 -0.221073 3 6 0 0.035711 1.136774 1.246314 4 1 0 0.328852 2.184855 1.265565 5 1 0 -1.044073 1.080386 1.365323 6 1 0 0.510284 0.646659 2.093372 7 6 0 -0.085704 1.386945 -1.257761 8 1 0 0.199774 0.985656 -2.226912 9 1 0 -1.171777 1.433024 -1.202625 10 1 0 0.310840 2.397341 -1.176639 11 6 0 2.038749 0.510306 -0.182345 12 1 0 2.407901 1.446431 0.232589 13 1 0 2.473343 -0.305578 0.394178 14 1 0 2.361792 0.418989 -1.216712 15 6 0 0.082977 -1.815031 0.920320 16 1 0 -0.962889 -1.841203 1.243696 17 1 0 0.380325 -2.822143 0.633895 18 1 0 0.682127 -1.460905 1.751750 19 8 0 -2.646750 -0.633093 -0.073326 20 1 0 -3.244331 0.012343 0.317189 21 1 0 -3.002550 -0.796012 -0.952939 22 8 0 -0.057881 -1.331421 -1.405991 23 1 0 -0.192984 -2.294118 -1.445260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484524 0.000000 3 C 1.534722 2.503182 0.000000 4 H 2.137336 3.420850 1.088475 0.000000 5 H 2.176167 2.785882 1.087785 1.764860 0.000000 6 H 2.198481 2.804421 1.087630 1.756197 1.770367 7 C 1.532152 2.509971 2.519469 2.678748 2.809452 8 H 2.185727 2.746715 3.480382 3.694880 3.802668 9 H 2.166455 2.834808 2.746469 2.984811 2.595192 10 H 2.143746 3.427791 2.745074 2.451496 3.167291 11 C 1.569223 2.371853 2.538837 2.797196 3.496292 12 H 2.159909 3.297947 2.598233 2.436135 3.651466 13 H 2.232141 2.497509 2.957797 3.400060 3.903362 14 H 2.197575 2.776601 3.463000 3.662353 4.324843 15 C 2.605130 1.470208 2.970128 4.022281 3.138743 16 H 3.095953 2.057562 3.140948 4.228265 2.925246 17 H 3.451942 2.128979 4.020801 5.046949 4.218249 18 H 2.742767 2.128390 2.724198 3.694963 3.096329 19 O 3.335440 2.786718 3.474115 4.311342 2.752143 20 H 3.778315 3.528435 3.589748 4.287991 2.660909 21 H 3.821651 3.212645 4.219408 4.990548 3.568030 22 O 2.348584 1.277768 3.624289 4.432942 3.803889 23 H 3.213823 1.890199 4.366680 5.261377 4.473366 6 7 8 9 10 6 H 0.000000 7 C 3.483291 0.000000 8 H 4.344674 1.087099 0.000000 9 H 3.783027 1.088447 1.769309 0.000000 10 H 3.714517 1.088452 1.763028 1.768823 0.000000 11 C 2.744756 2.537385 2.790707 3.492830 2.745031 12 H 2.775445 2.905642 3.337258 3.856697 2.699597 13 H 2.765432 3.484574 3.702231 4.342743 3.801270 14 H 3.799549 2.632273 2.452741 3.676218 2.849893 15 C 2.760174 3.876228 4.214565 4.078133 4.710970 16 H 3.013577 4.177043 4.624721 4.092516 5.044370 17 H 3.765575 4.638100 4.766146 4.887564 5.525023 18 H 2.141977 4.213903 4.695538 4.532121 4.857920 19 O 4.037227 3.470215 3.919308 2.778435 4.375862 20 H 4.201704 3.787733 4.391087 2.936605 4.534201 21 H 4.868399 3.655982 3.879719 2.895285 4.607179 22 O 4.059699 2.722547 2.471668 2.987354 3.753962 23 H 4.654532 3.687396 3.394430 3.861152 4.726075 11 12 13 14 15 11 C 0.000000 12 H 1.088473 0.000000 13 H 1.089456 1.760661 0.000000 14 H 1.087479 1.777143 1.769860 0.000000 15 C 3.232353 4.063912 2.875609 3.840670 0.000000 16 H 4.070997 4.815922 3.858435 4.713341 1.095031 17 H 3.810753 4.742662 3.281965 4.225624 1.088453 18 H 3.076820 3.706582 2.527101 3.894489 1.084279 19 O 4.824225 5.474258 5.151813 5.244015 3.136195 20 H 5.329957 5.831938 5.727024 5.826391 3.843702 21 H 5.264501 5.975534 5.660446 5.506538 3.750730 22 O 3.047150 4.059740 3.271094 2.992420 2.380219 23 H 3.800050 4.855048 3.800937 3.733640 2.429330 16 17 18 19 20 16 H 0.000000 17 H 1.771531 0.000000 18 H 1.763185 1.787079 0.000000 19 O 2.455497 3.802010 3.885562 0.000000 20 H 3.082050 4.612239 4.432324 0.962389 0.000000 21 H 3.174563 4.250540 4.618903 0.962734 1.524835 22 O 2.846008 2.564257 3.245876 2.994312 3.863744 23 H 2.833438 2.220446 3.417738 3.265298 4.211497 21 22 23 21 H 0.000000 22 O 3.027044 0.000000 23 H 3.221856 0.972924 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1070549 1.5032492 1.3699246 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7871725465 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7527480404 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32134. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.17D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000664 -0.000372 -0.000614 Rot= 1.000000 -0.000257 0.000085 0.000005 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7244748. Iteration 1 A*A^-1 deviation from unit magnitude is 1.05D-14 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1539 663. Iteration 1 A^-1*A deviation from unit magnitude is 1.05D-14 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 1.33D-15 for 1493 690. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.148494899 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25139634D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26462 -19.14999 -10.36167 -10.23868 -10.21830 Alpha occ. eigenvalues -- -10.19822 -10.18543 -10.18106 -1.18727 -1.03495 Alpha occ. eigenvalues -- -0.88304 -0.80482 -0.73404 -0.72073 -0.70663 Alpha occ. eigenvalues -- -0.62257 -0.56567 -0.55410 -0.52741 -0.52550 Alpha occ. eigenvalues -- -0.47358 -0.46483 -0.44952 -0.44137 -0.43941 Alpha occ. eigenvalues -- -0.41792 -0.41404 -0.40722 -0.39352 -0.38336 Alpha occ. eigenvalues -- -0.36731 -0.36558 -0.34034 Alpha virt. eigenvalues -- -0.11330 -0.00656 0.02301 0.03785 0.05796 Alpha virt. eigenvalues -- 0.06979 0.07395 0.07925 0.08657 0.09632 Alpha virt. eigenvalues -- 0.10159 0.11050 0.11816 0.12314 0.13599 Alpha virt. eigenvalues -- 0.14058 0.14738 0.15326 0.16549 0.17173 Alpha virt. eigenvalues -- 0.18195 0.18895 0.20883 0.21991 0.23516 Alpha virt. eigenvalues -- 0.24767 0.25190 0.26658 0.27465 0.28837 Alpha virt. eigenvalues -- 0.30300 0.30847 0.32312 0.33112 0.35988 Alpha virt. eigenvalues -- 0.36894 0.37351 0.37927 0.38319 0.38826 Alpha virt. eigenvalues -- 0.39343 0.39898 0.40192 0.41882 0.42851 Alpha virt. eigenvalues -- 0.43223 0.44394 0.44632 0.44899 0.45439 Alpha virt. eigenvalues -- 0.45950 0.46719 0.47768 0.49032 0.49486 Alpha virt. eigenvalues -- 0.50357 0.51095 0.52678 0.53746 0.54228 Alpha virt. eigenvalues -- 0.55782 0.56599 0.58928 0.59593 0.60543 Alpha virt. eigenvalues -- 0.62176 0.64125 0.66409 0.68643 0.70311 Alpha virt. eigenvalues -- 0.72935 0.74528 0.75511 0.76635 0.78636 Alpha virt. eigenvalues -- 0.79461 0.80945 0.81478 0.82967 0.83895 Alpha virt. eigenvalues -- 0.85131 0.87467 0.88524 0.89391 0.90480 Alpha virt. eigenvalues -- 0.91468 0.92826 0.94139 0.94677 0.95860 Alpha virt. eigenvalues -- 0.96796 0.97834 0.99414 1.00606 1.01583 Alpha virt. eigenvalues -- 1.04216 1.05498 1.06233 1.07102 1.08787 Alpha virt. eigenvalues -- 1.09413 1.11447 1.12405 1.13481 1.14162 Alpha virt. eigenvalues -- 1.16176 1.16545 1.18467 1.18828 1.20182 Alpha virt. eigenvalues -- 1.22347 1.22955 1.23903 1.25999 1.27412 Alpha virt. eigenvalues -- 1.28600 1.29510 1.30005 1.31682 1.33529 Alpha virt. eigenvalues -- 1.34359 1.34723 1.37783 1.38658 1.40037 Alpha virt. eigenvalues -- 1.41429 1.43146 1.43939 1.45745 1.47113 Alpha virt. eigenvalues -- 1.47795 1.49391 1.49722 1.49914 1.51996 Alpha virt. eigenvalues -- 1.53668 1.55089 1.55439 1.56600 1.57285 Alpha virt. eigenvalues -- 1.58678 1.60620 1.61029 1.61573 1.64111 Alpha virt. eigenvalues -- 1.67977 1.69270 1.69724 1.73461 1.75361 Alpha virt. eigenvalues -- 1.77064 1.79397 1.80225 1.84792 1.86813 Alpha virt. eigenvalues -- 1.88839 1.90127 1.91821 1.94276 1.94677 Alpha virt. eigenvalues -- 1.96863 1.99924 2.02051 2.03924 2.06197 Alpha virt. eigenvalues -- 2.09071 2.13167 2.14109 2.18343 2.20190 Alpha virt. eigenvalues -- 2.20484 2.23564 2.27569 2.30297 2.35566 Alpha virt. eigenvalues -- 2.37925 2.41800 2.44530 2.47018 2.47402 Alpha virt. eigenvalues -- 2.48417 2.51018 2.52038 2.54627 2.56897 Alpha virt. eigenvalues -- 2.57859 2.59885 2.61111 2.62815 2.63369 Alpha virt. eigenvalues -- 2.67556 2.68367 2.70449 2.72576 2.74364 Alpha virt. eigenvalues -- 2.74887 2.76342 2.77404 2.78863 2.80499 Alpha virt. eigenvalues -- 2.81422 2.82467 2.83024 2.84320 2.84625 Alpha virt. eigenvalues -- 2.88329 2.89356 2.90158 2.91757 2.92390 Alpha virt. eigenvalues -- 2.94551 2.95487 2.97586 2.98871 3.01120 Alpha virt. eigenvalues -- 3.01919 3.02194 3.03560 3.05304 3.06903 Alpha virt. eigenvalues -- 3.07794 3.09791 3.10705 3.12187 3.12970 Alpha virt. eigenvalues -- 3.15057 3.16014 3.19322 3.19892 3.20388 Alpha virt. eigenvalues -- 3.21094 3.22054 3.24224 3.25251 3.25841 Alpha virt. eigenvalues -- 3.26626 3.27733 3.29862 3.30041 3.30984 Alpha virt. eigenvalues -- 3.31589 3.33570 3.34973 3.35657 3.37425 Alpha virt. eigenvalues -- 3.38003 3.38407 3.39309 3.40756 3.42661 Alpha virt. eigenvalues -- 3.44296 3.45995 3.46422 3.47288 3.50066 Alpha virt. eigenvalues -- 3.50187 3.52373 3.52881 3.53579 3.55024 Alpha virt. eigenvalues -- 3.55503 3.56392 3.57934 3.60443 3.60957 Alpha virt. eigenvalues -- 3.63234 3.64655 3.65668 3.66816 3.67839 Alpha virt. eigenvalues -- 3.69079 3.70213 3.71224 3.73850 3.74624 Alpha virt. eigenvalues -- 3.75332 3.76599 3.77680 3.79734 3.82623 Alpha virt. eigenvalues -- 3.83051 3.86645 3.87383 3.90174 3.90835 Alpha virt. eigenvalues -- 3.91304 3.93984 3.95475 3.96125 3.96340 Alpha virt. eigenvalues -- 3.98038 3.98916 3.99949 4.01410 4.04010 Alpha virt. eigenvalues -- 4.04927 4.06406 4.08211 4.08656 4.09484 Alpha virt. eigenvalues -- 4.10033 4.10493 4.11734 4.12331 4.13395 Alpha virt. eigenvalues -- 4.13473 4.14663 4.16468 4.16978 4.17592 Alpha virt. eigenvalues -- 4.18330 4.19030 4.19943 4.21004 4.23167 Alpha virt. eigenvalues -- 4.24445 4.26096 4.26553 4.30005 4.32158 Alpha virt. eigenvalues -- 4.33248 4.36506 4.36944 4.37830 4.40759 Alpha virt. eigenvalues -- 4.43628 4.47209 4.48915 4.50455 4.52396 Alpha virt. eigenvalues -- 4.55203 4.55370 4.58492 4.58950 4.61657 Alpha virt. eigenvalues -- 4.63843 4.64657 4.65437 4.66065 4.67794 Alpha virt. eigenvalues -- 4.69190 4.70067 4.71919 4.73117 4.75025 Alpha virt. eigenvalues -- 4.76252 4.77456 4.79762 4.80388 4.81273 Alpha virt. eigenvalues -- 4.83366 4.85591 4.87930 4.93925 4.98434 Alpha virt. eigenvalues -- 5.01895 5.06410 5.10124 5.12266 5.14348 Alpha virt. eigenvalues -- 5.17070 5.17921 5.19663 5.20822 5.22655 Alpha virt. eigenvalues -- 5.22838 5.23937 5.24714 5.28711 5.31384 Alpha virt. eigenvalues -- 5.32639 5.33435 5.35552 5.36553 5.37565 Alpha virt. eigenvalues -- 5.38854 5.41540 5.41697 5.42757 5.44461 Alpha virt. eigenvalues -- 5.47626 5.48621 5.50837 5.54062 5.56327 Alpha virt. eigenvalues -- 5.58635 5.61177 5.63376 5.64687 5.65556 Alpha virt. eigenvalues -- 5.68579 5.69915 5.70491 5.74501 5.75775 Alpha virt. eigenvalues -- 5.91472 5.98303 6.10470 6.11920 6.37696 Alpha virt. eigenvalues -- 6.39981 6.41560 6.52482 6.53376 6.54744 Alpha virt. eigenvalues -- 6.61651 6.71375 6.74726 6.77452 6.81485 Alpha virt. eigenvalues -- 6.87512 7.02162 7.35982 7.37236 7.38988 Alpha virt. eigenvalues -- 7.44521 7.66016 22.84427 23.08380 23.56057 Alpha virt. eigenvalues -- 23.64011 23.65781 23.82603 43.72264 44.07589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962072 0.267399 0.308334 -0.037253 -0.043954 -0.012366 2 C 0.267399 4.892272 -0.023286 0.010107 -0.000654 -0.016817 3 C 0.308334 -0.023286 4.904863 0.412048 0.419256 0.404399 4 H -0.037253 0.010107 0.412048 0.563354 -0.019024 -0.021184 5 H -0.043954 -0.000654 0.419256 -0.019024 0.542936 -0.018368 6 H -0.012366 -0.016817 0.404399 -0.021184 -0.018368 0.558048 7 C 0.321209 -0.049653 -0.052907 -0.009645 -0.006391 0.008566 8 H -0.007466 -0.021833 0.008163 0.000056 -0.000115 -0.000379 9 H -0.043562 -0.004970 -0.006818 -0.000327 0.003075 0.000032 10 H -0.043012 0.013239 -0.009130 0.002961 0.000383 0.000115 11 C 0.286430 0.002042 -0.038790 -0.008007 0.006914 -0.006985 12 H -0.039124 0.006530 -0.008455 0.003731 0.000171 -0.000767 13 H -0.028541 -0.000906 -0.005301 0.000121 -0.000245 0.002355 14 H -0.026523 -0.006681 0.008067 -0.000036 -0.000348 -0.000120 15 C -0.038709 0.305941 -0.015891 -0.000039 -0.001926 0.001599 16 H -0.003444 -0.014819 0.000843 0.000097 -0.000412 -0.001046 17 H 0.004823 -0.026328 0.000686 0.000002 -0.000070 0.000208 18 H 0.014368 -0.044158 -0.008308 0.000277 0.000011 -0.000752 19 O -0.008317 0.025836 -0.009133 0.000151 0.008713 0.000204 20 H 0.001101 -0.002441 0.000233 -0.000030 -0.000721 0.000004 21 H -0.000496 -0.002488 0.000622 -0.000022 -0.000412 -0.000012 22 O -0.070973 0.422727 0.002294 -0.000164 0.000190 -0.000080 23 H 0.011615 -0.034624 -0.000602 0.000032 -0.000019 -0.000012 7 8 9 10 11 12 1 C 0.321209 -0.007466 -0.043562 -0.043012 0.286430 -0.039124 2 C -0.049653 -0.021833 -0.004970 0.013239 0.002042 0.006530 3 C -0.052907 0.008163 -0.006818 -0.009130 -0.038790 -0.008455 4 H -0.009645 0.000056 -0.000327 0.002961 -0.008007 0.003731 5 H -0.006391 -0.000115 0.003075 0.000383 0.006914 0.000171 6 H 0.008566 -0.000379 0.000032 0.000115 -0.006985 -0.000767 7 C 4.917276 0.402242 0.407097 0.414491 -0.041250 -0.005268 8 H 0.402242 0.554654 -0.020092 -0.019548 -0.007952 0.000165 9 H 0.407097 -0.020092 0.556639 -0.016444 0.006396 -0.000224 10 H 0.414491 -0.019548 -0.016444 0.557285 -0.006164 0.001789 11 C -0.041250 -0.007952 0.006396 -0.006164 4.894996 0.411327 12 H -0.005268 0.000165 -0.000224 0.001789 0.411327 0.552794 13 H 0.008043 -0.000040 -0.000337 0.000067 0.402903 -0.017223 14 H -0.010714 0.003657 0.000065 -0.000427 0.413781 -0.018785 15 C 0.002466 -0.000965 0.002975 -0.000002 -0.007329 -0.000425 16 H 0.000150 -0.000009 -0.000380 -0.000031 0.001568 -0.000012 17 H -0.000449 0.000001 -0.000021 0.000017 -0.001117 0.000060 18 H 0.000714 -0.000022 -0.000103 -0.000049 -0.002258 0.000071 19 O -0.012022 -0.000280 0.020164 0.000472 -0.000278 -0.000001 20 H -0.000727 -0.000007 0.000540 0.000008 0.000008 -0.000001 21 H -0.000487 0.000030 0.000493 0.000009 0.000006 -0.000001 22 O -0.000559 0.006834 0.000077 0.000122 -0.002239 0.000042 23 H -0.000473 -0.000236 -0.000195 0.000010 -0.000372 0.000055 13 14 15 16 17 18 1 C -0.028541 -0.026523 -0.038709 -0.003444 0.004823 0.014368 2 C -0.000906 -0.006681 0.305941 -0.014819 -0.026328 -0.044158 3 C -0.005301 0.008067 -0.015891 0.000843 0.000686 -0.008308 4 H 0.000121 -0.000036 -0.000039 0.000097 0.000002 0.000277 5 H -0.000245 -0.000348 -0.001926 -0.000412 -0.000070 0.000011 6 H 0.002355 -0.000120 0.001599 -0.001046 0.000208 -0.000752 7 C 0.008043 -0.010714 0.002466 0.000150 -0.000449 0.000714 8 H -0.000040 0.003657 -0.000965 -0.000009 0.000001 -0.000022 9 H -0.000337 0.000065 0.002975 -0.000380 -0.000021 -0.000103 10 H 0.000067 -0.000427 -0.000002 -0.000031 0.000017 -0.000049 11 C 0.402903 0.413781 -0.007329 0.001568 -0.001117 -0.002258 12 H -0.017223 -0.018785 -0.000425 -0.000012 0.000060 0.000071 13 H 0.537691 -0.016739 -0.002643 0.000098 -0.000460 0.000499 14 H -0.016739 0.529754 0.000975 -0.000034 0.000081 -0.000114 15 C -0.002643 0.000975 4.856515 0.366602 0.404313 0.412604 16 H 0.000098 -0.000034 0.366602 0.493628 -0.009591 -0.009624 17 H -0.000460 0.000081 0.404313 -0.009591 0.517766 -0.016853 18 H 0.000499 -0.000114 0.412604 -0.009624 -0.016853 0.524157 19 O 0.000005 -0.000011 -0.023720 0.021227 0.000167 0.000582 20 H -0.000000 0.000000 0.001542 -0.001213 -0.000014 -0.000024 21 H -0.000000 0.000001 0.002085 -0.001441 -0.000048 -0.000031 22 O 0.000252 0.002325 -0.046563 -0.001611 -0.004311 0.003123 23 H -0.000028 -0.000226 -0.009227 0.000572 0.005225 0.000522 19 20 21 22 23 1 C -0.008317 0.001101 -0.000496 -0.070973 0.011615 2 C 0.025836 -0.002441 -0.002488 0.422727 -0.034624 3 C -0.009133 0.000233 0.000622 0.002294 -0.000602 4 H 0.000151 -0.000030 -0.000022 -0.000164 0.000032 5 H 0.008713 -0.000721 -0.000412 0.000190 -0.000019 6 H 0.000204 0.000004 -0.000012 -0.000080 -0.000012 7 C -0.012022 -0.000727 -0.000487 -0.000559 -0.000473 8 H -0.000280 -0.000007 0.000030 0.006834 -0.000236 9 H 0.020164 0.000540 0.000493 0.000077 -0.000195 10 H 0.000472 0.000008 0.000009 0.000122 0.000010 11 C -0.000278 0.000008 0.000006 -0.002239 -0.000372 12 H -0.000001 -0.000001 -0.000001 0.000042 0.000055 13 H 0.000005 -0.000000 -0.000000 0.000252 -0.000028 14 H -0.000011 0.000000 0.000001 0.002325 -0.000226 15 C -0.023720 0.001542 0.002085 -0.046563 -0.009227 16 H 0.021227 -0.001213 -0.001441 -0.001611 0.000572 17 H 0.000167 -0.000014 -0.000048 -0.004311 0.005225 18 H 0.000582 -0.000024 -0.000031 0.003123 0.000522 19 O 7.775943 0.314003 0.311649 -0.007114 0.000349 20 H 0.314003 0.470768 -0.012346 0.000413 0.000005 21 H 0.311649 -0.012346 0.465663 0.001908 -0.000203 22 O -0.007114 0.000413 0.001908 7.505377 0.322649 23 H 0.000349 0.000005 -0.000203 0.322649 0.435788 Mulliken charges: 1 1 C 0.226389 2 C 0.303565 3 C -0.291189 4 H 0.102793 5 H 0.111010 6 H 0.103358 7 C -0.291710 8 H 0.103140 9 H 0.095919 10 H 0.103837 11 C -0.303628 12 H 0.113551 13 H 0.120429 14 H 0.122052 15 C -0.210177 16 H 0.158881 17 H 0.125912 18 H 0.125368 19 O -0.418589 20 H 0.228900 21 H 0.235519 22 O -0.134721 23 H 0.269395 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226389 2 C 0.303565 3 C 0.025972 7 C 0.011185 11 C 0.052402 15 C 0.199983 19 O 0.045830 22 O 0.134674 Electronic spatial extent (au): = 1123.9762 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4298 Y= -4.2407 Z= -0.9528 Tot= 4.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0003 YY= -33.9149 ZZ= -43.6967 XY= -0.1019 XZ= 2.9886 YZ= 3.8189 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5370 YY= 3.6224 ZZ= -6.1594 XY= -0.1019 XZ= 2.9886 YZ= 3.8189 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -40.8333 YYY= -20.2238 ZZZ= 11.9804 XYY= 2.6503 XXY= 8.1948 XXZ= -2.6385 XZZ= -4.3877 YZZ= -6.7099 YYZ= -5.2233 XYZ= -6.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.9394 YYYY= -396.5426 ZZZZ= -325.3186 XXXY= -61.1261 XXXZ= 18.9979 YYYX= -47.4448 YYYZ= 40.6885 ZZZX= 3.1768 ZZZY= 17.9846 XXYY= -176.6791 XXZZ= -129.7867 YYZZ= -114.4427 XXYZ= 17.0370 YYXZ= 7.4404 ZZXY= -11.4771 N-N= 4.347527480404D+02 E-N=-1.762394951042D+03 KE= 3.861002675783D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.094 5.030 115.157 1.417 3.185 115.345 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32134. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024940 -0.000024908 0.000013669 2 6 0.000035702 -0.000031002 -0.000057480 3 6 0.000003380 -0.000096108 0.000032267 4 1 -0.000116501 -0.000072734 0.000058550 5 1 0.000022333 -0.000225640 0.000069071 6 1 0.000091522 -0.000074141 -0.000003121 7 6 0.000029284 -0.000002328 0.000016987 8 1 0.000118062 0.000074609 0.000015801 9 1 0.000028803 -0.000086124 -0.000040379 10 1 -0.000045627 0.000018054 0.000099886 11 6 0.000187126 0.000080869 0.000057445 12 1 -0.000197034 0.000337971 -0.000943871 13 1 -0.000012116 0.000834466 0.000726135 14 1 0.000025145 -0.000821633 0.000302980 15 6 -0.000050078 -0.000065021 -0.000075722 16 1 0.000024829 0.000255263 0.000077499 17 1 -0.000393162 -0.000109439 -0.000136572 18 1 0.000170601 -0.000230008 -0.000186417 19 8 -0.000018009 0.000041343 -0.000034832 20 1 0.000078410 -0.000067682 0.000191055 21 1 -0.000133514 0.000208491 0.000017551 22 8 0.000070813 0.000024405 -0.000080264 23 1 0.000055090 0.000031296 -0.000120239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000943871 RMS 0.000233488 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 46 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 4.59637 # OF POINTS ALONG THE PATH = 46 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472859 0.548350 -0.102414 2 6 0 0.125197 -0.890016 -0.222657 3 6 0 0.035897 1.134009 1.247208 4 1 0 0.325805 2.182965 1.267184 5 1 0 -1.043587 1.074269 1.367205 6 1 0 0.512729 0.644484 2.093386 7 6 0 -0.084830 1.386841 -1.257231 8 1 0 0.203153 0.987721 -2.226542 9 1 0 -1.171079 1.430469 -1.203832 10 1 0 0.309438 2.397933 -1.173831 11 6 0 2.038930 0.512293 -0.181381 12 1 0 2.404039 1.461056 0.208792 13 1 0 2.474958 -0.286880 0.417507 14 1 0 2.363525 0.395632 -1.213095 15 6 0 0.081785 -1.816440 0.917886 16 1 0 -0.962796 -1.833921 1.246208 17 1 0 0.369362 -2.825920 0.629799 18 1 0 0.687408 -1.467201 1.746855 19 8 0 -2.646629 -0.632243 -0.074067 20 1 0 -3.242571 0.010843 0.322839 21 1 0 -3.006362 -0.790259 -0.952988 22 8 0 -0.055854 -1.330711 -1.408209 23 1 0 -0.191379 -2.293275 -1.448622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484663 0.000000 3 C 1.534735 2.503029 0.000000 4 H 2.137612 3.420976 1.088464 0.000000 5 H 2.176230 2.784265 1.087775 1.764779 0.000000 6 H 2.198265 2.805160 1.087668 1.756267 1.770360 7 C 1.532216 2.509688 2.520062 2.678638 2.811509 8 H 2.185797 2.747277 3.480850 3.694560 3.804848 9 H 2.166515 2.833317 2.748141 2.985436 2.598723 10 H 2.143734 3.427723 2.744769 2.450516 3.168537 11 C 1.568475 2.372877 2.537624 2.797191 3.495117 12 H 2.158550 3.302546 2.606409 2.441394 3.657547 13 H 2.230769 2.508976 2.942167 3.382446 3.890349 14 H 2.198080 2.764773 3.466431 3.674051 4.327460 15 C 2.605031 1.470029 2.969126 4.022039 3.134414 16 H 3.091133 2.057243 3.131453 4.218566 2.911827 17 H 3.454352 2.129324 4.021621 5.049464 4.213273 18 H 2.743770 2.127957 2.727711 3.699264 3.098314 19 O 3.335537 2.787749 3.472947 4.308098 2.749398 20 H 3.778118 3.528593 3.586685 4.282897 2.656521 21 H 3.823654 3.217141 4.218887 4.987239 3.565423 22 O 2.348512 1.277703 3.624155 4.432754 3.802955 23 H 3.213771 1.890066 4.366398 5.261160 4.471632 6 7 8 9 10 6 H 0.000000 7 C 3.483505 0.000000 8 H 4.344586 1.087104 0.000000 9 H 3.784789 1.088436 1.769315 0.000000 10 H 3.713572 1.088443 1.763008 1.768846 0.000000 11 C 2.742504 2.536265 2.789049 3.491792 2.744401 12 H 2.792050 2.889498 3.316443 3.844205 2.678943 13 H 2.743420 3.486919 3.711698 4.344148 3.798691 14 H 3.797393 2.641758 2.458628 3.682988 2.868802 15 C 2.761098 3.875553 4.214912 4.076000 4.710419 16 H 3.006223 4.172690 4.623970 4.086847 5.038229 17 H 3.769131 4.638376 4.767616 4.883852 5.526781 18 H 2.147047 4.215026 4.695640 4.533985 4.859272 19 O 4.038493 3.469783 3.921568 2.776400 4.373760 20 H 4.199835 3.789633 4.396209 2.938902 4.533761 21 H 4.870614 3.656184 3.883831 2.891854 4.605200 22 O 4.060277 2.721897 2.472222 2.984897 3.753819 23 H 4.655321 3.686629 3.394959 3.858238 4.725860 11 12 13 14 15 11 C 0.000000 12 H 1.088894 0.000000 13 H 1.089709 1.761781 0.000000 14 H 1.087845 1.777226 1.771187 0.000000 15 C 3.234471 4.078929 2.883958 3.826315 0.000000 16 H 4.068549 4.823763 3.859824 4.699308 1.095103 17 H 3.819572 4.763961 3.305348 4.213234 1.088460 18 H 3.076216 3.726547 2.521043 3.878250 1.084407 19 O 4.824514 5.474592 5.156702 5.239805 3.135368 20 H 5.329159 5.830980 5.726058 5.825416 3.839841 21 H 5.267541 5.974160 5.672435 5.505422 3.753647 22 O 3.047932 4.057059 3.290568 2.978544 2.380251 23 H 3.801498 4.855741 3.823273 3.716615 2.429476 16 17 18 19 20 16 H 0.000000 17 H 1.771629 0.000000 18 H 1.763039 1.787481 0.000000 19 O 2.454067 3.795240 3.889565 0.000000 20 H 3.074595 4.602989 4.433641 0.962414 0.000000 21 H 3.178341 4.247898 4.625077 0.962746 1.524891 22 O 2.849858 2.563188 3.244302 2.996649 3.866711 23 H 2.840458 2.217651 3.415515 3.267519 4.213882 21 22 23 21 H 0.000000 22 O 3.033943 0.000000 23 H 3.229371 0.972897 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1071729 1.5029200 1.3700599 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7874579029 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7530306865 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.19D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000646 -0.000349 -0.000617 Rot= 1.000000 -0.000269 0.000087 0.000005 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7254075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 484. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 750 234. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 759. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 683 497. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.148678792 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25898796D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26470 -19.14998 -10.36168 -10.23865 -10.21837 Alpha occ. eigenvalues -- -10.19824 -10.18543 -10.18107 -1.18734 -1.03493 Alpha occ. eigenvalues -- -0.88308 -0.80490 -0.73408 -0.72060 -0.70665 Alpha occ. eigenvalues -- -0.62254 -0.56573 -0.55407 -0.52745 -0.52552 Alpha occ. eigenvalues -- -0.47362 -0.46470 -0.44974 -0.44130 -0.43949 Alpha occ. eigenvalues -- -0.41773 -0.41402 -0.40721 -0.39360 -0.38344 Alpha occ. eigenvalues -- -0.36734 -0.36559 -0.34032 Alpha virt. eigenvalues -- -0.11343 -0.00656 0.02297 0.03776 0.05795 Alpha virt. eigenvalues -- 0.06955 0.07440 0.07904 0.08647 0.09643 Alpha virt. eigenvalues -- 0.10139 0.11067 0.11883 0.12374 0.13611 Alpha virt. eigenvalues -- 0.14084 0.14767 0.15350 0.16481 0.17178 Alpha virt. eigenvalues -- 0.18058 0.18920 0.20808 0.21973 0.23543 Alpha virt. eigenvalues -- 0.24753 0.25173 0.26614 0.27481 0.28876 Alpha virt. eigenvalues -- 0.30296 0.30841 0.32358 0.33098 0.35982 Alpha virt. eigenvalues -- 0.36912 0.37346 0.37953 0.38297 0.38835 Alpha virt. eigenvalues -- 0.39358 0.39898 0.40155 0.41927 0.42906 Alpha virt. eigenvalues -- 0.43203 0.44354 0.44625 0.44890 0.45490 Alpha virt. eigenvalues -- 0.45900 0.46707 0.47783 0.49001 0.49451 Alpha virt. eigenvalues -- 0.50325 0.51102 0.52596 0.53742 0.54263 Alpha virt. eigenvalues -- 0.56096 0.56621 0.58896 0.59688 0.60634 Alpha virt. eigenvalues -- 0.62171 0.64333 0.66395 0.68594 0.70268 Alpha virt. eigenvalues -- 0.72630 0.74422 0.75530 0.76562 0.78496 Alpha virt. eigenvalues -- 0.79419 0.80904 0.81337 0.83064 0.83924 Alpha virt. eigenvalues -- 0.85225 0.87743 0.88665 0.89425 0.90528 Alpha virt. eigenvalues -- 0.91580 0.92873 0.94143 0.94595 0.95852 Alpha virt. eigenvalues -- 0.96732 0.97798 0.99422 1.00518 1.01510 Alpha virt. eigenvalues -- 1.04179 1.05427 1.06098 1.07100 1.08800 Alpha virt. eigenvalues -- 1.09421 1.11467 1.12196 1.13516 1.14066 Alpha virt. eigenvalues -- 1.16092 1.16445 1.18412 1.18812 1.20140 Alpha virt. eigenvalues -- 1.22419 1.23014 1.24008 1.26121 1.27500 Alpha virt. eigenvalues -- 1.28564 1.29421 1.30065 1.31626 1.33665 Alpha virt. eigenvalues -- 1.34258 1.34750 1.37681 1.38692 1.40117 Alpha virt. eigenvalues -- 1.41423 1.43156 1.44060 1.45705 1.47273 Alpha virt. eigenvalues -- 1.47856 1.49469 1.49676 1.49926 1.51922 Alpha virt. eigenvalues -- 1.53654 1.55031 1.55490 1.56634 1.57337 Alpha virt. eigenvalues -- 1.58659 1.60491 1.60929 1.61594 1.64089 Alpha virt. eigenvalues -- 1.68184 1.69376 1.69719 1.73700 1.75416 Alpha virt. eigenvalues -- 1.77151 1.79423 1.80447 1.84890 1.86800 Alpha virt. eigenvalues -- 1.88941 1.90220 1.91872 1.94342 1.94783 Alpha virt. eigenvalues -- 1.96948 1.99902 2.02062 2.04010 2.06114 Alpha virt. eigenvalues -- 2.09204 2.13055 2.14029 2.18067 2.20050 Alpha virt. eigenvalues -- 2.20525 2.23456 2.27448 2.30451 2.35578 Alpha virt. eigenvalues -- 2.37995 2.41695 2.44470 2.46962 2.47394 Alpha virt. eigenvalues -- 2.48499 2.51042 2.52056 2.54613 2.56979 Alpha virt. eigenvalues -- 2.57880 2.59952 2.61322 2.62979 2.63398 Alpha virt. eigenvalues -- 2.67639 2.68333 2.70556 2.72571 2.74381 Alpha virt. eigenvalues -- 2.75125 2.76346 2.77413 2.79000 2.80518 Alpha virt. eigenvalues -- 2.81507 2.82436 2.83045 2.84314 2.84613 Alpha virt. eigenvalues -- 2.88223 2.89455 2.90132 2.91662 2.92324 Alpha virt. eigenvalues -- 2.94509 2.95480 2.97682 2.99005 3.01246 Alpha virt. eigenvalues -- 3.01855 3.02209 3.03448 3.05228 3.06857 Alpha virt. eigenvalues -- 3.07715 3.09843 3.10640 3.12324 3.13047 Alpha virt. eigenvalues -- 3.14974 3.15990 3.19382 3.19913 3.20456 Alpha virt. eigenvalues -- 3.21038 3.22027 3.24353 3.25311 3.25816 Alpha virt. eigenvalues -- 3.26637 3.27583 3.29859 3.30035 3.30992 Alpha virt. eigenvalues -- 3.31586 3.33500 3.34998 3.35628 3.37349 Alpha virt. eigenvalues -- 3.37920 3.38410 3.39269 3.40686 3.42660 Alpha virt. eigenvalues -- 3.44249 3.45926 3.46364 3.47248 3.49888 Alpha virt. eigenvalues -- 3.50120 3.52347 3.53035 3.53709 3.54900 Alpha virt. eigenvalues -- 3.55613 3.56613 3.57834 3.60484 3.61010 Alpha virt. eigenvalues -- 3.63258 3.64565 3.65654 3.66907 3.67912 Alpha virt. eigenvalues -- 3.68980 3.70105 3.71160 3.73990 3.74542 Alpha virt. eigenvalues -- 3.75389 3.76466 3.77703 3.79728 3.82551 Alpha virt. eigenvalues -- 3.82949 3.86640 3.87332 3.90090 3.90809 Alpha virt. eigenvalues -- 3.91314 3.94092 3.95542 3.96161 3.96348 Alpha virt. eigenvalues -- 3.98021 3.99048 3.99889 4.01669 4.04083 Alpha virt. eigenvalues -- 4.04893 4.06519 4.08178 4.08643 4.09382 Alpha virt. eigenvalues -- 4.10121 4.10489 4.11819 4.12387 4.13294 Alpha virt. eigenvalues -- 4.13408 4.14747 4.16389 4.17063 4.17595 Alpha virt. eigenvalues -- 4.18378 4.19083 4.19953 4.20912 4.23168 Alpha virt. eigenvalues -- 4.24389 4.26052 4.26718 4.30097 4.32081 Alpha virt. eigenvalues -- 4.32996 4.36535 4.36969 4.37758 4.40783 Alpha virt. eigenvalues -- 4.43740 4.47274 4.49031 4.50412 4.52275 Alpha virt. eigenvalues -- 4.55383 4.55449 4.58597 4.59136 4.61495 Alpha virt. eigenvalues -- 4.63707 4.64695 4.65524 4.66016 4.67704 Alpha virt. eigenvalues -- 4.69010 4.70179 4.71928 4.73134 4.75062 Alpha virt. eigenvalues -- 4.76465 4.77493 4.79593 4.80368 4.81235 Alpha virt. eigenvalues -- 4.83292 4.85443 4.87832 4.93907 4.98366 Alpha virt. eigenvalues -- 5.02136 5.06404 5.10102 5.12269 5.14443 Alpha virt. eigenvalues -- 5.17114 5.17988 5.19580 5.20908 5.22631 Alpha virt. eigenvalues -- 5.22758 5.23970 5.24759 5.28672 5.31451 Alpha virt. eigenvalues -- 5.32527 5.33255 5.35545 5.36517 5.37473 Alpha virt. eigenvalues -- 5.38920 5.41341 5.41816 5.42824 5.44438 Alpha virt. eigenvalues -- 5.47858 5.48647 5.51012 5.54086 5.56244 Alpha virt. eigenvalues -- 5.58613 5.61188 5.63355 5.64709 5.65578 Alpha virt. eigenvalues -- 5.68541 5.69970 5.70478 5.74528 5.75708 Alpha virt. eigenvalues -- 5.91441 5.98371 6.10413 6.11907 6.37695 Alpha virt. eigenvalues -- 6.39986 6.41563 6.52502 6.53397 6.54747 Alpha virt. eigenvalues -- 6.61680 6.71362 6.74636 6.77403 6.81524 Alpha virt. eigenvalues -- 6.87490 7.02170 7.35972 7.37247 7.38976 Alpha virt. eigenvalues -- 7.44517 7.66001 22.84501 23.08515 23.56229 Alpha virt. eigenvalues -- 23.63772 23.65635 23.82757 43.72272 44.07581 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962212 0.267327 0.308472 -0.037295 -0.044232 -0.011917 2 C 0.267327 4.891895 -0.023494 0.010078 -0.000476 -0.016996 3 C 0.308472 -0.023494 4.905459 0.412173 0.419335 0.404116 4 H -0.037295 0.010078 0.412173 0.563006 -0.018961 -0.021107 5 H -0.044232 -0.000476 0.419335 -0.018961 0.542701 -0.018448 6 H -0.011917 -0.016996 0.404116 -0.021107 -0.018448 0.558430 7 C 0.321176 -0.049656 -0.052875 -0.009652 -0.006326 0.008549 8 H -0.007361 -0.021923 0.008177 0.000058 -0.000117 -0.000379 9 H -0.043414 -0.004972 -0.006813 -0.000325 0.003077 0.000030 10 H -0.042924 0.013213 -0.009173 0.002979 0.000383 0.000118 11 C 0.286983 0.001835 -0.039297 -0.007907 0.006933 -0.007163 12 H -0.039194 0.006703 -0.008347 0.003731 0.000156 -0.000732 13 H -0.027752 -0.001299 -0.005704 0.000118 -0.000237 0.002452 14 H -0.026412 -0.006774 0.008130 -0.000048 -0.000349 -0.000116 15 C -0.038685 0.306415 -0.015555 -0.000047 -0.001971 0.001701 16 H -0.003742 -0.014651 0.000855 0.000099 -0.000425 -0.001076 17 H 0.004973 -0.026372 0.000656 0.000002 -0.000071 0.000210 18 H 0.014214 -0.044091 -0.008256 0.000270 0.000017 -0.000792 19 O -0.008220 0.025619 -0.009176 0.000148 0.008749 0.000207 20 H 0.001124 -0.002440 0.000244 -0.000029 -0.000723 0.000004 21 H -0.000477 -0.002468 0.000626 -0.000021 -0.000411 -0.000012 22 O -0.070933 0.422729 0.002295 -0.000164 0.000194 -0.000082 23 H 0.011601 -0.034543 -0.000602 0.000032 -0.000019 -0.000012 7 8 9 10 11 12 1 C 0.321176 -0.007361 -0.043414 -0.042924 0.286983 -0.039194 2 C -0.049656 -0.021923 -0.004972 0.013213 0.001835 0.006703 3 C -0.052875 0.008177 -0.006813 -0.009173 -0.039297 -0.008347 4 H -0.009652 0.000058 -0.000325 0.002979 -0.007907 0.003731 5 H -0.006326 -0.000117 0.003077 0.000383 0.006933 0.000156 6 H 0.008549 -0.000379 0.000030 0.000118 -0.007163 -0.000732 7 C 4.917994 0.402288 0.406869 0.414502 -0.042021 -0.005653 8 H 0.402288 0.554381 -0.020054 -0.019504 -0.007973 0.000159 9 H 0.406869 -0.020054 0.556393 -0.016466 0.006431 -0.000212 10 H 0.414502 -0.019504 -0.016466 0.557640 -0.006319 0.001878 11 C -0.042021 -0.007973 0.006431 -0.006319 4.896327 0.411472 12 H -0.005653 0.000159 -0.000212 0.001878 0.411472 0.552715 13 H 0.008144 -0.000048 -0.000337 0.000066 0.403210 -0.017330 14 H -0.010521 0.003702 0.000046 -0.000408 0.413419 -0.018621 15 C 0.002403 -0.000971 0.002978 -0.000001 -0.007445 -0.000419 16 H 0.000163 -0.000010 -0.000381 -0.000031 0.001593 -0.000012 17 H -0.000450 0.000001 -0.000020 0.000017 -0.001092 0.000059 18 H 0.000715 -0.000022 -0.000104 -0.000049 -0.002219 0.000070 19 O -0.012214 -0.000269 0.020284 0.000471 -0.000282 -0.000001 20 H -0.000722 -0.000007 0.000531 0.000008 0.000007 -0.000001 21 H -0.000493 0.000030 0.000496 0.000009 0.000006 -0.000001 22 O -0.000430 0.006787 0.000071 0.000121 -0.002560 0.000035 23 H -0.000477 -0.000232 -0.000196 0.000010 -0.000345 0.000055 13 14 15 16 17 18 1 C -0.027752 -0.026412 -0.038685 -0.003742 0.004973 0.014214 2 C -0.001299 -0.006774 0.306415 -0.014651 -0.026372 -0.044091 3 C -0.005704 0.008130 -0.015555 0.000855 0.000656 -0.008256 4 H 0.000118 -0.000048 -0.000047 0.000099 0.000002 0.000270 5 H -0.000237 -0.000349 -0.001971 -0.000425 -0.000071 0.000017 6 H 0.002452 -0.000116 0.001701 -0.001076 0.000210 -0.000792 7 C 0.008144 -0.010521 0.002403 0.000163 -0.000450 0.000715 8 H -0.000048 0.003702 -0.000971 -0.000010 0.000001 -0.000022 9 H -0.000337 0.000046 0.002978 -0.000381 -0.000020 -0.000104 10 H 0.000066 -0.000408 -0.000001 -0.000031 0.000017 -0.000049 11 C 0.403210 0.413419 -0.007445 0.001593 -0.001092 -0.002219 12 H -0.017330 -0.018621 -0.000419 -0.000012 0.000059 0.000070 13 H 0.537059 -0.016664 -0.002617 0.000090 -0.000416 0.000527 14 H -0.016664 0.529257 0.001041 -0.000034 0.000077 -0.000119 15 C -0.002617 0.001041 4.854448 0.366724 0.404371 0.412545 16 H 0.000090 -0.000034 0.366724 0.494003 -0.009663 -0.009648 17 H -0.000416 0.000077 0.404371 -0.009663 0.518403 -0.016838 18 H 0.000527 -0.000119 0.412545 -0.009648 -0.016838 0.524013 19 O 0.000005 -0.000011 -0.023554 0.021123 0.000140 0.000602 20 H -0.000000 0.000000 0.001515 -0.001211 -0.000013 -0.000026 21 H -0.000000 0.000001 0.002076 -0.001430 -0.000046 -0.000031 22 O 0.000274 0.002433 -0.046511 -0.001556 -0.004364 0.003110 23 H -0.000026 -0.000245 -0.009333 0.000574 0.005273 0.000523 19 20 21 22 23 1 C -0.008220 0.001124 -0.000477 -0.070933 0.011601 2 C 0.025619 -0.002440 -0.002468 0.422729 -0.034543 3 C -0.009176 0.000244 0.000626 0.002295 -0.000602 4 H 0.000148 -0.000029 -0.000021 -0.000164 0.000032 5 H 0.008749 -0.000723 -0.000411 0.000194 -0.000019 6 H 0.000207 0.000004 -0.000012 -0.000082 -0.000012 7 C -0.012214 -0.000722 -0.000493 -0.000430 -0.000477 8 H -0.000269 -0.000007 0.000030 0.006787 -0.000232 9 H 0.020284 0.000531 0.000496 0.000071 -0.000196 10 H 0.000471 0.000008 0.000009 0.000121 0.000010 11 C -0.000282 0.000007 0.000006 -0.002560 -0.000345 12 H -0.000001 -0.000001 -0.000001 0.000035 0.000055 13 H 0.000005 -0.000000 -0.000000 0.000274 -0.000026 14 H -0.000011 0.000000 0.000001 0.002433 -0.000245 15 C -0.023554 0.001515 0.002076 -0.046511 -0.009333 16 H 0.021123 -0.001211 -0.001430 -0.001556 0.000574 17 H 0.000140 -0.000013 -0.000046 -0.004364 0.005273 18 H 0.000602 -0.000026 -0.000031 0.003110 0.000523 19 O 7.775983 0.313970 0.311758 -0.007040 0.000356 20 H 0.313970 0.470755 -0.012371 0.000410 0.000005 21 H 0.311758 -0.012371 0.465592 0.001875 -0.000202 22 O -0.007040 0.000410 0.001875 7.504930 0.322650 23 H 0.000356 0.000005 -0.000202 0.322650 0.435771 Mulliken charges: 1 1 C 0.224474 2 C 0.304342 3 C -0.291244 4 H 0.102862 5 H 0.111219 6 H 0.103015 7 C -0.291312 8 H 0.103286 9 H 0.096087 10 H 0.103460 11 C -0.303593 12 H 0.113490 13 H 0.120486 14 H 0.122217 15 C -0.209109 16 H 0.158645 17 H 0.125162 18 H 0.125588 19 O -0.418648 20 H 0.228970 21 H 0.235495 22 O -0.134273 23 H 0.269382 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224474 2 C 0.304342 3 C 0.025852 7 C 0.011520 11 C 0.052600 15 C 0.200286 19 O 0.045817 22 O 0.135108 Electronic spatial extent (au): = 1124.0015 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4394 Y= -4.2388 Z= -0.9477 Tot= 4.5757 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9928 YY= -33.9283 ZZ= -43.6758 XY= -0.1058 XZ= 2.9553 YZ= 3.8199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5395 YY= 3.6040 ZZ= -6.1435 XY= -0.1058 XZ= 2.9553 YZ= 3.8199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.0328 YYY= -20.1176 ZZZ= 12.0143 XYY= 2.6809 XXY= 8.2197 XXZ= -2.5376 XZZ= -4.4568 YZZ= -6.7838 YYZ= -5.2378 XYZ= -5.9728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.7681 YYYY= -396.2619 ZZZZ= -325.4121 XXXY= -61.1373 XXXZ= 18.8802 YYYX= -47.4259 YYYZ= 40.6501 ZZZX= 3.2508 ZZZY= 17.9939 XXYY= -176.8982 XXZZ= -129.6122 YYZZ= -114.4089 XXYZ= 16.8850 YYXZ= 7.3443 ZZXY= -11.6649 N-N= 4.347530306865D+02 E-N=-1.762395957697D+03 KE= 3.860991033662D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 109.026 5.028 115.155 1.403 3.181 115.439 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014897 -0.000021584 0.000021660 2 6 0.000034590 -0.000027799 -0.000053312 3 6 -0.000002451 -0.000085296 0.000030893 4 1 -0.000100078 -0.000075566 0.000064414 5 1 0.000021987 -0.000198651 0.000061389 6 1 0.000076675 -0.000074972 -0.000006421 7 6 0.000020864 -0.000001728 0.000013395 8 1 0.000115942 0.000076187 0.000019441 9 1 0.000027634 -0.000089369 -0.000043584 10 1 -0.000054117 0.000014064 0.000100366 11 6 0.000366485 0.000087936 0.000077949 12 1 -0.000246252 0.000081218 -0.000982224 13 1 -0.000099379 0.000975485 0.000537421 14 1 -0.000011565 -0.000741640 0.000505999 15 6 -0.000055837 -0.000080829 -0.000058442 16 1 0.000062574 0.000246137 0.000075074 17 1 -0.000391172 -0.000074015 -0.000123622 18 1 0.000157779 -0.000240880 -0.000204360 19 8 -0.000037482 0.000054344 -0.000041484 20 1 0.000087248 -0.000086142 0.000167014 21 1 -0.000112714 0.000206067 0.000034060 22 8 0.000067802 0.000024951 -0.000077299 23 1 0.000056568 0.000032083 -0.000118325 ------------------------------------------------------------------- Cartesian Forces: Max 0.000982224 RMS 0.000237329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 47 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.69630 # OF POINTS ALONG THE PATH = 47 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.473627 0.547665 -0.102181 2 6 0 0.126164 -0.890741 -0.224246 3 6 0 0.036020 1.131290 1.248111 4 1 0 0.323024 2.180999 1.269030 5 1 0 -1.043177 1.068518 1.368965 6 1 0 0.514885 0.642109 2.093377 7 6 0 -0.084025 1.386687 -1.256716 8 1 0 0.206772 0.989889 -2.226144 9 1 0 -1.170460 1.427580 -1.205270 10 1 0 0.307695 2.398547 -1.170868 11 6 0 2.039115 0.514305 -0.180328 12 1 0 2.400186 1.474548 0.184892 13 1 0 2.476270 -0.267512 0.440090 14 1 0 2.365440 0.372718 -1.208437 15 6 0 0.080598 -1.817894 0.915391 16 1 0 -0.962418 -1.826308 1.249107 17 1 0 0.357862 -2.829723 0.625545 18 1 0 0.693117 -1.473929 1.741632 19 8 0 -2.646461 -0.631329 -0.074844 20 1 0 -3.240841 0.009183 0.328518 21 1 0 -3.010033 -0.784299 -0.953069 22 8 0 -0.053749 -1.329934 -1.410462 23 1 0 -0.189613 -2.292369 -1.452093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484804 0.000000 3 C 1.534732 2.502912 0.000000 4 H 2.137914 3.421142 1.088439 0.000000 5 H 2.176293 2.782872 1.087756 1.764683 0.000000 6 H 2.197975 2.805727 1.087696 1.756286 1.770354 7 C 1.532281 2.509353 2.520673 2.678808 2.813432 8 H 2.185862 2.747883 3.481321 3.694387 3.807015 9 H 2.166582 2.831653 2.749993 2.986686 2.602270 10 H 2.143686 3.427603 2.744305 2.449625 3.169319 11 C 1.567792 2.373913 2.536433 2.797047 3.493992 12 H 2.157117 3.306533 2.614869 2.447249 3.663828 13 H 2.229160 2.520467 2.926493 3.364344 3.877408 14 H 2.198492 2.753056 3.469331 3.684995 4.329643 15 C 2.604956 1.469851 2.968227 4.021812 3.130491 16 H 3.086091 2.056956 3.121580 4.208476 2.898432 17 H 3.456839 2.129666 4.022535 5.051991 4.208547 18 H 2.744935 2.127491 2.731759 3.703893 3.101232 19 O 3.335524 2.788739 3.471705 4.305000 2.746740 20 H 3.777928 3.528759 3.583657 4.278141 2.652254 21 H 3.825444 3.221528 4.218188 4.983973 3.562765 22 O 2.348426 1.277642 3.624043 4.432638 3.802204 23 H 3.213712 1.889943 4.366170 5.261019 4.470179 6 7 8 9 10 6 H 0.000000 7 C 3.483706 0.000000 8 H 4.344438 1.087108 0.000000 9 H 3.786611 1.088421 1.769329 0.000000 10 H 3.712586 1.088428 1.762983 1.768871 0.000000 11 C 2.740319 2.535229 2.787296 3.490838 2.743966 12 H 2.808848 2.873544 3.295308 3.832006 2.659018 13 H 2.721728 3.488644 3.720280 4.345019 3.795494 14 H 3.794615 2.651480 2.465051 3.689897 2.887855 15 C 2.761860 3.874854 4.215306 4.073752 4.709822 16 H 2.998049 4.168220 4.623347 4.081058 5.031786 17 H 3.772639 4.638565 4.769108 4.879783 5.528510 18 H 2.152466 4.216298 4.695761 4.536068 4.860790 19 O 4.039422 3.469191 3.923949 2.774085 4.371322 20 H 4.197714 3.791566 4.401604 2.941230 4.533137 21 H 4.872424 3.656078 3.887968 2.887913 4.602745 22 O 4.060688 2.721136 2.472809 2.982118 3.753613 23 H 4.655946 3.685753 3.395510 3.854997 4.725578 11 12 13 14 15 11 C 0.000000 12 H 1.088956 0.000000 13 H 1.089616 1.762297 0.000000 14 H 1.087908 1.776683 1.771954 0.000000 15 C 3.236594 4.093201 2.892895 3.811815 0.000000 16 H 4.065828 4.830664 3.861208 4.685070 1.095134 17 H 3.828650 4.784559 3.329710 4.201129 1.088432 18 H 3.075502 3.745803 2.515768 3.861305 1.084512 19 O 4.824751 5.474561 5.161385 5.235675 3.134542 20 H 5.328415 5.830018 5.724891 5.824499 3.835960 21 H 5.270426 5.972253 5.683967 5.504508 3.756522 22 O 3.048692 4.053649 3.309725 2.965183 2.380284 23 H 3.802898 4.855558 3.845430 3.700048 2.429634 16 17 18 19 20 16 H 0.000000 17 H 1.771669 0.000000 18 H 1.762824 1.787798 0.000000 19 O 2.452921 3.788065 3.893885 0.000000 20 H 3.067201 4.593286 4.435374 0.962416 0.000000 21 H 3.182465 4.244820 4.631449 0.962738 1.524910 22 O 2.854011 2.562054 3.242567 2.999014 3.869734 23 H 2.847968 2.214737 3.413054 3.269858 4.216362 21 22 23 21 H 0.000000 22 O 3.040813 0.000000 23 H 3.236984 0.972869 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1072593 1.5026426 1.3702245 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7928695543 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7584393250 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.22D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000640 -0.000325 -0.000615 Rot= 1.000000 -0.000281 0.000094 0.000003 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7235427. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1528. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 1542 1075. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1528. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1551 747. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.148852670 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26608703D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26477 -19.14997 -10.36168 -10.23861 -10.21844 Alpha occ. eigenvalues -- -10.19815 -10.18542 -10.18106 -1.18741 -1.03493 Alpha occ. eigenvalues -- -0.88310 -0.80498 -0.73412 -0.72054 -0.70666 Alpha occ. eigenvalues -- -0.62252 -0.56579 -0.55404 -0.52750 -0.52554 Alpha occ. eigenvalues -- -0.47368 -0.46458 -0.44997 -0.44124 -0.43958 Alpha occ. eigenvalues -- -0.41756 -0.41401 -0.40718 -0.39370 -0.38351 Alpha occ. eigenvalues -- -0.36737 -0.36559 -0.34030 Alpha virt. eigenvalues -- -0.11354 -0.00655 0.02293 0.03769 0.05794 Alpha virt. eigenvalues -- 0.06931 0.07487 0.07887 0.08640 0.09658 Alpha virt. eigenvalues -- 0.10116 0.11083 0.11935 0.12459 0.13624 Alpha virt. eigenvalues -- 0.14113 0.14798 0.15376 0.16411 0.17181 Alpha virt. eigenvalues -- 0.17925 0.18947 0.20736 0.21956 0.23567 Alpha virt. eigenvalues -- 0.24739 0.25158 0.26574 0.27501 0.28913 Alpha virt. eigenvalues -- 0.30290 0.30839 0.32400 0.33088 0.35972 Alpha virt. eigenvalues -- 0.36922 0.37350 0.37987 0.38278 0.38848 Alpha virt. eigenvalues -- 0.39374 0.39878 0.40144 0.41974 0.42966 Alpha virt. eigenvalues -- 0.43184 0.44317 0.44612 0.44879 0.45549 Alpha virt. eigenvalues -- 0.45853 0.46700 0.47802 0.48972 0.49419 Alpha virt. eigenvalues -- 0.50294 0.51108 0.52519 0.53739 0.54297 Alpha virt. eigenvalues -- 0.56402 0.56678 0.58863 0.59784 0.60739 Alpha virt. eigenvalues -- 0.62175 0.64545 0.66376 0.68536 0.70223 Alpha virt. eigenvalues -- 0.72335 0.74315 0.75552 0.76464 0.78374 Alpha virt. eigenvalues -- 0.79370 0.80832 0.81256 0.83169 0.83962 Alpha virt. eigenvalues -- 0.85282 0.87981 0.88840 0.89526 0.90572 Alpha virt. eigenvalues -- 0.91710 0.92950 0.94124 0.94534 0.95848 Alpha virt. eigenvalues -- 0.96670 0.97755 0.99436 1.00407 1.01461 Alpha virt. eigenvalues -- 1.04117 1.05294 1.06006 1.07101 1.08821 Alpha virt. eigenvalues -- 1.09407 1.11468 1.12002 1.13553 1.13980 Alpha virt. eigenvalues -- 1.15993 1.16394 1.18350 1.18804 1.20107 Alpha virt. eigenvalues -- 1.22477 1.23065 1.24138 1.26248 1.27580 Alpha virt. eigenvalues -- 1.28522 1.29354 1.30139 1.31576 1.33648 Alpha virt. eigenvalues -- 1.34322 1.34761 1.37578 1.38719 1.40212 Alpha virt. eigenvalues -- 1.41422 1.43183 1.44185 1.45667 1.47450 Alpha virt. eigenvalues -- 1.47926 1.49528 1.49664 1.49954 1.51876 Alpha virt. eigenvalues -- 1.53658 1.54942 1.55566 1.56655 1.57407 Alpha virt. eigenvalues -- 1.58642 1.60350 1.60830 1.61628 1.64088 Alpha virt. eigenvalues -- 1.68396 1.69478 1.69716 1.73926 1.75464 Alpha virt. eigenvalues -- 1.77238 1.79452 1.80670 1.84984 1.86795 Alpha virt. eigenvalues -- 1.89005 1.90306 1.91937 1.94309 1.95014 Alpha virt. eigenvalues -- 1.97039 1.99881 2.02066 2.04095 2.06030 Alpha virt. eigenvalues -- 2.09336 2.12940 2.13963 2.17757 2.19937 Alpha virt. eigenvalues -- 2.20562 2.23371 2.27321 2.30616 2.35593 Alpha virt. eigenvalues -- 2.38051 2.41594 2.44409 2.46933 2.47410 Alpha virt. eigenvalues -- 2.48598 2.51065 2.52060 2.54600 2.57042 Alpha virt. eigenvalues -- 2.57901 2.60027 2.61489 2.63102 2.63512 Alpha virt. eigenvalues -- 2.67716 2.68298 2.70626 2.72543 2.74347 Alpha virt. eigenvalues -- 2.75427 2.76328 2.77434 2.79154 2.80498 Alpha virt. eigenvalues -- 2.81561 2.82475 2.83106 2.84359 2.84655 Alpha virt. eigenvalues -- 2.88117 2.89579 2.90110 2.91528 2.92333 Alpha virt. eigenvalues -- 2.94495 2.95472 2.97780 2.99139 3.01373 Alpha virt. eigenvalues -- 3.01762 3.02251 3.03325 3.05170 3.06806 Alpha virt. eigenvalues -- 3.07633 3.09892 3.10582 3.12408 3.13192 Alpha virt. eigenvalues -- 3.14923 3.15973 3.19421 3.19934 3.20521 Alpha virt. eigenvalues -- 3.20995 3.22018 3.24497 3.25384 3.25811 Alpha virt. eigenvalues -- 3.26655 3.27462 3.29787 3.30104 3.31019 Alpha virt. eigenvalues -- 3.31585 3.33440 3.35020 3.35617 3.37273 Alpha virt. eigenvalues -- 3.37829 3.38348 3.39257 3.40632 3.42677 Alpha virt. eigenvalues -- 3.44201 3.45795 3.46322 3.47242 3.49706 Alpha virt. eigenvalues -- 3.50073 3.52318 3.53145 3.53865 3.54828 Alpha virt. eigenvalues -- 3.55708 3.56863 3.57730 3.60540 3.61058 Alpha virt. eigenvalues -- 3.63281 3.64449 3.65653 3.67016 3.67997 Alpha virt. eigenvalues -- 3.68895 3.70019 3.71116 3.73976 3.74617 Alpha virt. eigenvalues -- 3.75455 3.76352 3.77738 3.79731 3.82491 Alpha virt. eigenvalues -- 3.82849 3.86601 3.87312 3.89992 3.90816 Alpha virt. eigenvalues -- 3.91343 3.94164 3.95595 3.96194 3.96381 Alpha virt. eigenvalues -- 3.98032 3.99141 3.99922 4.01949 4.04185 Alpha virt. eigenvalues -- 4.04856 4.06652 4.08125 4.08627 4.09309 Alpha virt. eigenvalues -- 4.10195 4.10517 4.11883 4.12444 4.13229 Alpha virt. eigenvalues -- 4.13369 4.14866 4.16300 4.17144 4.17603 Alpha virt. eigenvalues -- 4.18440 4.19123 4.19979 4.20842 4.23182 Alpha virt. eigenvalues -- 4.24326 4.26042 4.26891 4.30203 4.32011 Alpha virt. eigenvalues -- 4.32737 4.36594 4.36996 4.37718 4.40843 Alpha virt. eigenvalues -- 4.43874 4.47366 4.49108 4.50390 4.52149 Alpha virt. eigenvalues -- 4.55558 4.55591 4.58706 4.59348 4.61349 Alpha virt. eigenvalues -- 4.63595 4.64739 4.65612 4.65996 4.67619 Alpha virt. eigenvalues -- 4.68872 4.70311 4.71945 4.73171 4.75106 Alpha virt. eigenvalues -- 4.76642 4.77554 4.79437 4.80362 4.81220 Alpha virt. eigenvalues -- 4.83247 4.85316 4.87750 4.93896 4.98287 Alpha virt. eigenvalues -- 5.02403 5.06414 5.10085 5.12287 5.14557 Alpha virt. eigenvalues -- 5.17180 5.18101 5.19537 5.21008 5.22563 Alpha virt. eigenvalues -- 5.22763 5.24048 5.24810 5.28640 5.31520 Alpha virt. eigenvalues -- 5.32447 5.33089 5.35568 5.36485 5.37437 Alpha virt. eigenvalues -- 5.39004 5.41161 5.42003 5.42811 5.44472 Alpha virt. eigenvalues -- 5.48184 5.48803 5.51207 5.54132 5.56172 Alpha virt. eigenvalues -- 5.58597 5.61204 5.63341 5.64772 5.65648 Alpha virt. eigenvalues -- 5.68518 5.70045 5.70488 5.74571 5.75643 Alpha virt. eigenvalues -- 5.91414 5.98444 6.10360 6.11904 6.37698 Alpha virt. eigenvalues -- 6.39995 6.41572 6.52522 6.53420 6.54759 Alpha virt. eigenvalues -- 6.61708 6.71352 6.74537 6.77354 6.81566 Alpha virt. eigenvalues -- 6.87471 7.02176 7.35968 7.37265 7.38967 Alpha virt. eigenvalues -- 7.44520 7.65994 22.84582 23.08659 23.56522 Alpha virt. eigenvalues -- 23.63578 23.65558 23.82935 43.72286 44.07583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962249 0.267373 0.308623 -0.037314 -0.044512 -0.011501 2 C 0.267373 4.891329 -0.023671 0.010045 -0.000308 -0.017165 3 C 0.308623 -0.023671 4.906093 0.412279 0.419428 0.403849 4 H -0.037314 0.010045 0.412279 0.562627 -0.018895 -0.021029 5 H -0.044512 -0.000308 0.419428 -0.018895 0.542481 -0.018534 6 H -0.011501 -0.017165 0.403849 -0.021029 -0.018534 0.558819 7 C 0.321081 -0.049665 -0.052852 -0.009664 -0.006258 0.008534 8 H -0.007234 -0.022018 0.008191 0.000059 -0.000119 -0.000379 9 H -0.043266 -0.004968 -0.006814 -0.000321 0.003081 0.000028 10 H -0.042873 0.013182 -0.009203 0.002997 0.000384 0.000120 11 C 0.287416 0.001672 -0.039779 -0.007792 0.006952 -0.007355 12 H -0.039233 0.006848 -0.008244 0.003718 0.000140 -0.000693 13 H -0.026973 -0.001685 -0.006107 0.000113 -0.000227 0.002548 14 H -0.026340 -0.006839 0.008187 -0.000059 -0.000349 -0.000111 15 C -0.038716 0.307011 -0.015196 -0.000054 -0.002019 0.001810 16 H -0.004041 -0.014517 0.000869 0.000101 -0.000437 -0.001108 17 H 0.005130 -0.026405 0.000625 0.000002 -0.000071 0.000212 18 H 0.014041 -0.043987 -0.008208 0.000263 0.000026 -0.000833 19 O -0.008129 0.025383 -0.009216 0.000146 0.008785 0.000209 20 H 0.001147 -0.002437 0.000256 -0.000029 -0.000724 0.000004 21 H -0.000456 -0.002448 0.000630 -0.000021 -0.000410 -0.000013 22 O -0.070912 0.422698 0.002295 -0.000164 0.000198 -0.000084 23 H 0.011593 -0.034451 -0.000603 0.000032 -0.000019 -0.000011 7 8 9 10 11 12 1 C 0.321081 -0.007234 -0.043266 -0.042873 0.287416 -0.039233 2 C -0.049665 -0.022018 -0.004968 0.013182 0.001672 0.006848 3 C -0.052852 0.008191 -0.006814 -0.009203 -0.039779 -0.008244 4 H -0.009664 0.000059 -0.000321 0.002997 -0.007792 0.003718 5 H -0.006258 -0.000119 0.003081 0.000384 0.006952 0.000140 6 H 0.008534 -0.000379 0.000028 0.000120 -0.007355 -0.000693 7 C 4.918783 0.402301 0.406632 0.414559 -0.042760 -0.006022 8 H 0.402301 0.554122 -0.020011 -0.019464 -0.007988 0.000151 9 H 0.406632 -0.020011 0.556162 -0.016492 0.006467 -0.000199 10 H 0.414559 -0.019464 -0.016492 0.557972 -0.006486 0.001968 11 C -0.042760 -0.007988 0.006467 -0.006486 4.897663 0.411658 12 H -0.006022 0.000151 -0.000199 0.001968 0.411658 0.552548 13 H 0.008236 -0.000055 -0.000338 0.000065 0.403546 -0.017426 14 H -0.010314 0.003739 0.000026 -0.000387 0.413092 -0.018461 15 C 0.002344 -0.000976 0.002979 0.000000 -0.007528 -0.000412 16 H 0.000176 -0.000010 -0.000383 -0.000032 0.001616 -0.000012 17 H -0.000452 0.000001 -0.000020 0.000017 -0.001068 0.000057 18 H 0.000715 -0.000021 -0.000105 -0.000049 -0.002170 0.000069 19 O -0.012417 -0.000257 0.020414 0.000471 -0.000286 -0.000001 20 H -0.000718 -0.000007 0.000521 0.000008 0.000007 -0.000001 21 H -0.000500 0.000030 0.000498 0.000009 0.000007 -0.000001 22 O -0.000288 0.006738 0.000065 0.000121 -0.002879 0.000029 23 H -0.000482 -0.000229 -0.000196 0.000010 -0.000320 0.000055 13 14 15 16 17 18 1 C -0.026973 -0.026340 -0.038716 -0.004041 0.005130 0.014041 2 C -0.001685 -0.006839 0.307011 -0.014517 -0.026405 -0.043987 3 C -0.006107 0.008187 -0.015196 0.000869 0.000625 -0.008208 4 H 0.000113 -0.000059 -0.000054 0.000101 0.000002 0.000263 5 H -0.000227 -0.000349 -0.002019 -0.000437 -0.000071 0.000026 6 H 0.002548 -0.000111 0.001810 -0.001108 0.000212 -0.000833 7 C 0.008236 -0.010314 0.002344 0.000176 -0.000452 0.000715 8 H -0.000055 0.003739 -0.000976 -0.000010 0.000001 -0.000021 9 H -0.000338 0.000026 0.002979 -0.000383 -0.000020 -0.000105 10 H 0.000065 -0.000387 0.000000 -0.000032 0.000017 -0.000049 11 C 0.403546 0.413092 -0.007528 0.001616 -0.001068 -0.002170 12 H -0.017426 -0.018461 -0.000412 -0.000012 0.000057 0.000069 13 H 0.536349 -0.016572 -0.002588 0.000082 -0.000374 0.000553 14 H -0.016572 0.528687 0.001108 -0.000035 0.000073 -0.000125 15 C -0.002588 0.001108 4.852190 0.366922 0.404420 0.412456 16 H 0.000082 -0.000035 0.366922 0.494385 -0.009735 -0.009675 17 H -0.000374 0.000073 0.404420 -0.009735 0.519068 -0.016821 18 H 0.000553 -0.000125 0.412456 -0.009675 -0.016821 0.523834 19 O 0.000005 -0.000010 -0.023347 0.020993 0.000111 0.000623 20 H -0.000000 0.000000 0.001483 -0.001207 -0.000012 -0.000027 21 H -0.000000 0.000000 0.002064 -0.001417 -0.000045 -0.000032 22 O 0.000294 0.002537 -0.046470 -0.001497 -0.004424 0.003096 23 H -0.000023 -0.000265 -0.009444 0.000575 0.005325 0.000524 19 20 21 22 23 1 C -0.008129 0.001147 -0.000456 -0.070912 0.011593 2 C 0.025383 -0.002437 -0.002448 0.422698 -0.034451 3 C -0.009216 0.000256 0.000630 0.002295 -0.000603 4 H 0.000146 -0.000029 -0.000021 -0.000164 0.000032 5 H 0.008785 -0.000724 -0.000410 0.000198 -0.000019 6 H 0.000209 0.000004 -0.000013 -0.000084 -0.000011 7 C -0.012417 -0.000718 -0.000500 -0.000288 -0.000482 8 H -0.000257 -0.000007 0.000030 0.006738 -0.000229 9 H 0.020414 0.000521 0.000498 0.000065 -0.000196 10 H 0.000471 0.000008 0.000009 0.000121 0.000010 11 C -0.000286 0.000007 0.000007 -0.002879 -0.000320 12 H -0.000001 -0.000001 -0.000001 0.000029 0.000055 13 H 0.000005 -0.000000 -0.000000 0.000294 -0.000023 14 H -0.000010 0.000000 0.000000 0.002537 -0.000265 15 C -0.023347 0.001483 0.002064 -0.046470 -0.009444 16 H 0.020993 -0.001207 -0.001417 -0.001497 0.000575 17 H 0.000111 -0.000012 -0.000045 -0.004424 0.005325 18 H 0.000623 -0.000027 -0.000032 0.003096 0.000524 19 O 7.775987 0.313948 0.311873 -0.006966 0.000362 20 H 0.313948 0.470752 -0.012400 0.000407 0.000004 21 H 0.311873 -0.012400 0.465534 0.001843 -0.000200 22 O -0.006966 0.000407 0.001843 7.504549 0.322641 23 H 0.000362 0.000004 -0.000200 0.322641 0.435757 Mulliken charges: 1 1 C 0.222847 2 C 0.305023 3 C -0.291431 4 H 0.102959 5 H 0.111411 6 H 0.102684 7 C -0.290971 8 H 0.103436 9 H 0.096240 10 H 0.103104 11 C -0.303685 12 H 0.113463 13 H 0.120577 14 H 0.122417 15 C -0.208038 16 H 0.158388 17 H 0.124386 18 H 0.125854 19 O -0.418681 20 H 0.229023 21 H 0.235454 22 O -0.133827 23 H 0.269367 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222847 2 C 0.305023 3 C 0.025624 7 C 0.011810 11 C 0.052772 15 C 0.200589 19 O 0.045797 22 O 0.135539 Electronic spatial extent (au): = 1124.0045 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4478 Y= -4.2368 Z= -0.9425 Tot= 4.5755 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9834 YY= -33.9429 ZZ= -43.6537 XY= -0.1102 XZ= 2.9210 YZ= 3.8202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5433 YY= 3.5838 ZZ= -6.1271 XY= -0.1102 XZ= 2.9210 YZ= 3.8202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.2183 YYY= -20.0132 ZZZ= 12.0516 XYY= 2.7155 XXY= 8.2465 XXZ= -2.4347 XZZ= -4.5239 YZZ= -6.8583 YYZ= -5.2553 XYZ= -5.9432 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.5349 YYYY= -395.9828 ZZZZ= -325.5086 XXXY= -61.1382 XXXZ= 18.7438 YYYX= -47.4026 YYYZ= 40.6019 ZZZX= 3.3278 ZZZY= 18.0003 XXYY= -177.1216 XXZZ= -129.4249 YYZZ= -114.3651 XXYZ= 16.7224 YYXZ= 7.2325 ZZXY= -11.8458 N-N= 4.347584393250D+02 E-N=-1.762408168364D+03 KE= 3.860994941467D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.949 5.023 115.132 1.387 3.177 115.520 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32126. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010765 -0.000019115 0.000022496 2 6 0.000032048 -0.000023098 -0.000050210 3 6 -0.000004711 -0.000079383 0.000028752 4 1 -0.000081225 -0.000072164 0.000066594 5 1 0.000015429 -0.000173314 0.000053314 6 1 0.000060425 -0.000079747 -0.000005435 7 6 0.000015534 -0.000000073 0.000012311 8 1 0.000114402 0.000076578 0.000020930 9 1 0.000025049 -0.000092635 -0.000047501 10 1 -0.000062491 0.000013061 0.000099466 11 6 0.000359653 0.000081084 0.000079861 12 1 -0.000236514 0.000035474 -0.000922158 13 1 -0.000103757 0.000936581 0.000471524 14 1 -0.000008266 -0.000680048 0.000511012 15 6 -0.000056266 -0.000083282 -0.000047925 16 1 0.000080718 0.000238185 0.000077777 17 1 -0.000383132 -0.000057857 -0.000118097 18 1 0.000153633 -0.000243722 -0.000207518 19 8 -0.000037500 0.000054750 -0.000041431 20 1 0.000083213 -0.000089021 0.000153691 21 1 -0.000099334 0.000199124 0.000032487 22 8 0.000065331 0.000026572 -0.000074463 23 1 0.000056995 0.000032050 -0.000115477 ------------------------------------------------------------------- Cartesian Forces: Max 0.000936581 RMS 0.000225086 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 48 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 4.79608 # OF POINTS ALONG THE PATH = 48 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.474341 0.547004 -0.101912 2 6 0 0.127125 -0.891440 -0.225837 3 6 0 0.036073 1.128605 1.249021 4 1 0 0.320609 2.178933 1.271098 5 1 0 -1.042874 1.063208 1.370543 6 1 0 0.516641 0.639454 2.093368 7 6 0 -0.083287 1.386504 -1.256203 8 1 0 0.210628 0.992195 -2.225713 9 1 0 -1.169920 1.424362 -1.206932 10 1 0 0.305590 2.399214 -1.167735 11 6 0 2.039304 0.516326 -0.179180 12 1 0 2.396311 1.487284 0.161045 13 1 0 2.477426 -0.247766 0.462137 14 1 0 2.367519 0.350164 -1.203068 15 6 0 0.079421 -1.819384 0.912850 16 1 0 -0.961766 -1.818389 1.252399 17 1 0 0.345868 -2.833541 0.621118 18 1 0 0.699245 -1.481078 1.736120 19 8 0 -2.646245 -0.630384 -0.075680 20 1 0 -3.239144 0.007353 0.334211 21 1 0 -3.013563 -0.778152 -0.953227 22 8 0 -0.051583 -1.329080 -1.412749 23 1 0 -0.187718 -2.291391 -1.455674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 1.534718 2.502814 0.000000 4 H 2.138219 3.421321 1.088411 0.000000 5 H 2.176358 2.781721 1.087737 1.764602 0.000000 6 H 2.197634 2.806078 1.087721 1.756289 1.770348 7 C 1.532349 2.508975 2.521290 2.679240 2.815159 8 H 2.185925 2.748556 3.481788 3.694338 3.809116 9 H 2.166660 2.829807 2.752016 2.988593 2.605754 10 H 2.143627 3.427452 2.743683 2.448807 3.169563 11 C 1.567170 2.374955 2.535267 2.796691 3.492928 12 H 2.155746 3.310167 2.623559 2.453392 3.670248 13 H 2.227591 2.532102 2.910977 3.345914 3.864759 14 H 2.198957 2.741519 3.471937 3.695366 4.331592 15 C 2.604898 1.469681 2.967411 4.021573 3.127037 16 H 3.080852 2.056721 3.111345 4.198026 2.885158 17 H 3.459388 2.130009 4.023535 5.054504 4.204152 18 H 2.746281 2.127033 2.736331 3.708812 3.105159 19 O 3.335414 2.789673 3.470404 4.302127 2.744196 20 H 3.777750 3.528916 3.580660 4.273799 2.648096 21 H 3.827041 3.225810 4.217332 4.980831 3.560074 22 O 2.348315 1.277586 3.623937 4.432575 3.801634 23 H 3.213640 1.889838 4.365985 5.260939 4.469019 6 7 8 9 10 6 H 0.000000 7 C 3.483909 0.000000 8 H 4.344253 1.087113 0.000000 9 H 3.788476 1.088408 1.769348 0.000000 10 H 3.711616 1.088409 1.762963 1.768899 0.000000 11 C 2.738273 2.534281 2.785463 3.489974 2.743770 12 H 2.825924 2.857823 3.273979 3.820120 2.639770 13 H 2.700509 3.490097 3.728326 4.345679 3.792078 14 H 3.791560 2.661442 2.471879 3.696943 2.907130 15 C 2.762366 3.874142 4.215776 4.071390 4.709199 16 H 2.988965 4.163670 4.622894 4.075177 5.025079 17 H 3.776027 4.638673 4.770639 4.875358 5.530222 18 H 2.158154 4.217745 4.695950 4.538382 4.862510 19 O 4.039939 3.468461 3.926464 2.771506 4.368567 20 H 4.195248 3.793534 4.407272 2.943590 4.532326 21 H 4.873776 3.655687 3.892140 2.883480 4.599831 22 O 4.060895 2.720278 2.473456 2.979007 3.753370 23 H 4.656359 3.684781 3.396112 3.851417 4.725256 11 12 13 14 15 11 C 0.000000 12 H 1.089021 0.000000 13 H 1.089529 1.762848 0.000000 14 H 1.087971 1.776140 1.772712 0.000000 15 C 3.238705 4.106974 2.902335 3.797294 0.000000 16 H 4.062848 4.836859 3.862566 4.670769 1.095156 17 H 3.837944 4.804738 3.354855 4.189357 1.088401 18 H 3.074696 3.764580 2.511179 3.843880 1.084622 19 O 4.824937 5.474296 5.166008 5.231664 3.133715 20 H 5.327723 5.829110 5.723689 5.823694 3.832057 21 H 5.273166 5.969969 5.695219 5.503777 3.759382 22 O 3.049430 4.049805 3.328712 2.952267 2.380330 23 H 3.804253 4.854830 3.867479 3.683865 2.429827 16 17 18 19 20 16 H 0.000000 17 H 1.771710 0.000000 18 H 1.762590 1.788088 0.000000 19 O 2.452064 3.780499 3.898538 0.000000 20 H 3.059878 4.583155 4.437531 0.962418 0.000000 21 H 3.186965 4.241339 4.638063 0.962728 1.524927 22 O 2.858474 2.560857 3.240713 3.001367 3.872786 23 H 2.855966 2.211720 3.410404 3.272259 4.218899 21 22 23 21 H 0.000000 22 O 3.047623 0.000000 23 H 3.244648 0.972840 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1073076 1.5024051 1.3704117 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.7988027990 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7643695860 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32123. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.24D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000630 -0.000306 -0.000611 Rot= 1.000000 -0.000294 0.000103 0.000000 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7272747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 500. Iteration 1 A*A^-1 deviation from orthogonality is 3.12D-15 for 1536 743. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1527. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 1205 332. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.149015609 A.U. after 7 cycles NFock= 7 Conv=0.60D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27233246D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26483 -19.14996 -10.36168 -10.23857 -10.21850 Alpha occ. eigenvalues -- -10.19807 -10.18540 -10.18105 -1.18748 -1.03492 Alpha occ. eigenvalues -- -0.88312 -0.80505 -0.73416 -0.72046 -0.70667 Alpha occ. eigenvalues -- -0.62249 -0.56584 -0.55401 -0.52753 -0.52555 Alpha occ. eigenvalues -- -0.47373 -0.46446 -0.45020 -0.44117 -0.43965 Alpha occ. eigenvalues -- -0.41739 -0.41400 -0.40716 -0.39379 -0.38357 Alpha occ. eigenvalues -- -0.36739 -0.36559 -0.34028 Alpha virt. eigenvalues -- -0.11364 -0.00654 0.02290 0.03763 0.05793 Alpha virt. eigenvalues -- 0.06907 0.07533 0.07871 0.08634 0.09674 Alpha virt. eigenvalues -- 0.10090 0.11096 0.11973 0.12562 0.13635 Alpha virt. eigenvalues -- 0.14143 0.14829 0.15404 0.16340 0.17180 Alpha virt. eigenvalues -- 0.17795 0.18976 0.20667 0.21939 0.23587 Alpha virt. eigenvalues -- 0.24725 0.25144 0.26539 0.27524 0.28946 Alpha virt. eigenvalues -- 0.30282 0.30840 0.32437 0.33081 0.35953 Alpha virt. eigenvalues -- 0.36925 0.37360 0.38028 0.38261 0.38863 Alpha virt. eigenvalues -- 0.39388 0.39840 0.40157 0.42019 0.43023 Alpha virt. eigenvalues -- 0.43165 0.44282 0.44591 0.44867 0.45611 Alpha virt. eigenvalues -- 0.45807 0.46693 0.47821 0.48942 0.49388 Alpha virt. eigenvalues -- 0.50262 0.51111 0.52448 0.53737 0.54328 Alpha virt. eigenvalues -- 0.56571 0.56884 0.58829 0.59879 0.60856 Alpha virt. eigenvalues -- 0.62188 0.64759 0.66350 0.68463 0.70178 Alpha virt. eigenvalues -- 0.72060 0.74204 0.75572 0.76342 0.78271 Alpha virt. eigenvalues -- 0.79303 0.80748 0.81224 0.83281 0.84004 Alpha virt. eigenvalues -- 0.85306 0.88166 0.88988 0.89735 0.90614 Alpha virt. eigenvalues -- 0.91858 0.93054 0.94080 0.94495 0.95843 Alpha virt. eigenvalues -- 0.96612 0.97703 0.99456 1.00274 1.01435 Alpha virt. eigenvalues -- 1.04016 1.05122 1.05950 1.07099 1.08853 Alpha virt. eigenvalues -- 1.09367 1.11438 1.11839 1.13589 1.13900 Alpha virt. eigenvalues -- 1.15880 1.16394 1.18283 1.18800 1.20077 Alpha virt. eigenvalues -- 1.22521 1.23105 1.24286 1.26372 1.27651 Alpha virt. eigenvalues -- 1.28475 1.29303 1.30220 1.31520 1.33518 Alpha virt. eigenvalues -- 1.34500 1.34754 1.37477 1.38738 1.40311 Alpha virt. eigenvalues -- 1.41424 1.43209 1.44307 1.45628 1.47624 Alpha virt. eigenvalues -- 1.47993 1.49523 1.49702 1.49999 1.51856 Alpha virt. eigenvalues -- 1.53673 1.54829 1.55650 1.56666 1.57490 Alpha virt. eigenvalues -- 1.58625 1.60202 1.60727 1.61670 1.64101 Alpha virt. eigenvalues -- 1.68612 1.69576 1.69715 1.74138 1.75503 Alpha virt. eigenvalues -- 1.77324 1.79484 1.80890 1.85076 1.86799 Alpha virt. eigenvalues -- 1.89030 1.90383 1.92012 1.94264 1.95287 Alpha virt. eigenvalues -- 1.97137 1.99860 2.02062 2.04177 2.05951 Alpha virt. eigenvalues -- 2.09469 2.12825 2.13910 2.17428 2.19849 Alpha virt. eigenvalues -- 2.20595 2.23305 2.27192 2.30789 2.35609 Alpha virt. eigenvalues -- 2.38092 2.41499 2.44348 2.46930 2.47447 Alpha virt. eigenvalues -- 2.48713 2.51088 2.52054 2.54587 2.57082 Alpha virt. eigenvalues -- 2.57917 2.60111 2.61609 2.63193 2.63704 Alpha virt. eigenvalues -- 2.67786 2.68269 2.70656 2.72496 2.74308 Alpha virt. eigenvalues -- 2.75730 2.76292 2.77461 2.79296 2.80456 Alpha virt. eigenvalues -- 2.81572 2.82599 2.83193 2.84459 2.84754 Alpha virt. eigenvalues -- 2.88004 2.89729 2.90074 2.91378 2.92410 Alpha virt. eigenvalues -- 2.94510 2.95463 2.97880 2.99276 3.01461 Alpha virt. eigenvalues -- 3.01676 3.02310 3.03200 3.05129 3.06747 Alpha virt. eigenvalues -- 3.07550 3.09936 3.10532 3.12456 3.13376 Alpha virt. eigenvalues -- 3.14898 3.15962 3.19429 3.19954 3.20578 Alpha virt. eigenvalues -- 3.20981 3.22019 3.24642 3.25449 3.25840 Alpha virt. eigenvalues -- 3.26676 3.27365 3.29707 3.30184 3.31055 Alpha virt. eigenvalues -- 3.31582 3.33389 3.35026 3.35622 3.37195 Alpha virt. eigenvalues -- 3.37724 3.38205 3.39287 3.40585 3.42706 Alpha virt. eigenvalues -- 3.44143 3.45624 3.46276 3.47262 3.49535 Alpha virt. eigenvalues -- 3.50031 3.52283 3.53215 3.54027 3.54810 Alpha virt. eigenvalues -- 3.55792 3.57107 3.57622 3.60609 3.61096 Alpha virt. eigenvalues -- 3.63293 3.64310 3.65658 3.67132 3.68080 Alpha virt. eigenvalues -- 3.68828 3.69952 3.71083 3.73849 3.74755 Alpha virt. eigenvalues -- 3.75515 3.76263 3.77777 3.79733 3.82437 Alpha virt. eigenvalues -- 3.82752 3.86521 3.87320 3.89885 3.90847 Alpha virt. eigenvalues -- 3.91377 3.94187 3.95631 3.96204 3.96438 Alpha virt. eigenvalues -- 3.98069 3.99159 4.00069 4.02225 4.04298 Alpha virt. eigenvalues -- 4.04820 4.06794 4.08033 4.08607 4.09268 Alpha virt. eigenvalues -- 4.10213 4.10598 4.11919 4.12476 4.13184 Alpha virt. eigenvalues -- 4.13359 4.14987 4.16194 4.17205 4.17618 Alpha virt. eigenvalues -- 4.18493 4.19141 4.20004 4.20790 4.23190 Alpha virt. eigenvalues -- 4.24256 4.26060 4.27053 4.30303 4.31938 Alpha virt. eigenvalues -- 4.32481 4.36663 4.37010 4.37709 4.40912 Alpha virt. eigenvalues -- 4.44007 4.47461 4.49121 4.50381 4.52015 Alpha virt. eigenvalues -- 4.55705 4.55791 4.58820 4.59545 4.61219 Alpha virt. eigenvalues -- 4.63500 4.64780 4.65679 4.65992 4.67547 Alpha virt. eigenvalues -- 4.68758 4.70446 4.71961 4.73219 4.75148 Alpha virt. eigenvalues -- 4.76754 4.77629 4.79285 4.80359 4.81225 Alpha virt. eigenvalues -- 4.83219 4.85197 4.87674 4.93892 4.98197 Alpha virt. eigenvalues -- 5.02672 5.06433 5.10063 5.12313 5.14671 Alpha virt. eigenvalues -- 5.17234 5.18220 5.19508 5.21100 5.22458 Alpha virt. eigenvalues -- 5.22796 5.24131 5.24861 5.28603 5.31552 Alpha virt. eigenvalues -- 5.32383 5.32917 5.35577 5.36439 5.37438 Alpha virt. eigenvalues -- 5.39083 5.40991 5.42226 5.42730 5.44492 Alpha virt. eigenvalues -- 5.48392 5.49209 5.51421 5.54186 5.56109 Alpha virt. eigenvalues -- 5.58580 5.61213 5.63325 5.64836 5.65728 Alpha virt. eigenvalues -- 5.68504 5.70129 5.70506 5.74610 5.75579 Alpha virt. eigenvalues -- 5.91388 5.98522 6.10310 6.11902 6.37704 Alpha virt. eigenvalues -- 6.40005 6.41583 6.52540 6.53443 6.54776 Alpha virt. eigenvalues -- 6.61736 6.71340 6.74431 6.77303 6.81611 Alpha virt. eigenvalues -- 6.87453 7.02180 7.35966 7.37286 7.38961 Alpha virt. eigenvalues -- 7.44529 7.65989 22.84663 23.08806 23.56835 Alpha virt. eigenvalues -- 23.63377 23.65531 23.83080 43.72297 44.07596 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962213 0.267530 0.308773 -0.037309 -0.044791 -0.011124 2 C 0.267530 4.890578 -0.023815 0.010006 -0.000152 -0.017321 3 C 0.308773 -0.023815 4.906764 0.412362 0.419533 0.403603 4 H -0.037309 0.010006 0.412362 0.562233 -0.018827 -0.020950 5 H -0.044791 -0.000152 0.419533 -0.018827 0.542277 -0.018626 6 H -0.011124 -0.017321 0.403603 -0.020950 -0.018626 0.559199 7 C 0.320933 -0.049673 -0.052834 -0.009681 -0.006187 0.008519 8 H -0.007086 -0.022117 0.008206 0.000061 -0.000121 -0.000379 9 H -0.043114 -0.004960 -0.006822 -0.000316 0.003086 0.000027 10 H -0.042856 0.013145 -0.009217 0.003014 0.000383 0.000122 11 C 0.287735 0.001565 -0.040230 -0.007667 0.006971 -0.007557 12 H -0.039260 0.006967 -0.008149 0.003697 0.000125 -0.000650 13 H -0.026213 -0.002053 -0.006507 0.000109 -0.000218 0.002642 14 H -0.026320 -0.006871 0.008238 -0.000069 -0.000350 -0.000107 15 C -0.038803 0.307717 -0.014818 -0.000060 -0.002073 0.001927 16 H -0.004342 -0.014416 0.000884 0.000103 -0.000449 -0.001144 17 H 0.005291 -0.026425 0.000594 0.000003 -0.000072 0.000214 18 H 0.013852 -0.043849 -0.008165 0.000255 0.000037 -0.000875 19 O -0.008044 0.025127 -0.009249 0.000143 0.008820 0.000211 20 H 0.001172 -0.002433 0.000267 -0.000028 -0.000725 0.000004 21 H -0.000434 -0.002426 0.000633 -0.000021 -0.000409 -0.000013 22 O -0.070911 0.422637 0.002296 -0.000164 0.000202 -0.000086 23 H 0.011590 -0.034349 -0.000604 0.000032 -0.000018 -0.000011 7 8 9 10 11 12 1 C 0.320933 -0.007086 -0.043114 -0.042856 0.287735 -0.039260 2 C -0.049673 -0.022117 -0.004960 0.013145 0.001565 0.006967 3 C -0.052834 0.008206 -0.006822 -0.009217 -0.040230 -0.008149 4 H -0.009681 0.000061 -0.000316 0.003014 -0.007667 0.003697 5 H -0.006187 -0.000121 0.003086 0.000383 0.006971 0.000125 6 H 0.008519 -0.000379 0.000027 0.000122 -0.007557 -0.000650 7 C 4.919629 0.402281 0.406381 0.414661 -0.043463 -0.006373 8 H 0.402281 0.553887 -0.019965 -0.019428 -0.007997 0.000140 9 H 0.406381 -0.019965 0.555945 -0.016521 0.006501 -0.000186 10 H 0.414661 -0.019428 -0.016521 0.558265 -0.006657 0.002058 11 C -0.043463 -0.007997 0.006501 -0.006657 4.898914 0.411841 12 H -0.006373 0.000140 -0.000186 0.002058 0.411841 0.552420 13 H 0.008320 -0.000061 -0.000338 0.000064 0.403868 -0.017520 14 H -0.010098 0.003770 0.000007 -0.000364 0.412766 -0.018313 15 C 0.002292 -0.000982 0.002978 0.000001 -0.007577 -0.000405 16 H 0.000189 -0.000011 -0.000384 -0.000032 0.001637 -0.000013 17 H -0.000453 0.000001 -0.000020 0.000017 -0.001046 0.000056 18 H 0.000714 -0.000021 -0.000106 -0.000049 -0.002111 0.000068 19 O -0.012632 -0.000244 0.020552 0.000470 -0.000288 -0.000001 20 H -0.000714 -0.000006 0.000512 0.000008 0.000007 -0.000001 21 H -0.000507 0.000030 0.000501 0.000009 0.000008 -0.000001 22 O -0.000135 0.006684 0.000060 0.000121 -0.003198 0.000022 23 H -0.000490 -0.000225 -0.000196 0.000010 -0.000297 0.000056 13 14 15 16 17 18 1 C -0.026213 -0.026320 -0.038803 -0.004342 0.005291 0.013852 2 C -0.002053 -0.006871 0.307717 -0.014416 -0.026425 -0.043849 3 C -0.006507 0.008238 -0.014818 0.000884 0.000594 -0.008165 4 H 0.000109 -0.000069 -0.000060 0.000103 0.000003 0.000255 5 H -0.000218 -0.000350 -0.002073 -0.000449 -0.000072 0.000037 6 H 0.002642 -0.000107 0.001927 -0.001144 0.000214 -0.000875 7 C 0.008320 -0.010098 0.002292 0.000189 -0.000453 0.000714 8 H -0.000061 0.003770 -0.000982 -0.000011 0.000001 -0.000021 9 H -0.000338 0.000007 0.002978 -0.000384 -0.000020 -0.000106 10 H 0.000064 -0.000364 0.000001 -0.000032 0.000017 -0.000049 11 C 0.403868 0.412766 -0.007577 0.001637 -0.001046 -0.002111 12 H -0.017520 -0.018313 -0.000405 -0.000013 0.000056 0.000068 13 H 0.535708 -0.016480 -0.002559 0.000075 -0.000334 0.000576 14 H -0.016480 0.528174 0.001174 -0.000035 0.000068 -0.000131 15 C -0.002559 0.001174 4.849765 0.367192 0.404452 0.412342 16 H 0.000075 -0.000035 0.367192 0.494783 -0.009807 -0.009708 17 H -0.000334 0.000068 0.404452 -0.009807 0.519767 -0.016805 18 H 0.000576 -0.000131 0.412342 -0.009708 -0.016805 0.523620 19 O 0.000004 -0.000010 -0.023093 0.020834 0.000080 0.000644 20 H -0.000000 0.000000 0.001448 -0.001202 -0.000011 -0.000028 21 H -0.000000 0.000000 0.002049 -0.001403 -0.000044 -0.000033 22 O 0.000311 0.002639 -0.046439 -0.001433 -0.004488 0.003081 23 H -0.000021 -0.000284 -0.009559 0.000575 0.005379 0.000525 19 20 21 22 23 1 C -0.008044 0.001172 -0.000434 -0.070911 0.011590 2 C 0.025127 -0.002433 -0.002426 0.422637 -0.034349 3 C -0.009249 0.000267 0.000633 0.002296 -0.000604 4 H 0.000143 -0.000028 -0.000021 -0.000164 0.000032 5 H 0.008820 -0.000725 -0.000409 0.000202 -0.000018 6 H 0.000211 0.000004 -0.000013 -0.000086 -0.000011 7 C -0.012632 -0.000714 -0.000507 -0.000135 -0.000490 8 H -0.000244 -0.000006 0.000030 0.006684 -0.000225 9 H 0.020552 0.000512 0.000501 0.000060 -0.000196 10 H 0.000470 0.000008 0.000009 0.000121 0.000010 11 C -0.000288 0.000007 0.000008 -0.003198 -0.000297 12 H -0.000001 -0.000001 -0.000001 0.000022 0.000056 13 H 0.000004 -0.000000 -0.000000 0.000311 -0.000021 14 H -0.000010 0.000000 0.000000 0.002639 -0.000284 15 C -0.023093 0.001448 0.002049 -0.046439 -0.009559 16 H 0.020834 -0.001202 -0.001403 -0.001433 0.000575 17 H 0.000080 -0.000011 -0.000044 -0.004488 0.005379 18 H 0.000644 -0.000028 -0.000033 0.003081 0.000525 19 O 7.775998 0.313928 0.311987 -0.006892 0.000368 20 H 0.313928 0.470753 -0.012432 0.000404 0.000004 21 H 0.311987 -0.012432 0.465483 0.001813 -0.000199 22 O -0.006892 0.000404 0.001813 7.504237 0.322625 23 H 0.000368 0.000004 -0.000199 0.322625 0.435743 Mulliken charges: 1 1 C 0.221517 2 C 0.305588 3 C -0.291743 4 H 0.103075 5 H 0.111586 6 H 0.102374 7 C -0.290679 8 H 0.103584 9 H 0.096380 10 H 0.102777 11 C -0.303725 12 H 0.113422 13 H 0.120628 14 H 0.122595 15 C -0.206969 16 H 0.158106 17 H 0.123585 18 H 0.126168 19 O -0.418714 20 H 0.229074 21 H 0.235409 22 O -0.133386 23 H 0.269348 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221517 2 C 0.305588 3 C 0.025291 7 C 0.012062 11 C 0.052920 15 C 0.200890 19 O 0.045769 22 O 0.135962 Electronic spatial extent (au): = 1123.9980 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4553 Y= -4.2347 Z= -0.9372 Tot= 4.5748 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9742 YY= -33.9593 ZZ= -43.6308 XY= -0.1157 XZ= 2.8861 YZ= 3.8199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5472 YY= 3.5621 ZZ= -6.1094 XY= -0.1157 XZ= 2.8861 YZ= 3.8199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.3995 YYY= -19.9091 ZZZ= 12.0912 XYY= 2.7534 XXY= 8.2738 XXZ= -2.3293 XZZ= -4.5905 YZZ= -6.9336 YYZ= -5.2755 XYZ= -5.9111 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.2963 YYYY= -395.7181 ZZZZ= -325.6122 XXXY= -61.1406 XXXZ= 18.5918 YYYX= -47.3767 YYYZ= 40.5465 ZZZX= 3.4045 ZZZY= 18.0041 XXYY= -177.3541 XXZZ= -129.2292 YYZZ= -114.3154 XXYZ= 16.5508 YYXZ= 7.1085 ZZXY= -12.0205 N-N= 4.347643695860D+02 E-N=-1.762421304884D+03 KE= 3.860998438980D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.875 5.017 115.105 1.371 3.171 115.602 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32123. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007864 -0.000017437 0.000023388 2 6 0.000028038 -0.000019429 -0.000046961 3 6 -0.000006289 -0.000073537 0.000025702 4 1 -0.000061820 -0.000067293 0.000065871 5 1 0.000008504 -0.000147784 0.000043490 6 1 0.000044094 -0.000085184 -0.000003430 7 6 0.000011301 0.000000891 0.000010337 8 1 0.000113145 0.000076499 0.000022227 9 1 0.000024174 -0.000096057 -0.000051192 10 1 -0.000071177 0.000012695 0.000095941 11 6 0.000351637 0.000082821 0.000080953 12 1 -0.000225213 -0.000016260 -0.000853144 13 1 -0.000104980 0.000894110 0.000398648 14 1 -0.000006175 -0.000617526 0.000513775 15 6 -0.000056694 -0.000084188 -0.000037186 16 1 0.000097930 0.000230356 0.000080364 17 1 -0.000374521 -0.000041652 -0.000111142 18 1 0.000146657 -0.000244390 -0.000206310 19 8 -0.000037841 0.000054389 -0.000041400 20 1 0.000079623 -0.000091958 0.000140382 21 1 -0.000087467 0.000191784 0.000030607 22 8 0.000063052 0.000027625 -0.000069464 23 1 0.000056157 0.000031525 -0.000111457 ------------------------------------------------------------------- Cartesian Forces: Max 0.000894110 RMS 0.000212098 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 49 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 4.89586 # OF POINTS ALONG THE PATH = 49 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475026 0.546368 -0.101612 2 6 0 0.128091 -0.892110 -0.227415 3 6 0 0.036054 1.125958 1.249922 4 1 0 0.318601 2.176765 1.273358 5 1 0 -1.042692 1.058369 1.371878 6 1 0 0.517947 0.636485 2.093359 7 6 0 -0.082601 1.386273 -1.255712 8 1 0 0.214799 0.994645 -2.225258 9 1 0 -1.169444 1.420713 -1.208880 10 1 0 0.303041 2.399952 -1.164451 11 6 0 2.039518 0.518388 -0.177932 12 1 0 2.392458 1.499226 0.137418 13 1 0 2.478493 -0.227693 0.483526 14 1 0 2.369776 0.328049 -1.197005 15 6 0 0.078221 -1.820891 0.910289 16 1 0 -0.960845 -1.810033 1.256161 17 1 0 0.333208 -2.837381 0.616529 18 1 0 0.705806 -1.488710 1.730336 19 8 0 -2.645985 -0.629425 -0.076606 20 1 0 -3.237455 0.005299 0.339988 21 1 0 -3.017011 -0.771745 -0.953486 22 8 0 -0.049321 -1.328157 -1.415052 23 1 0 -0.185686 -2.290344 -1.459356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485062 0.000000 3 C 1.534687 2.502717 0.000000 4 H 2.138505 3.421492 1.088383 0.000000 5 H 2.176416 2.780799 1.087720 1.764549 0.000000 6 H 2.197239 2.806169 1.087746 1.756304 1.770344 7 C 1.532428 2.508548 2.521913 2.679932 2.816652 8 H 2.185988 2.749316 3.482251 3.694387 3.811133 9 H 2.166749 2.827724 2.754235 2.991220 2.609152 10 H 2.143590 3.427290 2.742907 2.448054 3.169197 11 C 1.566602 2.376027 2.534122 2.796071 3.491921 12 H 2.154441 3.313449 2.632419 2.459736 3.676751 13 H 2.226082 2.543870 2.895729 3.327220 3.852515 14 H 2.199461 2.730209 3.474244 3.705100 4.333298 15 C 2.604863 1.469521 2.966656 4.021300 3.124044 16 H 3.075370 2.056541 3.100628 4.187104 2.871902 17 H 3.462022 2.130351 4.024617 5.057005 4.200063 18 H 2.747879 2.126612 2.741506 3.714090 3.110201 19 O 3.335239 2.790563 3.469060 4.299520 2.741770 20 H 3.777603 3.529050 3.577670 4.269892 2.644001 21 H 3.828503 3.230067 4.216336 4.977836 3.557327 22 O 2.348172 1.277534 3.623818 4.432538 3.801220 23 H 3.213557 1.889760 4.365831 5.260902 4.468135 6 7 8 9 10 6 H 0.000000 7 C 3.484124 0.000000 8 H 4.344034 1.087124 0.000000 9 H 3.790394 1.088396 1.769375 0.000000 10 H 3.710704 1.088391 1.762948 1.768924 0.000000 11 C 2.736401 2.533421 2.783516 3.489194 2.743875 12 H 2.843205 2.842444 3.252543 3.808651 2.621418 13 H 2.679945 3.491281 3.735764 4.346139 3.788527 14 H 3.788258 2.671598 2.479028 3.704070 2.926642 15 C 2.762555 3.873412 4.216343 4.068850 4.708567 16 H 2.978788 4.158989 4.622623 4.069111 5.018042 17 H 3.779273 4.638689 4.772232 4.870467 5.531949 18 H 2.164147 4.219431 4.696261 4.540958 4.864536 19 O 4.040018 3.467602 3.929173 2.768625 4.365465 20 H 4.192345 3.795583 4.413316 2.946025 4.531315 21 H 4.874659 3.655016 3.896426 2.878473 4.596403 22 O 4.060857 2.719306 2.474187 2.975478 3.753099 23 H 4.656524 3.683695 3.396786 3.847397 4.724902 11 12 13 14 15 11 C 0.000000 12 H 1.089061 0.000000 13 H 1.089433 1.763361 0.000000 14 H 1.088030 1.775628 1.773373 0.000000 15 C 3.240854 4.120217 2.912337 3.782836 0.000000 16 H 4.059600 4.842254 3.863912 4.656442 1.095173 17 H 3.847577 4.824543 3.380889 4.178093 1.088378 18 H 3.073877 3.782848 2.507413 3.826060 1.084751 19 O 4.825109 5.473834 5.170630 5.227801 3.132866 20 H 5.327096 5.828274 5.722496 5.823020 3.828044 21 H 5.275833 5.967389 5.706274 5.503301 3.762290 22 O 3.050154 4.045558 3.347456 2.939828 2.380392 23 H 3.805596 4.853592 3.889367 3.668133 2.430072 16 17 18 19 20 16 H 0.000000 17 H 1.771764 0.000000 18 H 1.762333 1.788382 0.000000 19 O 2.451489 3.772412 3.903577 0.000000 20 H 3.052500 4.572411 4.440095 0.962425 0.000000 21 H 3.191926 4.237424 4.645030 0.962722 1.524948 22 O 2.863295 2.559572 3.238744 3.003719 3.875883 23 H 2.864542 2.208574 3.407567 3.274709 4.221482 21 22 23 21 H 0.000000 22 O 3.054475 0.000000 23 H 3.252452 0.972812 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1073359 1.5021903 1.3706160 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8049372256 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7705011481 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.26D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000629 -0.000283 -0.000610 Rot= 1.000000 -0.000303 0.000117 -0.000003 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7226112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 623. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1133 349. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1534 796. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.149166080 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27772673D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.82D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.57D-02 3.20D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.33D-04 2.15D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 8.19D-07 1.12D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.53D-09 4.46D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.73D-12 1.35D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.61D-15 4.23D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26488 -19.14995 -10.36167 -10.23852 -10.21857 Alpha occ. eigenvalues -- -10.19798 -10.18538 -10.18104 -1.18753 -1.03491 Alpha occ. eigenvalues -- -0.88313 -0.80512 -0.73420 -0.72038 -0.70668 Alpha occ. eigenvalues -- -0.62246 -0.56588 -0.55398 -0.52756 -0.52555 Alpha occ. eigenvalues -- -0.47378 -0.46432 -0.45042 -0.44111 -0.43972 Alpha occ. eigenvalues -- -0.41723 -0.41399 -0.40712 -0.39386 -0.38362 Alpha occ. eigenvalues -- -0.36742 -0.36557 -0.34025 Alpha virt. eigenvalues -- -0.11374 -0.00653 0.02287 0.03757 0.05791 Alpha virt. eigenvalues -- 0.06883 0.07578 0.07857 0.08629 0.09691 Alpha virt. eigenvalues -- 0.10061 0.11107 0.12000 0.12678 0.13645 Alpha virt. eigenvalues -- 0.14174 0.14859 0.15433 0.16270 0.17172 Alpha virt. eigenvalues -- 0.17671 0.19007 0.20603 0.21924 0.23602 Alpha virt. eigenvalues -- 0.24710 0.25131 0.26509 0.27549 0.28976 Alpha virt. eigenvalues -- 0.30273 0.30845 0.32467 0.33077 0.35927 Alpha virt. eigenvalues -- 0.36922 0.37376 0.38073 0.38250 0.38878 Alpha virt. eigenvalues -- 0.39399 0.39791 0.40187 0.42063 0.43076 Alpha virt. eigenvalues -- 0.43149 0.44251 0.44564 0.44857 0.45668 Alpha virt. eigenvalues -- 0.45767 0.46688 0.47842 0.48910 0.49357 Alpha virt. eigenvalues -- 0.50229 0.51110 0.52384 0.53735 0.54357 Alpha virt. eigenvalues -- 0.56623 0.57209 0.58795 0.59973 0.60984 Alpha virt. eigenvalues -- 0.62212 0.64975 0.66317 0.68367 0.70139 Alpha virt. eigenvalues -- 0.71810 0.74088 0.75586 0.76204 0.78186 Alpha virt. eigenvalues -- 0.79215 0.80686 0.81219 0.83397 0.84052 Alpha virt. eigenvalues -- 0.85301 0.88307 0.89092 0.90029 0.90671 Alpha virt. eigenvalues -- 0.92019 0.93183 0.94017 0.94476 0.95836 Alpha virt. eigenvalues -- 0.96556 0.97638 0.99483 1.00124 1.01430 Alpha virt. eigenvalues -- 1.03863 1.04952 1.05913 1.07095 1.08895 Alpha virt. eigenvalues -- 1.09301 1.11364 1.11721 1.13619 1.13828 Alpha virt. eigenvalues -- 1.15766 1.16436 1.18213 1.18801 1.20046 Alpha virt. eigenvalues -- 1.22550 1.23134 1.24445 1.26489 1.27714 Alpha virt. eigenvalues -- 1.28431 1.29265 1.30309 1.31456 1.33363 Alpha virt. eigenvalues -- 1.34698 1.34740 1.37381 1.38755 1.40405 Alpha virt. eigenvalues -- 1.41427 1.43235 1.44422 1.45590 1.47788 Alpha virt. eigenvalues -- 1.48056 1.49480 1.49757 1.50069 1.51860 Alpha virt. eigenvalues -- 1.53699 1.54699 1.55733 1.56671 1.57584 Alpha virt. eigenvalues -- 1.58606 1.60055 1.60618 1.61717 1.64125 Alpha virt. eigenvalues -- 1.68829 1.69666 1.69724 1.74332 1.75531 Alpha virt. eigenvalues -- 1.77407 1.79522 1.81105 1.85169 1.86814 Alpha virt. eigenvalues -- 1.89020 1.90447 1.92091 1.94237 1.95568 Alpha virt. eigenvalues -- 1.97243 1.99842 2.02044 2.04253 2.05881 Alpha virt. eigenvalues -- 2.09604 2.12706 2.13867 2.17091 2.19779 Alpha virt. eigenvalues -- 2.20623 2.23261 2.27057 2.30968 2.35629 Alpha virt. eigenvalues -- 2.38111 2.41414 2.44292 2.46951 2.47499 Alpha virt. eigenvalues -- 2.48834 2.51108 2.52048 2.54572 2.57101 Alpha virt. eigenvalues -- 2.57924 2.60203 2.61678 2.63284 2.63936 Alpha virt. eigenvalues -- 2.67841 2.68257 2.70647 2.72437 2.74285 Alpha virt. eigenvalues -- 2.75994 2.76244 2.77494 2.79406 2.80406 Alpha virt. eigenvalues -- 2.81559 2.82779 2.83301 2.84571 2.84950 Alpha virt. eigenvalues -- 2.87881 2.89905 2.90004 2.91244 2.92546 Alpha virt. eigenvalues -- 2.94560 2.95455 2.97980 2.99421 3.01397 Alpha virt. eigenvalues -- 3.01703 3.02387 3.03078 3.05105 3.06680 Alpha virt. eigenvalues -- 3.07472 3.09972 3.10493 3.12490 3.13567 Alpha virt. eigenvalues -- 3.14901 3.15959 3.19402 3.19975 3.20632 Alpha virt. eigenvalues -- 3.21005 3.22025 3.24778 3.25494 3.25919 Alpha virt. eigenvalues -- 3.26698 3.27293 3.29635 3.30255 3.31096 Alpha virt. eigenvalues -- 3.31576 3.33349 3.35018 3.35636 3.37113 Alpha virt. eigenvalues -- 3.37608 3.38001 3.39354 3.40542 3.42745 Alpha virt. eigenvalues -- 3.44070 3.45440 3.46223 3.47296 3.49380 Alpha virt. eigenvalues -- 3.49997 3.52244 3.53259 3.54184 3.54840 Alpha virt. eigenvalues -- 3.55871 3.57295 3.57544 3.60690 3.61126 Alpha virt. eigenvalues -- 3.63289 3.64153 3.65666 3.67249 3.68144 Alpha virt. eigenvalues -- 3.68798 3.69905 3.71057 3.73697 3.74876 Alpha virt. eigenvalues -- 3.75548 3.76215 3.77819 3.79732 3.82386 Alpha virt. eigenvalues -- 3.82664 3.86405 3.87346 3.89776 3.90899 Alpha virt. eigenvalues -- 3.91414 3.94167 3.95649 3.96199 3.96502 Alpha virt. eigenvalues -- 3.98134 3.99122 4.00305 4.02485 4.04406 Alpha virt. eigenvalues -- 4.04793 4.06945 4.07915 4.08589 4.09254 Alpha virt. eigenvalues -- 4.10180 4.10734 4.11935 4.12474 4.13158 Alpha virt. eigenvalues -- 4.13388 4.15092 4.16079 4.17237 4.17650 Alpha virt. eigenvalues -- 4.18526 4.19136 4.20025 4.20761 4.23191 Alpha virt. eigenvalues -- 4.24189 4.26109 4.27199 4.30391 4.31845 Alpha virt. eigenvalues -- 4.32262 4.36732 4.37008 4.37736 4.40988 Alpha virt. eigenvalues -- 4.44134 4.47556 4.49074 4.50368 4.51880 Alpha virt. eigenvalues -- 4.55874 4.56001 4.58942 4.59707 4.61118 Alpha virt. eigenvalues -- 4.63425 4.64822 4.65720 4.66003 4.67500 Alpha virt. eigenvalues -- 4.68664 4.70576 4.71974 4.73271 4.75185 Alpha virt. eigenvalues -- 4.76799 4.77720 4.79141 4.80358 4.81249 Alpha virt. eigenvalues -- 4.83206 4.85091 4.87606 4.93894 4.98100 Alpha virt. eigenvalues -- 5.02933 5.06459 5.10032 5.12349 5.14781 Alpha virt. eigenvalues -- 5.17273 5.18339 5.19495 5.21182 5.22339 Alpha virt. eigenvalues -- 5.22837 5.24218 5.24913 5.28555 5.31531 Alpha virt. eigenvalues -- 5.32343 5.32764 5.35569 5.36371 5.37474 Alpha virt. eigenvalues -- 5.39146 5.40838 5.42457 5.42655 5.44489 Alpha virt. eigenvalues -- 5.48471 5.49822 5.51660 5.54239 5.56064 Alpha virt. eigenvalues -- 5.58564 5.61213 5.63307 5.64899 5.65822 Alpha virt. eigenvalues -- 5.68506 5.70219 5.70532 5.74643 5.75518 Alpha virt. eigenvalues -- 5.91363 5.98606 6.10267 6.11902 6.37714 Alpha virt. eigenvalues -- 6.40015 6.41593 6.52556 6.53468 6.54797 Alpha virt. eigenvalues -- 6.61765 6.71326 6.74320 6.77248 6.81659 Alpha virt. eigenvalues -- 6.87434 7.02181 7.35965 7.37307 7.38955 Alpha virt. eigenvalues -- 7.44547 7.65984 22.84743 23.08953 23.57166 Alpha virt. eigenvalues -- 23.63180 23.65545 23.83191 43.72304 44.07621 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962124 0.267785 0.308913 -0.037269 -0.045070 -0.010788 2 C 0.267785 4.889677 -0.023926 0.009963 -0.000009 -0.017464 3 C 0.308913 -0.023926 4.907457 0.412410 0.419653 0.403384 4 H -0.037269 0.009963 0.412410 0.561838 -0.018757 -0.020869 5 H -0.045070 -0.000009 0.419653 -0.018757 0.542090 -0.018724 6 H -0.010788 -0.017464 0.403384 -0.020869 -0.018724 0.559561 7 C 0.320738 -0.049684 -0.052823 -0.009706 -0.006115 0.008506 8 H -0.006917 -0.022222 0.008223 0.000062 -0.000124 -0.000379 9 H -0.042953 -0.004951 -0.006836 -0.000308 0.003093 0.000024 10 H -0.042862 0.013105 -0.009217 0.003031 0.000383 0.000123 11 C 0.287957 0.001508 -0.040654 -0.007537 0.006990 -0.007766 12 H -0.039274 0.007061 -0.008061 0.003668 0.000110 -0.000603 13 H -0.025478 -0.002399 -0.006901 0.000104 -0.000208 0.002732 14 H -0.026345 -0.006876 0.008285 -0.000077 -0.000350 -0.000102 15 C -0.038941 0.308535 -0.014420 -0.000064 -0.002132 0.002054 16 H -0.004646 -0.014348 0.000901 0.000105 -0.000460 -0.001183 17 H 0.005457 -0.026430 0.000563 0.000003 -0.000072 0.000216 18 H 0.013648 -0.043677 -0.008130 0.000247 0.000050 -0.000917 19 O -0.007959 0.024844 -0.009278 0.000141 0.008854 0.000213 20 H 0.001196 -0.002427 0.000280 -0.000028 -0.000724 0.000004 21 H -0.000410 -0.002404 0.000636 -0.000021 -0.000408 -0.000013 22 O -0.070928 0.422542 0.002296 -0.000164 0.000206 -0.000087 23 H 0.011592 -0.034232 -0.000605 0.000032 -0.000018 -0.000011 7 8 9 10 11 12 1 C 0.320738 -0.006917 -0.042953 -0.042862 0.287957 -0.039274 2 C -0.049684 -0.022222 -0.004951 0.013105 0.001508 0.007061 3 C -0.052823 0.008223 -0.006836 -0.009217 -0.040654 -0.008061 4 H -0.009706 0.000062 -0.000308 0.003031 -0.007537 0.003668 5 H -0.006115 -0.000124 0.003093 0.000383 0.006990 0.000110 6 H 0.008506 -0.000379 0.000024 0.000123 -0.007766 -0.000603 7 C 4.920520 0.402229 0.406115 0.414797 -0.044125 -0.006704 8 H 0.402229 0.553683 -0.019916 -0.019397 -0.008001 0.000126 9 H 0.406115 -0.019916 0.555740 -0.016553 0.006534 -0.000172 10 H 0.414797 -0.019397 -0.016553 0.558518 -0.006832 0.002148 11 C -0.044125 -0.008001 0.006534 -0.006832 4.900056 0.412023 12 H -0.006704 0.000126 -0.000172 0.002148 0.412023 0.552321 13 H 0.008395 -0.000066 -0.000339 0.000062 0.404175 -0.017614 14 H -0.009878 0.003794 -0.000012 -0.000340 0.412440 -0.018174 15 C 0.002247 -0.000987 0.002975 0.000002 -0.007594 -0.000398 16 H 0.000201 -0.000011 -0.000384 -0.000032 0.001656 -0.000013 17 H -0.000455 0.000001 -0.000019 0.000017 -0.001026 0.000054 18 H 0.000712 -0.000020 -0.000108 -0.000049 -0.002043 0.000065 19 O -0.012863 -0.000229 0.020700 0.000469 -0.000291 -0.000001 20 H -0.000711 -0.000006 0.000503 0.000008 0.000007 -0.000001 21 H -0.000515 0.000030 0.000504 0.000009 0.000008 -0.000001 22 O 0.000030 0.006627 0.000054 0.000121 -0.003513 0.000017 23 H -0.000499 -0.000221 -0.000196 0.000009 -0.000276 0.000056 13 14 15 16 17 18 1 C -0.025478 -0.026345 -0.038941 -0.004646 0.005457 0.013648 2 C -0.002399 -0.006876 0.308535 -0.014348 -0.026430 -0.043677 3 C -0.006901 0.008285 -0.014420 0.000901 0.000563 -0.008130 4 H 0.000104 -0.000077 -0.000064 0.000105 0.000003 0.000247 5 H -0.000208 -0.000350 -0.002132 -0.000460 -0.000072 0.000050 6 H 0.002732 -0.000102 0.002054 -0.001183 0.000216 -0.000917 7 C 0.008395 -0.009878 0.002247 0.000201 -0.000455 0.000712 8 H -0.000066 0.003794 -0.000987 -0.000011 0.000001 -0.000020 9 H -0.000339 -0.000012 0.002975 -0.000384 -0.000019 -0.000108 10 H 0.000062 -0.000340 0.000002 -0.000032 0.000017 -0.000049 11 C 0.404175 0.412440 -0.007594 0.001656 -0.001026 -0.002043 12 H -0.017614 -0.018174 -0.000398 -0.000013 0.000054 0.000065 13 H 0.535147 -0.016391 -0.002531 0.000068 -0.000297 0.000596 14 H -0.016391 0.527717 0.001239 -0.000035 0.000063 -0.000137 15 C -0.002531 0.001239 4.847162 0.367534 0.404461 0.412202 16 H 0.000068 -0.000035 0.367534 0.495204 -0.009879 -0.009747 17 H -0.000297 0.000063 0.404461 -0.009879 0.520503 -0.016788 18 H 0.000596 -0.000137 0.412202 -0.009747 -0.016788 0.523357 19 O 0.000004 -0.000010 -0.022787 0.020644 0.000046 0.000666 20 H -0.000000 0.000000 0.001408 -0.001195 -0.000010 -0.000029 21 H -0.000000 0.000000 0.002031 -0.001387 -0.000042 -0.000034 22 O 0.000326 0.002738 -0.046416 -0.001365 -0.004560 0.003065 23 H -0.000019 -0.000304 -0.009679 0.000575 0.005436 0.000525 19 20 21 22 23 1 C -0.007959 0.001196 -0.000410 -0.070928 0.011592 2 C 0.024844 -0.002427 -0.002404 0.422542 -0.034232 3 C -0.009278 0.000280 0.000636 0.002296 -0.000605 4 H 0.000141 -0.000028 -0.000021 -0.000164 0.000032 5 H 0.008854 -0.000724 -0.000408 0.000206 -0.000018 6 H 0.000213 0.000004 -0.000013 -0.000087 -0.000011 7 C -0.012863 -0.000711 -0.000515 0.000030 -0.000499 8 H -0.000229 -0.000006 0.000030 0.006627 -0.000221 9 H 0.020700 0.000503 0.000504 0.000054 -0.000196 10 H 0.000469 0.000008 0.000009 0.000121 0.000009 11 C -0.000291 0.000007 0.000008 -0.003513 -0.000276 12 H -0.000001 -0.000001 -0.000001 0.000017 0.000056 13 H 0.000004 -0.000000 -0.000000 0.000326 -0.000019 14 H -0.000010 0.000000 0.000000 0.002738 -0.000304 15 C -0.022787 0.001408 0.002031 -0.046416 -0.009679 16 H 0.020644 -0.001195 -0.001387 -0.001365 0.000575 17 H 0.000046 -0.000010 -0.000042 -0.004560 0.005436 18 H 0.000666 -0.000029 -0.000034 0.003065 0.000525 19 O 7.776025 0.313907 0.312101 -0.006817 0.000375 20 H 0.313907 0.470758 -0.012469 0.000401 0.000003 21 H 0.312101 -0.012469 0.465436 0.001782 -0.000197 22 O -0.006817 0.000401 0.001782 7.503984 0.322602 23 H 0.000375 0.000003 -0.000197 0.322602 0.435728 Mulliken charges: 1 1 C 0.220430 2 C 0.306028 3 C -0.292151 4 H 0.103196 5 H 0.111742 6 H 0.102091 7 C -0.290412 8 H 0.103721 9 H 0.096507 10 H 0.102481 11 C -0.303698 12 H 0.113368 13 H 0.120634 14 H 0.122752 15 C -0.205901 16 H 0.157797 17 H 0.122757 18 H 0.126543 19 O -0.418754 20 H 0.229125 21 H 0.235363 22 O -0.132943 23 H 0.269325 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220430 2 C 0.306028 3 C 0.024878 7 C 0.012297 11 C 0.053056 15 C 0.201196 19 O 0.045733 22 O 0.136383 APT charges: 1 1 C 0.167329 2 C 0.065085 3 C -0.998598 4 H 0.423946 5 H 0.273410 6 H 0.339415 7 C -1.028454 8 H 0.357886 9 H 0.254059 10 H 0.435117 11 C -1.100737 12 H 0.425959 13 H 0.335283 14 H 0.398835 15 C -0.953746 16 H 0.324109 17 H 0.535986 18 H 0.330445 19 O -1.119839 20 H 0.575267 21 H 0.582847 22 O -0.354276 23 H 0.730670 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.167329 2 C 0.065085 3 C 0.038174 7 C 0.018609 11 C 0.059340 15 C 0.236794 19 O 0.038276 22 O 0.376394 Electronic spatial extent (au): = 1123.9848 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4621 Y= -4.2325 Z= -0.9316 Tot= 4.5738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9647 YY= -33.9780 ZZ= -43.6063 XY= -0.1226 XZ= 2.8503 YZ= 3.8187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5516 YY= 3.5383 ZZ= -6.0900 XY= -0.1226 XZ= 2.8503 YZ= 3.8187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.5770 YYY= -19.8054 ZZZ= 12.1332 XYY= 2.7944 XXY= 8.3009 XXZ= -2.2202 XZZ= -4.6580 YZZ= -7.0100 YYZ= -5.2978 XYZ= -5.8754 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -390.0478 YYYY= -395.4660 ZZZZ= -325.7217 XXXY= -61.1474 XXXZ= 18.4244 YYYX= -47.3528 YYYZ= 40.4853 ZZZX= 3.4811 ZZZY= 18.0050 XXYY= -177.6003 XXZZ= -129.0235 YYZZ= -114.2588 XXYZ= 16.3708 YYXZ= 6.9737 ZZXY= -12.1895 N-N= 4.347705011481D+02 E-N=-1.762434807886D+03 KE= 3.861001564298D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.804 5.010 115.073 1.354 3.164 115.685 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006300 -0.000015670 0.000023895 2 6 0.000022695 -0.000016182 -0.000041615 3 6 -0.000007228 -0.000066906 0.000022237 4 1 -0.000042820 -0.000060265 0.000062585 5 1 0.000002313 -0.000120468 0.000032454 6 1 0.000027527 -0.000088349 -0.000001349 7 6 0.000007208 0.000001644 0.000007276 8 1 0.000111032 0.000075362 0.000023779 9 1 0.000024985 -0.000099379 -0.000054991 10 1 -0.000080579 0.000012024 0.000089829 11 6 0.000336632 0.000078280 0.000074347 12 1 -0.000206490 -0.000062104 -0.000768891 13 1 -0.000104015 0.000833589 0.000326094 14 1 -0.000003990 -0.000545896 0.000509491 15 6 -0.000059722 -0.000088979 -0.000023965 16 1 0.000118363 0.000222439 0.000081347 17 1 -0.000363929 -0.000018418 -0.000098607 18 1 0.000136893 -0.000241062 -0.000209382 19 8 -0.000042217 0.000055615 -0.000042417 20 1 0.000078250 -0.000097127 0.000124723 21 1 -0.000075160 0.000184164 0.000031776 22 8 0.000060078 0.000027410 -0.000063306 23 1 0.000053873 0.000030276 -0.000105313 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833589 RMS 0.000196643 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000021311 Current lowest Hessian eigenvalue = 0.0001081787 Pt 50 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 4.99562 # OF POINTS ALONG THE PATH = 50 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.475661 0.545774 -0.101259 2 6 0 0.128970 -0.892708 -0.228972 3 6 0 0.035982 1.123429 1.250814 4 1 0 0.317216 2.174533 1.275795 5 1 0 -1.042642 1.054286 1.372894 6 1 0 0.518664 0.633175 2.093386 7 6 0 -0.081987 1.386048 -1.255208 8 1 0 0.219204 0.997307 -2.224746 9 1 0 -1.169028 1.416702 -1.211033 10 1 0 0.299990 2.400814 -1.161013 11 6 0 2.039762 0.520324 -0.176558 12 1 0 2.388728 1.509950 0.113873 13 1 0 2.479371 -0.207230 0.504209 14 1 0 2.372266 0.306118 -1.189942 15 6 0 0.077018 -1.822385 0.907709 16 1 0 -0.959494 -1.801428 1.260404 17 1 0 0.320123 -2.841042 0.611835 18 1 0 0.712738 -1.496723 1.724191 19 8 0 -2.645692 -0.628483 -0.077669 20 1 0 -3.235811 0.002966 0.345698 21 1 0 -3.020300 -0.765144 -0.953890 22 8 0 -0.047086 -1.327110 -1.417361 23 1 0 -0.183653 -2.289173 -1.463156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485171 0.000000 3 C 1.534636 2.502643 0.000000 4 H 2.138747 3.421656 1.088364 0.000000 5 H 2.176455 2.780186 1.087710 1.764538 0.000000 6 H 2.196805 2.805981 1.087776 1.756365 1.770344 7 C 1.532524 2.508065 2.522505 2.680868 2.817773 8 H 2.186058 2.750166 3.482671 3.694490 3.812940 9 H 2.166821 2.825353 2.756583 2.994586 2.612278 10 H 2.143621 3.427131 2.741956 2.447352 3.168040 11 C 1.566120 2.377084 2.533034 2.795157 3.491007 12 H 2.153077 3.316144 2.641486 2.466353 3.683349 13 H 2.224514 2.555743 2.880664 3.308029 3.840653 14 H 2.199950 2.719011 3.476135 3.714037 4.334684 15 C 2.604824 1.469369 2.966012 4.021012 3.121742 16 H 3.069716 2.056397 3.089637 4.175942 2.859139 17 H 3.464566 2.130611 4.025676 5.059333 4.196418 18 H 2.749594 2.126138 2.747232 3.719626 3.116475 19 O 3.335008 2.791318 3.467771 4.297393 2.739638 20 H 3.777491 3.529056 3.574815 4.266707 2.640151 21 H 3.829781 3.234143 4.215244 4.975159 3.554628 22 O 2.347996 1.277486 3.623701 4.432529 3.801014 23 H 3.213469 1.889725 4.365745 5.260932 4.467635 6 7 8 9 10 6 H 0.000000 7 C 3.484348 0.000000 8 H 4.343792 1.087124 0.000000 9 H 3.792282 1.088370 1.769376 0.000000 10 H 3.709915 1.088361 1.762920 1.768896 0.000000 11 C 2.734798 2.532742 2.781550 3.488548 2.744485 12 H 2.860829 2.827395 3.230910 3.797591 2.604188 13 H 2.660101 3.492082 3.742521 4.346266 3.784779 14 H 3.784581 2.682138 2.486814 3.711416 2.946679 15 C 2.762364 3.872665 4.217008 4.066127 4.707944 16 H 2.967508 4.154314 4.622610 4.063037 5.010828 17 H 3.782142 4.638516 4.773814 4.865060 5.533574 18 H 2.170354 4.221229 4.696580 4.543636 4.866780 19 O 4.039605 3.466629 3.932017 2.765471 4.362031 20 H 4.188992 3.797687 4.419618 2.948501 4.530093 21 H 4.874982 3.654053 3.900729 2.872940 4.592441 22 O 4.060559 2.718223 2.475015 2.971504 3.752811 23 H 4.656432 3.682503 3.397538 3.842921 4.724529 11 12 13 14 15 11 C 0.000000 12 H 1.088801 0.000000 13 H 1.089052 1.763316 0.000000 14 H 1.087838 1.774660 1.773456 0.000000 15 C 3.242882 4.132631 2.922814 3.768134 0.000000 16 H 4.055974 4.846684 3.865112 4.641829 1.095075 17 H 3.857137 4.843369 3.407478 4.166811 1.088258 18 H 3.072835 3.800283 2.504424 3.807419 1.084821 19 O 4.825248 5.473113 5.175163 5.224034 3.132015 20 H 5.326546 5.827537 5.721243 5.822425 3.823951 21 H 5.278342 5.964373 5.716966 5.503008 3.765194 22 O 3.050826 4.040641 3.365940 2.927870 2.380473 23 H 3.806860 4.851546 3.911101 3.652794 2.430400 16 17 18 19 20 16 H 0.000000 17 H 1.771682 0.000000 18 H 1.761903 1.788484 0.000000 19 O 2.451429 3.763893 3.908912 0.000000 20 H 3.045348 4.561127 4.443011 0.962398 0.000000 21 H 3.197484 4.233115 4.652192 0.962689 1.524916 22 O 2.868431 2.558216 3.236580 3.005929 3.878847 23 H 2.873605 2.205433 3.404508 3.277057 4.223924 21 22 23 21 H 0.000000 22 O 3.061145 0.000000 23 H 3.260151 0.972786 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1073764 1.5020195 1.3708452 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8162967747 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7818576333 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.28D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000593 -0.000252 -0.000603 Rot= 1.000000 -0.000312 0.000131 0.000003 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7235427. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1549. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 622 69. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1549. Iteration 1 A^-1*A deviation from orthogonality is 2.08D-15 for 681 496. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.149302725 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28246762D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26493 -19.14993 -10.36167 -10.23848 -10.21861 Alpha occ. eigenvalues -- -10.19781 -10.18535 -10.18102 -1.18757 -1.03491 Alpha occ. eigenvalues -- -0.88314 -0.80519 -0.73423 -0.72035 -0.70668 Alpha occ. eigenvalues -- -0.62244 -0.56594 -0.55396 -0.52760 -0.52555 Alpha occ. eigenvalues -- -0.47384 -0.46420 -0.45064 -0.44106 -0.43978 Alpha occ. eigenvalues -- -0.41710 -0.41400 -0.40709 -0.39395 -0.38367 Alpha occ. eigenvalues -- -0.36745 -0.36556 -0.34023 Alpha virt. eigenvalues -- -0.11381 -0.00652 0.02284 0.03754 0.05790 Alpha virt. eigenvalues -- 0.06860 0.07621 0.07847 0.08626 0.09710 Alpha virt. eigenvalues -- 0.10032 0.11116 0.12023 0.12803 0.13654 Alpha virt. eigenvalues -- 0.14207 0.14890 0.15462 0.16202 0.17155 Alpha virt. eigenvalues -- 0.17558 0.19040 0.20542 0.21912 0.23613 Alpha virt. eigenvalues -- 0.24697 0.25117 0.26487 0.27576 0.29003 Alpha virt. eigenvalues -- 0.30263 0.30852 0.32492 0.33079 0.35894 Alpha virt. eigenvalues -- 0.36914 0.37399 0.38117 0.38250 0.38894 Alpha virt. eigenvalues -- 0.39409 0.39741 0.40229 0.42108 0.43110 Alpha virt. eigenvalues -- 0.43153 0.44228 0.44533 0.44849 0.45682 Alpha virt. eigenvalues -- 0.45775 0.46686 0.47867 0.48878 0.49329 Alpha virt. eigenvalues -- 0.50199 0.51105 0.52327 0.53734 0.54384 Alpha virt. eigenvalues -- 0.56657 0.57554 0.58765 0.60066 0.61123 Alpha virt. eigenvalues -- 0.62252 0.65193 0.66275 0.68245 0.70113 Alpha virt. eigenvalues -- 0.71590 0.73972 0.75588 0.76064 0.78112 Alpha virt. eigenvalues -- 0.79110 0.80661 0.81225 0.83518 0.84105 Alpha virt. eigenvalues -- 0.85272 0.88412 0.89189 0.90312 0.90788 Alpha virt. eigenvalues -- 0.92190 0.93335 0.93949 0.94475 0.95826 Alpha virt. eigenvalues -- 0.96504 0.97561 0.99517 0.99972 1.01443 Alpha virt. eigenvalues -- 1.03655 1.04810 1.05888 1.07089 1.08944 Alpha virt. eigenvalues -- 1.09208 1.11255 1.11645 1.13620 1.13786 Alpha virt. eigenvalues -- 1.15659 1.16513 1.18141 1.18807 1.20014 Alpha virt. eigenvalues -- 1.22564 1.23160 1.24607 1.26596 1.27776 Alpha virt. eigenvalues -- 1.28397 1.29241 1.30409 1.31386 1.33218 Alpha virt. eigenvalues -- 1.34698 1.34923 1.37300 1.38782 1.40491 Alpha virt. eigenvalues -- 1.41436 1.43268 1.44533 1.45565 1.47949 Alpha virt. eigenvalues -- 1.48118 1.49455 1.49802 1.50171 1.51889 Alpha virt. eigenvalues -- 1.53738 1.54555 1.55815 1.56674 1.57689 Alpha virt. eigenvalues -- 1.58584 1.59920 1.60506 1.61774 1.64158 Alpha virt. eigenvalues -- 1.69039 1.69697 1.69798 1.74501 1.75547 Alpha virt. eigenvalues -- 1.77484 1.79563 1.81309 1.85266 1.86839 Alpha virt. eigenvalues -- 1.88977 1.90490 1.92168 1.94237 1.95840 Alpha virt. eigenvalues -- 1.97360 1.99824 2.02012 2.04316 2.05824 Alpha virt. eigenvalues -- 2.09741 2.12582 2.13831 2.16750 2.19720 Alpha virt. eigenvalues -- 2.20642 2.23234 2.26919 2.31144 2.35653 Alpha virt. eigenvalues -- 2.38111 2.41344 2.44249 2.46992 2.47560 Alpha virt. eigenvalues -- 2.48949 2.51133 2.52049 2.54560 2.57101 Alpha virt. eigenvalues -- 2.57917 2.60302 2.61702 2.63380 2.64183 Alpha virt. eigenvalues -- 2.67866 2.68272 2.70601 2.72375 2.74288 Alpha virt. eigenvalues -- 2.76159 2.76231 2.77539 2.79479 2.80361 Alpha virt. eigenvalues -- 2.81552 2.82975 2.83437 2.84659 2.85258 Alpha virt. eigenvalues -- 2.87754 2.89882 2.90113 2.91152 2.92739 Alpha virt. eigenvalues -- 2.94651 2.95452 2.98079 2.99576 3.01230 Alpha virt. eigenvalues -- 3.01783 3.02479 3.02974 3.05100 3.06607 Alpha virt. eigenvalues -- 3.07400 3.09995 3.10475 3.12527 3.13744 Alpha virt. eigenvalues -- 3.14941 3.15970 3.19344 3.19996 3.20686 Alpha virt. eigenvalues -- 3.21073 3.22042 3.24901 3.25522 3.26052 Alpha virt. eigenvalues -- 3.26719 3.27247 3.29575 3.30313 3.31139 Alpha virt. eigenvalues -- 3.31575 3.33327 3.34996 3.35658 3.37021 Alpha virt. eigenvalues -- 3.37492 3.37780 3.39454 3.40497 3.42785 Alpha virt. eigenvalues -- 3.43982 3.45270 3.46175 3.47332 3.49249 Alpha virt. eigenvalues -- 3.49980 3.52198 3.53292 3.54337 3.54911 Alpha virt. eigenvalues -- 3.55951 3.57294 3.57632 3.60787 3.61160 Alpha virt. eigenvalues -- 3.63272 3.63991 3.65680 3.67359 3.68181 Alpha virt. eigenvalues -- 3.68818 3.69882 3.71047 3.73553 3.74986 Alpha virt. eigenvalues -- 3.75552 3.76230 3.77866 3.79733 3.82340 Alpha virt. eigenvalues -- 3.82597 3.86272 3.87388 3.89680 3.90979 Alpha virt. eigenvalues -- 3.91459 3.94119 3.95644 3.96201 3.96566 Alpha virt. eigenvalues -- 3.98229 3.99073 4.00597 4.02727 4.04493 Alpha virt. eigenvalues -- 4.04807 4.07104 4.07807 4.08582 4.09265 Alpha virt. eigenvalues -- 4.10129 4.10910 4.11958 4.12454 4.13164 Alpha virt. eigenvalues -- 4.13469 4.15181 4.15970 4.17249 4.17713 Alpha virt. eigenvalues -- 4.18544 4.19133 4.20040 4.20778 4.23191 Alpha virt. eigenvalues -- 4.24148 4.26195 4.27334 4.30473 4.31708 Alpha virt. eigenvalues -- 4.32141 4.36806 4.36998 4.37809 4.41084 Alpha virt. eigenvalues -- 4.44264 4.47663 4.48987 4.50342 4.51764 Alpha virt. eigenvalues -- 4.56060 4.56247 4.59087 4.59821 4.61072 Alpha virt. eigenvalues -- 4.63381 4.64870 4.65745 4.66037 4.67492 Alpha virt. eigenvalues -- 4.68601 4.70710 4.72002 4.73334 4.75221 Alpha virt. eigenvalues -- 4.76794 4.77839 4.79016 4.80369 4.81297 Alpha virt. eigenvalues -- 4.83218 4.85011 4.87551 4.93908 4.98008 Alpha virt. eigenvalues -- 5.03189 5.06499 5.10014 5.12411 5.14892 Alpha virt. eigenvalues -- 5.17322 5.18478 5.19534 5.21282 5.22232 Alpha virt. eigenvalues -- 5.22899 5.24353 5.24990 5.28512 5.31478 Alpha virt. eigenvalues -- 5.32342 5.32691 5.35570 5.36304 5.37552 Alpha virt. eigenvalues -- 5.39195 5.40731 5.42476 5.42884 5.44501 Alpha virt. eigenvalues -- 5.48531 5.50532 5.51940 5.54293 5.56066 Alpha virt. eigenvalues -- 5.58556 5.61222 5.63301 5.64991 5.65963 Alpha virt. eigenvalues -- 5.68533 5.70314 5.70586 5.74688 5.75464 Alpha virt. eigenvalues -- 5.91342 5.98697 6.10231 6.11916 6.37728 Alpha virt. eigenvalues -- 6.40031 6.41613 6.52571 6.53491 6.54830 Alpha virt. eigenvalues -- 6.61789 6.71315 6.74210 6.77197 6.81710 Alpha virt. eigenvalues -- 6.87420 7.02178 7.35973 7.37337 7.38958 Alpha virt. eigenvalues -- 7.44574 7.65988 22.84822 23.09101 23.57593 Alpha virt. eigenvalues -- 23.63070 23.65603 23.83316 43.72317 44.07658 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961959 0.268127 0.309061 -0.037192 -0.045334 -0.010500 2 C 0.268127 4.888677 -0.024006 0.009919 0.000113 -0.017592 3 C 0.309061 -0.024006 4.908129 0.412420 0.419786 0.403195 4 H -0.037192 0.009919 0.412420 0.561455 -0.018686 -0.020783 5 H -0.045334 0.000113 0.419786 -0.018686 0.541926 -0.018830 6 H -0.010500 -0.017592 0.403195 -0.020783 -0.018830 0.559900 7 C 0.320512 -0.049709 -0.052829 -0.009744 -0.006045 0.008494 8 H -0.006729 -0.022331 0.008241 0.000064 -0.000126 -0.000380 9 H -0.042784 -0.004945 -0.006859 -0.000299 0.003102 0.000022 10 H -0.042876 0.013063 -0.009203 0.003048 0.000381 0.000123 11 C 0.288124 0.001472 -0.041062 -0.007402 0.007009 -0.007979 12 H -0.039265 0.007138 -0.007980 0.003631 0.000095 -0.000553 13 H -0.024754 -0.002735 -0.007290 0.000098 -0.000198 0.002818 14 H -0.026398 -0.006853 0.008328 -0.000085 -0.000351 -0.000097 15 C -0.039131 0.309449 -0.014007 -0.000067 -0.002194 0.002192 16 H -0.004949 -0.014317 0.000921 0.000107 -0.000469 -0.001226 17 H 0.005624 -0.026419 0.000533 0.000004 -0.000073 0.000217 18 H 0.013438 -0.043482 -0.008104 0.000238 0.000066 -0.000958 19 O -0.007876 0.024540 -0.009297 0.000139 0.008887 0.000213 20 H 0.001221 -0.002419 0.000292 -0.000027 -0.000722 0.000004 21 H -0.000384 -0.002382 0.000638 -0.000021 -0.000406 -0.000013 22 O -0.070951 0.422409 0.002297 -0.000164 0.000210 -0.000089 23 H 0.011598 -0.034103 -0.000606 0.000032 -0.000018 -0.000011 7 8 9 10 11 12 1 C 0.320512 -0.006729 -0.042784 -0.042876 0.288124 -0.039265 2 C -0.049709 -0.022331 -0.004945 0.013063 0.001472 0.007138 3 C -0.052829 0.008241 -0.006859 -0.009203 -0.041062 -0.007980 4 H -0.009744 0.000064 -0.000299 0.003048 -0.007402 0.003631 5 H -0.006045 -0.000126 0.003102 0.000381 0.007009 0.000095 6 H 0.008494 -0.000380 0.000022 0.000123 -0.007979 -0.000553 7 C 4.921434 0.402147 0.405843 0.414953 -0.044737 -0.007018 8 H 0.402147 0.553506 -0.019864 -0.019367 -0.007997 0.000109 9 H 0.405843 -0.019864 0.555541 -0.016586 0.006564 -0.000158 10 H 0.414953 -0.019367 -0.016586 0.558725 -0.007013 0.002237 11 C -0.044737 -0.007997 0.006564 -0.007013 4.901147 0.412219 12 H -0.007018 0.000109 -0.000158 0.002237 0.412219 0.552168 13 H 0.008462 -0.000071 -0.000339 0.000061 0.404508 -0.017701 14 H -0.009646 0.003811 -0.000032 -0.000313 0.412137 -0.018031 15 C 0.002211 -0.000991 0.002971 0.000002 -0.007585 -0.000389 16 H 0.000212 -0.000012 -0.000385 -0.000033 0.001672 -0.000013 17 H -0.000457 0.000001 -0.000019 0.000017 -0.001007 0.000053 18 H 0.000710 -0.000020 -0.000109 -0.000048 -0.001964 0.000063 19 O -0.013109 -0.000213 0.020855 0.000468 -0.000292 -0.000001 20 H -0.000708 -0.000006 0.000493 0.000008 0.000007 -0.000001 21 H -0.000523 0.000030 0.000507 0.000009 0.000009 -0.000001 22 O 0.000205 0.006566 0.000049 0.000121 -0.003829 0.000011 23 H -0.000511 -0.000218 -0.000196 0.000009 -0.000256 0.000056 13 14 15 16 17 18 1 C -0.024754 -0.026398 -0.039131 -0.004949 0.005624 0.013438 2 C -0.002735 -0.006853 0.309449 -0.014317 -0.026419 -0.043482 3 C -0.007290 0.008328 -0.014007 0.000921 0.000533 -0.008104 4 H 0.000098 -0.000085 -0.000067 0.000107 0.000004 0.000238 5 H -0.000198 -0.000351 -0.002194 -0.000469 -0.000073 0.000066 6 H 0.002818 -0.000097 0.002192 -0.001226 0.000217 -0.000958 7 C 0.008462 -0.009646 0.002211 0.000212 -0.000457 0.000710 8 H -0.000071 0.003811 -0.000991 -0.000012 0.000001 -0.000020 9 H -0.000339 -0.000032 0.002971 -0.000385 -0.000019 -0.000109 10 H 0.000061 -0.000313 0.000002 -0.000033 0.000017 -0.000048 11 C 0.404508 0.412137 -0.007585 0.001672 -0.001007 -0.001964 12 H -0.017701 -0.018031 -0.000389 -0.000013 0.000053 0.000063 13 H 0.534535 -0.016294 -0.002504 0.000063 -0.000262 0.000612 14 H -0.016294 0.527185 0.001303 -0.000035 0.000058 -0.000143 15 C -0.002504 0.001303 4.844401 0.367966 0.404464 0.412048 16 H 0.000063 -0.000035 0.367966 0.495613 -0.009943 -0.009790 17 H -0.000262 0.000058 0.404464 -0.009943 0.521231 -0.016771 18 H 0.000612 -0.000143 0.412048 -0.009790 -0.016771 0.523042 19 O 0.000003 -0.000009 -0.022427 0.020421 0.000011 0.000688 20 H 0.000000 0.000000 0.001364 -0.001185 -0.000009 -0.000031 21 H -0.000000 0.000000 0.002009 -0.001369 -0.000041 -0.000034 22 O 0.000339 0.002834 -0.046402 -0.001291 -0.004635 0.003049 23 H -0.000017 -0.000323 -0.009802 0.000574 0.005493 0.000526 19 20 21 22 23 1 C -0.007876 0.001221 -0.000384 -0.070951 0.011598 2 C 0.024540 -0.002419 -0.002382 0.422409 -0.034103 3 C -0.009297 0.000292 0.000638 0.002297 -0.000606 4 H 0.000139 -0.000027 -0.000021 -0.000164 0.000032 5 H 0.008887 -0.000722 -0.000406 0.000210 -0.000018 6 H 0.000213 0.000004 -0.000013 -0.000089 -0.000011 7 C -0.013109 -0.000708 -0.000523 0.000205 -0.000511 8 H -0.000213 -0.000006 0.000030 0.006566 -0.000218 9 H 0.020855 0.000493 0.000507 0.000049 -0.000196 10 H 0.000468 0.000008 0.000009 0.000121 0.000009 11 C -0.000292 0.000007 0.000009 -0.003829 -0.000256 12 H -0.000001 -0.000001 -0.000001 0.000011 0.000056 13 H 0.000003 0.000000 -0.000000 0.000339 -0.000017 14 H -0.000009 0.000000 0.000000 0.002834 -0.000323 15 C -0.022427 0.001364 0.002009 -0.046402 -0.009802 16 H 0.020421 -0.001185 -0.001369 -0.001291 0.000574 17 H 0.000011 -0.000009 -0.000041 -0.004635 0.005493 18 H 0.000688 -0.000031 -0.000034 0.003049 0.000526 19 O 7.775999 0.313899 0.312224 -0.006744 0.000382 20 H 0.313899 0.470779 -0.012511 0.000399 0.000003 21 H 0.312224 -0.012511 0.465401 0.001753 -0.000196 22 O -0.006744 0.000399 0.001753 7.503795 0.322571 23 H 0.000382 0.000003 -0.000196 0.322571 0.435709 Mulliken charges: 1 1 C 0.219460 2 C 0.306389 3 C -0.292598 4 H 0.103315 5 H 0.111875 6 H 0.101832 7 C -0.290147 8 H 0.103848 9 H 0.096626 10 H 0.102214 11 C -0.303746 12 H 0.113333 13 H 0.120666 14 H 0.122954 15 C -0.204880 16 H 0.157467 17 H 0.121930 18 H 0.126972 19 O -0.418760 20 H 0.229150 21 H 0.235301 22 O -0.132502 23 H 0.269302 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219460 2 C 0.306389 3 C 0.024424 7 C 0.012541 11 C 0.053206 15 C 0.201490 19 O 0.045690 22 O 0.136800 Electronic spatial extent (au): = 1123.9488 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4679 Y= -4.2303 Z= -0.9259 Tot= 4.5725 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9526 YY= -33.9991 ZZ= -43.5799 XY= -0.1306 XZ= 2.8144 YZ= 3.8166 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5579 YY= 3.5114 ZZ= -6.0694 XY= -0.1306 XZ= 2.8144 YZ= 3.8166 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.7346 YYY= -19.7023 ZZZ= 12.1766 XYY= 2.8385 XXY= 8.3273 XXZ= -2.1101 XZZ= -4.7255 YZZ= -7.0880 YYZ= -5.3228 XYZ= -5.8364 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.7435 YYYY= -395.2247 ZZZZ= -325.8215 XXXY= -61.1497 XXXZ= 18.2325 YYYX= -47.3269 YYYZ= 40.4096 ZZZX= 3.5490 ZZZY= 17.9997 XXYY= -177.8519 XXZZ= -128.8058 YYZZ= -114.1878 XXYZ= 16.1818 YYXZ= 6.8270 ZZXY= -12.3484 N-N= 4.347818576333D+02 E-N=-1.762459734603D+03 KE= 3.861019784124D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.727 5.000 115.021 1.338 3.157 115.755 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32122. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009313 -0.000013989 0.000015320 2 6 0.000018263 -0.000015735 -0.000037189 3 6 -0.000006125 -0.000059758 0.000020439 4 1 -0.000026449 -0.000055227 0.000059538 5 1 0.000000071 -0.000091320 0.000020063 6 1 0.000009893 -0.000084943 0.000000091 7 6 0.000010166 -0.000003348 0.000007888 8 1 0.000112080 0.000069382 0.000016999 9 1 0.000016531 -0.000103983 -0.000058608 10 1 -0.000083209 0.000017006 0.000085086 11 6 0.000169802 0.000061293 0.000054658 12 1 -0.000136600 0.000069780 -0.000620015 13 1 -0.000045172 0.000632318 0.000371390 14 1 0.000028700 -0.000495044 0.000339338 15 6 -0.000043424 -0.000062770 -0.000041372 16 1 0.000076715 0.000216698 0.000100600 17 1 -0.000338309 -0.000051503 -0.000102833 18 1 0.000157145 -0.000214206 -0.000179509 19 8 -0.000016787 0.000038086 -0.000035280 20 1 0.000056427 -0.000078538 0.000126637 21 1 -0.000072474 0.000171083 0.000007874 22 8 0.000054086 0.000025723 -0.000056238 23 1 0.000049356 0.000028994 -0.000094876 ------------------------------------------------------------------- Cartesian Forces: Max 0.000632318 RMS 0.000161694 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 51 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 5.09539 # OF POINTS ALONG THE PATH = 51 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476292 0.545181 -0.100913 2 6 0 0.129813 -0.893316 -0.230540 3 6 0 0.035820 1.120966 1.251644 4 1 0 0.316345 2.172203 1.278370 5 1 0 -1.042756 1.050878 1.373499 6 1 0 0.518744 0.629552 2.093442 7 6 0 -0.081370 1.385729 -1.254784 8 1 0 0.224149 1.000148 -2.224259 9 1 0 -1.168646 1.412035 -1.213654 10 1 0 0.296379 2.401769 -1.157385 11 6 0 2.040010 0.522249 -0.175039 12 1 0 2.385169 1.520359 0.091157 13 1 0 2.480185 -0.187201 0.524558 14 1 0 2.374921 0.284774 -1.182767 15 6 0 0.075792 -1.823894 0.905115 16 1 0 -0.957868 -1.792001 1.265476 17 1 0 0.306019 -2.844911 0.606963 18 1 0 0.720532 -1.505217 1.717553 19 8 0 -2.645341 -0.627539 -0.078882 20 1 0 -3.234165 0.000316 0.351664 21 1 0 -3.023576 -0.758079 -0.954497 22 8 0 -0.044843 -1.326033 -1.419696 23 1 0 -0.181605 -2.287968 -1.467024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485303 0.000000 3 C 1.534586 2.502606 0.000000 4 H 2.138973 3.421843 1.088351 0.000000 5 H 2.176494 2.779883 1.087698 1.764532 0.000000 6 H 2.196386 2.805582 1.087808 1.756439 1.770342 7 C 1.532621 2.507533 2.523096 2.682086 2.818556 8 H 2.186131 2.751185 3.483097 3.694675 3.814641 9 H 2.166899 2.822614 2.759195 2.998873 2.615272 10 H 2.143694 3.427006 2.740761 2.446631 3.166001 11 C 1.565642 2.378184 2.531929 2.793881 3.490110 12 H 2.152132 3.319028 2.650601 2.472733 3.689916 13 H 2.223327 2.567687 2.866160 3.288955 3.829445 14 H 2.200684 2.708346 3.478069 3.722542 4.336119 15 C 2.604805 1.469220 2.965448 4.020694 3.120072 16 H 3.063699 2.056393 3.077822 4.163977 2.846197 17 H 3.467391 2.131005 4.027009 5.061850 4.193321 18 H 2.751473 2.125662 2.753678 3.725543 3.124289 19 O 3.334719 2.791974 3.466439 4.295611 2.737659 20 H 3.777459 3.529007 3.571922 4.264036 2.636305 21 H 3.830949 3.238251 4.213998 4.972658 3.551837 22 O 2.347810 1.277435 3.623585 4.432569 3.800983 23 H 3.213381 1.889689 4.365691 5.261014 4.467442 6 7 8 9 10 6 H 0.000000 7 C 3.484617 0.000000 8 H 4.343577 1.087151 0.000000 9 H 3.794265 1.088371 1.769421 0.000000 10 H 3.709188 1.088355 1.762946 1.768908 0.000000 11 C 2.733454 2.532134 2.779395 3.487967 2.745514 12 H 2.878580 2.813094 3.209638 3.787329 2.588201 13 H 2.641162 3.493098 3.749065 4.346596 3.781628 14 H 3.781244 2.692704 2.494451 3.718674 2.966926 15 C 2.761834 3.871892 4.217843 4.063132 4.707313 16 H 2.954629 4.149449 4.622933 4.056644 5.003109 17 H 3.785071 4.638371 4.775667 4.859102 5.535401 18 H 2.176982 4.223199 4.696928 4.546573 4.869263 19 O 4.038651 3.465536 3.935223 2.761919 4.358164 20 H 4.184980 3.800021 4.426622 2.951194 4.528681 21 H 4.874780 3.652761 3.905302 2.866588 4.587800 22 O 4.060059 2.717018 2.476044 2.966884 3.752565 23 H 4.656106 3.681188 3.398492 3.837768 4.724190 11 12 13 14 15 11 C 0.000000 12 H 1.089136 0.000000 13 H 1.089270 1.764264 0.000000 14 H 1.088152 1.774728 1.774485 0.000000 15 C 3.244885 4.144850 2.933376 3.753895 0.000000 16 H 4.051928 4.850428 3.865819 4.627567 1.095140 17 H 3.867301 4.862561 3.434706 4.156731 1.088289 18 H 3.071408 3.817105 2.501356 3.788525 1.085035 19 O 4.825327 5.472514 5.179677 5.220528 3.131147 20 H 5.326046 5.827119 5.720040 5.822134 3.819669 21 H 5.280787 5.961476 5.727556 5.503038 3.768315 22 O 3.051546 4.036036 3.384203 2.916521 2.380581 23 H 3.808165 4.849702 3.932523 3.638080 2.430773 16 17 18 19 20 16 H 0.000000 17 H 1.771911 0.000000 18 H 1.761717 1.788857 0.000000 19 O 2.451701 3.754684 3.914921 0.000000 20 H 3.037924 4.549000 4.446562 0.962437 0.000000 21 H 3.203814 4.228384 4.660088 0.962706 1.524981 22 O 2.874176 2.556842 3.234229 3.008033 3.881841 23 H 2.883595 2.202132 3.401188 3.279323 4.226345 21 22 23 21 H 0.000000 22 O 3.067871 0.000000 23 H 3.268034 0.972760 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1073814 1.5018545 1.3710875 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8193355387 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7848938833 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32116. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.30D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000579 -0.000257 -0.000635 Rot= 1.000000 -0.000315 0.000150 0.000009 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1537. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 1516 852. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1537. Iteration 1 A^-1*A deviation from orthogonality is 2.36D-15 for 1528 844. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.149422894 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28614614D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26497 -19.14992 -10.36166 -10.23844 -10.21870 Alpha occ. eigenvalues -- -10.19782 -10.18533 -10.18102 -1.18761 -1.03489 Alpha occ. eigenvalues -- -0.88314 -0.80524 -0.73427 -0.72023 -0.70668 Alpha occ. eigenvalues -- -0.62239 -0.56598 -0.55392 -0.52761 -0.52554 Alpha occ. eigenvalues -- -0.47388 -0.46406 -0.45085 -0.44101 -0.43981 Alpha occ. eigenvalues -- -0.41695 -0.41398 -0.40706 -0.39399 -0.38370 Alpha occ. eigenvalues -- -0.36748 -0.36554 -0.34019 Alpha virt. eigenvalues -- -0.11389 -0.00651 0.02281 0.03747 0.05786 Alpha virt. eigenvalues -- 0.06834 0.07657 0.07836 0.08622 0.09725 Alpha virt. eigenvalues -- 0.10000 0.11120 0.12039 0.12928 0.13660 Alpha virt. eigenvalues -- 0.14238 0.14918 0.15487 0.16140 0.17122 Alpha virt. eigenvalues -- 0.17454 0.19075 0.20486 0.21900 0.23619 Alpha virt. eigenvalues -- 0.24679 0.25103 0.26470 0.27604 0.29024 Alpha virt. eigenvalues -- 0.30249 0.30862 0.32508 0.33083 0.35849 Alpha virt. eigenvalues -- 0.36895 0.37426 0.38149 0.38262 0.38907 Alpha virt. eigenvalues -- 0.39411 0.39688 0.40276 0.42145 0.43097 Alpha virt. eigenvalues -- 0.43187 0.44206 0.44493 0.44840 0.45640 Alpha virt. eigenvalues -- 0.45828 0.46679 0.47891 0.48840 0.49298 Alpha virt. eigenvalues -- 0.50163 0.51091 0.52275 0.53732 0.54405 Alpha virt. eigenvalues -- 0.56685 0.57870 0.58740 0.60160 0.61258 Alpha virt. eigenvalues -- 0.62308 0.65406 0.66219 0.68082 0.70104 Alpha virt. eigenvalues -- 0.71399 0.73848 0.75561 0.75940 0.78041 Alpha virt. eigenvalues -- 0.78996 0.80669 0.81239 0.83639 0.84160 Alpha virt. eigenvalues -- 0.85218 0.88478 0.89299 0.90462 0.91024 Alpha virt. eigenvalues -- 0.92353 0.93490 0.93882 0.94488 0.95810 Alpha virt. eigenvalues -- 0.96456 0.97465 0.99530 0.99840 1.01465 Alpha virt. eigenvalues -- 1.03392 1.04697 1.05866 1.07078 1.08982 Alpha virt. eigenvalues -- 1.09102 1.11136 1.11583 1.13562 1.13798 Alpha virt. eigenvalues -- 1.15551 1.16615 1.18067 1.18812 1.19973 Alpha virt. eigenvalues -- 1.22561 1.23180 1.24760 1.26682 1.27844 Alpha virt. eigenvalues -- 1.28357 1.29219 1.30500 1.31297 1.33078 Alpha virt. eigenvalues -- 1.34658 1.35109 1.37223 1.38800 1.40556 Alpha virt. eigenvalues -- 1.41430 1.43272 1.44618 1.45527 1.48044 Alpha virt. eigenvalues -- 1.48184 1.49395 1.49831 1.50278 1.51919 Alpha virt. eigenvalues -- 1.53774 1.54398 1.55880 1.56673 1.57789 Alpha virt. eigenvalues -- 1.58555 1.59781 1.60390 1.61826 1.64191 Alpha virt. eigenvalues -- 1.69239 1.69698 1.69914 1.74653 1.75545 Alpha virt. eigenvalues -- 1.77553 1.79610 1.81510 1.85367 1.86877 Alpha virt. eigenvalues -- 1.88909 1.90511 1.92249 1.94272 1.96096 Alpha virt. eigenvalues -- 1.97498 1.99813 2.01962 2.04366 2.05791 Alpha virt. eigenvalues -- 2.09881 2.12459 2.13795 2.16434 2.19673 Alpha virt. eigenvalues -- 2.20657 2.23226 2.26776 2.31324 2.35682 Alpha virt. eigenvalues -- 2.38084 2.41287 2.44219 2.47050 2.47619 Alpha virt. eigenvalues -- 2.49064 2.51156 2.52071 2.54543 2.57081 Alpha virt. eigenvalues -- 2.57890 2.60411 2.61690 2.63489 2.64422 Alpha virt. eigenvalues -- 2.67853 2.68330 2.70529 2.72322 2.74318 Alpha virt. eigenvalues -- 2.76107 2.76319 2.77606 2.79511 2.80304 Alpha virt. eigenvalues -- 2.81559 2.83147 2.83601 2.84728 2.85633 Alpha virt. eigenvalues -- 2.87605 2.89692 2.90349 2.91095 2.92979 Alpha virt. eigenvalues -- 2.94780 2.95455 2.98176 2.99737 3.01029 Alpha virt. eigenvalues -- 3.01842 3.02563 3.02909 3.05105 3.06529 Alpha virt. eigenvalues -- 3.07330 3.10000 3.10476 3.12555 3.13881 Alpha virt. eigenvalues -- 3.15003 3.15995 3.19257 3.20013 3.20748 Alpha virt. eigenvalues -- 3.21146 3.22056 3.24993 3.25535 3.26223 Alpha virt. eigenvalues -- 3.26728 3.27222 3.29520 3.30338 3.31170 Alpha virt. eigenvalues -- 3.31572 3.33313 3.34939 3.35649 3.36891 Alpha virt. eigenvalues -- 3.37370 3.37573 3.39560 3.40443 3.42809 Alpha virt. eigenvalues -- 3.43859 3.45118 3.46125 3.47352 3.49126 Alpha virt. eigenvalues -- 3.49966 3.52140 3.53319 3.54462 3.54999 Alpha virt. eigenvalues -- 3.56023 3.57169 3.57783 3.60857 3.61198 Alpha virt. eigenvalues -- 3.63223 3.63804 3.65689 3.67441 3.68180 Alpha virt. eigenvalues -- 3.68883 3.69867 3.71027 3.73411 3.74994 Alpha virt. eigenvalues -- 3.75522 3.76245 3.77894 3.79706 3.82274 Alpha virt. eigenvalues -- 3.82538 3.86115 3.87411 3.89580 3.91057 Alpha virt. eigenvalues -- 3.91490 3.94037 3.95592 3.96209 3.96601 Alpha virt. eigenvalues -- 3.98335 3.99006 4.00893 4.02925 4.04501 Alpha virt. eigenvalues -- 4.04856 4.07197 4.07726 4.08558 4.09272 Alpha virt. eigenvalues -- 4.10047 4.11079 4.11959 4.12404 4.13143 Alpha virt. eigenvalues -- 4.13550 4.15198 4.15846 4.17227 4.17762 Alpha virt. eigenvalues -- 4.18513 4.19105 4.20006 4.20792 4.23144 Alpha virt. eigenvalues -- 4.24107 4.26296 4.27422 4.30490 4.31511 Alpha virt. eigenvalues -- 4.32087 4.36831 4.36976 4.37884 4.41148 Alpha virt. eigenvalues -- 4.44356 4.47739 4.48846 4.50261 4.51643 Alpha virt. eigenvalues -- 4.56216 4.56473 4.59203 4.59841 4.61062 Alpha virt. eigenvalues -- 4.63339 4.64893 4.65743 4.66055 4.67490 Alpha virt. eigenvalues -- 4.68520 4.70814 4.72002 4.73368 4.75231 Alpha virt. eigenvalues -- 4.76687 4.77950 4.78885 4.80362 4.81347 Alpha virt. eigenvalues -- 4.83210 4.84935 4.87485 4.93923 4.97890 Alpha virt. eigenvalues -- 5.03401 5.06523 5.09959 5.12454 5.14962 Alpha virt. eigenvalues -- 5.17296 5.18545 5.19529 5.21315 5.22089 Alpha virt. eigenvalues -- 5.22921 5.24391 5.25038 5.28422 5.31335 Alpha virt. eigenvalues -- 5.32234 5.32661 5.35500 5.36187 5.37618 Alpha virt. eigenvalues -- 5.39182 5.40603 5.42351 5.43193 5.44446 Alpha virt. eigenvalues -- 5.48489 5.51164 5.52227 5.54295 5.56084 Alpha virt. eigenvalues -- 5.58531 5.61190 5.63263 5.65019 5.66062 Alpha virt. eigenvalues -- 5.68562 5.70393 5.70611 5.74689 5.75399 Alpha virt. eigenvalues -- 5.91317 5.98795 6.10204 6.11909 6.37744 Alpha virt. eigenvalues -- 6.40039 6.41614 6.52582 6.53516 6.54855 Alpha virt. eigenvalues -- 6.61818 6.71294 6.74099 6.77137 6.81762 Alpha virt. eigenvalues -- 6.87396 7.02170 7.35971 7.37355 7.38953 Alpha virt. eigenvalues -- 7.44605 7.65977 22.84887 23.09242 23.57860 Alpha virt. eigenvalues -- 23.62831 23.65668 23.83299 43.72306 44.07708 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961882 0.268465 0.309199 -0.037056 -0.045598 -0.010253 2 C 0.268465 4.887725 -0.024063 0.009873 0.000225 -0.017716 3 C 0.309199 -0.024063 4.908817 0.412378 0.419936 0.403034 4 H -0.037056 0.009873 0.412378 0.561091 -0.018612 -0.020692 5 H -0.045598 0.000225 0.419936 -0.018612 0.541767 -0.018938 6 H -0.010253 -0.017716 0.403034 -0.020692 -0.018938 0.560185 7 C 0.320251 -0.049752 -0.052848 -0.009799 -0.005976 0.008483 8 H -0.006521 -0.022446 0.008262 0.000065 -0.000129 -0.000380 9 H -0.042595 -0.004945 -0.006891 -0.000286 0.003115 0.000019 10 H -0.042887 0.013021 -0.009182 0.003065 0.000379 0.000123 11 C 0.288227 0.001499 -0.041448 -0.007271 0.007027 -0.008185 12 H -0.039250 0.007193 -0.007915 0.003592 0.000081 -0.000501 13 H -0.024098 -0.003033 -0.007663 0.000093 -0.000188 0.002897 14 H -0.026520 -0.006797 0.008367 -0.000091 -0.000351 -0.000092 15 C -0.039365 0.310472 -0.013560 -0.000069 -0.002266 0.002346 16 H -0.005262 -0.014323 0.000944 0.000109 -0.000477 -0.001276 17 H 0.005794 -0.026382 0.000503 0.000004 -0.000074 0.000219 18 H 0.013224 -0.043277 -0.008090 0.000230 0.000086 -0.000997 19 O -0.007790 0.024198 -0.009311 0.000137 0.008921 0.000213 20 H 0.001247 -0.002408 0.000304 -0.000027 -0.000718 0.000004 21 H -0.000356 -0.002359 0.000640 -0.000021 -0.000404 -0.000014 22 O -0.070985 0.422226 0.002297 -0.000165 0.000214 -0.000090 23 H 0.011610 -0.033957 -0.000606 0.000032 -0.000018 -0.000011 7 8 9 10 11 12 1 C 0.320251 -0.006521 -0.042595 -0.042887 0.288227 -0.039250 2 C -0.049752 -0.022446 -0.004945 0.013021 0.001499 0.007193 3 C -0.052848 0.008262 -0.006891 -0.009182 -0.041448 -0.007915 4 H -0.009799 0.000065 -0.000286 0.003065 -0.007271 0.003592 5 H -0.005976 -0.000129 0.003115 0.000379 0.007027 0.000081 6 H 0.008483 -0.000380 0.000019 0.000123 -0.008185 -0.000501 7 C 4.922380 0.402035 0.405552 0.415112 -0.045299 -0.007307 8 H 0.402035 0.553375 -0.019811 -0.019339 -0.007992 0.000089 9 H 0.405552 -0.019811 0.555350 -0.016618 0.006592 -0.000143 10 H 0.415112 -0.019339 -0.016618 0.558894 -0.007190 0.002324 11 C -0.045299 -0.007992 0.006592 -0.007190 4.901953 0.412324 12 H -0.007307 0.000089 -0.000143 0.002324 0.412324 0.552273 13 H 0.008522 -0.000074 -0.000340 0.000059 0.404760 -0.017813 14 H -0.009420 0.003825 -0.000050 -0.000285 0.411788 -0.017912 15 C 0.002184 -0.000996 0.002963 0.000001 -0.007558 -0.000381 16 H 0.000222 -0.000012 -0.000385 -0.000033 0.001687 -0.000014 17 H -0.000460 0.000001 -0.000018 0.000017 -0.000988 0.000051 18 H 0.000707 -0.000019 -0.000110 -0.000048 -0.001879 0.000061 19 O -0.013382 -0.000195 0.021025 0.000467 -0.000293 -0.000001 20 H -0.000704 -0.000006 0.000483 0.000008 0.000006 -0.000001 21 H -0.000531 0.000031 0.000509 0.000008 0.000010 -0.000001 22 O 0.000396 0.006499 0.000041 0.000122 -0.004133 0.000006 23 H -0.000525 -0.000214 -0.000196 0.000009 -0.000238 0.000056 13 14 15 16 17 18 1 C -0.024098 -0.026520 -0.039365 -0.005262 0.005794 0.013224 2 C -0.003033 -0.006797 0.310472 -0.014323 -0.026382 -0.043277 3 C -0.007663 0.008367 -0.013560 0.000944 0.000503 -0.008090 4 H 0.000093 -0.000091 -0.000069 0.000109 0.000004 0.000230 5 H -0.000188 -0.000351 -0.002266 -0.000477 -0.000074 0.000086 6 H 0.002897 -0.000092 0.002346 -0.001276 0.000219 -0.000997 7 C 0.008522 -0.009420 0.002184 0.000222 -0.000460 0.000707 8 H -0.000074 0.003825 -0.000996 -0.000012 0.000001 -0.000019 9 H -0.000340 -0.000050 0.002963 -0.000385 -0.000018 -0.000110 10 H 0.000059 -0.000285 0.000001 -0.000033 0.000017 -0.000048 11 C 0.404760 0.411788 -0.007558 0.001687 -0.000988 -0.001879 12 H -0.017813 -0.017912 -0.000381 -0.000014 0.000051 0.000061 13 H 0.534288 -0.016230 -0.002490 0.000058 -0.000230 0.000627 14 H -0.016230 0.526931 0.001369 -0.000035 0.000053 -0.000150 15 C -0.002490 0.001369 4.841398 0.368481 0.404419 0.411870 16 H 0.000058 -0.000035 0.368481 0.496083 -0.010011 -0.009847 17 H -0.000230 0.000053 0.404419 -0.010011 0.522026 -0.016754 18 H 0.000627 -0.000150 0.411870 -0.009847 -0.016754 0.522697 19 O 0.000003 -0.000009 -0.021988 0.020147 -0.000028 0.000711 20 H 0.000000 0.000000 0.001313 -0.001173 -0.000008 -0.000032 21 H -0.000000 0.000000 0.001983 -0.001348 -0.000040 -0.000035 22 O 0.000351 0.002921 -0.046393 -0.001210 -0.004718 0.003031 23 H -0.000014 -0.000342 -0.009933 0.000572 0.005556 0.000526 19 20 21 22 23 1 C -0.007790 0.001247 -0.000356 -0.070985 0.011610 2 C 0.024198 -0.002408 -0.002359 0.422226 -0.033957 3 C -0.009311 0.000304 0.000640 0.002297 -0.000606 4 H 0.000137 -0.000027 -0.000021 -0.000165 0.000032 5 H 0.008921 -0.000718 -0.000404 0.000214 -0.000018 6 H 0.000213 0.000004 -0.000014 -0.000090 -0.000011 7 C -0.013382 -0.000704 -0.000531 0.000396 -0.000525 8 H -0.000195 -0.000006 0.000031 0.006499 -0.000214 9 H 0.021025 0.000483 0.000509 0.000041 -0.000196 10 H 0.000467 0.000008 0.000008 0.000122 0.000009 11 C -0.000293 0.000006 0.000010 -0.004133 -0.000238 12 H -0.000001 -0.000001 -0.000001 0.000006 0.000056 13 H 0.000003 0.000000 -0.000000 0.000351 -0.000014 14 H -0.000009 0.000000 0.000000 0.002921 -0.000342 15 C -0.021988 0.001313 0.001983 -0.046393 -0.009933 16 H 0.020147 -0.001173 -0.001348 -0.001210 0.000572 17 H -0.000028 -0.000008 -0.000040 -0.004718 0.005556 18 H 0.000711 -0.000032 -0.000035 0.003031 0.000526 19 O 7.776103 0.313868 0.312331 -0.006672 0.000389 20 H 0.313868 0.470784 -0.012555 0.000396 0.000002 21 H 0.312331 -0.012555 0.465352 0.001724 -0.000194 22 O -0.006672 0.000396 0.001724 7.503644 0.322537 23 H 0.000389 0.000002 -0.000194 0.322537 0.435683 Mulliken charges: 1 1 C 0.218637 2 C 0.306563 3 C -0.293103 4 H 0.103421 5 H 0.111997 6 H 0.101620 7 C -0.289840 8 H 0.103951 9 H 0.096735 10 H 0.101971 11 C -0.303399 12 H 0.113190 13 H 0.120516 14 H 0.123029 15 C -0.203800 16 H 0.157102 17 H 0.121068 18 H 0.127468 19 O -0.418844 20 H 0.229216 21 H 0.235268 22 O -0.132039 23 H 0.269274 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.218637 2 C 0.306563 3 C 0.023935 7 C 0.012817 11 C 0.053336 15 C 0.201838 19 O 0.045640 22 O 0.137235 Electronic spatial extent (au): = 1123.9273 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4743 Y= -4.2281 Z= -0.9193 Tot= 4.5711 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9435 YY= -34.0240 ZZ= -43.5518 XY= -0.1406 XZ= 2.7772 YZ= 3.8133 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5630 YY= 3.4824 ZZ= -6.0454 XY= -0.1406 XZ= 2.7772 YZ= 3.8133 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -41.9098 YYY= -19.5990 ZZZ= 12.2225 XYY= 2.8848 XXY= 8.3534 XXZ= -1.9907 XZZ= -4.7981 YZZ= -7.1646 YYZ= -5.3468 XYZ= -5.7929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.5095 YYYY= -395.0035 ZZZZ= -325.9407 XXXY= -61.1707 XXXZ= 18.0196 YYYX= -47.3063 YYYZ= 40.3332 ZZZX= 3.6057 ZZZY= 17.9915 XXYY= -178.1328 XXZZ= -128.5764 YYZZ= -114.1189 XXYZ= 15.9801 YYXZ= 6.6741 ZZXY= -12.5024 N-N= 4.347848938833D+02 E-N=-1.762466127555D+03 KE= 3.861006603322D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.675 4.990 114.990 1.323 3.149 115.855 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32116. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001563 -0.000013019 0.000020840 2 6 0.000010962 -0.000018493 -0.000031403 3 6 -0.000012070 -0.000050629 0.000016406 4 1 -0.000010864 -0.000049766 0.000053157 5 1 -0.000004264 -0.000064055 0.000007552 6 1 -0.000008055 -0.000081064 -0.000000428 7 6 0.000001944 -0.000000580 -0.000001008 8 1 0.000107119 0.000069055 0.000023102 9 1 0.000026074 -0.000104935 -0.000063893 10 1 -0.000089517 0.000005703 0.000077933 11 6 0.000321420 0.000071339 0.000070206 12 1 -0.000163835 -0.000162649 -0.000578462 13 1 -0.000108957 0.000696749 0.000157163 14 1 -0.000004061 -0.000367713 0.000489097 15 6 -0.000058636 -0.000089091 -0.000001878 16 1 0.000142361 0.000203952 0.000089145 17 1 -0.000330538 0.000014849 -0.000069412 18 1 0.000119523 -0.000225400 -0.000207996 19 8 -0.000047446 0.000054120 -0.000042359 20 1 0.000072340 -0.000103193 0.000094585 21 1 -0.000053105 0.000167006 0.000031878 22 8 0.000047238 0.000022480 -0.000048515 23 1 0.000040804 0.000025331 -0.000085710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000696749 RMS 0.000163644 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 52 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 5.19529 # OF POINTS ALONG THE PATH = 52 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476960 0.544543 -0.100563 2 6 0 0.130633 -0.893974 -0.232090 3 6 0 0.035479 1.118567 1.252355 4 1 0 0.316011 2.169743 1.281035 5 1 0 -1.043147 1.048248 1.373496 6 1 0 0.517936 0.625559 2.093530 7 6 0 -0.080719 1.385220 -1.254484 8 1 0 0.229836 1.003167 -2.223788 9 1 0 -1.168231 1.406485 -1.216940 10 1 0 0.292075 2.402733 -1.153539 11 6 0 2.040392 0.524265 -0.173340 12 1 0 2.381807 1.529527 0.069592 13 1 0 2.481018 -0.167238 0.543506 14 1 0 2.377953 0.264911 -1.174770 15 6 0 0.074482 -1.825426 0.902557 16 1 0 -0.955644 -1.781496 1.271701 17 1 0 0.290463 -2.848837 0.602045 18 1 0 0.729297 -1.514561 1.710225 19 8 0 -2.644968 -0.626566 -0.080266 20 1 0 -3.232498 -0.002793 0.357959 21 1 0 -3.026877 -0.750325 -0.955272 22 8 0 -0.042591 -1.324982 -1.422015 23 1 0 -0.179668 -2.286768 -1.470933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485454 0.000000 3 C 1.534535 2.502590 0.000000 4 H 2.139157 3.422028 1.088344 0.000000 5 H 2.176533 2.779909 1.087683 1.764543 0.000000 6 H 2.195970 2.804905 1.087840 1.756538 1.770338 7 C 1.532736 2.506928 2.523658 2.683604 2.818882 8 H 2.186205 2.752426 3.483484 3.694876 3.816146 9 H 2.167002 2.819413 2.762107 3.004233 2.618079 10 H 2.143785 3.426866 2.739207 2.445814 3.162808 11 C 1.565257 2.379503 2.530905 2.792185 3.489338 12 H 2.151183 3.321469 2.659524 2.478907 3.696229 13 H 2.222094 2.579535 2.852441 3.269967 3.819166 14 H 2.201338 2.698537 3.479490 3.729741 4.337188 15 C 2.604801 1.469074 2.964957 4.020318 3.119115 16 H 3.057110 2.056473 3.064810 4.150841 2.832926 17 H 3.470370 2.131388 4.028426 5.064368 4.190576 18 H 2.753641 2.125116 2.761230 3.732172 3.134156 19 O 3.334417 2.792583 3.464991 4.294168 2.735736 20 H 3.777552 3.528883 3.568903 4.261913 2.632349 21 H 3.831982 3.242453 4.212410 4.970188 3.548691 22 O 2.347613 1.277377 3.623435 4.432626 3.801080 23 H 3.213315 1.889680 4.365649 5.261133 4.467516 6 7 8 9 10 6 H 0.000000 7 C 3.484920 0.000000 8 H 4.343365 1.087179 0.000000 9 H 3.796342 1.088367 1.769463 0.000000 10 H 3.708479 1.088346 1.762978 1.768905 0.000000 11 C 2.732551 2.531646 2.777012 3.487503 2.747007 12 H 2.896117 2.799650 3.188672 3.777973 2.574009 13 H 2.623888 3.493621 3.754408 4.346584 3.778384 14 H 3.777765 2.703057 2.501973 3.725639 2.986908 15 C 2.760868 3.871067 4.218898 4.059784 4.706613 16 H 2.939516 4.144297 4.623652 4.049907 4.994634 17 H 3.787835 4.638073 4.777755 4.852243 5.537244 18 H 2.184424 4.225442 4.697327 4.549881 4.872115 19 O 4.036974 3.464310 3.938935 2.757911 4.353709 20 H 4.180046 3.802665 4.434538 2.954246 4.527008 21 H 4.873802 3.651017 3.910249 2.859172 4.582196 22 O 4.059292 2.715642 2.477364 2.961424 3.752324 23 H 4.655501 3.679693 3.399730 3.831695 4.723844 11 12 13 14 15 11 C 0.000000 12 H 1.089097 0.000000 13 H 1.089126 1.764496 0.000000 14 H 1.088151 1.774178 1.774781 0.000000 15 C 3.247061 4.156114 2.944473 3.740424 0.000000 16 H 4.047334 4.852475 3.866101 4.613661 1.095151 17 H 3.878310 4.881321 3.463081 4.148507 1.088267 18 H 3.069788 3.832615 2.499008 3.769321 1.085241 19 O 4.825523 5.471714 5.184187 5.217509 3.130273 20 H 5.325734 5.826799 5.718892 5.822206 3.815061 21 H 5.283296 5.958350 5.737877 5.503732 3.771710 22 O 3.052494 4.031230 3.401800 2.906530 2.380710 23 H 3.809767 4.847523 3.953432 3.624942 2.431230 16 17 18 19 20 16 H 0.000000 17 H 1.772128 0.000000 18 H 1.761415 1.789114 0.000000 19 O 2.452650 3.744435 3.921741 0.000000 20 H 3.030309 4.535504 4.450830 0.962458 0.000000 21 H 3.211344 4.223001 4.668809 0.962708 1.525011 22 O 2.880655 2.555363 3.231513 3.010056 3.884841 23 H 2.894733 2.198678 3.397394 3.281452 4.228611 21 22 23 21 H 0.000000 22 O 3.074742 0.000000 23 H 3.276150 0.972737 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1074197 1.5016699 1.3713208 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8240756892 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7896317063 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32115. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.32D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000565 -0.000279 -0.000661 Rot= 1.000000 -0.000309 0.000177 0.000017 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7244748. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 1546. Iteration 1 A*A^-1 deviation from orthogonality is 1.68D-15 for 1546 1483. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 1546. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 1203 84. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.149527571 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28930931D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26503 -19.14991 -10.36167 -10.23840 -10.21879 Alpha occ. eigenvalues -- -10.19772 -10.18530 -10.18102 -1.18766 -1.03487 Alpha occ. eigenvalues -- -0.88314 -0.80530 -0.73432 -0.72017 -0.70668 Alpha occ. eigenvalues -- -0.62236 -0.56602 -0.55388 -0.52764 -0.52554 Alpha occ. eigenvalues -- -0.47392 -0.46394 -0.45107 -0.44098 -0.43982 Alpha occ. eigenvalues -- -0.41684 -0.41397 -0.40703 -0.39404 -0.38373 Alpha occ. eigenvalues -- -0.36750 -0.36553 -0.34016 Alpha virt. eigenvalues -- -0.11397 -0.00650 0.02277 0.03741 0.05782 Alpha virt. eigenvalues -- 0.06809 0.07690 0.07832 0.08620 0.09739 Alpha virt. eigenvalues -- 0.09968 0.11118 0.12055 0.13053 0.13666 Alpha virt. eigenvalues -- 0.14269 0.14947 0.15509 0.16092 0.17075 Alpha virt. eigenvalues -- 0.17365 0.19114 0.20437 0.21892 0.23618 Alpha virt. eigenvalues -- 0.24663 0.25089 0.26463 0.27632 0.29039 Alpha virt. eigenvalues -- 0.30229 0.30874 0.32517 0.33091 0.35797 Alpha virt. eigenvalues -- 0.36869 0.37460 0.38169 0.38296 0.38919 Alpha virt. eigenvalues -- 0.39407 0.39642 0.40328 0.42180 0.43080 Alpha virt. eigenvalues -- 0.43225 0.44192 0.44460 0.44832 0.45590 Alpha virt. eigenvalues -- 0.45891 0.46678 0.47923 0.48798 0.49273 Alpha virt. eigenvalues -- 0.50131 0.51072 0.52228 0.53733 0.54423 Alpha virt. eigenvalues -- 0.56715 0.58141 0.58739 0.60260 0.61390 Alpha virt. eigenvalues -- 0.62392 0.65613 0.66148 0.67888 0.70112 Alpha virt. eigenvalues -- 0.71251 0.73721 0.75500 0.75859 0.77974 Alpha virt. eigenvalues -- 0.78892 0.80706 0.81262 0.83757 0.84223 Alpha virt. eigenvalues -- 0.85145 0.88508 0.89433 0.90525 0.91326 Alpha virt. eigenvalues -- 0.92494 0.93626 0.93849 0.94525 0.95790 Alpha virt. eigenvalues -- 0.96416 0.97353 0.99475 0.99796 1.01496 Alpha virt. eigenvalues -- 1.03109 1.04612 1.05851 1.07067 1.08920 Alpha virt. eigenvalues -- 1.09077 1.11028 1.11526 1.13476 1.13839 Alpha virt. eigenvalues -- 1.15445 1.16740 1.17996 1.18820 1.19926 Alpha virt. eigenvalues -- 1.22545 1.23201 1.24905 1.26758 1.27926 Alpha virt. eigenvalues -- 1.28316 1.29203 1.30594 1.31211 1.32958 Alpha virt. eigenvalues -- 1.34621 1.35290 1.37167 1.38833 1.40602 Alpha virt. eigenvalues -- 1.41428 1.43287 1.44687 1.45509 1.48080 Alpha virt. eigenvalues -- 1.48289 1.49379 1.49852 1.50394 1.51967 Alpha virt. eigenvalues -- 1.53819 1.54236 1.55944 1.56672 1.57885 Alpha virt. eigenvalues -- 1.58518 1.59661 1.60280 1.61878 1.64226 Alpha virt. eigenvalues -- 1.69411 1.69700 1.70050 1.74772 1.75526 Alpha virt. eigenvalues -- 1.77615 1.79662 1.81704 1.85470 1.86923 Alpha virt. eigenvalues -- 1.88817 1.90499 1.92333 1.94333 1.96307 Alpha virt. eigenvalues -- 1.97654 1.99801 2.01896 2.04398 2.05783 Alpha virt. eigenvalues -- 2.10010 2.12326 2.13756 2.16140 2.19622 Alpha virt. eigenvalues -- 2.20665 2.23233 2.26618 2.31497 2.35717 Alpha virt. eigenvalues -- 2.38027 2.41250 2.44213 2.47121 2.47678 Alpha virt. eigenvalues -- 2.49157 2.51177 2.52125 2.54526 2.57048 Alpha virt. eigenvalues -- 2.57838 2.60530 2.61650 2.63598 2.64633 Alpha virt. eigenvalues -- 2.67791 2.68441 2.70450 2.72285 2.74376 Alpha virt. eigenvalues -- 2.76031 2.76354 2.77702 2.79520 2.80241 Alpha virt. eigenvalues -- 2.81586 2.83293 2.83797 2.84788 2.86006 Alpha virt. eigenvalues -- 2.87455 2.89450 2.90599 2.91070 2.93265 Alpha virt. eigenvalues -- 2.94946 2.95473 2.98263 2.99896 3.00814 Alpha virt. eigenvalues -- 3.01868 3.02583 3.02943 3.05118 3.06452 Alpha virt. eigenvalues -- 3.07270 3.10000 3.10505 3.12592 3.13980 Alpha virt. eigenvalues -- 3.15089 3.16045 3.19151 3.20027 3.20819 Alpha virt. eigenvalues -- 3.21249 3.22083 3.25061 3.25543 3.26425 Alpha virt. eigenvalues -- 3.26730 3.27227 3.29477 3.30326 3.31195 Alpha virt. eigenvalues -- 3.31583 3.33319 3.34853 3.35623 3.36749 Alpha virt. eigenvalues -- 3.37274 3.37435 3.39667 3.40385 3.42804 Alpha virt. eigenvalues -- 3.43742 3.45004 3.46092 3.47359 3.49022 Alpha virt. eigenvalues -- 3.49981 3.52081 3.53356 3.54568 3.55103 Alpha virt. eigenvalues -- 3.56095 3.57029 3.57920 3.60898 3.61266 Alpha virt. eigenvalues -- 3.63158 3.63616 3.65701 3.67491 3.68186 Alpha virt. eigenvalues -- 3.68972 3.69866 3.71022 3.73297 3.74996 Alpha virt. eigenvalues -- 3.75485 3.76282 3.77920 3.79674 3.82217 Alpha virt. eigenvalues -- 3.82502 3.85958 3.87421 3.89506 3.91158 Alpha virt. eigenvalues -- 3.91533 3.93951 3.95504 3.96241 3.96628 Alpha virt. eigenvalues -- 3.98466 3.98953 4.01197 4.03100 4.04477 Alpha virt. eigenvalues -- 4.04930 4.07183 4.07797 4.08540 4.09293 Alpha virt. eigenvalues -- 4.09975 4.11252 4.11998 4.12363 4.13152 Alpha virt. eigenvalues -- 4.13664 4.15180 4.15755 4.17199 4.17827 Alpha virt. eigenvalues -- 4.18466 4.19103 4.19956 4.20852 4.23088 Alpha virt. eigenvalues -- 4.24103 4.26433 4.27493 4.30471 4.31331 Alpha virt. eigenvalues -- 4.32091 4.36823 4.36986 4.37987 4.41234 Alpha virt. eigenvalues -- 4.44442 4.47819 4.48698 4.50134 4.51550 Alpha virt. eigenvalues -- 4.56365 4.56735 4.59330 4.59820 4.61104 Alpha virt. eigenvalues -- 4.63332 4.64921 4.65740 4.66089 4.67517 Alpha virt. eigenvalues -- 4.68470 4.70909 4.72016 4.73391 4.75241 Alpha virt. eigenvalues -- 4.76551 4.78086 4.78779 4.80368 4.81414 Alpha virt. eigenvalues -- 4.83216 4.84898 4.87430 4.93951 4.97774 Alpha virt. eigenvalues -- 5.03590 5.06547 5.09905 5.12516 5.15029 Alpha virt. eigenvalues -- 5.17279 5.18613 5.19574 5.21377 5.21971 Alpha virt. eigenvalues -- 5.22950 5.24479 5.25107 5.28324 5.31204 Alpha virt. eigenvalues -- 5.32140 5.32730 5.35446 5.36085 5.37707 Alpha virt. eigenvalues -- 5.39140 5.40520 5.42277 5.43545 5.44435 Alpha virt. eigenvalues -- 5.48459 5.51754 5.52547 5.54255 5.56171 Alpha virt. eigenvalues -- 5.58515 5.61164 5.63234 5.65084 5.66214 Alpha virt. eigenvalues -- 5.68612 5.70465 5.70668 5.74703 5.75340 Alpha virt. eigenvalues -- 5.91295 5.98908 6.10186 6.11912 6.37763 Alpha virt. eigenvalues -- 6.40052 6.41620 6.52590 6.53540 6.54890 Alpha virt. eigenvalues -- 6.61843 6.71273 6.73996 6.77077 6.81816 Alpha virt. eigenvalues -- 6.87374 7.02155 7.35976 7.37381 7.38957 Alpha virt. eigenvalues -- 7.44643 7.65970 22.84936 23.09384 23.58208 Alpha virt. eigenvalues -- 23.62690 23.65769 23.83308 43.72293 44.07769 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961846 0.268843 0.309307 -0.036862 -0.045855 -0.010059 2 C 0.268843 4.886735 -0.024102 0.009823 0.000324 -0.017835 3 C 0.309307 -0.024102 4.909477 0.412287 0.420109 0.402900 4 H -0.036862 0.009823 0.412287 0.560755 -0.018539 -0.020596 5 H -0.045855 0.000324 0.420109 -0.018539 0.541618 -0.019050 6 H -0.010059 -0.017835 0.402900 -0.020596 -0.019050 0.560417 7 C 0.319927 -0.049796 -0.052873 -0.009867 -0.005915 0.008475 8 H -0.006305 -0.022558 0.008284 0.000066 -0.000131 -0.000380 9 H -0.042375 -0.004960 -0.006932 -0.000269 0.003133 0.000015 10 H -0.042894 0.012982 -0.009150 0.003083 0.000377 0.000123 11 C 0.288295 0.001548 -0.041818 -0.007149 0.007043 -0.008379 12 H -0.039201 0.007230 -0.007864 0.003548 0.000068 -0.000449 13 H -0.023483 -0.003310 -0.008007 0.000086 -0.000179 0.002968 14 H -0.026660 -0.006718 0.008402 -0.000096 -0.000351 -0.000088 15 C -0.039645 0.311625 -0.013070 -0.000069 -0.002348 0.002526 16 H -0.005597 -0.014365 0.000970 0.000111 -0.000484 -0.001335 17 H 0.005969 -0.026316 0.000472 0.000004 -0.000074 0.000220 18 H 0.013007 -0.043045 -0.008084 0.000220 0.000108 -0.001034 19 O -0.007693 0.023805 -0.009323 0.000136 0.008960 0.000212 20 H 0.001274 -0.002393 0.000317 -0.000026 -0.000712 0.000005 21 H -0.000323 -0.002335 0.000642 -0.000020 -0.000401 -0.000014 22 O -0.071045 0.422020 0.002298 -0.000165 0.000218 -0.000091 23 H 0.011628 -0.033792 -0.000607 0.000032 -0.000018 -0.000011 7 8 9 10 11 12 1 C 0.319927 -0.006305 -0.042375 -0.042894 0.288295 -0.039201 2 C -0.049796 -0.022558 -0.004960 0.012982 0.001548 0.007230 3 C -0.052873 0.008284 -0.006932 -0.009150 -0.041818 -0.007864 4 H -0.009867 0.000066 -0.000269 0.003083 -0.007149 0.003548 5 H -0.005915 -0.000131 0.003133 0.000377 0.007043 0.000068 6 H 0.008475 -0.000380 0.000015 0.000123 -0.008379 -0.000449 7 C 4.923367 0.401903 0.405248 0.415268 -0.045794 -0.007568 8 H 0.401903 0.553281 -0.019755 -0.019314 -0.007989 0.000068 9 H 0.405248 -0.019755 0.555152 -0.016647 0.006615 -0.000128 10 H 0.415268 -0.019314 -0.016647 0.559024 -0.007366 0.002406 11 C -0.045794 -0.007989 0.006615 -0.007366 4.902690 0.412445 12 H -0.007568 0.000068 -0.000128 0.002406 0.412445 0.552292 13 H 0.008573 -0.000076 -0.000340 0.000056 0.405038 -0.017910 14 H -0.009197 0.003833 -0.000067 -0.000256 0.411479 -0.017797 15 C 0.002174 -0.001001 0.002953 -0.000000 -0.007513 -0.000370 16 H 0.000231 -0.000013 -0.000384 -0.000033 0.001701 -0.000015 17 H -0.000464 0.000001 -0.000017 0.000017 -0.000969 0.000050 18 H 0.000705 -0.000018 -0.000111 -0.000047 -0.001788 0.000058 19 O -0.013687 -0.000174 0.021211 0.000465 -0.000294 -0.000001 20 H -0.000701 -0.000006 0.000472 0.000008 0.000006 -0.000001 21 H -0.000540 0.000031 0.000513 0.000008 0.000011 -0.000001 22 O 0.000601 0.006423 0.000033 0.000124 -0.004411 0.000001 23 H -0.000543 -0.000209 -0.000196 0.000008 -0.000221 0.000056 13 14 15 16 17 18 1 C -0.023483 -0.026660 -0.039645 -0.005597 0.005969 0.013007 2 C -0.003310 -0.006718 0.311625 -0.014365 -0.026316 -0.043045 3 C -0.008007 0.008402 -0.013070 0.000970 0.000472 -0.008084 4 H 0.000086 -0.000096 -0.000069 0.000111 0.000004 0.000220 5 H -0.000179 -0.000351 -0.002348 -0.000484 -0.000074 0.000108 6 H 0.002968 -0.000088 0.002526 -0.001335 0.000220 -0.001034 7 C 0.008573 -0.009197 0.002174 0.000231 -0.000464 0.000705 8 H -0.000076 0.003833 -0.001001 -0.000013 0.000001 -0.000018 9 H -0.000340 -0.000067 0.002953 -0.000384 -0.000017 -0.000111 10 H 0.000056 -0.000256 -0.000000 -0.000033 0.000017 -0.000047 11 C 0.405038 0.411479 -0.007513 0.001701 -0.000969 -0.001788 12 H -0.017910 -0.017797 -0.000370 -0.000015 0.000050 0.000058 13 H 0.533969 -0.016160 -0.002483 0.000055 -0.000201 0.000642 14 H -0.016160 0.526611 0.001431 -0.000035 0.000048 -0.000157 15 C -0.002483 0.001431 4.838082 0.369129 0.404353 0.411657 16 H 0.000055 -0.000035 0.369129 0.496574 -0.010078 -0.009913 17 H -0.000201 0.000048 0.404353 -0.010078 0.522856 -0.016733 18 H 0.000642 -0.000157 0.411657 -0.009913 -0.016733 0.522253 19 O 0.000003 -0.000008 -0.021447 0.019811 -0.000073 0.000735 20 H 0.000000 0.000000 0.001252 -0.001158 -0.000006 -0.000033 21 H -0.000000 0.000000 0.001950 -0.001322 -0.000038 -0.000036 22 O 0.000361 0.003000 -0.046390 -0.001118 -0.004809 0.003011 23 H -0.000012 -0.000359 -0.010077 0.000571 0.005623 0.000526 19 20 21 22 23 1 C -0.007693 0.001274 -0.000323 -0.071045 0.011628 2 C 0.023805 -0.002393 -0.002335 0.422020 -0.033792 3 C -0.009323 0.000317 0.000642 0.002298 -0.000607 4 H 0.000136 -0.000026 -0.000020 -0.000165 0.000032 5 H 0.008960 -0.000712 -0.000401 0.000218 -0.000018 6 H 0.000212 0.000005 -0.000014 -0.000091 -0.000011 7 C -0.013687 -0.000701 -0.000540 0.000601 -0.000543 8 H -0.000174 -0.000006 0.000031 0.006423 -0.000209 9 H 0.021211 0.000472 0.000513 0.000033 -0.000196 10 H 0.000465 0.000008 0.000008 0.000124 0.000008 11 C -0.000294 0.000006 0.000011 -0.004411 -0.000221 12 H -0.000001 -0.000001 -0.000001 0.000001 0.000056 13 H 0.000003 0.000000 -0.000000 0.000361 -0.000012 14 H -0.000008 0.000000 0.000000 0.003000 -0.000359 15 C -0.021447 0.001252 0.001950 -0.046390 -0.010077 16 H 0.019811 -0.001158 -0.001322 -0.001118 0.000571 17 H -0.000073 -0.000006 -0.000038 -0.004809 0.005623 18 H 0.000735 -0.000033 -0.000036 0.003011 0.000526 19 O 7.776191 0.313842 0.312447 -0.006599 0.000398 20 H 0.313842 0.470807 -0.012609 0.000394 0.000002 21 H 0.312447 -0.012609 0.465314 0.001694 -0.000193 22 O -0.006599 0.000394 0.001694 7.503488 0.322502 23 H 0.000398 0.000002 -0.000193 0.322502 0.435645 Mulliken charges: 1 1 C 0.217902 2 C 0.306590 3 C -0.293636 4 H 0.103509 5 H 0.112099 6 H 0.101461 7 C -0.289527 8 H 0.104040 9 H 0.096838 10 H 0.101758 11 C -0.303179 12 H 0.113084 13 H 0.120412 14 H 0.123148 15 C -0.202719 16 H 0.156699 17 H 0.120165 18 H 0.128076 19 O -0.418917 20 H 0.229266 21 H 0.235222 22 O -0.131540 23 H 0.269247 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217902 2 C 0.306590 3 C 0.023433 7 C 0.013110 11 C 0.053464 15 C 0.202221 19 O 0.045572 22 O 0.137708 Electronic spatial extent (au): = 1123.9064 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4800 Y= -4.2261 Z= -0.9116 Tot= 4.5696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9303 YY= -34.0523 ZZ= -43.5203 XY= -0.1522 XZ= 2.7382 YZ= 3.8076 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5707 YY= 3.4486 ZZ= -6.0193 XY= -0.1522 XZ= 2.7382 YZ= 3.8076 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.0660 YYY= -19.4975 ZZZ= 12.2726 XYY= 2.9353 XXY= 8.3836 XXZ= -1.8625 XZZ= -4.8761 YZZ= -7.2395 YYZ= -5.3682 XYZ= -5.7445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -389.2178 YYYY= -394.7779 ZZZZ= -326.0550 XXXY= -61.2036 XXXZ= 17.7765 YYYX= -47.2954 YYYZ= 40.2540 ZZZX= 3.6537 ZZZY= 17.9749 XXYY= -178.4402 XXZZ= -128.3262 YYZZ= -114.0353 XXYZ= 15.7598 YYXZ= 6.5172 ZZXY= -12.6470 N-N= 4.347896317063D+02 E-N=-1.762477071249D+03 KE= 3.861007917682D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.614 4.976 114.933 1.310 3.142 115.947 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32115. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002464 -0.000012399 0.000019734 2 6 0.000008616 -0.000020834 -0.000026635 3 6 -0.000012942 -0.000042256 0.000012320 4 1 0.000000709 -0.000045671 0.000050265 5 1 -0.000010263 -0.000039379 -0.000005791 6 1 -0.000027507 -0.000074897 0.000001435 7 6 -0.000000829 0.000002064 -0.000007689 8 1 0.000100383 0.000067926 0.000028451 9 1 0.000034246 -0.000103165 -0.000066211 10 1 -0.000090172 -0.000004069 0.000071435 11 6 0.000283350 0.000058156 0.000060192 12 1 -0.000138245 -0.000163457 -0.000475955 13 1 -0.000099064 0.000592641 0.000108437 14 1 0.000002012 -0.000284206 0.000433616 15 6 -0.000071050 -0.000099638 0.000028131 16 1 0.000185493 0.000188829 0.000080751 17 1 -0.000310142 0.000055463 -0.000040814 18 1 0.000096592 -0.000219206 -0.000222749 19 8 -0.000061783 0.000059504 -0.000044742 20 1 0.000075747 -0.000113896 0.000071201 21 1 -0.000037613 0.000157919 0.000041855 22 8 0.000040546 0.000019108 -0.000043696 23 1 0.000029452 0.000021461 -0.000073540 ------------------------------------------------------------------- Cartesian Forces: Max 0.000592641 RMS 0.000144211 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 53 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 5.29497 # OF POINTS ALONG THE PATH = 53 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477654 0.543837 -0.100233 2 6 0 0.131394 -0.894698 -0.233653 3 6 0 0.034896 1.116206 1.252926 4 1 0 0.316288 2.167086 1.283895 5 1 0 -1.043915 1.046529 1.372679 6 1 0 0.515938 0.621087 2.093711 7 6 0 -0.079981 1.384577 -1.254283 8 1 0 0.236265 1.006453 -2.223323 9 1 0 -1.167719 1.400192 -1.220849 10 1 0 0.287222 2.403714 -1.149388 11 6 0 2.040859 0.526260 -0.171499 12 1 0 2.378621 1.537802 0.049276 13 1 0 2.481818 -0.147808 0.561366 14 1 0 2.381264 0.246388 -1.166413 15 6 0 0.073201 -1.826925 0.900071 16 1 0 -0.952665 -1.770015 1.279159 17 1 0 0.273783 -2.852746 0.597251 18 1 0 0.739154 -1.524467 1.702123 19 8 0 -2.644576 -0.625586 -0.081835 20 1 0 -3.230901 -0.006401 0.364479 21 1 0 -3.030066 -0.741901 -0.956293 22 8 0 -0.040466 -1.323986 -1.424326 23 1 0 -0.178069 -2.285597 -1.474839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485625 0.000000 3 C 1.534497 2.502592 0.000000 4 H 2.139342 3.422230 1.088342 0.000000 5 H 2.176544 2.780291 1.087671 1.764563 0.000000 6 H 2.195638 2.803944 1.087871 1.756637 1.770319 7 C 1.532850 2.506284 2.524147 2.685460 2.818577 8 H 2.186273 2.753935 3.483806 3.695138 3.817289 9 H 2.167113 2.815808 2.765229 3.010672 2.620457 10 H 2.143860 3.426715 2.737235 2.444934 3.158275 11 C 1.564927 2.380975 2.530002 2.790094 3.488695 12 H 2.150348 3.323723 2.668251 2.484652 3.702228 13 H 2.220982 2.591215 2.839615 3.251200 3.809916 14 H 2.202032 2.689616 3.480693 3.735935 4.338094 15 C 2.604746 1.468933 2.964455 4.019768 3.118981 16 H 3.049991 2.056688 3.050612 4.136547 2.819572 17 H 3.473445 2.131813 4.029833 5.066754 4.188312 18 H 2.755858 2.124432 2.769641 3.739156 3.146090 19 O 3.334098 2.793113 3.463379 4.293128 2.733806 20 H 3.777844 3.528720 3.565812 4.260508 2.628315 21 H 3.832762 3.246596 4.210368 4.967769 3.545051 22 O 2.347431 1.277312 3.623244 4.432755 3.801249 23 H 3.213286 1.889685 4.365584 5.261310 4.467786 6 7 8 9 10 6 H 0.000000 7 C 3.485269 0.000000 8 H 4.343214 1.087211 0.000000 9 H 3.798423 1.088364 1.769508 0.000000 10 H 3.707797 1.088339 1.763030 1.768903 0.000000 11 C 2.732316 2.531223 2.774369 3.487100 2.748881 12 H 2.913703 2.787017 3.168079 3.769440 2.561356 13 H 2.608441 3.493937 3.758899 4.346460 3.775341 14 H 3.774685 2.713101 2.509138 3.732226 3.006552 15 C 2.759268 3.870200 4.220214 4.056164 4.705783 16 H 2.921927 4.139004 4.624901 4.043080 4.985496 17 H 3.790191 4.637696 4.780215 4.844677 5.539070 18 H 2.192389 4.227748 4.697614 4.553412 4.875035 19 O 4.034358 3.463024 3.943193 2.753586 4.348767 20 H 4.174062 3.805721 4.443404 2.957784 4.525223 21 H 4.871797 3.648795 3.915486 2.850770 4.575651 22 O 4.058261 2.714183 2.479097 2.955208 3.752162 23 H 4.654569 3.678103 3.401395 3.824783 4.723564 11 12 13 14 15 11 C 0.000000 12 H 1.089056 0.000000 13 H 1.088992 1.764701 0.000000 14 H 1.088144 1.773600 1.775028 0.000000 15 C 3.249218 4.166558 2.955603 3.727752 0.000000 16 H 4.042088 4.853013 3.865547 4.600194 1.095147 17 H 3.889886 4.899748 3.491904 4.142054 1.088228 18 H 3.067633 3.846719 2.496676 3.749793 1.085479 19 O 4.825774 5.470827 5.188631 5.214951 3.129483 20 H 5.325642 5.826719 5.717860 5.822708 3.810283 21 H 5.285680 5.955007 5.747791 5.504848 3.775398 22 O 3.053670 4.026577 3.418814 2.897821 2.380901 23 H 3.811676 4.845407 3.973823 3.613344 2.431813 16 17 18 19 20 16 H 0.000000 17 H 1.772422 0.000000 18 H 1.761092 1.789312 0.000000 19 O 2.454502 3.733392 3.929392 0.000000 20 H 3.022802 4.520915 4.455913 0.962478 0.000000 21 H 3.220226 4.217177 4.678313 0.962709 1.525035 22 O 2.887885 2.553945 3.228419 3.011882 3.887767 23 H 2.906946 2.195310 3.393186 3.283254 4.230557 21 22 23 21 H 0.000000 22 O 3.081491 0.000000 23 H 3.284171 0.972718 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1074715 1.5014845 1.3715587 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8276558457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7932095415 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15625 LenP2D= 32109. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.34D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000526 -0.000320 -0.000700 Rot= 1.000000 -0.000303 0.000201 0.000027 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1545. Iteration 1 A*A^-1 deviation from orthogonality is 2.89D-15 for 1515 851. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1545. Iteration 1 A^-1*A deviation from orthogonality is 1.62D-15 for 1330 116. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.149617011 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29172002D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26509 -19.14989 -10.36168 -10.23838 -10.21889 Alpha occ. eigenvalues -- -10.19762 -10.18528 -10.18102 -1.18772 -1.03485 Alpha occ. eigenvalues -- -0.88313 -0.80535 -0.73436 -0.72011 -0.70668 Alpha occ. eigenvalues -- -0.62234 -0.56607 -0.55384 -0.52767 -0.52553 Alpha occ. eigenvalues -- -0.47395 -0.46383 -0.45128 -0.44097 -0.43982 Alpha occ. eigenvalues -- -0.41676 -0.41397 -0.40699 -0.39409 -0.38374 Alpha occ. eigenvalues -- -0.36753 -0.36553 -0.34012 Alpha virt. eigenvalues -- -0.11404 -0.00649 0.02274 0.03736 0.05777 Alpha virt. eigenvalues -- 0.06785 0.07714 0.07834 0.08618 0.09744 Alpha virt. eigenvalues -- 0.09943 0.11111 0.12071 0.13173 0.13670 Alpha virt. eigenvalues -- 0.14299 0.14976 0.15522 0.16061 0.17016 Alpha virt. eigenvalues -- 0.17287 0.19157 0.20397 0.21885 0.23612 Alpha virt. eigenvalues -- 0.24645 0.25075 0.26465 0.27660 0.29047 Alpha virt. eigenvalues -- 0.30205 0.30887 0.32519 0.33103 0.35738 Alpha virt. eigenvalues -- 0.36835 0.37498 0.38182 0.38345 0.38928 Alpha virt. eigenvalues -- 0.39397 0.39602 0.40384 0.42211 0.43062 Alpha virt. eigenvalues -- 0.43259 0.44182 0.44432 0.44825 0.45536 Alpha virt. eigenvalues -- 0.45953 0.46678 0.47958 0.48752 0.49250 Alpha virt. eigenvalues -- 0.50102 0.51047 0.52185 0.53734 0.54433 Alpha virt. eigenvalues -- 0.56745 0.58318 0.58799 0.60369 0.61501 Alpha virt. eigenvalues -- 0.62512 0.65795 0.66075 0.67672 0.70119 Alpha virt. eigenvalues -- 0.71155 0.73597 0.75404 0.75820 0.77908 Alpha virt. eigenvalues -- 0.78800 0.80758 0.81296 0.83863 0.84290 Alpha virt. eigenvalues -- 0.85066 0.88516 0.89582 0.90562 0.91619 Alpha virt. eigenvalues -- 0.92595 0.93687 0.93893 0.94590 0.95764 Alpha virt. eigenvalues -- 0.96387 0.97231 0.99358 0.99837 1.01534 Alpha virt. eigenvalues -- 1.02823 1.04543 1.05843 1.07054 1.08782 Alpha virt. eigenvalues -- 1.09108 1.10930 1.11467 1.13383 1.13892 Alpha virt. eigenvalues -- 1.15336 1.16878 1.17929 1.18828 1.19872 Alpha virt. eigenvalues -- 1.22515 1.23225 1.25039 1.26823 1.28014 Alpha virt. eigenvalues -- 1.28278 1.29189 1.30679 1.31126 1.32857 Alpha virt. eigenvalues -- 1.34594 1.35456 1.37131 1.38874 1.40627 Alpha virt. eigenvalues -- 1.41422 1.43299 1.44731 1.45501 1.48066 Alpha virt. eigenvalues -- 1.48409 1.49385 1.49869 1.50507 1.52018 Alpha virt. eigenvalues -- 1.53862 1.54074 1.56002 1.56672 1.57967 Alpha virt. eigenvalues -- 1.58476 1.59553 1.60182 1.61926 1.64255 Alpha virt. eigenvalues -- 1.69542 1.69720 1.70206 1.74864 1.75486 Alpha virt. eigenvalues -- 1.77668 1.79717 1.81895 1.85573 1.86978 Alpha virt. eigenvalues -- 1.88711 1.90451 1.92422 1.94421 1.96475 Alpha virt. eigenvalues -- 1.97826 1.99794 2.01815 2.04414 2.05802 Alpha virt. eigenvalues -- 2.10129 2.12191 2.13709 2.15881 2.19565 Alpha virt. eigenvalues -- 2.20667 2.23248 2.26455 2.31666 2.35760 Alpha virt. eigenvalues -- 2.37947 2.41233 2.44234 2.47202 2.47728 Alpha virt. eigenvalues -- 2.49235 2.51198 2.52212 2.54515 2.57003 Alpha virt. eigenvalues -- 2.57755 2.60656 2.61595 2.63699 2.64814 Alpha virt. eigenvalues -- 2.67676 2.68613 2.70376 2.72270 2.74455 Alpha virt. eigenvalues -- 2.75933 2.76350 2.77814 2.79519 2.80168 Alpha virt. eigenvalues -- 2.81623 2.83414 2.84013 2.84841 2.86338 Alpha virt. eigenvalues -- 2.87299 2.89172 2.90848 2.91061 2.93591 Alpha virt. eigenvalues -- 2.95125 2.95525 2.98340 3.00023 3.00620 Alpha virt. eigenvalues -- 3.01859 3.02534 3.03071 3.05134 3.06378 Alpha virt. eigenvalues -- 3.07220 3.10004 3.10547 3.12632 3.14041 Alpha virt. eigenvalues -- 3.15176 3.16124 3.19032 3.20036 3.20889 Alpha virt. eigenvalues -- 3.21358 3.22132 3.25107 3.25540 3.26650 Alpha virt. eigenvalues -- 3.26727 3.27257 3.29436 3.30269 3.31212 Alpha virt. eigenvalues -- 3.31610 3.33347 3.34720 3.35574 3.36617 Alpha virt. eigenvalues -- 3.37191 3.37378 3.39753 3.40330 3.42743 Alpha virt. eigenvalues -- 3.43657 3.44919 3.46083 3.47349 3.48925 Alpha virt. eigenvalues -- 3.50016 3.52015 3.53406 3.54647 3.55218 Alpha virt. eigenvalues -- 3.56165 3.56883 3.58031 3.60900 3.61362 Alpha virt. eigenvalues -- 3.63075 3.63427 3.65714 3.67498 3.68215 Alpha virt. eigenvalues -- 3.69057 3.69875 3.71034 3.73202 3.74962 Alpha virt. eigenvalues -- 3.75450 3.76308 3.77936 3.79630 3.82166 Alpha virt. eigenvalues -- 3.82480 3.85798 3.87412 3.89449 3.91266 Alpha virt. eigenvalues -- 3.91583 3.93861 3.95382 3.96292 3.96646 Alpha virt. eigenvalues -- 3.98607 3.98912 4.01478 4.03252 4.04444 Alpha virt. eigenvalues -- 4.04993 4.07085 4.07967 4.08522 4.09318 Alpha virt. eigenvalues -- 4.09910 4.11396 4.12079 4.12339 4.13168 Alpha virt. eigenvalues -- 4.13783 4.15120 4.15678 4.17168 4.17892 Alpha virt. eigenvalues -- 4.18397 4.19123 4.19879 4.20935 4.22999 Alpha virt. eigenvalues -- 4.24128 4.26593 4.27537 4.30384 4.31203 Alpha virt. eigenvalues -- 4.32120 4.36766 4.37029 4.38100 4.41318 Alpha virt. eigenvalues -- 4.44513 4.47866 4.48562 4.49959 4.51478 Alpha virt. eigenvalues -- 4.56495 4.56999 4.59447 4.59773 4.61170 Alpha virt. eigenvalues -- 4.63345 4.64940 4.65735 4.66122 4.67554 Alpha virt. eigenvalues -- 4.68432 4.70982 4.72033 4.73392 4.75243 Alpha virt. eigenvalues -- 4.76373 4.78234 4.78687 4.80373 4.81492 Alpha virt. eigenvalues -- 4.83213 4.84889 4.87375 4.93989 4.97651 Alpha virt. eigenvalues -- 5.03751 5.06563 5.09846 5.12581 5.15079 Alpha virt. eigenvalues -- 5.17241 5.18650 5.19626 5.21439 5.21865 Alpha virt. eigenvalues -- 5.22967 5.24563 5.25179 5.28205 5.31077 Alpha virt. eigenvalues -- 5.32042 5.32833 5.35380 5.35987 5.37793 Alpha virt. eigenvalues -- 5.39063 5.40444 5.42233 5.43871 5.44472 Alpha virt. eigenvalues -- 5.48402 5.52250 5.52859 5.54163 5.56311 Alpha virt. eigenvalues -- 5.58500 5.61137 5.63204 5.65151 5.66378 Alpha virt. eigenvalues -- 5.68670 5.70523 5.70728 5.74710 5.75278 Alpha virt. eigenvalues -- 5.91278 5.99032 6.10176 6.11921 6.37781 Alpha virt. eigenvalues -- 6.40066 6.41626 6.52592 6.53565 6.54933 Alpha virt. eigenvalues -- 6.61861 6.71247 6.73902 6.77018 6.81872 Alpha virt. eigenvalues -- 6.87354 7.02135 7.35986 7.37409 7.38967 Alpha virt. eigenvalues -- 7.44683 7.65963 22.84966 23.09523 23.58545 Alpha virt. eigenvalues -- 23.62568 23.65897 23.83290 43.72270 44.07839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.961928 0.269212 0.309392 -0.036614 -0.046101 -0.009909 2 C 0.269212 4.885749 -0.024130 0.009771 0.000411 -0.017952 3 C 0.309392 -0.024130 4.910124 0.412155 0.420300 0.402784 4 H -0.036614 0.009771 0.412155 0.560440 -0.018469 -0.020493 5 H -0.046101 0.000411 0.420300 -0.018469 0.541482 -0.019166 6 H -0.009909 -0.017952 0.402784 -0.020493 -0.019166 0.560588 7 C 0.319535 -0.049834 -0.052905 -0.009948 -0.005865 0.008468 8 H -0.006090 -0.022661 0.008308 0.000067 -0.000133 -0.000380 9 H -0.042124 -0.004990 -0.006987 -0.000248 0.003156 0.000011 10 H -0.042898 0.012946 -0.009110 0.003101 0.000373 0.000123 11 C 0.288345 0.001612 -0.042162 -0.007037 0.007055 -0.008552 12 H -0.039140 0.007251 -0.007829 0.003503 0.000056 -0.000397 13 H -0.022912 -0.003569 -0.008320 0.000079 -0.000170 0.003028 14 H -0.026832 -0.006613 0.008432 -0.000100 -0.000352 -0.000084 15 C -0.039976 0.312887 -0.012540 -0.000069 -0.002440 0.002731 16 H -0.005950 -0.014445 0.000998 0.000113 -0.000490 -0.001406 17 H 0.006147 -0.026226 0.000442 0.000005 -0.000075 0.000222 18 H 0.012794 -0.042798 -0.008091 0.000210 0.000133 -0.001067 19 O -0.007594 0.023371 -0.009338 0.000136 0.009008 0.000210 20 H 0.001303 -0.002375 0.000330 -0.000026 -0.000705 0.000005 21 H -0.000286 -0.002311 0.000644 -0.000020 -0.000398 -0.000014 22 O -0.071134 0.421808 0.002301 -0.000166 0.000222 -0.000092 23 H 0.011655 -0.033615 -0.000608 0.000032 -0.000018 -0.000010 7 8 9 10 11 12 1 C 0.319535 -0.006090 -0.042124 -0.042898 0.288345 -0.039140 2 C -0.049834 -0.022661 -0.004990 0.012946 0.001612 0.007251 3 C -0.052905 0.008308 -0.006987 -0.009110 -0.042162 -0.007829 4 H -0.009948 0.000067 -0.000248 0.003101 -0.007037 0.003503 5 H -0.005865 -0.000133 0.003156 0.000373 0.007055 0.000056 6 H 0.008468 -0.000380 0.000011 0.000123 -0.008552 -0.000397 7 C 4.924402 0.401757 0.404935 0.415420 -0.046231 -0.007798 8 H 0.401757 0.553220 -0.019697 -0.019291 -0.007990 0.000044 9 H 0.404935 -0.019697 0.554949 -0.016674 0.006634 -0.000113 10 H 0.415420 -0.019291 -0.016674 0.559118 -0.007538 0.002483 11 C -0.046231 -0.007990 0.006634 -0.007538 4.903265 0.412545 12 H -0.007798 0.000044 -0.000113 0.002483 0.412545 0.552356 13 H 0.008618 -0.000077 -0.000341 0.000053 0.405291 -0.018004 14 H -0.008983 0.003838 -0.000084 -0.000228 0.411187 -0.017698 15 C 0.002183 -0.001006 0.002937 -0.000003 -0.007458 -0.000359 16 H 0.000236 -0.000013 -0.000382 -0.000033 0.001714 -0.000016 17 H -0.000468 0.000001 -0.000017 0.000017 -0.000949 0.000049 18 H 0.000703 -0.000018 -0.000112 -0.000047 -0.001692 0.000055 19 O -0.014017 -0.000151 0.021407 0.000463 -0.000295 -0.000001 20 H -0.000697 -0.000006 0.000460 0.000008 0.000006 -0.000001 21 H -0.000550 0.000031 0.000516 0.000008 0.000011 -0.000001 22 O 0.000824 0.006338 0.000022 0.000125 -0.004660 -0.000004 23 H -0.000563 -0.000205 -0.000197 0.000008 -0.000207 0.000056 13 14 15 16 17 18 1 C -0.022912 -0.026832 -0.039976 -0.005950 0.006147 0.012794 2 C -0.003569 -0.006613 0.312887 -0.014445 -0.026226 -0.042798 3 C -0.008320 0.008432 -0.012540 0.000998 0.000442 -0.008091 4 H 0.000079 -0.000100 -0.000069 0.000113 0.000005 0.000210 5 H -0.000170 -0.000352 -0.002440 -0.000490 -0.000075 0.000133 6 H 0.003028 -0.000084 0.002731 -0.001406 0.000222 -0.001067 7 C 0.008618 -0.008983 0.002183 0.000236 -0.000468 0.000703 8 H -0.000077 0.003838 -0.001006 -0.000013 0.000001 -0.000018 9 H -0.000341 -0.000084 0.002937 -0.000382 -0.000017 -0.000112 10 H 0.000053 -0.000228 -0.000003 -0.000033 0.000017 -0.000047 11 C 0.405291 0.411187 -0.007458 0.001714 -0.000949 -0.001692 12 H -0.018004 -0.017698 -0.000359 -0.000016 0.000049 0.000055 13 H 0.533742 -0.016098 -0.002487 0.000052 -0.000175 0.000658 14 H -0.016098 0.526348 0.001491 -0.000035 0.000042 -0.000165 15 C -0.002487 0.001491 4.834503 0.369913 0.404265 0.411409 16 H 0.000052 -0.000035 0.369913 0.497079 -0.010142 -0.009989 17 H -0.000175 0.000042 0.404265 -0.010142 0.523701 -0.016707 18 H 0.000658 -0.000165 0.411409 -0.009989 -0.016707 0.521748 19 O 0.000002 -0.000008 -0.020791 0.019403 -0.000123 0.000759 20 H 0.000000 0.000000 0.001183 -0.001139 -0.000004 -0.000035 21 H -0.000000 0.000000 0.001909 -0.001293 -0.000036 -0.000036 22 O 0.000369 0.003068 -0.046392 -0.001016 -0.004905 0.002990 23 H -0.000010 -0.000375 -0.010233 0.000569 0.005690 0.000526 19 20 21 22 23 1 C -0.007594 0.001303 -0.000286 -0.071134 0.011655 2 C 0.023371 -0.002375 -0.002311 0.421808 -0.033615 3 C -0.009338 0.000330 0.000644 0.002301 -0.000608 4 H 0.000136 -0.000026 -0.000020 -0.000166 0.000032 5 H 0.009008 -0.000705 -0.000398 0.000222 -0.000018 6 H 0.000210 0.000005 -0.000014 -0.000092 -0.000010 7 C -0.014017 -0.000697 -0.000550 0.000824 -0.000563 8 H -0.000151 -0.000006 0.000031 0.006338 -0.000205 9 H 0.021407 0.000460 0.000516 0.000022 -0.000197 10 H 0.000463 0.000008 0.000008 0.000125 0.000008 11 C -0.000295 0.000006 0.000011 -0.004660 -0.000207 12 H -0.000001 -0.000001 -0.000001 -0.000004 0.000056 13 H 0.000002 0.000000 -0.000000 0.000369 -0.000010 14 H -0.000008 0.000000 0.000000 0.003068 -0.000375 15 C -0.020791 0.001183 0.001909 -0.046392 -0.010233 16 H 0.019403 -0.001139 -0.001293 -0.001016 0.000569 17 H -0.000123 -0.000004 -0.000036 -0.004905 0.005690 18 H 0.000759 -0.000035 -0.000036 0.002990 0.000526 19 O 7.776298 0.313816 0.312562 -0.006527 0.000408 20 H 0.313816 0.470844 -0.012669 0.000392 0.000001 21 H 0.312562 -0.012669 0.465287 0.001664 -0.000191 22 O -0.006527 0.000392 0.001664 7.503312 0.322467 23 H 0.000408 0.000001 -0.000191 0.322467 0.435592 Mulliken charges: 1 1 C 0.217251 2 C 0.306503 3 C -0.294191 4 H 0.103580 5 H 0.112184 6 H 0.101353 7 C -0.289223 8 H 0.104114 9 H 0.096938 10 H 0.101577 11 C -0.302896 12 H 0.112964 13 H 0.120271 14 H 0.123249 15 C -0.201659 16 H 0.156268 17 H 0.119245 18 H 0.128771 19 O -0.418998 20 H 0.229308 21 H 0.235173 22 O -0.131008 23 H 0.269228 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217251 2 C 0.306503 3 C 0.022926 7 C 0.013405 11 C 0.053588 15 C 0.202625 19 O 0.045482 22 O 0.138220 Electronic spatial extent (au): = 1123.8877 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4855 Y= -4.2243 Z= -0.9029 Tot= 4.5680 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9164 YY= -34.0842 ZZ= -43.4858 XY= -0.1655 XZ= 2.6982 YZ= 3.7994 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5791 YY= 3.4112 ZZ= -5.9903 XY= -0.1655 XZ= 2.6982 YZ= 3.7994 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.2121 YYY= -19.3959 ZZZ= 12.3265 XYY= 2.9893 XXY= 8.4174 XXZ= -1.7262 XZZ= -4.9604 YZZ= -7.3113 YYZ= -5.3848 XYZ= -5.6928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.9298 YYYY= -394.5524 ZZZZ= -326.1695 XXXY= -61.2564 XXXZ= 17.5016 YYYX= -47.2843 YYYZ= 40.1753 ZZZX= 3.6881 ZZZY= 17.9529 XXYY= -178.7726 XXZZ= -128.0590 YYZZ= -113.9425 XXYZ= 15.5191 YYXZ= 6.3629 ZZXY= -12.7791 N-N= 4.347932095415D+02 E-N=-1.762485675458D+03 KE= 3.861008019638D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.556 4.960 114.866 1.299 3.135 116.043 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15625 LenP2D= 32109. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002757 -0.000012042 0.000017654 2 6 0.000007107 -0.000017804 -0.000021298 3 6 -0.000014932 -0.000034260 0.000008969 4 1 0.000008791 -0.000043632 0.000047336 5 1 -0.000014814 -0.000018026 -0.000018617 6 1 -0.000044865 -0.000069436 0.000001303 7 6 -0.000003319 0.000006229 -0.000015294 8 1 0.000091760 0.000066988 0.000034357 9 1 0.000043994 -0.000096726 -0.000066825 10 1 -0.000087235 -0.000014595 0.000063955 11 6 0.000244683 0.000047265 0.000055448 12 1 -0.000114569 -0.000161158 -0.000380137 13 1 -0.000091309 0.000493533 0.000064024 14 1 0.000003758 -0.000213324 0.000374294 15 6 -0.000081711 -0.000105687 0.000064056 16 1 0.000232719 0.000169242 0.000069166 17 1 -0.000285546 0.000094952 -0.000013500 18 1 0.000067849 -0.000209470 -0.000239616 19 8 -0.000074879 0.000063899 -0.000045898 20 1 0.000078412 -0.000123907 0.000046863 21 1 -0.000021984 0.000146960 0.000051098 22 8 0.000033616 0.000015706 -0.000038187 23 1 0.000019718 0.000015292 -0.000059150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000493533 RMS 0.000127431 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 54 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09968 NET REACTION COORDINATE UP TO THIS POINT = 5.39465 # OF POINTS ALONG THE PATH = 54 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478309 0.543089 -0.099949 2 6 0 0.132048 -0.895451 -0.235215 3 6 0 0.033962 1.113892 1.253320 4 1 0 0.317195 2.164194 1.287028 5 1 0 -1.045186 1.045852 1.370878 6 1 0 0.512478 0.616023 2.093965 7 6 0 -0.079119 1.383858 -1.254217 8 1 0 0.243480 1.010053 -2.222879 9 1 0 -1.167058 1.393311 -1.225459 10 1 0 0.281938 2.404726 -1.144945 11 6 0 2.041338 0.528161 -0.169526 12 1 0 2.375643 1.545093 0.030465 13 1 0 2.482466 -0.129264 0.577988 14 1 0 2.384696 0.229299 -1.157856 15 6 0 0.072045 -1.828303 0.897725 16 1 0 -0.948716 -1.757570 1.288051 17 1 0 0.256128 -2.856504 0.592687 18 1 0 0.750248 -1.534761 1.693173 19 8 0 -2.644135 -0.624650 -0.083610 20 1 0 -3.229424 -0.010631 0.371175 21 1 0 -3.033005 -0.732796 -0.957625 22 8 0 -0.038525 -1.323100 -1.426583 23 1 0 -0.176809 -2.284522 -1.478589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485796 0.000000 3 C 1.534469 2.502562 0.000000 4 H 2.139543 3.422415 1.088343 0.000000 5 H 2.176497 2.781020 1.087662 1.764596 0.000000 6 H 2.195391 2.802563 1.087904 1.756734 1.770289 7 C 1.532956 2.505634 2.524561 2.687734 2.817562 8 H 2.186329 2.755752 3.484055 3.695527 3.817988 9 H 2.167230 2.811884 2.768550 3.018254 2.622317 10 H 2.143892 3.426550 2.734853 2.444093 3.152327 11 C 1.564648 2.382514 2.529255 2.787620 3.488192 12 H 2.149627 3.325742 2.676711 2.489869 3.707833 13 H 2.219977 2.602461 2.827840 3.232813 3.801828 14 H 2.202712 2.681558 3.481698 3.741101 4.338818 15 C 2.604593 1.468798 2.963851 4.018916 3.119751 16 H 3.042363 2.057095 3.035153 4.121014 2.806304 17 H 3.476541 2.132263 4.031109 5.068850 4.186571 18 H 2.758024 2.123574 2.778830 3.746299 3.160224 19 O 3.333698 2.793476 3.461519 4.292525 2.731804 20 H 3.778339 3.528471 3.562642 4.259948 2.624206 21 H 3.833121 3.250522 4.207709 4.965365 3.540754 22 O 2.347283 1.277238 3.622991 4.432994 3.801459 23 H 3.213287 1.889680 4.365429 5.261535 4.468214 6 7 8 9 10 6 H 0.000000 7 C 3.485667 0.000000 8 H 4.343127 1.087247 0.000000 9 H 3.800473 1.088360 1.769562 0.000000 10 H 3.707174 1.088336 1.763103 1.768907 0.000000 11 C 2.732860 2.530832 2.771420 3.486730 2.751077 12 H 2.931312 2.775294 3.148006 3.761797 2.550325 13 H 2.595090 3.494027 3.762440 4.346226 3.772522 14 H 3.772147 2.722622 2.515682 3.738241 3.025597 15 C 2.756756 3.869326 4.221828 4.052418 4.704795 16 H 2.901470 4.133750 4.626845 4.036515 4.975810 17 H 3.791833 4.637252 4.783078 4.836532 5.540809 18 H 2.200691 4.230046 4.697696 4.557201 4.877887 19 O 4.030547 3.461753 3.948043 2.749135 4.343438 20 H 4.166837 3.809320 4.453310 2.962034 4.523520 21 H 4.868466 3.646043 3.920937 2.841447 4.568148 22 O 4.056853 2.712743 2.481374 2.948376 3.752159 23 H 4.653108 3.676533 3.403651 3.817214 4.723432 11 12 13 14 15 11 C 0.000000 12 H 1.088994 0.000000 13 H 1.088842 1.764841 0.000000 14 H 1.088122 1.772992 1.775184 0.000000 15 C 3.251163 4.175944 2.966326 3.715844 0.000000 16 H 4.036027 4.851852 3.863751 4.587128 1.095130 17 H 3.901781 4.917570 3.520601 4.137316 1.088178 18 H 3.064671 3.859017 2.493920 3.729838 1.085754 19 O 4.825973 5.469824 5.192798 5.212713 3.128808 20 H 5.325747 5.826932 5.716863 5.823559 3.805376 21 H 5.287728 5.951351 5.756976 5.506106 3.779391 22 O 3.055027 4.022155 3.434959 2.890356 2.381148 23 H 3.813791 4.843367 3.993292 3.603258 2.432475 16 17 18 19 20 16 H 0.000000 17 H 1.772804 0.000000 18 H 1.760751 1.789477 0.000000 19 O 2.457521 3.721569 3.937905 0.000000 20 H 3.015640 4.505233 4.461887 0.962503 0.000000 21 H 3.230709 4.210937 4.688590 0.962713 1.525061 22 O 2.895937 2.552567 3.224878 3.013405 3.890545 23 H 2.920242 2.191981 3.388458 3.284637 4.232099 21 22 23 21 H 0.000000 22 O 3.087927 0.000000 23 H 3.291977 0.972707 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1075363 1.5013458 1.3718369 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8331456967 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.7986965185 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32112. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.37D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000456 -0.000354 -0.000742 Rot= 1.000000 -0.000287 0.000229 0.000032 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7198203. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 364. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1511 709. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1522. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1548 1308. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.149692435 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29318453D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32112. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.80D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.60D-02 3.32D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.42D-04 2.12D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 8.41D-07 1.17D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.55D-09 4.77D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.72D-12 1.35D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.63D-15 4.14D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26516 -19.14987 -10.36169 -10.23835 -10.21900 Alpha occ. eigenvalues -- -10.19752 -10.18526 -10.18102 -1.18778 -1.03482 Alpha occ. eigenvalues -- -0.88312 -0.80541 -0.73441 -0.72006 -0.70667 Alpha occ. eigenvalues -- -0.62232 -0.56613 -0.55380 -0.52770 -0.52553 Alpha occ. eigenvalues -- -0.47398 -0.46374 -0.45150 -0.44097 -0.43979 Alpha occ. eigenvalues -- -0.41671 -0.41396 -0.40696 -0.39412 -0.38375 Alpha occ. eigenvalues -- -0.36756 -0.36554 -0.34007 Alpha virt. eigenvalues -- -0.11411 -0.00649 0.02270 0.03730 0.05771 Alpha virt. eigenvalues -- 0.06762 0.07730 0.07845 0.08616 0.09732 Alpha virt. eigenvalues -- 0.09934 0.11100 0.12088 0.13288 0.13671 Alpha virt. eigenvalues -- 0.14328 0.15004 0.15523 0.16051 0.16952 Alpha virt. eigenvalues -- 0.17214 0.19206 0.20366 0.21880 0.23602 Alpha virt. eigenvalues -- 0.24627 0.25061 0.26478 0.27688 0.29049 Alpha virt. eigenvalues -- 0.30175 0.30901 0.32516 0.33120 0.35672 Alpha virt. eigenvalues -- 0.36793 0.37540 0.38196 0.38399 0.38935 Alpha virt. eigenvalues -- 0.39381 0.39571 0.40444 0.42237 0.43043 Alpha virt. eigenvalues -- 0.43289 0.44173 0.44416 0.44817 0.45479 Alpha virt. eigenvalues -- 0.46011 0.46679 0.47994 0.48700 0.49229 Alpha virt. eigenvalues -- 0.50079 0.51018 0.52144 0.53734 0.54436 Alpha virt. eigenvalues -- 0.56775 0.58379 0.58940 0.60491 0.61583 Alpha virt. eigenvalues -- 0.62672 0.65829 0.66114 0.67450 0.70098 Alpha virt. eigenvalues -- 0.71130 0.73485 0.75299 0.75803 0.77851 Alpha virt. eigenvalues -- 0.78721 0.80809 0.81349 0.83947 0.84346 Alpha virt. eigenvalues -- 0.85011 0.88513 0.89734 0.90596 0.91877 Alpha virt. eigenvalues -- 0.92639 0.93701 0.93983 0.94686 0.95737 Alpha virt. eigenvalues -- 0.96374 0.97101 0.99236 0.99905 1.01579 Alpha virt. eigenvalues -- 1.02556 1.04485 1.05841 1.07044 1.08638 Alpha virt. eigenvalues -- 1.09131 1.10838 1.11413 1.13293 1.13952 Alpha virt. eigenvalues -- 1.15223 1.17020 1.17868 1.18835 1.19810 Alpha virt. eigenvalues -- 1.22476 1.23253 1.25164 1.26885 1.28060 Alpha virt. eigenvalues -- 1.28285 1.29171 1.30746 1.31052 1.32779 Alpha virt. eigenvalues -- 1.34584 1.35608 1.37116 1.38925 1.40632 Alpha virt. eigenvalues -- 1.41412 1.43309 1.44749 1.45502 1.48019 Alpha virt. eigenvalues -- 1.48532 1.49411 1.49886 1.50608 1.52065 Alpha virt. eigenvalues -- 1.53865 1.53952 1.56052 1.56677 1.58024 Alpha virt. eigenvalues -- 1.58435 1.59460 1.60104 1.61968 1.64274 Alpha virt. eigenvalues -- 1.69594 1.69797 1.70376 1.74930 1.75426 Alpha virt. eigenvalues -- 1.77716 1.79775 1.82084 1.85672 1.87043 Alpha virt. eigenvalues -- 1.88598 1.90366 1.92515 1.94533 1.96603 Alpha virt. eigenvalues -- 1.98003 1.99796 2.01724 2.04416 2.05845 Alpha virt. eigenvalues -- 2.10235 2.12054 2.13654 2.15661 2.19501 Alpha virt. eigenvalues -- 2.20664 2.23267 2.26292 2.31827 2.35814 Alpha virt. eigenvalues -- 2.37847 2.41235 2.44285 2.47291 2.47773 Alpha virt. eigenvalues -- 2.49298 2.51222 2.52325 2.54516 2.56947 Alpha virt. eigenvalues -- 2.57636 2.60781 2.61530 2.63780 2.64967 Alpha virt. eigenvalues -- 2.67507 2.68863 2.70317 2.72278 2.74548 Alpha virt. eigenvalues -- 2.75812 2.76348 2.77927 2.79515 2.80088 Alpha virt. eigenvalues -- 2.81662 2.83514 2.84235 2.84887 2.86593 Alpha virt. eigenvalues -- 2.87152 2.88878 2.91057 2.91081 2.93946 Alpha virt. eigenvalues -- 2.95269 2.95643 2.98402 3.00026 3.00540 Alpha virt. eigenvalues -- 3.01815 3.02467 3.03234 3.05149 3.06312 Alpha virt. eigenvalues -- 3.07181 3.10026 3.10591 3.12671 3.14072 Alpha virt. eigenvalues -- 3.15251 3.16229 3.18910 3.20033 3.20952 Alpha virt. eigenvalues -- 3.21460 3.22213 3.25140 3.25520 3.26725 Alpha virt. eigenvalues -- 3.26890 3.27304 3.29391 3.30168 3.31221 Alpha virt. eigenvalues -- 3.31654 3.33397 3.34543 3.35513 3.36517 Alpha virt. eigenvalues -- 3.37122 3.37393 3.39777 3.40312 3.42630 Alpha virt. eigenvalues -- 3.43621 3.44850 3.46109 3.47326 3.48830 Alpha virt. eigenvalues -- 3.50069 3.51941 3.53470 3.54693 3.55340 Alpha virt. eigenvalues -- 3.56235 3.56736 3.58116 3.60875 3.61467 Alpha virt. eigenvalues -- 3.62973 3.63254 3.65732 3.67470 3.68270 Alpha virt. eigenvalues -- 3.69118 3.69888 3.71077 3.73123 3.74902 Alpha virt. eigenvalues -- 3.75418 3.76318 3.77939 3.79575 3.82126 Alpha virt. eigenvalues -- 3.82469 3.85640 3.87386 3.89415 3.91362 Alpha virt. eigenvalues -- 3.91663 3.93772 3.95239 3.96350 3.96670 Alpha virt. eigenvalues -- 3.98727 3.98908 4.01720 4.03383 4.04422 Alpha virt. eigenvalues -- 4.05031 4.06975 4.08167 4.08508 4.09346 Alpha virt. eigenvalues -- 4.09857 4.11498 4.12200 4.12350 4.13190 Alpha virt. eigenvalues -- 4.13903 4.15038 4.15598 4.17135 4.17949 Alpha virt. eigenvalues -- 4.18322 4.19164 4.19782 4.21031 4.22879 Alpha virt. eigenvalues -- 4.24173 4.26775 4.27554 4.30227 4.31139 Alpha virt. eigenvalues -- 4.32163 4.36686 4.37088 4.38216 4.41397 Alpha virt. eigenvalues -- 4.44574 4.47843 4.48485 4.49748 4.51421 Alpha virt. eigenvalues -- 4.56607 4.57256 4.59548 4.59732 4.61242 Alpha virt. eigenvalues -- 4.63375 4.64951 4.65735 4.66154 4.67591 Alpha virt. eigenvalues -- 4.68406 4.71026 4.72056 4.73370 4.75238 Alpha virt. eigenvalues -- 4.76173 4.78387 4.78616 4.80373 4.81582 Alpha virt. eigenvalues -- 4.83197 4.84911 4.87321 4.94036 4.97523 Alpha virt. eigenvalues -- 5.03887 5.06565 5.09784 5.12653 5.15114 Alpha virt. eigenvalues -- 5.17189 5.18656 5.19679 5.21502 5.21781 Alpha virt. eigenvalues -- 5.22971 5.24643 5.25251 5.28065 5.30961 Alpha virt. eigenvalues -- 5.31955 5.32953 5.35304 5.35900 5.37873 Alpha virt. eigenvalues -- 5.38963 5.40363 5.42228 5.44106 5.44614 Alpha virt. eigenvalues -- 5.48325 5.52651 5.53095 5.54058 5.56489 Alpha virt. eigenvalues -- 5.58486 5.61115 5.63175 5.65222 5.66554 Alpha virt. eigenvalues -- 5.68730 5.70565 5.70786 5.74710 5.75213 Alpha virt. eigenvalues -- 5.91269 5.99169 6.10173 6.11932 6.37796 Alpha virt. eigenvalues -- 6.40082 6.41630 6.52590 6.53588 6.54981 Alpha virt. eigenvalues -- 6.61872 6.71218 6.73822 6.76962 6.81926 Alpha virt. eigenvalues -- 6.87337 7.02111 7.36001 7.37438 7.38984 Alpha virt. eigenvalues -- 7.44723 7.65952 22.84984 23.09663 23.58869 Alpha virt. eigenvalues -- 23.62469 23.66049 23.83257 43.72233 44.07919 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962159 0.269550 0.309440 -0.036321 -0.046331 -0.009797 2 C 0.269550 4.884789 -0.024159 0.009714 0.000481 -0.018074 3 C 0.309440 -0.024159 4.910760 0.411992 0.420502 0.402679 4 H -0.036321 0.009714 0.411992 0.560140 -0.018402 -0.020382 5 H -0.046331 0.000481 0.420502 -0.018402 0.541364 -0.019284 6 H -0.009797 -0.018074 0.402679 -0.020382 -0.019284 0.560706 7 C 0.319062 -0.049855 -0.052941 -0.010038 -0.005830 0.008464 8 H -0.005886 -0.022748 0.008333 0.000067 -0.000134 -0.000379 9 H -0.041842 -0.005033 -0.007057 -0.000223 0.003186 0.000005 10 H -0.042902 0.012910 -0.009063 0.003118 0.000368 0.000122 11 C 0.288396 0.001675 -0.042473 -0.006935 0.007063 -0.008696 12 H -0.039077 0.007261 -0.007808 0.003460 0.000045 -0.000346 13 H -0.022379 -0.003814 -0.008596 0.000071 -0.000162 0.003079 14 H -0.027032 -0.006486 0.008457 -0.000103 -0.000352 -0.000081 15 C -0.040368 0.314246 -0.011967 -0.000067 -0.002541 0.002961 16 H -0.006319 -0.014563 0.001027 0.000116 -0.000493 -0.001490 17 H 0.006326 -0.026115 0.000414 0.000005 -0.000076 0.000224 18 H 0.012592 -0.042542 -0.008110 0.000199 0.000162 -0.001099 19 O -0.007500 0.022902 -0.009361 0.000136 0.009068 0.000207 20 H 0.001332 -0.002354 0.000344 -0.000026 -0.000695 0.000005 21 H -0.000244 -0.002288 0.000646 -0.000020 -0.000395 -0.000014 22 O -0.071258 0.421600 0.002305 -0.000167 0.000225 -0.000092 23 H 0.011691 -0.033431 -0.000610 0.000032 -0.000017 -0.000010 7 8 9 10 11 12 1 C 0.319062 -0.005886 -0.041842 -0.042902 0.288396 -0.039077 2 C -0.049855 -0.022748 -0.005033 0.012910 0.001675 0.007261 3 C -0.052941 0.008333 -0.007057 -0.009063 -0.042473 -0.007808 4 H -0.010038 0.000067 -0.000223 0.003118 -0.006935 0.003460 5 H -0.005830 -0.000134 0.003186 0.000368 0.007063 0.000045 6 H 0.008464 -0.000379 0.000005 0.000122 -0.008696 -0.000346 7 C 4.925475 0.401605 0.404622 0.415569 -0.046613 -0.007997 8 H 0.401605 0.553189 -0.019637 -0.019272 -0.007996 0.000018 9 H 0.404622 -0.019637 0.554744 -0.016701 0.006648 -0.000099 10 H 0.415569 -0.019272 -0.016701 0.559175 -0.007702 0.002554 11 C -0.046613 -0.007996 0.006648 -0.007702 4.903691 0.412631 12 H -0.007997 0.000018 -0.000099 0.002554 0.412631 0.552441 13 H 0.008658 -0.000077 -0.000341 0.000050 0.405512 -0.018092 14 H -0.008784 0.003840 -0.000098 -0.000201 0.410920 -0.017616 15 C 0.002219 -0.001011 0.002916 -0.000007 -0.007402 -0.000346 16 H 0.000238 -0.000014 -0.000378 -0.000033 0.001728 -0.000017 17 H -0.000473 0.000001 -0.000016 0.000017 -0.000929 0.000048 18 H 0.000702 -0.000017 -0.000113 -0.000046 -0.001595 0.000053 19 O -0.014359 -0.000125 0.021601 0.000460 -0.000296 -0.000001 20 H -0.000691 -0.000006 0.000446 0.000008 0.000005 -0.000001 21 H -0.000559 0.000031 0.000518 0.000008 0.000012 -0.000001 22 O 0.001070 0.006245 0.000010 0.000127 -0.004878 -0.000008 23 H -0.000587 -0.000200 -0.000197 0.000008 -0.000195 0.000056 13 14 15 16 17 18 1 C -0.022379 -0.027032 -0.040368 -0.006319 0.006326 0.012592 2 C -0.003814 -0.006486 0.314246 -0.014563 -0.026115 -0.042542 3 C -0.008596 0.008457 -0.011967 0.001027 0.000414 -0.008110 4 H 0.000071 -0.000103 -0.000067 0.000116 0.000005 0.000199 5 H -0.000162 -0.000352 -0.002541 -0.000493 -0.000076 0.000162 6 H 0.003079 -0.000081 0.002961 -0.001490 0.000224 -0.001099 7 C 0.008658 -0.008784 0.002219 0.000238 -0.000473 0.000702 8 H -0.000077 0.003840 -0.001011 -0.000014 0.000001 -0.000017 9 H -0.000341 -0.000098 0.002916 -0.000378 -0.000016 -0.000113 10 H 0.000050 -0.000201 -0.000007 -0.000033 0.000017 -0.000046 11 C 0.405512 0.410920 -0.007402 0.001728 -0.000929 -0.001595 12 H -0.018092 -0.017616 -0.000346 -0.000017 0.000048 0.000053 13 H 0.533594 -0.016042 -0.002504 0.000051 -0.000153 0.000676 14 H -0.016042 0.526139 0.001550 -0.000035 0.000037 -0.000173 15 C -0.002504 0.001550 4.830673 0.370847 0.404157 0.411121 16 H 0.000051 -0.000035 0.370847 0.497597 -0.010208 -0.010076 17 H -0.000153 0.000037 0.404157 -0.010208 0.524570 -0.016673 18 H 0.000676 -0.000173 0.411121 -0.010076 -0.016673 0.521193 19 O 0.000002 -0.000008 -0.020007 0.018915 -0.000178 0.000783 20 H 0.000000 0.000000 0.001104 -0.001116 -0.000002 -0.000036 21 H -0.000000 0.000000 0.001860 -0.001258 -0.000034 -0.000037 22 O 0.000376 0.003125 -0.046401 -0.000902 -0.005003 0.002966 23 H -0.000009 -0.000389 -0.010400 0.000567 0.005758 0.000526 19 20 21 22 23 1 C -0.007500 0.001332 -0.000244 -0.071258 0.011691 2 C 0.022902 -0.002354 -0.002288 0.421600 -0.033431 3 C -0.009361 0.000344 0.000646 0.002305 -0.000610 4 H 0.000136 -0.000026 -0.000020 -0.000167 0.000032 5 H 0.009068 -0.000695 -0.000395 0.000225 -0.000017 6 H 0.000207 0.000005 -0.000014 -0.000092 -0.000010 7 C -0.014359 -0.000691 -0.000559 0.001070 -0.000587 8 H -0.000125 -0.000006 0.000031 0.006245 -0.000200 9 H 0.021601 0.000446 0.000518 0.000010 -0.000197 10 H 0.000460 0.000008 0.000008 0.000127 0.000008 11 C -0.000296 0.000005 0.000012 -0.004878 -0.000195 12 H -0.000001 -0.000001 -0.000001 -0.000008 0.000056 13 H 0.000002 0.000000 -0.000000 0.000376 -0.000009 14 H -0.000008 0.000000 0.000000 0.003125 -0.000389 15 C -0.020007 0.001104 0.001860 -0.046401 -0.010400 16 H 0.018915 -0.001116 -0.001258 -0.000902 0.000567 17 H -0.000178 -0.000002 -0.000034 -0.005003 0.005758 18 H 0.000783 -0.000036 -0.000037 0.002966 0.000526 19 O 7.776437 0.313786 0.312670 -0.006460 0.000420 20 H 0.313786 0.470900 -0.012734 0.000391 0.000000 21 H 0.312670 -0.012734 0.465271 0.001636 -0.000191 22 O -0.006460 0.000391 0.001636 7.503113 0.322434 23 H 0.000420 0.000000 -0.000191 0.322434 0.435523 Mulliken charges: 1 1 C 0.216708 2 C 0.306335 3 C -0.294758 4 H 0.103632 5 H 0.112250 6 H 0.101293 7 C -0.288957 8 H 0.104171 9 H 0.097037 10 H 0.101431 11 C -0.302574 12 H 0.112841 13 H 0.120102 14 H 0.123331 15 C -0.200636 16 H 0.155814 17 H 0.118302 18 H 0.129545 19 O -0.419093 20 H 0.229339 21 H 0.235123 22 O -0.130453 23 H 0.269219 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216708 2 C 0.306335 3 C 0.022416 7 C 0.013682 11 C 0.053700 15 C 0.203025 19 O 0.045369 22 O 0.138765 APT charges: 1 1 C 0.157736 2 C 0.066868 3 C -0.995329 4 H 0.424855 5 H 0.272668 6 H 0.336851 7 C -1.025637 8 H 0.361922 9 H 0.252388 10 H 0.431737 11 C -1.099390 12 H 0.427104 13 H 0.343645 14 H 0.389695 15 C -0.950263 16 H 0.314491 17 H 0.536216 18 H 0.337333 19 O -1.125146 20 H 0.573522 21 H 0.589069 22 O -0.352361 23 H 0.732028 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.157736 2 C 0.066868 3 C 0.039044 7 C 0.020409 11 C 0.061054 15 C 0.237777 19 O 0.037445 22 O 0.379667 Electronic spatial extent (au): = 1123.8508 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4903 Y= -4.2223 Z= -0.8931 Tot= 4.5657 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9022 YY= -34.1200 ZZ= -43.4488 XY= -0.1808 XZ= 2.6571 YZ= 3.7879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5881 YY= 3.3703 ZZ= -5.9585 XY= -0.1808 XZ= 2.6571 YZ= 3.7879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.3427 YYY= -19.2937 ZZZ= 12.3851 XYY= 3.0497 XXY= 8.4554 XXZ= -1.5808 XZZ= -5.0505 YZZ= -7.3779 YYZ= -5.3946 XYZ= -5.6367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.6307 YYYY= -394.3259 ZZZZ= -326.2870 XXXY= -61.3248 XXXZ= 17.1910 YYYX= -47.2670 YYYZ= 40.1029 ZZZX= 3.7051 ZZZY= 17.9251 XXYY= -179.1247 XXZZ= -127.7725 YYZZ= -113.8444 XXYZ= 15.2563 YYXZ= 6.2130 ZZXY= -12.8959 N-N= 4.347986965185D+02 E-N=-1.762498027203D+03 KE= 3.861007956959D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.502 4.941 114.790 1.291 3.129 116.142 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32112. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003060 -0.000010250 0.000015111 2 6 0.000004271 -0.000011180 -0.000013647 3 6 -0.000017084 -0.000026296 0.000008091 4 1 0.000013383 -0.000043266 0.000043827 5 1 -0.000016915 0.000000386 -0.000028878 6 1 -0.000058668 -0.000062373 -0.000004035 7 6 -0.000005563 0.000012011 -0.000023412 8 1 0.000080586 0.000066137 0.000041078 9 1 0.000054411 -0.000085122 -0.000065694 10 1 -0.000081799 -0.000025519 0.000054007 11 6 0.000196747 0.000033982 0.000047985 12 1 -0.000090565 -0.000141226 -0.000293350 13 1 -0.000079878 0.000390534 0.000041610 14 1 0.000004644 -0.000156929 0.000307222 15 6 -0.000092459 -0.000105846 0.000111843 16 1 0.000287998 0.000144109 0.000049980 17 1 -0.000258109 0.000135260 0.000015384 18 1 0.000031048 -0.000204131 -0.000262207 19 8 -0.000090160 0.000069038 -0.000048174 20 1 0.000083947 -0.000136751 0.000019539 21 1 -0.000005000 0.000135398 0.000063974 22 8 0.000026239 0.000011612 -0.000033766 23 1 0.000009865 0.000010420 -0.000046488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390534 RMS 0.000113660 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 55 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 5.49431 # OF POINTS ALONG THE PATH = 55 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478786 0.542385 -0.099704 2 6 0 0.132389 -0.896114 -0.236720 3 6 0 0.032616 1.111760 1.253537 4 1 0 0.318708 2.161172 1.290432 5 1 0 -1.047010 1.046415 1.368135 6 1 0 0.507519 0.610480 2.094224 7 6 0 -0.078115 1.383268 -1.254255 8 1 0 0.251089 1.013988 -2.222417 9 1 0 -1.166154 1.386573 -1.230526 10 1 0 0.276698 2.405765 -1.140373 11 6 0 2.041689 0.529731 -0.167395 12 1 0 2.372915 1.551139 0.013063 13 1 0 2.482619 -0.111870 0.593508 14 1 0 2.388058 0.213266 -1.149059 15 6 0 0.071115 -1.829450 0.895625 16 1 0 -0.943260 -1.744484 1.298591 17 1 0 0.237868 -2.859736 0.588592 18 1 0 0.762601 -1.545380 1.683149 19 8 0 -2.643500 -0.623996 -0.085804 20 1 0 -3.228039 -0.015840 0.377621 21 1 0 -3.035362 -0.723329 -0.959463 22 8 0 -0.037041 -1.322260 -1.428705 23 1 0 -0.176190 -2.283482 -1.482058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485949 0.000000 3 C 1.534443 2.502474 0.000000 4 H 2.139760 3.422558 1.088336 0.000000 5 H 2.176385 2.782078 1.087656 1.764626 0.000000 6 H 2.195172 2.800687 1.087920 1.756808 1.770255 7 C 1.533040 2.505049 2.524876 2.690360 2.815876 8 H 2.186359 2.757820 3.484184 3.696040 3.818137 9 H 2.167312 2.807939 2.771848 3.026558 2.623536 10 H 2.143832 3.426342 2.732184 2.443441 3.145258 11 C 1.564419 2.383961 2.528671 2.784874 3.487818 12 H 2.148959 3.327371 2.684926 2.494710 3.713065 13 H 2.218995 2.613025 2.816988 3.214799 3.794726 14 H 2.203357 2.674160 3.482508 3.745352 4.339365 15 C 2.604320 1.468699 2.963157 4.017741 3.121549 16 H 3.034340 2.057652 3.018691 4.104483 2.793692 17 H 3.479400 2.132623 4.032005 5.070368 4.185285 18 H 2.760051 2.122408 2.788878 3.753638 3.176685 19 O 3.333063 2.793274 3.459520 4.292535 2.730017 20 H 3.778889 3.527714 3.559576 4.260518 2.620380 21 H 3.832814 3.253745 4.204452 4.963080 3.535994 22 O 2.347173 1.277159 3.622668 4.433346 3.801706 23 H 3.213320 1.889677 4.365175 5.261804 4.468797 6 7 8 9 10 6 H 0.000000 7 C 3.486041 0.000000 8 H 4.343036 1.087235 0.000000 9 H 3.802298 1.088302 1.769532 0.000000 10 H 3.706608 1.088284 1.763099 1.768813 0.000000 11 C 2.734066 2.530486 2.768369 3.486357 2.753431 12 H 2.948860 2.764385 3.128585 3.754811 2.540654 13 H 2.583594 3.493855 3.765198 4.345800 3.769737 14 H 3.770025 2.731663 2.521882 3.743756 3.043841 15 C 2.753243 3.868567 4.223709 4.048970 4.703680 16 H 2.878133 4.128963 4.629593 4.031084 4.966026 17 H 3.792366 4.636703 4.786197 4.828210 5.542232 18 H 2.209476 4.232272 4.697388 4.561354 4.880567 19 O 4.025590 3.460576 3.953069 2.745055 4.338101 20 H 4.158533 3.813468 4.463751 2.967198 4.522350 21 H 4.863750 3.642796 3.926078 2.831802 4.560011 22 O 4.055004 2.711457 2.484160 2.941419 3.752297 23 H 4.651051 3.675128 3.406465 3.809541 4.723441 11 12 13 14 15 11 C 0.000000 12 H 1.088829 0.000000 13 H 1.088598 1.764810 0.000000 14 H 1.088019 1.772191 1.775161 0.000000 15 C 3.252524 4.183968 2.976022 3.704275 0.000000 16 H 4.028784 4.848787 3.859951 4.573998 1.094787 17 H 3.913282 4.934114 3.548196 4.133533 1.087918 18 H 3.060501 3.869203 2.490126 3.708956 1.085838 19 O 4.825841 5.468583 5.196232 5.210383 3.128171 20 H 5.325854 5.827436 5.715544 5.824413 3.800253 21 H 5.289044 5.947140 5.764869 5.506963 3.783525 22 O 3.056451 4.017835 3.450083 2.883946 2.381481 23 H 3.815953 4.841244 4.011625 3.594441 2.433246 16 17 18 19 20 16 H 0.000000 17 H 1.772836 0.000000 18 H 1.759969 1.789115 0.000000 19 O 2.462287 3.708857 3.947109 0.000000 20 H 3.009420 4.488292 4.468681 0.962446 0.000000 21 H 3.243217 4.204135 4.699330 0.962655 1.524946 22 O 2.904764 2.551254 3.220691 3.014065 3.892559 23 H 2.934438 2.188860 3.382996 3.284972 4.232539 21 22 23 21 H 0.000000 22 O 3.093354 0.000000 23 H 3.298795 0.972706 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1077147 1.5013300 1.3722377 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8512297520 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8167761074 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32110. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.39D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000293 -0.000361 -0.000779 Rot= 1.000000 -0.000265 0.000264 0.000034 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1529. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 1526 794. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1538. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1512 752. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.149755770 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29332724D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26523 -19.14984 -10.36172 -10.23832 -10.21904 Alpha occ. eigenvalues -- -10.19741 -10.18524 -10.18101 -1.18784 -1.03483 Alpha occ. eigenvalues -- -0.88312 -0.80548 -0.73446 -0.72004 -0.70669 Alpha occ. eigenvalues -- -0.62232 -0.56622 -0.55378 -0.52774 -0.52554 Alpha occ. eigenvalues -- -0.47401 -0.46368 -0.45171 -0.44101 -0.43976 Alpha occ. eigenvalues -- -0.41670 -0.41399 -0.40693 -0.39416 -0.38375 Alpha occ. eigenvalues -- -0.36758 -0.36556 -0.34004 Alpha virt. eigenvalues -- -0.11417 -0.00647 0.02268 0.03725 0.05766 Alpha virt. eigenvalues -- 0.06742 0.07738 0.07864 0.08617 0.09700 Alpha virt. eigenvalues -- 0.09945 0.11086 0.12109 0.13396 0.13670 Alpha virt. eigenvalues -- 0.14358 0.15031 0.15511 0.16062 0.16892 Alpha virt. eigenvalues -- 0.17142 0.19263 0.20346 0.21877 0.23592 Alpha virt. eigenvalues -- 0.24609 0.25048 0.26503 0.27714 0.29044 Alpha virt. eigenvalues -- 0.30144 0.30918 0.32509 0.33141 0.35603 Alpha virt. eigenvalues -- 0.36747 0.37585 0.38216 0.38455 0.38940 Alpha virt. eigenvalues -- 0.39365 0.39550 0.40512 0.42261 0.43026 Alpha virt. eigenvalues -- 0.43319 0.44162 0.44419 0.44810 0.45421 Alpha virt. eigenvalues -- 0.46068 0.46684 0.48032 0.48650 0.49211 Alpha virt. eigenvalues -- 0.50067 0.50990 0.52104 0.53732 0.54429 Alpha virt. eigenvalues -- 0.56803 0.58375 0.59115 0.60635 0.61632 Alpha virt. eigenvalues -- 0.62871 0.65684 0.66283 0.67247 0.70030 Alpha virt. eigenvalues -- 0.71187 0.73397 0.75204 0.75797 0.77807 Alpha virt. eigenvalues -- 0.78653 0.80844 0.81430 0.84003 0.84363 Alpha virt. eigenvalues -- 0.85024 0.88510 0.89878 0.90641 0.92094 Alpha virt. eigenvalues -- 0.92623 0.93720 0.94070 0.94805 0.95720 Alpha virt. eigenvalues -- 0.96378 0.96977 0.99133 0.99980 1.01634 Alpha virt. eigenvalues -- 1.02330 1.04433 1.05847 1.07039 1.08502 Alpha virt. eigenvalues -- 1.09142 1.10747 1.11370 1.13212 1.14020 Alpha virt. eigenvalues -- 1.15104 1.17163 1.17818 1.18842 1.19745 Alpha virt. eigenvalues -- 1.22439 1.23288 1.25281 1.26947 1.28025 Alpha virt. eigenvalues -- 1.28383 1.29152 1.30785 1.31001 1.32732 Alpha virt. eigenvalues -- 1.34598 1.35756 1.37129 1.38992 1.40640 Alpha virt. eigenvalues -- 1.41405 1.43329 1.44748 1.45524 1.47957 Alpha virt. eigenvalues -- 1.48672 1.49464 1.49914 1.50694 1.52110 Alpha virt. eigenvalues -- 1.53730 1.53974 1.56094 1.56692 1.58050 Alpha virt. eigenvalues -- 1.58405 1.59386 1.60051 1.62006 1.64278 Alpha virt. eigenvalues -- 1.69585 1.69909 1.70547 1.74970 1.75349 Alpha virt. eigenvalues -- 1.77756 1.79835 1.82269 1.85767 1.87109 Alpha virt. eigenvalues -- 1.88486 1.90248 1.92602 1.94663 1.96706 Alpha virt. eigenvalues -- 1.98170 1.99810 2.01626 2.04406 2.05905 Alpha virt. eigenvalues -- 2.10331 2.11913 2.13595 2.15477 2.19429 Alpha virt. eigenvalues -- 2.20649 2.23281 2.26136 2.31976 2.35880 Alpha virt. eigenvalues -- 2.37738 2.41258 2.44366 2.47388 2.47813 Alpha virt. eigenvalues -- 2.49348 2.51255 2.52444 2.54543 2.56881 Alpha virt. eigenvalues -- 2.57485 2.60889 2.61456 2.63834 2.65106 Alpha virt. eigenvalues -- 2.67288 2.69194 2.70278 2.72313 2.74635 Alpha virt. eigenvalues -- 2.75694 2.76373 2.78037 2.79507 2.80008 Alpha virt. eigenvalues -- 2.81699 2.83601 2.84456 2.84928 2.86706 Alpha virt. eigenvalues -- 2.87078 2.88589 2.91061 2.91279 2.94307 Alpha virt. eigenvalues -- 2.95364 2.95832 2.98449 2.99862 3.00625 Alpha virt. eigenvalues -- 3.01731 3.02398 3.03404 3.05157 3.06258 Alpha virt. eigenvalues -- 3.07156 3.10075 3.10632 3.12713 3.14085 Alpha virt. eigenvalues -- 3.15313 3.16353 3.18792 3.20016 3.21007 Alpha virt. eigenvalues -- 3.21552 3.22337 3.25169 3.25488 3.26738 Alpha virt. eigenvalues -- 3.27140 3.27366 3.29344 3.30038 3.31228 Alpha virt. eigenvalues -- 3.31722 3.33476 3.34347 3.35464 3.36451 Alpha virt. eigenvalues -- 3.37085 3.37467 3.39705 3.40377 3.42504 Alpha virt. eigenvalues -- 3.43619 3.44791 3.46188 3.47298 3.48744 Alpha virt. eigenvalues -- 3.50137 3.51870 3.53549 3.54720 3.55468 Alpha virt. eigenvalues -- 3.56314 3.56602 3.58188 3.60839 3.61566 Alpha virt. eigenvalues -- 3.62850 3.63129 3.65761 3.67431 3.68345 Alpha virt. eigenvalues -- 3.69155 3.69899 3.71177 3.73060 3.74830 Alpha virt. eigenvalues -- 3.75400 3.76319 3.77936 3.79522 3.82122 Alpha virt. eigenvalues -- 3.82477 3.85496 3.87361 3.89412 3.91424 Alpha virt. eigenvalues -- 3.91807 3.93692 3.95093 3.96398 3.96738 Alpha virt. eigenvalues -- 3.98762 3.99017 4.01919 4.03511 4.04438 Alpha virt. eigenvalues -- 4.05052 4.06893 4.08353 4.08531 4.09386 Alpha virt. eigenvalues -- 4.09832 4.11585 4.12292 4.12481 4.13233 Alpha virt. eigenvalues -- 4.14029 4.14953 4.15514 4.17116 4.18002 Alpha virt. eigenvalues -- 4.18277 4.19240 4.19688 4.21146 4.22743 Alpha virt. eigenvalues -- 4.24244 4.26994 4.27562 4.30042 4.31129 Alpha virt. eigenvalues -- 4.32228 4.36606 4.37168 4.38346 4.41471 Alpha virt. eigenvalues -- 4.44646 4.47755 4.48502 4.49529 4.51389 Alpha virt. eigenvalues -- 4.56712 4.57499 4.59642 4.59724 4.61331 Alpha virt. eigenvalues -- 4.63437 4.64963 4.65747 4.66194 4.67630 Alpha virt. eigenvalues -- 4.68403 4.71055 4.72106 4.73349 4.75228 Alpha virt. eigenvalues -- 4.75979 4.78492 4.78628 4.80372 4.81694 Alpha virt. eigenvalues -- 4.83178 4.84970 4.87274 4.94098 4.97408 Alpha virt. eigenvalues -- 5.04021 5.06575 5.09764 5.12750 5.15148 Alpha virt. eigenvalues -- 5.17139 5.18669 5.19751 5.21591 5.21743 Alpha virt. eigenvalues -- 5.22984 5.24748 5.25353 5.27937 5.30883 Alpha virt. eigenvalues -- 5.31904 5.33102 5.35233 5.35860 5.37953 Alpha virt. eigenvalues -- 5.38880 5.40304 5.42285 5.44263 5.44886 Alpha virt. eigenvalues -- 5.48241 5.52973 5.53153 5.54070 5.56698 Alpha virt. eigenvalues -- 5.58487 5.61132 5.63186 5.65309 5.66744 Alpha virt. eigenvalues -- 5.68788 5.70604 5.70846 5.74714 5.75147 Alpha virt. eigenvalues -- 5.91276 5.99318 6.10173 6.11981 6.37808 Alpha virt. eigenvalues -- 6.40111 6.41655 6.52582 6.53606 6.55049 Alpha virt. eigenvalues -- 6.61864 6.71192 6.73764 6.76923 6.81979 Alpha virt. eigenvalues -- 6.87335 7.02087 7.36037 7.37483 7.39029 Alpha virt. eigenvalues -- 7.44763 7.65953 22.84999 23.09814 23.59262 Alpha virt. eigenvalues -- 23.62440 23.66273 23.83253 43.72207 44.08009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.962523 0.269865 0.309468 -0.036000 -0.046534 -0.009721 2 C 0.269865 4.883798 -0.024197 0.009654 0.000530 -0.018204 3 C 0.309468 -0.024197 4.911366 0.411811 0.420705 0.402587 4 H -0.036000 0.009654 0.411811 0.559848 -0.018340 -0.020261 5 H -0.046534 0.000530 0.420705 -0.018340 0.541272 -0.019404 6 H -0.009721 -0.018204 0.402587 -0.020261 -0.019404 0.560769 7 C 0.318508 -0.049861 -0.052984 -0.010132 -0.005810 0.008463 8 H -0.005702 -0.022813 0.008359 0.000067 -0.000135 -0.000379 9 H -0.041538 -0.005084 -0.007140 -0.000195 0.003223 -0.000001 10 H -0.042906 0.012876 -0.009007 0.003134 0.000363 0.000121 11 C 0.288458 0.001721 -0.042744 -0.006838 0.007064 -0.008813 12 H -0.039016 0.007265 -0.007795 0.003417 0.000035 -0.000296 13 H -0.021874 -0.004053 -0.008840 0.000063 -0.000155 0.003121 14 H -0.027256 -0.006341 0.008478 -0.000104 -0.000352 -0.000079 15 C -0.040837 0.315700 -0.011347 -0.000063 -0.002652 0.003217 16 H -0.006696 -0.014732 0.001054 0.000119 -0.000490 -0.001588 17 H 0.006504 -0.025986 0.000387 0.000006 -0.000078 0.000226 18 H 0.012400 -0.042271 -0.008136 0.000188 0.000192 -0.001128 19 O -0.007432 0.022424 -0.009388 0.000138 0.009139 0.000202 20 H 0.001360 -0.002328 0.000358 -0.000026 -0.000683 0.000006 21 H -0.000198 -0.002271 0.000648 -0.000020 -0.000393 -0.000015 22 O -0.071413 0.421399 0.002310 -0.000167 0.000228 -0.000092 23 H 0.011737 -0.033248 -0.000611 0.000032 -0.000017 -0.000010 7 8 9 10 11 12 1 C 0.318508 -0.005702 -0.041538 -0.042906 0.288458 -0.039016 2 C -0.049861 -0.022813 -0.005084 0.012876 0.001721 0.007265 3 C -0.052984 0.008359 -0.007140 -0.009007 -0.042744 -0.007795 4 H -0.010132 0.000067 -0.000195 0.003134 -0.006838 0.003417 5 H -0.005810 -0.000135 0.003223 0.000363 0.007064 0.000035 6 H 0.008463 -0.000379 -0.000001 0.000121 -0.008813 -0.000296 7 C 4.926544 0.401460 0.404340 0.415722 -0.046946 -0.008165 8 H 0.401460 0.553163 -0.019576 -0.019254 -0.008004 -0.000008 9 H 0.404340 -0.019576 0.554525 -0.016728 0.006658 -0.000085 10 H 0.415722 -0.019254 -0.016728 0.559185 -0.007859 0.002620 11 C -0.046946 -0.008004 0.006658 -0.007859 4.904014 0.412711 12 H -0.008165 -0.000008 -0.000085 0.002620 0.412711 0.552509 13 H 0.008693 -0.000077 -0.000342 0.000047 0.405718 -0.018170 14 H -0.008596 0.003841 -0.000112 -0.000175 0.410687 -0.017547 15 C 0.002288 -0.001017 0.002884 -0.000012 -0.007355 -0.000331 16 H 0.000234 -0.000014 -0.000371 -0.000033 0.001743 -0.000018 17 H -0.000479 0.000001 -0.000015 0.000017 -0.000909 0.000047 18 H 0.000700 -0.000017 -0.000114 -0.000045 -0.001498 0.000051 19 O -0.014679 -0.000098 0.021769 0.000456 -0.000297 -0.000001 20 H -0.000685 -0.000006 0.000431 0.000009 0.000005 -0.000001 21 H -0.000568 0.000031 0.000520 0.000008 0.000013 -0.000001 22 O 0.001332 0.006149 -0.000004 0.000129 -0.005069 -0.000012 23 H -0.000613 -0.000195 -0.000197 0.000007 -0.000184 0.000056 13 14 15 16 17 18 1 C -0.021874 -0.027256 -0.040837 -0.006696 0.006504 0.012400 2 C -0.004053 -0.006341 0.315700 -0.014732 -0.025986 -0.042271 3 C -0.008840 0.008478 -0.011347 0.001054 0.000387 -0.008136 4 H 0.000063 -0.000104 -0.000063 0.000119 0.000006 0.000188 5 H -0.000155 -0.000352 -0.002652 -0.000490 -0.000078 0.000192 6 H 0.003121 -0.000079 0.003217 -0.001588 0.000226 -0.001128 7 C 0.008693 -0.008596 0.002288 0.000234 -0.000479 0.000700 8 H -0.000077 0.003841 -0.001017 -0.000014 0.000001 -0.000017 9 H -0.000342 -0.000112 0.002884 -0.000371 -0.000015 -0.000114 10 H 0.000047 -0.000175 -0.000012 -0.000033 0.000017 -0.000045 11 C 0.405718 0.410687 -0.007355 0.001743 -0.000909 -0.001498 12 H -0.018170 -0.017547 -0.000331 -0.000018 0.000047 0.000051 13 H 0.533484 -0.015983 -0.002539 0.000051 -0.000134 0.000693 14 H -0.015983 0.525935 0.001608 -0.000035 0.000031 -0.000182 15 C -0.002539 0.001608 4.826619 0.371988 0.404050 0.410811 16 H 0.000051 -0.000035 0.371988 0.498051 -0.010266 -0.010166 17 H -0.000134 0.000031 0.404050 -0.010266 0.525417 -0.016628 18 H 0.000693 -0.000182 0.410811 -0.010166 -0.016628 0.520561 19 O 0.000001 -0.000007 -0.019087 0.018337 -0.000238 0.000807 20 H 0.000000 0.000000 0.001015 -0.001087 0.000000 -0.000038 21 H -0.000000 -0.000000 0.001802 -0.001218 -0.000032 -0.000038 22 O 0.000382 0.003172 -0.046418 -0.000776 -0.005102 0.002940 23 H -0.000007 -0.000401 -0.010576 0.000565 0.005823 0.000527 19 20 21 22 23 1 C -0.007432 0.001360 -0.000198 -0.071413 0.011737 2 C 0.022424 -0.002328 -0.002271 0.421399 -0.033248 3 C -0.009388 0.000358 0.000648 0.002310 -0.000611 4 H 0.000138 -0.000026 -0.000020 -0.000167 0.000032 5 H 0.009139 -0.000683 -0.000393 0.000228 -0.000017 6 H 0.000202 0.000006 -0.000015 -0.000092 -0.000010 7 C -0.014679 -0.000685 -0.000568 0.001332 -0.000613 8 H -0.000098 -0.000006 0.000031 0.006149 -0.000195 9 H 0.021769 0.000431 0.000520 -0.000004 -0.000197 10 H 0.000456 0.000009 0.000008 0.000129 0.000007 11 C -0.000297 0.000005 0.000013 -0.005069 -0.000184 12 H -0.000001 -0.000001 -0.000001 -0.000012 0.000056 13 H 0.000001 0.000000 -0.000000 0.000382 -0.000007 14 H -0.000007 0.000000 -0.000000 0.003172 -0.000401 15 C -0.019087 0.001015 0.001802 -0.046418 -0.010576 16 H 0.018337 -0.001087 -0.001218 -0.000776 0.000565 17 H -0.000238 0.000000 -0.000032 -0.005102 0.005823 18 H 0.000807 -0.000038 -0.000038 0.002940 0.000527 19 O 7.776471 0.313787 0.312788 -0.006412 0.000435 20 H 0.313787 0.471003 -0.012810 0.000390 -0.000000 21 H 0.312788 -0.012810 0.465290 0.001612 -0.000190 22 O -0.006412 0.000390 0.001612 7.502905 0.322404 23 H 0.000435 -0.000000 -0.000190 0.322404 0.435441 Mulliken charges: 1 1 C 0.216301 2 C 0.306157 3 C -0.295342 4 H 0.103671 5 H 0.112291 6 H 0.101281 7 C -0.288767 8 H 0.104224 9 H 0.097150 10 H 0.101328 11 C -0.302277 12 H 0.112736 13 H 0.119921 14 H 0.123418 15 C -0.199749 16 H 0.155348 17 H 0.117357 18 H 0.130391 19 O -0.419115 20 H 0.229300 21 H 0.235040 22 O -0.129888 23 H 0.269224 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216301 2 C 0.306157 3 C 0.021901 7 C 0.013935 11 C 0.053798 15 C 0.203347 19 O 0.045224 22 O 0.139336 Electronic spatial extent (au): = 1123.7421 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4942 Y= -4.2197 Z= -0.8826 Tot= 4.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8876 YY= -34.1597 ZZ= -43.4090 XY= -0.1963 XZ= 2.6167 YZ= 3.7719 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5978 YY= 3.3258 ZZ= -5.9236 XY= -0.1963 XZ= 2.6167 YZ= 3.7719 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4436 YYY= -19.1894 ZZZ= 12.4471 XYY= 3.1174 XXY= 8.4917 XXZ= -1.4306 XZZ= -5.1449 YZZ= -7.4408 YYZ= -5.3950 XYZ= -5.5780 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -388.2594 YYYY= -394.1220 ZZZZ= -326.3939 XXXY= -61.3915 XXXZ= 16.8283 YYYX= -47.2377 YYYZ= 40.0257 ZZZX= 3.6865 ZZZY= 17.8888 XXYY= -179.4743 XXZZ= -127.4583 YYZZ= -113.7360 XXYZ= 14.9695 YYXZ= 6.0674 ZZXY= -12.9921 N-N= 4.348167761074D+02 E-N=-1.762536335389D+03 KE= 3.861025455690D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.439 4.919 114.691 1.290 3.124 116.226 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32110. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001494 -0.000008695 0.000006755 2 6 0.000001437 -0.000008833 -0.000013237 3 6 -0.000018977 -0.000019629 0.000004978 4 1 0.000017428 -0.000038533 0.000038560 5 1 -0.000017898 0.000014738 -0.000035423 6 1 -0.000066095 -0.000056408 -0.000003374 7 6 0.000004445 0.000001820 -0.000013129 8 1 0.000079841 0.000050504 0.000020123 9 1 0.000029314 -0.000072741 -0.000061233 10 1 -0.000062974 -0.000005230 0.000046655 11 6 0.000100054 0.000025581 0.000034239 12 1 -0.000052784 -0.000053107 -0.000201413 13 1 -0.000043634 0.000251647 0.000074385 14 1 0.000013188 -0.000134384 0.000194361 15 6 -0.000042958 -0.000049218 0.000049890 16 1 0.000172577 0.000135554 0.000087648 17 1 -0.000213786 0.000050472 -0.000011017 18 1 0.000082898 -0.000149455 -0.000181793 19 8 -0.000038281 0.000031906 -0.000036749 20 1 0.000045444 -0.000098227 0.000039105 21 1 -0.000007436 0.000113405 0.000018472 22 8 0.000014586 0.000008214 -0.000023431 23 1 0.000002116 0.000010618 -0.000034374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251647 RMS 0.000078928 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 56 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09964 NET REACTION COORDINATE UP TO THIS POINT = 5.59395 # OF POINTS ALONG THE PATH = 56 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479087 0.541757 -0.099542 2 6 0 0.132423 -0.896681 -0.238138 3 6 0 0.030814 1.109886 1.253506 4 1 0 0.320845 2.158090 1.293999 5 1 0 -1.049439 1.048343 1.364337 6 1 0 0.500961 0.604526 2.094470 7 6 0 -0.076887 1.382734 -1.254558 8 1 0 0.259374 1.018027 -2.222094 9 1 0 -1.165050 1.379826 -1.236331 10 1 0 0.271549 2.406901 -1.135899 11 6 0 2.041893 0.531025 -0.165017 12 1 0 2.370491 1.556321 -0.001877 13 1 0 2.482337 -0.096546 0.607870 14 1 0 2.391224 0.198824 -1.140577 15 6 0 0.070538 -1.830373 0.893781 16 1 0 -0.936772 -1.730398 1.310984 17 1 0 0.218803 -2.862915 0.584614 18 1 0 0.776728 -1.556218 1.672350 19 8 0 -2.642596 -0.623781 -0.088337 20 1 0 -3.226761 -0.022216 0.384234 21 1 0 -3.036984 -0.713236 -0.961981 22 8 0 -0.036243 -1.321439 -1.430630 23 1 0 -0.176334 -2.282457 -1.485164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486099 0.000000 3 C 1.534424 2.502326 0.000000 4 H 2.139983 3.422656 1.088343 0.000000 5 H 2.176226 2.783495 1.087666 1.764699 0.000000 6 H 2.195018 2.798303 1.087955 1.756917 1.770256 7 C 1.533105 2.504526 2.525160 2.693420 2.813589 8 H 2.186398 2.760128 3.484318 3.696814 3.817905 9 H 2.167448 2.803981 2.775292 3.035811 2.624256 10 H 2.143798 3.426220 2.729370 2.443101 3.137175 11 C 1.564214 2.385323 2.528187 2.781740 3.487531 12 H 2.148555 3.328962 2.692468 2.498494 3.717594 13 H 2.218304 2.622602 2.807542 3.197844 3.788991 14 H 2.204002 2.667716 3.483275 3.748647 4.339866 15 C 2.603959 1.468622 2.962449 4.016301 3.124544 16 H 3.026041 2.058650 3.001122 4.086836 2.781535 17 H 3.482472 2.133181 4.033101 5.071896 4.185014 18 H 2.762189 2.121339 2.799987 3.761258 3.195855 19 O 3.332192 2.792426 3.457349 4.293209 2.728444 20 H 3.779605 3.526493 3.556555 4.262266 2.616759 21 H 3.831653 3.256185 4.200422 4.960744 3.530617 22 O 2.347096 1.277068 3.622212 4.433761 3.801877 23 H 3.213364 1.889651 4.364770 5.262071 4.469474 6 7 8 9 10 6 H 0.000000 7 C 3.486474 0.000000 8 H 4.343049 1.087294 0.000000 9 H 3.804066 1.088319 1.769635 0.000000 10 H 3.706274 1.088303 1.763218 1.768837 0.000000 11 C 2.735901 2.530165 2.765160 3.486066 2.756018 12 H 2.965759 2.754814 3.110617 3.749010 2.532795 13 H 2.574361 3.493785 3.767298 4.345593 3.767699 14 H 3.768715 2.739745 2.526966 3.748468 3.060825 15 C 2.748755 3.867965 4.225840 4.045915 4.702605 16 H 2.851806 4.124681 4.633276 4.026712 4.956260 17 H 3.792416 4.636326 4.789673 4.819931 5.543817 18 H 2.218793 4.234723 4.696923 4.566319 4.883418 19 O 4.019370 3.459630 3.958520 2.741437 4.332973 20 H 4.148931 3.818538 4.475286 2.973652 4.522121 21 H 4.857514 3.638800 3.930793 2.821403 4.551032 22 O 4.052685 2.710203 2.487349 2.934073 3.752614 23 H 4.648352 3.673785 3.409707 3.801551 4.723628 11 12 13 14 15 11 C 0.000000 12 H 1.088955 0.000000 13 H 1.088665 1.765296 0.000000 14 H 1.088167 1.771967 1.775559 0.000000 15 C 3.253228 4.190667 2.984071 3.693486 0.000000 16 H 4.020579 4.843977 3.854108 4.561535 1.094864 17 H 3.924849 4.950089 3.574483 4.131579 1.087984 18 H 3.055019 3.876985 2.484525 3.687726 1.086294 19 O 4.825338 5.467299 5.198809 5.207997 3.127541 20 H 5.326018 5.828387 5.713960 5.825433 3.794898 21 H 5.289454 5.942515 5.771278 5.507195 3.787947 22 O 3.058112 4.014375 3.463970 2.878876 2.381869 23 H 3.818246 4.839698 4.028341 3.587179 2.434071 16 17 18 19 20 16 H 0.000000 17 H 1.773573 0.000000 18 H 1.759831 1.789387 0.000000 19 O 2.468305 3.695157 3.957427 0.000000 20 H 3.003464 4.470082 4.476642 0.962524 0.000000 21 H 3.257587 4.196811 4.711127 0.962704 1.525064 22 O 2.914557 2.549981 3.216290 3.013561 3.893728 23 H 2.949826 2.185645 3.377224 3.284018 4.231837 21 22 23 21 H 0.000000 22 O 3.097416 0.000000 23 H 3.304465 0.972705 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1080427 1.5013921 1.3727657 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.8692479409 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8347887900 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.42D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000123 -0.000375 -0.000816 Rot= 1.000000 -0.000234 0.000294 0.000032 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7170348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1518. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 1517 738. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1518. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1364 436. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -388.149807724 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.29181892D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26531 -19.14983 -10.36173 -10.23830 -10.21920 Alpha occ. eigenvalues -- -10.19738 -10.18523 -10.18101 -1.18790 -1.03479 Alpha occ. eigenvalues -- -0.88312 -0.80549 -0.73450 -0.71997 -0.70668 Alpha occ. eigenvalues -- -0.62229 -0.56626 -0.55374 -0.52774 -0.52554 Alpha occ. eigenvalues -- -0.47402 -0.46362 -0.45188 -0.44100 -0.43969 Alpha occ. eigenvalues -- -0.41671 -0.41397 -0.40689 -0.39418 -0.38373 Alpha occ. eigenvalues -- -0.36759 -0.36557 -0.34000 Alpha virt. eigenvalues -- -0.11422 -0.00648 0.02265 0.03718 0.05756 Alpha virt. eigenvalues -- 0.06721 0.07738 0.07885 0.08616 0.09648 Alpha virt. eigenvalues -- 0.09967 0.11066 0.12128 0.13489 0.13663 Alpha virt. eigenvalues -- 0.14383 0.15055 0.15490 0.16089 0.16840 Alpha virt. eigenvalues -- 0.17061 0.19324 0.20339 0.21876 0.23581 Alpha virt. eigenvalues -- 0.24589 0.25035 0.26539 0.27737 0.29030 Alpha virt. eigenvalues -- 0.30108 0.30936 0.32499 0.33165 0.35529 Alpha virt. eigenvalues -- 0.36691 0.37631 0.38234 0.38507 0.38939 Alpha virt. eigenvalues -- 0.39345 0.39531 0.40580 0.42275 0.43006 Alpha virt. eigenvalues -- 0.43345 0.44144 0.44433 0.44799 0.45355 Alpha virt. eigenvalues -- 0.46114 0.46688 0.48060 0.48590 0.49192 Alpha virt. eigenvalues -- 0.50056 0.50957 0.52060 0.53717 0.54411 Alpha virt. eigenvalues -- 0.56824 0.58343 0.59270 0.60799 0.61644 Alpha virt. eigenvalues -- 0.63087 0.65466 0.66452 0.67076 0.69913 Alpha virt. eigenvalues -- 0.71302 0.73337 0.75128 0.75802 0.77781 Alpha virt. eigenvalues -- 0.78595 0.80855 0.81538 0.84010 0.84337 Alpha virt. eigenvalues -- 0.85123 0.88508 0.90002 0.90696 0.92250 Alpha virt. eigenvalues -- 0.92549 0.93739 0.94143 0.94925 0.95718 Alpha virt. eigenvalues -- 0.96396 0.96858 0.99054 1.00036 1.01687 Alpha virt. eigenvalues -- 1.02150 1.04379 1.05854 1.07037 1.08379 Alpha virt. eigenvalues -- 1.09139 1.10651 1.11344 1.13139 1.14093 Alpha virt. eigenvalues -- 1.14973 1.17286 1.17786 1.18837 1.19671 Alpha virt. eigenvalues -- 1.22401 1.23323 1.25381 1.27002 1.27943 Alpha virt. eigenvalues -- 1.28517 1.29126 1.30776 1.30974 1.32707 Alpha virt. eigenvalues -- 1.34628 1.35883 1.37146 1.39058 1.40620 Alpha virt. eigenvalues -- 1.41384 1.43332 1.44721 1.45532 1.47859 Alpha virt. eigenvalues -- 1.48801 1.49493 1.49940 1.50747 1.52116 Alpha virt. eigenvalues -- 1.53577 1.54006 1.56112 1.56727 1.58033 Alpha virt. eigenvalues -- 1.58382 1.59321 1.60014 1.62031 1.64260 Alpha virt. eigenvalues -- 1.69544 1.70023 1.70715 1.74983 1.75259 Alpha virt. eigenvalues -- 1.77792 1.79903 1.82459 1.85853 1.87175 Alpha virt. eigenvalues -- 1.88383 1.90107 1.92680 1.94819 1.96793 Alpha virt. eigenvalues -- 1.98318 1.99845 2.01527 2.04395 2.05981 Alpha virt. eigenvalues -- 2.10415 2.11773 2.13539 2.15344 2.19354 Alpha virt. eigenvalues -- 2.20632 2.23293 2.25988 2.32118 2.35963 Alpha virt. eigenvalues -- 2.37625 2.41292 2.44475 2.47492 2.47860 Alpha virt. eigenvalues -- 2.49384 2.51288 2.52549 2.54598 2.56799 Alpha virt. eigenvalues -- 2.57313 2.60972 2.61380 2.63862 2.65230 Alpha virt. eigenvalues -- 2.67033 2.69631 2.70251 2.72365 2.74669 Alpha virt. eigenvalues -- 2.75612 2.76421 2.78136 2.79488 2.79926 Alpha virt. eigenvalues -- 2.81726 2.83658 2.84651 2.84958 2.86613 Alpha virt. eigenvalues -- 2.87132 2.88312 2.91054 2.91433 2.94631 Alpha virt. eigenvalues -- 2.95439 2.96036 2.98479 2.99633 3.00766 Alpha virt. eigenvalues -- 3.01609 3.02336 3.03567 3.05149 3.06219 Alpha virt. eigenvalues -- 3.07138 3.10152 3.10642 3.12738 3.14079 Alpha virt. eigenvalues -- 3.15359 3.16468 3.18677 3.19970 3.21050 Alpha virt. eigenvalues -- 3.21605 3.22493 3.25187 3.25442 3.26750 Alpha virt. eigenvalues -- 3.27373 3.27418 3.29279 3.29888 3.31225 Alpha virt. eigenvalues -- 3.31792 3.33557 3.34155 3.35406 3.36397 Alpha virt. eigenvalues -- 3.37052 3.37565 3.39546 3.40491 3.42393 Alpha virt. eigenvalues -- 3.43618 3.44717 3.46300 3.47265 3.48634 Alpha virt. eigenvalues -- 3.50197 3.51794 3.53628 3.54708 3.55577 Alpha virt. eigenvalues -- 3.56362 3.56508 3.58221 3.60769 3.61615 Alpha virt. eigenvalues -- 3.62704 3.63035 3.65792 3.67382 3.68418 Alpha virt. eigenvalues -- 3.69157 3.69884 3.71308 3.72999 3.74720 Alpha virt. eigenvalues -- 3.75358 3.76282 3.77906 3.79450 3.82105 Alpha virt. eigenvalues -- 3.82477 3.85338 3.87310 3.89418 3.91430 Alpha virt. eigenvalues -- 3.91979 3.93597 3.94939 3.96391 3.96861 Alpha virt. eigenvalues -- 3.98712 3.99175 4.02048 4.03609 4.04461 Alpha virt. eigenvalues -- 4.05029 4.06831 4.08404 4.08627 4.09416 Alpha virt. eigenvalues -- 4.09799 4.11639 4.12320 4.12668 4.13252 Alpha virt. eigenvalues -- 4.14124 4.14848 4.15383 4.17071 4.17993 Alpha virt. eigenvalues -- 4.18271 4.19288 4.19573 4.21229 4.22557 Alpha virt. eigenvalues -- 4.24281 4.27196 4.27537 4.29799 4.31125 Alpha virt. eigenvalues -- 4.32278 4.36501 4.37232 4.38438 4.41502 Alpha virt. eigenvalues -- 4.44689 4.47593 4.48556 4.49273 4.51329 Alpha virt. eigenvalues -- 4.56777 4.57681 4.59673 4.59755 4.61376 Alpha virt. eigenvalues -- 4.63476 4.64949 4.65738 4.66215 4.67637 Alpha virt. eigenvalues -- 4.68394 4.71011 4.72132 4.73267 4.75173 Alpha virt. eigenvalues -- 4.75798 4.78460 4.78754 4.80326 4.81798 Alpha virt. eigenvalues -- 4.83127 4.85037 4.87219 4.94158 4.97261 Alpha virt. eigenvalues -- 5.04096 5.06528 5.09683 5.12825 5.15140 Alpha virt. eigenvalues -- 5.17043 5.18593 5.19753 5.21601 5.21704 Alpha virt. eigenvalues -- 5.22940 5.24794 5.25385 5.27743 5.30766 Alpha virt. eigenvalues -- 5.31818 5.33207 5.35124 5.35789 5.37991 Alpha virt. eigenvalues -- 5.38769 5.40143 5.42331 5.44349 5.45117 Alpha virt. eigenvalues -- 5.48114 5.52865 5.53224 5.54174 5.56843 Alpha virt. eigenvalues -- 5.58460 5.61108 5.63145 5.65357 5.66906 Alpha virt. eigenvalues -- 5.68815 5.70592 5.70861 5.74683 5.75054 Alpha virt. eigenvalues -- 5.91278 5.99472 6.10173 6.11978 6.37816 Alpha virt. eigenvalues -- 6.40124 6.41642 6.52568 6.53620 6.55095 Alpha virt. eigenvalues -- 6.61849 6.71153 6.73723 6.76880 6.82027 Alpha virt. eigenvalues -- 6.87325 7.02065 7.36050 7.37501 7.39059 Alpha virt. eigenvalues -- 7.44800 7.65919 22.85002 23.09962 23.59474 Alpha virt. eigenvalues -- 23.62300 23.66436 23.83178 43.72130 44.08111 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963122 0.270102 0.309442 -0.035661 -0.046712 -0.009679 2 C 0.270102 4.882882 -0.024257 0.009588 0.000565 -0.018346 3 C 0.309442 -0.024257 4.911941 0.411621 0.420899 0.402498 4 H -0.035661 0.009588 0.411621 0.559577 -0.018284 -0.020132 5 H -0.046712 0.000565 0.420899 -0.018284 0.541227 -0.019525 6 H -0.009679 -0.018346 0.402498 -0.020132 -0.019525 0.560782 7 C 0.317872 -0.049847 -0.053016 -0.010228 -0.005808 0.008465 8 H -0.005539 -0.022858 0.008384 0.000066 -0.000135 -0.000379 9 H -0.041216 -0.005143 -0.007237 -0.000162 0.003267 -0.000008 10 H -0.042908 0.012841 -0.008944 0.003148 0.000356 0.000120 11 C 0.288525 0.001763 -0.042980 -0.006757 0.007060 -0.008895 12 H -0.038974 0.007261 -0.007792 0.003381 0.000027 -0.000250 13 H -0.021426 -0.004267 -0.009042 0.000053 -0.000149 0.003153 14 H -0.027516 -0.006177 0.008496 -0.000104 -0.000352 -0.000078 15 C -0.041403 0.317300 -0.010656 -0.000058 -0.002772 0.003500 16 H -0.007086 -0.014948 0.001079 0.000122 -0.000484 -0.001705 17 H 0.006682 -0.025848 0.000362 0.000007 -0.000079 0.000229 18 H 0.012223 -0.041992 -0.008163 0.000176 0.000224 -0.001155 19 O -0.007392 0.021919 -0.009425 0.000142 0.009226 0.000196 20 H 0.001386 -0.002296 0.000370 -0.000026 -0.000668 0.000006 21 H -0.000144 -0.002260 0.000649 -0.000020 -0.000390 -0.000015 22 O -0.071629 0.421213 0.002317 -0.000168 0.000230 -0.000092 23 H 0.011800 -0.033070 -0.000613 0.000031 -0.000017 -0.000009 7 8 9 10 11 12 1 C 0.317872 -0.005539 -0.041216 -0.042908 0.288525 -0.038974 2 C -0.049847 -0.022858 -0.005143 0.012841 0.001763 0.007261 3 C -0.053016 0.008384 -0.007237 -0.008944 -0.042980 -0.007792 4 H -0.010228 0.000066 -0.000162 0.003148 -0.006757 0.003381 5 H -0.005808 -0.000135 0.003267 0.000356 0.007060 0.000027 6 H 0.008465 -0.000379 -0.000008 0.000120 -0.008895 -0.000250 7 C 4.927578 0.401308 0.404090 0.415856 -0.047215 -0.008295 8 H 0.401308 0.553195 -0.019520 -0.019242 -0.008020 -0.000035 9 H 0.404090 -0.019520 0.554336 -0.016761 0.006663 -0.000073 10 H 0.415856 -0.019242 -0.016761 0.559186 -0.007998 0.002676 11 C -0.047215 -0.008020 0.006663 -0.007998 4.904137 0.412746 12 H -0.008295 -0.000035 -0.000073 0.002676 0.412746 0.552675 13 H 0.008723 -0.000075 -0.000342 0.000043 0.405852 -0.018250 14 H -0.008434 0.003842 -0.000123 -0.000152 0.410462 -0.017499 15 C 0.002397 -0.001023 0.002839 -0.000019 -0.007325 -0.000314 16 H 0.000223 -0.000014 -0.000362 -0.000032 0.001761 -0.000019 17 H -0.000485 0.000001 -0.000013 0.000017 -0.000888 0.000046 18 H 0.000696 -0.000016 -0.000115 -0.000044 -0.001408 0.000050 19 O -0.014967 -0.000071 0.021899 0.000451 -0.000298 -0.000001 20 H -0.000676 -0.000006 0.000415 0.000009 0.000004 -0.000001 21 H -0.000577 0.000031 0.000521 0.000008 0.000014 -0.000001 22 O 0.001615 0.006047 -0.000020 0.000130 -0.005218 -0.000016 23 H -0.000642 -0.000190 -0.000197 0.000007 -0.000175 0.000056 13 14 15 16 17 18 1 C -0.021426 -0.027516 -0.041403 -0.007086 0.006682 0.012223 2 C -0.004267 -0.006177 0.317300 -0.014948 -0.025848 -0.041992 3 C -0.009042 0.008496 -0.010656 0.001079 0.000362 -0.008163 4 H 0.000053 -0.000104 -0.000058 0.000122 0.000007 0.000176 5 H -0.000149 -0.000352 -0.002772 -0.000484 -0.000079 0.000224 6 H 0.003153 -0.000078 0.003500 -0.001705 0.000229 -0.001155 7 C 0.008723 -0.008434 0.002397 0.000223 -0.000485 0.000696 8 H -0.000075 0.003842 -0.001023 -0.000014 0.000001 -0.000016 9 H -0.000342 -0.000123 0.002839 -0.000362 -0.000013 -0.000115 10 H 0.000043 -0.000152 -0.000019 -0.000032 0.000017 -0.000044 11 C 0.405852 0.410462 -0.007325 0.001761 -0.000888 -0.001408 12 H -0.018250 -0.017499 -0.000314 -0.000019 0.000046 0.000050 13 H 0.533615 -0.015947 -0.002597 0.000053 -0.000118 0.000714 14 H -0.015947 0.525902 0.001664 -0.000036 0.000026 -0.000191 15 C -0.002597 0.001664 4.822301 0.373248 0.403884 0.410424 16 H 0.000053 -0.000036 0.373248 0.498619 -0.010348 -0.010283 17 H -0.000118 0.000026 0.403884 -0.010348 0.526387 -0.016574 18 H 0.000714 -0.000191 0.410424 -0.010283 -0.016574 0.519954 19 O 0.000001 -0.000007 -0.018012 0.017653 -0.000303 0.000829 20 H 0.000000 0.000000 0.000914 -0.001054 0.000003 -0.000039 21 H -0.000000 -0.000000 0.001735 -0.001172 -0.000030 -0.000038 22 O 0.000387 0.003207 -0.046445 -0.000639 -0.005206 0.002912 23 H -0.000006 -0.000411 -0.010760 0.000563 0.005892 0.000527 19 20 21 22 23 1 C -0.007392 0.001386 -0.000144 -0.071629 0.011800 2 C 0.021919 -0.002296 -0.002260 0.421213 -0.033070 3 C -0.009425 0.000370 0.000649 0.002317 -0.000613 4 H 0.000142 -0.000026 -0.000020 -0.000168 0.000031 5 H 0.009226 -0.000668 -0.000390 0.000230 -0.000017 6 H 0.000196 0.000006 -0.000015 -0.000092 -0.000009 7 C -0.014967 -0.000676 -0.000577 0.001615 -0.000642 8 H -0.000071 -0.000006 0.000031 0.006047 -0.000190 9 H 0.021899 0.000415 0.000521 -0.000020 -0.000197 10 H 0.000451 0.000009 0.000008 0.000130 0.000007 11 C -0.000298 0.000004 0.000014 -0.005218 -0.000175 12 H -0.000001 -0.000001 -0.000001 -0.000016 0.000056 13 H 0.000001 0.000000 -0.000000 0.000387 -0.000006 14 H -0.000007 0.000000 -0.000000 0.003207 -0.000411 15 C -0.018012 0.000914 0.001735 -0.046445 -0.010760 16 H 0.017653 -0.001054 -0.001172 -0.000639 0.000563 17 H -0.000303 0.000003 -0.000030 -0.005206 0.005892 18 H 0.000829 -0.000039 -0.000038 0.002912 0.000527 19 O 7.776807 0.313743 0.312859 -0.006383 0.000452 20 H 0.313743 0.471071 -0.012884 0.000392 -0.000001 21 H 0.312859 -0.012884 0.465278 0.001593 -0.000191 22 O -0.006383 0.000392 0.001593 7.502703 0.322376 23 H 0.000452 -0.000001 -0.000191 0.322376 0.435364 Mulliken charges: 1 1 C 0.216130 2 C 0.305874 3 C -0.295933 4 H 0.103687 5 H 0.112295 6 H 0.101319 7 C -0.288632 8 H 0.104248 9 H 0.097262 10 H 0.101253 11 C -0.301812 12 H 0.112602 13 H 0.119627 14 H 0.123428 15 C -0.198821 16 H 0.154861 17 H 0.116357 18 H 0.131291 19 O -0.419316 20 H 0.229337 21 H 0.235034 22 O -0.129307 23 H 0.269215 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216130 2 C 0.305874 3 C 0.021368 7 C 0.014131 11 C 0.053845 15 C 0.203688 19 O 0.045055 22 O 0.139908 Electronic spatial extent (au): = 1123.5866 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4979 Y= -4.2160 Z= -0.8703 Tot= 4.5581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8772 YY= -34.2070 ZZ= -43.3674 XY= -0.2133 XZ= 2.5758 YZ= 3.7510 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6067 YY= 3.2769 ZZ= -5.8835 XY= -0.2133 XZ= 2.5758 YZ= 3.7510 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5234 YYY= -19.0754 ZZZ= 12.5103 XYY= 3.1961 XXY= 8.5302 XXZ= -1.2655 XZZ= -5.2472 YZZ= -7.4969 YYZ= -5.3856 XYZ= -5.5135 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.9203 YYYY= -393.9836 ZZZZ= -326.5241 XXXY= -61.4925 XXXZ= 16.3911 YYYX= -47.2091 YYYZ= 39.9676 ZZZX= 3.6252 ZZZY= 17.8565 XXYY= -179.8486 XXZZ= -127.1126 YYZZ= -113.6493 XXYZ= 14.6543 YYXZ= 5.9283 ZZXY= -13.0743 N-N= 4.348347887900D+02 E-N=-1.762572306878D+03 KE= 3.861009661009D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.409 4.895 114.611 1.295 3.120 116.339 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15627 LenP2D= 32113. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001694 -0.000008003 0.000008544 2 6 -0.000006020 -0.000006111 -0.000001912 3 6 -0.000021697 -0.000009176 0.000011394 4 1 0.000015086 -0.000042980 0.000034038 5 1 -0.000008145 0.000027591 -0.000038258 6 1 -0.000077995 -0.000036222 -0.000014575 7 6 -0.000003074 0.000013355 -0.000028248 8 1 0.000061254 0.000052835 0.000037724 9 1 0.000053056 -0.000055605 -0.000058270 10 1 -0.000057809 -0.000026659 0.000032230 11 6 0.000156979 0.000026420 0.000035290 12 1 -0.000058267 -0.000147391 -0.000158462 13 1 -0.000075194 0.000246349 -0.000030012 14 1 -0.000009242 -0.000066012 0.000240530 15 6 -0.000082388 -0.000087608 0.000161371 16 1 0.000322351 0.000091870 0.000023411 17 1 -0.000196983 0.000166514 0.000040069 18 1 -0.000020438 -0.000181652 -0.000260842 19 8 -0.000098323 0.000063475 -0.000047884 20 1 0.000084380 -0.000147821 -0.000017629 21 1 0.000023004 0.000111135 0.000074607 22 8 0.000008331 0.000005224 -0.000021694 23 1 -0.000007174 0.000010473 -0.000021422 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322351 RMS 0.000095677 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 57 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 5.69378 # OF POINTS ALONG THE PATH = 57 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479164 0.541266 -0.099415 2 6 0 0.132014 -0.897065 -0.239358 3 6 0 0.028489 1.108502 1.253194 4 1 0 0.323599 2.155133 1.297616 5 1 0 -1.052521 1.051996 1.359391 6 1 0 0.492601 0.598495 2.094739 7 6 0 -0.075361 1.382321 -1.255136 8 1 0 0.268190 1.022116 -2.221832 9 1 0 -1.163562 1.373459 -1.242834 10 1 0 0.266800 2.408027 -1.131703 11 6 0 2.041928 0.531940 -0.162404 12 1 0 2.368503 1.560035 -0.014192 13 1 0 2.481481 -0.083390 0.620528 14 1 0 2.394129 0.186241 -1.132163 15 6 0 0.070229 -1.831144 0.892222 16 1 0 -0.928820 -1.716270 1.324805 17 1 0 0.199475 -2.865509 0.580863 18 1 0 0.791839 -1.567577 1.660748 19 8 0 -2.641311 -0.624154 -0.091134 20 1 0 -3.225468 -0.030224 0.391089 21 1 0 -3.037591 -0.702275 -0.965044 22 8 0 -0.036279 -1.320565 -1.432247 23 1 0 -0.177526 -2.281357 -1.487733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486235 0.000000 3 C 1.534411 2.502145 0.000000 4 H 2.140202 3.422705 1.088348 0.000000 5 H 2.176009 2.785312 1.087682 1.764775 0.000000 6 H 2.194941 2.795485 1.087982 1.757011 1.770255 7 C 1.533155 2.504079 2.525368 2.696841 2.810641 8 H 2.186409 2.762608 3.484355 3.697745 3.817110 9 H 2.167602 2.800136 2.778730 3.045742 2.624355 10 H 2.143716 3.426089 2.726407 2.443108 3.128095 11 C 1.564061 2.386578 2.527900 2.778321 3.487396 12 H 2.148199 3.330154 2.699225 2.501322 3.721321 13 H 2.217609 2.630869 2.799651 3.182121 3.784731 14 H 2.204474 2.662296 3.483784 3.750661 4.340134 15 C 2.603632 1.468603 2.962020 4.014841 3.129107 16 H 3.017828 2.059872 2.983438 4.069036 2.771244 17 H 3.485271 2.133561 4.034108 5.073065 4.185744 18 H 2.764625 2.120226 2.812508 3.769573 3.217863 19 O 3.331010 2.790659 3.455017 4.294619 2.727225 20 H 3.780408 3.524423 3.553612 4.265378 2.613524 21 H 3.829265 3.257447 4.195276 4.958025 3.524340 22 O 2.347027 1.276972 3.621623 4.434201 3.801978 23 H 3.213389 1.889582 4.364204 5.262295 4.470232 6 7 8 9 10 6 H 0.000000 7 C 3.486923 0.000000 8 H 4.343110 1.087325 0.000000 9 H 3.805632 1.088306 1.769687 0.000000 10 H 3.706120 1.088294 1.763274 1.768790 0.000000 11 C 2.738528 2.529847 2.761823 3.485778 2.758682 12 H 2.981804 2.746634 3.094245 3.744309 2.526871 13 H 2.567861 3.493404 3.768264 4.345212 3.765938 14 H 3.768111 2.746655 2.530945 3.752186 3.076015 15 C 2.743646 3.867648 4.228193 4.043536 4.701648 16 H 2.823362 4.121378 4.637912 4.024214 4.947097 17 H 3.791711 4.635784 4.793062 4.811714 5.545052 18 H 2.229296 4.237489 4.696290 4.572097 4.886602 19 O 4.011772 3.459037 3.964249 2.738724 4.328280 20 H 4.137843 3.824724 4.487808 2.981859 4.523262 21 H 4.849385 3.633800 3.934619 2.810307 4.541008 22 O 4.049955 2.708965 2.490843 2.926501 3.752944 23 H 4.645076 3.672476 3.413283 3.793405 4.723824 11 12 13 14 15 11 C 0.000000 12 H 1.088851 0.000000 13 H 1.088495 1.765356 0.000000 14 H 1.088112 1.771392 1.775460 0.000000 15 C 3.253306 4.195682 2.990418 3.683543 0.000000 16 H 4.011432 4.837296 3.846097 4.549531 1.094725 17 H 3.935701 4.964294 3.598515 4.130877 1.087916 18 H 3.048701 3.882428 2.477854 3.666547 1.086656 19 O 4.824350 5.465787 5.200181 5.205395 3.126701 20 H 5.326147 5.829724 5.711807 5.826407 3.788939 21 H 5.288576 5.937004 5.775571 5.506449 3.792404 22 O 3.059938 4.011448 3.476147 2.875308 2.382266 23 H 3.820618 4.838377 4.043037 3.581743 2.434803 16 17 18 19 20 16 H 0.000000 17 H 1.774050 0.000000 18 H 1.759442 1.789323 0.000000 19 O 2.475929 3.680396 3.968079 0.000000 20 H 2.998194 4.450291 4.484890 0.962565 0.000000 21 H 3.273914 4.189034 4.723142 0.962735 1.525138 22 O 2.924816 2.548537 3.211450 3.011604 3.893643 23 H 2.965492 2.182305 3.370770 3.281318 4.229364 21 22 23 21 H 0.000000 22 O 3.099748 0.000000 23 H 3.308576 0.972703 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1086363 1.5015744 1.3734457 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9024436694 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.8679775069 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32114. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.46D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000093 -0.000364 -0.000800 Rot= 1.000000 -0.000198 0.000322 0.000031 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7161075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1545. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1538 1205. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1545. Iteration 1 A^-1*A deviation from orthogonality is 1.22D-15 for 1484 697. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149850539 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28842109D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26538 -19.14983 -10.36176 -10.23827 -10.21932 Alpha occ. eigenvalues -- -10.19729 -10.18522 -10.18102 -1.18796 -1.03477 Alpha occ. eigenvalues -- -0.88313 -0.80552 -0.73454 -0.71995 -0.70668 Alpha occ. eigenvalues -- -0.62228 -0.56633 -0.55372 -0.52775 -0.52555 Alpha occ. eigenvalues -- -0.47403 -0.46360 -0.45203 -0.44101 -0.43962 Alpha occ. eigenvalues -- -0.41677 -0.41397 -0.40686 -0.39420 -0.38371 Alpha occ. eigenvalues -- -0.36760 -0.36560 -0.33997 Alpha virt. eigenvalues -- -0.11425 -0.00649 0.02263 0.03713 0.05747 Alpha virt. eigenvalues -- 0.06703 0.07736 0.07908 0.08619 0.09587 Alpha virt. eigenvalues -- 0.09999 0.11044 0.12151 0.13571 0.13652 Alpha virt. eigenvalues -- 0.14407 0.15076 0.15467 0.16129 0.16801 Alpha virt. eigenvalues -- 0.16975 0.19386 0.20345 0.21877 0.23574 Alpha virt. eigenvalues -- 0.24572 0.25023 0.26587 0.27756 0.29008 Alpha virt. eigenvalues -- 0.30071 0.30954 0.32490 0.33192 0.35456 Alpha virt. eigenvalues -- 0.36628 0.37680 0.38253 0.38552 0.38937 Alpha virt. eigenvalues -- 0.39330 0.39519 0.40652 0.42285 0.42989 Alpha virt. eigenvalues -- 0.43377 0.44125 0.44465 0.44788 0.45291 Alpha virt. eigenvalues -- 0.46154 0.46700 0.48076 0.48536 0.49176 Alpha virt. eigenvalues -- 0.50060 0.50931 0.52015 0.53689 0.54389 Alpha virt. eigenvalues -- 0.56844 0.58305 0.59397 0.60986 0.61634 Alpha virt. eigenvalues -- 0.63312 0.65211 0.66575 0.66983 0.69770 Alpha virt. eigenvalues -- 0.71445 0.73312 0.75077 0.75830 0.77774 Alpha virt. eigenvalues -- 0.78554 0.80842 0.81668 0.83942 0.84328 Alpha virt. eigenvalues -- 0.85279 0.88513 0.90102 0.90762 0.92356 Alpha virt. eigenvalues -- 0.92438 0.93751 0.94216 0.95035 0.95747 Alpha virt. eigenvalues -- 0.96426 0.96759 0.99002 1.00066 1.01748 Alpha virt. eigenvalues -- 1.02037 1.04324 1.05867 1.07043 1.08276 Alpha virt. eigenvalues -- 1.09132 1.10548 1.11342 1.13081 1.14171 Alpha virt. eigenvalues -- 1.14838 1.17375 1.17784 1.18828 1.19596 Alpha virt. eigenvalues -- 1.22370 1.23368 1.25472 1.27051 1.27859 Alpha virt. eigenvalues -- 1.28659 1.29102 1.30745 1.30966 1.32711 Alpha virt. eigenvalues -- 1.34683 1.36012 1.37184 1.39139 1.40614 Alpha virt. eigenvalues -- 1.41369 1.43359 1.44686 1.45555 1.47761 Alpha virt. eigenvalues -- 1.48933 1.49542 1.49980 1.50785 1.52107 Alpha virt. eigenvalues -- 1.53435 1.54034 1.56111 1.56774 1.58000 Alpha virt. eigenvalues -- 1.58370 1.59279 1.59996 1.62046 1.64215 Alpha virt. eigenvalues -- 1.69474 1.70132 1.70870 1.74942 1.75189 Alpha virt. eigenvalues -- 1.77829 1.79976 1.82645 1.85929 1.87227 Alpha virt. eigenvalues -- 1.88295 1.89950 1.92734 1.94985 1.96868 Alpha virt. eigenvalues -- 1.98437 1.99891 2.01424 2.04379 2.06056 Alpha virt. eigenvalues -- 2.10484 2.11626 2.13490 2.15250 2.19267 Alpha virt. eigenvalues -- 2.20599 2.23293 2.25846 2.32235 2.36061 Alpha virt. eigenvalues -- 2.37520 2.41345 2.44603 2.47597 2.47924 Alpha virt. eigenvalues -- 2.49399 2.51327 2.52622 2.54692 2.56694 Alpha virt. eigenvalues -- 2.57135 2.61000 2.61319 2.63866 2.65332 Alpha virt. eigenvalues -- 2.66765 2.70140 2.70235 2.72438 2.74622 Alpha virt. eigenvalues -- 2.75629 2.76508 2.78230 2.79455 2.79864 Alpha virt. eigenvalues -- 2.81746 2.83690 2.84807 2.84993 2.86449 Alpha virt. eigenvalues -- 2.87202 2.88075 2.91047 2.91546 2.94889 Alpha virt. eigenvalues -- 2.95533 2.96217 2.98499 2.99403 3.00913 Alpha virt. eigenvalues -- 3.01449 3.02284 3.03710 3.05124 3.06201 Alpha virt. eigenvalues -- 3.07132 3.10251 3.10630 3.12764 3.14067 Alpha virt. eigenvalues -- 3.15402 3.16570 3.18573 3.19895 3.21082 Alpha virt. eigenvalues -- 3.21648 3.22675 3.25213 3.25397 3.26772 Alpha virt. eigenvalues -- 3.27471 3.27574 3.29221 3.29750 3.31227 Alpha virt. eigenvalues -- 3.31879 3.33637 3.34013 3.35369 3.36362 Alpha virt. eigenvalues -- 3.37045 3.37675 3.39357 3.40634 3.42329 Alpha virt. eigenvalues -- 3.43613 3.44636 3.46459 3.47235 3.48531 Alpha virt. eigenvalues -- 3.50256 3.51732 3.53704 3.54690 3.55658 Alpha virt. eigenvalues -- 3.56295 3.56582 3.58243 3.60688 3.61608 Alpha virt. eigenvalues -- 3.62583 3.62991 3.65835 3.67345 3.68488 Alpha virt. eigenvalues -- 3.69150 3.69850 3.71480 3.72962 3.74594 Alpha virt. eigenvalues -- 3.75339 3.76245 3.77875 3.79389 3.82124 Alpha virt. eigenvalues -- 3.82499 3.85198 3.87265 3.89457 3.91414 Alpha virt. eigenvalues -- 3.92182 3.93506 3.94808 3.96363 3.97049 Alpha virt. eigenvalues -- 3.98638 3.99352 4.02130 4.03719 4.04508 Alpha virt. eigenvalues -- 4.05006 4.06820 4.08390 4.08783 4.09457 Alpha virt. eigenvalues -- 4.09789 4.11709 4.12364 4.12868 4.13297 Alpha virt. eigenvalues -- 4.14227 4.14748 4.15250 4.17029 4.17984 Alpha virt. eigenvalues -- 4.18306 4.19349 4.19484 4.21330 4.22371 Alpha virt. eigenvalues -- 4.24306 4.27422 4.27524 4.29558 4.31133 Alpha virt. eigenvalues -- 4.32345 4.36404 4.37322 4.38533 4.41519 Alpha virt. eigenvalues -- 4.44732 4.47445 4.48637 4.49040 4.51281 Alpha virt. eigenvalues -- 4.56832 4.57837 4.59703 4.59833 4.61423 Alpha virt. eigenvalues -- 4.63535 4.64937 4.65733 4.66249 4.67633 Alpha virt. eigenvalues -- 4.68419 4.70932 4.72182 4.73181 4.75076 Alpha virt. eigenvalues -- 4.75708 4.78421 4.78910 4.80267 4.81913 Alpha virt. eigenvalues -- 4.83082 4.85127 4.87177 4.94229 4.97127 Alpha virt. eigenvalues -- 5.04155 5.06467 5.09631 5.12920 5.15134 Alpha virt. eigenvalues -- 5.16960 5.18516 5.19770 5.21606 5.21736 Alpha virt. eigenvalues -- 5.22902 5.24870 5.25436 5.27561 5.30687 Alpha virt. eigenvalues -- 5.31783 5.33331 5.35033 5.35772 5.38016 Alpha virt. eigenvalues -- 5.38701 5.39989 5.42423 5.44479 5.45322 Alpha virt. eigenvalues -- 5.48014 5.52510 5.53371 5.54322 5.56989 Alpha virt. eigenvalues -- 5.58441 5.61111 5.63132 5.65423 5.67078 Alpha virt. eigenvalues -- 5.68830 5.70565 5.70873 5.74664 5.74954 Alpha virt. eigenvalues -- 5.91293 5.99624 6.10169 6.11990 6.37821 Alpha virt. eigenvalues -- 6.40143 6.41637 6.52549 6.53626 6.55150 Alpha virt. eigenvalues -- 6.61813 6.71119 6.73709 6.76854 6.82071 Alpha virt. eigenvalues -- 6.87332 7.02049 7.36075 7.37526 7.39110 Alpha virt. eigenvalues -- 7.44839 7.65882 22.84999 23.10121 23.59733 Alpha virt. eigenvalues -- 23.62250 23.66640 23.83159 43.72051 44.08224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.963812 0.270307 0.309397 -0.035325 -0.046841 -0.009679 2 C 0.270307 4.881952 -0.024361 0.009520 0.000575 -0.018488 3 C 0.309397 -0.024361 4.912437 0.411439 0.421057 0.402417 4 H -0.035325 0.009520 0.411439 0.559333 -0.018239 -0.019997 5 H -0.046841 0.000575 0.421057 -0.018239 0.541245 -0.019642 6 H -0.009679 -0.018488 0.402417 -0.019997 -0.019642 0.560716 7 C 0.317170 -0.049795 -0.053024 -0.010323 -0.005832 0.008471 8 H -0.005390 -0.022886 0.008408 0.000065 -0.000134 -0.000378 9 H -0.040884 -0.005203 -0.007353 -0.000125 0.003320 -0.000017 10 H -0.042906 0.012807 -0.008875 0.003161 0.000348 0.000118 11 C 0.288607 0.001770 -0.043188 -0.006692 0.007051 -0.008938 12 H -0.038931 0.007254 -0.007797 0.003350 0.000021 -0.000209 13 H -0.021025 -0.004467 -0.009195 0.000043 -0.000145 0.003176 14 H -0.027774 -0.006008 0.008509 -0.000103 -0.000352 -0.000078 15 C -0.042043 0.318960 -0.009907 -0.000052 -0.002891 0.003808 16 H -0.007469 -0.015217 0.001098 0.000125 -0.000472 -0.001837 17 H 0.006856 -0.025716 0.000339 0.000007 -0.000081 0.000231 18 H 0.012041 -0.041667 -0.008165 0.000163 0.000254 -0.001177 19 O -0.007393 0.021427 -0.009474 0.000147 0.009333 0.000187 20 H 0.001411 -0.002258 0.000378 -0.000026 -0.000647 0.000007 21 H -0.000081 -0.002261 0.000650 -0.000020 -0.000387 -0.000015 22 O -0.071902 0.421067 0.002328 -0.000169 0.000231 -0.000091 23 H 0.011876 -0.032910 -0.000615 0.000031 -0.000017 -0.000009 7 8 9 10 11 12 1 C 0.317170 -0.005390 -0.040884 -0.042906 0.288607 -0.038931 2 C -0.049795 -0.022886 -0.005203 0.012807 0.001770 0.007254 3 C -0.053024 0.008408 -0.007353 -0.008875 -0.043188 -0.007797 4 H -0.010323 0.000065 -0.000125 0.003161 -0.006692 0.003350 5 H -0.005832 -0.000134 0.003320 0.000348 0.007051 0.000021 6 H 0.008471 -0.000378 -0.000017 0.000118 -0.008938 -0.000209 7 C 4.928552 0.401163 0.403911 0.415981 -0.047425 -0.008386 8 H 0.401163 0.553232 -0.019466 -0.019231 -0.008046 -0.000059 9 H 0.403911 -0.019466 0.554135 -0.016800 0.006665 -0.000062 10 H 0.415981 -0.019231 -0.016800 0.559147 -0.008117 0.002721 11 C -0.047425 -0.008046 0.006665 -0.008117 4.904240 0.412789 12 H -0.008386 -0.000059 -0.000062 0.002721 0.412789 0.552751 13 H 0.008747 -0.000073 -0.000343 0.000040 0.405985 -0.018310 14 H -0.008298 0.003845 -0.000132 -0.000132 0.410291 -0.017460 15 C 0.002545 -0.001030 0.002780 -0.000027 -0.007313 -0.000295 16 H 0.000205 -0.000014 -0.000348 -0.000032 0.001781 -0.000021 17 H -0.000492 0.000001 -0.000012 0.000017 -0.000867 0.000044 18 H 0.000690 -0.000015 -0.000115 -0.000043 -0.001322 0.000049 19 O -0.015199 -0.000044 0.021968 0.000445 -0.000300 -0.000001 20 H -0.000666 -0.000006 0.000396 0.000009 0.000004 -0.000001 21 H -0.000586 0.000031 0.000522 0.000007 0.000015 -0.000001 22 O 0.001904 0.005944 -0.000038 0.000132 -0.005325 -0.000019 23 H -0.000673 -0.000186 -0.000198 0.000007 -0.000168 0.000056 13 14 15 16 17 18 1 C -0.021025 -0.027774 -0.042043 -0.007469 0.006856 0.012041 2 C -0.004467 -0.006008 0.318960 -0.015217 -0.025716 -0.041667 3 C -0.009195 0.008509 -0.009907 0.001098 0.000339 -0.008165 4 H 0.000043 -0.000103 -0.000052 0.000125 0.000007 0.000163 5 H -0.000145 -0.000352 -0.002891 -0.000472 -0.000081 0.000254 6 H 0.003176 -0.000078 0.003808 -0.001837 0.000231 -0.001177 7 C 0.008747 -0.008298 0.002545 0.000205 -0.000492 0.000690 8 H -0.000073 0.003845 -0.001030 -0.000014 0.000001 -0.000015 9 H -0.000343 -0.000132 0.002780 -0.000348 -0.000012 -0.000115 10 H 0.000040 -0.000132 -0.000027 -0.000032 0.000017 -0.000043 11 C 0.405985 0.410291 -0.007313 0.001781 -0.000867 -0.001322 12 H -0.018310 -0.017460 -0.000295 -0.000021 0.000044 0.000049 13 H 0.533709 -0.015909 -0.002672 0.000055 -0.000106 0.000735 14 H -0.015909 0.525823 0.001716 -0.000036 0.000022 -0.000200 15 C -0.002672 0.001716 4.817878 0.374677 0.403727 0.409971 16 H 0.000055 -0.000036 0.374677 0.499138 -0.010433 -0.010408 17 H -0.000106 0.000022 0.403727 -0.010433 0.527374 -0.016508 18 H 0.000735 -0.000200 0.409971 -0.010408 -0.016508 0.519292 19 O 0.000000 -0.000006 -0.016822 0.016892 -0.000370 0.000849 20 H 0.000000 0.000000 0.000804 -0.001017 0.000006 -0.000041 21 H -0.000000 -0.000000 0.001661 -0.001121 -0.000028 -0.000039 22 O 0.000391 0.003229 -0.046480 -0.000495 -0.005313 0.002883 23 H -0.000005 -0.000418 -0.010947 0.000562 0.005959 0.000528 19 20 21 22 23 1 C -0.007393 0.001411 -0.000081 -0.071902 0.011876 2 C 0.021427 -0.002258 -0.002261 0.421067 -0.032910 3 C -0.009474 0.000378 0.000650 0.002328 -0.000615 4 H 0.000147 -0.000026 -0.000020 -0.000169 0.000031 5 H 0.009333 -0.000647 -0.000387 0.000231 -0.000017 6 H 0.000187 0.000007 -0.000015 -0.000091 -0.000009 7 C -0.015199 -0.000666 -0.000586 0.001904 -0.000673 8 H -0.000044 -0.000006 0.000031 0.005944 -0.000186 9 H 0.021968 0.000396 0.000522 -0.000038 -0.000198 10 H 0.000445 0.000009 0.000007 0.000132 0.000007 11 C -0.000300 0.000004 0.000015 -0.005325 -0.000168 12 H -0.000001 -0.000001 -0.000001 -0.000019 0.000056 13 H 0.000000 0.000000 -0.000000 0.000391 -0.000005 14 H -0.000006 0.000000 -0.000000 0.003229 -0.000418 15 C -0.016822 0.000804 0.001661 -0.046480 -0.010947 16 H 0.016892 -0.001017 -0.001121 -0.000495 0.000562 17 H -0.000370 0.000006 -0.000028 -0.005313 0.005959 18 H 0.000849 -0.000041 -0.000039 0.002883 0.000528 19 O 7.777150 0.313715 0.312917 -0.006383 0.000474 20 H 0.313715 0.471161 -0.012964 0.000395 -0.000001 21 H 0.312917 -0.012964 0.465276 0.001579 -0.000193 22 O -0.006383 0.000395 0.001579 7.502486 0.322357 23 H 0.000474 -0.000001 -0.000193 0.322357 0.435300 Mulliken charges: 1 1 C 0.216166 2 C 0.305598 3 C -0.296504 4 H 0.103685 5 H 0.112245 6 H 0.101423 7 C -0.288638 8 H 0.104270 9 H 0.097398 10 H 0.101224 11 C -0.301498 12 H 0.112518 13 H 0.119368 14 H 0.123470 15 C -0.198047 16 H 0.154387 17 H 0.115343 18 H 0.132244 19 O -0.419510 20 H 0.229340 21 H 0.235039 22 O -0.128710 23 H 0.269191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216166 2 C 0.305598 3 C 0.020850 7 C 0.014254 11 C 0.053857 15 C 0.203927 19 O 0.044869 22 O 0.140480 Electronic spatial extent (au): = 1123.3391 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5010 Y= -4.2109 Z= -0.8564 Tot= 4.5517 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8678 YY= -34.2613 ZZ= -43.3228 XY= -0.2306 XZ= 2.5336 YZ= 3.7223 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6162 YY= 3.2227 ZZ= -5.8389 XY= -0.2306 XZ= 2.5336 YZ= 3.7223 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5513 YYY= -18.9529 ZZZ= 12.5751 XYY= 3.2893 XXY= 8.5708 XXZ= -1.0861 XZZ= -5.3566 YZZ= -7.5451 YYZ= -5.3597 XYZ= -5.4409 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.5084 YYYY= -393.9404 ZZZZ= -326.6308 XXXY= -61.6209 XXXZ= 15.8608 YYYX= -47.1900 YYYZ= 39.9061 ZZZX= 3.5251 ZZZY= 17.8165 XXYY= -180.2324 XXZZ= -126.7258 YYZZ= -113.5720 XXYZ= 14.2975 YYXZ= 5.7987 ZZXY= -13.1427 N-N= 4.348679775069D+02 E-N=-1.762639248649D+03 KE= 3.861010055439D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.376 4.868 114.509 1.308 3.115 116.437 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32114. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001620 -0.000006518 0.000005136 2 6 -0.000011171 0.000001214 0.000008003 3 6 -0.000023088 0.000001041 0.000019376 4 1 0.000010620 -0.000044930 0.000028109 5 1 0.000004927 0.000036930 -0.000038647 6 1 -0.000084334 -0.000016680 -0.000025844 7 6 -0.000002385 0.000015466 -0.000030521 8 1 0.000047829 0.000045765 0.000039276 9 1 0.000056013 -0.000037779 -0.000050160 10 1 -0.000044626 -0.000028044 0.000019741 11 6 0.000096531 0.000014313 0.000022809 12 1 -0.000036145 -0.000093775 -0.000100042 13 1 -0.000053232 0.000160284 -0.000010172 14 1 -0.000004870 -0.000048538 0.000165854 15 6 -0.000082359 -0.000083110 0.000210806 16 1 0.000361585 0.000058482 -0.000010257 17 1 -0.000166566 0.000190475 0.000058144 18 1 -0.000074243 -0.000184126 -0.000281434 19 8 -0.000130678 0.000076237 -0.000059923 20 1 0.000104417 -0.000175359 -0.000052547 21 1 0.000045447 0.000105734 0.000113570 22 8 0.000002213 0.000002926 -0.000017908 23 1 -0.000014266 0.000009991 -0.000013369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000361585 RMS 0.000093043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 58 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09952 NET REACTION COORDINATE UP TO THIS POINT = 5.79329 # OF POINTS ALONG THE PATH = 58 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478980 0.540961 -0.099296 2 6 0 0.131074 -0.897210 -0.240355 3 6 0 0.025688 1.107764 1.252609 4 1 0 0.326943 2.152468 1.301147 5 1 0 -1.056171 1.057499 1.353411 6 1 0 0.482583 0.592671 2.095026 7 6 0 -0.073475 1.382144 -1.255960 8 1 0 0.277171 1.026031 -2.221641 9 1 0 -1.161646 1.368106 -1.249689 10 1 0 0.263022 2.409150 -1.128040 11 6 0 2.041734 0.532386 -0.159517 12 1 0 2.366894 1.562627 -0.024148 13 1 0 2.480018 -0.072416 0.632099 14 1 0 2.396668 0.174934 -1.123978 15 6 0 0.070211 -1.831846 0.890878 16 1 0 -0.919767 -1.702786 1.339454 17 1 0 0.180545 -2.867596 0.577160 18 1 0 0.807448 -1.579265 1.648675 19 8 0 -2.639461 -0.625309 -0.094221 20 1 0 -3.224125 -0.040421 0.398457 21 1 0 -3.036992 -0.690332 -0.968696 22 8 0 -0.037374 -1.319509 -1.433545 23 1 0 -0.179970 -2.280052 -1.489831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486363 0.000000 3 C 1.534401 2.501993 0.000000 4 H 2.140399 3.422737 1.088355 0.000000 5 H 2.175743 2.787567 1.087707 1.764849 0.000000 6 H 2.194935 2.792366 1.087999 1.757110 1.770260 7 C 1.533188 2.503748 2.525477 2.700468 2.807117 8 H 2.186404 2.765085 3.484298 3.698833 3.815729 9 H 2.167770 2.796702 2.781912 3.055795 2.623687 10 H 2.143614 3.425992 2.723495 2.443547 3.118467 11 C 1.563938 2.387656 2.527767 2.774656 3.487365 12 H 2.147945 3.331132 2.705227 2.503142 3.724271 13 H 2.217053 2.637991 2.793133 3.167564 3.781749 14 H 2.204876 2.657669 3.484234 3.751751 4.340332 15 C 2.603411 1.468650 2.962117 4.013600 3.135440 16 H 3.010132 2.061313 2.966583 4.052004 2.763689 17 H 3.487825 2.133822 4.035307 5.074114 4.187888 18 H 2.767428 2.119225 2.826331 3.778557 3.242342 19 O 3.329397 2.787678 3.452609 4.296819 2.726590 20 H 3.781369 3.521296 3.550942 4.270093 2.611014 21 H 3.825441 3.257287 4.188956 4.954771 3.517207 22 O 2.346953 1.276877 3.620919 4.434624 3.802005 23 H 3.213396 1.889494 4.363549 5.262485 4.471129 6 7 8 9 10 6 H 0.000000 7 C 3.487345 0.000000 8 H 4.343225 1.087340 0.000000 9 H 3.806824 1.088279 1.769717 0.000000 10 H 3.706206 1.088272 1.763287 1.768686 0.000000 11 C 2.741816 2.529504 2.758572 3.485477 2.761177 12 H 2.997055 2.739587 3.079587 3.740372 2.522193 13 H 2.563638 3.492970 3.768680 4.344876 3.764483 14 H 3.768317 2.752523 2.534067 3.755138 3.089366 15 C 2.738303 3.867724 4.230610 4.042177 4.700984 16 H 2.794029 4.119366 4.643328 4.023996 4.939184 17 H 3.790593 4.635207 4.796140 4.804168 5.546040 18 H 2.240999 4.240622 4.695541 4.578738 4.890195 19 O 4.002929 3.458871 3.969834 2.737289 4.324481 20 H 4.125389 3.832412 4.501256 2.992350 4.526676 21 H 4.839411 3.627687 3.936934 2.798758 4.530152 22 O 4.046925 2.707724 2.494312 2.919087 3.753195 23 H 4.641413 3.671201 3.416827 3.785553 4.723955 11 12 13 14 15 11 C 0.000000 12 H 1.088785 0.000000 13 H 1.088363 1.765453 0.000000 14 H 1.088087 1.770934 1.775370 0.000000 15 C 3.252664 4.199342 2.994950 3.674128 0.000000 16 H 4.001674 4.829542 3.836273 4.537959 1.094501 17 H 3.945452 4.976803 3.619893 4.130625 1.087829 18 H 3.041725 3.886090 2.470123 3.645606 1.087001 19 O 4.822666 5.464025 5.200220 5.202248 3.125455 20 H 5.326229 5.831625 5.709015 5.827307 3.782106 21 H 5.286139 5.930429 5.777695 5.504313 3.796812 22 O 3.061919 4.009191 3.487031 2.872934 2.382647 23 H 3.823023 4.837450 4.056079 3.577690 2.435416 16 17 18 19 20 16 H 0.000000 17 H 1.774418 0.000000 18 H 1.759019 1.789119 0.000000 19 O 2.484699 3.664838 3.978555 0.000000 20 H 2.993158 4.429067 4.492735 0.962631 0.000000 21 H 3.291696 4.181231 4.735035 0.962790 1.525290 22 O 2.935139 2.546959 3.206443 3.007750 3.892002 23 H 2.980836 2.178906 3.363973 3.276430 4.224743 21 22 23 21 H 0.000000 22 O 3.099945 0.000000 23 H 3.310795 0.972699 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1095800 1.5018900 1.3743042 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 434.9491309080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.9146564647 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32118. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.51D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000323 -0.000341 -0.000775 Rot= 1.000000 -0.000171 0.000345 0.000028 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7216803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 588. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 1543 1480. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1529. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1546 640. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149885292 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.28307026D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26544 -19.14984 -10.36179 -10.23825 -10.21944 Alpha occ. eigenvalues -- -10.19722 -10.18521 -10.18101 -1.18802 -1.03475 Alpha occ. eigenvalues -- -0.88313 -0.80553 -0.73456 -0.71994 -0.70670 Alpha occ. eigenvalues -- -0.62227 -0.56640 -0.55372 -0.52776 -0.52556 Alpha occ. eigenvalues -- -0.47403 -0.46360 -0.45214 -0.44101 -0.43955 Alpha occ. eigenvalues -- -0.41687 -0.41395 -0.40683 -0.39422 -0.38369 Alpha occ. eigenvalues -- -0.36761 -0.36564 -0.33997 Alpha virt. eigenvalues -- -0.11427 -0.00650 0.02261 0.03709 0.05736 Alpha virt. eigenvalues -- 0.06687 0.07733 0.07929 0.08623 0.09521 Alpha virt. eigenvalues -- 0.10037 0.11022 0.12173 0.13633 0.13641 Alpha virt. eigenvalues -- 0.14428 0.15092 0.15444 0.16176 0.16772 Alpha virt. eigenvalues -- 0.16886 0.19448 0.20364 0.21880 0.23572 Alpha virt. eigenvalues -- 0.24556 0.25010 0.26642 0.27771 0.28977 Alpha virt. eigenvalues -- 0.30036 0.30971 0.32485 0.33222 0.35388 Alpha virt. eigenvalues -- 0.36559 0.37730 0.38269 0.38586 0.38936 Alpha virt. eigenvalues -- 0.39320 0.39511 0.40724 0.42290 0.42972 Alpha virt. eigenvalues -- 0.43412 0.44106 0.44505 0.44776 0.45228 Alpha virt. eigenvalues -- 0.46184 0.46715 0.48068 0.48496 0.49158 Alpha virt. eigenvalues -- 0.50074 0.50909 0.51967 0.53639 0.54370 Alpha virt. eigenvalues -- 0.56862 0.58264 0.59493 0.61187 0.61617 Alpha virt. eigenvalues -- 0.63531 0.64943 0.66597 0.67013 0.69617 Alpha virt. eigenvalues -- 0.71583 0.73321 0.75046 0.75886 0.77779 Alpha virt. eigenvalues -- 0.78532 0.80807 0.81812 0.83813 0.84355 Alpha virt. eigenvalues -- 0.85456 0.88524 0.90178 0.90835 0.92306 Alpha virt. eigenvalues -- 0.92412 0.93749 0.94289 0.95136 0.95807 Alpha virt. eigenvalues -- 0.96460 0.96689 0.98972 1.00067 1.01812 Alpha virt. eigenvalues -- 1.01981 1.04262 1.05884 1.07056 1.08188 Alpha virt. eigenvalues -- 1.09133 1.10438 1.11361 1.13037 1.14247 Alpha virt. eigenvalues -- 1.14708 1.17418 1.17823 1.18814 1.19522 Alpha virt. eigenvalues -- 1.22346 1.23423 1.25553 1.27079 1.27786 Alpha virt. eigenvalues -- 1.28785 1.29092 1.30707 1.30954 1.32738 Alpha virt. eigenvalues -- 1.34750 1.36138 1.37230 1.39226 1.40628 Alpha virt. eigenvalues -- 1.41356 1.43398 1.44647 1.45582 1.47661 Alpha virt. eigenvalues -- 1.49036 1.49599 1.50037 1.50803 1.52072 Alpha virt. eigenvalues -- 1.53305 1.54052 1.56089 1.56824 1.57969 Alpha virt. eigenvalues -- 1.58361 1.59253 1.59990 1.62050 1.64137 Alpha virt. eigenvalues -- 1.69373 1.70237 1.71010 1.74840 1.75164 Alpha virt. eigenvalues -- 1.77873 1.80048 1.82827 1.86001 1.87254 Alpha virt. eigenvalues -- 1.88225 1.89785 1.92766 1.95152 1.96942 Alpha virt. eigenvalues -- 1.98537 1.99948 2.01318 2.04363 2.06125 Alpha virt. eigenvalues -- 2.10542 2.11476 2.13455 2.15186 2.19180 Alpha virt. eigenvalues -- 2.20541 2.23282 2.25715 2.32323 2.36175 Alpha virt. eigenvalues -- 2.37439 2.41413 2.44737 2.47699 2.48011 Alpha virt. eigenvalues -- 2.49400 2.51363 2.52657 2.54819 2.56548 Alpha virt. eigenvalues -- 2.56983 2.60948 2.61298 2.63852 2.65391 Alpha virt. eigenvalues -- 2.66521 2.70209 2.70705 2.72532 2.74497 Alpha virt. eigenvalues -- 2.75732 2.76620 2.78321 2.79403 2.79828 Alpha virt. eigenvalues -- 2.81759 2.83688 2.84899 2.85052 2.86280 Alpha virt. eigenvalues -- 2.87231 2.87891 2.91038 2.91628 2.95061 Alpha virt. eigenvalues -- 2.95641 2.96377 2.98510 2.99196 3.01025 Alpha virt. eigenvalues -- 3.01285 3.02244 3.03824 3.05085 3.06203 Alpha virt. eigenvalues -- 3.07132 3.10344 3.10604 3.12786 3.14053 Alpha virt. eigenvalues -- 3.15443 3.16650 3.18482 3.19792 3.21100 Alpha virt. eigenvalues -- 3.21679 3.22861 3.25246 3.25363 3.26792 Alpha virt. eigenvalues -- 3.27520 3.27724 3.29171 3.29644 3.31228 Alpha virt. eigenvalues -- 3.31976 3.33664 3.33962 3.35340 3.36336 Alpha virt. eigenvalues -- 3.37050 3.37765 3.39176 3.40785 3.42303 Alpha virt. eigenvalues -- 3.43593 3.44543 3.46647 3.47208 3.48438 Alpha virt. eigenvalues -- 3.50301 3.51688 3.53765 3.54672 3.55693 Alpha virt. eigenvalues -- 3.56220 3.56726 3.58253 3.60592 3.61535 Alpha virt. eigenvalues -- 3.62498 3.62979 3.65881 3.67321 3.68546 Alpha virt. eigenvalues -- 3.69146 3.69807 3.71640 3.72960 3.74445 Alpha virt. eigenvalues -- 3.75336 3.76199 3.77834 3.79333 3.82162 Alpha virt. eigenvalues -- 3.82533 3.85076 3.87230 3.89513 3.91376 Alpha virt. eigenvalues -- 3.92388 3.93412 3.94706 3.96327 3.97273 Alpha virt. eigenvalues -- 3.98538 3.99519 4.02170 4.03838 4.04547 Alpha virt. eigenvalues -- 4.05000 4.06844 4.08363 4.08922 4.09493 Alpha virt. eigenvalues -- 4.09789 4.11782 4.12414 4.13053 4.13351 Alpha virt. eigenvalues -- 4.14323 4.14624 4.15125 4.16976 4.17990 Alpha virt. eigenvalues -- 4.18345 4.19374 4.19443 4.21431 4.22179 Alpha virt. eigenvalues -- 4.24298 4.27503 4.27666 4.29309 4.31143 Alpha virt. eigenvalues -- 4.32422 4.36310 4.37423 4.38616 4.41500 Alpha virt. eigenvalues -- 4.44760 4.47324 4.48698 4.48857 4.51237 Alpha virt. eigenvalues -- 4.56871 4.57949 4.59719 4.59938 4.61460 Alpha virt. eigenvalues -- 4.63598 4.64917 4.65718 4.66293 4.67609 Alpha virt. eigenvalues -- 4.68464 4.70811 4.72237 4.73085 4.74933 Alpha virt. eigenvalues -- 4.75688 4.78387 4.79060 4.80189 4.82024 Alpha virt. eigenvalues -- 4.83029 4.85229 4.87143 4.94306 4.96998 Alpha virt. eigenvalues -- 5.04179 5.06382 5.09589 5.13021 5.15119 Alpha virt. eigenvalues -- 5.16862 5.18423 5.19774 5.21596 5.21771 Alpha virt. eigenvalues -- 5.22857 5.24945 5.25475 5.27384 5.30620 Alpha virt. eigenvalues -- 5.31765 5.33442 5.34943 5.35784 5.38016 Alpha virt. eigenvalues -- 5.38663 5.39824 5.42518 5.44627 5.45454 Alpha virt. eigenvalues -- 5.47928 5.52114 5.53451 5.54449 5.57103 Alpha virt. eigenvalues -- 5.58413 5.61117 5.63125 5.65478 5.67234 Alpha virt. eigenvalues -- 5.68830 5.70511 5.70868 5.74641 5.74845 Alpha virt. eigenvalues -- 5.91312 5.99759 6.10159 6.11988 6.37822 Alpha virt. eigenvalues -- 6.40158 6.41626 6.52524 6.53622 6.55205 Alpha virt. eigenvalues -- 6.61756 6.71091 6.73718 6.76837 6.82108 Alpha virt. eigenvalues -- 6.87352 7.02042 7.36096 7.37545 7.39168 Alpha virt. eigenvalues -- 7.44880 7.65828 22.84990 23.10281 23.59971 Alpha virt. eigenvalues -- 23.62203 23.66849 23.83151 43.71966 44.08342 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.964575 0.270468 0.309356 -0.035007 -0.046917 -0.009721 2 C 0.270468 4.881019 -0.024516 0.009452 0.000560 -0.018619 3 C 0.309356 -0.024516 4.912836 0.411271 0.421162 0.402351 4 H -0.035007 0.009452 0.411271 0.559121 -0.018203 -0.019860 5 H -0.046917 0.000560 0.421162 -0.018203 0.541343 -0.019753 6 H -0.009721 -0.018619 0.402351 -0.019860 -0.019753 0.560571 7 C 0.316436 -0.049720 -0.052998 -0.010416 -0.005884 0.008480 8 H -0.005248 -0.022906 0.008430 0.000062 -0.000132 -0.000378 9 H -0.040564 -0.005248 -0.007490 -0.000084 0.003383 -0.000027 10 H -0.042895 0.012775 -0.008804 0.003171 0.000340 0.000117 11 C 0.288698 0.001739 -0.043370 -0.006643 0.007036 -0.008943 12 H -0.038899 0.007246 -0.007811 0.003327 0.000015 -0.000173 13 H -0.020666 -0.004653 -0.009308 0.000032 -0.000143 0.003192 14 H -0.028040 -0.005829 0.008521 -0.000100 -0.000352 -0.000080 15 C -0.042747 0.320669 -0.009115 -0.000044 -0.003000 0.004128 16 H -0.007825 -0.015543 0.001110 0.000128 -0.000455 -0.001981 17 H 0.007019 -0.025596 0.000316 0.000008 -0.000082 0.000234 18 H 0.011846 -0.041300 -0.008131 0.000150 0.000280 -0.001193 19 O -0.007466 0.020988 -0.009531 0.000154 0.009463 0.000177 20 H 0.001433 -0.002215 0.000381 -0.000026 -0.000619 0.000009 21 H -0.000007 -0.002279 0.000647 -0.000020 -0.000384 -0.000015 22 O -0.072215 0.420939 0.002341 -0.000170 0.000232 -0.000090 23 H 0.011965 -0.032777 -0.000617 0.000031 -0.000017 -0.000009 7 8 9 10 11 12 1 C 0.316436 -0.005248 -0.040564 -0.042895 0.288698 -0.038899 2 C -0.049720 -0.022906 -0.005248 0.012775 0.001739 0.007246 3 C -0.052998 0.008430 -0.007490 -0.008804 -0.043370 -0.007811 4 H -0.010416 0.000062 -0.000084 0.003171 -0.006643 0.003327 5 H -0.005884 -0.000132 0.003383 0.000340 0.007036 0.000015 6 H 0.008480 -0.000378 -0.000027 0.000117 -0.008943 -0.000173 7 C 4.929403 0.401023 0.403833 0.416096 -0.047587 -0.008449 8 H 0.401023 0.553271 -0.019417 -0.019222 -0.008076 -0.000082 9 H 0.403833 -0.019417 0.553928 -0.016849 0.006665 -0.000053 10 H 0.416096 -0.019222 -0.016849 0.559081 -0.008220 0.002756 11 C -0.047587 -0.008076 0.006665 -0.008220 4.904284 0.412813 12 H -0.008449 -0.000082 -0.000053 0.002756 0.412813 0.552838 13 H 0.008766 -0.000071 -0.000343 0.000037 0.406096 -0.018363 14 H -0.008184 0.003847 -0.000140 -0.000114 0.410146 -0.017431 15 C 0.002729 -0.001037 0.002704 -0.000037 -0.007315 -0.000275 16 H 0.000180 -0.000014 -0.000332 -0.000031 0.001802 -0.000023 17 H -0.000499 0.000000 -0.000011 0.000017 -0.000847 0.000043 18 H 0.000682 -0.000014 -0.000115 -0.000042 -0.001241 0.000049 19 O -0.015343 -0.000020 0.021950 0.000437 -0.000302 -0.000001 20 H -0.000654 -0.000006 0.000376 0.000009 0.000003 -0.000001 21 H -0.000597 0.000032 0.000522 0.000007 0.000016 -0.000001 22 O 0.002187 0.005846 -0.000057 0.000134 -0.005396 -0.000023 23 H -0.000703 -0.000181 -0.000198 0.000006 -0.000163 0.000056 13 14 15 16 17 18 1 C -0.020666 -0.028040 -0.042747 -0.007825 0.007019 0.011846 2 C -0.004653 -0.005829 0.320669 -0.015543 -0.025596 -0.041300 3 C -0.009308 0.008521 -0.009115 0.001110 0.000316 -0.008131 4 H 0.000032 -0.000100 -0.000044 0.000128 0.000008 0.000150 5 H -0.000143 -0.000352 -0.003000 -0.000455 -0.000082 0.000280 6 H 0.003192 -0.000080 0.004128 -0.001981 0.000234 -0.001193 7 C 0.008766 -0.008184 0.002729 0.000180 -0.000499 0.000682 8 H -0.000071 0.003847 -0.001037 -0.000014 0.000000 -0.000014 9 H -0.000343 -0.000140 0.002704 -0.000332 -0.000011 -0.000115 10 H 0.000037 -0.000114 -0.000037 -0.000031 0.000017 -0.000042 11 C 0.406096 0.410146 -0.007315 0.001802 -0.000847 -0.001241 12 H -0.018363 -0.017431 -0.000275 -0.000023 0.000043 0.000049 13 H 0.533864 -0.015877 -0.002763 0.000060 -0.000096 0.000756 14 H -0.015877 0.525779 0.001763 -0.000037 0.000018 -0.000208 15 C -0.002763 0.001763 4.813475 0.376213 0.403569 0.409458 16 H 0.000060 -0.000037 0.376213 0.499628 -0.010523 -0.010542 17 H -0.000096 0.000018 0.403569 -0.010523 0.528378 -0.016434 18 H 0.000756 -0.000208 0.409458 -0.010542 -0.016434 0.518629 19 O -0.000000 -0.000006 -0.015567 0.016083 -0.000439 0.000868 20 H 0.000000 0.000000 0.000690 -0.000979 0.000008 -0.000042 21 H -0.000000 -0.000000 0.001584 -0.001068 -0.000026 -0.000040 22 O 0.000395 0.003240 -0.046522 -0.000351 -0.005421 0.002853 23 H -0.000004 -0.000424 -0.011127 0.000561 0.006024 0.000529 19 20 21 22 23 1 C -0.007466 0.001433 -0.000007 -0.072215 0.011965 2 C 0.020988 -0.002215 -0.002279 0.420939 -0.032777 3 C -0.009531 0.000381 0.000647 0.002341 -0.000617 4 H 0.000154 -0.000026 -0.000020 -0.000170 0.000031 5 H 0.009463 -0.000619 -0.000384 0.000232 -0.000017 6 H 0.000177 0.000009 -0.000015 -0.000090 -0.000009 7 C -0.015343 -0.000654 -0.000597 0.002187 -0.000703 8 H -0.000020 -0.000006 0.000032 0.005846 -0.000181 9 H 0.021950 0.000376 0.000522 -0.000057 -0.000198 10 H 0.000437 0.000009 0.000007 0.000134 0.000006 11 C -0.000302 0.000003 0.000016 -0.005396 -0.000163 12 H -0.000001 -0.000001 -0.000001 -0.000023 0.000056 13 H -0.000000 0.000000 -0.000000 0.000395 -0.000004 14 H -0.000006 0.000000 -0.000000 0.003240 -0.000424 15 C -0.015567 0.000690 0.001584 -0.046522 -0.011127 16 H 0.016083 -0.000979 -0.001068 -0.000351 0.000561 17 H -0.000439 0.000008 -0.000026 -0.005421 0.006024 18 H 0.000868 -0.000042 -0.000040 0.002853 0.000529 19 O 7.777609 0.313681 0.312944 -0.006420 0.000502 20 H 0.313681 0.471245 -0.013043 0.000400 -0.000002 21 H 0.312944 -0.013043 0.465263 0.001571 -0.000197 22 O -0.006420 0.000400 0.001571 7.502303 0.322342 23 H 0.000502 -0.000002 -0.000197 0.322342 0.435264 Mulliken charges: 1 1 C 0.216421 2 C 0.305345 3 C -0.297031 4 H 0.103665 5 H 0.112129 6 H 0.101584 7 C -0.288782 8 H 0.104290 9 H 0.097565 10 H 0.101230 11 C -0.301195 12 H 0.112438 13 H 0.119090 14 H 0.123507 15 C -0.197433 16 H 0.153939 17 H 0.114337 18 H 0.133202 19 O -0.419761 20 H 0.229350 21 H 0.235090 22 O -0.128120 23 H 0.269140 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216421 2 C 0.305345 3 C 0.020346 7 C 0.014303 11 C 0.053840 15 C 0.204045 19 O 0.044679 22 O 0.141020 Electronic spatial extent (au): = 1122.9893 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5048 Y= -4.2041 Z= -0.8406 Tot= 4.5438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8598 YY= -34.3238 ZZ= -43.2753 XY= -0.2460 XZ= 2.4883 YZ= 3.6849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6265 YY= 3.1625 ZZ= -5.7890 XY= -0.2460 XZ= 2.4883 YZ= 3.6849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5427 YYY= -18.8178 ZZZ= 12.6391 XYY= 3.3980 XXY= 8.6059 XXZ= -0.8842 XZZ= -5.4754 YZZ= -7.5862 YYZ= -5.3169 XYZ= -5.3563 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -387.0144 YYYY= -394.0517 ZZZZ= -326.7084 XXXY= -61.7694 XXXZ= 15.2016 YYYX= -47.1950 YYYZ= 39.8343 ZZZX= 3.3830 ZZZY= 17.7738 XXYY= -180.6297 XXZZ= -126.2897 YYZZ= -113.5177 XXYZ= 13.8867 YYXZ= 5.6728 ZZXY= -13.2035 N-N= 4.349146564647D+02 E-N=-1.762732824367D+03 KE= 3.861009524148D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.355 4.841 114.402 1.328 3.106 116.530 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15626 LenP2D= 32118. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002071 -0.000004709 0.000001117 2 6 -0.000013370 0.000007358 0.000015587 3 6 -0.000025846 0.000010360 0.000027985 4 1 0.000004723 -0.000047787 0.000022470 5 1 0.000021103 0.000041672 -0.000037345 6 1 -0.000080616 -0.000002684 -0.000039071 7 6 0.000000677 0.000011566 -0.000026124 8 1 0.000037495 0.000033868 0.000031581 9 1 0.000047506 -0.000022559 -0.000040399 10 1 -0.000028147 -0.000020129 0.000010221 11 6 0.000058637 0.000007815 0.000015805 12 1 -0.000021018 -0.000062409 -0.000056023 13 1 -0.000040287 0.000097146 -0.000000609 14 1 -0.000004303 -0.000031184 0.000114985 15 6 -0.000068104 -0.000070563 0.000237318 16 1 0.000367092 0.000030547 -0.000033122 17 1 -0.000138519 0.000189990 0.000067580 18 1 -0.000121391 -0.000167252 -0.000288249 19 8 -0.000185483 0.000102654 -0.000075009 20 1 0.000140113 -0.000219846 -0.000102769 21 1 0.000071190 0.000106030 0.000175593 22 8 -0.000001620 0.000000907 -0.000014041 23 1 -0.000017762 0.000009208 -0.000007482 ------------------------------------------------------------------- Cartesian Forces: Max 0.000367092 RMS 0.000095425 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 59 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09943 NET REACTION COORDINATE UP TO THIS POINT = 5.89272 # OF POINTS ALONG THE PATH = 59 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478560 0.540869 -0.099274 2 6 0 0.129575 -0.897080 -0.241221 3 6 0 0.022544 1.107649 1.251714 4 1 0 0.330816 2.150107 1.304509 5 1 0 -1.060188 1.064617 1.346605 6 1 0 0.471375 0.587101 2.095125 7 6 0 -0.071169 1.382261 -1.257093 8 1 0 0.286148 1.029639 -2.221619 9 1 0 -1.159270 1.364073 -1.256782 10 1 0 0.260542 2.410289 -1.125122 11 6 0 2.041333 0.532295 -0.156331 12 1 0 2.365749 1.564006 -0.031427 13 1 0 2.477833 -0.063923 0.642564 14 1 0 2.398908 0.165016 -1.116070 15 6 0 0.070311 -1.832333 0.889712 16 1 0 -0.910023 -1.689971 1.354505 17 1 0 0.162133 -2.869107 0.573700 18 1 0 0.822928 -1.590685 1.636320 19 8 0 -2.637041 -0.627451 -0.097522 20 1 0 -3.222747 -0.053347 0.406668 21 1 0 -3.035225 -0.677216 -0.972804 22 8 0 -0.039469 -1.318272 -1.434618 23 1 0 -0.183623 -2.278538 -1.491537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486485 0.000000 3 C 1.534392 2.501848 0.000000 4 H 2.140580 3.422737 1.088365 0.000000 5 H 2.175460 2.790158 1.087734 1.764923 0.000000 6 H 2.194898 2.788930 1.088008 1.757220 1.770308 7 C 1.533195 2.503535 2.525531 2.704253 2.803266 8 H 2.186381 2.767442 3.484194 3.700138 3.813931 9 H 2.167943 2.793797 2.784778 3.065684 2.622426 10 H 2.143507 3.425948 2.720820 2.444532 3.108793 11 C 1.563838 2.388543 2.527673 2.770783 3.487351 12 H 2.147765 3.331881 2.710225 2.503835 3.726313 13 H 2.216572 2.643773 2.787846 3.154328 3.779797 14 H 2.205193 2.653918 3.484546 3.751905 4.340437 15 C 2.603238 1.468748 2.962569 4.012449 3.143103 16 H 3.003046 2.062955 2.950750 4.035887 2.758690 17 H 3.490123 2.134021 4.036555 5.074943 4.191137 18 H 2.770270 2.118250 2.840693 3.787585 3.268132 19 O 3.327453 2.783436 3.450276 4.299848 2.726731 20 H 3.782689 3.517059 3.548792 4.276579 2.609595 21 H 3.820140 3.255690 4.181408 4.950771 3.509189 22 O 2.346892 1.276783 3.620126 4.435040 3.802003 23 H 3.213400 1.889394 4.362819 5.262643 4.472147 6 7 8 9 10 6 H 0.000000 7 C 3.487693 0.000000 8 H 4.343320 1.087349 0.000000 9 H 3.807621 1.088253 1.769742 0.000000 10 H 3.706542 1.088250 1.763279 1.768549 0.000000 11 C 2.745328 2.529187 2.755620 3.485213 2.763446 12 H 3.010850 2.733836 3.067121 3.737276 2.518781 13 H 2.561179 3.492500 3.768674 4.344561 3.763352 14 H 3.768994 2.757327 2.536448 3.757415 3.100636 15 C 2.732678 3.868127 4.232948 4.041821 4.700594 16 H 2.764388 4.118584 4.649276 4.025932 4.932636 17 H 3.788897 4.634691 4.798897 4.797560 5.546864 18 H 2.253185 4.243778 4.694456 4.585820 4.893835 19 O 3.993131 3.459371 3.975270 2.737492 4.322015 20 H 4.111885 3.842071 4.515871 3.005675 4.533120 21 H 4.827725 3.620483 3.937564 2.786882 4.518624 22 O 4.043574 2.706547 2.497615 2.912139 3.753392 23 H 4.637354 3.670021 3.420196 3.778308 4.724049 11 12 13 14 15 11 C 0.000000 12 H 1.088703 0.000000 13 H 1.088228 1.765497 0.000000 14 H 1.088050 1.770515 1.775228 0.000000 15 C 3.251246 4.201506 2.997419 3.665369 0.000000 16 H 3.991441 4.820774 3.824717 4.527002 1.094236 17 H 3.953970 4.987444 3.638168 4.130906 1.087748 18 H 3.033999 3.887641 2.461150 3.625168 1.087313 19 O 4.820338 5.462121 5.198772 5.198675 3.123480 20 H 5.326395 5.834299 5.705468 5.828328 3.773904 21 H 5.282139 5.922819 5.777486 5.500880 3.801001 22 O 3.064042 4.007686 3.496410 2.871811 2.383028 23 H 3.825439 4.836979 4.067216 3.575108 2.435966 16 17 18 19 20 16 H 0.000000 17 H 1.774693 0.000000 18 H 1.758522 1.788903 0.000000 19 O 2.493977 3.648415 3.988159 0.000000 20 H 2.987578 4.406111 4.499215 0.962733 0.000000 21 H 3.310365 4.173626 4.746292 0.962883 1.525555 22 O 2.945374 2.545402 3.201343 3.002072 3.888910 23 H 2.995667 2.175666 3.357048 3.269346 4.217929 21 22 23 21 H 0.000000 22 O 3.098190 0.000000 23 H 3.311337 0.972693 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1110011 1.5022576 1.3753548 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0109130251 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 434.9764285575 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32121. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.56D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000533 -0.000335 -0.000796 Rot= 1.000000 -0.000145 0.000366 0.000028 Ang= -0.05 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1546. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1176 973. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1546. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-15 for 692 485. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149913222 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.27589376D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32121. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.74D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.57D-02 3.67D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.45D-04 2.48D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 8.49D-07 1.21D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.56D-09 5.23D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.67D-12 1.51D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.57D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26549 -19.14988 -10.36182 -10.23822 -10.21954 Alpha occ. eigenvalues -- -10.19715 -10.18520 -10.18101 -1.18807 -1.03474 Alpha occ. eigenvalues -- -0.88312 -0.80553 -0.73458 -0.71993 -0.70671 Alpha occ. eigenvalues -- -0.62225 -0.56647 -0.55374 -0.52775 -0.52558 Alpha occ. eigenvalues -- -0.47404 -0.46363 -0.45222 -0.44101 -0.43947 Alpha occ. eigenvalues -- -0.41700 -0.41392 -0.40681 -0.39424 -0.38367 Alpha occ. eigenvalues -- -0.36760 -0.36569 -0.33999 Alpha virt. eigenvalues -- -0.11428 -0.00651 0.02260 0.03705 0.05725 Alpha virt. eigenvalues -- 0.06674 0.07729 0.07948 0.08629 0.09452 Alpha virt. eigenvalues -- 0.10079 0.11001 0.12196 0.13608 0.13698 Alpha virt. eigenvalues -- 0.14445 0.15101 0.15427 0.16224 0.16747 Alpha virt. eigenvalues -- 0.16806 0.19508 0.20393 0.21885 0.23576 Alpha virt. eigenvalues -- 0.24544 0.24996 0.26702 0.27782 0.28939 Alpha virt. eigenvalues -- 0.30006 0.30988 0.32485 0.33253 0.35326 Alpha virt. eigenvalues -- 0.36486 0.37781 0.38274 0.38606 0.38938 Alpha virt. eigenvalues -- 0.39317 0.39509 0.40795 0.42290 0.42958 Alpha virt. eigenvalues -- 0.43453 0.44088 0.44547 0.44764 0.45167 Alpha virt. eigenvalues -- 0.46205 0.46736 0.48028 0.48476 0.49141 Alpha virt. eigenvalues -- 0.50099 0.50896 0.51917 0.53557 0.54362 Alpha virt. eigenvalues -- 0.56878 0.58225 0.59558 0.61371 0.61633 Alpha virt. eigenvalues -- 0.63722 0.64698 0.66538 0.67128 0.69466 Alpha virt. eigenvalues -- 0.71696 0.73355 0.75032 0.75974 0.77793 Alpha virt. eigenvalues -- 0.78532 0.80759 0.81956 0.83663 0.84402 Alpha virt. eigenvalues -- 0.85633 0.88542 0.90236 0.90904 0.92169 Alpha virt. eigenvalues -- 0.92423 0.93738 0.94360 0.95233 0.95892 Alpha virt. eigenvalues -- 0.96482 0.96666 0.98959 1.00040 1.01874 Alpha virt. eigenvalues -- 1.01975 1.04196 1.05905 1.07079 1.08115 Alpha virt. eigenvalues -- 1.09149 1.10326 1.11398 1.13006 1.14292 Alpha virt. eigenvalues -- 1.14613 1.17426 1.17894 1.18800 1.19452 Alpha virt. eigenvalues -- 1.22329 1.23493 1.25622 1.27072 1.27736 Alpha virt. eigenvalues -- 1.28860 1.29131 1.30673 1.30936 1.32780 Alpha virt. eigenvalues -- 1.34821 1.36265 1.37277 1.39316 1.40668 Alpha virt. eigenvalues -- 1.41350 1.43445 1.44618 1.45612 1.47568 Alpha virt. eigenvalues -- 1.49080 1.49674 1.50108 1.50811 1.52020 Alpha virt. eigenvalues -- 1.53191 1.54060 1.56060 1.56871 1.57954 Alpha virt. eigenvalues -- 1.58358 1.59235 1.59988 1.62049 1.64030 Alpha virt. eigenvalues -- 1.69240 1.70336 1.71136 1.74703 1.75174 Alpha virt. eigenvalues -- 1.77930 1.80118 1.83008 1.86066 1.87251 Alpha virt. eigenvalues -- 1.88174 1.89617 1.92781 1.95307 1.97011 Alpha virt. eigenvalues -- 1.98632 2.00007 2.01209 2.04348 2.06186 Alpha virt. eigenvalues -- 2.10590 2.11327 2.13435 2.15151 2.19099 Alpha virt. eigenvalues -- 2.20449 2.23264 2.25602 2.32380 2.36299 Alpha virt. eigenvalues -- 2.37398 2.41489 2.44871 2.47794 2.48122 Alpha virt. eigenvalues -- 2.49383 2.51397 2.52660 2.54962 2.56353 Alpha virt. eigenvalues -- 2.56892 2.60836 2.61304 2.63823 2.65365 Alpha virt. eigenvalues -- 2.66364 2.70185 2.71270 2.72659 2.74344 Alpha virt. eigenvalues -- 2.75878 2.76758 2.78408 2.79329 2.79824 Alpha virt. eigenvalues -- 2.81771 2.83650 2.84930 2.85133 2.86134 Alpha virt. eigenvalues -- 2.87210 2.87766 2.91028 2.91682 2.95161 Alpha virt. eigenvalues -- 2.95727 2.96521 2.98512 2.99031 3.00965 Alpha virt. eigenvalues -- 3.01271 3.02216 3.03905 3.05039 3.06226 Alpha virt. eigenvalues -- 3.07139 3.10360 3.10630 3.12807 3.14044 Alpha virt. eigenvalues -- 3.15481 3.16704 3.18410 3.19666 3.21105 Alpha virt. eigenvalues -- 3.21701 3.23042 3.25295 3.25343 3.26799 Alpha virt. eigenvalues -- 3.27571 3.27813 3.29127 3.29588 3.31223 Alpha virt. eigenvalues -- 3.32084 3.33614 3.34019 3.35320 3.36320 Alpha virt. eigenvalues -- 3.37062 3.37808 3.39048 3.40932 3.42307 Alpha virt. eigenvalues -- 3.43558 3.44447 3.46843 3.47180 3.48369 Alpha virt. eigenvalues -- 3.50332 3.51666 3.53805 3.54658 3.55672 Alpha virt. eigenvalues -- 3.56195 3.56891 3.58254 3.60487 3.61419 Alpha virt. eigenvalues -- 3.62446 3.62991 3.65931 3.67305 3.68589 Alpha virt. eigenvalues -- 3.69153 3.69771 3.71745 3.73018 3.74279 Alpha virt. eigenvalues -- 3.75351 3.76154 3.77792 3.79290 3.82213 Alpha virt. eigenvalues -- 3.82575 3.84970 3.87207 3.89583 3.91315 Alpha virt. eigenvalues -- 3.92583 3.93325 3.94639 3.96292 3.97518 Alpha virt. eigenvalues -- 3.98411 3.99672 4.02196 4.03963 4.04552 Alpha virt. eigenvalues -- 4.05039 4.06895 4.08332 4.09047 4.09509 Alpha virt. eigenvalues -- 4.09802 4.11850 4.12457 4.13220 4.13419 Alpha virt. eigenvalues -- 4.14406 4.14480 4.15023 4.16919 4.18019 Alpha virt. eigenvalues -- 4.18376 4.19332 4.19479 4.21535 4.21992 Alpha virt. eigenvalues -- 4.24253 4.27509 4.27881 4.29072 4.31159 Alpha virt. eigenvalues -- 4.32508 4.36224 4.37530 4.38684 4.41450 Alpha virt. eigenvalues -- 4.44778 4.47238 4.48637 4.48841 4.51197 Alpha virt. eigenvalues -- 4.56897 4.58027 4.59724 4.60057 4.61484 Alpha virt. eigenvalues -- 4.63659 4.64896 4.65694 4.66351 4.67564 Alpha virt. eigenvalues -- 4.68527 4.70662 4.72292 4.72987 4.74789 Alpha virt. eigenvalues -- 4.75711 4.78358 4.79198 4.80100 4.82126 Alpha virt. eigenvalues -- 4.82977 4.85340 4.87122 4.94386 4.96877 Alpha virt. eigenvalues -- 5.04155 5.06270 5.09549 5.13132 5.15100 Alpha virt. eigenvalues -- 5.16758 5.18324 5.19772 5.21590 5.21791 Alpha virt. eigenvalues -- 5.22813 5.25023 5.25505 5.27218 5.30567 Alpha virt. eigenvalues -- 5.31763 5.33534 5.34858 5.35828 5.37993 Alpha virt. eigenvalues -- 5.38648 5.39664 5.42598 5.44789 5.45510 Alpha virt. eigenvalues -- 5.47875 5.51743 5.53476 5.54537 5.57188 Alpha virt. eigenvalues -- 5.58373 5.61126 5.63128 5.65520 5.67370 Alpha virt. eigenvalues -- 5.68821 5.70432 5.70857 5.74617 5.74734 Alpha virt. eigenvalues -- 5.91337 5.99877 6.10150 6.11964 6.37817 Alpha virt. eigenvalues -- 6.40168 6.41607 6.52489 6.53605 6.55260 Alpha virt. eigenvalues -- 6.61680 6.71069 6.73747 6.76827 6.82141 Alpha virt. eigenvalues -- 6.87384 7.02044 7.36111 7.37556 7.39232 Alpha virt. eigenvalues -- 7.44924 7.65750 22.84982 23.10437 23.60185 Alpha virt. eigenvalues -- 23.62178 23.67055 23.83161 43.71875 44.08463 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.965424 0.270558 0.309290 -0.034715 -0.046947 -0.009804 2 C 0.270558 4.880198 -0.024696 0.009387 0.000522 -0.018745 3 C 0.309290 -0.024696 4.913152 0.411121 0.421209 0.402305 4 H -0.034715 0.009387 0.411121 0.558945 -0.018178 -0.019726 5 H -0.046947 0.000522 0.421209 -0.018178 0.541525 -0.019853 6 H -0.009804 -0.018745 0.402305 -0.019726 -0.019853 0.560389 7 C 0.315670 -0.049624 -0.052923 -0.010503 -0.005960 0.008491 8 H -0.005120 -0.022920 0.008449 0.000059 -0.000130 -0.000377 9 H -0.040262 -0.005277 -0.007652 -0.000042 0.003456 -0.000037 10 H -0.042868 0.012744 -0.008734 0.003179 0.000333 0.000115 11 C 0.288788 0.001680 -0.043530 -0.006612 0.007016 -0.008919 12 H -0.038877 0.007241 -0.007831 0.003311 0.000010 -0.000142 13 H -0.020344 -0.004827 -0.009389 0.000020 -0.000142 0.003203 14 H -0.028303 -0.005649 0.008531 -0.000096 -0.000351 -0.000083 15 C -0.043490 0.322337 -0.008314 -0.000036 -0.003092 0.004449 16 H -0.008152 -0.015904 0.001116 0.000131 -0.000434 -0.002135 17 H 0.007171 -0.025485 0.000296 0.000009 -0.000083 0.000237 18 H 0.011643 -0.040916 -0.008065 0.000137 0.000299 -0.001206 19 O -0.007606 0.020603 -0.009602 0.000164 0.009621 0.000164 20 H 0.001452 -0.002166 0.000376 -0.000026 -0.000584 0.000010 21 H 0.000081 -0.002315 0.000641 -0.000019 -0.000380 -0.000015 22 O -0.072551 0.420816 0.002356 -0.000171 0.000231 -0.000088 23 H 0.012059 -0.032672 -0.000619 0.000031 -0.000018 -0.000009 7 8 9 10 11 12 1 C 0.315670 -0.005120 -0.040262 -0.042868 0.288788 -0.038877 2 C -0.049624 -0.022920 -0.005277 0.012744 0.001680 0.007241 3 C -0.052923 0.008449 -0.007652 -0.008734 -0.043530 -0.007831 4 H -0.010503 0.000059 -0.000042 0.003179 -0.006612 0.003311 5 H -0.005960 -0.000130 0.003456 0.000333 0.007016 0.000010 6 H 0.008491 -0.000377 -0.000037 0.000115 -0.008919 -0.000142 7 C 4.930071 0.400896 0.403875 0.416198 -0.047706 -0.008486 8 H 0.400896 0.553310 -0.019377 -0.019213 -0.008107 -0.000101 9 H 0.403875 -0.019377 0.553728 -0.016910 0.006665 -0.000045 10 H 0.416198 -0.019213 -0.016910 0.558999 -0.008307 0.002783 11 C -0.047706 -0.008107 0.006665 -0.008307 4.904303 0.412832 12 H -0.008486 -0.000101 -0.000045 0.002783 0.412832 0.552911 13 H 0.008780 -0.000069 -0.000343 0.000034 0.406189 -0.018409 14 H -0.008091 0.003851 -0.000146 -0.000100 0.410033 -0.017410 15 C 0.002942 -0.001045 0.002614 -0.000047 -0.007334 -0.000254 16 H 0.000149 -0.000014 -0.000311 -0.000030 0.001824 -0.000024 17 H -0.000506 0.000000 -0.000010 0.000017 -0.000828 0.000043 18 H 0.000672 -0.000013 -0.000114 -0.000040 -0.001167 0.000049 19 O -0.015377 0.000002 0.021824 0.000428 -0.000304 -0.000001 20 H -0.000638 -0.000006 0.000353 0.000009 0.000002 -0.000001 21 H -0.000608 0.000033 0.000522 0.000007 0.000016 -0.000001 22 O 0.002455 0.005757 -0.000077 0.000135 -0.005430 -0.000025 23 H -0.000732 -0.000178 -0.000199 0.000006 -0.000160 0.000056 13 14 15 16 17 18 1 C -0.020344 -0.028303 -0.043490 -0.008152 0.007171 0.011643 2 C -0.004827 -0.005649 0.322337 -0.015904 -0.025485 -0.040916 3 C -0.009389 0.008531 -0.008314 0.001116 0.000296 -0.008065 4 H 0.000020 -0.000096 -0.000036 0.000131 0.000009 0.000137 5 H -0.000142 -0.000351 -0.003092 -0.000434 -0.000083 0.000299 6 H 0.003203 -0.000083 0.004449 -0.002135 0.000237 -0.001206 7 C 0.008780 -0.008091 0.002942 0.000149 -0.000506 0.000672 8 H -0.000069 0.003851 -0.001045 -0.000014 0.000000 -0.000013 9 H -0.000343 -0.000146 0.002614 -0.000311 -0.000010 -0.000114 10 H 0.000034 -0.000100 -0.000047 -0.000030 0.000017 -0.000040 11 C 0.406189 0.410033 -0.007334 0.001824 -0.000828 -0.001167 12 H -0.018409 -0.017410 -0.000254 -0.000024 0.000043 0.000049 13 H 0.534051 -0.015848 -0.002867 0.000065 -0.000088 0.000776 14 H -0.015848 0.525741 0.001805 -0.000037 0.000015 -0.000217 15 C -0.002867 0.001805 4.809246 0.377800 0.403409 0.408914 16 H 0.000065 -0.000037 0.377800 0.500103 -0.010615 -0.010688 17 H -0.000088 0.000015 0.403409 -0.010615 0.529361 -0.016352 18 H 0.000776 -0.000217 0.408914 -0.010688 -0.016352 0.518001 19 O -0.000001 -0.000006 -0.014288 0.015252 -0.000506 0.000885 20 H 0.000000 0.000000 0.000573 -0.000943 0.000011 -0.000043 21 H -0.000000 -0.000000 0.001507 -0.001014 -0.000024 -0.000041 22 O 0.000399 0.003240 -0.046562 -0.000211 -0.005525 0.002824 23 H -0.000004 -0.000427 -0.011298 0.000560 0.006083 0.000532 19 20 21 22 23 1 C -0.007606 0.001452 0.000081 -0.072551 0.012059 2 C 0.020603 -0.002166 -0.002315 0.420816 -0.032672 3 C -0.009602 0.000376 0.000641 0.002356 -0.000619 4 H 0.000164 -0.000026 -0.000019 -0.000171 0.000031 5 H 0.009621 -0.000584 -0.000380 0.000231 -0.000018 6 H 0.000164 0.000010 -0.000015 -0.000088 -0.000009 7 C -0.015377 -0.000638 -0.000608 0.002455 -0.000732 8 H 0.000002 -0.000006 0.000033 0.005757 -0.000178 9 H 0.021824 0.000353 0.000522 -0.000077 -0.000199 10 H 0.000428 0.000009 0.000007 0.000135 0.000006 11 C -0.000304 0.000002 0.000016 -0.005430 -0.000160 12 H -0.000001 -0.000001 -0.000001 -0.000025 0.000056 13 H -0.000001 0.000000 -0.000000 0.000399 -0.000004 14 H -0.000006 0.000000 -0.000000 0.003240 -0.000427 15 C -0.014288 0.000573 0.001507 -0.046562 -0.011298 16 H 0.015252 -0.000943 -0.001014 -0.000211 0.000560 17 H -0.000506 0.000011 -0.000024 -0.005525 0.006083 18 H 0.000885 -0.000043 -0.000041 0.002824 0.000532 19 O 7.778222 0.313635 0.312934 -0.006492 0.000536 20 H 0.313635 0.471311 -0.013118 0.000408 -0.000002 21 H 0.312934 -0.013118 0.465231 0.001570 -0.000202 22 O -0.006492 0.000408 0.001570 7.502159 0.322335 23 H 0.000536 -0.000002 -0.000202 0.322335 0.435255 Mulliken charges: 1 1 C 0.216902 2 C 0.305110 3 C -0.297486 4 H 0.103631 5 H 0.111930 6 H 0.101776 7 C -0.289046 8 H 0.104311 9 H 0.097764 10 H 0.101263 11 C -0.300944 12 H 0.112372 13 H 0.118814 14 H 0.123549 15 C -0.196971 16 H 0.153516 17 H 0.113370 18 H 0.134131 19 O -0.420088 20 H 0.229387 21 H 0.235196 22 O -0.127553 23 H 0.269065 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.216902 2 C 0.305110 3 C 0.019851 7 C 0.014293 11 C 0.053791 15 C 0.204046 19 O 0.044496 22 O 0.141512 APT charges: 1 1 C 0.154619 2 C 0.067880 3 C -0.993069 4 H 0.426532 5 H 0.273291 6 H 0.332200 7 C -1.025666 8 H 0.366622 9 H 0.251716 10 H 0.428625 11 C -1.098067 12 H 0.427520 13 H 0.347920 14 H 0.383911 15 C -0.951582 16 H 0.307356 17 H 0.533801 18 H 0.347037 19 O -1.124804 20 H 0.574225 21 H 0.587028 22 O -0.350201 23 H 0.733107 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.154619 2 C 0.067880 3 C 0.038954 7 C 0.021297 11 C 0.061285 15 C 0.236612 19 O 0.036448 22 O 0.382906 Electronic spatial extent (au): = 1122.5365 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5100 Y= -4.1956 Z= -0.8227 Tot= 4.5343 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8519 YY= -34.3963 ZZ= -43.2252 XY= -0.2573 XZ= 2.4374 YZ= 3.6381 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6392 YY= 3.0949 ZZ= -5.7340 XY= -0.2573 XZ= 2.4374 YZ= 3.6381 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5050 YYY= -18.6662 ZZZ= 12.7049 XYY= 3.5227 XXY= 8.6331 XXZ= -0.6516 XZZ= -5.6056 YZZ= -7.6187 YYZ= -5.2570 XYZ= -5.2531 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -386.4166 YYYY= -394.3022 ZZZZ= -326.7694 XXXY= -61.9364 XXXZ= 14.3935 YYYX= -47.2474 YYYZ= 39.7542 ZZZX= 3.2022 ZZZY= 17.7298 XXYY= -181.0441 XXZZ= -125.8048 YYZZ= -113.4888 XXYZ= 13.4098 YYXZ= 5.5468 ZZXY= -13.2638 N-N= 4.349764285575D+02 E-N=-1.762856336423D+03 KE= 3.861009140337D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.348 4.814 114.291 1.354 3.093 116.618 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32121. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000719 -0.000003730 -0.000002473 2 6 -0.000016508 0.000012942 0.000021606 3 6 -0.000026345 0.000017756 0.000034543 4 1 -0.000002228 -0.000050984 0.000016864 5 1 0.000036779 0.000039129 -0.000033079 6 1 -0.000075014 0.000012893 -0.000048226 7 6 0.000004276 0.000006212 -0.000019179 8 1 0.000028210 0.000021173 0.000020740 9 1 0.000036252 -0.000009829 -0.000029998 10 1 -0.000012055 -0.000010271 0.000002777 11 6 0.000017942 -0.000002031 0.000008930 12 1 -0.000005480 -0.000020464 -0.000021667 13 1 -0.000022706 0.000042053 0.000019218 14 1 -0.000000171 -0.000022870 0.000061535 15 6 -0.000067281 -0.000060556 0.000245001 16 1 0.000358479 0.000009160 -0.000054953 17 1 -0.000108636 0.000184920 0.000075233 18 1 -0.000152506 -0.000148574 -0.000280314 19 8 -0.000272875 0.000150079 -0.000101985 20 1 0.000197750 -0.000285090 -0.000175970 21 1 0.000102647 0.000112816 0.000274488 22 8 -0.000001708 -0.000001559 -0.000010484 23 1 -0.000018102 0.000006825 -0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358479 RMS 0.000105247 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 60 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09930 NET REACTION COORDINATE UP TO THIS POINT = 5.99203 # OF POINTS ALONG THE PATH = 60 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478001 0.540981 -0.099355 2 6 0 0.127590 -0.896715 -0.241834 3 6 0 0.019366 1.108217 1.250543 4 1 0 0.333977 2.148544 1.306939 5 1 0 -1.064051 1.071903 1.339929 6 1 0 0.460700 0.583038 2.094959 7 6 0 -0.068580 1.382624 -1.258465 8 1 0 0.293531 1.031897 -2.221885 9 1 0 -1.156608 1.362520 -1.262821 10 1 0 0.260537 2.411125 -1.123850 11 6 0 2.040803 0.531716 -0.153110 12 1 0 2.365218 1.564115 -0.034254 13 1 0 2.475243 -0.059494 0.650534 14 1 0 2.400648 0.158330 -1.109628 15 6 0 0.069784 -1.832342 0.889058 16 1 0 -0.899956 -1.676914 1.370194 17 1 0 0.143065 -2.869845 0.571343 18 1 0 0.837518 -1.601847 1.623758 19 8 0 -2.633760 -0.630730 -0.102466 20 1 0 -3.220867 -0.071391 0.416223 21 1 0 -3.033173 -0.661247 -0.977935 22 8 0 -0.041488 -1.317261 -1.435352 23 1 0 -0.187499 -2.277223 -1.492524 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486626 0.000000 3 C 1.534381 2.501729 0.000000 4 H 2.140715 3.422702 1.088320 0.000000 5 H 2.175164 2.792389 1.087704 1.764859 0.000000 6 H 2.194785 2.785898 1.087947 1.757226 1.770290 7 C 1.533183 2.503479 2.525501 2.707394 2.799851 8 H 2.186359 2.769058 3.484070 3.701505 3.811974 9 H 2.168070 2.792082 2.786500 3.073002 2.620560 10 H 2.143437 3.425994 2.719095 2.446033 3.101331 11 C 1.563754 2.389283 2.527608 2.767513 3.487275 12 H 2.147704 3.332530 2.713221 2.503257 3.727002 13 H 2.216277 2.647402 2.784761 3.145046 3.779144 14 H 2.205368 2.651976 3.484709 3.751250 4.340402 15 C 2.603126 1.468897 2.963124 4.011468 3.150160 16 H 2.996231 2.064751 2.935375 4.020040 2.753877 17 H 3.492241 2.134183 4.037522 5.075605 4.193474 18 H 2.773099 2.116989 2.855365 3.797283 3.293245 19 O 3.325052 2.777629 3.448716 4.303284 2.728268 20 H 3.784500 3.510892 3.547770 4.284671 2.610021 21 H 3.813869 3.253877 4.173141 4.945026 3.500535 22 O 2.346875 1.276688 3.619486 4.435419 3.802095 23 H 3.213423 1.889262 4.362157 5.262732 4.473006 6 7 8 9 10 6 H 0.000000 7 C 3.487826 0.000000 8 H 4.343335 1.087342 0.000000 9 H 3.807619 1.088222 1.769751 0.000000 10 H 3.707115 1.088234 1.763247 1.768384 0.000000 11 C 2.748303 2.528904 2.753720 3.484987 2.764754 12 H 3.020472 2.730386 3.059555 3.735409 2.516810 13 H 2.560780 3.492137 3.768528 4.344352 3.762622 14 H 3.770033 2.760097 2.537751 3.758671 3.107308 15 C 2.727833 3.868722 4.234607 4.042495 4.700554 16 H 2.735700 4.118472 4.654579 4.029492 4.927380 17 H 3.787439 4.634273 4.800870 4.792309 5.547623 18 H 2.266659 4.246798 4.692707 4.593076 4.897571 19 O 3.984669 3.459780 3.978102 2.738878 4.321234 20 H 4.098825 3.854304 4.530767 3.022657 4.544765 21 H 4.816438 3.611776 3.934604 2.774580 4.506583 22 O 4.040597 2.705810 2.499883 2.907660 3.753547 23 H 4.633713 3.669252 3.422519 3.773549 4.724116 11 12 13 14 15 11 C 0.000000 12 H 1.088678 0.000000 13 H 1.088169 1.765544 0.000000 14 H 1.088041 1.770288 1.775157 0.000000 15 C 3.249585 4.202077 2.997686 3.659296 0.000000 16 H 3.980775 4.810209 3.811290 4.517923 1.093638 17 H 3.961926 4.996470 3.652862 4.134270 1.087531 18 H 3.026094 3.886668 2.451155 3.607353 1.087349 19 O 4.817197 5.460017 5.195694 5.194444 3.120279 20 H 5.326636 5.837993 5.700940 5.829445 3.762035 21 H 5.277190 5.914846 5.775524 5.496859 3.805978 22 O 3.065746 4.007199 3.502404 2.871844 2.383395 23 H 3.827467 4.837231 4.074460 3.574498 2.436401 16 17 18 19 20 16 H 0.000000 17 H 1.774581 0.000000 18 H 1.757483 1.788200 0.000000 19 O 2.503858 3.630208 3.996584 0.000000 20 H 2.978992 4.378521 4.502324 0.962597 0.000000 21 H 3.331052 4.167332 4.757708 0.962761 1.525397 22 O 2.955911 2.543895 3.195590 2.994626 3.884453 23 H 3.010502 2.172561 3.349330 3.259968 4.208365 21 22 23 21 H 0.000000 22 O 3.096735 0.000000 23 H 3.312709 0.972685 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1129717 1.5026707 1.3766330 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.0933792638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.0588831787 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.60D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000568 -0.000379 -0.001026 Rot= 1.000000 -0.000085 0.000474 0.000015 Ang= -0.06 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7188912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1154 878. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1534. Iteration 1 A^-1*A deviation from orthogonality is 1.44D-15 for 1426 128. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.149936551 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26698015D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26552 -19.14991 -10.36185 -10.23820 -10.21957 Alpha occ. eigenvalues -- -10.19710 -10.18517 -10.18102 -1.18811 -1.03484 Alpha occ. eigenvalues -- -0.88311 -0.80554 -0.73460 -0.71993 -0.70674 Alpha occ. eigenvalues -- -0.62223 -0.56657 -0.55385 -0.52775 -0.52561 Alpha occ. eigenvalues -- -0.47403 -0.46368 -0.45230 -0.44102 -0.43940 Alpha occ. eigenvalues -- -0.41718 -0.41390 -0.40680 -0.39427 -0.38365 Alpha occ. eigenvalues -- -0.36760 -0.36572 -0.34006 Alpha virt. eigenvalues -- -0.11426 -0.00649 0.02262 0.03703 0.05712 Alpha virt. eigenvalues -- 0.06663 0.07727 0.07965 0.08644 0.09379 Alpha virt. eigenvalues -- 0.10127 0.10983 0.12219 0.13575 0.13743 Alpha virt. eigenvalues -- 0.14454 0.15103 0.15428 0.16274 0.16702 Alpha virt. eigenvalues -- 0.16768 0.19563 0.20435 0.21894 0.23585 Alpha virt. eigenvalues -- 0.24536 0.24981 0.26759 0.27791 0.28891 Alpha virt. eigenvalues -- 0.29985 0.31012 0.32492 0.33280 0.35278 Alpha virt. eigenvalues -- 0.36415 0.37826 0.38265 0.38618 0.38945 Alpha virt. eigenvalues -- 0.39319 0.39525 0.40862 0.42286 0.42951 Alpha virt. eigenvalues -- 0.43503 0.44075 0.44584 0.44755 0.45112 Alpha virt. eigenvalues -- 0.46224 0.46767 0.47968 0.48486 0.49137 Alpha virt. eigenvalues -- 0.50138 0.50899 0.51865 0.53441 0.54365 Alpha virt. eigenvalues -- 0.56897 0.58189 0.59591 0.61456 0.61803 Alpha virt. eigenvalues -- 0.63841 0.64520 0.66443 0.67232 0.69348 Alpha virt. eigenvalues -- 0.71763 0.73380 0.75037 0.76099 0.77822 Alpha virt. eigenvalues -- 0.78566 0.80718 0.82075 0.83523 0.84471 Alpha virt. eigenvalues -- 0.85823 0.88568 0.90263 0.90951 0.92047 Alpha virt. eigenvalues -- 0.92405 0.93717 0.94430 0.95320 0.96010 Alpha virt. eigenvalues -- 0.96465 0.96717 0.98958 0.99997 1.01912 Alpha virt. eigenvalues -- 1.02039 1.04143 1.05922 1.07114 1.08048 Alpha virt. eigenvalues -- 1.09204 1.10217 1.11443 1.12989 1.14237 Alpha virt. eigenvalues -- 1.14611 1.17416 1.17992 1.18802 1.19388 Alpha virt. eigenvalues -- 1.22336 1.23583 1.25686 1.27030 1.27718 Alpha virt. eigenvalues -- 1.28876 1.29224 1.30660 1.30909 1.32827 Alpha virt. eigenvalues -- 1.34897 1.36380 1.37321 1.39406 1.40754 Alpha virt. eigenvalues -- 1.41353 1.43501 1.44626 1.45648 1.47503 Alpha virt. eigenvalues -- 1.49042 1.49775 1.50207 1.50819 1.51971 Alpha virt. eigenvalues -- 1.53121 1.54062 1.56041 1.56907 1.57956 Alpha virt. eigenvalues -- 1.58367 1.59211 1.59979 1.62041 1.63908 Alpha virt. eigenvalues -- 1.69083 1.70413 1.71252 1.74569 1.75182 Alpha virt. eigenvalues -- 1.78024 1.80196 1.83197 1.86133 1.87201 Alpha virt. eigenvalues -- 1.88138 1.89439 1.92794 1.95450 1.97062 Alpha virt. eigenvalues -- 1.98744 2.00053 2.01103 2.04350 2.06228 Alpha virt. eigenvalues -- 2.10610 2.11185 2.13429 2.15146 2.19011 Alpha virt. eigenvalues -- 2.20290 2.23235 2.25497 2.32397 2.36439 Alpha virt. eigenvalues -- 2.37420 2.41572 2.44995 2.47895 2.48242 Alpha virt. eigenvalues -- 2.49350 2.51427 2.52631 2.55087 2.56152 Alpha virt. eigenvalues -- 2.56879 2.60710 2.61299 2.63756 2.65246 Alpha virt. eigenvalues -- 2.66331 2.70154 2.71766 2.72871 2.74214 Alpha virt. eigenvalues -- 2.76037 2.76918 2.78490 2.79245 2.79853 Alpha virt. eigenvalues -- 2.81775 2.83585 2.84951 2.85169 2.86045 Alpha virt. eigenvalues -- 2.87144 2.87683 2.91003 2.91697 2.95218 Alpha virt. eigenvalues -- 2.95756 2.96619 2.98504 2.98951 3.00800 Alpha virt. eigenvalues -- 3.01386 3.02197 3.03942 3.04978 3.06263 Alpha virt. eigenvalues -- 3.07150 3.10301 3.10722 3.12826 3.14055 Alpha virt. eigenvalues -- 3.15523 3.16725 3.18353 3.19549 3.21106 Alpha virt. eigenvalues -- 3.21718 3.23202 3.25331 3.25367 3.26803 Alpha virt. eigenvalues -- 3.27640 3.27865 3.29107 3.29565 3.31227 Alpha virt. eigenvalues -- 3.32209 3.33567 3.34125 3.35314 3.36324 Alpha virt. eigenvalues -- 3.37100 3.37793 3.39018 3.41066 3.42334 Alpha virt. eigenvalues -- 3.43500 3.44366 3.47025 3.47175 3.48353 Alpha virt. eigenvalues -- 3.50343 3.51676 3.53845 3.54661 3.55623 Alpha virt. eigenvalues -- 3.56236 3.57041 3.58250 3.60385 3.61310 Alpha virt. eigenvalues -- 3.62413 3.63017 3.65983 3.67308 3.68619 Alpha virt. eigenvalues -- 3.69175 3.69773 3.71786 3.73119 3.74109 Alpha virt. eigenvalues -- 3.75384 3.76127 3.77759 3.79261 3.82277 Alpha virt. eigenvalues -- 3.82649 3.84892 3.87202 3.89675 3.91232 Alpha virt. eigenvalues -- 3.92719 3.93287 3.94628 3.96265 3.97796 Alpha virt. eigenvalues -- 3.98270 3.99821 4.02254 4.04114 4.04522 Alpha virt. eigenvalues -- 4.05140 4.06979 4.08311 4.09168 4.09520 Alpha virt. eigenvalues -- 4.09839 4.11934 4.12493 4.13353 4.13504 Alpha virt. eigenvalues -- 4.14327 4.14475 4.14968 4.16903 4.18076 Alpha virt. eigenvalues -- 4.18416 4.19313 4.19528 4.21630 4.21839 Alpha virt. eigenvalues -- 4.24211 4.27554 4.28054 4.28911 4.31176 Alpha virt. eigenvalues -- 4.32603 4.36161 4.37651 4.38744 4.41369 Alpha virt. eigenvalues -- 4.44798 4.47206 4.48567 4.48913 4.51180 Alpha virt. eigenvalues -- 4.56918 4.58092 4.59733 4.60160 4.61542 Alpha virt. eigenvalues -- 4.63743 4.64891 4.65664 4.66422 4.67516 Alpha virt. eigenvalues -- 4.68600 4.70510 4.72344 4.72922 4.74704 Alpha virt. eigenvalues -- 4.75782 4.78340 4.79304 4.80009 4.82241 Alpha virt. eigenvalues -- 4.82958 4.85491 4.87118 4.94480 4.96770 Alpha virt. eigenvalues -- 5.04111 5.06168 5.09521 5.13241 5.15088 Alpha virt. eigenvalues -- 5.16677 5.18274 5.19774 5.21606 5.21791 Alpha virt. eigenvalues -- 5.22797 5.25107 5.25539 5.27097 5.30544 Alpha virt. eigenvalues -- 5.31774 5.33611 5.34802 5.35914 5.37969 Alpha virt. eigenvalues -- 5.38669 5.39550 5.42654 5.44967 5.45508 Alpha virt. eigenvalues -- 5.47870 5.51457 5.53467 5.54583 5.57241 Alpha virt. eigenvalues -- 5.58366 5.61171 5.63186 5.65550 5.67462 Alpha virt. eigenvalues -- 5.68821 5.70350 5.70842 5.74592 5.74643 Alpha virt. eigenvalues -- 5.91366 5.99984 6.10144 6.12046 6.37805 Alpha virt. eigenvalues -- 6.40211 6.41654 6.52438 6.53564 6.55381 Alpha virt. eigenvalues -- 6.61563 6.71071 6.73826 6.76837 6.82173 Alpha virt. eigenvalues -- 6.87455 7.02058 7.36179 7.37638 7.39369 Alpha virt. eigenvalues -- 7.44979 7.65693 22.84974 23.10596 23.60424 Alpha virt. eigenvalues -- 23.62173 23.67321 23.83196 43.71882 44.08586 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.966389 0.270612 0.309163 -0.034454 -0.046980 -0.009906 2 C 0.270612 4.879392 -0.024923 0.009326 0.000514 -0.018874 3 C 0.309163 -0.024923 4.913477 0.410987 0.421230 0.402282 4 H -0.034454 0.009326 0.410987 0.558810 -0.018157 -0.019601 5 H -0.046980 0.000514 0.421230 -0.018157 0.541764 -0.019940 6 H -0.009906 -0.018874 0.402282 -0.019601 -0.019940 0.560136 7 C 0.314847 -0.049462 -0.052780 -0.010574 -0.006074 0.008502 8 H -0.005059 -0.022920 0.008462 0.000056 -0.000127 -0.000377 9 H -0.039991 -0.005289 -0.007821 -0.000002 0.003539 -0.000046 10 H -0.042785 0.012703 -0.008687 0.003186 0.000332 0.000113 11 C 0.288831 0.001612 -0.043641 -0.006613 0.006985 -0.008866 12 H -0.038881 0.007239 -0.007855 0.003304 0.000007 -0.000122 13 H -0.020122 -0.004938 -0.009421 0.000010 -0.000143 0.003209 14 H -0.028507 -0.005516 0.008538 -0.000092 -0.000351 -0.000087 15 C -0.044203 0.323945 -0.007521 -0.000028 -0.003184 0.004774 16 H -0.008468 -0.016304 0.001116 0.000133 -0.000413 -0.002294 17 H 0.007311 -0.025352 0.000274 0.000009 -0.000083 0.000239 18 H 0.011424 -0.040539 -0.007955 0.000123 0.000311 -0.001217 19 O -0.007856 0.020260 -0.009698 0.000174 0.009812 0.000151 20 H 0.001467 -0.002105 0.000362 -0.000026 -0.000538 0.000012 21 H 0.000186 -0.002361 0.000630 -0.000019 -0.000374 -0.000015 22 O -0.072878 0.420691 0.002373 -0.000171 0.000228 -0.000087 23 H 0.012141 -0.032600 -0.000620 0.000031 -0.000018 -0.000009 7 8 9 10 11 12 1 C 0.314847 -0.005059 -0.039991 -0.042785 0.288831 -0.038881 2 C -0.049462 -0.022920 -0.005289 0.012703 0.001612 0.007239 3 C -0.052780 0.008462 -0.007821 -0.008687 -0.043641 -0.007855 4 H -0.010574 0.000056 -0.000002 0.003186 -0.006613 0.003304 5 H -0.006074 -0.000127 0.003539 0.000332 0.006985 0.000007 6 H 0.008502 -0.000377 -0.000046 0.000113 -0.008866 -0.000122 7 C 4.930469 0.400832 0.404079 0.416256 -0.047756 -0.008498 8 H 0.400832 0.553318 -0.019357 -0.019202 -0.008130 -0.000113 9 H 0.404079 -0.019357 0.553540 -0.016982 0.006659 -0.000039 10 H 0.416256 -0.019202 -0.016982 0.558914 -0.008369 0.002797 11 C -0.047756 -0.008130 0.006659 -0.008369 4.904279 0.412852 12 H -0.008498 -0.000113 -0.000039 0.002797 0.412852 0.552997 13 H 0.008788 -0.000068 -0.000344 0.000034 0.406235 -0.018444 14 H -0.008037 0.003854 -0.000150 -0.000092 0.409974 -0.017403 15 C 0.003185 -0.001053 0.002506 -0.000059 -0.007388 -0.000233 16 H 0.000112 -0.000014 -0.000288 -0.000029 0.001847 -0.000026 17 H -0.000512 -0.000000 -0.000009 0.000017 -0.000807 0.000042 18 H 0.000661 -0.000012 -0.000113 -0.000039 -0.001109 0.000050 19 O -0.015275 0.000016 0.021574 0.000419 -0.000308 -0.000001 20 H -0.000617 -0.000006 0.000323 0.000009 0.000001 -0.000001 21 H -0.000621 0.000034 0.000520 0.000006 0.000017 -0.000001 22 O 0.002639 0.005705 -0.000097 0.000136 -0.005412 -0.000027 23 H -0.000749 -0.000177 -0.000200 0.000006 -0.000158 0.000056 13 14 15 16 17 18 1 C -0.020122 -0.028507 -0.044203 -0.008468 0.007311 0.011424 2 C -0.004938 -0.005516 0.323945 -0.016304 -0.025352 -0.040539 3 C -0.009421 0.008538 -0.007521 0.001116 0.000274 -0.007955 4 H 0.000010 -0.000092 -0.000028 0.000133 0.000009 0.000123 5 H -0.000143 -0.000351 -0.003184 -0.000413 -0.000083 0.000311 6 H 0.003209 -0.000087 0.004774 -0.002294 0.000239 -0.001217 7 C 0.008788 -0.008037 0.003185 0.000112 -0.000512 0.000661 8 H -0.000068 0.003854 -0.001053 -0.000014 -0.000000 -0.000012 9 H -0.000344 -0.000150 0.002506 -0.000288 -0.000009 -0.000113 10 H 0.000034 -0.000092 -0.000059 -0.000029 0.000017 -0.000039 11 C 0.406235 0.409974 -0.007388 0.001847 -0.000807 -0.001109 12 H -0.018444 -0.017403 -0.000233 -0.000026 0.000042 0.000050 13 H 0.534276 -0.015827 -0.002987 0.000071 -0.000082 0.000801 14 H -0.015827 0.525741 0.001839 -0.000038 0.000013 -0.000224 15 C -0.002987 0.001839 4.804993 0.379522 0.403238 0.408388 16 H 0.000071 -0.000038 0.379522 0.500572 -0.010705 -0.010840 17 H -0.000082 0.000013 0.403238 -0.010705 0.530320 -0.016263 18 H 0.000801 -0.000224 0.408388 -0.010840 -0.016263 0.517333 19 O -0.000001 -0.000006 -0.012926 0.014372 -0.000579 0.000904 20 H 0.000000 0.000000 0.000445 -0.000910 0.000014 -0.000044 21 H -0.000000 -0.000000 0.001426 -0.000956 -0.000022 -0.000042 22 O 0.000402 0.003230 -0.046600 -0.000068 -0.005625 0.002794 23 H -0.000004 -0.000427 -0.011464 0.000560 0.006137 0.000537 19 20 21 22 23 1 C -0.007856 0.001467 0.000186 -0.072878 0.012141 2 C 0.020260 -0.002105 -0.002361 0.420691 -0.032600 3 C -0.009698 0.000362 0.000630 0.002373 -0.000620 4 H 0.000174 -0.000026 -0.000019 -0.000171 0.000031 5 H 0.009812 -0.000538 -0.000374 0.000228 -0.000018 6 H 0.000151 0.000012 -0.000015 -0.000087 -0.000009 7 C -0.015275 -0.000617 -0.000621 0.002639 -0.000749 8 H 0.000016 -0.000006 0.000034 0.005705 -0.000177 9 H 0.021574 0.000323 0.000520 -0.000097 -0.000200 10 H 0.000419 0.000009 0.000006 0.000136 0.000006 11 C -0.000308 0.000001 0.000017 -0.005412 -0.000158 12 H -0.000001 -0.000001 -0.000001 -0.000027 0.000056 13 H -0.000001 0.000000 -0.000000 0.000402 -0.000004 14 H -0.000006 0.000000 -0.000000 0.003230 -0.000427 15 C -0.012926 0.000445 0.001426 -0.046600 -0.011464 16 H 0.014372 -0.000910 -0.000956 -0.000068 0.000560 17 H -0.000579 0.000014 -0.000022 -0.005625 0.006137 18 H 0.000904 -0.000044 -0.000042 0.002794 0.000537 19 O 7.778481 0.313641 0.313011 -0.006599 0.000582 20 H 0.313641 0.471487 -0.013209 0.000420 -0.000003 21 H 0.313011 -0.013209 0.465247 0.001565 -0.000209 22 O -0.006599 0.000420 0.001565 7.502033 0.322366 23 H 0.000582 -0.000003 -0.000209 0.322366 0.435250 Mulliken charges: 1 1 C 0.217718 2 C 0.304889 3 C -0.297973 4 H 0.103588 5 H 0.111661 6 H 0.102020 7 C -0.289417 8 H 0.104334 9 H 0.097986 10 H 0.101316 11 C -0.300734 12 H 0.112302 13 H 0.118552 14 H 0.123568 15 C -0.196615 16 H 0.153047 17 H 0.112426 18 H 0.135069 19 O -0.420150 20 H 0.229275 21 H 0.235188 22 O -0.127020 23 H 0.268971 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217718 2 C 0.304889 3 C 0.019295 7 C 0.014219 11 C 0.053688 15 C 0.203927 19 O 0.044312 22 O 0.141951 Electronic spatial extent (au): = 1121.9678 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5191 Y= -4.1856 Z= -0.7972 Tot= 4.5235 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8326 YY= -34.4826 ZZ= -43.1689 XY= -0.2604 XZ= 2.3695 YZ= 3.5711 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6621 YY= 3.0121 ZZ= -5.6742 XY= -0.2604 XZ= 2.3695 YZ= 3.5711 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5116 YYY= -18.4960 ZZZ= 12.7872 XYY= 3.6760 XXY= 8.6264 XXZ= -0.3563 XZZ= -5.7667 YZZ= -7.6377 YYZ= -5.1612 XYZ= -5.1003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -385.4513 YYYY= -394.6614 ZZZZ= -326.8243 XXXY= -62.0222 XXXZ= 13.3776 YYYX= -47.3979 YYYZ= 39.6415 ZZZX= 2.9606 ZZZY= 17.6612 XXYY= -181.5057 XXZZ= -125.2255 YYZZ= -113.4927 XXYZ= 12.7833 YYXZ= 5.3801 ZZXY= -13.3348 N-N= 4.350588831787D+02 E-N=-1.763022306876D+03 KE= 3.861026758753D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.338 4.787 114.158 1.377 3.071 116.689 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32125. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000756 -0.000001532 -0.000000998 2 6 -0.000012412 0.000005221 0.000006938 3 6 -0.000017304 0.000008577 0.000009378 4 1 0.000005227 -0.000021304 0.000009934 5 1 0.000007916 0.000029199 -0.000027055 6 1 -0.000049986 -0.000001617 -0.000019661 7 6 0.000008556 0.000001455 -0.000009494 8 1 0.000024421 0.000009256 0.000005579 9 1 0.000018403 -0.000002695 -0.000022557 10 1 0.000000973 -0.000000899 0.000001508 11 6 0.000008594 -0.000003884 0.000010425 12 1 -0.000001884 -0.000012219 -0.000009178 13 1 -0.000013034 0.000022865 0.000017288 14 1 0.000001456 -0.000018511 0.000037853 15 6 -0.000032818 -0.000031555 0.000108772 16 1 0.000179524 0.000022630 -0.000001120 17 1 -0.000075721 0.000094135 0.000034244 18 1 -0.000053778 -0.000081832 -0.000143353 19 8 -0.000165397 0.000088449 -0.000064624 20 1 0.000124352 -0.000205781 -0.000100895 21 1 0.000068520 0.000093762 0.000164994 22 8 -0.000005094 -0.000000348 -0.000005929 23 1 -0.000019760 0.000006630 -0.000002048 ------------------------------------------------------------------- Cartesian Forces: Max 0.000205781 RMS 0.000060416 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 61 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09913 NET REACTION COORDINATE UP TO THIS POINT = 6.09116 # OF POINTS ALONG THE PATH = 61 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477566 0.541101 -0.099538 2 6 0 0.125357 -0.896261 -0.242380 3 6 0 0.016282 1.109044 1.249163 4 1 0 0.337096 2.147309 1.308870 5 1 0 -1.067827 1.079294 1.333043 6 1 0 0.450226 0.579519 2.094720 7 6 0 -0.065502 1.383113 -1.260007 8 1 0 0.300444 1.033431 -2.222376 9 1 0 -1.153495 1.362410 -1.268412 10 1 0 0.262305 2.411772 -1.123391 11 6 0 2.040405 0.530652 -0.149865 12 1 0 2.365200 1.563449 -0.035617 13 1 0 2.472626 -0.056771 0.657708 14 1 0 2.402361 0.152316 -1.103665 15 6 0 0.068984 -1.832114 0.888596 16 1 0 -0.891061 -1.664904 1.384718 17 1 0 0.125451 -2.870262 0.569420 18 1 0 0.850481 -1.611672 1.612416 19 8 0 -2.630271 -0.634413 -0.107931 20 1 0 -3.219636 -0.092921 0.427611 21 1 0 -3.030415 -0.641957 -0.983937 22 8 0 -0.044164 -1.316264 -1.435925 23 1 0 -0.192413 -2.275871 -1.493222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486763 0.000000 3 C 1.534384 2.501569 0.000000 4 H 2.140852 3.422650 1.088339 0.000000 5 H 2.174897 2.794363 1.087756 1.764951 0.000000 6 H 2.194764 2.783074 1.087966 1.757363 1.770427 7 C 1.533166 2.503505 2.525419 2.710205 2.796582 8 H 2.186368 2.770334 3.483971 3.702941 3.809892 9 H 2.168219 2.791020 2.787608 3.079011 2.618217 10 H 2.143367 3.426078 2.717838 2.447740 3.094967 11 C 1.563684 2.389988 2.527626 2.764553 3.487281 12 H 2.147660 3.333139 2.715615 2.502348 3.727374 13 H 2.216108 2.650391 2.782547 3.137271 3.779091 14 H 2.205507 2.650673 3.484896 3.750419 4.340396 15 C 2.602979 1.469050 2.963645 4.010527 3.156923 16 H 2.990420 2.066729 2.921717 4.005882 2.750370 17 H 3.494122 2.134409 4.038421 5.076180 4.195953 18 H 2.775660 2.116102 2.868822 3.806002 3.316512 19 O 3.322733 2.771304 3.447548 4.307037 2.730280 20 H 3.788030 3.504743 3.548357 4.294833 2.612313 21 H 3.806274 3.251688 4.163544 4.937317 3.490394 22 O 2.346900 1.276592 3.618766 4.435719 3.801811 23 H 3.213497 1.889155 4.361408 5.262758 4.473394 6 7 8 9 10 6 H 0.000000 7 C 3.487970 0.000000 8 H 4.343477 1.087359 0.000000 9 H 3.807295 1.088222 1.769806 0.000000 10 H 3.707924 1.088237 1.763249 1.768243 0.000000 11 C 2.751221 2.528625 2.752372 3.484819 2.765502 12 H 3.028792 2.727630 3.053859 3.733820 2.514969 13 H 2.561243 3.491846 3.768528 4.344279 3.761852 14 H 3.771339 2.762183 2.538885 3.759732 3.112132 15 C 2.723243 3.869402 4.235926 4.043775 4.700642 16 H 2.709352 4.119044 4.659595 4.033930 4.923429 17 H 3.785896 4.634055 4.802454 4.788407 5.548353 18 H 2.279066 4.249539 4.690922 4.600028 4.900887 19 O 3.976778 3.460597 3.980160 2.741329 4.321736 20 H 4.086480 3.869793 4.547754 3.043587 4.561032 21 H 4.804685 3.601088 3.928776 2.760659 4.492963 22 O 4.037804 2.705188 2.501665 2.904130 3.753645 23 H 4.630287 3.668605 3.424333 3.769788 4.724144 11 12 13 14 15 11 C 0.000000 12 H 1.088675 0.000000 13 H 1.088143 1.765602 0.000000 14 H 1.088064 1.770142 1.775131 0.000000 15 C 3.247702 4.201979 2.997106 3.654000 0.000000 16 H 3.971008 4.800297 3.798555 4.510096 1.093518 17 H 3.968707 5.004032 3.665073 4.137573 1.087572 18 H 3.018461 3.884814 2.441421 3.591250 1.087772 19 O 4.813974 5.458073 5.192247 5.190165 3.116653 20 H 5.328260 5.843675 5.697025 5.831964 3.748642 21 H 5.271044 5.905573 5.772426 5.491836 3.811709 22 O 3.067650 4.007324 3.507685 2.872736 2.383758 23 H 3.829707 4.838014 4.080850 3.575010 2.436864 16 17 18 19 20 16 H 0.000000 17 H 1.775076 0.000000 18 H 1.757171 1.788172 0.000000 19 O 2.512919 3.612731 4.003781 0.000000 20 H 2.968071 4.350097 4.502913 0.963000 0.000000 21 H 3.351684 4.163863 4.768937 0.963099 1.526338 22 O 2.965604 2.542653 3.190617 2.986040 3.879814 23 H 3.023892 2.169984 3.342720 3.249087 4.197493 21 22 23 21 H 0.000000 22 O 3.094621 0.000000 23 H 3.314107 0.972680 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1153149 1.5029458 1.3779374 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.1701427536 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.1356352388 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.65D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000600 -0.000433 -0.001129 Rot= 1.000000 -0.000061 0.000504 0.000068 Ang= -0.06 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7142547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1540. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 1007 867. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1540. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1519 780. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.149954261 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25673496D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26553 -19.15001 -10.36187 -10.23818 -10.21969 Alpha occ. eigenvalues -- -10.19706 -10.18516 -10.18103 -1.18813 -1.03473 Alpha occ. eigenvalues -- -0.88310 -0.80549 -0.73459 -0.71991 -0.70675 Alpha occ. eigenvalues -- -0.62219 -0.56661 -0.55384 -0.52774 -0.52562 Alpha occ. eigenvalues -- -0.47400 -0.46372 -0.45233 -0.44096 -0.43932 Alpha occ. eigenvalues -- -0.41731 -0.41380 -0.40677 -0.39428 -0.38362 Alpha occ. eigenvalues -- -0.36758 -0.36575 -0.34010 Alpha virt. eigenvalues -- -0.11424 -0.00651 0.02259 0.03700 0.05697 Alpha virt. eigenvalues -- 0.06650 0.07723 0.07976 0.08659 0.09304 Alpha virt. eigenvalues -- 0.10177 0.10967 0.12237 0.13531 0.13781 Alpha virt. eigenvalues -- 0.14459 0.15098 0.15429 0.16315 0.16645 Alpha virt. eigenvalues -- 0.16759 0.19610 0.20479 0.21904 0.23599 Alpha virt. eigenvalues -- 0.24530 0.24965 0.26810 0.27799 0.28840 Alpha virt. eigenvalues -- 0.29970 0.31031 0.32507 0.33303 0.35237 Alpha virt. eigenvalues -- 0.36344 0.37866 0.38230 0.38615 0.38950 Alpha virt. eigenvalues -- 0.39320 0.39539 0.40919 0.42277 0.42946 Alpha virt. eigenvalues -- 0.43559 0.44063 0.44608 0.44746 0.45058 Alpha virt. eigenvalues -- 0.46233 0.46787 0.47886 0.48491 0.49137 Alpha virt. eigenvalues -- 0.50183 0.50903 0.51810 0.53291 0.54384 Alpha virt. eigenvalues -- 0.56917 0.58153 0.59594 0.61487 0.62054 Alpha virt. eigenvalues -- 0.63844 0.64481 0.66341 0.67334 0.69251 Alpha virt. eigenvalues -- 0.71788 0.73403 0.75046 0.76235 0.77850 Alpha virt. eigenvalues -- 0.78616 0.80668 0.82178 0.83397 0.84539 Alpha virt. eigenvalues -- 0.85984 0.88594 0.90263 0.90969 0.91932 Alpha virt. eigenvalues -- 0.92376 0.93702 0.94485 0.95406 0.96126 Alpha virt. eigenvalues -- 0.96436 0.96807 0.98959 0.99937 1.01902 Alpha virt. eigenvalues -- 1.02144 1.04087 1.05935 1.07157 1.07988 Alpha virt. eigenvalues -- 1.09273 1.10105 1.11488 1.12976 1.14116 Alpha virt. eigenvalues -- 1.14679 1.17402 1.18096 1.18806 1.19325 Alpha virt. eigenvalues -- 1.22332 1.23678 1.25741 1.26949 1.27703 Alpha virt. eigenvalues -- 1.28869 1.29322 1.30653 1.30884 1.32871 Alpha virt. eigenvalues -- 1.34959 1.36478 1.37345 1.39477 1.40830 Alpha virt. eigenvalues -- 1.41358 1.43538 1.44648 1.45669 1.47437 Alpha virt. eigenvalues -- 1.48956 1.49853 1.50298 1.50825 1.51924 Alpha virt. eigenvalues -- 1.53049 1.54055 1.56021 1.56937 1.57965 Alpha virt. eigenvalues -- 1.58382 1.59185 1.59963 1.62032 1.63772 Alpha virt. eigenvalues -- 1.68907 1.70486 1.71365 1.74438 1.75198 Alpha virt. eigenvalues -- 1.78146 1.80261 1.83372 1.86199 1.87132 Alpha virt. eigenvalues -- 1.88101 1.89270 1.92823 1.95587 1.97085 Alpha virt. eigenvalues -- 1.98878 2.00090 2.00995 2.04353 2.06256 Alpha virt. eigenvalues -- 2.10618 2.11062 2.13437 2.15165 2.18952 Alpha virt. eigenvalues -- 2.20102 2.23204 2.25424 2.32388 2.36562 Alpha virt. eigenvalues -- 2.37512 2.41652 2.45100 2.47986 2.48346 Alpha virt. eigenvalues -- 2.49322 2.51438 2.52604 2.55198 2.55972 Alpha virt. eigenvalues -- 2.56902 2.60586 2.61298 2.63669 2.65083 Alpha virt. eigenvalues -- 2.66378 2.70116 2.72113 2.73175 2.74114 Alpha virt. eigenvalues -- 2.76182 2.77064 2.78565 2.79158 2.79899 Alpha virt. eigenvalues -- 2.81792 2.83491 2.84964 2.85181 2.85987 Alpha virt. eigenvalues -- 2.87040 2.87640 2.90979 2.91696 2.95237 Alpha virt. eigenvalues -- 2.95769 2.96713 2.98481 2.98924 3.00654 Alpha virt. eigenvalues -- 3.01498 3.02193 3.03947 3.04926 3.06322 Alpha virt. eigenvalues -- 3.07162 3.10195 3.10831 3.12845 3.14073 Alpha virt. eigenvalues -- 3.15550 3.16725 3.18314 3.19445 3.21089 Alpha virt. eigenvalues -- 3.21732 3.23334 3.25317 3.25436 3.26741 Alpha virt. eigenvalues -- 3.27709 3.27850 3.29050 3.29551 3.31199 Alpha virt. eigenvalues -- 3.32315 3.33502 3.34220 3.35280 3.36306 Alpha virt. eigenvalues -- 3.37085 3.37738 3.39034 3.41167 3.42355 Alpha virt. eigenvalues -- 3.43419 3.44295 3.47082 3.47235 3.48362 Alpha virt. eigenvalues -- 3.50339 3.51683 3.53859 3.54654 3.55537 Alpha virt. eigenvalues -- 3.56279 3.57182 3.58235 3.60282 3.61202 Alpha virt. eigenvalues -- 3.62383 3.63038 3.66015 3.67300 3.68636 Alpha virt. eigenvalues -- 3.69167 3.69812 3.71759 3.73185 3.73987 Alpha virt. eigenvalues -- 3.75415 3.76101 3.77717 3.79241 3.82328 Alpha virt. eigenvalues -- 3.82692 3.84808 3.87195 3.89749 3.91116 Alpha virt. eigenvalues -- 3.92771 3.93301 3.94634 3.96241 3.98018 Alpha virt. eigenvalues -- 3.98099 3.99903 4.02315 4.04214 4.04471 Alpha virt. eigenvalues -- 4.05258 4.07039 4.08274 4.09270 4.09458 Alpha virt. eigenvalues -- 4.09850 4.11941 4.12493 4.13481 4.13584 Alpha virt. eigenvalues -- 4.14183 4.14505 4.14906 4.16875 4.18102 Alpha virt. eigenvalues -- 4.18423 4.19279 4.19552 4.21586 4.21812 Alpha virt. eigenvalues -- 4.24143 4.27591 4.28097 4.28822 4.31183 Alpha virt. eigenvalues -- 4.32682 4.36088 4.37735 4.38779 4.41252 Alpha virt. eigenvalues -- 4.44794 4.47181 4.48503 4.48971 4.51154 Alpha virt. eigenvalues -- 4.56924 4.58130 4.59719 4.60227 4.61516 Alpha virt. eigenvalues -- 4.63757 4.64872 4.65615 4.66474 4.67420 Alpha virt. eigenvalues -- 4.68662 4.70334 4.72365 4.72842 4.74637 Alpha virt. eigenvalues -- 4.75837 4.78313 4.79381 4.79913 4.82307 Alpha virt. eigenvalues -- 4.82926 4.85620 4.87111 4.94563 4.96648 Alpha virt. eigenvalues -- 5.03887 5.05994 5.09437 5.13323 5.15066 Alpha virt. eigenvalues -- 5.16576 5.18167 5.19749 5.21589 5.21754 Alpha virt. eigenvalues -- 5.22751 5.25140 5.25526 5.26973 5.30497 Alpha virt. eigenvalues -- 5.31778 5.33645 5.34731 5.35966 5.37888 Alpha virt. eigenvalues -- 5.38673 5.39417 5.42631 5.45102 5.45459 Alpha virt. eigenvalues -- 5.47887 5.51200 5.53438 5.54593 5.57260 Alpha virt. eigenvalues -- 5.58254 5.61177 5.63187 5.65548 5.67521 Alpha virt. eigenvalues -- 5.68816 5.70250 5.70813 5.74526 5.74589 Alpha virt. eigenvalues -- 5.91382 6.00062 6.10139 6.11872 6.37780 Alpha virt. eigenvalues -- 6.40175 6.41560 6.52372 6.53511 6.55434 Alpha virt. eigenvalues -- 6.61462 6.71049 6.73883 6.76788 6.82202 Alpha virt. eigenvalues -- 6.87483 7.02078 7.36133 7.37598 7.39399 Alpha virt. eigenvalues -- 7.45026 7.65507 22.84964 23.10721 23.60513 Alpha virt. eigenvalues -- 23.62136 23.67475 23.83204 43.71746 44.08693 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967465 0.270540 0.308962 -0.034222 -0.047019 -0.010027 2 C 0.270540 4.878779 -0.025132 0.009270 0.000511 -0.018991 3 C 0.308962 -0.025132 4.913844 0.410839 0.421192 0.402272 4 H -0.034222 0.009270 0.410839 0.558740 -0.018137 -0.019491 5 H -0.047019 0.000511 0.421192 -0.018137 0.542092 -0.020023 6 H -0.010027 -0.018991 0.402272 -0.019491 -0.020023 0.559937 7 C 0.314004 -0.049255 -0.052556 -0.010640 -0.006211 0.008511 8 H -0.005007 -0.022922 0.008470 0.000053 -0.000124 -0.000376 9 H -0.039751 -0.005264 -0.008021 0.000038 0.003632 -0.000053 10 H -0.042681 0.012660 -0.008649 0.003192 0.000335 0.000111 11 C 0.288849 0.001526 -0.043703 -0.006621 0.006942 -0.008800 12 H -0.038899 0.007241 -0.007877 0.003301 0.000003 -0.000106 13 H -0.019916 -0.005041 -0.009438 0.000001 -0.000143 0.003214 14 H -0.028692 -0.005395 0.008543 -0.000088 -0.000350 -0.000091 15 C -0.044877 0.325461 -0.006824 -0.000018 -0.003260 0.005066 16 H -0.008740 -0.016701 0.001113 0.000136 -0.000394 -0.002449 17 H 0.007435 -0.025240 0.000255 0.000010 -0.000082 0.000241 18 H 0.011200 -0.040200 -0.007830 0.000111 0.000314 -0.001224 19 O -0.008174 0.019964 -0.009852 0.000185 0.010077 0.000139 20 H 0.001478 -0.002037 0.000342 -0.000026 -0.000486 0.000014 21 H 0.000305 -0.002419 0.000615 -0.000019 -0.000370 -0.000015 22 O -0.073171 0.420545 0.002392 -0.000172 0.000225 -0.000086 23 H 0.012216 -0.032570 -0.000621 0.000031 -0.000019 -0.000008 7 8 9 10 11 12 1 C 0.314004 -0.005007 -0.039751 -0.042681 0.288849 -0.038899 2 C -0.049255 -0.022922 -0.005264 0.012660 0.001526 0.007241 3 C -0.052556 0.008470 -0.008021 -0.008649 -0.043703 -0.007877 4 H -0.010640 0.000053 0.000038 0.003192 -0.006621 0.003301 5 H -0.006211 -0.000124 0.003632 0.000335 0.006942 0.000003 6 H 0.008511 -0.000376 -0.000053 0.000111 -0.008800 -0.000106 7 C 4.930638 0.400777 0.404408 0.416312 -0.047796 -0.008508 8 H 0.400777 0.553316 -0.019348 -0.019190 -0.008146 -0.000122 9 H 0.404408 -0.019348 0.553375 -0.017070 0.006652 -0.000034 10 H 0.416312 -0.019190 -0.017070 0.558831 -0.008428 0.002809 11 C -0.047796 -0.008146 0.006652 -0.008428 4.904227 0.412876 12 H -0.008508 -0.000122 -0.000034 0.002809 0.412876 0.553092 13 H 0.008793 -0.000067 -0.000344 0.000033 0.406263 -0.018477 14 H -0.007992 0.003857 -0.000154 -0.000087 0.409925 -0.017402 15 C 0.003443 -0.001061 0.002388 -0.000072 -0.007431 -0.000213 16 H 0.000073 -0.000013 -0.000262 -0.000028 0.001867 -0.000028 17 H -0.000518 -0.000001 -0.000008 0.000017 -0.000788 0.000041 18 H 0.000651 -0.000012 -0.000111 -0.000038 -0.001060 0.000051 19 O -0.015060 0.000027 0.021215 0.000409 -0.000314 -0.000001 20 H -0.000590 -0.000005 0.000292 0.000009 -0.000000 -0.000001 21 H -0.000637 0.000036 0.000517 0.000006 0.000018 -0.000001 22 O 0.002784 0.005667 -0.000119 0.000138 -0.005368 -0.000029 23 H -0.000761 -0.000176 -0.000202 0.000005 -0.000158 0.000055 13 14 15 16 17 18 1 C -0.019916 -0.028692 -0.044877 -0.008740 0.007435 0.011200 2 C -0.005041 -0.005395 0.325461 -0.016701 -0.025240 -0.040200 3 C -0.009438 0.008543 -0.006824 0.001113 0.000255 -0.007830 4 H 0.000001 -0.000088 -0.000018 0.000136 0.000010 0.000111 5 H -0.000143 -0.000350 -0.003260 -0.000394 -0.000082 0.000314 6 H 0.003214 -0.000091 0.005066 -0.002449 0.000241 -0.001224 7 C 0.008793 -0.007992 0.003443 0.000073 -0.000518 0.000651 8 H -0.000067 0.003857 -0.001061 -0.000013 -0.000001 -0.000012 9 H -0.000344 -0.000154 0.002388 -0.000262 -0.000008 -0.000111 10 H 0.000033 -0.000087 -0.000072 -0.000028 0.000017 -0.000038 11 C 0.406263 0.409925 -0.007431 0.001867 -0.000788 -0.001060 12 H -0.018477 -0.017402 -0.000213 -0.000028 0.000041 0.000051 13 H 0.534505 -0.015810 -0.003101 0.000078 -0.000078 0.000822 14 H -0.015810 0.525764 0.001866 -0.000039 0.000011 -0.000230 15 C -0.003101 0.001866 4.801074 0.381095 0.403063 0.407884 16 H 0.000078 -0.000039 0.381095 0.501139 -0.010798 -0.011011 17 H -0.000078 0.000011 0.403063 -0.010798 0.531203 -0.016190 18 H 0.000822 -0.000230 0.407884 -0.011011 -0.016190 0.516854 19 O -0.000001 -0.000005 -0.011594 0.013523 -0.000648 0.000919 20 H 0.000000 0.000000 0.000321 -0.000887 0.000018 -0.000044 21 H 0.000000 -0.000000 0.001350 -0.000900 -0.000020 -0.000043 22 O 0.000404 0.003213 -0.046623 0.000056 -0.005712 0.002767 23 H -0.000004 -0.000426 -0.011595 0.000561 0.006181 0.000543 19 20 21 22 23 1 C -0.008174 0.001478 0.000305 -0.073171 0.012216 2 C 0.019964 -0.002037 -0.002419 0.420545 -0.032570 3 C -0.009852 0.000342 0.000615 0.002392 -0.000621 4 H 0.000185 -0.000026 -0.000019 -0.000172 0.000031 5 H 0.010077 -0.000486 -0.000370 0.000225 -0.000019 6 H 0.000139 0.000014 -0.000015 -0.000086 -0.000008 7 C -0.015060 -0.000590 -0.000637 0.002784 -0.000761 8 H 0.000027 -0.000005 0.000036 0.005667 -0.000176 9 H 0.021215 0.000292 0.000517 -0.000119 -0.000202 10 H 0.000409 0.000009 0.000006 0.000138 0.000005 11 C -0.000314 -0.000000 0.000018 -0.005368 -0.000158 12 H -0.000001 -0.000001 -0.000001 -0.000029 0.000055 13 H -0.000001 0.000000 0.000000 0.000404 -0.000004 14 H -0.000005 0.000000 -0.000000 0.003213 -0.000426 15 C -0.011594 0.000321 0.001350 -0.046623 -0.011595 16 H 0.013523 -0.000887 -0.000900 0.000056 0.000561 17 H -0.000648 0.000018 -0.000020 -0.005712 0.006181 18 H 0.000919 -0.000044 -0.000043 0.002767 0.000543 19 O 7.779766 0.313454 0.312910 -0.006724 0.000639 20 H 0.313454 0.471464 -0.013270 0.000433 -0.000003 21 H 0.312910 -0.013270 0.465112 0.001562 -0.000217 22 O -0.006724 0.000433 0.001562 7.501948 0.322407 23 H 0.000639 -0.000003 -0.000217 0.322407 0.435270 Mulliken charges: 1 1 C 0.218722 2 C 0.304670 3 C -0.298339 4 H 0.103526 5 H 0.111295 6 H 0.102234 7 C -0.289867 8 H 0.104364 9 H 0.098222 10 H 0.101374 11 C -0.300530 12 H 0.112227 13 H 0.118306 14 H 0.123580 15 C -0.196342 16 H 0.152609 17 H 0.111608 18 H 0.135875 19 O -0.420854 20 H 0.229523 21 H 0.235482 22 O -0.126538 23 H 0.268852 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.218722 2 C 0.304670 3 C 0.018717 7 C 0.014093 11 C 0.053584 15 C 0.203751 19 O 0.044151 22 O 0.142314 Electronic spatial extent (au): = 1121.4041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5312 Y= -4.1743 Z= -0.7678 Tot= 4.5121 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8093 YY= -34.5814 ZZ= -43.1083 XY= -0.2590 XZ= 2.2877 YZ= 3.4883 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6903 YY= 2.9183 ZZ= -5.6086 XY= -0.2590 XZ= 2.2877 YZ= 3.4883 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.5308 YYY= -18.3047 ZZZ= 12.8741 XYY= 3.8472 XXY= 8.6172 XXZ= -0.0043 XZZ= -5.9524 YZZ= -7.6433 YYZ= -5.0466 XYZ= -4.9037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -384.4672 YYYY= -395.0838 ZZZZ= -326.8864 XXXY= -62.1340 XXXZ= 12.1375 YYYX= -47.6152 YYYZ= 39.5203 ZZZX= 2.7106 ZZZY= 17.5929 XXYY= -182.0288 XXZZ= -124.5960 YYZZ= -113.5359 XXYZ= 12.0216 YYXZ= 5.1775 ZZXY= -13.4186 N-N= 4.351356352388D+02 E-N=-1.763175390841D+03 KE= 3.861006759246D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.365 4.764 114.040 1.396 3.039 116.789 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32131. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001030 -0.000002998 -0.000001711 2 6 -0.000016659 0.000008478 0.000014910 3 6 -0.000019187 0.000012988 0.000020179 4 1 -0.000002821 -0.000029777 0.000007576 5 1 0.000030442 0.000021019 -0.000021821 6 1 -0.000045945 0.000015788 -0.000032823 7 6 0.000007963 -0.000000724 -0.000007973 8 1 0.000016489 0.000004939 0.000006202 9 1 0.000019288 0.000002520 -0.000016464 10 1 0.000005527 -0.000001430 -0.000001935 11 6 0.000011531 -0.000004730 0.000006831 12 1 0.000000601 -0.000017590 -0.000003790 13 1 -0.000014170 0.000017945 0.000005582 14 1 -0.000001656 -0.000010349 0.000036115 15 6 -0.000054334 -0.000047034 0.000190535 16 1 0.000264438 -0.000015292 -0.000069511 17 1 -0.000054989 0.000155614 0.000068896 18 1 -0.000146091 -0.000094710 -0.000196050 19 8 -0.000494488 0.000283441 -0.000121489 20 1 0.000342833 -0.000422701 -0.000383869 21 1 0.000170966 0.000122531 0.000507668 22 8 -0.000000111 -0.000005435 -0.000006726 23 1 -0.000020656 0.000007508 -0.000000334 ------------------------------------------------------------------- Cartesian Forces: Max 0.000507668 RMS 0.000138014 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 62 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09958 NET REACTION COORDINATE UP TO THIS POINT = 6.19073 # OF POINTS ALONG THE PATH = 62 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477194 0.541243 -0.099850 2 6 0 0.122592 -0.895629 -0.243108 3 6 0 0.012994 1.110127 1.247476 4 1 0 0.340296 2.146167 1.310593 5 1 0 -1.071747 1.087267 1.325463 6 1 0 0.439034 0.576209 2.094282 7 6 0 -0.061502 1.383891 -1.261848 8 1 0 0.308132 1.034856 -2.223058 9 1 0 -1.149466 1.363515 -1.274506 10 1 0 0.265782 2.412465 -1.123324 11 6 0 2.040074 0.528859 -0.146125 12 1 0 2.365743 1.561845 -0.036231 13 1 0 2.469443 -0.055051 0.665466 14 1 0 2.404337 0.145505 -1.097062 15 6 0 0.067966 -1.831881 0.887845 16 1 0 -0.881983 -1.653674 1.398696 17 1 0 0.108129 -2.870293 0.567323 18 1 0 0.862708 -1.621533 1.600561 19 8 0 -2.627020 -0.637943 -0.111921 20 1 0 -3.218275 -0.113290 0.437873 21 1 0 -3.027218 -0.623718 -0.987755 22 8 0 -0.048085 -1.314890 -1.436654 23 1 0 -0.199130 -2.274048 -1.494135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486898 0.000000 3 C 1.534405 2.501382 0.000000 4 H 2.140998 3.422558 1.088342 0.000000 5 H 2.174599 2.796201 1.087782 1.765037 0.000000 6 H 2.194743 2.780258 1.087961 1.757466 1.770516 7 C 1.533130 2.503584 2.525313 2.712925 2.793342 8 H 2.186378 2.771534 3.483874 3.704421 3.807731 9 H 2.168403 2.790277 2.788533 3.084587 2.615758 10 H 2.143284 3.426189 2.716740 2.449575 3.088962 11 C 1.563614 2.390672 2.527657 2.761694 3.487237 12 H 2.147625 3.333723 2.717974 2.501560 3.727704 13 H 2.215927 2.653260 2.780381 3.129666 3.778957 14 H 2.205656 2.649445 3.485093 3.749628 4.340358 15 C 2.602831 1.469220 2.964417 4.009706 3.164156 16 H 2.985074 2.068653 2.909029 3.992558 2.748478 17 H 3.495698 2.134550 4.039233 5.076536 4.198710 18 H 2.778060 2.115142 2.882473 3.814782 3.339970 19 O 3.320658 2.764775 3.445777 4.310426 2.731536 20 H 3.791312 3.498168 3.548705 4.304673 2.614714 21 H 3.798212 3.248036 4.152754 4.928977 3.478837 22 O 2.346953 1.276503 3.617871 4.435889 3.800991 23 H 3.213613 1.889077 4.360513 5.262678 4.473257 6 7 8 9 10 6 H 0.000000 7 C 3.488050 0.000000 8 H 4.343606 1.087372 0.000000 9 H 3.806825 1.088228 1.769847 0.000000 10 H 3.708752 1.088241 1.763240 1.768072 0.000000 11 C 2.754086 2.528347 2.751238 3.484690 2.766045 12 H 3.036902 2.724945 3.048556 3.732206 2.512999 13 H 2.561750 3.491530 3.768652 4.344229 3.760921 14 H 3.772611 2.764257 2.540254 3.760924 3.116603 15 C 2.718837 3.870288 4.237167 4.045795 4.700894 16 H 2.683525 4.120496 4.664941 4.039924 4.920512 17 H 3.784108 4.633866 4.803792 4.785290 5.548934 18 H 2.292014 4.252073 4.688713 4.607100 4.903979 19 O 3.967642 3.462950 3.983751 2.746015 4.323913 20 H 4.073697 3.885333 4.564464 3.064826 4.577709 21 H 4.791000 3.591809 3.924462 2.749049 4.481142 22 O 4.034978 2.704469 2.503324 2.900549 3.753647 23 H 4.626873 3.667890 3.426003 3.766064 4.724093 11 12 13 14 15 11 C 0.000000 12 H 1.088667 0.000000 13 H 1.088112 1.765640 0.000000 14 H 1.088085 1.769991 1.775096 0.000000 15 C 3.245212 4.201319 2.995609 3.648088 0.000000 16 H 3.960851 4.790231 3.784875 4.501750 1.093219 17 H 3.974375 5.010484 3.675735 4.139781 1.087495 18 H 3.010198 3.882281 2.431022 3.574383 1.088037 19 O 4.810859 5.456416 5.188259 5.186410 3.112550 20 H 5.329507 5.849112 5.692568 5.834103 3.735694 21 H 5.264430 5.896280 5.767999 5.486843 3.815456 22 O 3.070063 4.007912 3.513410 2.874448 2.384123 23 H 3.832422 4.839229 4.087678 3.576304 2.437352 16 17 18 19 20 16 H 0.000000 17 H 1.775292 0.000000 18 H 1.756625 1.787840 0.000000 19 O 2.521672 3.595247 4.009769 0.000000 20 H 2.958754 4.322358 4.503450 0.962869 0.000000 21 H 3.370162 4.158818 4.777713 0.963040 1.526255 22 O 2.974789 2.541575 3.185631 2.977260 3.873989 23 H 3.036383 2.167838 3.336228 3.237593 4.185303 21 22 23 21 H 0.000000 22 O 3.091029 0.000000 23 H 3.313321 0.972678 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1179513 1.5030996 1.3792131 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.2547869271 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2202671673 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.69D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000785 -0.000365 -0.000984 Rot= 1.000000 -0.000064 0.000448 0.000194 Ang= -0.06 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7114800. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 1533. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1533 1283. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 1533. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1507 843. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.149968675 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.24606308D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26554 -19.15008 -10.36190 -10.23816 -10.21976 Alpha occ. eigenvalues -- -10.19703 -10.18514 -10.18106 -1.18815 -1.03486 Alpha occ. eigenvalues -- -0.88308 -0.80546 -0.73459 -0.71991 -0.70677 Alpha occ. eigenvalues -- -0.62217 -0.56666 -0.55398 -0.52773 -0.52564 Alpha occ. eigenvalues -- -0.47398 -0.46378 -0.45234 -0.44094 -0.43926 Alpha occ. eigenvalues -- -0.41750 -0.41374 -0.40676 -0.39429 -0.38360 Alpha occ. eigenvalues -- -0.36757 -0.36579 -0.34022 Alpha virt. eigenvalues -- -0.11421 -0.00651 0.02261 0.03699 0.05683 Alpha virt. eigenvalues -- 0.06640 0.07721 0.07983 0.08678 0.09233 Alpha virt. eigenvalues -- 0.10228 0.10953 0.12256 0.13488 0.13818 Alpha virt. eigenvalues -- 0.14459 0.15090 0.15431 0.16337 0.16612 Alpha virt. eigenvalues -- 0.16754 0.19655 0.20525 0.21910 0.23616 Alpha virt. eigenvalues -- 0.24523 0.24951 0.26863 0.27802 0.28789 Alpha virt. eigenvalues -- 0.29961 0.31046 0.32530 0.33325 0.35197 Alpha virt. eigenvalues -- 0.36273 0.37904 0.38191 0.38609 0.38957 Alpha virt. eigenvalues -- 0.39325 0.39582 0.40979 0.42267 0.42940 Alpha virt. eigenvalues -- 0.43616 0.44052 0.44625 0.44744 0.45016 Alpha virt. eigenvalues -- 0.46241 0.46810 0.47798 0.48498 0.49142 Alpha virt. eigenvalues -- 0.50234 0.50916 0.51761 0.53133 0.54408 Alpha virt. eigenvalues -- 0.56931 0.58119 0.59573 0.61517 0.62278 Alpha virt. eigenvalues -- 0.63743 0.64595 0.66243 0.67441 0.69163 Alpha virt. eigenvalues -- 0.71803 0.73434 0.75051 0.76377 0.77882 Alpha virt. eigenvalues -- 0.78675 0.80625 0.82262 0.83274 0.84600 Alpha virt. eigenvalues -- 0.86127 0.88626 0.90254 0.90971 0.91826 Alpha virt. eigenvalues -- 0.92351 0.93697 0.94537 0.95502 0.96218 Alpha virt. eigenvalues -- 0.96412 0.96926 0.98965 0.99877 1.01881 Alpha virt. eigenvalues -- 1.02266 1.04045 1.05956 1.07207 1.07939 Alpha virt. eigenvalues -- 1.09343 1.10003 1.11534 1.12969 1.13973 Alpha virt. eigenvalues -- 1.14761 1.17404 1.18189 1.18810 1.19281 Alpha virt. eigenvalues -- 1.22331 1.23786 1.25787 1.26860 1.27699 Alpha virt. eigenvalues -- 1.28861 1.29409 1.30655 1.30861 1.32923 Alpha virt. eigenvalues -- 1.35011 1.36592 1.37368 1.39545 1.40937 Alpha virt. eigenvalues -- 1.41371 1.43572 1.44672 1.45708 1.47383 Alpha virt. eigenvalues -- 1.48846 1.49920 1.50386 1.50840 1.51906 Alpha virt. eigenvalues -- 1.52996 1.54041 1.55999 1.56963 1.57956 Alpha virt. eigenvalues -- 1.58416 1.59156 1.59955 1.62030 1.63617 Alpha virt. eigenvalues -- 1.68724 1.70556 1.71475 1.74331 1.75229 Alpha virt. eigenvalues -- 1.78258 1.80309 1.83545 1.86252 1.87067 Alpha virt. eigenvalues -- 1.88077 1.89098 1.92817 1.95674 1.97084 Alpha virt. eigenvalues -- 1.98996 2.00125 2.00901 2.04348 2.06279 Alpha virt. eigenvalues -- 2.10607 2.10951 2.13447 2.15183 2.18893 Alpha virt. eigenvalues -- 2.19887 2.23171 2.25364 2.32385 2.36637 Alpha virt. eigenvalues -- 2.37659 2.41713 2.45193 2.48069 2.48438 Alpha virt. eigenvalues -- 2.49301 2.51437 2.52577 2.55285 2.55786 Alpha virt. eigenvalues -- 2.56944 2.60452 2.61302 2.63569 2.64911 Alpha virt. eigenvalues -- 2.66460 2.70071 2.72323 2.73513 2.74099 Alpha virt. eigenvalues -- 2.76319 2.77219 2.78637 2.79063 2.79965 Alpha virt. eigenvalues -- 2.81832 2.83388 2.84966 2.85186 2.85957 Alpha virt. eigenvalues -- 2.86917 2.87626 2.90963 2.91686 2.95218 Alpha virt. eigenvalues -- 2.95795 2.96806 2.98432 2.98932 3.00535 Alpha virt. eigenvalues -- 3.01590 3.02202 3.03924 3.04871 3.06367 Alpha virt. eigenvalues -- 3.07175 3.10060 3.10944 3.12870 3.14091 Alpha virt. eigenvalues -- 3.15569 3.16721 3.18285 3.19352 3.21073 Alpha virt. eigenvalues -- 3.21742 3.23458 3.25319 3.25529 3.26684 Alpha virt. eigenvalues -- 3.27799 3.27859 3.29023 3.29587 3.31197 Alpha virt. eigenvalues -- 3.32432 3.33451 3.34326 3.35246 3.36339 Alpha virt. eigenvalues -- 3.37106 3.37679 3.39084 3.41265 3.42373 Alpha virt. eigenvalues -- 3.43328 3.44241 3.47033 3.47368 3.48419 Alpha virt. eigenvalues -- 3.50339 3.51697 3.53850 3.54654 3.55486 Alpha virt. eigenvalues -- 3.56352 3.57326 3.58237 3.60188 3.61107 Alpha virt. eigenvalues -- 3.62357 3.63080 3.66030 3.67280 3.68647 Alpha virt. eigenvalues -- 3.69152 3.69894 3.71700 3.73158 3.73994 Alpha virt. eigenvalues -- 3.75455 3.76082 3.77678 3.79244 3.82393 Alpha virt. eigenvalues -- 3.82741 3.84742 3.87193 3.89816 3.91003 Alpha virt. eigenvalues -- 3.92763 3.93402 3.94644 3.96230 3.97892 Alpha virt. eigenvalues -- 3.98288 3.99966 4.02404 4.04257 4.04451 Alpha virt. eigenvalues -- 4.05427 4.07089 4.08251 4.09379 4.09412 Alpha virt. eigenvalues -- 4.09884 4.11952 4.12489 4.13633 4.13669 Alpha virt. eigenvalues -- 4.14059 4.14548 4.14851 4.16867 4.18122 Alpha virt. eigenvalues -- 4.18447 4.19242 4.19593 4.21432 4.21924 Alpha virt. eigenvalues -- 4.24067 4.27636 4.28027 4.28875 4.31193 Alpha virt. eigenvalues -- 4.32774 4.36021 4.37809 4.38819 4.41119 Alpha virt. eigenvalues -- 4.44801 4.47173 4.48487 4.49037 4.51136 Alpha virt. eigenvalues -- 4.56935 4.58152 4.59735 4.60277 4.61589 Alpha virt. eigenvalues -- 4.63819 4.64869 4.65575 4.66515 4.67359 Alpha virt. eigenvalues -- 4.68739 4.70160 4.72382 4.72789 4.74590 Alpha virt. eigenvalues -- 4.75891 4.78286 4.79457 4.79838 4.82380 Alpha virt. eigenvalues -- 4.82898 4.85747 4.87113 4.94650 4.96543 Alpha virt. eigenvalues -- 5.03716 5.05900 5.09378 5.13419 5.15043 Alpha virt. eigenvalues -- 5.16468 5.18088 5.19736 5.21569 5.21709 Alpha virt. eigenvalues -- 5.22715 5.25191 5.25524 5.26885 5.30477 Alpha virt. eigenvalues -- 5.31788 5.33666 5.34676 5.36042 5.37783 Alpha virt. eigenvalues -- 5.38707 5.39326 5.42587 5.45227 5.45422 Alpha virt. eigenvalues -- 5.47938 5.51005 5.53406 5.54594 5.57280 Alpha virt. eigenvalues -- 5.58232 5.61196 5.63207 5.65547 5.67568 Alpha virt. eigenvalues -- 5.68816 5.70159 5.70799 5.74447 5.74564 Alpha virt. eigenvalues -- 5.91397 6.00123 6.10135 6.11933 6.37758 Alpha virt. eigenvalues -- 6.40200 6.41603 6.52301 6.53460 6.55537 Alpha virt. eigenvalues -- 6.61329 6.71058 6.73965 6.76798 6.82231 Alpha virt. eigenvalues -- 6.87568 7.02100 7.36185 7.37677 7.39534 Alpha virt. eigenvalues -- 7.45074 7.65419 22.84955 23.10836 23.60642 Alpha virt. eigenvalues -- 23.62117 23.67658 23.83222 43.71754 44.08787 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.968531 0.270473 0.308760 -0.034008 -0.047005 -0.010180 2 C 0.270473 4.878288 -0.025341 0.009218 0.000480 -0.019091 3 C 0.308760 -0.025341 4.914159 0.410690 0.421113 0.402300 4 H -0.034008 0.009218 0.410690 0.558679 -0.018114 -0.019387 5 H -0.047005 0.000480 0.421113 -0.018114 0.542431 -0.020100 6 H -0.010180 -0.019091 0.402300 -0.019387 -0.020100 0.559724 7 C 0.313265 -0.049081 -0.052335 -0.010700 -0.006332 0.008518 8 H -0.004943 -0.022927 0.008478 0.000050 -0.000121 -0.000376 9 H -0.039531 -0.005227 -0.008225 0.000076 0.003718 -0.000061 10 H -0.042590 0.012622 -0.008609 0.003196 0.000335 0.000109 11 C 0.288885 0.001431 -0.043753 -0.006627 0.006899 -0.008726 12 H -0.038913 0.007243 -0.007896 0.003298 0.000000 -0.000091 13 H -0.019693 -0.005163 -0.009462 -0.000008 -0.000143 0.003219 14 H -0.028891 -0.005262 0.008550 -0.000083 -0.000350 -0.000095 15 C -0.045576 0.326764 -0.006133 -0.000009 -0.003338 0.005345 16 H -0.008970 -0.017068 0.001094 0.000138 -0.000367 -0.002607 17 H 0.007550 -0.025149 0.000238 0.000010 -0.000082 0.000242 18 H 0.010953 -0.039817 -0.007682 0.000099 0.000317 -0.001229 19 O -0.008472 0.019679 -0.010028 0.000198 0.010352 0.000125 20 H 0.001482 -0.001968 0.000322 -0.000025 -0.000436 0.000017 21 H 0.000425 -0.002486 0.000600 -0.000019 -0.000366 -0.000014 22 O -0.073501 0.420440 0.002413 -0.000172 0.000222 -0.000085 23 H 0.012297 -0.032555 -0.000621 0.000031 -0.000021 -0.000008 7 8 9 10 11 12 1 C 0.313265 -0.004943 -0.039531 -0.042590 0.288885 -0.038913 2 C -0.049081 -0.022927 -0.005227 0.012622 0.001431 0.007243 3 C -0.052335 0.008478 -0.008225 -0.008609 -0.043753 -0.007896 4 H -0.010700 0.000050 0.000076 0.003196 -0.006627 0.003298 5 H -0.006332 -0.000121 0.003718 0.000335 0.006899 0.000000 6 H 0.008518 -0.000376 -0.000061 0.000109 -0.008726 -0.000091 7 C 4.930570 0.400723 0.404799 0.416392 -0.047862 -0.008520 8 H 0.400723 0.553300 -0.019341 -0.019182 -0.008160 -0.000130 9 H 0.404799 -0.019341 0.553224 -0.017164 0.006657 -0.000029 10 H 0.416392 -0.019182 -0.017164 0.558740 -0.008487 0.002821 11 C -0.047862 -0.008160 0.006657 -0.008487 4.904160 0.412892 12 H -0.008520 -0.000130 -0.000029 0.002821 0.412892 0.553188 13 H 0.008797 -0.000066 -0.000344 0.000034 0.406299 -0.018512 14 H -0.007942 0.003859 -0.000158 -0.000081 0.409875 -0.017399 15 C 0.003698 -0.001068 0.002274 -0.000084 -0.007472 -0.000192 16 H 0.000033 -0.000013 -0.000236 -0.000027 0.001886 -0.000030 17 H -0.000523 -0.000001 -0.000007 0.000017 -0.000770 0.000040 18 H 0.000638 -0.000011 -0.000108 -0.000036 -0.001016 0.000053 19 O -0.014750 0.000036 0.020769 0.000396 -0.000320 -0.000001 20 H -0.000562 -0.000005 0.000261 0.000009 -0.000001 -0.000001 21 H -0.000653 0.000038 0.000514 0.000006 0.000019 -0.000001 22 O 0.002934 0.005630 -0.000139 0.000139 -0.005307 -0.000031 23 H -0.000775 -0.000176 -0.000203 0.000005 -0.000159 0.000055 13 14 15 16 17 18 1 C -0.019693 -0.028891 -0.045576 -0.008970 0.007550 0.010953 2 C -0.005163 -0.005262 0.326764 -0.017068 -0.025149 -0.039817 3 C -0.009462 0.008550 -0.006133 0.001094 0.000238 -0.007682 4 H -0.000008 -0.000083 -0.000009 0.000138 0.000010 0.000099 5 H -0.000143 -0.000350 -0.003338 -0.000367 -0.000082 0.000317 6 H 0.003219 -0.000095 0.005345 -0.002607 0.000242 -0.001229 7 C 0.008797 -0.007942 0.003698 0.000033 -0.000523 0.000638 8 H -0.000066 0.003859 -0.001068 -0.000013 -0.000001 -0.000011 9 H -0.000344 -0.000158 0.002274 -0.000236 -0.000007 -0.000108 10 H 0.000034 -0.000081 -0.000084 -0.000027 0.000017 -0.000036 11 C 0.406299 0.409875 -0.007472 0.001886 -0.000770 -0.001016 12 H -0.018512 -0.017399 -0.000192 -0.000030 0.000040 0.000053 13 H 0.534741 -0.015793 -0.003218 0.000085 -0.000074 0.000840 14 H -0.015793 0.525780 0.001889 -0.000039 0.000009 -0.000237 15 C -0.003218 0.001889 4.797678 0.382583 0.402926 0.407351 16 H 0.000085 -0.000039 0.382583 0.501671 -0.010881 -0.011176 17 H -0.000074 0.000009 0.402926 -0.010881 0.531971 -0.016110 18 H 0.000840 -0.000237 0.407351 -0.011176 -0.016110 0.516406 19 O -0.000002 -0.000005 -0.010338 0.012725 -0.000710 0.000934 20 H 0.000000 -0.000000 0.000204 -0.000863 0.000021 -0.000045 21 H 0.000000 -0.000000 0.001278 -0.000850 -0.000018 -0.000044 22 O 0.000406 0.003191 -0.046646 0.000171 -0.005791 0.002741 23 H -0.000004 -0.000424 -0.011709 0.000560 0.006215 0.000549 19 20 21 22 23 1 C -0.008472 0.001482 0.000425 -0.073501 0.012297 2 C 0.019679 -0.001968 -0.002486 0.420440 -0.032555 3 C -0.010028 0.000322 0.000600 0.002413 -0.000621 4 H 0.000198 -0.000025 -0.000019 -0.000172 0.000031 5 H 0.010352 -0.000436 -0.000366 0.000222 -0.000021 6 H 0.000125 0.000017 -0.000014 -0.000085 -0.000008 7 C -0.014750 -0.000562 -0.000653 0.002934 -0.000775 8 H 0.000036 -0.000005 0.000038 0.005630 -0.000176 9 H 0.020769 0.000261 0.000514 -0.000139 -0.000203 10 H 0.000396 0.000009 0.000006 0.000139 0.000005 11 C -0.000320 -0.000001 0.000019 -0.005307 -0.000159 12 H -0.000001 -0.000001 -0.000001 -0.000031 0.000055 13 H -0.000002 0.000000 0.000000 0.000406 -0.000004 14 H -0.000005 -0.000000 -0.000000 0.003191 -0.000424 15 C -0.010338 0.000204 0.001278 -0.046646 -0.011709 16 H 0.012725 -0.000863 -0.000850 0.000171 0.000560 17 H -0.000710 0.000021 -0.000018 -0.005791 0.006215 18 H 0.000934 -0.000045 -0.000044 0.002741 0.000549 19 O 7.780169 0.313451 0.312902 -0.006859 0.000697 20 H 0.313451 0.471615 -0.013343 0.000446 -0.000003 21 H 0.312902 -0.013343 0.465150 0.001563 -0.000226 22 O -0.006859 0.000446 0.001563 7.501859 0.322434 23 H 0.000697 -0.000003 -0.000226 0.322434 0.435297 Mulliken charges: 1 1 C 0.219654 2 C 0.304497 3 C -0.298632 4 H 0.103471 5 H 0.110908 6 H 0.102451 7 C -0.290331 8 H 0.104407 9 H 0.098482 10 H 0.101441 11 C -0.300340 12 H 0.112155 13 H 0.118061 14 H 0.123607 15 C -0.196207 16 H 0.152181 17 H 0.110877 18 H 0.136630 19 O -0.420949 20 H 0.229428 21 H 0.235526 22 O -0.126059 23 H 0.268744 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219654 2 C 0.304497 3 C 0.018197 7 C 0.013998 11 C 0.053483 15 C 0.203481 19 O 0.044004 22 O 0.142685 Electronic spatial extent (au): = 1120.8337 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5443 Y= -4.1626 Z= -0.7427 Tot= 4.5015 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7917 YY= -34.6726 ZZ= -43.0576 XY= -0.2510 XZ= 2.2163 YZ= 3.4092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7156 YY= 2.8347 ZZ= -5.5503 XY= -0.2510 XZ= 2.2163 YZ= 3.4092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.4989 YYY= -18.1207 ZZZ= 12.9598 XYY= 3.9792 XXY= 8.6076 XXZ= 0.3188 XZZ= -6.1064 YZZ= -7.6444 YYZ= -4.9377 XYZ= -4.7225 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.6343 YYYY= -395.5315 ZZZZ= -326.9209 XXXY= -62.3020 XXXZ= 11.0045 YYYX= -47.7846 YYYZ= 39.4069 ZZZX= 2.4801 ZZZY= 17.5441 XXYY= -182.4463 XXZZ= -124.0748 YYZZ= -113.5696 XXYZ= 11.2949 YYXZ= 5.0318 ZZXY= -13.5077 N-N= 4.352202671673D+02 E-N=-1.763344392108D+03 KE= 3.861010492125D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.388 4.747 113.921 1.426 3.005 116.859 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15630 LenP2D= 32135. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002580 -0.000003948 -0.000002501 2 6 -0.000013044 0.000009530 0.000020480 3 6 -0.000016144 0.000012782 0.000022960 4 1 -0.000008350 -0.000027580 0.000003050 5 1 0.000039625 0.000010124 -0.000014414 6 1 -0.000038528 0.000029564 -0.000035680 7 6 0.000005812 -0.000003084 -0.000005480 8 1 0.000010270 -0.000000375 0.000005116 9 1 0.000017830 0.000003228 -0.000010955 10 1 0.000007841 -0.000002292 -0.000004408 11 6 0.000013619 -0.000006475 0.000003693 12 1 0.000002649 -0.000019568 0.000000178 13 1 -0.000014462 0.000012342 -0.000002562 14 1 -0.000003951 -0.000003710 0.000031825 15 6 -0.000053040 -0.000034320 0.000196741 16 1 0.000245922 -0.000029481 -0.000091543 17 1 -0.000032996 0.000140211 0.000069697 18 1 -0.000158973 -0.000084049 -0.000189036 19 8 -0.000412595 0.000232117 -0.000147200 20 1 0.000269870 -0.000335094 -0.000307669 21 1 0.000146521 0.000101923 0.000457638 22 8 0.000001994 -0.000008799 -0.000003937 23 1 -0.000012448 0.000006954 0.000004006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457638 RMS 0.000119422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 63 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09874 NET REACTION COORDINATE UP TO THIS POINT = 6.28948 # OF POINTS ALONG THE PATH = 63 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477244 0.541198 -0.100430 2 6 0 0.119915 -0.895100 -0.243827 3 6 0 0.009998 1.111577 1.245263 4 1 0 0.342272 2.145833 1.310668 5 1 0 -1.075166 1.094113 1.317956 6 1 0 0.429300 0.574820 2.093535 7 6 0 -0.056602 1.384363 -1.264227 8 1 0 0.315791 1.034897 -2.224213 9 1 0 -1.144543 1.365586 -1.280530 10 1 0 0.271438 2.412553 -1.124652 11 6 0 2.040164 0.526238 -0.142292 12 1 0 2.367214 1.559080 -0.035463 13 1 0 2.466230 -0.055255 0.672709 14 1 0 2.406693 0.138774 -1.090683 15 6 0 0.066449 -1.831586 0.887197 16 1 0 -0.874861 -1.644738 1.409706 17 1 0 0.093438 -2.869960 0.565911 18 1 0 0.871581 -1.629702 1.590606 19 8 0 -2.624009 -0.639339 -0.116448 20 1 0 -3.217904 -0.136566 0.452001 21 1 0 -3.026552 -0.600392 -0.990820 22 8 0 -0.052031 -1.313855 -1.437275 23 1 0 -0.206060 -2.272538 -1.494691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487009 0.000000 3 C 1.534451 2.501244 0.000000 4 H 2.141091 3.422450 1.088287 0.000000 5 H 2.174284 2.797204 1.087736 1.765021 0.000000 6 H 2.194746 2.778424 1.087882 1.757423 1.770482 7 C 1.533083 2.503662 2.525151 2.714594 2.790948 8 H 2.186381 2.772217 3.483770 3.705438 3.805947 9 H 2.168512 2.790037 2.788748 3.087671 2.613550 10 H 2.143212 3.426278 2.716135 2.450906 3.085120 11 C 1.563552 2.391206 2.527747 2.759895 3.487131 12 H 2.147625 3.334182 2.719739 2.501347 3.727991 13 H 2.215754 2.655291 2.778919 3.124577 3.778740 14 H 2.205747 2.648663 3.485275 3.749214 4.340226 15 C 2.602741 1.469381 2.965402 4.009397 3.169945 16 H 2.981110 2.070195 2.899533 3.982418 2.747698 17 H 3.496757 2.134584 4.039941 5.076885 4.200604 18 H 2.779912 2.114187 2.894167 3.822721 3.359067 19 O 3.318387 2.758760 3.443539 4.311921 2.731535 20 H 3.797191 3.492933 3.550560 4.315264 2.618353 21 H 3.791122 3.247323 4.141442 4.918086 3.465502 22 O 2.347021 1.276417 3.616985 4.435776 3.799528 23 H 3.213717 1.888983 4.359617 5.262386 4.472210 6 7 8 9 10 6 H 0.000000 7 C 3.487983 0.000000 8 H 4.343674 1.087371 0.000000 9 H 3.806128 1.088225 1.769878 0.000000 10 H 3.709301 1.088240 1.763218 1.767892 0.000000 11 C 2.756114 2.528150 2.750744 3.484601 2.766154 12 H 3.042517 2.723100 3.045281 3.730961 2.511379 13 H 2.562191 3.491261 3.768949 4.344147 3.760013 14 H 3.773521 2.765761 2.541613 3.761966 3.119381 15 C 2.716192 3.871187 4.237897 4.048141 4.701305 16 H 2.663625 4.122489 4.669418 4.046251 4.919206 17 H 3.783246 4.633700 4.804387 4.783491 5.549291 18 H 2.304011 4.253961 4.686346 4.613017 4.906386 19 O 3.959912 3.464729 3.985997 2.750206 4.325984 20 H 4.062364 3.905444 4.584915 3.091431 4.599929 21 H 4.778837 3.582541 3.920036 2.736961 4.469059 22 O 4.033037 2.703765 2.504237 2.897854 3.753463 23 H 4.624553 3.667202 3.426902 3.763317 4.723877 11 12 13 14 15 11 C 0.000000 12 H 1.088640 0.000000 13 H 1.088069 1.765613 0.000000 14 H 1.088080 1.769836 1.775033 0.000000 15 C 3.242642 4.200171 2.993376 3.642948 0.000000 16 H 3.952114 4.781633 3.772600 4.494604 1.092700 17 H 3.978122 5.014789 3.682948 4.141007 1.087278 18 H 3.002765 3.879349 2.421636 3.559970 1.088016 19 O 4.807676 5.454532 5.184058 5.182911 3.109232 20 H 5.332894 5.857164 5.688998 5.838816 3.721486 21 H 5.259363 5.888016 5.764994 5.484204 3.822230 22 O 3.072491 4.008938 3.518202 2.876731 2.384376 23 H 3.835055 4.840701 4.093299 3.578286 2.437640 16 17 18 19 20 16 H 0.000000 17 H 1.775038 0.000000 18 H 1.755851 1.787106 0.000000 19 O 2.529722 3.581313 4.014225 0.000000 20 H 2.946461 4.295276 4.499974 0.963652 0.000000 21 H 3.388652 4.160371 4.787346 0.963372 1.527574 22 O 2.981917 2.540743 3.181333 2.968944 3.870158 23 H 3.045808 2.166262 3.330706 3.226975 4.174109 21 22 23 21 H 0.000000 22 O 3.091298 0.000000 23 H 3.317398 0.972673 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1201732 1.5033720 1.3803675 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3275892100 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2930606133 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32139. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.72D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000520 -0.000174 -0.001258 Rot= 1.000000 0.000020 0.000494 0.000404 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7105563. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 1503. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1519 791. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1503. Iteration 1 A^-1*A deviation from orthogonality is 1.96D-15 for 689 483. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149978731 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.23547792D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26553 -19.15021 -10.36191 -10.23814 -10.21976 Alpha occ. eigenvalues -- -10.19699 -10.18509 -10.18107 -1.18815 -1.03466 Alpha occ. eigenvalues -- -0.88306 -0.80545 -0.73457 -0.71991 -0.70679 Alpha occ. eigenvalues -- -0.62214 -0.56673 -0.55390 -0.52774 -0.52566 Alpha occ. eigenvalues -- -0.47397 -0.46383 -0.45235 -0.44091 -0.43920 Alpha occ. eigenvalues -- -0.41760 -0.41367 -0.40673 -0.39430 -0.38357 Alpha occ. eigenvalues -- -0.36755 -0.36581 -0.34026 Alpha virt. eigenvalues -- -0.11418 -0.00651 0.02256 0.03698 0.05669 Alpha virt. eigenvalues -- 0.06631 0.07721 0.07987 0.08700 0.09169 Alpha virt. eigenvalues -- 0.10282 0.10946 0.12271 0.13439 0.13849 Alpha virt. eigenvalues -- 0.14455 0.15081 0.15433 0.16339 0.16615 Alpha virt. eigenvalues -- 0.16753 0.19687 0.20564 0.21915 0.23638 Alpha virt. eigenvalues -- 0.24519 0.24939 0.26903 0.27804 0.28746 Alpha virt. eigenvalues -- 0.29961 0.31059 0.32562 0.33340 0.35170 Alpha virt. eigenvalues -- 0.36211 0.37931 0.38144 0.38597 0.38970 Alpha virt. eigenvalues -- 0.39329 0.39621 0.41030 0.42257 0.42940 Alpha virt. eigenvalues -- 0.43672 0.44046 0.44625 0.44748 0.44984 Alpha virt. eigenvalues -- 0.46250 0.46817 0.47714 0.48503 0.49156 Alpha virt. eigenvalues -- 0.50293 0.50932 0.51709 0.52972 0.54449 Alpha virt. eigenvalues -- 0.56960 0.58091 0.59539 0.61570 0.62513 Alpha virt. eigenvalues -- 0.63644 0.64766 0.66148 0.67536 0.69119 Alpha virt. eigenvalues -- 0.71777 0.73432 0.75040 0.76500 0.77923 Alpha virt. eigenvalues -- 0.78753 0.80574 0.82333 0.83186 0.84649 Alpha virt. eigenvalues -- 0.86242 0.88663 0.90200 0.90957 0.91728 Alpha virt. eigenvalues -- 0.92346 0.93693 0.94579 0.95575 0.96291 Alpha virt. eigenvalues -- 0.96411 0.97056 0.98980 0.99800 1.01841 Alpha virt. eigenvalues -- 1.02412 1.04012 1.05971 1.07256 1.07909 Alpha virt. eigenvalues -- 1.09421 1.09905 1.11568 1.12963 1.13859 Alpha virt. eigenvalues -- 1.14830 1.17409 1.18298 1.18833 1.19242 Alpha virt. eigenvalues -- 1.22318 1.23887 1.25829 1.26757 1.27689 Alpha virt. eigenvalues -- 1.28853 1.29475 1.30673 1.30850 1.32964 Alpha virt. eigenvalues -- 1.35053 1.36700 1.37396 1.39592 1.41042 Alpha virt. eigenvalues -- 1.41391 1.43602 1.44710 1.45768 1.47362 Alpha virt. eigenvalues -- 1.48744 1.49967 1.50461 1.50854 1.51930 Alpha virt. eigenvalues -- 1.52954 1.54025 1.55997 1.56974 1.57937 Alpha virt. eigenvalues -- 1.58466 1.59127 1.59936 1.62033 1.63478 Alpha virt. eigenvalues -- 1.68554 1.70612 1.71580 1.74234 1.75256 Alpha virt. eigenvalues -- 1.78422 1.80342 1.83668 1.86323 1.87000 Alpha virt. eigenvalues -- 1.88009 1.88932 1.92860 1.95762 1.97035 Alpha virt. eigenvalues -- 1.99144 2.00135 2.00827 2.04352 2.06296 Alpha virt. eigenvalues -- 2.10567 2.10887 2.13458 2.15225 2.18847 Alpha virt. eigenvalues -- 2.19646 2.23140 2.25327 2.32358 2.36688 Alpha virt. eigenvalues -- 2.37847 2.41783 2.45261 2.48134 2.48489 Alpha virt. eigenvalues -- 2.49310 2.51428 2.52579 2.55356 2.55649 Alpha virt. eigenvalues -- 2.57004 2.60344 2.61292 2.63452 2.64781 Alpha virt. eigenvalues -- 2.66533 2.70038 2.72439 2.73652 2.74299 Alpha virt. eigenvalues -- 2.76425 2.77344 2.78692 2.78982 2.80028 Alpha virt. eigenvalues -- 2.81881 2.83296 2.84973 2.85191 2.85945 Alpha virt. eigenvalues -- 2.86772 2.87635 2.90953 2.91675 2.95191 Alpha virt. eigenvalues -- 2.95836 2.96874 2.98407 2.98966 3.00463 Alpha virt. eigenvalues -- 3.01664 3.02225 3.03874 3.04833 3.06430 Alpha virt. eigenvalues -- 3.07184 3.09953 3.11031 3.12904 3.14122 Alpha virt. eigenvalues -- 3.15587 3.16706 3.18275 3.19308 3.21048 Alpha virt. eigenvalues -- 3.21764 3.23549 3.25298 3.25628 3.26564 Alpha virt. eigenvalues -- 3.27774 3.27898 3.28977 3.29578 3.31167 Alpha virt. eigenvalues -- 3.32521 3.33397 3.34397 3.35180 3.36328 Alpha virt. eigenvalues -- 3.37076 3.37624 3.39142 3.41335 3.42383 Alpha virt. eigenvalues -- 3.43231 3.44206 3.46972 3.47476 3.48499 Alpha virt. eigenvalues -- 3.50346 3.51721 3.53840 3.54637 3.55436 Alpha virt. eigenvalues -- 3.56418 3.57447 3.58248 3.60123 3.61040 Alpha virt. eigenvalues -- 3.62340 3.63124 3.66019 3.67268 3.68656 Alpha virt. eigenvalues -- 3.69092 3.70024 3.71655 3.73040 3.74091 Alpha virt. eigenvalues -- 3.75489 3.76075 3.77650 3.79259 3.82465 Alpha virt. eigenvalues -- 3.82808 3.84682 3.87217 3.89873 3.90898 Alpha virt. eigenvalues -- 3.92738 3.93541 3.94670 3.96237 3.97702 Alpha virt. eigenvalues -- 3.98468 3.99964 4.02504 4.04215 4.04497 Alpha virt. eigenvalues -- 4.05584 4.07108 4.08227 4.09302 4.09478 Alpha virt. eigenvalues -- 4.09876 4.11941 4.12492 4.13751 4.13777 Alpha virt. eigenvalues -- 4.13981 4.14578 4.14802 4.16876 4.18124 Alpha virt. eigenvalues -- 4.18433 4.19206 4.19650 4.21310 4.22045 Alpha virt. eigenvalues -- 4.24023 4.27683 4.27926 4.29001 4.31201 Alpha virt. eigenvalues -- 4.32858 4.35967 4.37861 4.38861 4.40984 Alpha virt. eigenvalues -- 4.44828 4.47194 4.48519 4.49103 4.51140 Alpha virt. eigenvalues -- 4.56946 4.58163 4.59768 4.60296 4.61567 Alpha virt. eigenvalues -- 4.63815 4.64852 4.65550 4.66530 4.67294 Alpha virt. eigenvalues -- 4.68804 4.70019 4.72397 4.72771 4.74578 Alpha virt. eigenvalues -- 4.75956 4.78265 4.79520 4.79784 4.82430 Alpha virt. eigenvalues -- 4.82890 4.85884 4.87119 4.94726 4.96459 Alpha virt. eigenvalues -- 5.03291 5.05833 5.09354 5.13511 5.15034 Alpha virt. eigenvalues -- 5.16388 5.18071 5.19749 5.21560 5.21686 Alpha virt. eigenvalues -- 5.22703 5.25245 5.25547 5.26857 5.30493 Alpha virt. eigenvalues -- 5.31810 5.33686 5.34648 5.36122 5.37701 Alpha virt. eigenvalues -- 5.38775 5.39285 5.42523 5.45301 5.45432 Alpha virt. eigenvalues -- 5.48012 5.50907 5.53391 5.54602 5.57305 Alpha virt. eigenvalues -- 5.58079 5.61235 5.63263 5.65547 5.67597 Alpha virt. eigenvalues -- 5.68825 5.70104 5.70808 5.74396 5.74555 Alpha virt. eigenvalues -- 5.91418 6.00166 6.10131 6.11671 6.37721 Alpha virt. eigenvalues -- 6.40141 6.41446 6.52203 6.53406 6.55573 Alpha virt. eigenvalues -- 6.61237 6.71044 6.74008 6.76709 6.82258 Alpha virt. eigenvalues -- 6.87581 7.02122 7.36093 7.37594 7.39536 Alpha virt. eigenvalues -- 7.45121 7.65155 22.84957 23.10932 23.60808 Alpha virt. eigenvalues -- 23.62120 23.67876 23.83258 43.71620 44.08856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.969717 0.270305 0.308445 -0.033835 -0.047023 -0.010318 2 C 0.270305 4.877790 -0.025470 0.009174 0.000470 -0.019159 3 C 0.308445 -0.025470 4.914616 0.410542 0.420992 0.402336 4 H -0.033835 0.009174 0.410542 0.558647 -0.018081 -0.019305 5 H -0.047023 0.000470 0.420992 -0.018081 0.542717 -0.020158 6 H -0.010318 -0.019159 0.402336 -0.019305 -0.020158 0.559529 7 C 0.312522 -0.048880 -0.052047 -0.010760 -0.006466 0.008517 8 H -0.004870 -0.022947 0.008481 0.000048 -0.000119 -0.000375 9 H -0.039362 -0.005147 -0.008429 0.000108 0.003812 -0.000066 10 H -0.042499 0.012587 -0.008592 0.003200 0.000341 0.000108 11 C 0.288814 0.001359 -0.043743 -0.006630 0.006835 -0.008659 12 H -0.038931 0.007247 -0.007904 0.003294 -0.000003 -0.000081 13 H -0.019508 -0.005267 -0.009481 -0.000015 -0.000143 0.003225 14 H -0.029064 -0.005148 0.008554 -0.000080 -0.000349 -0.000099 15 C -0.046142 0.327987 -0.005577 -0.000003 -0.003396 0.005564 16 H -0.009143 -0.017473 0.001067 0.000140 -0.000347 -0.002736 17 H 0.007638 -0.025071 0.000222 0.000011 -0.000080 0.000243 18 H 0.010714 -0.039514 -0.007516 0.000088 0.000310 -0.001232 19 O -0.008849 0.019460 -0.010285 0.000211 0.010735 0.000115 20 H 0.001480 -0.001893 0.000300 -0.000025 -0.000388 0.000019 21 H 0.000553 -0.002550 0.000583 -0.000019 -0.000362 -0.000014 22 O -0.073748 0.420321 0.002434 -0.000173 0.000219 -0.000084 23 H 0.012361 -0.032590 -0.000620 0.000031 -0.000022 -0.000008 7 8 9 10 11 12 1 C 0.312522 -0.004870 -0.039362 -0.042499 0.288814 -0.038931 2 C -0.048880 -0.022947 -0.005147 0.012587 0.001359 0.007247 3 C -0.052047 0.008481 -0.008429 -0.008592 -0.043743 -0.007904 4 H -0.010760 0.000048 0.000108 0.003200 -0.006630 0.003294 5 H -0.006466 -0.000119 0.003812 0.000341 0.006835 -0.000003 6 H 0.008517 -0.000375 -0.000066 0.000108 -0.008659 -0.000081 7 C 4.930333 0.400667 0.405273 0.416501 -0.047889 -0.008533 8 H 0.400667 0.553279 -0.019334 -0.019176 -0.008172 -0.000135 9 H 0.405273 -0.019334 0.553044 -0.017274 0.006653 -0.000024 10 H 0.416501 -0.019176 -0.017274 0.558655 -0.008539 0.002831 11 C -0.047889 -0.008172 0.006653 -0.008539 4.904130 0.412907 12 H -0.008533 -0.000135 -0.000024 0.002831 0.412907 0.553266 13 H 0.008794 -0.000065 -0.000345 0.000034 0.406337 -0.018542 14 H -0.007893 0.003859 -0.000161 -0.000079 0.409839 -0.017395 15 C 0.003945 -0.001073 0.002150 -0.000096 -0.007506 -0.000172 16 H -0.000003 -0.000012 -0.000210 -0.000026 0.001902 -0.000031 17 H -0.000528 -0.000001 -0.000006 0.000017 -0.000757 0.000040 18 H 0.000627 -0.000010 -0.000106 -0.000035 -0.000978 0.000054 19 O -0.014403 0.000044 0.020282 0.000383 -0.000330 -0.000001 20 H -0.000522 -0.000005 0.000221 0.000008 -0.000002 -0.000001 21 H -0.000663 0.000040 0.000502 0.000005 0.000020 -0.000001 22 O 0.003044 0.005605 -0.000155 0.000141 -0.005235 -0.000033 23 H -0.000784 -0.000176 -0.000205 0.000005 -0.000160 0.000055 13 14 15 16 17 18 1 C -0.019508 -0.029064 -0.046142 -0.009143 0.007638 0.010714 2 C -0.005267 -0.005148 0.327987 -0.017473 -0.025071 -0.039514 3 C -0.009481 0.008554 -0.005577 0.001067 0.000222 -0.007516 4 H -0.000015 -0.000080 -0.000003 0.000140 0.000011 0.000088 5 H -0.000143 -0.000349 -0.003396 -0.000347 -0.000080 0.000310 6 H 0.003225 -0.000099 0.005564 -0.002736 0.000243 -0.001232 7 C 0.008794 -0.007893 0.003945 -0.000003 -0.000528 0.000627 8 H -0.000065 0.003859 -0.001073 -0.000012 -0.000001 -0.000010 9 H -0.000345 -0.000161 0.002150 -0.000210 -0.000006 -0.000106 10 H 0.000034 -0.000079 -0.000096 -0.000026 0.000017 -0.000035 11 C 0.406337 0.409839 -0.007506 0.001902 -0.000757 -0.000978 12 H -0.018542 -0.017395 -0.000172 -0.000031 0.000040 0.000054 13 H 0.534942 -0.015779 -0.003324 0.000091 -0.000070 0.000852 14 H -0.015779 0.525788 0.001903 -0.000039 0.000008 -0.000241 15 C -0.003324 0.001903 4.794604 0.383956 0.402834 0.406989 16 H 0.000091 -0.000039 0.383956 0.502113 -0.010948 -0.011319 17 H -0.000070 0.000008 0.402834 -0.010948 0.532548 -0.016053 18 H 0.000852 -0.000241 0.406989 -0.011319 -0.016053 0.516010 19 O -0.000002 -0.000005 -0.009185 0.012043 -0.000768 0.000944 20 H 0.000000 -0.000000 0.000093 -0.000854 0.000024 -0.000045 21 H 0.000000 -0.000001 0.001214 -0.000803 -0.000017 -0.000045 22 O 0.000407 0.003165 -0.046658 0.000257 -0.005852 0.002721 23 H -0.000004 -0.000421 -0.011778 0.000559 0.006234 0.000557 19 20 21 22 23 1 C -0.008849 0.001480 0.000553 -0.073748 0.012361 2 C 0.019460 -0.001893 -0.002550 0.420321 -0.032590 3 C -0.010285 0.000300 0.000583 0.002434 -0.000620 4 H 0.000211 -0.000025 -0.000019 -0.000173 0.000031 5 H 0.010735 -0.000388 -0.000362 0.000219 -0.000022 6 H 0.000115 0.000019 -0.000014 -0.000084 -0.000008 7 C -0.014403 -0.000522 -0.000663 0.003044 -0.000784 8 H 0.000044 -0.000005 0.000040 0.005605 -0.000176 9 H 0.020282 0.000221 0.000502 -0.000155 -0.000205 10 H 0.000383 0.000008 0.000005 0.000141 0.000005 11 C -0.000330 -0.000002 0.000020 -0.005235 -0.000160 12 H -0.000001 -0.000001 -0.000001 -0.000033 0.000055 13 H -0.000002 0.000000 0.000000 0.000407 -0.000004 14 H -0.000005 -0.000000 -0.000001 0.003165 -0.000421 15 C -0.009185 0.000093 0.001214 -0.046658 -0.011778 16 H 0.012043 -0.000854 -0.000803 0.000257 0.000559 17 H -0.000768 0.000024 -0.000017 -0.005852 0.006234 18 H 0.000944 -0.000045 -0.000045 0.002721 0.000557 19 O 7.781727 0.313107 0.312762 -0.006982 0.000765 20 H 0.313107 0.471523 -0.013369 0.000460 -0.000004 21 H 0.312762 -0.013369 0.465088 0.001553 -0.000233 22 O -0.006982 0.000460 0.001553 7.501715 0.322482 23 H 0.000765 -0.000004 -0.000233 0.322482 0.435357 Mulliken charges: 1 1 C 0.220744 2 C 0.304408 3 C -0.298906 4 H 0.103430 5 H 0.110508 6 H 0.102638 7 C -0.290852 8 H 0.104449 9 H 0.098778 10 H 0.101499 11 C -0.300197 12 H 0.112093 13 H 0.117861 14 H 0.123639 15 C -0.196330 16 H 0.151816 17 H 0.110334 18 H 0.137229 19 O -0.421769 20 H 0.229874 21 H 0.235758 22 O -0.125604 23 H 0.268600 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220744 2 C 0.304408 3 C 0.017670 7 C 0.013874 11 C 0.053396 15 C 0.203049 19 O 0.043863 22 O 0.142996 Electronic spatial extent (au): = 1120.3174 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5639 Y= -4.1556 Z= -0.7078 Tot= 4.4962 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7381 YY= -34.7631 ZZ= -43.0063 XY= -0.2264 XZ= 2.1152 YZ= 3.3101 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7644 YY= 2.7394 ZZ= -5.5038 XY= -0.2264 XZ= 2.1152 YZ= 3.3101 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.6510 YYY= -17.9657 ZZZ= 13.0825 XYY= 4.1059 XXY= 8.5401 XXZ= 0.7287 XZZ= -6.2862 YZZ= -7.6320 YYZ= -4.7976 XYZ= -4.4817 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -382.3136 YYYY= -395.8288 ZZZZ= -326.9593 XXXY= -62.1940 XXXZ= 9.6504 YYYX= -47.9005 YYYZ= 39.2717 ZZZX= 2.2536 ZZZY= 17.4877 XXYY= -182.8636 XXZZ= -123.5116 YYZZ= -113.6121 XXYZ= 10.4157 YYXZ= 4.8312 ZZXY= -13.5945 N-N= 4.352930606133D+02 E-N=-1.763491840352D+03 KE= 3.861003060409D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.414 4.738 113.795 1.446 2.965 116.926 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32139. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003510 -0.000001733 0.000001027 2 6 -0.000014760 0.000008247 0.000010192 3 6 -0.000006922 -0.000000506 -0.000005565 4 1 0.000003544 0.000010379 -0.000001935 5 1 0.000003689 0.000000824 -0.000012734 6 1 -0.000011378 0.000005577 -0.000003804 7 6 0.000007101 -0.000005863 0.000000352 8 1 0.000008623 -0.000005165 -0.000002547 9 1 0.000011566 0.000002705 -0.000008830 10 1 0.000009993 0.000000238 -0.000004532 11 6 0.000003712 -0.000006843 0.000004146 12 1 0.000004745 -0.000007261 0.000002689 13 1 -0.000007908 0.000002491 0.000000741 14 1 -0.000000496 -0.000005388 0.000015401 15 6 -0.000022565 -0.000000393 0.000078491 16 1 0.000089176 0.000001415 -0.000023903 17 1 -0.000017180 0.000031033 0.000021050 18 1 -0.000056697 -0.000033879 -0.000082397 19 8 -0.000956934 0.000606857 0.000048097 20 1 0.000714458 -0.000713880 -0.000846420 21 1 0.000237122 0.000112515 0.000805707 22 8 0.000004843 -0.000005858 -0.000000777 23 1 -0.000007243 0.000004486 0.000005554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956934 RMS 0.000233780 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 64 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09868 NET REACTION COORDINATE UP TO THIS POINT = 6.38816 # OF POINTS ALONG THE PATH = 64 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.476605 0.541304 -0.101079 2 6 0 0.116947 -0.894507 -0.245142 3 6 0 0.005925 1.112397 1.243168 4 1 0 0.343952 2.144649 1.312001 5 1 0 -1.079787 1.101034 1.309905 6 1 0 0.417489 0.571524 2.092743 7 6 0 -0.052498 1.385090 -1.266541 8 1 0 0.323970 1.036272 -2.225240 9 1 0 -1.140425 1.366661 -1.287695 10 1 0 0.274937 2.413222 -1.124934 11 6 0 2.039545 0.524720 -0.138213 12 1 0 2.367279 1.557754 -0.035209 13 1 0 2.462436 -0.053438 0.680815 14 1 0 2.408894 0.132612 -1.083671 15 6 0 0.066431 -1.831726 0.885620 16 1 0 -0.862440 -1.631126 1.426808 17 1 0 0.073162 -2.870497 0.562305 18 1 0 0.888543 -1.642330 1.574930 19 8 0 -2.623560 -0.644036 -0.112591 20 1 0 -3.213365 -0.139855 0.453145 21 1 0 -3.023352 -0.597263 -0.986114 22 8 0 -0.057045 -1.312109 -1.438610 23 1 0 -0.213645 -2.270352 -1.496403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487165 0.000000 3 C 1.534499 2.501011 0.000000 4 H 2.141287 3.422382 1.088368 0.000000 5 H 2.174058 2.798665 1.087821 1.765268 0.000000 6 H 2.194826 2.775838 1.087982 1.757751 1.770608 7 C 1.533045 2.503703 2.525157 2.717165 2.788205 8 H 2.186402 2.773365 3.483792 3.706882 3.804205 9 H 2.168884 2.789405 2.789988 3.093066 2.611850 10 H 2.143135 3.426378 2.715220 2.452661 3.079863 11 C 1.563469 2.392075 2.527684 2.757232 3.487035 12 H 2.147593 3.334914 2.721871 2.500654 3.728296 13 H 2.215536 2.658217 2.776663 3.117364 3.778347 14 H 2.205960 2.647854 3.485458 3.748536 4.340270 15 C 2.602516 1.469543 2.966372 4.008788 3.177249 16 H 2.974379 2.072975 2.883522 3.965482 2.743284 17 H 3.499032 2.135047 4.041229 5.078096 4.202529 18 H 2.783335 2.113590 2.911632 3.834961 3.386828 19 O 3.319064 2.755119 3.440542 4.314204 2.729834 20 H 3.793022 3.485409 3.543458 4.314058 2.612661 21 H 3.785409 3.240195 4.131483 4.913060 3.454470 22 O 2.347107 1.276334 3.615816 4.435745 3.797840 23 H 3.213843 1.888887 4.358492 5.262156 4.471220 6 7 8 9 10 6 H 0.000000 7 C 3.488204 0.000000 8 H 4.343928 1.087431 0.000000 9 H 3.806139 1.088288 1.769915 0.000000 10 H 3.710204 1.088266 1.763256 1.767776 0.000000 11 C 2.758699 2.527846 2.749648 3.484592 2.766568 12 H 3.050001 2.720536 3.040279 3.729507 2.509426 13 H 2.562406 3.490910 3.769039 4.344228 3.759028 14 H 3.774644 2.767778 2.542969 3.763266 3.123565 15 C 2.712194 3.872189 4.239008 4.050862 4.701637 16 H 2.633127 4.124039 4.675472 4.053706 4.915462 17 H 3.782632 4.633626 4.805845 4.780042 5.550241 18 H 2.321890 4.257322 4.683475 4.622268 4.910528 19 O 3.948298 3.472652 3.996830 2.761061 4.332776 20 H 4.046905 3.908178 4.590181 3.097934 4.601825 21 H 4.762857 3.582504 3.925357 2.737401 4.467774 22 O 4.030348 2.702685 2.505763 2.893492 3.753225 23 H 4.621316 3.666205 3.428410 3.759036 4.723619 11 12 13 14 15 11 C 0.000000 12 H 1.088659 0.000000 13 H 1.088076 1.765696 0.000000 14 H 1.088144 1.769755 1.775074 0.000000 15 C 3.239484 4.198857 2.990836 3.636464 0.000000 16 H 3.939350 4.768389 3.755051 4.484965 1.093583 17 H 3.985585 5.022887 3.695741 4.145304 1.087944 18 H 2.992620 3.875531 2.408560 3.539781 1.089444 19 O 4.807410 5.455487 5.181279 5.183799 3.105331 20 H 5.327703 5.853541 5.681023 5.834881 3.715712 21 H 5.254589 5.882790 5.759190 5.481928 3.817597 22 O 3.075818 4.010360 3.524769 2.879940 2.384805 23 H 3.838486 4.842587 4.100780 3.580824 2.438210 16 17 18 19 20 16 H 0.000000 17 H 1.777288 0.000000 18 H 1.757272 1.788476 0.000000 19 O 2.538827 3.561589 4.022336 0.000000 20 H 2.949365 4.274292 4.510153 0.960274 0.000000 21 H 3.400090 4.141689 4.791037 0.961803 1.522102 22 O 2.993502 2.539525 3.175626 2.965071 3.862029 23 H 3.061815 2.163495 3.322998 3.219865 4.163902 21 22 23 21 H 0.000000 22 O 3.084596 0.000000 23 H 3.309694 0.972674 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1224508 1.5027098 1.3808538 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3767794561 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3422394258 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.78D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001407 -0.000564 -0.000033 Rot= 1.000000 -0.000033 -0.000010 0.000155 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7096332. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.25D-15 for 288 233. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 762 219. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149975980 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22879568D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-01 1.68D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.47D-02 3.55D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.37D-04 2.59D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 8.18D-07 1.22D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.51D-09 5.26D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.60D-12 1.69D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.50D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26560 -19.15003 -10.36197 -10.23816 -10.22011 Alpha occ. eigenvalues -- -10.19698 -10.18516 -10.18115 -1.18822 -1.03592 Alpha occ. eigenvalues -- -0.88307 -0.80532 -0.73458 -0.71993 -0.70681 Alpha occ. eigenvalues -- -0.62214 -0.56667 -0.55469 -0.52769 -0.52568 Alpha occ. eigenvalues -- -0.47395 -0.46391 -0.45236 -0.44093 -0.43908 Alpha occ. eigenvalues -- -0.41807 -0.41372 -0.40674 -0.39432 -0.38356 Alpha occ. eigenvalues -- -0.36757 -0.36588 -0.34062 Alpha virt. eigenvalues -- -0.11421 -0.00645 0.02276 0.03700 0.05656 Alpha virt. eigenvalues -- 0.06621 0.07719 0.07989 0.08720 0.09099 Alpha virt. eigenvalues -- 0.10319 0.10925 0.12301 0.13423 0.13877 Alpha virt. eigenvalues -- 0.14434 0.15070 0.15438 0.16317 0.16633 Alpha virt. eigenvalues -- 0.16753 0.19731 0.20615 0.21910 0.23648 Alpha virt. eigenvalues -- 0.24502 0.24922 0.26978 0.27795 0.28680 Alpha virt. eigenvalues -- 0.29947 0.31066 0.32565 0.33359 0.35115 Alpha virt. eigenvalues -- 0.36128 0.37971 0.38137 0.38598 0.38973 Alpha virt. eigenvalues -- 0.39336 0.39727 0.41091 0.42245 0.42923 Alpha virt. eigenvalues -- 0.43718 0.44029 0.44632 0.44756 0.44962 Alpha virt. eigenvalues -- 0.46243 0.46895 0.47616 0.48498 0.49161 Alpha virt. eigenvalues -- 0.50326 0.50961 0.51714 0.52835 0.54418 Alpha virt. eigenvalues -- 0.56943 0.58046 0.59445 0.61583 0.62540 Alpha virt. eigenvalues -- 0.63457 0.64952 0.66077 0.67623 0.69045 Alpha virt. eigenvalues -- 0.71827 0.73468 0.75041 0.76620 0.77959 Alpha virt. eigenvalues -- 0.78783 0.80600 0.82333 0.83035 0.84704 Alpha virt. eigenvalues -- 0.86387 0.88663 0.90203 0.90928 0.91674 Alpha virt. eigenvalues -- 0.92315 0.93685 0.94629 0.95680 0.96214 Alpha virt. eigenvalues -- 0.96453 0.97224 0.98977 0.99780 1.01842 Alpha virt. eigenvalues -- 1.02475 1.04028 1.05980 1.07289 1.07874 Alpha virt. eigenvalues -- 1.09457 1.09851 1.11609 1.12952 1.13622 Alpha virt. eigenvalues -- 1.14878 1.17420 1.18318 1.18792 1.19252 Alpha virt. eigenvalues -- 1.22356 1.24016 1.25824 1.26704 1.27701 Alpha virt. eigenvalues -- 1.28867 1.29491 1.30696 1.30826 1.33020 Alpha virt. eigenvalues -- 1.35063 1.36821 1.37378 1.39630 1.41138 Alpha virt. eigenvalues -- 1.41402 1.43609 1.44647 1.45780 1.47287 Alpha virt. eigenvalues -- 1.48551 1.50003 1.50490 1.50841 1.51964 Alpha virt. eigenvalues -- 1.52956 1.53987 1.55926 1.57031 1.57852 Alpha virt. eigenvalues -- 1.58498 1.59067 1.59964 1.62029 1.63283 Alpha virt. eigenvalues -- 1.68412 1.70667 1.71660 1.74216 1.75291 Alpha virt. eigenvalues -- 1.78383 1.80375 1.83944 1.86289 1.87002 Alpha virt. eigenvalues -- 1.88100 1.88751 1.92695 1.95678 1.97005 Alpha virt. eigenvalues -- 1.99132 2.00194 2.00814 2.04294 2.06310 Alpha virt. eigenvalues -- 2.10417 2.10846 2.13467 2.15216 2.18755 Alpha virt. eigenvalues -- 2.19515 2.23102 2.25266 2.32475 2.36690 Alpha virt. eigenvalues -- 2.38000 2.41724 2.45352 2.48197 2.48516 Alpha virt. eigenvalues -- 2.49320 2.51363 2.52459 2.55356 2.55431 Alpha virt. eigenvalues -- 2.57074 2.60172 2.61332 2.63309 2.64621 Alpha virt. eigenvalues -- 2.66679 2.69959 2.72499 2.73619 2.74746 Alpha virt. eigenvalues -- 2.76538 2.77514 2.78782 2.78879 2.80158 Alpha virt. eigenvalues -- 2.81959 2.83138 2.84940 2.85159 2.85947 Alpha virt. eigenvalues -- 2.86674 2.87640 2.90952 2.91609 2.95130 Alpha virt. eigenvalues -- 2.95838 2.96902 2.98284 2.98985 3.00413 Alpha virt. eigenvalues -- 3.01659 3.02271 3.03828 3.04740 3.06365 Alpha virt. eigenvalues -- 3.07188 3.09732 3.11141 3.12910 3.14091 Alpha virt. eigenvalues -- 3.15551 3.16732 3.18220 3.19223 3.21046 Alpha virt. eigenvalues -- 3.21737 3.23680 3.25371 3.25764 3.26602 Alpha virt. eigenvalues -- 3.27901 3.28141 3.29062 3.29827 3.31311 Alpha virt. eigenvalues -- 3.32641 3.33377 3.34547 3.35142 3.36554 Alpha virt. eigenvalues -- 3.37163 3.37696 3.39200 3.41433 3.42402 Alpha virt. eigenvalues -- 3.43125 3.44170 3.46810 3.47624 3.48615 Alpha virt. eigenvalues -- 3.50334 3.51681 3.53760 3.54676 3.55548 Alpha virt. eigenvalues -- 3.56499 3.57530 3.58278 3.60021 3.60957 Alpha virt. eigenvalues -- 3.62274 3.63202 3.65950 3.67214 3.68654 Alpha virt. eigenvalues -- 3.69157 3.70049 3.71515 3.72783 3.74278 Alpha virt. eigenvalues -- 3.75516 3.76073 3.77607 3.79288 3.82473 Alpha virt. eigenvalues -- 3.82796 3.84640 3.87135 3.89888 3.90785 Alpha virt. eigenvalues -- 3.92650 3.93632 3.94642 3.96201 3.97614 Alpha virt. eigenvalues -- 3.98772 4.00080 4.02651 4.04097 4.04558 Alpha virt. eigenvalues -- 4.05830 4.07130 4.08213 4.09442 4.09577 Alpha virt. eigenvalues -- 4.09967 4.11932 4.12462 4.13800 4.13850 Alpha virt. eigenvalues -- 4.13954 4.14626 4.14758 4.16838 4.18101 Alpha virt. eigenvalues -- 4.18561 4.19077 4.19675 4.21028 4.22184 Alpha virt. eigenvalues -- 4.23865 4.27642 4.27793 4.29089 4.31156 Alpha virt. eigenvalues -- 4.32955 4.35881 4.37888 4.38863 4.40803 Alpha virt. eigenvalues -- 4.44791 4.47136 4.48425 4.49136 4.51092 Alpha virt. eigenvalues -- 4.56954 4.58142 4.59776 4.60311 4.61996 Alpha virt. eigenvalues -- 4.64090 4.64926 4.65476 4.66493 4.67365 Alpha virt. eigenvalues -- 4.68899 4.69795 4.72345 4.72671 4.74559 Alpha virt. eigenvalues -- 4.75967 4.78233 4.79546 4.79770 4.82530 Alpha virt. eigenvalues -- 4.82850 4.85930 4.87122 4.94776 4.96285 Alpha virt. eigenvalues -- 5.03858 5.05756 5.09166 5.13559 5.14973 Alpha virt. eigenvalues -- 5.16199 5.17775 5.19660 5.21437 5.21589 Alpha virt. eigenvalues -- 5.22581 5.25190 5.25403 5.26719 5.30391 Alpha virt. eigenvalues -- 5.31784 5.33659 5.34593 5.36131 5.37357 Alpha virt. eigenvalues -- 5.38781 5.39149 5.42377 5.45297 5.45462 Alpha virt. eigenvalues -- 5.48096 5.50655 5.53319 5.54542 5.57285 Alpha virt. eigenvalues -- 5.58548 5.61137 5.63083 5.65499 5.67600 Alpha virt. eigenvalues -- 5.68825 5.69976 5.70781 5.74284 5.74528 Alpha virt. eigenvalues -- 5.91386 6.00202 6.10142 6.12940 6.37741 Alpha virt. eigenvalues -- 6.40442 6.42219 6.52210 6.53376 6.55872 Alpha virt. eigenvalues -- 6.60987 6.71152 6.74207 6.77040 6.82271 Alpha virt. eigenvalues -- 6.87880 7.02126 7.36545 7.38362 7.40146 Alpha virt. eigenvalues -- 7.45151 7.65669 22.84917 23.11028 23.60635 Alpha virt. eigenvalues -- 23.62077 23.67847 23.83250 43.72196 44.08920 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.970593 0.270558 0.308406 -0.033640 -0.046829 -0.010593 2 C 0.270558 4.877519 -0.025873 0.009122 0.000371 -0.019221 3 C 0.308406 -0.025873 4.914654 0.410383 0.420877 0.402485 4 H -0.033640 0.009122 0.410383 0.558596 -0.018058 -0.019207 5 H -0.046829 0.000371 0.420877 -0.018058 0.543094 -0.020249 6 H -0.010593 -0.019221 0.402485 -0.019207 -0.020249 0.559215 7 C 0.312210 -0.048849 -0.051991 -0.010790 -0.006481 0.008524 8 H -0.004828 -0.022932 0.008488 0.000045 -0.000118 -0.000375 9 H -0.039124 -0.005202 -0.008570 0.000140 0.003838 -0.000075 10 H -0.042484 0.012569 -0.008528 0.003196 0.000332 0.000105 11 C 0.289100 0.001215 -0.043855 -0.006619 0.006839 -0.008585 12 H -0.038938 0.007251 -0.007906 0.003291 -0.000005 -0.000068 13 H -0.019244 -0.005418 -0.009520 -0.000025 -0.000145 0.003235 14 H -0.029283 -0.005002 0.008566 -0.000076 -0.000349 -0.000103 15 C -0.047077 0.328818 -0.004694 -0.000001 -0.003531 0.005876 16 H -0.009382 -0.017613 0.001035 0.000147 -0.000299 -0.002939 17 H 0.007773 -0.025089 0.000204 0.000012 -0.000082 0.000243 18 H 0.010433 -0.038858 -0.007326 0.000077 0.000323 -0.001223 19 O -0.008737 0.018890 -0.010391 0.000224 0.010793 0.000097 20 H 0.001467 -0.001834 0.000297 -0.000025 -0.000361 0.000020 21 H 0.000617 -0.002581 0.000584 -0.000019 -0.000360 -0.000014 22 O -0.074366 0.420521 0.002472 -0.000173 0.000217 -0.000083 23 H 0.012477 -0.032487 -0.000624 0.000031 -0.000022 -0.000008 7 8 9 10 11 12 1 C 0.312210 -0.004828 -0.039124 -0.042484 0.289100 -0.038938 2 C -0.048849 -0.022932 -0.005202 0.012569 0.001215 0.007251 3 C -0.051991 0.008488 -0.008570 -0.008528 -0.043855 -0.007906 4 H -0.010790 0.000045 0.000140 0.003196 -0.006619 0.003291 5 H -0.006481 -0.000118 0.003838 0.000332 0.006839 -0.000005 6 H 0.008524 -0.000375 -0.000075 0.000105 -0.008585 -0.000068 7 C 4.929947 0.400655 0.405500 0.416586 -0.048047 -0.008548 8 H 0.400655 0.553239 -0.019327 -0.019181 -0.008200 -0.000142 9 H 0.405500 -0.019327 0.553028 -0.017330 0.006704 -0.000021 10 H 0.416586 -0.019181 -0.017330 0.558565 -0.008583 0.002836 11 C -0.048047 -0.008200 0.006704 -0.008583 4.903951 0.412895 12 H -0.008548 -0.000142 -0.000021 0.002836 0.412895 0.553369 13 H 0.008799 -0.000064 -0.000346 0.000034 0.406386 -0.018579 14 H -0.007845 0.003860 -0.000165 -0.000072 0.409782 -0.017393 15 C 0.004148 -0.001083 0.002093 -0.000102 -0.007566 -0.000150 16 H -0.000042 -0.000011 -0.000192 -0.000025 0.001924 -0.000033 17 H -0.000531 -0.000002 -0.000007 0.000017 -0.000725 0.000039 18 H 0.000611 -0.000009 -0.000103 -0.000033 -0.000961 0.000058 19 O -0.014024 0.000049 0.019834 0.000370 -0.000321 -0.000001 20 H -0.000522 -0.000005 0.000213 0.000009 -0.000003 -0.000001 21 H -0.000681 0.000039 0.000521 0.000006 0.000020 -0.000001 22 O 0.003217 0.005559 -0.000160 0.000144 -0.005143 -0.000036 23 H -0.000809 -0.000174 -0.000202 0.000005 -0.000170 0.000055 13 14 15 16 17 18 1 C -0.019244 -0.029283 -0.047077 -0.009382 0.007773 0.010433 2 C -0.005418 -0.005002 0.328818 -0.017613 -0.025089 -0.038858 3 C -0.009520 0.008566 -0.004694 0.001035 0.000204 -0.007326 4 H -0.000025 -0.000076 -0.000001 0.000147 0.000012 0.000077 5 H -0.000145 -0.000349 -0.003531 -0.000299 -0.000082 0.000323 6 H 0.003235 -0.000103 0.005876 -0.002939 0.000243 -0.001223 7 C 0.008799 -0.007845 0.004148 -0.000042 -0.000531 0.000611 8 H -0.000064 0.003860 -0.001083 -0.000011 -0.000002 -0.000009 9 H -0.000346 -0.000165 0.002093 -0.000192 -0.000007 -0.000103 10 H 0.000034 -0.000072 -0.000102 -0.000025 0.000017 -0.000033 11 C 0.406386 0.409782 -0.007566 0.001924 -0.000725 -0.000961 12 H -0.018579 -0.017393 -0.000150 -0.000033 0.000039 0.000058 13 H 0.535227 -0.015765 -0.003468 0.000101 -0.000067 0.000875 14 H -0.015765 0.525812 0.001924 -0.000040 0.000005 -0.000249 15 C -0.003468 0.001924 4.792317 0.385030 0.402725 0.405862 16 H 0.000101 -0.000040 0.385030 0.503106 -0.011114 -0.011481 17 H -0.000067 0.000005 0.402725 -0.011114 0.533512 -0.015924 18 H 0.000875 -0.000249 0.405862 -0.011481 -0.015924 0.515743 19 O -0.000003 -0.000005 -0.008019 0.011274 -0.000803 0.000954 20 H 0.000000 -0.000000 -0.000007 -0.000801 0.000026 -0.000046 21 H 0.000000 -0.000001 0.001134 -0.000765 -0.000015 -0.000046 22 O 0.000407 0.003138 -0.046743 0.000400 -0.005946 0.002684 23 H -0.000003 -0.000417 -0.011915 0.000556 0.006290 0.000555 19 20 21 22 23 1 C -0.008737 0.001467 0.000617 -0.074366 0.012477 2 C 0.018890 -0.001834 -0.002581 0.420521 -0.032487 3 C -0.010391 0.000297 0.000584 0.002472 -0.000624 4 H 0.000224 -0.000025 -0.000019 -0.000173 0.000031 5 H 0.010793 -0.000361 -0.000360 0.000217 -0.000022 6 H 0.000097 0.000020 -0.000014 -0.000083 -0.000008 7 C -0.014024 -0.000522 -0.000681 0.003217 -0.000809 8 H 0.000049 -0.000005 0.000039 0.005559 -0.000174 9 H 0.019834 0.000213 0.000521 -0.000160 -0.000202 10 H 0.000370 0.000009 0.000006 0.000144 0.000005 11 C -0.000321 -0.000003 0.000020 -0.005143 -0.000170 12 H -0.000001 -0.000001 -0.000001 -0.000036 0.000055 13 H -0.000003 0.000000 0.000000 0.000407 -0.000003 14 H -0.000005 -0.000000 -0.000001 0.003138 -0.000417 15 C -0.008019 -0.000007 0.001134 -0.046743 -0.011915 16 H 0.011274 -0.000801 -0.000765 0.000400 0.000556 17 H -0.000803 0.000026 -0.000015 -0.005946 0.006290 18 H 0.000954 -0.000046 -0.000046 0.002684 0.000555 19 O 7.777537 0.314207 0.313323 -0.007049 0.000778 20 H 0.314207 0.472686 -0.013578 0.000466 -0.000004 21 H 0.313323 -0.013578 0.465606 0.001561 -0.000240 22 O -0.007049 0.000466 0.001561 7.501535 0.322431 23 H 0.000778 -0.000004 -0.000240 0.322431 0.435301 Mulliken charges: 1 1 C 0.220892 2 C 0.304125 3 C -0.299172 4 H 0.103370 5 H 0.110206 6 H 0.102940 7 C -0.291035 8 H 0.104515 9 H 0.098951 10 H 0.101568 11 C -0.300038 12 H 0.112029 13 H 0.117581 14 H 0.123677 15 C -0.195571 16 H 0.151166 17 H 0.109460 18 H 0.138085 19 O -0.418979 20 H 0.227796 21 H 0.234889 22 O -0.125051 23 H 0.268597 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220892 2 C 0.304125 3 C 0.017344 7 C 0.013999 11 C 0.053249 15 C 0.203139 19 O 0.043706 22 O 0.143546 APT charges: 1 1 C 0.158832 2 C 0.069344 3 C -0.991375 4 H 0.427799 5 H 0.273141 6 H 0.327392 7 C -1.030877 8 H 0.368755 9 H 0.254928 10 H 0.428197 11 C -1.096844 12 H 0.427787 13 H 0.346884 14 H 0.382323 15 C -0.957751 16 H 0.305727 17 H 0.529100 18 H 0.355943 19 O -1.113662 20 H 0.575409 21 H 0.574346 22 O -0.348071 23 H 0.732672 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.158832 2 C 0.069344 3 C 0.036958 7 C 0.021003 11 C 0.060150 15 C 0.233018 19 O 0.036094 22 O 0.384601 Electronic spatial extent (au): = 1120.1363 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5577 Y= -4.1350 Z= -0.7127 Tot= 4.4758 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8057 YY= -34.8058 ZZ= -43.0018 XY= -0.2604 XZ= 2.1350 YZ= 3.3018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7320 YY= 2.7319 ZZ= -5.4640 XY= -0.2604 XZ= 2.1350 YZ= 3.3018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.1635 YYY= -17.8034 ZZZ= 13.1108 XYY= 4.1232 XXY= 8.6917 XXZ= 0.7436 XZZ= -6.2616 YZZ= -7.6245 YYZ= -4.8025 XYZ= -4.5118 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.3451 YYYY= -396.3279 ZZZZ= -326.9754 XXXY= -63.0418 XXXZ= 9.7568 YYYX= -47.9060 YYYZ= 39.3404 ZZZX= 2.1936 ZZZY= 17.5493 XXYY= -182.9764 XXZZ= -123.5355 YYZZ= -113.6138 XXYZ= 10.3133 YYXZ= 5.0237 ZZXY= -13.6894 N-N= 4.353422394258D+02 E-N=-1.763584521083D+03 KE= 3.861046223693D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.437 4.718 113.744 1.525 2.955 116.954 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32140. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005100 -0.000008587 -0.000004046 2 6 0.000009864 0.000014809 0.000078650 3 6 -0.000008684 0.000017034 0.000048073 4 1 -0.000024002 -0.000039918 -0.000000729 5 1 0.000066608 0.000004366 0.000004932 6 1 -0.000023506 0.000059407 -0.000064439 7 6 -0.000008352 0.000000361 -0.000014176 8 1 -0.000005603 -0.000000408 0.000023629 9 1 0.000028427 -0.000004087 -0.000000206 10 1 0.000000398 -0.000013111 -0.000009773 11 6 0.000026180 -0.000011491 -0.000003416 12 1 0.000004608 -0.000026672 -0.000001858 13 1 -0.000018042 0.000018240 -0.000027744 14 1 -0.000012117 0.000010434 0.000034853 15 6 -0.000141049 -0.000119550 0.000644878 16 1 0.000733351 -0.000198989 -0.000417861 17 1 0.000001739 0.000475740 0.000246001 18 1 -0.000616751 -0.000189270 -0.000520427 19 8 0.001382328 -0.000966191 -0.000701854 20 1 -0.001202612 0.001021293 0.001493017 21 1 -0.000190228 -0.000021706 -0.000808796 22 8 -0.000000925 -0.000013998 -0.000001557 23 1 -0.000006733 -0.000007706 0.000002849 ------------------------------------------------------------------- Cartesian Forces: Max 0.001493017 RMS 0.000398422 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 65 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09737 NET REACTION COORDINATE UP TO THIS POINT = 6.48553 # OF POINTS ALONG THE PATH = 65 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477339 0.541113 -0.101525 2 6 0 0.116386 -0.894480 -0.244689 3 6 0 0.006272 1.113674 1.241978 4 1 0 0.343686 2.146144 1.309525 5 1 0 -1.079368 1.101691 1.308469 6 1 0 0.418201 0.574228 2.092146 7 6 0 -0.050525 1.384428 -1.267865 8 1 0 0.325442 1.034084 -2.226158 9 1 0 -1.138403 1.367382 -1.288777 10 1 0 0.278289 2.412250 -1.127342 11 6 0 2.040236 0.523171 -0.137892 12 1 0 2.368926 1.555879 -0.035024 13 1 0 2.462221 -0.055107 0.681447 14 1 0 2.409628 0.130472 -1.083021 15 6 0 0.064521 -1.830874 0.886767 16 1 0 -0.862575 -1.629638 1.427889 17 1 0 0.070312 -2.869286 0.564931 18 1 0 0.886253 -1.642400 1.574847 19 8 0 -2.618519 -0.637525 -0.122726 20 1 0 -3.217913 -0.172034 0.471007 21 1 0 -3.028288 -0.569159 -0.991300 22 8 0 -0.056907 -1.313004 -1.437877 23 1 0 -0.215213 -2.271011 -1.494809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487182 0.000000 3 C 1.534514 2.500997 0.000000 4 H 2.141273 3.422373 1.088304 0.000000 5 H 2.173861 2.797647 1.087740 1.765210 0.000000 6 H 2.194718 2.776507 1.087875 1.757546 1.770616 7 C 1.533026 2.503631 2.525044 2.716349 2.788540 8 H 2.186357 2.772955 3.483701 3.706489 3.804162 9 H 2.168620 2.789379 2.789152 3.090992 2.611468 10 H 2.143146 3.426332 2.715507 2.452226 3.081230 11 C 1.563423 2.392141 2.527795 2.758141 3.486916 12 H 2.147621 3.334989 2.721841 2.501564 3.728538 13 H 2.215463 2.658047 2.777036 3.119003 3.778120 14 H 2.205833 2.648072 3.485460 3.749044 4.339999 15 C 2.602588 1.469597 2.966467 4.009156 3.175886 16 H 2.974330 2.072762 2.883612 3.965552 2.742521 17 H 3.498666 2.134823 4.040602 5.077765 4.200391 18 H 2.783014 2.112533 2.912235 3.836384 3.385951 19 O 3.312699 2.749656 3.437824 4.309850 2.728035 20 H 3.806740 3.485930 3.555673 4.331518 2.626232 21 H 3.783361 3.248421 4.126500 4.902741 3.446587 22 O 2.347127 1.276280 3.615851 4.435583 3.797183 23 H 3.213863 1.888809 4.358343 5.261931 4.469928 6 7 8 9 10 6 H 0.000000 7 C 3.487951 0.000000 8 H 4.343710 1.087390 0.000000 9 H 3.805621 1.088213 1.769919 0.000000 10 H 3.709853 1.088248 1.763225 1.767718 0.000000 11 C 2.758020 2.527822 2.749983 3.484391 2.766241 12 H 3.048576 2.720853 3.041244 3.729449 2.509442 13 H 2.562059 3.490841 3.769128 4.343932 3.758873 14 H 3.774174 2.767477 2.543051 3.763085 3.122673 15 C 2.713401 3.872188 4.238675 4.050785 4.701748 16 H 2.634132 4.124453 4.675346 4.054440 4.916059 17 H 3.783016 4.633339 4.805369 4.779810 5.549926 18 H 2.323814 4.256790 4.682491 4.621511 4.910361 19 O 3.949135 3.463269 3.985676 2.751376 4.324567 20 H 4.050473 3.934286 4.613544 3.129058 4.632135 21 H 4.763744 3.572123 3.916984 2.722195 4.454296 22 O 4.030935 2.702793 2.505275 2.894190 3.753173 23 H 4.621996 3.666179 3.427949 3.759339 4.723507 11 12 13 14 15 11 C 0.000000 12 H 1.088625 0.000000 13 H 1.088022 1.765591 0.000000 14 H 1.088086 1.769673 1.774980 0.000000 15 C 3.239584 4.198819 2.990730 3.636821 0.000000 16 H 3.938600 4.767623 3.753743 4.484414 1.092161 17 H 3.985390 5.022516 3.695187 4.145684 1.087158 18 H 2.992466 3.875435 2.408597 3.539494 1.088219 19 O 4.801192 5.449158 5.176854 5.176316 3.105135 20 H 5.338746 5.869798 5.685233 5.846002 3.701213 21 H 5.254658 5.878790 5.762639 5.483505 3.832039 22 O 3.075632 4.010381 3.524180 2.879816 2.384722 23 H 3.838715 4.842917 4.100607 3.581408 2.438007 16 17 18 19 20 16 H 0.000000 17 H 1.775304 0.000000 18 H 1.755038 1.786321 0.000000 19 O 2.544020 3.561383 4.021810 0.000000 20 H 2.930504 4.253989 4.497179 0.963573 0.000000 21 H 3.415758 4.160981 4.802144 0.962811 1.527092 22 O 2.993655 2.539574 3.174045 2.957660 3.864921 23 H 3.061471 2.163790 3.321321 3.213529 4.157686 21 22 23 21 H 0.000000 22 O 3.095455 0.000000 23 H 3.326141 0.972666 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1225511 1.5047268 1.3824941 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4609539360 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4264120321 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32139. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.76D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.001168 0.001026 -0.001931 Rot= 1.000000 0.000195 0.000567 0.000472 Ang= 0.09 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1012. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1522 1060. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1012. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1510 776. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149991546 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21873046D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26552 -19.15023 -10.36192 -10.23807 -10.21982 Alpha occ. eigenvalues -- -10.19691 -10.18501 -10.18105 -1.18816 -1.03487 Alpha occ. eigenvalues -- -0.88301 -0.80541 -0.73453 -0.71988 -0.70678 Alpha occ. eigenvalues -- -0.62208 -0.56680 -0.55409 -0.52777 -0.52565 Alpha occ. eigenvalues -- -0.47390 -0.46386 -0.45237 -0.44087 -0.43909 Alpha occ. eigenvalues -- -0.41783 -0.41366 -0.40667 -0.39427 -0.38350 Alpha occ. eigenvalues -- -0.36750 -0.36580 -0.34034 Alpha virt. eigenvalues -- -0.11411 -0.00644 0.02259 0.03698 0.05650 Alpha virt. eigenvalues -- 0.06621 0.07729 0.07989 0.08750 0.09072 Alpha virt. eigenvalues -- 0.10361 0.10933 0.12298 0.13379 0.13890 Alpha virt. eigenvalues -- 0.14438 0.15072 0.15440 0.16294 0.16660 Alpha virt. eigenvalues -- 0.16759 0.19727 0.20620 0.21923 0.23667 Alpha virt. eigenvalues -- 0.24510 0.24927 0.26967 0.27809 0.28679 Alpha virt. eigenvalues -- 0.29970 0.31085 0.32626 0.33351 0.35131 Alpha virt. eigenvalues -- 0.36117 0.37955 0.38112 0.38589 0.38996 Alpha virt. eigenvalues -- 0.39333 0.39729 0.41111 0.42244 0.42949 Alpha virt. eigenvalues -- 0.43757 0.44044 0.44608 0.44763 0.44968 Alpha virt. eigenvalues -- 0.46270 0.46818 0.47590 0.48533 0.49190 Alpha virt. eigenvalues -- 0.50400 0.50978 0.51624 0.52733 0.54472 Alpha virt. eigenvalues -- 0.57012 0.58044 0.59476 0.61678 0.62763 Alpha virt. eigenvalues -- 0.63525 0.65115 0.66009 0.67671 0.69091 Alpha virt. eigenvalues -- 0.71737 0.73401 0.74978 0.76641 0.78017 Alpha virt. eigenvalues -- 0.78897 0.80566 0.82402 0.83071 0.84723 Alpha virt. eigenvalues -- 0.86440 0.88724 0.90057 0.90940 0.91608 Alpha virt. eigenvalues -- 0.92358 0.93662 0.94651 0.95660 0.96334 Alpha virt. eigenvalues -- 0.96484 0.97291 0.98996 0.99735 1.01769 Alpha virt. eigenvalues -- 1.02696 1.04028 1.05969 1.07309 1.07910 Alpha virt. eigenvalues -- 1.09533 1.09786 1.11604 1.12949 1.13669 Alpha virt. eigenvalues -- 1.14926 1.17451 1.18463 1.18879 1.19247 Alpha virt. eigenvalues -- 1.22321 1.24037 1.25903 1.26619 1.27682 Alpha virt. eigenvalues -- 1.28849 1.29515 1.30717 1.30841 1.33012 Alpha virt. eigenvalues -- 1.35111 1.36856 1.37413 1.39652 1.41218 Alpha virt. eigenvalues -- 1.41428 1.43643 1.44743 1.45875 1.47353 Alpha virt. eigenvalues -- 1.48570 1.50017 1.50547 1.50862 1.52017 Alpha virt. eigenvalues -- 1.52930 1.54002 1.56020 1.56997 1.57894 Alpha virt. eigenvalues -- 1.58543 1.59069 1.59903 1.62049 1.63271 Alpha virt. eigenvalues -- 1.68316 1.70673 1.71735 1.74127 1.75332 Alpha virt. eigenvalues -- 1.78703 1.80400 1.83824 1.86478 1.86938 Alpha virt. eigenvalues -- 1.87817 1.88657 1.92899 1.95884 1.96922 Alpha virt. eigenvalues -- 1.99378 2.00149 2.00781 2.04397 2.06331 Alpha virt. eigenvalues -- 2.10416 2.10869 2.13469 2.15296 2.18615 Alpha virt. eigenvalues -- 2.19377 2.23084 2.25280 2.32406 2.36756 Alpha virt. eigenvalues -- 2.38142 2.41844 2.45360 2.48240 2.48505 Alpha virt. eigenvalues -- 2.49353 2.51398 2.52584 2.55408 2.55497 Alpha virt. eigenvalues -- 2.57110 2.60164 2.61260 2.63232 2.64639 Alpha virt. eigenvalues -- 2.66681 2.70000 2.72576 2.73618 2.74846 Alpha virt. eigenvalues -- 2.76577 2.77529 2.78772 2.78889 2.80127 Alpha virt. eigenvalues -- 2.81984 2.83136 2.84995 2.85176 2.85953 Alpha virt. eigenvalues -- 2.86544 2.87668 2.90938 2.91640 2.95148 Alpha virt. eigenvalues -- 2.95917 2.96937 2.98377 2.99060 3.00385 Alpha virt. eigenvalues -- 3.01737 3.02276 3.03805 3.04771 3.06487 Alpha virt. eigenvalues -- 3.07145 3.09778 3.11127 3.12953 3.14180 Alpha virt. eigenvalues -- 3.15617 3.16722 3.18243 3.19279 3.21037 Alpha virt. eigenvalues -- 3.21798 3.23685 3.25308 3.25779 3.26393 Alpha virt. eigenvalues -- 3.27735 3.28068 3.29020 3.29645 3.31188 Alpha virt. eigenvalues -- 3.32656 3.33359 3.34509 3.35062 3.36433 Alpha virt. eigenvalues -- 3.37091 3.37579 3.39252 3.41426 3.42398 Alpha virt. eigenvalues -- 3.43094 3.44183 3.46853 3.47634 3.48634 Alpha virt. eigenvalues -- 3.50357 3.51758 3.53812 3.54624 3.55510 Alpha virt. eigenvalues -- 3.56563 3.57606 3.58262 3.60046 3.60969 Alpha virt. eigenvalues -- 3.62326 3.63213 3.65975 3.67260 3.68660 Alpha virt. eigenvalues -- 3.68998 3.70293 3.71633 3.72781 3.74301 Alpha virt. eigenvalues -- 3.75536 3.76077 3.77651 3.79300 3.82572 Alpha virt. eigenvalues -- 3.82917 3.84627 3.87225 3.89932 3.90758 Alpha virt. eigenvalues -- 3.92685 3.93762 3.94744 3.96242 3.97528 Alpha virt. eigenvalues -- 3.98745 3.99952 4.02694 4.04077 4.04633 Alpha virt. eigenvalues -- 4.05869 4.07127 4.08215 4.09242 4.09591 Alpha virt. eigenvalues -- 4.09893 4.11941 4.12522 4.13851 4.13902 Alpha virt. eigenvalues -- 4.14021 4.14628 4.14757 4.16912 4.18109 Alpha virt. eigenvalues -- 4.18455 4.19112 4.19753 4.21083 4.22229 Alpha virt. eigenvalues -- 4.23951 4.27634 4.27861 4.29219 4.31201 Alpha virt. eigenvalues -- 4.32964 4.35884 4.37899 4.38929 4.40773 Alpha virt. eigenvalues -- 4.44848 4.47215 4.48515 4.49202 4.51170 Alpha virt. eigenvalues -- 4.56966 4.58154 4.59869 4.60302 4.61753 Alpha virt. eigenvalues -- 4.63906 4.64860 4.65539 4.66489 4.67364 Alpha virt. eigenvalues -- 4.68899 4.69819 4.72394 4.72759 4.74599 Alpha virt. eigenvalues -- 4.76055 4.78233 4.79588 4.79772 4.82546 Alpha virt. eigenvalues -- 4.82926 4.86202 4.87134 4.94847 4.96304 Alpha virt. eigenvalues -- 5.02819 5.05795 5.09271 5.13621 5.15028 Alpha virt. eigenvalues -- 5.16286 5.17998 5.19749 5.21504 5.21659 Alpha virt. eigenvalues -- 5.22670 5.25285 5.25536 5.26831 5.30501 Alpha virt. eigenvalues -- 5.31838 5.33686 5.34591 5.36221 5.37515 Alpha virt. eigenvalues -- 5.38899 5.39217 5.42413 5.45309 5.45548 Alpha virt. eigenvalues -- 5.48153 5.50767 5.53370 5.54590 5.57309 Alpha virt. eigenvalues -- 5.58066 5.61271 5.63305 5.65530 5.67612 Alpha virt. eigenvalues -- 5.68852 5.70032 5.70816 5.74315 5.74545 Alpha virt. eigenvalues -- 5.91429 6.00233 6.10140 6.11858 6.37673 Alpha virt. eigenvalues -- 6.40230 6.41534 6.52022 6.53358 6.55867 Alpha virt. eigenvalues -- 6.61059 6.71074 6.74178 6.76637 6.82299 Alpha virt. eigenvalues -- 6.87746 7.02155 7.36177 7.37851 7.39787 Alpha virt. eigenvalues -- 7.45220 7.64992 22.84956 23.11094 23.60977 Alpha virt. eigenvalues -- 23.62124 23.68174 23.83292 43.71953 44.08977 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.971894 0.270285 0.307988 -0.033610 -0.047132 -0.010573 2 C 0.270285 4.876672 -0.025836 0.009114 0.000526 -0.019246 3 C 0.307988 -0.025836 4.915301 0.410299 0.420880 0.402420 4 H -0.033610 0.009114 0.410299 0.558713 -0.018026 -0.019195 5 H -0.047132 0.000526 0.420880 -0.018026 0.543087 -0.020251 6 H -0.010573 -0.019246 0.402420 -0.019195 -0.020251 0.559329 7 C 0.311508 -0.048677 -0.051665 -0.010834 -0.006616 0.008506 8 H -0.004804 -0.022966 0.008479 0.000047 -0.000115 -0.000375 9 H -0.039241 -0.004962 -0.008609 0.000143 0.003916 -0.000070 10 H -0.042401 0.012543 -0.008566 0.003205 0.000349 0.000107 11 C 0.288703 0.001210 -0.043742 -0.006625 0.006726 -0.008578 12 H -0.039003 0.007259 -0.007905 0.003289 -0.000006 -0.000071 13 H -0.019253 -0.005402 -0.009507 -0.000022 -0.000142 0.003239 14 H -0.029316 -0.004994 0.008557 -0.000077 -0.000348 -0.000102 15 C -0.047169 0.329827 -0.004618 -0.000004 -0.003564 0.005888 16 H -0.009387 -0.018156 0.000992 0.000147 -0.000308 -0.002941 17 H 0.007770 -0.024946 0.000197 0.000012 -0.000078 0.000243 18 H 0.010380 -0.039035 -0.007253 0.000073 0.000300 -0.001230 19 O -0.009573 0.019182 -0.010693 0.000224 0.011324 0.000108 20 H 0.001468 -0.001781 0.000290 -0.000025 -0.000343 0.000021 21 H 0.000719 -0.002603 0.000569 -0.000019 -0.000363 -0.000014 22 O -0.074162 0.420284 0.002476 -0.000173 0.000213 -0.000083 23 H 0.012468 -0.032665 -0.000619 0.000031 -0.000025 -0.000008 7 8 9 10 11 12 1 C 0.311508 -0.004804 -0.039241 -0.042401 0.288703 -0.039003 2 C -0.048677 -0.022966 -0.004962 0.012543 0.001210 0.007259 3 C -0.051665 0.008479 -0.008609 -0.008566 -0.043742 -0.007905 4 H -0.010834 0.000047 0.000143 0.003205 -0.006625 0.003289 5 H -0.006616 -0.000115 0.003916 0.000349 0.006726 -0.000006 6 H 0.008506 -0.000375 -0.000070 0.000107 -0.008578 -0.000071 7 C 4.930040 0.400610 0.405923 0.416680 -0.047897 -0.008556 8 H 0.400610 0.553305 -0.019317 -0.019173 -0.008199 -0.000141 9 H 0.405923 -0.019317 0.552677 -0.017426 0.006627 -0.000017 10 H 0.416680 -0.019173 -0.017426 0.558573 -0.008612 0.002846 11 C -0.047897 -0.008199 0.006627 -0.008612 4.904127 0.412962 12 H -0.008556 -0.000141 -0.000017 0.002846 0.412962 0.553389 13 H 0.008792 -0.000064 -0.000345 0.000035 0.406372 -0.018586 14 H -0.007831 0.003862 -0.000165 -0.000076 0.409807 -0.017391 15 C 0.004321 -0.001081 0.001956 -0.000115 -0.007543 -0.000143 16 H -0.000054 -0.000011 -0.000173 -0.000024 0.001929 -0.000034 17 H -0.000536 -0.000002 -0.000005 0.000017 -0.000734 0.000039 18 H 0.000612 -0.000010 -0.000103 -0.000033 -0.000920 0.000056 19 O -0.014025 0.000058 0.019711 0.000366 -0.000350 -0.000001 20 H -0.000452 -0.000005 0.000153 0.000007 -0.000003 -0.000001 21 H -0.000657 0.000042 0.000459 0.000004 0.000022 -0.000001 22 O 0.003183 0.005570 -0.000169 0.000145 -0.005126 -0.000035 23 H -0.000793 -0.000178 -0.000208 0.000005 -0.000160 0.000055 13 14 15 16 17 18 1 C -0.019253 -0.029316 -0.047169 -0.009387 0.007770 0.010380 2 C -0.005402 -0.004994 0.329827 -0.018156 -0.024946 -0.039035 3 C -0.009507 0.008557 -0.004618 0.000992 0.000197 -0.007253 4 H -0.000022 -0.000077 -0.000004 0.000147 0.000012 0.000073 5 H -0.000142 -0.000348 -0.003564 -0.000308 -0.000078 0.000300 6 H 0.003239 -0.000102 0.005888 -0.002941 0.000243 -0.001230 7 C 0.008792 -0.007831 0.004321 -0.000054 -0.000536 0.000612 8 H -0.000064 0.003862 -0.001081 -0.000011 -0.000002 -0.000010 9 H -0.000345 -0.000165 0.001956 -0.000173 -0.000005 -0.000103 10 H 0.000035 -0.000076 -0.000115 -0.000024 0.000017 -0.000033 11 C 0.406372 0.409807 -0.007543 0.001929 -0.000734 -0.000920 12 H -0.018586 -0.017391 -0.000143 -0.000034 0.000039 0.000056 13 H 0.535270 -0.015764 -0.003486 0.000101 -0.000066 0.000874 14 H -0.015764 0.525837 0.001927 -0.000040 0.000006 -0.000249 15 C -0.003486 0.001927 4.790051 0.386028 0.402704 0.406272 16 H 0.000101 -0.000040 0.386028 0.503034 -0.011094 -0.011527 17 H -0.000066 0.000006 0.402704 -0.011094 0.533466 -0.015959 18 H 0.000874 -0.000249 0.406272 -0.011527 -0.015959 0.515450 19 O -0.000003 -0.000005 -0.007341 0.011014 -0.000857 0.000958 20 H 0.000000 -0.000000 -0.000083 -0.000829 0.000028 -0.000045 21 H 0.000000 -0.000001 0.001102 -0.000730 -0.000015 -0.000046 22 O 0.000408 0.003128 -0.046699 0.000396 -0.005945 0.002686 23 H -0.000004 -0.000417 -0.011880 0.000554 0.006264 0.000567 19 20 21 22 23 1 C -0.009573 0.001468 0.000719 -0.074162 0.012468 2 C 0.019182 -0.001781 -0.002603 0.420284 -0.032665 3 C -0.010693 0.000290 0.000569 0.002476 -0.000619 4 H 0.000224 -0.000025 -0.000019 -0.000173 0.000031 5 H 0.011324 -0.000343 -0.000363 0.000213 -0.000025 6 H 0.000108 0.000021 -0.000014 -0.000083 -0.000008 7 C -0.014025 -0.000452 -0.000657 0.003183 -0.000793 8 H 0.000058 -0.000005 0.000042 0.005570 -0.000178 9 H 0.019711 0.000153 0.000459 -0.000169 -0.000208 10 H 0.000366 0.000007 0.000004 0.000145 0.000005 11 C -0.000350 -0.000003 0.000022 -0.005126 -0.000160 12 H -0.000001 -0.000001 -0.000001 -0.000035 0.000055 13 H -0.000003 0.000000 0.000000 0.000408 -0.000004 14 H -0.000005 -0.000000 -0.000001 0.003128 -0.000417 15 C -0.007341 -0.000083 0.001102 -0.046699 -0.011880 16 H 0.011014 -0.000829 -0.000730 0.000396 0.000554 17 H -0.000857 0.000028 -0.000015 -0.005945 0.006264 18 H 0.000958 -0.000045 -0.000046 0.002686 0.000567 19 O 7.781493 0.312962 0.312923 -0.007156 0.000865 20 H 0.312962 0.472040 -0.013420 0.000479 -0.000003 21 H 0.312923 -0.013420 0.465419 0.001530 -0.000239 22 O -0.007156 0.000479 0.001530 7.501389 0.322581 23 H 0.000865 -0.000003 -0.000239 0.322581 0.435431 Mulliken charges: 1 1 C 0.222441 2 C 0.304368 3 C -0.299433 4 H 0.103313 5 H 0.109994 6 H 0.102876 7 C -0.291582 8 H 0.104469 9 H 0.099243 10 H 0.101545 11 C -0.299995 12 H 0.111996 13 H 0.117553 14 H 0.123652 15 C -0.196350 16 H 0.151113 17 H 0.109490 18 H 0.138182 19 O -0.421186 20 H 0.229538 21 H 0.235316 22 O -0.124921 23 H 0.268378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222441 2 C 0.304368 3 C 0.016750 7 C 0.013675 11 C 0.053206 15 C 0.202435 19 O 0.043668 22 O 0.143457 Electronic spatial extent (au): = 1119.2943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6021 Y= -4.1671 Z= -0.6529 Tot= 4.5120 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5940 YY= -34.8628 ZZ= -42.9548 XY= -0.1301 XZ= 1.9659 YZ= 3.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8765 YY= 2.6077 ZZ= -5.4843 XY= -0.1301 XZ= 1.9659 YZ= 3.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.2300 YYY= -17.8503 ZZZ= 13.2963 XYY= 4.1840 XXY= 8.1950 XXZ= 1.3154 XZZ= -6.5094 YZZ= -7.6256 YYZ= -4.5980 XYZ= -4.1367 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -378.8796 YYYY= -395.9916 ZZZZ= -327.1066 XXXY= -61.1299 XXXZ= 7.8453 YYYX= -47.7823 YYYZ= 39.1220 ZZZX= 1.8885 ZZZY= 17.4122 XXYY= -183.0964 XXZZ= -122.7994 YYZZ= -113.6755 XXYZ= 9.1596 YYXZ= 4.5770 ZZXY= -13.6704 N-N= 4.354264120321D+02 E-N=-1.763765356792D+03 KE= 3.861022060942D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.424 4.733 113.611 1.482 2.897 116.995 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32139. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004369 0.000000193 -0.000000977 2 6 -0.000006670 0.000001904 -0.000003151 3 6 0.000000369 0.000003927 -0.000003685 4 1 -0.000000539 0.000002830 -0.000005106 5 1 0.000000222 0.000002215 -0.000005168 6 1 -0.000001785 0.000005020 -0.000002412 7 6 0.000008277 -0.000000129 -0.000003610 8 1 0.000004725 -0.000003432 -0.000002399 9 1 0.000009112 0.000007687 -0.000003810 10 1 0.000012287 -0.000001990 -0.000005964 11 6 0.000002961 -0.000003221 0.000001223 12 1 0.000005571 -0.000004934 0.000001647 13 1 0.000000232 -0.000004860 0.000002016 14 1 0.000003201 -0.000005032 0.000002153 15 6 -0.000003686 0.000001526 -0.000003088 16 1 -0.000003017 0.000007629 0.000007752 17 1 -0.000007891 0.000001754 0.000002176 18 1 -0.000000054 0.000000665 0.000000238 19 8 -0.000804874 0.000509320 0.000525820 20 1 0.000714723 -0.000614872 -0.000793014 21 1 0.000069199 0.000092764 0.000288011 22 8 0.000002256 -0.000002771 -0.000000873 23 1 -0.000008987 0.000003808 0.000002223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000804874 RMS 0.000201408 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 66 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09456 NET REACTION COORDINATE UP TO THIS POINT = 6.58009 # OF POINTS ALONG THE PATH = 66 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.477352 0.540515 -0.102259 2 6 0 0.114741 -0.894878 -0.244586 3 6 0 0.005212 1.114699 1.240209 4 1 0 0.342434 2.147302 1.306713 5 1 0 -1.080507 1.102767 1.305891 6 1 0 0.416533 0.576299 2.091327 7 6 0 -0.048093 1.383659 -1.269793 8 1 0 0.326667 1.030885 -2.227656 9 1 0 -1.136054 1.370430 -1.290797 10 1 0 0.283710 2.410730 -1.130769 11 6 0 2.040255 0.521072 -0.136866 12 1 0 2.369897 1.553465 -0.033864 13 1 0 2.460797 -0.057402 0.683067 14 1 0 2.410339 0.127787 -1.081482 15 6 0 0.062837 -1.830509 0.887597 16 1 0 -0.861616 -1.626664 1.432056 17 1 0 0.064990 -2.869105 0.566363 18 1 0 0.887387 -1.643917 1.572935 19 8 0 -2.622909 -0.649042 -0.126100 20 1 0 -3.210571 -0.192029 0.483980 21 1 0 -3.025486 -0.530459 -0.994748 22 8 0 -0.058708 -1.313959 -1.437473 23 1 0 -0.219207 -2.271644 -1.493745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487313 0.000000 3 C 1.534543 2.501002 0.000000 4 H 2.141301 3.422461 1.088307 0.000000 5 H 2.173922 2.796995 1.087769 1.765168 0.000000 6 H 2.194721 2.777036 1.087871 1.757601 1.770652 7 C 1.533010 2.503856 2.524934 2.715520 2.789073 8 H 2.186431 2.772372 3.483740 3.706535 3.804111 9 H 2.168976 2.791176 2.788167 3.088125 2.611037 10 H 2.143136 3.426503 2.716394 2.452380 3.083694 11 C 1.563407 2.392514 2.527870 2.758830 3.486986 12 H 2.147667 3.335344 2.721675 2.502078 3.728721 13 H 2.215468 2.658174 2.777432 3.120435 3.778193 14 H 2.205825 2.648776 3.485525 3.749420 4.340063 15 C 2.602575 1.469673 2.966800 4.009591 3.175896 16 H 2.973823 2.073623 2.881539 3.963366 2.741100 17 H 3.498944 2.134873 4.040833 5.078330 4.199385 18 H 2.783190 2.112208 2.915288 3.839426 3.389424 19 O 3.320728 2.751218 3.447405 4.320388 2.738327 20 H 3.805401 3.475990 3.552560 4.332806 2.624730 21 H 3.770065 3.249087 4.109343 4.879551 3.426851 22 O 2.347175 1.276203 3.615584 4.435291 3.796141 23 H 3.213979 1.888757 4.358002 5.261662 4.468383 6 7 8 9 10 6 H 0.000000 7 C 3.487813 0.000000 8 H 4.343770 1.087380 0.000000 9 H 3.805251 1.088244 1.769901 0.000000 10 H 3.710079 1.088254 1.763229 1.767360 0.000000 11 C 2.757602 2.527603 2.750944 3.484523 2.764797 12 H 3.047445 2.720851 3.043124 3.728951 2.508044 13 H 2.561989 3.490680 3.769773 4.344212 3.757843 14 H 3.774009 2.767050 2.543814 3.763626 3.120387 15 C 2.714183 3.872662 4.238158 4.053239 4.702202 16 H 2.630846 4.125997 4.676332 4.058548 4.917357 17 H 3.784165 4.633600 4.804678 4.781757 5.550203 18 H 2.328045 4.257046 4.681182 4.624020 4.910663 19 O 3.956849 3.474131 3.992329 2.765054 4.338202 20 H 4.041012 3.944589 4.621747 3.145589 4.646695 21 H 4.753553 3.550262 3.898049 2.696475 4.429432 22 O 4.031298 2.702845 2.504236 2.896227 3.752949 23 H 4.622519 3.666152 3.426850 3.761182 4.723272 11 12 13 14 15 11 C 0.000000 12 H 1.088627 0.000000 13 H 1.088015 1.765543 0.000000 14 H 1.088088 1.769660 1.774958 0.000000 15 C 3.238772 4.197963 2.989307 3.636340 0.000000 16 H 3.936387 4.764957 3.749933 4.483488 1.092063 17 H 3.986164 5.023145 3.695834 4.146977 1.087142 18 H 2.989934 3.873356 2.405102 3.536135 1.088295 19 O 4.807742 5.457807 5.181588 5.181680 3.104300 20 H 5.335273 5.869969 5.676459 5.843594 3.682760 21 H 5.244369 5.863121 5.756574 5.476222 3.843318 22 O 3.076453 4.011279 3.524703 2.881242 2.384859 23 H 3.839993 4.844189 4.101682 3.583538 2.438224 16 17 18 19 20 16 H 0.000000 17 H 1.775298 0.000000 18 H 1.754752 1.786227 0.000000 19 O 2.546713 3.554291 4.024757 0.000000 20 H 2.911120 4.231173 4.481859 0.962499 0.000000 21 H 3.431235 4.178202 4.810754 0.964717 1.528210 22 O 2.996105 2.539515 3.172779 2.955832 3.858102 23 H 3.064147 2.163740 3.320107 3.206411 4.145413 21 22 23 21 H 0.000000 22 O 3.100266 0.000000 23 H 3.340048 0.972669 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1250053 1.5015842 1.3809504 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3827938086 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3482517186 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.80D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001646 -0.002694 -0.000966 Rot= 1.000000 0.000203 0.000251 -0.000045 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 1517. Iteration 1 A*A^-1 deviation from orthogonality is 1.87D-15 for 1530 801. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1517. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 689 482. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149993588 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22017931D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26554 -19.15042 -10.36198 -10.23817 -10.21990 Alpha occ. eigenvalues -- -10.19695 -10.18510 -10.18125 -1.18820 -1.03479 Alpha occ. eigenvalues -- -0.88307 -0.80546 -0.73458 -0.71995 -0.70691 Alpha occ. eigenvalues -- -0.62213 -0.56687 -0.55410 -0.52777 -0.52575 Alpha occ. eigenvalues -- -0.47395 -0.46398 -0.45244 -0.44089 -0.43913 Alpha occ. eigenvalues -- -0.41799 -0.41351 -0.40676 -0.39438 -0.38357 Alpha occ. eigenvalues -- -0.36759 -0.36592 -0.34054 Alpha virt. eigenvalues -- -0.11418 -0.00650 0.02241 0.03703 0.05631 Alpha virt. eigenvalues -- 0.06602 0.07717 0.07986 0.08750 0.09022 Alpha virt. eigenvalues -- 0.10428 0.10937 0.12295 0.13350 0.13900 Alpha virt. eigenvalues -- 0.14432 0.15057 0.15451 0.16317 0.16691 Alpha virt. eigenvalues -- 0.16768 0.19726 0.20641 0.21946 0.23678 Alpha virt. eigenvalues -- 0.24499 0.24892 0.26953 0.27801 0.28661 Alpha virt. eigenvalues -- 0.29962 0.31079 0.32627 0.33347 0.35122 Alpha virt. eigenvalues -- 0.36092 0.37858 0.38042 0.38554 0.38985 Alpha virt. eigenvalues -- 0.39320 0.39775 0.41121 0.42228 0.42935 Alpha virt. eigenvalues -- 0.43812 0.44034 0.44558 0.44755 0.44921 Alpha virt. eigenvalues -- 0.46262 0.46894 0.47498 0.48493 0.49242 Alpha virt. eigenvalues -- 0.50377 0.50975 0.51683 0.52584 0.54571 Alpha virt. eigenvalues -- 0.56999 0.58011 0.59439 0.61694 0.62837 Alpha virt. eigenvalues -- 0.63363 0.65194 0.66005 0.67673 0.69137 Alpha virt. eigenvalues -- 0.71635 0.73363 0.75091 0.76721 0.78058 Alpha virt. eigenvalues -- 0.78875 0.80328 0.82338 0.83068 0.84733 Alpha virt. eigenvalues -- 0.86470 0.88733 0.89904 0.90877 0.91557 Alpha virt. eigenvalues -- 0.92371 0.93711 0.94646 0.95634 0.96298 Alpha virt. eigenvalues -- 0.96533 0.97334 0.98974 0.99606 1.01710 Alpha virt. eigenvalues -- 1.02833 1.03963 1.05942 1.07320 1.07872 Alpha virt. eigenvalues -- 1.09631 1.09711 1.11587 1.12994 1.13609 Alpha virt. eigenvalues -- 1.14872 1.17384 1.18471 1.18831 1.19249 Alpha virt. eigenvalues -- 1.22233 1.24159 1.25878 1.26567 1.27644 Alpha virt. eigenvalues -- 1.28868 1.29541 1.30751 1.30864 1.33009 Alpha virt. eigenvalues -- 1.35115 1.36870 1.37430 1.39620 1.41216 Alpha virt. eigenvalues -- 1.41414 1.43603 1.44754 1.45852 1.47353 Alpha virt. eigenvalues -- 1.48511 1.50007 1.50616 1.50797 1.52063 Alpha virt. eigenvalues -- 1.52841 1.54004 1.55962 1.56996 1.57804 Alpha virt. eigenvalues -- 1.58515 1.59033 1.59899 1.62003 1.63264 Alpha virt. eigenvalues -- 1.68216 1.70680 1.71802 1.74128 1.75172 Alpha virt. eigenvalues -- 1.78756 1.80359 1.84060 1.86207 1.86975 Alpha virt. eigenvalues -- 1.88045 1.88655 1.92798 1.95755 1.96726 Alpha virt. eigenvalues -- 1.99263 2.00084 2.00799 2.04200 2.06290 Alpha virt. eigenvalues -- 2.10333 2.10791 2.13428 2.15378 2.18616 Alpha virt. eigenvalues -- 2.19287 2.23047 2.25257 2.32340 2.36740 Alpha virt. eigenvalues -- 2.38324 2.41826 2.45343 2.48233 2.48499 Alpha virt. eigenvalues -- 2.49346 2.51375 2.52605 2.55366 2.55445 Alpha virt. eigenvalues -- 2.57137 2.60131 2.61402 2.63172 2.64627 Alpha virt. eigenvalues -- 2.66615 2.69962 2.72560 2.73654 2.74949 Alpha virt. eigenvalues -- 2.76577 2.77544 2.78795 2.78874 2.80134 Alpha virt. eigenvalues -- 2.81946 2.83120 2.85014 2.85143 2.85921 Alpha virt. eigenvalues -- 2.86494 2.87682 2.90923 2.91610 2.95232 Alpha virt. eigenvalues -- 2.95869 2.96850 2.98371 2.99011 3.00459 Alpha virt. eigenvalues -- 3.01761 3.02302 3.03709 3.04740 3.06514 Alpha virt. eigenvalues -- 3.07257 3.09760 3.11169 3.12956 3.14155 Alpha virt. eigenvalues -- 3.15567 3.16651 3.18265 3.19311 3.20976 Alpha virt. eigenvalues -- 3.21788 3.23639 3.25164 3.25816 3.26263 Alpha virt. eigenvalues -- 3.27706 3.28156 3.28927 3.29630 3.31161 Alpha virt. eigenvalues -- 3.32654 3.33323 3.34512 3.34974 3.36419 Alpha virt. eigenvalues -- 3.37053 3.37571 3.39262 3.41451 3.42375 Alpha virt. eigenvalues -- 3.43015 3.44191 3.46890 3.47653 3.48668 Alpha virt. eigenvalues -- 3.50347 3.51723 3.53805 3.54599 3.55370 Alpha virt. eigenvalues -- 3.56562 3.57618 3.58259 3.60006 3.60874 Alpha virt. eigenvalues -- 3.62237 3.63248 3.65944 3.67136 3.68652 Alpha virt. eigenvalues -- 3.68943 3.70093 3.71562 3.72724 3.74288 Alpha virt. eigenvalues -- 3.75492 3.76094 3.77558 3.79269 3.82562 Alpha virt. eigenvalues -- 3.82899 3.84475 3.87294 3.89924 3.90696 Alpha virt. eigenvalues -- 3.92625 3.93792 3.94733 3.96234 3.97125 Alpha virt. eigenvalues -- 3.98860 3.99968 4.02755 4.04003 4.04668 Alpha virt. eigenvalues -- 4.05875 4.07019 4.08196 4.09187 4.09719 Alpha virt. eigenvalues -- 4.09920 4.11875 4.12502 4.13850 4.13879 Alpha virt. eigenvalues -- 4.14034 4.14596 4.14768 4.16945 4.18103 Alpha virt. eigenvalues -- 4.18413 4.19099 4.19809 4.21034 4.22249 Alpha virt. eigenvalues -- 4.23978 4.27605 4.27875 4.29224 4.31182 Alpha virt. eigenvalues -- 4.33047 4.35849 4.37902 4.38929 4.40618 Alpha virt. eigenvalues -- 4.44851 4.47264 4.48543 4.49213 4.51170 Alpha virt. eigenvalues -- 4.56960 4.58138 4.59819 4.60272 4.61744 Alpha virt. eigenvalues -- 4.63800 4.64756 4.65428 4.66392 4.67163 Alpha virt. eigenvalues -- 4.68906 4.69756 4.72408 4.72762 4.74600 Alpha virt. eigenvalues -- 4.76091 4.78191 4.79552 4.79694 4.82519 Alpha virt. eigenvalues -- 4.82906 4.85943 4.87116 4.94806 4.96248 Alpha virt. eigenvalues -- 5.02691 5.05701 5.09209 5.13596 5.14981 Alpha virt. eigenvalues -- 5.16247 5.17980 5.19725 5.21473 5.21654 Alpha virt. eigenvalues -- 5.22647 5.25273 5.25527 5.26807 5.30496 Alpha virt. eigenvalues -- 5.31850 5.33684 5.34581 5.36211 5.37454 Alpha virt. eigenvalues -- 5.38886 5.39200 5.42317 5.45246 5.45569 Alpha virt. eigenvalues -- 5.48161 5.50723 5.53376 5.54573 5.57313 Alpha virt. eigenvalues -- 5.57955 5.61274 5.63363 5.65511 5.67569 Alpha virt. eigenvalues -- 5.68839 5.70005 5.70791 5.74297 5.74502 Alpha virt. eigenvalues -- 5.91416 6.00237 6.10126 6.11544 6.37706 Alpha virt. eigenvalues -- 6.39952 6.41644 6.52089 6.53212 6.55740 Alpha virt. eigenvalues -- 6.60884 6.71091 6.74168 6.76683 6.82305 Alpha virt. eigenvalues -- 6.87627 7.02165 7.36156 7.37670 7.39639 Alpha virt. eigenvalues -- 7.45181 7.64920 22.84968 23.11033 23.60954 Alpha virt. eigenvalues -- 23.62097 23.68198 23.83262 43.71231 44.08929 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.972776 0.269366 0.307228 -0.033473 -0.046933 -0.010509 2 C 0.269366 4.878254 -0.025465 0.009082 0.000427 -0.019315 3 C 0.307228 -0.025465 4.916434 0.410095 0.420468 0.402391 4 H -0.033473 0.009082 0.410095 0.558657 -0.017946 -0.019174 5 H -0.046933 0.000427 0.420468 -0.017946 0.543466 -0.020283 6 H -0.010509 -0.019315 0.402391 -0.019174 -0.020283 0.559149 7 C 0.310849 -0.048097 -0.051367 -0.010878 -0.006782 0.008520 8 H -0.004835 -0.022939 0.008482 0.000048 -0.000116 -0.000374 9 H -0.038669 -0.005217 -0.008975 0.000175 0.004027 -0.000075 10 H -0.042206 0.012465 -0.008597 0.003217 0.000370 0.000103 11 C 0.288372 0.001410 -0.043608 -0.006645 0.006697 -0.008558 12 H -0.038956 0.007269 -0.007887 0.003278 -0.000008 -0.000070 13 H -0.019170 -0.005429 -0.009520 -0.000020 -0.000142 0.003240 14 H -0.029263 -0.005030 0.008556 -0.000076 -0.000346 -0.000103 15 C -0.046906 0.329399 -0.004718 0.000018 -0.003572 0.005972 16 H -0.009563 -0.017912 0.001037 0.000144 -0.000290 -0.002969 17 H 0.007819 -0.024939 0.000186 0.000012 -0.000076 0.000242 18 H 0.010134 -0.038855 -0.007181 0.000065 0.000294 -0.001222 19 O -0.008874 0.018069 -0.011095 0.000243 0.011721 0.000095 20 H 0.001431 -0.001657 0.000240 -0.000025 -0.000229 0.000023 21 H 0.000860 -0.002682 0.000525 -0.000019 -0.000353 -0.000013 22 O -0.074166 0.420182 0.002488 -0.000173 0.000212 -0.000083 23 H 0.012384 -0.032635 -0.000615 0.000031 -0.000026 -0.000008 7 8 9 10 11 12 1 C 0.310849 -0.004835 -0.038669 -0.042206 0.288372 -0.038956 2 C -0.048097 -0.022939 -0.005217 0.012465 0.001410 0.007269 3 C -0.051367 0.008482 -0.008975 -0.008597 -0.043608 -0.007887 4 H -0.010878 0.000048 0.000175 0.003217 -0.006645 0.003278 5 H -0.006782 -0.000116 0.004027 0.000370 0.006697 -0.000008 6 H 0.008520 -0.000374 -0.000075 0.000103 -0.008558 -0.000070 7 C 4.928830 0.400711 0.406482 0.416732 -0.048030 -0.008559 8 H 0.400711 0.552947 -0.019324 -0.019158 -0.008200 -0.000139 9 H 0.406482 -0.019324 0.553007 -0.017545 0.006722 -0.000013 10 H 0.416732 -0.019158 -0.017545 0.558390 -0.008606 0.002846 11 C -0.048030 -0.008200 0.006722 -0.008606 4.904209 0.412895 12 H -0.008559 -0.000139 -0.000013 0.002846 0.412895 0.553389 13 H 0.008788 -0.000065 -0.000347 0.000037 0.406359 -0.018593 14 H -0.007825 0.003857 -0.000170 -0.000079 0.409801 -0.017391 15 C 0.004459 -0.001087 0.001915 -0.000122 -0.007473 -0.000137 16 H -0.000085 -0.000011 -0.000154 -0.000023 0.001913 -0.000034 17 H -0.000535 -0.000002 -0.000005 0.000017 -0.000728 0.000039 18 H 0.000603 -0.000010 -0.000096 -0.000032 -0.000940 0.000056 19 O -0.013244 0.000048 0.018762 0.000352 -0.000331 -0.000001 20 H -0.000452 -0.000004 0.000159 0.000007 -0.000005 -0.000001 21 H -0.000734 0.000044 0.000544 0.000005 0.000021 -0.000001 22 O 0.003076 0.005605 -0.000200 0.000147 -0.005079 -0.000035 23 H -0.000782 -0.000180 -0.000206 0.000005 -0.000162 0.000054 13 14 15 16 17 18 1 C -0.019170 -0.029263 -0.046906 -0.009563 0.007819 0.010134 2 C -0.005429 -0.005030 0.329399 -0.017912 -0.024939 -0.038855 3 C -0.009520 0.008556 -0.004718 0.001037 0.000186 -0.007181 4 H -0.000020 -0.000076 0.000018 0.000144 0.000012 0.000065 5 H -0.000142 -0.000346 -0.003572 -0.000290 -0.000076 0.000294 6 H 0.003240 -0.000103 0.005972 -0.002969 0.000242 -0.001222 7 C 0.008788 -0.007825 0.004459 -0.000085 -0.000535 0.000603 8 H -0.000065 0.003857 -0.001087 -0.000011 -0.000002 -0.000010 9 H -0.000347 -0.000170 0.001915 -0.000154 -0.000005 -0.000096 10 H 0.000037 -0.000079 -0.000122 -0.000023 0.000017 -0.000032 11 C 0.406359 0.409801 -0.007473 0.001913 -0.000728 -0.000940 12 H -0.018593 -0.017391 -0.000137 -0.000034 0.000039 0.000056 13 H 0.535278 -0.015755 -0.003519 0.000106 -0.000066 0.000884 14 H -0.015755 0.525797 0.001919 -0.000039 0.000006 -0.000249 15 C -0.003519 0.001919 4.788789 0.386398 0.402626 0.406494 16 H 0.000106 -0.000039 0.386398 0.503381 -0.011064 -0.011670 17 H -0.000066 0.000006 0.402626 -0.011064 0.533499 -0.015910 18 H 0.000884 -0.000249 0.406494 -0.011670 -0.015910 0.515071 19 O -0.000003 -0.000005 -0.006398 0.010489 -0.000868 0.000942 20 H 0.000000 -0.000000 -0.000175 -0.000866 0.000031 -0.000046 21 H 0.000000 -0.000001 0.001067 -0.000705 -0.000013 -0.000047 22 O 0.000409 0.003114 -0.046675 0.000408 -0.005955 0.002670 23 H -0.000005 -0.000415 -0.011814 0.000552 0.006256 0.000571 19 20 21 22 23 1 C -0.008874 0.001431 0.000860 -0.074166 0.012384 2 C 0.018069 -0.001657 -0.002682 0.420182 -0.032635 3 C -0.011095 0.000240 0.000525 0.002488 -0.000615 4 H 0.000243 -0.000025 -0.000019 -0.000173 0.000031 5 H 0.011721 -0.000229 -0.000353 0.000212 -0.000026 6 H 0.000095 0.000023 -0.000013 -0.000083 -0.000008 7 C -0.013244 -0.000452 -0.000734 0.003076 -0.000782 8 H 0.000048 -0.000004 0.000044 0.005605 -0.000180 9 H 0.018762 0.000159 0.000544 -0.000200 -0.000206 10 H 0.000352 0.000007 0.000005 0.000147 0.000005 11 C -0.000331 -0.000005 0.000021 -0.005079 -0.000162 12 H -0.000001 -0.000001 -0.000001 -0.000035 0.000054 13 H -0.000003 0.000000 0.000000 0.000409 -0.000005 14 H -0.000005 -0.000000 -0.000001 0.003114 -0.000415 15 C -0.006398 -0.000175 0.001067 -0.046675 -0.011814 16 H 0.010489 -0.000866 -0.000705 0.000408 0.000552 17 H -0.000868 0.000031 -0.000013 -0.005955 0.006256 18 H 0.000942 -0.000046 -0.000047 0.002670 0.000571 19 O 7.783515 0.313148 0.312612 -0.007149 0.000937 20 H 0.313148 0.471912 -0.013680 0.000487 -0.000006 21 H 0.312612 -0.013680 0.464609 0.001492 -0.000247 22 O -0.007149 0.000487 0.001492 7.501114 0.322620 23 H 0.000937 -0.000006 -0.000247 0.322620 0.435377 Mulliken charges: 1 1 C 0.222302 2 C 0.304249 3 C -0.299102 4 H 0.103363 5 H 0.109421 6 H 0.103022 7 C -0.291680 8 H 0.104702 9 H 0.099201 10 H 0.101677 11 C -0.300036 12 H 0.111997 13 H 0.117532 14 H 0.123696 15 C -0.196460 16 H 0.150958 17 H 0.109429 18 H 0.138473 19 O -0.422966 20 H 0.229706 21 H 0.236714 22 O -0.124511 23 H 0.268313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222302 2 C 0.304249 3 C 0.016704 7 C 0.013899 11 C 0.053189 15 C 0.202400 19 O 0.043454 22 O 0.143802 Electronic spatial extent (au): = 1120.3027 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5688 Y= -4.0926 Z= -0.6214 Tot= 4.4269 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8072 YY= -34.9713 ZZ= -42.8962 XY= -0.3338 XZ= 1.8698 YZ= 3.0103 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7510 YY= 2.5869 ZZ= -5.3380 XY= -0.3338 XZ= 1.8698 YZ= 3.0103 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.0630 YYY= -17.4783 ZZZ= 13.3893 XYY= 4.5483 XXY= 8.9516 XXZ= 1.6733 XZZ= -6.6246 YZZ= -7.4709 YYZ= -4.4281 XYZ= -3.7332 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -383.7680 YYYY= -396.3914 ZZZZ= -327.0980 XXXY= -63.8223 XXXZ= 6.6928 YYYX= -48.6148 YYYZ= 38.9805 ZZZX= 1.7753 ZZZY= 17.3018 XXYY= -184.3652 XXZZ= -122.5110 YYZZ= -113.8257 XXYZ= 7.8662 YYXZ= 4.1880 ZZXY= -14.0232 N-N= 4.353482517186D+02 E-N=-1.763596552964D+03 KE= 3.861001020984D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.471 4.722 113.581 1.484 2.797 117.057 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15633 LenP2D= 32137. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001175 -0.000001834 0.000000294 2 6 -0.000015258 0.000007431 -0.000000094 3 6 0.000000179 0.000001586 -0.000002751 4 1 0.000004710 -0.000001976 -0.000000636 5 1 -0.000000535 0.000002477 -0.000002116 6 1 -0.000006657 -0.000002028 -0.000001681 7 6 0.000002382 -0.000000819 -0.000002195 8 1 -0.000000500 -0.000002862 0.000001389 9 1 0.000014569 0.000006491 -0.000005672 10 1 0.000005189 -0.000008063 -0.000003442 11 6 -0.000000636 -0.000004646 0.000000909 12 1 0.000002071 -0.000006462 -0.000000886 13 1 -0.000002382 -0.000005220 0.000001771 14 1 -0.000000801 -0.000008805 0.000002160 15 6 -0.000006469 -0.000005717 0.000011026 16 1 0.000009436 0.000007081 0.000005648 17 1 -0.000009357 0.000003101 0.000001780 18 1 -0.000002373 -0.000006579 -0.000008781 19 8 -0.000670807 0.000272715 -0.001845093 20 1 -0.000065437 -0.000081123 -0.000221152 21 1 0.000753263 -0.000161938 0.002070538 22 8 -0.000005240 -0.000006611 -0.000002230 23 1 -0.000006521 0.000003803 0.000001214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002070538 RMS 0.000358559 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 67 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09542 NET REACTION COORDINATE UP TO THIS POINT = 6.67551 # OF POINTS ALONG THE PATH = 67 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.478268 0.540812 -0.103253 2 6 0 0.113403 -0.893983 -0.245453 3 6 0 0.003996 1.115989 1.238121 4 1 0 0.342010 2.148318 1.304877 5 1 0 -1.081889 1.104586 1.301006 6 1 0 0.413194 0.577479 2.090215 7 6 0 -0.043657 1.384417 -1.271979 8 1 0 0.330591 1.029464 -2.229254 9 1 0 -1.131602 1.374499 -1.293421 10 1 0 0.291456 2.410540 -1.133807 11 6 0 2.041143 0.518977 -0.134933 12 1 0 2.372217 1.550875 -0.031688 13 1 0 2.459334 -0.059879 0.685930 14 1 0 2.412392 0.124827 -1.078753 15 6 0 0.061743 -1.829607 0.886892 16 1 0 -0.858645 -1.621454 1.436476 17 1 0 0.057586 -2.868183 0.565528 18 1 0 0.890885 -1.647125 1.567969 19 8 0 -2.612759 -0.631974 -0.130420 20 1 0 -3.223194 -0.223233 0.497096 21 1 0 -3.030142 -0.522071 -0.989154 22 8 0 -0.061891 -1.312958 -1.438060 23 1 0 -0.224439 -2.270316 -1.493932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487274 0.000000 3 C 1.534616 2.500589 0.000000 4 H 2.141372 3.422190 1.088308 0.000000 5 H 2.173447 2.795449 1.087764 1.765468 0.000000 6 H 2.194740 2.776764 1.087888 1.757658 1.770866 7 C 1.532970 2.503903 2.524862 2.715230 2.788635 8 H 2.186428 2.771694 3.483797 3.707027 3.803088 9 H 2.168689 2.791824 2.786595 3.085690 2.608903 10 H 2.143087 3.426478 2.717451 2.453262 3.085435 11 C 1.563349 2.392667 2.528175 2.759504 3.486860 12 H 2.147648 3.335456 2.722133 2.503015 3.729087 13 H 2.215460 2.658307 2.777817 3.121265 3.778169 14 H 2.205784 2.649097 3.485782 3.750026 4.339721 15 C 2.602455 1.469785 2.967024 4.009633 3.176299 16 H 2.972120 2.074362 2.876993 3.958545 2.738519 17 H 3.499356 2.135011 4.040900 5.078663 4.197883 18 H 2.783937 2.111919 2.920645 3.843939 3.396324 19 O 3.306148 2.741138 3.431571 4.303575 2.721798 20 H 3.826879 3.483412 3.571749 4.357459 2.644724 21 H 3.771403 3.251659 4.104874 4.874932 3.418558 22 O 2.347328 1.276158 3.614702 4.434780 3.793072 23 H 3.214067 1.888684 4.356989 5.261038 4.465071 6 7 8 9 10 6 H 0.000000 7 C 3.487723 0.000000 8 H 4.343838 1.087395 0.000000 9 H 3.804028 1.088201 1.769983 0.000000 10 H 3.710694 1.088265 1.763210 1.767471 0.000000 11 C 2.757703 2.527500 2.751867 3.484297 2.763543 12 H 3.047580 2.720749 3.044570 3.728247 2.506642 13 H 2.562213 3.490611 3.770479 4.343972 3.756875 14 H 3.774129 2.766963 2.544783 3.763995 3.118636 15 C 2.713958 3.873214 4.237562 4.055137 4.702642 16 H 2.623024 4.127372 4.677524 4.062337 4.917933 17 H 3.784668 4.633713 4.803852 4.782281 5.550437 18 H 2.334478 4.257808 4.679419 4.626902 4.911574 19 O 3.943398 3.459664 3.978541 2.751787 4.324135 20 H 4.049998 3.977892 4.650980 3.183309 4.685016 21 H 4.748483 3.554403 3.903797 2.700743 4.433300 22 O 4.030904 2.702545 2.503392 2.896140 3.752581 23 H 4.621971 3.665927 3.425975 3.761360 4.722950 11 12 13 14 15 11 C 0.000000 12 H 1.088615 0.000000 13 H 1.088013 1.765529 0.000000 14 H 1.088106 1.769625 1.774943 0.000000 15 C 3.236974 4.196396 2.986766 3.634436 0.000000 16 H 3.931863 4.760005 3.743104 4.480576 1.092009 17 H 3.987229 5.024167 3.697224 4.148117 1.087166 18 H 2.985794 3.870458 2.399453 3.529863 1.088414 19 O 4.794113 5.442845 5.169125 5.169548 3.101968 20 H 5.353838 5.893699 5.688011 5.862105 3.677389 21 H 5.247039 5.865094 5.757941 5.481577 3.845641 22 O 3.078454 4.013017 3.526772 2.884165 2.384872 23 H 3.841861 4.845851 4.103714 3.586358 2.438123 16 17 18 19 20 16 H 0.000000 17 H 1.775489 0.000000 18 H 1.754653 1.786130 0.000000 19 O 2.551695 3.551861 4.023752 0.000000 20 H 2.903196 4.214731 4.483290 0.966165 0.000000 21 H 3.436237 4.177960 4.814467 0.961100 1.528238 22 O 2.998824 2.539166 3.171067 2.946284 3.863439 23 H 3.067658 2.162951 3.317764 3.201156 4.140926 21 22 23 21 H 0.000000 22 O 3.104438 0.000000 23 H 3.344120 0.972665 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1244474 1.5063606 1.3845835 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5818949669 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.5473441693 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.76D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.002124 0.003583 -0.001606 Rot= 0.999999 0.000054 0.000270 0.000966 Ang= 0.12 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7059468. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1534. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1268 208. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1516. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1100 631. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149985647 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20280456D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26546 -19.15030 -10.36189 -10.23799 -10.21989 Alpha occ. eigenvalues -- -10.19685 -10.18486 -10.18102 -1.18812 -1.03470 Alpha occ. eigenvalues -- -0.88294 -0.80534 -0.73444 -0.71983 -0.70674 Alpha occ. eigenvalues -- -0.62200 -0.56681 -0.55402 -0.52784 -0.52561 Alpha occ. eigenvalues -- -0.47382 -0.46382 -0.45231 -0.44070 -0.43902 Alpha occ. eigenvalues -- -0.41789 -0.41362 -0.40658 -0.39421 -0.38342 Alpha occ. eigenvalues -- -0.36742 -0.36576 -0.34033 Alpha virt. eigenvalues -- -0.11401 -0.00635 0.02252 0.03701 0.05629 Alpha virt. eigenvalues -- 0.06612 0.07749 0.07985 0.08798 0.08990 Alpha virt. eigenvalues -- 0.10458 0.10934 0.12297 0.13299 0.13924 Alpha virt. eigenvalues -- 0.14428 0.15052 0.15451 0.16245 0.16703 Alpha virt. eigenvalues -- 0.16783 0.19742 0.20651 0.21934 0.23691 Alpha virt. eigenvalues -- 0.24517 0.24922 0.26983 0.27807 0.28651 Alpha virt. eigenvalues -- 0.29993 0.31103 0.32730 0.33345 0.35124 Alpha virt. eigenvalues -- 0.36068 0.37880 0.38105 0.38569 0.39019 Alpha virt. eigenvalues -- 0.39336 0.39840 0.41142 0.42236 0.42968 Alpha virt. eigenvalues -- 0.43847 0.44057 0.44549 0.44773 0.44983 Alpha virt. eigenvalues -- 0.46294 0.46764 0.47472 0.48573 0.49244 Alpha virt. eigenvalues -- 0.50502 0.51012 0.51514 0.52526 0.54539 Alpha virt. eigenvalues -- 0.57085 0.58021 0.59439 0.61769 0.62950 Alpha virt. eigenvalues -- 0.63556 0.65487 0.65873 0.67730 0.69241 Alpha virt. eigenvalues -- 0.71594 0.73336 0.74926 0.76732 0.78132 Alpha virt. eigenvalues -- 0.79048 0.80507 0.82386 0.83100 0.84728 Alpha virt. eigenvalues -- 0.86546 0.88804 0.89805 0.90953 0.91499 Alpha virt. eigenvalues -- 0.92407 0.93640 0.94693 0.95669 0.96342 Alpha virt. eigenvalues -- 0.96628 0.97465 0.98982 0.99652 1.01626 Alpha virt. eigenvalues -- 1.03082 1.04072 1.05956 1.07313 1.07968 Alpha virt. eigenvalues -- 1.09646 1.09730 1.11593 1.12971 1.13649 Alpha virt. eigenvalues -- 1.15003 1.17520 1.18553 1.19002 1.19392 Alpha virt. eigenvalues -- 1.22285 1.24165 1.25947 1.26499 1.27680 Alpha virt. eigenvalues -- 1.28809 1.29538 1.30735 1.30884 1.33015 Alpha virt. eigenvalues -- 1.35153 1.36928 1.37427 1.39643 1.41290 Alpha virt. eigenvalues -- 1.41458 1.43653 1.44816 1.45987 1.47423 Alpha virt. eigenvalues -- 1.48477 1.50030 1.50620 1.50825 1.52125 Alpha virt. eigenvalues -- 1.52850 1.53980 1.56112 1.56992 1.57861 Alpha virt. eigenvalues -- 1.58594 1.59051 1.59796 1.62060 1.63184 Alpha virt. eigenvalues -- 1.68152 1.70665 1.71938 1.74037 1.75336 Alpha virt. eigenvalues -- 1.79164 1.80423 1.83818 1.86601 1.86814 Alpha virt. eigenvalues -- 1.87425 1.88565 1.92924 1.96183 1.96754 Alpha virt. eigenvalues -- 1.99502 2.00142 2.00810 2.04491 2.06352 Alpha virt. eigenvalues -- 2.10333 2.10884 2.13461 2.15455 2.17983 Alpha virt. eigenvalues -- 2.19373 2.23036 2.25306 2.32407 2.36838 Alpha virt. eigenvalues -- 2.38411 2.41919 2.45404 2.48318 2.48459 Alpha virt. eigenvalues -- 2.49412 2.51375 2.52706 2.55328 2.55608 Alpha virt. eigenvalues -- 2.57218 2.60078 2.61242 2.63045 2.64599 Alpha virt. eigenvalues -- 2.66708 2.69998 2.72666 2.73598 2.75154 Alpha virt. eigenvalues -- 2.76656 2.77592 2.78761 2.78900 2.80148 Alpha virt. eigenvalues -- 2.82046 2.83046 2.85071 2.85179 2.85969 Alpha virt. eigenvalues -- 2.86284 2.87722 2.90927 2.91613 2.95188 Alpha virt. eigenvalues -- 2.95963 2.96967 2.98493 2.99116 3.00376 Alpha virt. eigenvalues -- 3.01806 3.02301 3.03716 3.04743 3.06547 Alpha virt. eigenvalues -- 3.07067 3.09718 3.11158 3.13032 3.14280 Alpha virt. eigenvalues -- 3.15658 3.16702 3.18269 3.19343 3.21065 Alpha virt. eigenvalues -- 3.21861 3.23687 3.25306 3.25898 3.26141 Alpha virt. eigenvalues -- 3.27494 3.28192 3.29141 3.29603 3.31154 Alpha virt. eigenvalues -- 3.32691 3.33348 3.34512 3.34997 3.36526 Alpha virt. eigenvalues -- 3.37102 3.37514 3.39336 3.41438 3.42382 Alpha virt. eigenvalues -- 3.42972 3.44176 3.46841 3.47656 3.48706 Alpha virt. eigenvalues -- 3.50362 3.51812 3.53840 3.54592 3.55579 Alpha virt. eigenvalues -- 3.56693 3.57756 3.58250 3.60032 3.60932 Alpha virt. eigenvalues -- 3.62293 3.63244 3.65994 3.67233 3.68607 Alpha virt. eigenvalues -- 3.68883 3.70528 3.71754 3.72683 3.74398 Alpha virt. eigenvalues -- 3.75533 3.76086 3.77669 3.79316 3.82684 Alpha virt. eigenvalues -- 3.82967 3.84516 3.87313 3.89918 3.90694 Alpha virt. eigenvalues -- 3.92685 3.93936 3.94837 3.96249 3.97307 Alpha virt. eigenvalues -- 3.98868 3.99845 4.02814 4.03980 4.04762 Alpha virt. eigenvalues -- 4.06016 4.07088 4.08205 4.09040 4.09660 Alpha virt. eigenvalues -- 4.09892 4.11907 4.12633 4.13895 4.13947 Alpha virt. eigenvalues -- 4.14157 4.14606 4.14741 4.16987 4.18072 Alpha virt. eigenvalues -- 4.18364 4.19070 4.19836 4.20992 4.22306 Alpha virt. eigenvalues -- 4.24017 4.27519 4.27934 4.29292 4.31203 Alpha virt. eigenvalues -- 4.32993 4.35778 4.37867 4.38926 4.40582 Alpha virt. eigenvalues -- 4.44895 4.47332 4.48536 4.49273 4.51179 Alpha virt. eigenvalues -- 4.57008 4.58110 4.60087 4.60258 4.61740 Alpha virt. eigenvalues -- 4.63937 4.64830 4.65509 4.66423 4.67394 Alpha virt. eigenvalues -- 4.68910 4.69709 4.72388 4.72761 4.74630 Alpha virt. eigenvalues -- 4.76153 4.78202 4.79590 4.79766 4.82600 Alpha virt. eigenvalues -- 4.83032 4.86581 4.87130 4.94907 4.96203 Alpha virt. eigenvalues -- 5.01852 5.05758 5.09197 5.13690 5.15026 Alpha virt. eigenvalues -- 5.16250 5.17965 5.19762 5.21481 5.21662 Alpha virt. eigenvalues -- 5.22629 5.25277 5.25515 5.26862 5.30497 Alpha virt. eigenvalues -- 5.31864 5.33689 5.34527 5.36236 5.37421 Alpha virt. eigenvalues -- 5.38987 5.39179 5.42267 5.45248 5.45586 Alpha virt. eigenvalues -- 5.48230 5.50754 5.53424 5.54582 5.57288 Alpha virt. eigenvalues -- 5.57913 5.61297 5.63355 5.65510 5.67572 Alpha virt. eigenvalues -- 5.68889 5.70027 5.70808 5.74302 5.74549 Alpha virt. eigenvalues -- 5.91435 6.00265 6.10137 6.11675 6.37567 Alpha virt. eigenvalues -- 6.40142 6.41455 6.51776 6.53300 6.56152 Alpha virt. eigenvalues -- 6.60989 6.71072 6.74287 6.76449 6.82333 Alpha virt. eigenvalues -- 6.87835 7.02194 7.36109 7.37991 7.39880 Alpha virt. eigenvalues -- 7.45344 7.64579 22.84972 23.11171 23.60969 Alpha virt. eigenvalues -- 23.62102 23.68303 23.83297 43.72289 44.09011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974304 0.269758 0.307218 -0.033478 -0.047438 -0.010652 2 C 0.269758 4.876316 -0.025943 0.009089 0.000706 -0.019335 3 C 0.307218 -0.025943 4.916767 0.410018 0.420611 0.402368 4 H -0.033478 0.009089 0.410018 0.558871 -0.017937 -0.019129 5 H -0.047438 0.000706 0.420611 -0.017937 0.543263 -0.020297 6 H -0.010652 -0.019335 0.402368 -0.019129 -0.020297 0.559397 7 C 0.310643 -0.048396 -0.051131 -0.010886 -0.006777 0.008484 8 H -0.004758 -0.023013 0.008467 0.000049 -0.000113 -0.000375 9 H -0.039273 -0.004622 -0.008857 0.000160 0.004038 -0.000065 10 H -0.042266 0.012495 -0.008606 0.003213 0.000372 0.000105 11 C 0.288180 0.001146 -0.043442 -0.006646 0.006543 -0.008520 12 H -0.039078 0.007262 -0.007886 0.003286 -0.000010 -0.000073 13 H -0.019130 -0.005440 -0.009507 -0.000020 -0.000137 0.003246 14 H -0.029459 -0.004933 0.008550 -0.000077 -0.000346 -0.000103 15 C -0.047596 0.330985 -0.004219 -0.000005 -0.003701 0.006032 16 H -0.009463 -0.018843 0.000905 0.000149 -0.000288 -0.003027 17 H 0.007817 -0.024765 0.000179 0.000012 -0.000072 0.000243 18 H 0.010180 -0.038977 -0.007048 0.000063 0.000275 -0.001230 19 O -0.010568 0.019243 -0.011557 0.000238 0.012349 0.000116 20 H 0.001433 -0.001669 0.000287 -0.000024 -0.000304 0.000023 21 H 0.000921 -0.002688 0.000553 -0.000019 -0.000374 -0.000014 22 O -0.074236 0.420050 0.002509 -0.000173 0.000209 -0.000083 23 H 0.012509 -0.032862 -0.000611 0.000031 -0.000029 -0.000008 7 8 9 10 11 12 1 C 0.310643 -0.004758 -0.039273 -0.042266 0.288180 -0.039078 2 C -0.048396 -0.023013 -0.004622 0.012495 0.001146 0.007262 3 C -0.051131 0.008467 -0.008857 -0.008606 -0.043442 -0.007886 4 H -0.010886 0.000049 0.000160 0.003213 -0.006646 0.003286 5 H -0.006777 -0.000113 0.004038 0.000372 0.006543 -0.000010 6 H 0.008484 -0.000375 -0.000065 0.000105 -0.008520 -0.000073 7 C 4.928808 0.400579 0.406979 0.416959 -0.047887 -0.008612 8 H 0.400579 0.553229 -0.019317 -0.019166 -0.008190 -0.000135 9 H 0.406979 -0.019317 0.552381 -0.017651 0.006595 -0.000009 10 H 0.416959 -0.019166 -0.017651 0.558495 -0.008682 0.002865 11 C -0.047887 -0.008190 0.006595 -0.008682 4.904189 0.413052 12 H -0.008612 -0.000135 -0.000009 0.002865 0.413052 0.553486 13 H 0.008781 -0.000066 -0.000346 0.000039 0.406347 -0.018609 14 H -0.007781 0.003856 -0.000168 -0.000083 0.409828 -0.017397 15 C 0.004672 -0.001084 0.001745 -0.000136 -0.007523 -0.000123 16 H -0.000102 -0.000011 -0.000133 -0.000022 0.001941 -0.000035 17 H -0.000542 -0.000002 -0.000002 0.000017 -0.000731 0.000038 18 H 0.000601 -0.000010 -0.000099 -0.000031 -0.000913 0.000057 19 O -0.013305 0.000064 0.018825 0.000342 -0.000381 -0.000000 20 H -0.000353 -0.000005 0.000078 0.000005 -0.000005 -0.000000 21 H -0.000651 0.000045 0.000392 0.000003 0.000025 -0.000001 22 O 0.003156 0.005608 -0.000184 0.000148 -0.004981 -0.000037 23 H -0.000777 -0.000183 -0.000213 0.000005 -0.000158 0.000054 13 14 15 16 17 18 1 C -0.019130 -0.029459 -0.047596 -0.009463 0.007817 0.010180 2 C -0.005440 -0.004933 0.330985 -0.018843 -0.024765 -0.038977 3 C -0.009507 0.008550 -0.004219 0.000905 0.000179 -0.007048 4 H -0.000020 -0.000077 -0.000005 0.000149 0.000012 0.000063 5 H -0.000137 -0.000346 -0.003701 -0.000288 -0.000072 0.000275 6 H 0.003246 -0.000103 0.006032 -0.003027 0.000243 -0.001230 7 C 0.008781 -0.007781 0.004672 -0.000102 -0.000542 0.000601 8 H -0.000066 0.003856 -0.001084 -0.000011 -0.000002 -0.000010 9 H -0.000346 -0.000168 0.001745 -0.000133 -0.000002 -0.000099 10 H 0.000039 -0.000083 -0.000136 -0.000022 0.000017 -0.000031 11 C 0.406347 0.409828 -0.007523 0.001941 -0.000731 -0.000913 12 H -0.018609 -0.017397 -0.000123 -0.000035 0.000038 0.000057 13 H 0.535484 -0.015762 -0.003589 0.000107 -0.000063 0.000885 14 H -0.015762 0.525914 0.001926 -0.000039 0.000007 -0.000252 15 C -0.003589 0.001926 4.786837 0.387561 0.402517 0.406284 16 H 0.000107 -0.000039 0.387561 0.503690 -0.011153 -0.011755 17 H -0.000063 0.000007 0.402517 -0.011153 0.533889 -0.015954 18 H 0.000885 -0.000252 0.406284 -0.011755 -0.015954 0.515244 19 O -0.000003 -0.000005 -0.005862 0.010269 -0.000941 0.000962 20 H 0.000000 -0.000000 -0.000220 -0.000854 0.000032 -0.000044 21 H 0.000000 -0.000001 0.001037 -0.000673 -0.000014 -0.000046 22 O 0.000408 0.003085 -0.046658 0.000433 -0.005979 0.002672 23 H -0.000005 -0.000412 -0.011850 0.000547 0.006257 0.000582 19 20 21 22 23 1 C -0.010568 0.001433 0.000921 -0.074236 0.012509 2 C 0.019243 -0.001669 -0.002688 0.420050 -0.032862 3 C -0.011557 0.000287 0.000553 0.002509 -0.000611 4 H 0.000238 -0.000024 -0.000019 -0.000173 0.000031 5 H 0.012349 -0.000304 -0.000374 0.000209 -0.000029 6 H 0.000116 0.000023 -0.000014 -0.000083 -0.000008 7 C -0.013305 -0.000353 -0.000651 0.003156 -0.000777 8 H 0.000064 -0.000005 0.000045 0.005608 -0.000183 9 H 0.018825 0.000078 0.000392 -0.000184 -0.000213 10 H 0.000342 0.000005 0.000003 0.000148 0.000005 11 C -0.000381 -0.000005 0.000025 -0.004981 -0.000158 12 H -0.000000 -0.000000 -0.000001 -0.000037 0.000054 13 H -0.000003 0.000000 0.000000 0.000408 -0.000005 14 H -0.000005 -0.000000 -0.000001 0.003085 -0.000412 15 C -0.005862 -0.000220 0.001037 -0.046658 -0.011850 16 H 0.010269 -0.000854 -0.000673 0.000433 0.000547 17 H -0.000941 0.000032 -0.000014 -0.005979 0.006257 18 H 0.000962 -0.000044 -0.000046 0.002672 0.000582 19 O 7.782626 0.311961 0.313192 -0.007319 0.001009 20 H 0.311961 0.471701 -0.013362 0.000499 -0.000002 21 H 0.313192 -0.013362 0.466505 0.001499 -0.000241 22 O -0.007319 0.000499 0.001499 7.501093 0.322716 23 H 0.001009 -0.000002 -0.000241 0.322716 0.435576 Mulliken charges: 1 1 C 0.224430 2 C 0.304437 3 C -0.299624 4 H 0.103215 5 H 0.109455 6 H 0.102896 7 C -0.292462 8 H 0.104531 9 H 0.099747 10 H 0.101581 11 C -0.299786 12 H 0.111906 13 H 0.117379 14 H 0.123652 15 C -0.197031 16 H 0.150799 17 H 0.109209 18 H 0.138554 19 O -0.421255 20 H 0.230822 21 H 0.233911 22 O -0.124436 23 H 0.268067 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224430 2 C 0.304437 3 C 0.015943 7 C 0.013398 11 C 0.053150 15 C 0.201532 19 O 0.043478 22 O 0.143631 Electronic spatial extent (au): = 1118.2823 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6552 Y= -4.1930 Z= -0.5768 Tot= 4.5446 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3774 YY= -34.9623 ZZ= -42.9068 XY= 0.0229 XZ= 1.7294 YZ= 2.9373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0381 YY= 2.4532 ZZ= -5.4913 XY= 0.0229 XZ= 1.7294 YZ= 2.9373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -44.2350 YYY= -17.7969 ZZZ= 13.5843 XYY= 4.2464 XXY= 7.6679 XXZ= 2.1970 XZZ= -6.7634 YZZ= -7.5834 YYZ= -4.3214 XYZ= -3.5445 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -374.1881 YYYY= -395.8742 ZZZZ= -327.2943 XXXY= -59.2890 XXXZ= 5.1011 YYYX= -47.6418 YYYZ= 38.9678 ZZZX= 1.5423 ZZZY= 17.3259 XXYY= -183.3060 XXZZ= -122.0661 YYZZ= -113.7984 XXYZ= 7.2212 YYXZ= 4.1091 ZZXY= -13.7842 N-N= 4.355473441693D+02 E-N=-1.764016600138D+03 KE= 3.861007106024D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.464 4.762 113.441 1.449 2.782 117.069 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15634 LenP2D= 32142. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000011298 0.000004570 -0.000000413 2 6 -0.000009897 -0.000002806 -0.000007961 3 6 0.000003140 0.000006144 -0.000001779 4 1 0.000013618 0.000003136 0.000001120 5 1 0.000007036 0.000005310 -0.000005355 6 1 -0.000002172 0.000001505 -0.000002875 7 6 0.000007945 0.000002038 -0.000000017 8 1 0.000011088 0.000005730 0.000002876 9 1 0.000012435 -0.000004390 -0.000008660 10 1 0.000000945 -0.000006220 0.000000438 11 6 0.000004481 -0.000002442 0.000001871 12 1 0.000008523 -0.000004430 -0.000002910 13 1 0.000000838 0.000001668 0.000000738 14 1 0.000004226 -0.000007700 0.000004682 15 6 -0.000010442 -0.000002665 0.000029335 16 1 0.000036943 0.000002080 -0.000016447 17 1 -0.000005666 0.000029078 0.000010590 18 1 -0.000030046 -0.000010124 -0.000024000 19 8 -0.001738423 0.001266127 0.003769737 20 1 0.002362484 -0.001575281 -0.002550573 21 1 -0.000687473 0.000278863 -0.001204414 22 8 0.000009696 -0.000001279 -0.000001853 23 1 -0.000010577 0.000011089 0.000005870 ------------------------------------------------------------------- Cartesian Forces: Max 0.003769737 RMS 0.000716396 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 68 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.09110 NET REACTION COORDINATE UP TO THIS POINT = 6.76661 # OF POINTS ALONG THE PATH = 68 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479168 0.541671 -0.104626 2 6 0 0.112080 -0.892674 -0.247170 3 6 0 0.000819 1.117718 1.235079 4 1 0 0.339577 2.149740 1.302789 5 1 0 -1.085351 1.107328 1.293965 6 1 0 0.406323 0.578791 2.088659 7 6 0 -0.037918 1.385719 -1.275118 8 1 0 0.337552 1.029234 -2.231337 9 1 0 -1.125941 1.379309 -1.299478 10 1 0 0.299502 2.411092 -1.136950 11 6 0 2.042084 0.518150 -0.131145 12 1 0 2.374092 1.549739 -0.027781 13 1 0 2.456876 -0.060373 0.691658 14 1 0 2.416226 0.122724 -1.073318 15 6 0 0.062708 -1.828772 0.884903 16 1 0 -0.850611 -1.614403 1.443774 17 1 0 0.048364 -2.867057 0.562766 18 1 0 0.899967 -1.652787 1.558160 19 8 0 -2.624224 -0.652728 -0.121237 20 1 0 -3.219785 -0.234311 0.504768 21 1 0 -3.032244 -0.510345 -0.983196 22 8 0 -0.066969 -1.310431 -1.439534 23 1 0 -0.232295 -2.267335 -1.495630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487420 0.000000 3 C 1.534750 2.500223 0.000000 4 H 2.141539 3.422048 1.088307 0.000000 5 H 2.173418 2.794449 1.087815 1.765537 0.000000 6 H 2.194808 2.776307 1.087876 1.757819 1.770871 7 C 1.532921 2.504047 2.524760 2.715113 2.788333 8 H 2.186474 2.771549 3.483857 3.707504 3.802434 9 H 2.169259 2.793198 2.786037 3.084332 2.607981 10 H 2.143060 3.426617 2.718189 2.454025 3.086578 11 C 1.563318 2.393491 2.528401 2.759852 3.486964 12 H 2.147753 3.336197 2.722845 2.503931 3.729676 13 H 2.215368 2.659359 2.777665 3.121064 3.778052 14 H 2.205918 2.650027 3.486102 3.750621 4.339876 15 C 2.602231 1.469798 2.967870 4.009968 3.179002 16 H 2.968924 2.075321 2.869315 3.950342 2.735940 17 H 3.500061 2.135004 4.041373 5.079438 4.197106 18 H 2.785242 2.111339 2.930621 3.852072 3.410209 19 O 3.325344 2.749690 3.444550 4.320394 2.732897 20 H 3.828285 3.478531 3.568421 4.357706 2.641711 21 H 3.769435 3.251874 4.095217 4.865281 3.404808 22 O 2.347451 1.276054 3.613040 4.433780 3.788757 23 H 3.214278 1.888634 4.355421 5.260108 4.460705 6 7 8 9 10 6 H 0.000000 7 C 3.487618 0.000000 8 H 4.343960 1.087389 0.000000 9 H 3.803700 1.088315 1.769951 0.000000 10 H 3.711238 1.088270 1.763140 1.767168 0.000000 11 C 2.758064 2.527402 2.752715 3.484678 2.762511 12 H 3.048634 2.720394 3.045337 3.727800 2.505216 13 H 2.562208 3.490472 3.771297 4.344409 3.755824 14 H 3.774362 2.767437 2.546302 3.765250 3.117884 15 C 2.713570 3.874115 4.237297 4.059087 4.703233 16 H 2.608804 4.129598 4.680490 4.069834 4.918079 17 H 3.785545 4.633720 4.803303 4.783155 5.550762 18 H 2.346285 4.259062 4.676519 4.632926 4.913175 19 O 3.947721 3.489368 4.006699 2.786087 4.355094 20 H 4.039617 3.989583 4.662346 3.200509 4.698806 21 H 4.737748 3.556159 3.909435 2.702742 4.433843 22 O 4.030051 2.701315 2.502923 2.894087 3.751745 23 H 4.621189 3.664861 3.425398 3.759666 4.722196 11 12 13 14 15 11 C 0.000000 12 H 1.088619 0.000000 13 H 1.088001 1.765477 0.000000 14 H 1.088134 1.769547 1.774914 0.000000 15 C 3.233933 4.194023 2.982720 3.630704 0.000000 16 H 3.923752 4.751419 3.730973 4.474996 1.091990 17 H 3.989493 5.026514 3.700678 4.149979 1.087205 18 H 2.978447 3.865802 2.389681 3.517977 1.088692 19 O 4.810976 5.462853 5.179698 5.187863 3.100806 20 H 5.353303 5.895583 5.682400 5.863655 3.669000 21 H 5.247152 5.863892 5.756566 5.485866 3.847957 22 O 3.082807 4.016516 3.531915 2.890382 2.385057 23 H 3.846237 4.849524 4.109325 3.592407 2.438503 16 17 18 19 20 16 H 0.000000 17 H 1.775802 0.000000 18 H 1.754731 1.786194 0.000000 19 O 2.553387 3.537491 4.029940 0.000000 20 H 2.898167 4.197084 4.482640 0.960025 0.000000 21 H 3.445092 4.175433 4.819331 0.964223 1.524928 22 O 3.003325 2.538816 3.168335 2.951276 3.857278 23 H 3.073878 2.162274 3.314411 3.196441 4.130360 21 22 23 21 H 0.000000 22 O 3.105034 0.000000 23 H 3.345044 0.972699 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1289480 1.4984582 1.3799205 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3467222230 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3121932681 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32124. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.83D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.002784 -0.002713 0.000365 Rot= 1.000000 -0.000004 -0.000343 -0.000497 Ang= -0.07 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7050267. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1531. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 763 220. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1531. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1510 778. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149994416 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21042339D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26566 -19.15017 -10.36200 -10.23817 -10.21998 Alpha occ. eigenvalues -- -10.19692 -10.18504 -10.18131 -1.18830 -1.03541 Alpha occ. eigenvalues -- -0.88308 -0.80541 -0.73456 -0.71997 -0.70694 Alpha occ. eigenvalues -- -0.62213 -0.56692 -0.55445 -0.52781 -0.52577 Alpha occ. eigenvalues -- -0.47393 -0.46405 -0.45239 -0.44089 -0.43908 Alpha occ. eigenvalues -- -0.41824 -0.41354 -0.40671 -0.39437 -0.38352 Alpha occ. eigenvalues -- -0.36756 -0.36596 -0.34066 Alpha virt. eigenvalues -- -0.11422 -0.00640 0.02256 0.03703 0.05614 Alpha virt. eigenvalues -- 0.06597 0.07735 0.07981 0.08800 0.08945 Alpha virt. eigenvalues -- 0.10493 0.10934 0.12306 0.13266 0.13931 Alpha virt. eigenvalues -- 0.14402 0.15031 0.15467 0.16263 0.16726 Alpha virt. eigenvalues -- 0.16801 0.19754 0.20694 0.21917 0.23694 Alpha virt. eigenvalues -- 0.24483 0.24876 0.27006 0.27782 0.28618 Alpha virt. eigenvalues -- 0.29959 0.31081 0.32701 0.33346 0.35076 Alpha virt. eigenvalues -- 0.36021 0.37821 0.38044 0.38549 0.39010 Alpha virt. eigenvalues -- 0.39325 0.39943 0.41183 0.42200 0.42943 Alpha virt. eigenvalues -- 0.43873 0.44039 0.44519 0.44771 0.44954 Alpha virt. eigenvalues -- 0.46271 0.46887 0.47379 0.48515 0.49277 Alpha virt. eigenvalues -- 0.50487 0.51014 0.51598 0.52403 0.54591 Alpha virt. eigenvalues -- 0.57049 0.57983 0.59336 0.61740 0.62954 Alpha virt. eigenvalues -- 0.63329 0.65493 0.65880 0.67729 0.69214 Alpha virt. eigenvalues -- 0.71567 0.73306 0.75023 0.76827 0.78122 Alpha virt. eigenvalues -- 0.78985 0.80314 0.82266 0.83025 0.84714 Alpha virt. eigenvalues -- 0.86557 0.88759 0.89713 0.90885 0.91456 Alpha virt. eigenvalues -- 0.92387 0.93673 0.94697 0.95656 0.96287 Alpha virt. eigenvalues -- 0.96653 0.97506 0.98946 0.99521 1.01588 Alpha virt. eigenvalues -- 1.03095 1.04017 1.05941 1.07312 1.07899 Alpha virt. eigenvalues -- 1.09605 1.09750 1.11593 1.12972 1.13499 Alpha virt. eigenvalues -- 1.14916 1.17467 1.18517 1.18898 1.19310 Alpha virt. eigenvalues -- 1.22221 1.24274 1.25756 1.26581 1.27668 Alpha virt. eigenvalues -- 1.28825 1.29527 1.30765 1.30904 1.33031 Alpha virt. eigenvalues -- 1.35109 1.37013 1.37441 1.39604 1.41320 Alpha virt. eigenvalues -- 1.41454 1.43608 1.44740 1.45978 1.47387 Alpha virt. eigenvalues -- 1.48347 1.50020 1.50694 1.50720 1.52231 Alpha virt. eigenvalues -- 1.52829 1.53934 1.55990 1.57009 1.57680 Alpha virt. eigenvalues -- 1.58550 1.59002 1.59810 1.62018 1.63116 Alpha virt. eigenvalues -- 1.68095 1.70693 1.71966 1.74119 1.75153 Alpha virt. eigenvalues -- 1.79013 1.80316 1.84156 1.86216 1.87035 Alpha virt. eigenvalues -- 1.87778 1.88443 1.92807 1.95761 1.96636 Alpha virt. eigenvalues -- 1.99341 2.00094 2.00835 2.04159 2.06278 Alpha virt. eigenvalues -- 2.10155 2.10801 2.13458 2.15475 2.18000 Alpha virt. eigenvalues -- 2.19148 2.22979 2.25240 2.32398 2.36742 Alpha virt. eigenvalues -- 2.38540 2.41811 2.45400 2.48268 2.48421 Alpha virt. eigenvalues -- 2.49423 2.51297 2.52635 2.55225 2.55436 Alpha virt. eigenvalues -- 2.57245 2.60048 2.61295 2.62899 2.64500 Alpha virt. eigenvalues -- 2.66643 2.69877 2.72623 2.73634 2.75336 Alpha virt. eigenvalues -- 2.76672 2.77681 2.78685 2.78941 2.80215 Alpha virt. eigenvalues -- 2.82040 2.82980 2.85043 2.85130 2.85931 Alpha virt. eigenvalues -- 2.86167 2.87754 2.90923 2.91535 2.95226 Alpha virt. eigenvalues -- 2.95879 2.96792 2.98402 2.99025 3.00492 Alpha virt. eigenvalues -- 3.01740 3.02371 3.03591 3.04657 3.06454 Alpha virt. eigenvalues -- 3.07191 3.09569 3.11210 3.13018 3.14196 Alpha virt. eigenvalues -- 3.15543 3.16632 3.18259 3.19337 3.21015 Alpha virt. eigenvalues -- 3.21792 3.23702 3.25209 3.26008 3.26093 Alpha virt. eigenvalues -- 3.27784 3.28351 3.29083 3.29786 3.31227 Alpha virt. eigenvalues -- 3.32723 3.33294 3.34591 3.34887 3.36648 Alpha virt. eigenvalues -- 3.37084 3.37572 3.39341 3.41465 3.42367 Alpha virt. eigenvalues -- 3.42849 3.44165 3.46767 3.47703 3.48794 Alpha virt. eigenvalues -- 3.50346 3.51706 3.53766 3.54619 3.55546 Alpha virt. eigenvalues -- 3.56698 3.57714 3.58331 3.59966 3.60817 Alpha virt. eigenvalues -- 3.62163 3.63337 3.65821 3.67116 3.68602 Alpha virt. eigenvalues -- 3.68848 3.70302 3.71477 3.72563 3.74423 Alpha virt. eigenvalues -- 3.75503 3.76085 3.77566 3.79296 3.82611 Alpha virt. eigenvalues -- 3.82998 3.84295 3.87305 3.89891 3.90651 Alpha virt. eigenvalues -- 3.92590 3.93951 3.94727 3.96231 3.96937 Alpha virt. eigenvalues -- 3.99066 3.99976 4.02960 4.03877 4.04815 Alpha virt. eigenvalues -- 4.06091 4.06960 4.08164 4.09177 4.09712 Alpha virt. eigenvalues -- 4.09960 4.11879 4.12585 4.13804 4.13929 Alpha virt. eigenvalues -- 4.14198 4.14594 4.14757 4.16973 4.18048 Alpha virt. eigenvalues -- 4.18420 4.18985 4.19890 4.20861 4.22371 Alpha virt. eigenvalues -- 4.23985 4.27444 4.27955 4.29321 4.31156 Alpha virt. eigenvalues -- 4.33057 4.35708 4.37866 4.38924 4.40372 Alpha virt. eigenvalues -- 4.44900 4.47322 4.48598 4.49238 4.51152 Alpha virt. eigenvalues -- 4.57000 4.58103 4.59990 4.60246 4.62111 Alpha virt. eigenvalues -- 4.63994 4.64688 4.65314 4.66317 4.67267 Alpha virt. eigenvalues -- 4.68952 4.69577 4.72382 4.72711 4.74637 Alpha virt. eigenvalues -- 4.76166 4.78161 4.79550 4.79727 4.82593 Alpha virt. eigenvalues -- 4.82961 4.86178 4.87097 4.94834 4.96142 Alpha virt. eigenvalues -- 5.02489 5.05670 5.09125 5.13705 5.14946 Alpha virt. eigenvalues -- 5.16148 5.17863 5.19718 5.21388 5.21625 Alpha virt. eigenvalues -- 5.22581 5.25284 5.25470 5.26793 5.30499 Alpha virt. eigenvalues -- 5.31843 5.33653 5.34498 5.36245 5.37240 Alpha virt. eigenvalues -- 5.38979 5.39118 5.42119 5.45158 5.45602 Alpha virt. eigenvalues -- 5.48286 5.50679 5.53400 5.54529 5.57294 Alpha virt. eigenvalues -- 5.58199 5.61268 5.63351 5.65484 5.67516 Alpha virt. eigenvalues -- 5.68864 5.69955 5.70803 5.74242 5.74486 Alpha virt. eigenvalues -- 5.91413 6.00273 6.10139 6.12315 6.37658 Alpha virt. eigenvalues -- 6.39965 6.42206 6.51915 6.53131 6.56099 Alpha virt. eigenvalues -- 6.60696 6.71152 6.74357 6.76670 6.82325 Alpha virt. eigenvalues -- 6.87822 7.02168 7.36382 7.38334 7.40073 Alpha virt. eigenvalues -- 7.45246 7.64981 22.84907 23.11111 23.60971 Alpha virt. eigenvalues -- 23.62058 23.68384 23.83269 43.71759 44.08897 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.974864 0.269285 0.306533 -0.033292 -0.046880 -0.010713 2 C 0.269285 4.877858 -0.025708 0.009038 0.000422 -0.019398 3 C 0.306533 -0.025708 4.917483 0.409782 0.420042 0.402462 4 H -0.033292 0.009038 0.409782 0.558717 -0.017839 -0.019081 5 H -0.046880 0.000422 0.420042 -0.017839 0.543624 -0.020350 6 H -0.010713 -0.019398 0.402462 -0.019081 -0.020350 0.558982 7 C 0.310371 -0.047963 -0.051033 -0.010914 -0.006841 0.008504 8 H -0.004676 -0.023011 0.008481 0.000048 -0.000116 -0.000374 9 H -0.038515 -0.004946 -0.009244 0.000194 0.004130 -0.000076 10 H -0.042173 0.012434 -0.008593 0.003213 0.000379 0.000099 11 C 0.288147 0.001426 -0.043305 -0.006642 0.006554 -0.008459 12 H -0.038980 0.007259 -0.007850 0.003276 -0.000010 -0.000068 13 H -0.018903 -0.005566 -0.009547 -0.000021 -0.000141 0.003249 14 H -0.029469 -0.004908 0.008558 -0.000076 -0.000345 -0.000106 15 C -0.047666 0.330758 -0.004037 0.000010 -0.003711 0.006207 16 H -0.009660 -0.018379 0.000934 0.000151 -0.000254 -0.003124 17 H 0.007908 -0.024858 0.000164 0.000013 -0.000074 0.000241 18 H 0.009768 -0.038409 -0.006899 0.000053 0.000285 -0.001217 19 O -0.009094 0.017474 -0.011869 0.000261 0.012560 0.000089 20 H 0.001365 -0.001560 0.000250 -0.000024 -0.000213 0.000024 21 H 0.000987 -0.002662 0.000517 -0.000018 -0.000363 -0.000012 22 O -0.074742 0.420152 0.002544 -0.000174 0.000211 -0.000083 23 H 0.012505 -0.032727 -0.000612 0.000031 -0.000030 -0.000008 7 8 9 10 11 12 1 C 0.310371 -0.004676 -0.038515 -0.042173 0.288147 -0.038980 2 C -0.047963 -0.023011 -0.004946 0.012434 0.001426 0.007259 3 C -0.051033 0.008481 -0.009244 -0.008593 -0.043305 -0.007850 4 H -0.010914 0.000048 0.000194 0.003213 -0.006642 0.003276 5 H -0.006841 -0.000116 0.004130 0.000379 0.006554 -0.000010 6 H 0.008504 -0.000374 -0.000076 0.000099 -0.008459 -0.000068 7 C 4.927102 0.400662 0.407339 0.417095 -0.048148 -0.008614 8 H 0.400662 0.552845 -0.019318 -0.019179 -0.008216 -0.000131 9 H 0.407339 -0.019318 0.552699 -0.017731 0.006745 -0.000006 10 H 0.417095 -0.019179 -0.017731 0.558247 -0.008679 0.002858 11 C -0.048148 -0.008216 0.006745 -0.008679 4.903824 0.412918 12 H -0.008614 -0.000131 -0.000006 0.002858 0.412918 0.553505 13 H 0.008773 -0.000066 -0.000348 0.000040 0.406371 -0.018623 14 H -0.007748 0.003849 -0.000175 -0.000082 0.409772 -0.017401 15 C 0.004753 -0.001095 0.001758 -0.000136 -0.007528 -0.000112 16 H -0.000133 -0.000010 -0.000121 -0.000022 0.001935 -0.000036 17 H -0.000540 -0.000002 -0.000004 0.000017 -0.000707 0.000038 18 H 0.000585 -0.000009 -0.000092 -0.000030 -0.000954 0.000059 19 O -0.012265 0.000053 0.017671 0.000318 -0.000351 -0.000000 20 H -0.000366 -0.000004 0.000087 0.000006 -0.000005 -0.000000 21 H -0.000714 0.000044 0.000489 0.000004 0.000024 -0.000001 22 O 0.003196 0.005598 -0.000192 0.000153 -0.004842 -0.000040 23 H -0.000794 -0.000180 -0.000208 0.000005 -0.000172 0.000054 13 14 15 16 17 18 1 C -0.018903 -0.029469 -0.047666 -0.009660 0.007908 0.009768 2 C -0.005566 -0.004908 0.330758 -0.018379 -0.024858 -0.038409 3 C -0.009547 0.008558 -0.004037 0.000934 0.000164 -0.006899 4 H -0.000021 -0.000076 0.000010 0.000151 0.000013 0.000053 5 H -0.000141 -0.000345 -0.003711 -0.000254 -0.000074 0.000285 6 H 0.003249 -0.000106 0.006207 -0.003124 0.000241 -0.001217 7 C 0.008773 -0.007748 0.004753 -0.000133 -0.000540 0.000585 8 H -0.000066 0.003849 -0.001095 -0.000010 -0.000002 -0.000009 9 H -0.000348 -0.000175 0.001758 -0.000121 -0.000004 -0.000092 10 H 0.000040 -0.000082 -0.000136 -0.000022 0.000017 -0.000030 11 C 0.406371 0.409772 -0.007528 0.001935 -0.000707 -0.000954 12 H -0.018623 -0.017401 -0.000112 -0.000036 0.000038 0.000059 13 H 0.535556 -0.015753 -0.003669 0.000116 -0.000062 0.000898 14 H -0.015753 0.525867 0.001914 -0.000039 0.000006 -0.000252 15 C -0.003669 0.001914 4.785941 0.387725 0.402521 0.405969 16 H 0.000116 -0.000039 0.387725 0.504130 -0.011159 -0.011857 17 H -0.000062 0.000006 0.402521 -0.011159 0.534091 -0.015817 18 H 0.000898 -0.000252 0.405969 -0.011857 -0.015817 0.514694 19 O -0.000004 -0.000004 -0.005127 0.009850 -0.000934 0.000954 20 H 0.000000 -0.000000 -0.000278 -0.000858 0.000034 -0.000045 21 H 0.000000 -0.000001 0.000978 -0.000667 -0.000011 -0.000048 22 O 0.000407 0.003046 -0.046684 0.000481 -0.006025 0.002651 23 H -0.000004 -0.000405 -0.011848 0.000546 0.006268 0.000581 19 20 21 22 23 1 C -0.009094 0.001365 0.000987 -0.074742 0.012505 2 C 0.017474 -0.001560 -0.002662 0.420152 -0.032727 3 C -0.011869 0.000250 0.000517 0.002544 -0.000612 4 H 0.000261 -0.000024 -0.000018 -0.000174 0.000031 5 H 0.012560 -0.000213 -0.000363 0.000211 -0.000030 6 H 0.000089 0.000024 -0.000012 -0.000083 -0.000008 7 C -0.012265 -0.000366 -0.000714 0.003196 -0.000794 8 H 0.000053 -0.000004 0.000044 0.005598 -0.000180 9 H 0.017671 0.000087 0.000489 -0.000192 -0.000208 10 H 0.000318 0.000006 0.000004 0.000153 0.000005 11 C -0.000351 -0.000005 0.000024 -0.004842 -0.000172 12 H -0.000000 -0.000000 -0.000001 -0.000040 0.000054 13 H -0.000004 0.000000 0.000000 0.000407 -0.000004 14 H -0.000004 -0.000000 -0.000001 0.003046 -0.000405 15 C -0.005127 -0.000278 0.000978 -0.046684 -0.011848 16 H 0.009850 -0.000858 -0.000667 0.000481 0.000546 17 H -0.000934 0.000034 -0.000011 -0.006025 0.006268 18 H 0.000954 -0.000045 -0.000048 0.002651 0.000581 19 O 7.780935 0.313785 0.312688 -0.007088 0.001030 20 H 0.313785 0.473290 -0.013738 0.000494 -0.000005 21 H 0.312688 -0.013738 0.465198 0.001454 -0.000251 22 O -0.007088 0.000494 0.001454 7.500652 0.322612 23 H 0.001030 -0.000005 -0.000251 0.322612 0.435404 Mulliken charges: 1 1 C 0.223029 2 C 0.303991 3 C -0.299054 4 H 0.103293 5 H 0.108959 6 H 0.103213 7 C -0.292306 8 H 0.104808 9 H 0.099864 10 H 0.101760 11 C -0.299708 12 H 0.111907 13 H 0.117295 14 H 0.123753 15 C -0.196644 16 H 0.150449 17 H 0.108893 18 H 0.139132 19 O -0.420931 20 H 0.227763 21 H 0.236105 22 O -0.123781 23 H 0.268211 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223029 2 C 0.303991 3 C 0.016410 7 C 0.014126 11 C 0.053247 15 C 0.201830 19 O 0.042936 22 O 0.144430 Electronic spatial extent (au): = 1120.8943 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6037 Y= -4.1105 Z= -0.5869 Tot= 4.4511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6118 YY= -35.0577 ZZ= -42.8768 XY= -0.1794 XZ= 1.7380 YZ= 2.8938 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.9036 YY= 2.4577 ZZ= -5.3613 XY= -0.1794 XZ= 1.7380 YZ= 2.8938 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -42.9209 YYY= -17.3260 ZZZ= 13.5943 XYY= 4.5424 XXY= 8.4361 XXZ= 2.2326 XZZ= -6.7396 YZZ= -7.4784 YYZ= -4.3028 XYZ= -3.4524 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -380.4278 YYYY= -397.0213 ZZZZ= -327.1074 XXXY= -62.7430 XXXZ= 5.2773 YYYX= -48.9947 YYYZ= 39.0044 ZZZX= 1.7200 ZZZY= 17.4234 XXYY= -184.6497 XXZZ= -122.3447 YYZZ= -113.8763 XXYZ= 6.8136 YYXZ= 4.2577 ZZXY= -14.2175 N-N= 4.353121932681D+02 E-N=-1.763531313144D+03 KE= 3.861045475308D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.462 4.765 113.418 1.561 2.724 117.089 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15629 LenP2D= 32124. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001262 -0.000004245 -0.000002798 2 6 -0.000000616 0.000001268 0.000021707 3 6 0.000000745 -0.000005076 0.000000982 4 1 0.000014203 -0.000003053 0.000000997 5 1 0.000016839 0.000009459 0.000016159 6 1 0.000000026 0.000001683 -0.000004991 7 6 -0.000017682 -0.000007924 0.000008827 8 1 0.000001669 -0.000001618 0.000004827 9 1 0.000008041 -0.000025353 -0.000012884 10 1 -0.000024963 -0.000010484 0.000010806 11 6 -0.000004254 -0.000007725 -0.000000186 12 1 -0.000006021 -0.000003063 -0.000010400 13 1 -0.000008267 0.000011514 -0.000007401 14 1 -0.000009178 -0.000008767 0.000008041 15 6 -0.000017500 -0.000034205 0.000108205 16 1 0.000108425 -0.000033432 -0.000066273 17 1 0.000002481 0.000070033 0.000045465 18 1 -0.000106267 -0.000032728 -0.000077831 19 8 0.000772324 -0.000660531 -0.003184216 20 1 -0.001442034 0.001010772 0.001621847 21 1 0.000736342 -0.000258820 0.001506561 22 8 -0.000020718 -0.000011206 0.000007886 23 1 -0.000002334 0.000003503 0.000004670 ------------------------------------------------------------------- Cartesian Forces: Max 0.003184216 RMS 0.000536268 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 69 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.08774 NET REACTION COORDINATE UP TO THIS POINT = 6.85435 # OF POINTS ALONG THE PATH = 69 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.479288 0.541746 -0.105864 2 6 0 0.109966 -0.892099 -0.248667 3 6 0 -0.002125 1.119197 1.232279 4 1 0 0.340291 2.149930 1.301500 5 1 0 -1.088538 1.112843 1.287040 6 1 0 0.398200 0.578460 2.087184 7 6 0 -0.033263 1.385642 -1.278404 8 1 0 0.347832 1.030329 -2.232854 9 1 0 -1.121065 1.377375 -1.308611 10 1 0 0.301730 2.411417 -1.137888 11 6 0 2.042150 0.516732 -0.127380 12 1 0 2.374752 1.548424 -0.027045 13 1 0 2.453589 -0.058844 0.699150 14 1 0 2.419300 0.117316 -1.066709 15 6 0 0.062455 -1.828783 0.883197 16 1 0 -0.843148 -1.608228 1.451802 17 1 0 0.037782 -2.866660 0.560471 18 1 0 0.907983 -1.659757 1.548171 19 8 0 -2.618324 -0.647435 -0.125407 20 1 0 -3.214333 -0.252623 0.521915 21 1 0 -3.043595 -0.500539 -0.976019 22 8 0 -0.071234 -1.309048 -1.440883 23 1 0 -0.239695 -2.265395 -1.496978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487517 0.000000 3 C 1.534873 2.500215 0.000000 4 H 2.141552 3.421989 1.088325 0.000000 5 H 2.173572 2.795461 1.087811 1.765591 0.000000 6 H 2.194854 2.775216 1.087897 1.757888 1.770928 7 C 1.532879 2.503792 2.524973 2.716538 2.787388 8 H 2.186340 2.772961 3.483894 3.707455 3.802581 9 H 2.169333 2.790955 2.788333 3.089511 2.609299 10 H 2.142958 3.426472 2.716589 2.453666 3.082113 11 C 1.563210 2.394338 2.527984 2.757782 3.486710 12 H 2.147649 3.336844 2.723909 2.503173 3.729736 13 H 2.215089 2.661812 2.775345 3.115692 3.776921 14 H 2.206130 2.649743 3.486031 3.749962 4.340062 15 C 2.602191 1.469949 2.969278 4.010277 3.184499 16 H 2.966067 2.076743 2.862578 3.942951 2.737077 17 H 3.500880 2.135135 4.042273 5.080039 4.199159 18 H 2.786795 2.110629 2.941202 3.859642 3.426601 19 O 3.318092 2.742009 3.436392 4.314476 2.726504 20 H 3.829878 3.471842 3.564377 4.360660 2.639870 21 H 3.775478 3.259954 4.092757 4.864437 3.398041 22 O 2.347507 1.275953 3.612055 4.433344 3.787086 23 H 3.214371 1.888514 4.354393 5.259558 4.459123 6 7 8 9 10 6 H 0.000000 7 C 3.487819 0.000000 8 H 4.343899 1.087408 0.000000 9 H 3.804978 1.088254 1.769838 0.000000 10 H 3.710813 1.088200 1.763088 1.767127 0.000000 11 C 2.758746 2.527291 2.750912 3.484530 2.764059 12 H 3.052467 2.718627 3.040135 3.727252 2.505225 13 H 2.560746 3.490228 3.770565 4.344190 3.755982 14 H 3.774194 2.769211 2.546462 3.765694 3.122831 15 C 2.712402 3.874817 4.238601 4.060072 4.703332 16 H 2.593503 4.131972 4.685842 4.075652 4.916787 17 H 3.785446 4.633419 4.804719 4.779981 5.550873 18 H 2.357972 4.260272 4.674023 4.637069 4.914969 19 O 3.936723 3.485017 4.006783 2.782374 4.348380 20 H 4.023824 4.005529 4.682279 3.223272 4.713253 21 H 4.732166 3.565279 3.927463 2.708005 4.438117 22 O 4.028686 2.699850 2.505099 2.887301 3.751369 23 H 4.619593 3.663394 3.427609 3.752608 4.721722 11 12 13 14 15 11 C 0.000000 12 H 1.088614 0.000000 13 H 1.087990 1.765470 0.000000 14 H 1.088170 1.769451 1.774955 0.000000 15 C 3.231393 4.192944 2.980617 3.625486 0.000000 16 H 3.915893 4.744083 3.719617 4.468106 1.091821 17 H 3.992239 5.029867 3.706641 4.150115 1.087175 18 H 2.971685 3.863307 2.381734 3.504235 1.088888 19 O 4.803676 5.455481 5.172101 5.181558 3.098296 20 H 5.352019 5.897711 5.674002 5.865015 3.654058 21 H 5.255457 5.870032 5.763707 5.498471 3.855965 22 O 3.086285 4.018324 3.538005 2.894353 2.385235 23 H 3.850045 4.851932 4.116506 3.596205 2.438680 16 17 18 19 20 16 H 0.000000 17 H 1.775995 0.000000 18 H 1.754537 1.785893 0.000000 19 O 2.561632 3.528496 4.032431 0.000000 20 H 2.885286 4.172640 4.475122 0.964431 0.000000 21 H 3.458794 4.177824 4.830144 0.962276 1.527880 22 O 3.008818 2.538396 3.164854 2.942087 3.853268 23 H 3.080800 2.161391 3.310120 3.186986 4.120152 21 22 23 21 H 0.000000 22 O 3.115239 0.000000 23 H 3.353799 0.972690 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1300712 1.5004515 1.3820361 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4558224751 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4212854349 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 6.85D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000367 0.001272 -0.001970 Rot= 1.000000 0.000034 0.000293 0.000485 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7031883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1495. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1507 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1495. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1531 1478. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.149999464 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20236986D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.34D-01 1.64D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.37D-02 3.38D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.29D-04 2.52D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 7.74D-07 1.24D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.41D-09 4.83D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.51D-12 1.75D-07. 5 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.39D-15 3.94D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26555 -19.15031 -10.36194 -10.23808 -10.22002 Alpha occ. eigenvalues -- -10.19684 -10.18500 -10.18118 -1.18822 -1.03483 Alpha occ. eigenvalues -- -0.88298 -0.80534 -0.73449 -0.71989 -0.70687 Alpha occ. eigenvalues -- -0.62205 -0.56688 -0.55412 -0.52786 -0.52571 Alpha occ. eigenvalues -- -0.47386 -0.46398 -0.45232 -0.44078 -0.43898 Alpha occ. eigenvalues -- -0.41812 -0.41345 -0.40663 -0.39430 -0.38341 Alpha occ. eigenvalues -- -0.36748 -0.36590 -0.34053 Alpha virt. eigenvalues -- -0.11410 -0.00640 0.02250 0.03699 0.05606 Alpha virt. eigenvalues -- 0.06594 0.07739 0.07978 0.08817 0.08911 Alpha virt. eigenvalues -- 0.10521 0.10931 0.12323 0.13244 0.13948 Alpha virt. eigenvalues -- 0.14387 0.15038 0.15457 0.16212 0.16745 Alpha virt. eigenvalues -- 0.16837 0.19757 0.20713 0.21902 0.23722 Alpha virt. eigenvalues -- 0.24480 0.24888 0.27054 0.27785 0.28593 Alpha virt. eigenvalues -- 0.29975 0.31099 0.32755 0.33353 0.35054 Alpha virt. eigenvalues -- 0.35964 0.37851 0.38088 0.38550 0.39043 Alpha virt. eigenvalues -- 0.39331 0.39955 0.41224 0.42199 0.42948 Alpha virt. eigenvalues -- 0.43890 0.44033 0.44507 0.44772 0.44970 Alpha virt. eigenvalues -- 0.46283 0.46838 0.47322 0.48532 0.49286 Alpha virt. eigenvalues -- 0.50539 0.51023 0.51536 0.52329 0.54585 Alpha virt. eigenvalues -- 0.57106 0.57963 0.59301 0.61787 0.62994 Alpha virt. eigenvalues -- 0.63388 0.65691 0.65897 0.67876 0.69227 Alpha virt. eigenvalues -- 0.71540 0.73262 0.74895 0.76827 0.78168 Alpha virt. eigenvalues -- 0.79145 0.80395 0.82292 0.82987 0.84749 Alpha virt. eigenvalues -- 0.86653 0.88798 0.89582 0.90921 0.91408 Alpha virt. eigenvalues -- 0.92427 0.93651 0.94726 0.95674 0.96344 Alpha virt. eigenvalues -- 0.96730 0.97620 0.98974 0.99496 1.01571 Alpha virt. eigenvalues -- 1.03311 1.04029 1.05936 1.07281 1.08022 Alpha virt. eigenvalues -- 1.09528 1.09777 1.11629 1.12941 1.13453 Alpha virt. eigenvalues -- 1.14942 1.17480 1.18576 1.18953 1.19369 Alpha virt. eigenvalues -- 1.22242 1.24302 1.25761 1.26512 1.27643 Alpha virt. eigenvalues -- 1.28838 1.29516 1.30783 1.30912 1.33028 Alpha virt. eigenvalues -- 1.35118 1.37118 1.37468 1.39625 1.41409 Alpha virt. eigenvalues -- 1.41482 1.43656 1.44703 1.46076 1.47396 Alpha virt. eigenvalues -- 1.48262 1.50026 1.50682 1.50748 1.52289 Alpha virt. eigenvalues -- 1.52824 1.53938 1.56036 1.57009 1.57679 Alpha virt. eigenvalues -- 1.58591 1.59015 1.59794 1.62033 1.63026 Alpha virt. eigenvalues -- 1.67992 1.70726 1.72014 1.74076 1.75285 Alpha virt. eigenvalues -- 1.79169 1.80353 1.84152 1.86271 1.86989 Alpha virt. eigenvalues -- 1.87538 1.88339 1.92899 1.96044 1.96610 Alpha virt. eigenvalues -- 1.99453 2.00132 2.00864 2.04265 2.06342 Alpha virt. eigenvalues -- 2.10084 2.10832 2.13460 2.15462 2.17780 Alpha virt. eigenvalues -- 2.19222 2.22977 2.25249 2.32416 2.36762 Alpha virt. eigenvalues -- 2.38740 2.41871 2.45438 2.48275 2.48391 Alpha virt. eigenvalues -- 2.49509 2.51277 2.52694 2.55114 2.55535 Alpha virt. eigenvalues -- 2.57312 2.59951 2.61230 2.62761 2.64417 Alpha virt. eigenvalues -- 2.66793 2.69881 2.72663 2.73557 2.75635 Alpha virt. eigenvalues -- 2.76726 2.77777 2.78625 2.79019 2.80279 Alpha virt. eigenvalues -- 2.82139 2.82896 2.85034 2.85165 2.85929 Alpha virt. eigenvalues -- 2.86116 2.87797 2.90931 2.91550 2.95163 Alpha virt. eigenvalues -- 2.95969 2.96885 2.98379 2.99154 3.00434 Alpha virt. eigenvalues -- 3.01739 3.02433 3.03512 3.04675 3.06537 Alpha virt. eigenvalues -- 3.07158 3.09500 3.11253 3.13022 3.14222 Alpha virt. eigenvalues -- 3.15590 3.16680 3.18256 3.19319 3.20990 Alpha virt. eigenvalues -- 3.21824 3.23783 3.25270 3.25962 3.26115 Alpha virt. eigenvalues -- 3.27562 3.28403 3.29068 3.29637 3.31166 Alpha virt. eigenvalues -- 3.32758 3.33254 3.34555 3.34798 3.36561 Alpha virt. eigenvalues -- 3.37023 3.37547 3.39424 3.41475 3.42382 Alpha virt. eigenvalues -- 3.42799 3.44166 3.46646 3.47762 3.48875 Alpha virt. eigenvalues -- 3.50391 3.51753 3.53705 3.54546 3.55594 Alpha virt. eigenvalues -- 3.56752 3.57752 3.58383 3.59952 3.60829 Alpha virt. eigenvalues -- 3.62166 3.63397 3.65730 3.67134 3.68567 Alpha virt. eigenvalues -- 3.68793 3.70380 3.71522 3.72469 3.74544 Alpha virt. eigenvalues -- 3.75526 3.76074 3.77617 3.79344 3.82641 Alpha virt. eigenvalues -- 3.83118 3.84365 3.87284 3.89854 3.90636 Alpha virt. eigenvalues -- 3.92568 3.93987 3.94856 3.96259 3.96995 Alpha virt. eigenvalues -- 3.99086 3.99868 4.03046 4.03779 4.04839 Alpha virt. eigenvalues -- 4.06241 4.07002 4.08117 4.08979 4.09670 Alpha virt. eigenvalues -- 4.10012 4.11856 4.12577 4.13776 4.13944 Alpha virt. eigenvalues -- 4.14332 4.14659 4.14727 4.16939 4.18015 Alpha virt. eigenvalues -- 4.18316 4.18874 4.19930 4.20763 4.22445 Alpha virt. eigenvalues -- 4.23901 4.27364 4.27980 4.29452 4.31134 Alpha virt. eigenvalues -- 4.33107 4.35684 4.37864 4.38954 4.40290 Alpha virt. eigenvalues -- 4.44909 4.47305 4.48611 4.49257 4.51203 Alpha virt. eigenvalues -- 4.57003 4.58073 4.60103 4.60204 4.61892 Alpha virt. eigenvalues -- 4.63924 4.64677 4.65356 4.66310 4.67410 Alpha virt. eigenvalues -- 4.68999 4.69506 4.72345 4.72684 4.74665 Alpha virt. eigenvalues -- 4.76217 4.78155 4.79561 4.79811 4.82616 Alpha virt. eigenvalues -- 4.82994 4.86346 4.87198 4.94914 4.96049 Alpha virt. eigenvalues -- 5.01719 5.05688 5.09098 5.13763 5.14948 Alpha virt. eigenvalues -- 5.16060 5.17794 5.19726 5.21344 5.21616 Alpha virt. eigenvalues -- 5.22537 5.25303 5.25443 5.26833 5.30539 Alpha virt. eigenvalues -- 5.31863 5.33643 5.34481 5.36305 5.37130 Alpha virt. eigenvalues -- 5.39069 5.39078 5.42071 5.45142 5.45641 Alpha virt. eigenvalues -- 5.48387 5.50671 5.53373 5.54543 5.57292 Alpha virt. eigenvalues -- 5.57913 5.61260 5.63326 5.65462 5.67553 Alpha virt. eigenvalues -- 5.68895 5.69942 5.70855 5.74216 5.74520 Alpha virt. eigenvalues -- 5.91427 6.00307 6.10141 6.11711 6.37583 Alpha virt. eigenvalues -- 6.40226 6.41503 6.51760 6.53148 6.56219 Alpha virt. eigenvalues -- 6.60738 6.71135 6.74373 6.76484 6.82354 Alpha virt. eigenvalues -- 6.87786 7.02184 7.36131 7.38068 7.39940 Alpha virt. eigenvalues -- 7.45314 7.64546 22.84900 23.11205 23.61051 Alpha virt. eigenvalues -- 23.62069 23.68515 23.83279 43.71785 44.08956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.976967 0.269320 0.306259 -0.033188 -0.046955 -0.010953 2 C 0.269320 4.876702 -0.025820 0.008990 0.000499 -0.019363 3 C 0.306259 -0.025820 4.917512 0.409687 0.419991 0.402604 4 H -0.033188 0.008990 0.409687 0.558790 -0.017822 -0.019041 5 H -0.046955 0.000499 0.419991 -0.017822 0.543875 -0.020383 6 H -0.010953 -0.019363 0.402604 -0.019041 -0.020383 0.558900 7 C 0.310015 -0.048206 -0.050798 -0.010967 -0.006886 0.008480 8 H -0.004557 -0.023028 0.008473 0.000049 -0.000113 -0.000373 9 H -0.038457 -0.004860 -0.009189 0.000210 0.004157 -0.000079 10 H -0.042316 0.012478 -0.008558 0.003214 0.000372 0.000101 11 C 0.287985 0.001399 -0.043413 -0.006628 0.006482 -0.008433 12 H -0.039024 0.007255 -0.007865 0.003279 -0.000011 -0.000063 13 H -0.018687 -0.005707 -0.009585 -0.000027 -0.000138 0.003263 14 H -0.029704 -0.004741 0.008563 -0.000074 -0.000344 -0.000108 15 C -0.048551 0.331587 -0.003404 0.000002 -0.003826 0.006318 16 H -0.009719 -0.018949 0.000847 0.000156 -0.000230 -0.003237 17 H 0.007974 -0.024796 0.000154 0.000013 -0.000072 0.000241 18 H 0.009583 -0.038113 -0.006717 0.000046 0.000271 -0.001211 19 O -0.009786 0.017391 -0.011887 0.000264 0.012817 0.000085 20 H 0.001355 -0.001437 0.000247 -0.000024 -0.000206 0.000026 21 H 0.001062 -0.002681 0.000497 -0.000018 -0.000349 -0.000012 22 O -0.075059 0.420480 0.002563 -0.000174 0.000207 -0.000082 23 H 0.012617 -0.032854 -0.000613 0.000031 -0.000032 -0.000008 7 8 9 10 11 12 1 C 0.310015 -0.004557 -0.038457 -0.042316 0.287985 -0.039024 2 C -0.048206 -0.023028 -0.004860 0.012478 0.001399 0.007255 3 C -0.050798 0.008473 -0.009189 -0.008558 -0.043413 -0.007865 4 H -0.010967 0.000049 0.000210 0.003214 -0.006628 0.003279 5 H -0.006886 -0.000113 0.004157 0.000372 0.006482 -0.000011 6 H 0.008480 -0.000373 -0.000079 0.000101 -0.008433 -0.000063 7 C 4.927043 0.400536 0.407581 0.417338 -0.048101 -0.008631 8 H 0.400536 0.553089 -0.019284 -0.019206 -0.008277 -0.000135 9 H 0.407581 -0.019284 0.552107 -0.017787 0.006717 -0.000002 10 H 0.417338 -0.019206 -0.017787 0.558225 -0.008712 0.002861 11 C -0.048101 -0.008277 0.006717 -0.008712 4.903956 0.412965 12 H -0.008631 -0.000135 -0.000002 0.002861 0.412965 0.553619 13 H 0.008767 -0.000063 -0.000347 0.000038 0.406406 -0.018656 14 H -0.007689 0.003855 -0.000177 -0.000078 0.409731 -0.017401 15 C 0.004968 -0.001097 0.001631 -0.000144 -0.007498 -0.000094 16 H -0.000148 -0.000010 -0.000106 -0.000021 0.001954 -0.000038 17 H -0.000546 -0.000002 -0.000003 0.000017 -0.000698 0.000037 18 H 0.000575 -0.000009 -0.000091 -0.000029 -0.000906 0.000060 19 O -0.012297 0.000071 0.017557 0.000308 -0.000366 -0.000000 20 H -0.000308 -0.000005 0.000024 0.000004 -0.000005 -0.000000 21 H -0.000664 0.000043 0.000424 0.000003 0.000024 -0.000001 22 O 0.003444 0.005508 -0.000176 0.000156 -0.004766 -0.000042 23 H -0.000817 -0.000178 -0.000210 0.000004 -0.000167 0.000054 13 14 15 16 17 18 1 C -0.018687 -0.029704 -0.048551 -0.009719 0.007974 0.009583 2 C -0.005707 -0.004741 0.331587 -0.018949 -0.024796 -0.038113 3 C -0.009585 0.008563 -0.003404 0.000847 0.000154 -0.006717 4 H -0.000027 -0.000074 0.000002 0.000156 0.000013 0.000046 5 H -0.000138 -0.000344 -0.003826 -0.000230 -0.000072 0.000271 6 H 0.003263 -0.000108 0.006318 -0.003237 0.000241 -0.001211 7 C 0.008767 -0.007689 0.004968 -0.000148 -0.000546 0.000575 8 H -0.000063 0.003855 -0.001097 -0.000010 -0.000002 -0.000009 9 H -0.000347 -0.000177 0.001631 -0.000106 -0.000003 -0.000091 10 H 0.000038 -0.000078 -0.000144 -0.000021 0.000017 -0.000029 11 C 0.406406 0.409731 -0.007498 0.001954 -0.000698 -0.000906 12 H -0.018656 -0.017401 -0.000094 -0.000038 0.000037 0.000060 13 H 0.535802 -0.015749 -0.003767 0.000121 -0.000058 0.000895 14 H -0.015749 0.525936 0.001923 -0.000039 0.000005 -0.000257 15 C -0.003767 0.001923 4.784186 0.388805 0.402496 0.405469 16 H 0.000121 -0.000039 0.388805 0.504831 -0.011260 -0.011962 17 H -0.000058 0.000005 0.402496 -0.011260 0.534483 -0.015791 18 H 0.000895 -0.000257 0.405469 -0.011962 -0.015791 0.514544 19 O -0.000004 -0.000004 -0.004125 0.009373 -0.000992 0.000965 20 H 0.000001 -0.000000 -0.000402 -0.000842 0.000038 -0.000045 21 H 0.000000 -0.000001 0.000931 -0.000623 -0.000010 -0.000048 22 O 0.000407 0.003008 -0.046730 0.000548 -0.006063 0.002633 23 H -0.000004 -0.000401 -0.011902 0.000540 0.006272 0.000589 19 20 21 22 23 1 C -0.009786 0.001355 0.001062 -0.075059 0.012617 2 C 0.017391 -0.001437 -0.002681 0.420480 -0.032854 3 C -0.011887 0.000247 0.000497 0.002563 -0.000613 4 H 0.000264 -0.000024 -0.000018 -0.000174 0.000031 5 H 0.012817 -0.000206 -0.000349 0.000207 -0.000032 6 H 0.000085 0.000026 -0.000012 -0.000082 -0.000008 7 C -0.012297 -0.000308 -0.000664 0.003444 -0.000817 8 H 0.000071 -0.000005 0.000043 0.005508 -0.000178 9 H 0.017557 0.000024 0.000424 -0.000176 -0.000210 10 H 0.000308 0.000004 0.000003 0.000156 0.000004 11 C -0.000366 -0.000005 0.000024 -0.004766 -0.000167 12 H -0.000000 -0.000000 -0.000001 -0.000042 0.000054 13 H -0.000004 0.000001 0.000000 0.000407 -0.000004 14 H -0.000004 -0.000000 -0.000001 0.003008 -0.000401 15 C -0.004125 -0.000402 0.000931 -0.046730 -0.011902 16 H 0.009373 -0.000842 -0.000623 0.000548 0.000540 17 H -0.000992 0.000038 -0.000010 -0.006063 0.006272 18 H 0.000965 -0.000045 -0.000048 0.002633 0.000589 19 O 7.783369 0.312303 0.313294 -0.007293 0.001114 20 H 0.312303 0.472012 -0.013635 0.000509 -0.000005 21 H 0.313294 -0.013635 0.465924 0.001425 -0.000252 22 O -0.007293 0.000509 0.001425 7.500128 0.322688 23 H 0.001114 -0.000005 -0.000252 0.322688 0.435583 Mulliken charges: 1 1 C 0.223819 2 C 0.304454 3 C -0.299548 4 H 0.103233 5 H 0.108697 6 H 0.103328 7 C -0.292691 8 H 0.104712 9 H 0.100360 10 H 0.101730 11 C -0.299647 12 H 0.111832 13 H 0.117092 14 H 0.123745 15 C -0.196774 16 H 0.150008 17 H 0.108563 18 H 0.139547 19 O -0.422156 20 H 0.230395 21 H 0.234667 22 O -0.123318 23 H 0.267952 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223819 2 C 0.304454 3 C 0.015709 7 C 0.014112 11 C 0.053022 15 C 0.201344 19 O 0.042906 22 O 0.144633 APT charges: 1 1 C 0.163000 2 C 0.072279 3 C -0.988080 4 H 0.427806 5 H 0.269690 6 H 0.325892 7 C -1.036530 8 H 0.369606 9 H 0.258405 10 H 0.428856 11 C -1.096416 12 H 0.428085 13 H 0.345178 14 H 0.382941 15 C -0.963822 16 H 0.306269 17 H 0.527665 18 H 0.358844 19 O -1.126101 20 H 0.585991 21 H 0.574344 22 O -0.345456 23 H 0.731555 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.163000 2 C 0.072279 3 C 0.035308 7 C 0.020337 11 C 0.059788 15 C 0.228956 19 O 0.034233 22 O 0.386098 Electronic spatial extent (au): = 1119.8415 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6493 Y= -4.1446 Z= -0.5369 Tot= 4.4929 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4302 YY= -35.0807 ZZ= -42.8722 XY= -0.0253 XZ= 1.6218 YZ= 2.8329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.0308 YY= 2.3803 ZZ= -5.4111 XY= -0.0253 XZ= 1.6218 YZ= 2.8329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -43.7190 YYY= -17.3793 ZZZ= 13.8418 XYY= 4.4067 XXY= 7.8795 XXZ= 2.6010 XZZ= -6.8552 YZZ= -7.5145 YYZ= -4.1898 XYZ= -3.3209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -376.6510 YYYY= -397.0471 ZZZZ= -327.3111 XXXY= -60.9208 XXXZ= 4.4652 YYYX= -48.5992 YYYZ= 38.9480 ZZZX= 1.3671 ZZZY= 17.4022 XXYY= -184.2067 XXZZ= -121.9050 YYZZ= -113.8905 XXYZ= 6.3167 YYXZ= 4.2245 ZZXY= -14.1470 N-N= 4.354212854349D+02 E-N=-1.763758351302D+03 KE= 3.861003500104D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 108.493 4.761 113.335 1.583 2.733 117.139 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15628 LenP2D= 32127. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000808 -0.000007584 -0.000003861 2 6 -0.000003217 0.000010189 0.000006582 3 6 -0.000003919 0.000002546 0.000010513 4 1 0.000009625 -0.000009309 0.000005635 5 1 0.000028881 -0.000004442 -0.000003837 6 1 0.000005993 0.000008763 -0.000015323 7 6 0.000000419 -0.000032574 0.000010559 8 1 0.000003448 -0.000006815 0.000001099 9 1 -0.000022434 -0.000023728 0.000008315 10 1 -0.000003706 0.000034128 0.000007086 11 6 0.000004285 -0.000016578 -0.000013345 12 1 0.000002197 -0.000003972 -0.000015989 13 1 -0.000009110 0.000012330 -0.000017483 14 1 -0.000019260 -0.000002645 0.000014117 15 6 -0.000024597 -0.000020099 0.000105168 16 1 0.000112978 -0.000042536 -0.000069243 17 1 -0.000000509 0.000073952 0.000044415 18 1 -0.000136420 -0.000027523 -0.000086942 19 8 -0.001041717 0.000763681 0.001645273 20 1 0.001194039 -0.000824956 -0.001506169 21 1 -0.000137205 0.000138461 -0.000130206 22 8 0.000025497 -0.000023254 -0.000003543 23 1 0.000015539 0.000001963 0.000007179 ------------------------------------------------------------------- Cartesian Forces: Max 0.001645273 RMS 0.000358735 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0022888948 Current lowest Hessian eigenvalue = 0.0003935042 Pt 70 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 1 CHANGE IN THE REACTION COORDINATE = 0.08873 NET REACTION COORDINATE UP TO THIS POINT = 6.94308 # OF POINTS ALONG THE PATH = 70 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of FORWARD path complete. Beginning calculation of the REVERSE path. Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062506 0.659929 -0.052401 2 6 0 0.353326 -0.715875 -0.182834 3 6 0 -0.055754 1.315301 1.271438 4 1 0 0.396095 2.304818 1.260512 5 1 0 -1.130326 1.443671 1.430636 6 1 0 0.338229 0.732662 2.095556 7 6 0 -0.239577 1.484888 -1.245902 8 1 0 0.008399 0.994266 -2.179659 9 1 0 -1.320903 1.645458 -1.219668 10 1 0 0.239791 2.459564 -1.178024 11 6 0 1.987014 -0.034369 -0.244461 12 1 0 2.316919 0.569006 0.592620 13 1 0 2.457335 -1.011655 -0.194291 14 1 0 2.167025 0.432150 -1.203708 15 6 0 0.254499 -1.688336 0.964663 16 1 0 -0.797640 -1.912711 1.131865 17 1 0 0.778603 -2.608827 0.710767 18 1 0 0.684047 -1.299690 1.881469 19 8 0 -2.663616 -0.437069 -0.012505 20 1 0 -3.524359 -0.018889 0.087488 21 1 0 -2.705522 -0.889853 -0.861062 22 8 0 0.071502 -1.247034 -1.412958 23 1 0 0.322406 -2.177404 -1.439541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412241 0.000000 3 C 1.481907 2.531389 0.000000 4 H 2.130888 3.348084 1.087856 0.000000 5 H 2.058276 3.077035 1.093859 1.760817 0.000000 6 H 2.166802 2.699916 1.083448 1.781102 1.761904 7 C 1.481978 2.514957 2.529734 2.712651 2.821168 8 H 2.154051 2.651579 3.466591 3.701706 3.812203 9 H 2.060971 3.074729 2.813399 3.087738 2.664798 10 H 2.130057 3.329671 2.719660 2.448435 3.116788 11 C 2.054913 1.771209 2.879663 3.204335 3.835148 12 H 2.346635 2.471426 2.578241 2.673703 3.653876 13 H 2.923958 2.124728 3.725413 4.167032 4.641155 14 H 2.409646 2.376899 3.441954 3.565874 4.339985 15 C 2.566248 1.507380 3.035161 4.006602 3.456058 16 H 2.959866 2.117917 3.315107 4.385100 3.386036 17 H 3.432198 2.136036 4.050837 4.959077 4.537065 18 H 2.822459 2.170613 2.785251 3.668922 3.319824 19 O 2.938832 3.034581 3.394149 4.301202 2.823262 20 H 3.653213 3.949089 3.900387 4.705906 3.110389 21 H 3.273796 3.137964 4.053583 4.932244 3.630214 22 O 2.342585 1.369219 3.713184 4.457405 4.095157 23 H 3.168937 1.927780 4.437499 5.233167 4.843607 6 7 8 9 10 6 H 0.000000 7 C 3.473477 0.000000 8 H 4.295892 1.083561 0.000000 9 H 3.817934 1.093497 1.764278 0.000000 10 H 3.702459 1.088298 1.789948 1.760758 0.000000 11 C 2.963530 2.875541 2.952625 3.836034 3.184969 12 H 2.490144 3.279432 3.632581 4.204388 3.320218 13 H 3.574444 3.822558 3.736668 4.731461 4.234925 14 H 3.784170 2.627123 2.434773 3.692968 2.797373 15 C 2.673417 3.898726 4.140493 4.285717 4.668661 16 H 3.035934 4.184363 4.479554 4.296984 5.052587 17 H 3.643778 4.650135 4.682954 5.121859 5.435663 18 H 2.072650 4.288054 4.712908 4.723428 4.867222 19 O 3.850098 3.330338 3.726250 2.756273 4.263647 20 H 4.417776 3.850853 4.318197 3.055148 4.681140 21 H 4.542969 3.445052 3.557242 2.910940 4.471457 22 O 4.037326 2.754647 2.369650 3.216001 3.717847 23 H 4.578825 3.710217 3.271982 4.166903 4.645071 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.085728 1.771280 0.000000 14 H 1.081757 1.807758 1.785434 0.000000 15 C 2.683131 3.080193 2.579449 3.585534 0.000000 16 H 3.629977 4.018729 3.628423 4.443255 1.088713 17 H 3.000092 3.532563 2.487615 3.852334 1.089244 18 H 2.796129 2.796324 2.745231 3.836249 1.084477 19 O 4.673791 5.117039 5.156290 5.050703 3.322035 20 H 5.521382 5.892479 6.070061 5.853416 4.223299 21 H 4.809568 5.428294 5.207160 5.060318 3.568273 22 O 2.550514 3.515998 2.689377 2.693448 2.425142 23 H 2.965086 3.956075 2.732680 3.204374 2.454383 16 17 18 19 20 16 H 0.000000 17 H 1.773822 0.000000 18 H 1.770056 1.758784 0.000000 19 O 2.639880 4.133827 3.941840 0.000000 20 H 3.480270 5.060804 4.750737 0.962160 0.000000 21 H 2.942450 4.191020 4.379341 0.962715 1.526048 22 O 2.770317 2.620053 3.351303 3.177764 4.085327 23 H 2.817214 2.240104 3.454023 3.739188 4.667827 21 22 23 21 H 0.000000 22 O 2.853775 0.000000 23 H 3.340774 0.963975 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9268951 1.6313055 1.4022125 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3057063716 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.2715565711 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15651 LenP2D= 32154. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.46D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.015837 0.081033 0.043422 Rot= 0.999931 0.006099 -0.009448 0.003528 Ang= 1.35 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7357068. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1553. Iteration 1 A*A^-1 deviation from orthogonality is 2.14D-15 for 1437 732. Iteration 1 A^-1*A deviation from unit magnitude is 4.55D-15 for 1553. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1341 824. Error on total polarization charges = 0.00873 SCF Done: E(RB3LYP) = -388.112494927 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26933237D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18862 -19.14314 -10.31338 -10.29735 -10.23674 Alpha occ. eigenvalues -- -10.20583 -10.20174 -10.20038 -1.10371 -1.02827 Alpha occ. eigenvalues -- -0.89988 -0.79580 -0.75349 -0.73660 -0.69337 Alpha occ. eigenvalues -- -0.60038 -0.54859 -0.53821 -0.52822 -0.50434 Alpha occ. eigenvalues -- -0.48978 -0.47367 -0.45131 -0.43718 -0.42641 Alpha occ. eigenvalues -- -0.42384 -0.41949 -0.41807 -0.40755 -0.40354 Alpha occ. eigenvalues -- -0.37778 -0.33485 -0.32722 Alpha virt. eigenvalues -- -0.09435 -0.00128 0.02547 0.03047 0.04396 Alpha virt. eigenvalues -- 0.06041 0.06519 0.07279 0.08257 0.09032 Alpha virt. eigenvalues -- 0.09946 0.10767 0.11818 0.11996 0.12470 Alpha virt. eigenvalues -- 0.13429 0.13729 0.14323 0.16026 0.17362 Alpha virt. eigenvalues -- 0.18557 0.19447 0.19947 0.20557 0.22319 Alpha virt. eigenvalues -- 0.23217 0.24216 0.26507 0.28291 0.29577 Alpha virt. eigenvalues -- 0.29815 0.30993 0.31641 0.32594 0.35168 Alpha virt. eigenvalues -- 0.36014 0.37757 0.38179 0.39384 0.39741 Alpha virt. eigenvalues -- 0.40138 0.41010 0.41277 0.42684 0.42920 Alpha virt. eigenvalues -- 0.43220 0.44161 0.44788 0.45106 0.45656 Alpha virt. eigenvalues -- 0.46141 0.46771 0.47127 0.48069 0.48850 Alpha virt. eigenvalues -- 0.50243 0.51066 0.52172 0.53367 0.54720 Alpha virt. eigenvalues -- 0.55821 0.57532 0.59432 0.59788 0.61097 Alpha virt. eigenvalues -- 0.63002 0.65159 0.66349 0.68327 0.70117 Alpha virt. eigenvalues -- 0.71365 0.72336 0.74000 0.75575 0.77717 Alpha virt. eigenvalues -- 0.79116 0.79430 0.80521 0.82721 0.84806 Alpha virt. eigenvalues -- 0.85160 0.87314 0.87918 0.89975 0.90927 Alpha virt. eigenvalues -- 0.91992 0.93403 0.95117 0.95754 0.97180 Alpha virt. eigenvalues -- 0.98330 1.00591 1.01213 1.01790 1.02360 Alpha virt. eigenvalues -- 1.03969 1.04605 1.06098 1.07192 1.08792 Alpha virt. eigenvalues -- 1.10480 1.10914 1.12616 1.13876 1.15676 Alpha virt. eigenvalues -- 1.16112 1.18870 1.19748 1.19969 1.20849 Alpha virt. eigenvalues -- 1.22704 1.24001 1.24875 1.26162 1.26853 Alpha virt. eigenvalues -- 1.28308 1.29972 1.31305 1.33497 1.33868 Alpha virt. eigenvalues -- 1.35819 1.37341 1.38739 1.39792 1.40930 Alpha virt. eigenvalues -- 1.41143 1.42508 1.44042 1.45400 1.45547 Alpha virt. eigenvalues -- 1.46922 1.47792 1.49005 1.49605 1.51274 Alpha virt. eigenvalues -- 1.51541 1.51799 1.53064 1.53882 1.55151 Alpha virt. eigenvalues -- 1.56792 1.58079 1.59853 1.60156 1.61481 Alpha virt. eigenvalues -- 1.64613 1.69738 1.71934 1.73289 1.74615 Alpha virt. eigenvalues -- 1.75927 1.79965 1.81809 1.83939 1.87139 Alpha virt. eigenvalues -- 1.88791 1.91280 1.93301 1.94560 1.96414 Alpha virt. eigenvalues -- 1.97893 1.99151 2.02234 2.05198 2.06565 Alpha virt. eigenvalues -- 2.08963 2.13558 2.15080 2.19248 2.20945 Alpha virt. eigenvalues -- 2.23562 2.27301 2.28736 2.32714 2.35662 Alpha virt. eigenvalues -- 2.37641 2.41161 2.42411 2.44137 2.45054 Alpha virt. eigenvalues -- 2.49791 2.50889 2.51886 2.54536 2.56947 Alpha virt. eigenvalues -- 2.57824 2.59236 2.59923 2.61303 2.63523 Alpha virt. eigenvalues -- 2.66567 2.68158 2.69826 2.71733 2.73025 Alpha virt. eigenvalues -- 2.75277 2.75423 2.76753 2.77494 2.80633 Alpha virt. eigenvalues -- 2.81072 2.82848 2.83983 2.85139 2.87670 Alpha virt. eigenvalues -- 2.90090 2.91886 2.93181 2.93711 2.94780 Alpha virt. eigenvalues -- 2.95820 2.96403 2.98731 2.99729 3.00432 Alpha virt. eigenvalues -- 3.01756 3.02809 3.02975 3.04847 3.05836 Alpha virt. eigenvalues -- 3.07136 3.08938 3.09408 3.10623 3.12109 Alpha virt. eigenvalues -- 3.12714 3.15010 3.15834 3.16485 3.18350 Alpha virt. eigenvalues -- 3.20979 3.22450 3.24059 3.24917 3.26213 Alpha virt. eigenvalues -- 3.28534 3.29024 3.30160 3.30878 3.31512 Alpha virt. eigenvalues -- 3.33556 3.33887 3.34032 3.35437 3.36205 Alpha virt. eigenvalues -- 3.38291 3.38747 3.40001 3.41820 3.42786 Alpha virt. eigenvalues -- 3.43666 3.44536 3.45242 3.47887 3.49277 Alpha virt. eigenvalues -- 3.49520 3.50455 3.51605 3.52291 3.56165 Alpha virt. eigenvalues -- 3.56687 3.58240 3.59121 3.59999 3.61383 Alpha virt. eigenvalues -- 3.61836 3.63132 3.65567 3.66854 3.67761 Alpha virt. eigenvalues -- 3.68892 3.69544 3.71816 3.72340 3.73848 Alpha virt. eigenvalues -- 3.74913 3.77932 3.82044 3.83180 3.84258 Alpha virt. eigenvalues -- 3.86030 3.87587 3.88812 3.89394 3.90159 Alpha virt. eigenvalues -- 3.92885 3.93709 3.94467 3.95708 3.96189 Alpha virt. eigenvalues -- 3.98136 3.99460 4.00518 4.00853 4.01310 Alpha virt. eigenvalues -- 4.02904 4.04046 4.04515 4.06437 4.06935 Alpha virt. eigenvalues -- 4.08337 4.09543 4.09880 4.10217 4.10710 Alpha virt. eigenvalues -- 4.11931 4.13658 4.14388 4.15863 4.16920 Alpha virt. eigenvalues -- 4.17108 4.17996 4.18663 4.20044 4.21672 Alpha virt. eigenvalues -- 4.22673 4.24879 4.25422 4.28792 4.30006 Alpha virt. eigenvalues -- 4.31818 4.33875 4.35772 4.38129 4.39878 Alpha virt. eigenvalues -- 4.42603 4.43564 4.45534 4.47913 4.48198 Alpha virt. eigenvalues -- 4.49026 4.52122 4.53080 4.55873 4.60261 Alpha virt. eigenvalues -- 4.60902 4.63159 4.64187 4.65317 4.65970 Alpha virt. eigenvalues -- 4.66477 4.70412 4.71352 4.71637 4.74093 Alpha virt. eigenvalues -- 4.74568 4.77500 4.79908 4.83789 4.84923 Alpha virt. eigenvalues -- 4.86928 4.90690 4.98616 5.01473 5.05088 Alpha virt. eigenvalues -- 5.06829 5.09015 5.09469 5.11750 5.13400 Alpha virt. eigenvalues -- 5.16377 5.18729 5.19726 5.22074 5.23399 Alpha virt. eigenvalues -- 5.24081 5.25798 5.27311 5.28564 5.30171 Alpha virt. eigenvalues -- 5.30421 5.31856 5.32960 5.34607 5.35788 Alpha virt. eigenvalues -- 5.37867 5.38185 5.40063 5.41099 5.42917 Alpha virt. eigenvalues -- 5.44491 5.47931 5.53279 5.54605 5.57764 Alpha virt. eigenvalues -- 5.58228 5.59442 5.62327 5.63700 5.65118 Alpha virt. eigenvalues -- 5.67909 5.68710 5.69535 5.73150 5.75161 Alpha virt. eigenvalues -- 5.88460 5.91166 6.11637 6.12388 6.40009 Alpha virt. eigenvalues -- 6.43497 6.46906 6.53554 6.55913 6.60422 Alpha virt. eigenvalues -- 6.64979 6.72177 6.75460 6.76262 6.86389 Alpha virt. eigenvalues -- 6.91490 7.05807 7.37355 7.39682 7.40584 Alpha virt. eigenvalues -- 7.48683 7.67131 22.81562 23.02268 23.57967 Alpha virt. eigenvalues -- 23.64456 23.75089 23.87000 43.73126 44.28310 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.404779 0.176215 0.307963 -0.024185 -0.044787 -0.033533 2 C 0.176215 4.865143 -0.046757 0.002617 0.003896 0.002330 3 C 0.307963 -0.046757 4.833148 0.413277 0.396127 0.421502 4 H -0.024185 0.002617 0.413277 0.526828 -0.015956 -0.020457 5 H -0.044787 0.003896 0.396127 -0.015956 0.522930 -0.013967 6 H -0.033533 0.002330 0.421502 -0.020457 -0.013967 0.537528 7 C 0.268487 -0.031792 -0.047006 -0.010299 -0.003250 0.006132 8 H -0.012991 -0.016278 0.005975 0.000042 -0.000115 -0.000257 9 H -0.056087 0.009677 -0.005130 0.000246 -0.000133 0.000060 10 H -0.031660 0.006413 -0.010052 0.003258 0.000503 0.000084 11 C 0.029882 0.213960 -0.014728 -0.005844 0.004383 -0.003973 12 H 0.008289 -0.025316 -0.011342 0.000824 0.000147 -0.000380 13 H 0.005273 -0.023421 0.001166 0.000226 -0.000159 0.000141 14 H -0.008223 -0.015231 0.002374 0.000282 -0.000152 0.000026 15 C -0.077488 0.331207 -0.012287 0.000251 0.000694 -0.005761 16 H -0.001413 -0.048421 0.000956 -0.000041 0.000500 -0.000424 17 H 0.016729 -0.029286 0.000466 0.000039 -0.000087 0.000270 18 H -0.007642 -0.023188 -0.004529 0.000097 0.000344 -0.000306 19 O -0.026771 0.031129 -0.010696 0.000302 0.010552 -0.000125 20 H 0.001257 -0.002764 0.000207 -0.000022 -0.000882 0.000012 21 H -0.003014 -0.003682 0.001145 -0.000055 -0.000515 -0.000004 22 O -0.096558 0.333108 -0.000128 -0.000116 0.000144 0.000033 23 H 0.015055 -0.037268 -0.000202 0.000023 -0.000007 -0.000022 7 8 9 10 11 12 1 C 0.268487 -0.012991 -0.056087 -0.031660 0.029882 0.008289 2 C -0.031792 -0.016278 0.009677 0.006413 0.213960 -0.025316 3 C -0.047006 0.005975 -0.005130 -0.010052 -0.014728 -0.011342 4 H -0.010299 0.000042 0.000246 0.003258 -0.005844 0.000824 5 H -0.003250 -0.000115 -0.000133 0.000503 0.004383 0.000147 6 H 0.006132 -0.000257 0.000060 0.000084 -0.003973 -0.000380 7 C 4.845857 0.410439 0.400080 0.411759 -0.000751 0.000761 8 H 0.410439 0.528131 -0.016174 -0.019730 -0.005353 0.000305 9 H 0.400080 -0.016174 0.527261 -0.012973 0.003017 -0.000130 10 H 0.411759 -0.019730 -0.012973 0.527375 -0.004929 0.000410 11 C -0.000751 -0.005353 0.003017 -0.004929 4.976414 0.393078 12 H 0.000761 0.000305 -0.000130 0.000410 0.393078 0.494871 13 H 0.000159 0.000102 -0.000104 0.000242 0.379361 -0.012790 14 H -0.007311 0.000973 0.000183 -0.000285 0.406072 -0.006583 15 C 0.006382 0.000474 0.001012 -0.000217 -0.007454 -0.003264 16 H 0.000357 0.000007 -0.000157 -0.000068 0.005604 -0.000278 17 H -0.000786 -0.000005 -0.000013 0.000025 -0.009516 0.000943 18 H 0.000151 -0.000078 -0.000045 -0.000052 -0.000427 -0.001251 19 O -0.004934 -0.001266 0.017894 0.000910 0.000368 -0.000036 20 H -0.000105 0.000015 0.000336 0.000002 -0.000042 0.000001 21 H 0.000184 0.000054 -0.000048 -0.000030 0.000152 -0.000011 22 O 0.000050 0.010978 0.000220 0.000663 -0.033281 0.003282 23 H -0.001054 -0.000535 -0.000004 0.000005 -0.001896 0.000157 13 14 15 16 17 18 1 C 0.005273 -0.008223 -0.077488 -0.001413 0.016729 -0.007642 2 C -0.023421 -0.015231 0.331207 -0.048421 -0.029286 -0.023188 3 C 0.001166 0.002374 -0.012287 0.000956 0.000466 -0.004529 4 H 0.000226 0.000282 0.000251 -0.000041 0.000039 0.000097 5 H -0.000159 -0.000152 0.000694 0.000500 -0.000087 0.000344 6 H 0.000141 0.000026 -0.005761 -0.000424 0.000270 -0.000306 7 C 0.000159 -0.007311 0.006382 0.000357 -0.000786 0.000151 8 H 0.000102 0.000973 0.000474 0.000007 -0.000005 -0.000078 9 H -0.000104 0.000183 0.001012 -0.000157 -0.000013 -0.000045 10 H 0.000242 -0.000285 -0.000217 -0.000068 0.000025 -0.000052 11 C 0.379361 0.406072 -0.007454 0.005604 -0.009516 -0.000427 12 H -0.012790 -0.006583 -0.003264 -0.000278 0.000943 -0.001251 13 H 0.506037 -0.013720 -0.011174 0.000162 0.001694 -0.000727 14 H -0.013720 0.473826 0.003252 -0.000183 0.000155 -0.000046 15 C -0.011174 0.003252 4.876408 0.403031 0.396357 0.400407 16 H 0.000162 -0.000183 0.403031 0.529248 -0.018382 -0.013615 17 H 0.001694 0.000155 0.396357 -0.018382 0.555621 -0.020304 18 H -0.000727 -0.000046 0.400407 -0.013615 -0.020304 0.562429 19 O -0.000010 -0.000030 -0.020125 0.021802 0.000435 0.000178 20 H 0.000002 0.000001 0.001413 -0.001019 -0.000017 -0.000015 21 H 0.000000 -0.000006 0.001994 -0.001484 -0.000157 0.000031 22 O -0.001126 0.003923 -0.033277 0.000098 -0.004458 0.004797 23 H 0.001662 -0.000247 -0.010661 -0.000533 0.004759 0.000692 19 20 21 22 23 1 C -0.026771 0.001257 -0.003014 -0.096558 0.015055 2 C 0.031129 -0.002764 -0.003682 0.333108 -0.037268 3 C -0.010696 0.000207 0.001145 -0.000128 -0.000202 4 H 0.000302 -0.000022 -0.000055 -0.000116 0.000023 5 H 0.010552 -0.000882 -0.000515 0.000144 -0.000007 6 H -0.000125 0.000012 -0.000004 0.000033 -0.000022 7 C -0.004934 -0.000105 0.000184 0.000050 -0.001054 8 H -0.001266 0.000015 0.000054 0.010978 -0.000535 9 H 0.017894 0.000336 -0.000048 0.000220 -0.000004 10 H 0.000910 0.000002 -0.000030 0.000663 0.000005 11 C 0.000368 -0.000042 0.000152 -0.033281 -0.001896 12 H -0.000036 0.000001 -0.000011 0.003282 0.000157 13 H -0.000010 0.000002 0.000000 -0.001126 0.001662 14 H -0.000030 0.000001 -0.000006 0.003923 -0.000247 15 C -0.020125 0.001413 0.001994 -0.033277 -0.010661 16 H 0.021802 -0.001019 -0.001484 0.000098 -0.000533 17 H 0.000435 -0.000017 -0.000157 -0.004458 0.004759 18 H 0.000178 -0.000015 0.000031 0.004797 0.000692 19 O 7.780369 0.307746 0.306190 -0.003754 -0.000036 20 H 0.307746 0.494049 -0.012102 0.000109 0.000016 21 H 0.306190 -0.012102 0.474510 0.006933 -0.000193 22 O -0.003754 0.000109 0.006933 7.801617 0.331445 23 H -0.000036 0.000016 -0.000193 0.331445 0.467188 Mulliken charges: 1 1 C 0.190424 2 C 0.327709 3 C -0.221449 4 H 0.128662 5 H 0.139790 6 H 0.111093 7 C -0.243512 8 H 0.115289 9 H 0.131009 10 H 0.128344 11 C -0.324099 12 H 0.158314 13 H 0.167003 14 H 0.160951 15 C -0.241173 16 H 0.124255 17 H 0.105517 18 H 0.103100 19 O -0.410092 20 H 0.211801 21 H 0.230107 22 O -0.324700 23 H 0.231657 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190424 2 C 0.327709 3 C 0.158096 7 C 0.131129 11 C 0.162169 15 C 0.091698 19 O 0.031817 22 O -0.093043 Electronic spatial extent (au): = 1108.2195 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7213 Y= -0.3101 Z= -0.4753 Tot= 0.9177 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7437 YY= -35.4061 ZZ= -44.5309 XY= -2.9292 XZ= 2.4318 YZ= 2.4567 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4832 YY= 1.8208 ZZ= -7.3040 XY= -2.9292 XZ= 2.4318 YZ= 2.4567 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.1628 YYY= -4.1367 ZZZ= 14.2534 XYY= 6.8348 XXY= 3.7909 XXZ= -4.9370 XZZ= 1.2406 YZZ= 3.0125 YYZ= -4.2388 XYZ= -2.5614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.0143 YYYY= -403.7148 ZZZZ= -327.9471 XXXY= -7.9079 XXXZ= 17.6587 YYYX= -6.2067 YYYZ= 28.8783 ZZZX= 3.1038 ZZZY= 9.2243 XXYY= -161.7926 XXZZ= -136.5357 YYZZ= -116.0272 XXYZ= 14.9999 YYXZ= 0.3604 ZZXY= 1.9772 N-N= 4.352715565711D+02 E-N=-1.763724821056D+03 KE= 3.860574772501D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.210 -10.154 123.146 -0.673 4.671 109.087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15651 LenP2D= 32154. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623666 0.000293865 0.000093660 2 6 0.001097637 0.000380497 -0.000000136 3 6 -0.000347059 0.000148391 0.000000924 4 1 -0.000229595 0.000140995 -0.000043725 5 1 -0.000204691 0.000262058 0.000278380 6 1 -0.000149175 -0.000010555 -0.000145617 7 6 -0.000379940 0.000043545 0.000062356 8 1 -0.000150029 -0.000110858 0.000172563 9 1 -0.000344604 0.000285061 -0.000234339 10 1 -0.000220896 0.000107905 0.000126982 11 6 -0.000196448 -0.001141724 -0.000061459 12 1 -0.000388638 -0.000774228 -0.000168891 13 1 0.001020603 -0.000509633 -0.000169966 14 1 -0.000115489 -0.000597932 0.000170563 15 6 0.000175410 0.000341257 -0.000057819 16 1 0.000072387 0.000329829 -0.000255180 17 1 0.000131942 0.000171901 -0.000026373 18 1 0.000104927 -0.000016142 0.000214199 19 8 0.000119550 0.000033312 -0.000166179 20 1 0.000126157 0.000056450 0.000015489 21 1 0.000069678 0.000048848 0.000134866 22 8 0.000166310 0.000278905 0.000037078 23 1 0.000265630 0.000238253 0.000022625 ------------------------------------------------------------------- Cartesian Forces: Max 0.001141724 RMS 0.000328381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 71 Step number 1 out of a maximum of 40 Point Number: 1 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.10000 NET REACTION COORDINATE UP TO THIS POINT = 0.10000 # OF POINTS ALONG THE PATH = 71 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044365 0.665608 -0.050260 2 6 0 0.374847 -0.706609 -0.182281 3 6 0 -0.060174 1.318402 1.272013 4 1 0 0.391890 2.307739 1.259966 5 1 0 -1.134378 1.447987 1.435070 6 1 0 0.335455 0.732614 2.093075 7 6 0 -0.245225 1.486774 -1.245197 8 1 0 0.005437 0.992591 -2.176402 9 1 0 -1.326516 1.650030 -1.223327 10 1 0 0.235230 2.461052 -1.176000 11 6 0 1.986087 -0.055903 -0.245924 12 1 0 2.309180 0.554783 0.590019 13 1 0 2.476287 -1.022959 -0.197318 14 1 0 2.164342 0.421172 -1.201252 15 6 0 0.257871 -1.683288 0.964643 16 1 0 -0.795384 -1.906175 1.126852 17 1 0 0.780594 -2.604891 0.710628 18 1 0 0.685704 -1.300311 1.884817 19 8 0 -2.661233 -0.435143 -0.013265 20 1 0 -3.522433 -0.017987 0.087623 21 1 0 -2.703943 -0.890083 -0.860534 22 8 0 0.074510 -1.242875 -1.413715 23 1 0 0.327487 -2.172526 -1.439232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.417613 0.000000 3 C 1.478335 2.530787 0.000000 4 H 2.129333 3.341655 1.087794 0.000000 5 H 2.051281 3.088020 1.094209 1.760491 0.000000 6 H 2.164049 2.692612 1.083427 1.782772 1.762141 7 C 1.478530 2.514996 2.529612 2.712147 2.824169 8 H 2.151491 2.645801 3.464393 3.699674 3.814353 9 H 2.055356 3.087419 2.817857 3.090670 2.672978 10 H 2.127754 3.322807 2.717660 2.445808 3.117661 11 C 2.080661 1.738840 2.894829 3.224279 3.850289 12 H 2.356188 2.434995 2.581098 2.682850 3.656503 13 H 2.964309 2.125171 3.751604 4.190696 4.669814 14 H 2.424630 2.347868 3.445364 3.571878 4.345813 15 C 2.567669 1.510966 3.034101 4.004182 3.458980 16 H 2.950396 2.126553 3.310513 4.380001 3.385308 17 H 3.437608 2.136678 4.051453 4.958508 4.540678 18 H 2.832080 2.173019 2.790971 3.673526 3.326877 19 O 2.921178 3.052874 3.390039 4.297217 2.824029 20 H 3.634331 3.966842 3.895632 4.701629 3.109260 21 H 3.260355 3.157948 4.051502 4.930189 3.633167 22 O 2.345683 1.376304 3.713679 4.456025 4.100942 23 H 3.172444 1.931600 4.437083 5.230926 4.848378 6 7 8 9 10 6 H 0.000000 7 C 3.471312 0.000000 8 H 4.290097 1.083601 0.000000 9 H 3.821298 1.093765 1.764844 0.000000 10 H 3.699242 1.088505 1.791644 1.760411 0.000000 11 C 2.969387 2.890874 2.957881 3.852124 3.203998 12 H 2.487245 3.280488 3.626567 4.207858 3.324748 13 H 3.593201 3.847523 3.752907 4.760133 4.256581 14 H 3.780795 2.635042 2.436864 3.700900 2.807707 15 C 2.667575 3.896895 4.134031 4.290513 4.664591 16 H 3.029123 4.176290 4.467174 4.295583 5.043606 17 H 3.639814 4.649654 4.677359 5.126836 5.433283 18 H 2.073362 4.293188 4.713137 4.734353 4.870254 19 O 3.844537 3.323931 3.718698 2.755661 4.257863 20 H 4.412317 3.844582 4.311953 3.053346 4.675726 21 H 4.538160 3.441324 3.552001 2.912233 4.468598 22 O 4.033389 2.753473 2.363000 3.219941 3.715026 23 H 4.573520 3.708925 3.265746 4.170644 4.641965 11 12 13 14 15 11 C 0.000000 12 H 1.084493 0.000000 13 H 1.085290 1.771184 0.000000 14 H 1.082602 1.802076 1.786255 0.000000 15 C 2.664692 3.058949 2.589894 3.571341 0.000000 16 H 3.611731 3.997852 3.638314 4.426803 1.088732 17 H 2.977507 3.512073 2.490431 3.837590 1.089549 18 H 2.789195 2.784520 2.760145 3.830626 1.084635 19 O 4.668569 5.103813 5.174313 5.042892 3.321948 20 H 5.518739 5.881171 6.088990 5.847518 4.222924 21 H 4.803123 5.415084 5.224202 5.053283 3.568303 22 O 2.535107 3.498610 2.701206 2.679848 2.425731 23 H 2.941943 3.934866 2.735177 3.187151 2.454142 16 17 18 19 20 16 H 0.000000 17 H 1.773459 0.000000 18 H 1.770650 1.757741 0.000000 19 O 2.635373 4.132554 3.943757 0.000000 20 H 3.475923 5.059274 4.752123 0.962217 0.000000 21 H 2.936791 4.189405 4.381204 0.962632 1.526263 22 O 2.766074 2.620396 3.355171 3.177733 4.085629 23 H 2.813640 2.239228 3.455196 3.739563 4.668533 21 22 23 21 H 0.000000 22 O 2.854869 0.000000 23 H 3.342023 0.963794 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9290192 1.6308858 1.4030537 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.3545985360 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.3203490932 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32159. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 3.73D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000402 0.001717 0.000080 Rot= 1.000000 -0.000023 0.000054 -0.000111 Ang= -0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1564. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1353 431. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1564. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 1509 759. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -388.112859885 A.U. after 9 cycles NFock= 9 Conv=0.96D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25814675D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18467 -19.14360 -10.31005 -10.30174 -10.23388 Alpha occ. eigenvalues -- -10.20756 -10.20343 -10.19923 -1.09866 -1.02866 Alpha occ. eigenvalues -- -0.90063 -0.79697 -0.75448 -0.73670 -0.69177 Alpha occ. eigenvalues -- -0.59786 -0.54884 -0.53740 -0.52921 -0.50445 Alpha occ. eigenvalues -- -0.48863 -0.47180 -0.45271 -0.43684 -0.42764 Alpha occ. eigenvalues -- -0.42520 -0.42028 -0.41713 -0.40781 -0.40264 Alpha occ. eigenvalues -- -0.37648 -0.33526 -0.32655 Alpha virt. eigenvalues -- -0.10304 -0.00082 0.02796 0.03689 0.04637 Alpha virt. eigenvalues -- 0.06038 0.06520 0.07259 0.08252 0.09072 Alpha virt. eigenvalues -- 0.09992 0.10768 0.11816 0.12012 0.12465 Alpha virt. eigenvalues -- 0.13330 0.13727 0.14313 0.15962 0.17347 Alpha virt. eigenvalues -- 0.18663 0.19392 0.19808 0.20605 0.22401 Alpha virt. eigenvalues -- 0.23284 0.24144 0.26627 0.28470 0.29448 Alpha virt. eigenvalues -- 0.29919 0.30886 0.31698 0.32774 0.35173 Alpha virt. eigenvalues -- 0.35823 0.37800 0.38148 0.39375 0.39586 Alpha virt. eigenvalues -- 0.40118 0.41004 0.41212 0.42644 0.42868 Alpha virt. eigenvalues -- 0.43206 0.44140 0.44865 0.45034 0.45663 Alpha virt. eigenvalues -- 0.46185 0.46672 0.47189 0.48091 0.48786 Alpha virt. eigenvalues -- 0.50225 0.50734 0.52163 0.53455 0.54475 Alpha virt. eigenvalues -- 0.55790 0.57538 0.59440 0.59907 0.61162 Alpha virt. eigenvalues -- 0.62611 0.64736 0.66532 0.68556 0.70049 Alpha virt. eigenvalues -- 0.71349 0.72194 0.74186 0.75694 0.77644 Alpha virt. eigenvalues -- 0.79140 0.79626 0.80535 0.82765 0.84876 Alpha virt. eigenvalues -- 0.85373 0.87389 0.88128 0.89953 0.91092 Alpha virt. eigenvalues -- 0.92011 0.93495 0.95188 0.95862 0.97593 Alpha virt. eigenvalues -- 0.98286 1.00362 1.01220 1.01820 1.02190 Alpha virt. eigenvalues -- 1.04017 1.04124 1.05934 1.07265 1.08645 Alpha virt. eigenvalues -- 1.10377 1.10890 1.12090 1.13614 1.15692 Alpha virt. eigenvalues -- 1.16104 1.18729 1.19847 1.19985 1.20726 Alpha virt. eigenvalues -- 1.22599 1.24096 1.24838 1.26081 1.26776 Alpha virt. eigenvalues -- 1.28333 1.30030 1.31291 1.33667 1.33788 Alpha virt. eigenvalues -- 1.35870 1.36619 1.38860 1.40019 1.40990 Alpha virt. eigenvalues -- 1.41312 1.42687 1.43992 1.45322 1.45369 Alpha virt. eigenvalues -- 1.46590 1.47697 1.48710 1.49387 1.50973 Alpha virt. eigenvalues -- 1.51416 1.51876 1.53063 1.54250 1.55068 Alpha virt. eigenvalues -- 1.56887 1.58363 1.59783 1.59922 1.61835 Alpha virt. eigenvalues -- 1.64538 1.70427 1.72114 1.73902 1.74706 Alpha virt. eigenvalues -- 1.76799 1.80142 1.82211 1.84093 1.87047 Alpha virt. eigenvalues -- 1.88810 1.91299 1.93347 1.94682 1.96360 Alpha virt. eigenvalues -- 1.98066 1.99311 2.02632 2.05091 2.06271 Alpha virt. eigenvalues -- 2.09265 2.13373 2.15407 2.19080 2.20714 Alpha virt. eigenvalues -- 2.23240 2.27224 2.29098 2.32912 2.34830 Alpha virt. eigenvalues -- 2.37704 2.40814 2.43211 2.44019 2.44781 Alpha virt. eigenvalues -- 2.49583 2.50461 2.51852 2.54174 2.57030 Alpha virt. eigenvalues -- 2.57963 2.59004 2.59807 2.61246 2.63797 Alpha virt. eigenvalues -- 2.66297 2.68601 2.69603 2.71407 2.73246 Alpha virt. eigenvalues -- 2.74992 2.75115 2.76524 2.77428 2.80599 Alpha virt. eigenvalues -- 2.81327 2.82986 2.83537 2.84995 2.87711 Alpha virt. eigenvalues -- 2.90016 2.91971 2.93344 2.93661 2.94869 Alpha virt. eigenvalues -- 2.95936 2.96610 2.98804 2.99813 3.00339 Alpha virt. eigenvalues -- 3.01596 3.02736 3.03213 3.04870 3.06374 Alpha virt. eigenvalues -- 3.07049 3.08605 3.10005 3.10831 3.12092 Alpha virt. eigenvalues -- 3.12955 3.14634 3.15518 3.16166 3.18057 Alpha virt. eigenvalues -- 3.20729 3.22148 3.23988 3.24455 3.26620 Alpha virt. eigenvalues -- 3.28647 3.28870 3.30288 3.30637 3.31451 Alpha virt. eigenvalues -- 3.33279 3.33872 3.34090 3.35417 3.35990 Alpha virt. eigenvalues -- 3.38159 3.38598 3.40130 3.41820 3.42552 Alpha virt. eigenvalues -- 3.43562 3.44443 3.45588 3.48169 3.49256 Alpha virt. eigenvalues -- 3.49596 3.50573 3.51592 3.52094 3.56073 Alpha virt. eigenvalues -- 3.56300 3.58416 3.59252 3.59743 3.61437 Alpha virt. eigenvalues -- 3.62464 3.63255 3.65272 3.66863 3.67835 Alpha virt. eigenvalues -- 3.68894 3.69588 3.71271 3.71929 3.73917 Alpha virt. eigenvalues -- 3.75017 3.78306 3.81861 3.83257 3.84605 Alpha virt. eigenvalues -- 3.86011 3.87867 3.88907 3.89353 3.90331 Alpha virt. eigenvalues -- 3.92975 3.93604 3.94671 3.95599 3.96184 Alpha virt. eigenvalues -- 3.98328 3.99522 4.00577 4.01117 4.01243 Alpha virt. eigenvalues -- 4.03195 4.04190 4.04911 4.06545 4.07054 Alpha virt. eigenvalues -- 4.08142 4.09562 4.10003 4.10376 4.11017 Alpha virt. eigenvalues -- 4.12297 4.13361 4.14877 4.15858 4.16894 Alpha virt. eigenvalues -- 4.17196 4.18235 4.18713 4.20077 4.21341 Alpha virt. eigenvalues -- 4.22756 4.24701 4.25477 4.29011 4.30246 Alpha virt. eigenvalues -- 4.32045 4.34252 4.35822 4.38255 4.40695 Alpha virt. eigenvalues -- 4.42708 4.43724 4.45647 4.47325 4.48675 Alpha virt. eigenvalues -- 4.49116 4.51994 4.53443 4.55691 4.60228 Alpha virt. eigenvalues -- 4.60717 4.63659 4.63944 4.65022 4.66162 Alpha virt. eigenvalues -- 4.66591 4.70552 4.71582 4.71839 4.74406 Alpha virt. eigenvalues -- 4.74519 4.77228 4.80050 4.83408 4.84863 Alpha virt. eigenvalues -- 4.86785 4.90064 4.98698 5.01461 5.04993 Alpha virt. eigenvalues -- 5.06577 5.08880 5.09679 5.11189 5.14357 Alpha virt. eigenvalues -- 5.16189 5.19020 5.20031 5.22118 5.24162 Alpha virt. eigenvalues -- 5.24343 5.26188 5.26608 5.28800 5.30240 Alpha virt. eigenvalues -- 5.31086 5.31867 5.32785 5.34292 5.35500 Alpha virt. eigenvalues -- 5.37891 5.38608 5.40033 5.41188 5.42726 Alpha virt. eigenvalues -- 5.45048 5.47568 5.53206 5.54515 5.57862 Alpha virt. eigenvalues -- 5.58443 5.59681 5.61699 5.63969 5.64952 Alpha virt. eigenvalues -- 5.67902 5.68921 5.69152 5.73051 5.74436 Alpha virt. eigenvalues -- 5.87201 5.90570 6.10931 6.11867 6.40011 Alpha virt. eigenvalues -- 6.43517 6.47344 6.53506 6.55972 6.60440 Alpha virt. eigenvalues -- 6.65277 6.72201 6.75237 6.75986 6.86424 Alpha virt. eigenvalues -- 6.91590 7.06142 7.37200 7.39636 7.40245 Alpha virt. eigenvalues -- 7.48935 7.67023 22.80574 22.98997 23.57827 Alpha virt. eigenvalues -- 23.63849 23.75023 23.86312 43.73218 44.28855 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.405646 0.183590 0.303552 -0.022940 -0.041690 -0.035975 2 C 0.183590 4.826972 -0.040105 0.001071 0.004352 0.004191 3 C 0.303552 -0.040105 4.827348 0.412273 0.393369 0.423512 4 H -0.022940 0.001071 0.412273 0.523523 -0.014781 -0.020216 5 H -0.041690 0.004352 0.393369 -0.014781 0.518774 -0.013704 6 H -0.035975 0.004191 0.423512 -0.020216 -0.013704 0.534794 7 C 0.269732 -0.029976 -0.044670 -0.009591 -0.003683 0.005819 8 H -0.016322 -0.013481 0.005533 0.000044 -0.000102 -0.000246 9 H -0.051912 0.008934 -0.005041 0.000352 -0.000515 0.000069 10 H -0.030325 0.004586 -0.009540 0.002998 0.000608 0.000083 11 C 0.016704 0.234968 -0.014433 -0.005488 0.004066 -0.003854 12 H 0.009902 -0.028672 -0.011200 0.000616 0.000185 -0.000356 13 H 0.007301 -0.027166 0.001091 0.000206 -0.000143 0.000134 14 H -0.008394 -0.016002 0.002216 0.000287 -0.000146 0.000025 15 C -0.075013 0.330220 -0.011899 0.000329 0.000559 -0.006034 16 H -0.002213 -0.047099 0.000827 -0.000041 0.000472 -0.000401 17 H 0.016972 -0.030782 0.000442 0.000037 -0.000077 0.000272 18 H -0.010256 -0.019892 -0.003940 0.000078 0.000361 -0.000429 19 O -0.022649 0.027846 -0.010278 0.000311 0.010198 -0.000136 20 H 0.001022 -0.002608 0.000162 -0.000024 -0.000834 0.000012 21 H -0.003088 -0.003625 0.001145 -0.000055 -0.000510 -0.000002 22 O -0.097209 0.326331 -0.000239 -0.000115 0.000139 0.000030 23 H 0.014874 -0.037131 -0.000205 0.000022 -0.000003 -0.000024 7 8 9 10 11 12 1 C 0.269732 -0.016322 -0.051912 -0.030325 0.016704 0.009902 2 C -0.029976 -0.013481 0.008934 0.004586 0.234968 -0.028672 3 C -0.044670 0.005533 -0.005041 -0.009540 -0.014433 -0.011200 4 H -0.009591 0.000044 0.000352 0.002998 -0.005488 0.000616 5 H -0.003683 -0.000102 -0.000515 0.000608 0.004066 0.000185 6 H 0.005819 -0.000246 0.000069 0.000083 -0.003854 -0.000356 7 C 4.841193 0.412220 0.396889 0.410654 -0.001118 0.000718 8 H 0.412220 0.525081 -0.015732 -0.019543 -0.005402 0.000332 9 H 0.396889 -0.015732 0.523150 -0.011834 0.002740 -0.000110 10 H 0.410654 -0.019543 -0.011834 0.524680 -0.004504 0.000363 11 C -0.001118 -0.005402 0.002740 -0.004504 4.970669 0.394749 12 H 0.000718 0.000332 -0.000110 0.000363 0.394749 0.497702 13 H 0.000131 0.000098 -0.000093 0.000216 0.381316 -0.012985 14 H -0.007056 0.000994 0.000186 -0.000355 0.406303 -0.006923 15 C 0.006164 0.000572 0.000874 -0.000227 -0.009037 -0.003756 16 H 0.000389 0.000007 -0.000161 -0.000067 0.005689 -0.000274 17 H -0.000770 -0.000006 -0.000008 0.000024 -0.009371 0.000936 18 H 0.000073 -0.000087 -0.000043 -0.000053 -0.001079 -0.001193 19 O -0.005141 -0.001228 0.017450 0.000944 0.000444 -0.000037 20 H -0.000061 0.000011 0.000371 0.000000 -0.000044 0.000001 21 H 0.000233 0.000045 -0.000059 -0.000029 0.000141 -0.000012 22 O -0.000428 0.011336 0.000135 0.000731 -0.033275 0.003521 23 H -0.001016 -0.000567 0.000012 -0.000000 -0.001818 0.000152 13 14 15 16 17 18 1 C 0.007301 -0.008394 -0.075013 -0.002213 0.016972 -0.010256 2 C -0.027166 -0.016002 0.330220 -0.047099 -0.030782 -0.019892 3 C 0.001091 0.002216 -0.011899 0.000827 0.000442 -0.003940 4 H 0.000206 0.000287 0.000329 -0.000041 0.000037 0.000078 5 H -0.000143 -0.000146 0.000559 0.000472 -0.000077 0.000361 6 H 0.000134 0.000025 -0.006034 -0.000401 0.000272 -0.000429 7 C 0.000131 -0.007056 0.006164 0.000389 -0.000770 0.000073 8 H 0.000098 0.000994 0.000572 0.000007 -0.000006 -0.000087 9 H -0.000093 0.000186 0.000874 -0.000161 -0.000008 -0.000043 10 H 0.000216 -0.000355 -0.000227 -0.000067 0.000024 -0.000053 11 C 0.381316 0.406303 -0.009037 0.005689 -0.009371 -0.001079 12 H -0.012985 -0.006923 -0.003756 -0.000274 0.000936 -0.001193 13 H 0.509846 -0.014043 -0.010691 0.000135 0.001857 -0.000567 14 H -0.014043 0.477229 0.003637 -0.000192 0.000138 -0.000068 15 C -0.010691 0.003637 4.878839 0.404172 0.397123 0.398812 16 H 0.000135 -0.000192 0.404172 0.529907 -0.018757 -0.013853 17 H 0.001857 0.000138 0.397123 -0.018757 0.557078 -0.020348 18 H -0.000567 -0.000068 0.398812 -0.013853 -0.020348 0.565287 19 O -0.000011 -0.000033 -0.020321 0.021723 0.000431 0.000212 20 H 0.000002 0.000001 0.001439 -0.001023 -0.000018 -0.000015 21 H 0.000000 -0.000006 0.002054 -0.001469 -0.000157 0.000029 22 O -0.001039 0.003759 -0.032494 0.000027 -0.004457 0.004940 23 H 0.001668 -0.000285 -0.010272 -0.000541 0.004662 0.000691 19 20 21 22 23 1 C -0.022649 0.001022 -0.003088 -0.097209 0.014874 2 C 0.027846 -0.002608 -0.003625 0.326331 -0.037131 3 C -0.010278 0.000162 0.001145 -0.000239 -0.000205 4 H 0.000311 -0.000024 -0.000055 -0.000115 0.000022 5 H 0.010198 -0.000834 -0.000510 0.000139 -0.000003 6 H -0.000136 0.000012 -0.000002 0.000030 -0.000024 7 C -0.005141 -0.000061 0.000233 -0.000428 -0.001016 8 H -0.001228 0.000011 0.000045 0.011336 -0.000567 9 H 0.017450 0.000371 -0.000059 0.000135 0.000012 10 H 0.000944 0.000000 -0.000029 0.000731 -0.000000 11 C 0.000444 -0.000044 0.000141 -0.033275 -0.001818 12 H -0.000037 0.000001 -0.000012 0.003521 0.000152 13 H -0.000011 0.000002 0.000000 -0.001039 0.001668 14 H -0.000033 0.000001 -0.000006 0.003759 -0.000285 15 C -0.020321 0.001439 0.002054 -0.032494 -0.010272 16 H 0.021723 -0.001023 -0.001469 0.000027 -0.000541 17 H 0.000431 -0.000018 -0.000157 -0.004457 0.004662 18 H 0.000212 -0.000015 0.000029 0.004940 0.000691 19 O 7.780241 0.307798 0.306427 -0.003503 -0.000032 20 H 0.307798 0.493399 -0.012211 0.000115 0.000015 21 H 0.306427 -0.012211 0.473653 0.007059 -0.000205 22 O -0.003503 0.000115 0.007059 7.817496 0.331892 23 H -0.000032 0.000015 -0.000205 0.331892 0.468646 Mulliken charges: 1 1 C 0.188692 2 C 0.343477 3 C -0.219922 4 H 0.131104 5 H 0.143105 6 H 0.112435 7 C -0.240706 8 H 0.116443 9 H 0.134346 10 H 0.130589 11 C -0.328366 12 H 0.156340 13 H 0.162739 14 H 0.158726 15 C -0.245051 16 H 0.122743 17 H 0.104779 18 H 0.101338 19 O -0.410658 20 H 0.212488 21 H 0.230643 22 O -0.334749 23 H 0.229465 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.188692 2 C 0.343477 3 C 0.166722 7 C 0.140673 11 C 0.149439 15 C 0.083809 19 O 0.032473 22 O -0.105284 Electronic spatial extent (au): = 1107.7856 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5665 Y= 0.0085 Z= -0.4077 Tot= 0.6980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7957 YY= -35.3594 ZZ= -44.5318 XY= -3.0140 XZ= 2.4482 YZ= 2.3895 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4333 YY= 1.8696 ZZ= -7.3028 XY= -3.0140 XZ= 2.4482 YZ= 2.3895 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.9798 YYY= -2.7457 ZZZ= 14.5021 XYY= 6.6603 XXY= 3.8753 XXZ= -4.8821 XZZ= 1.0058 YZZ= 3.6733 YYZ= -4.1561 XYZ= -2.5419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -329.6506 YYYY= -402.7556 ZZZZ= -327.8011 XXXY= -6.3692 XXXZ= 17.7240 YYYX= -4.4219 YYYZ= 28.3825 ZZZX= 3.3147 ZZZY= 8.8331 XXYY= -161.4507 XXZZ= -136.6829 YYZZ= -115.8183 XXYZ= 14.9395 YYXZ= 0.4116 ZZXY= 2.4431 N-N= 4.353203490932D+02 E-N=-1.763848650685D+03 KE= 3.860588704538D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.689 -11.014 122.958 -0.741 4.575 109.471 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32159. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000872366 0.000519097 0.000154919 2 6 0.001672801 0.000486348 -0.000040000 3 6 -0.000624873 0.000203187 0.000007512 4 1 -0.000423763 0.000306821 -0.000084850 5 1 -0.000407821 0.000460729 0.000487939 6 1 -0.000259879 -0.000009334 -0.000258147 7 6 -0.000765390 0.000087749 0.000115710 8 1 -0.000284517 -0.000165132 0.000339068 9 1 -0.000546409 0.000502411 -0.000407584 10 1 -0.000454500 0.000153193 0.000238076 11 6 -0.000186969 -0.001906922 -0.000070714 12 1 -0.000629301 -0.001409792 -0.000304040 13 1 0.001731122 -0.000857912 -0.000307944 14 1 -0.000152736 -0.001085211 0.000271590 15 6 0.000277179 0.000534875 -0.000058776 16 1 0.000235413 0.000639815 -0.000480887 17 1 0.000173379 0.000388589 -0.000025409 18 1 0.000144449 -0.000051336 0.000292335 19 8 0.000277639 0.000187190 -0.000071863 20 1 0.000169869 0.000091318 0.000010815 21 1 0.000176073 -0.000028241 0.000059452 22 8 0.000280091 0.000507717 0.000106141 23 1 0.000470509 0.000444839 0.000026656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001906922 RMS 0.000551068 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 72 Step number 1 out of a maximum of 40 Point Number: 2 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 0.19989 # OF POINTS ALONG THE PATH = 72 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028765 0.671053 -0.048239 2 6 0 0.395222 -0.698125 -0.181792 3 6 0 -0.065142 1.321417 1.272461 4 1 0 0.386772 2.310914 1.259282 5 1 0 -1.138963 1.452565 1.439706 6 1 0 0.332376 0.732785 2.090514 7 6 0 -0.251593 1.488473 -1.244191 8 1 0 0.001952 0.990975 -2.172833 9 1 0 -1.332728 1.654943 -1.227065 10 1 0 0.229677 2.462535 -1.173622 11 6 0 1.985181 -0.077429 -0.247307 12 1 0 2.302384 0.539237 0.587554 13 1 0 2.495540 -1.034130 -0.200701 14 1 0 2.162585 0.409128 -1.198814 15 6 0 0.261202 -1.678067 0.964565 16 1 0 -0.793098 -1.898934 1.121518 17 1 0 0.782519 -2.600625 0.710436 18 1 0 0.687328 -1.300694 1.888010 19 8 0 -2.658244 -0.432760 -0.013989 20 1 0 -3.520199 -0.017089 0.087687 21 1 0 -2.701713 -0.890431 -0.859809 22 8 0 0.077250 -1.238493 -1.414144 23 1 0 0.332927 -2.167249 -1.439228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423649 0.000000 3 C 1.475140 2.530877 0.000000 4 H 2.127656 3.336327 1.087890 0.000000 5 H 2.046541 3.099750 1.094652 1.759882 0.000000 6 H 2.161077 2.686044 1.083383 1.784488 1.762519 7 C 1.475493 2.515607 2.529073 2.711327 2.827016 8 H 2.148713 2.640448 3.461755 3.697261 3.816437 9 H 2.052154 3.100861 2.822347 3.093364 2.681449 10 H 2.125149 3.316762 2.715215 2.442680 3.118124 11 C 2.104143 1.708076 2.910376 3.244827 3.866157 12 H 2.364519 2.400046 2.585746 2.694369 3.661038 13 H 3.002644 2.127109 3.778346 4.215183 4.699383 14 H 2.438363 2.320326 3.449962 3.579460 4.353248 15 C 2.568689 1.514061 3.032854 4.001824 3.462236 16 H 2.940854 2.133697 3.305051 4.374230 3.384289 17 H 3.442036 2.136720 4.051767 4.957929 4.544478 18 H 2.840872 2.175430 2.796530 3.678226 3.334179 19 O 2.905098 3.069565 3.384711 4.291980 2.824163 20 H 3.617618 3.983334 3.890077 4.696451 3.107752 21 H 3.248445 3.176114 4.048500 4.927260 3.635875 22 O 2.348280 1.382678 3.713659 4.454358 4.106755 23 H 3.175425 1.934774 4.436497 5.228651 4.853636 6 7 8 9 10 6 H 0.000000 7 C 3.468767 0.000000 8 H 4.283920 1.083589 0.000000 9 H 3.824824 1.094011 1.765418 0.000000 10 H 3.695560 1.088759 1.793257 1.759594 0.000000 11 C 2.975503 2.906714 2.963500 3.869052 3.223550 12 H 2.485413 3.283160 3.621573 4.213275 3.331206 13 H 3.612608 3.872872 3.769394 4.789590 4.278712 14 H 3.778108 2.644863 2.440409 3.710804 2.820151 15 C 2.661773 3.894681 4.127258 4.295673 4.660195 16 H 3.021852 4.167053 4.453810 4.293842 5.033502 17 H 3.635776 4.648729 4.671414 5.132059 5.430552 18 H 2.074135 4.297873 4.712954 4.745536 4.872877 19 O 3.838130 3.316098 3.710023 2.754460 4.250596 20 H 4.406355 3.837239 4.304844 3.051112 4.669154 21 H 4.532652 3.436572 3.545916 2.913404 4.464740 22 O 4.029102 2.751976 2.356227 3.224129 3.711967 23 H 4.568291 3.707291 3.259156 4.174754 4.638546 11 12 13 14 15 11 C 0.000000 12 H 1.085306 0.000000 13 H 1.085317 1.770350 0.000000 14 H 1.083317 1.796548 1.786079 0.000000 15 C 2.646276 3.037267 2.600916 3.556943 0.000000 16 H 3.593103 3.976405 3.648464 4.409892 1.088561 17 H 2.954688 3.490533 2.493696 3.822097 1.089709 18 H 2.782153 2.772171 2.775500 3.824703 1.084779 19 O 4.662841 5.090625 5.192109 5.035174 3.321373 20 H 5.515892 5.870420 6.107917 5.842155 4.222174 21 H 4.796155 5.401833 5.240851 5.046303 3.567573 22 O 2.519877 3.481141 2.713363 2.666392 2.425968 23 H 2.918555 3.913013 2.737664 3.169095 2.454112 16 17 18 19 20 16 H 0.000000 17 H 1.773112 0.000000 18 H 1.771175 1.756577 0.000000 19 O 2.630173 4.130772 3.945093 0.000000 20 H 3.470911 5.057257 4.753113 0.962334 0.000000 21 H 2.930111 4.186921 4.382286 0.962685 1.526562 22 O 2.761027 2.620429 3.358614 3.176880 4.085212 23 H 2.810222 2.238527 3.456448 3.739901 4.669179 21 22 23 21 H 0.000000 22 O 2.855008 0.000000 23 H 3.342908 0.963632 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9320276 1.6303570 1.4040425 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.4349543827 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4006243724 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.03D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000501 0.001684 0.000149 Rot= 1.000000 -0.000022 0.000042 -0.000079 Ang= -0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7375872. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1558. Iteration 1 A*A^-1 deviation from orthogonality is 1.97D-15 for 1558 769. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1558. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 649 66. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -388.113363533 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20918105D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18118 -19.14414 -10.30696 -10.30575 -10.23070 Alpha occ. eigenvalues -- -10.20916 -10.20496 -10.19813 -1.09426 -1.02906 Alpha occ. eigenvalues -- -0.90125 -0.79823 -0.75562 -0.73642 -0.69021 Alpha occ. eigenvalues -- -0.59566 -0.54913 -0.53689 -0.53001 -0.50485 Alpha occ. eigenvalues -- -0.48724 -0.47003 -0.45403 -0.43642 -0.42888 Alpha occ. eigenvalues -- -0.42640 -0.42115 -0.41618 -0.40786 -0.40163 Alpha occ. eigenvalues -- -0.37539 -0.33570 -0.32596 Alpha virt. eigenvalues -- -0.11080 -0.00054 0.02841 0.04039 0.05238 Alpha virt. eigenvalues -- 0.06064 0.06529 0.07249 0.08263 0.09113 Alpha virt. eigenvalues -- 0.10052 0.10778 0.11763 0.12076 0.12465 Alpha virt. eigenvalues -- 0.13235 0.13733 0.14304 0.15894 0.17325 Alpha virt. eigenvalues -- 0.18720 0.19348 0.19727 0.20690 0.22485 Alpha virt. eigenvalues -- 0.23351 0.24103 0.26737 0.28646 0.29295 Alpha virt. eigenvalues -- 0.30053 0.30811 0.31732 0.32945 0.35188 Alpha virt. eigenvalues -- 0.35670 0.37819 0.38123 0.39352 0.39467 Alpha virt. eigenvalues -- 0.40116 0.40993 0.41178 0.42589 0.42807 Alpha virt. eigenvalues -- 0.43212 0.44104 0.44854 0.45007 0.45644 Alpha virt. eigenvalues -- 0.46238 0.46550 0.47291 0.48083 0.48727 Alpha virt. eigenvalues -- 0.50230 0.50424 0.52152 0.53538 0.54318 Alpha virt. eigenvalues -- 0.55750 0.57580 0.59433 0.60023 0.61254 Alpha virt. eigenvalues -- 0.62197 0.64481 0.66631 0.68777 0.70036 Alpha virt. eigenvalues -- 0.71351 0.72067 0.74366 0.75824 0.77598 Alpha virt. eigenvalues -- 0.79128 0.79789 0.80619 0.82796 0.84939 Alpha virt. eigenvalues -- 0.85583 0.87427 0.88352 0.89940 0.91229 Alpha virt. eigenvalues -- 0.92081 0.93594 0.95278 0.95945 0.97910 Alpha virt. eigenvalues -- 0.98276 1.00123 1.01168 1.01631 1.02133 Alpha virt. eigenvalues -- 1.03584 1.04308 1.05741 1.07363 1.08516 Alpha virt. eigenvalues -- 1.10255 1.10901 1.11730 1.13414 1.15691 Alpha virt. eigenvalues -- 1.16145 1.18542 1.19862 1.20023 1.20592 Alpha virt. eigenvalues -- 1.22524 1.24160 1.24824 1.26027 1.26773 Alpha virt. eigenvalues -- 1.28318 1.30080 1.31294 1.33586 1.33939 Alpha virt. eigenvalues -- 1.35699 1.36212 1.39007 1.40189 1.41012 Alpha virt. eigenvalues -- 1.41471 1.42791 1.43989 1.45280 1.45319 Alpha virt. eigenvalues -- 1.46328 1.47494 1.48576 1.49197 1.50865 Alpha virt. eigenvalues -- 1.51309 1.51975 1.53104 1.54624 1.55020 Alpha virt. eigenvalues -- 1.56995 1.58633 1.59599 1.59860 1.62230 Alpha virt. eigenvalues -- 1.64506 1.71053 1.72443 1.74195 1.74922 Alpha virt. eigenvalues -- 1.77592 1.80269 1.82598 1.84283 1.86945 Alpha virt. eigenvalues -- 1.88859 1.91330 1.93573 1.94871 1.96290 Alpha virt. eigenvalues -- 1.98238 1.99526 2.03159 2.04902 2.05982 Alpha virt. eigenvalues -- 2.09517 2.13173 2.15698 2.18915 2.20318 Alpha virt. eigenvalues -- 2.23082 2.27128 2.29443 2.33179 2.34160 Alpha virt. eigenvalues -- 2.37681 2.40696 2.43929 2.44342 2.44591 Alpha virt. eigenvalues -- 2.49407 2.50204 2.51857 2.53832 2.57083 Alpha virt. eigenvalues -- 2.58140 2.58840 2.59782 2.61177 2.63966 Alpha virt. eigenvalues -- 2.66128 2.68730 2.69665 2.71085 2.73364 Alpha virt. eigenvalues -- 2.74736 2.74953 2.76298 2.77614 2.80420 Alpha virt. eigenvalues -- 2.81495 2.83056 2.83201 2.84882 2.87726 Alpha virt. eigenvalues -- 2.89945 2.92041 2.93302 2.93388 2.94943 Alpha virt. eigenvalues -- 2.96155 2.96753 2.98841 2.99853 3.00412 Alpha virt. eigenvalues -- 3.01460 3.02634 3.03400 3.04719 3.06967 Alpha virt. eigenvalues -- 3.07158 3.08329 3.10222 3.11028 3.12125 Alpha virt. eigenvalues -- 3.13455 3.14354 3.15253 3.16085 3.17697 Alpha virt. eigenvalues -- 3.20438 3.21845 3.23877 3.23930 3.26831 Alpha virt. eigenvalues -- 3.28495 3.28818 3.30419 3.30649 3.31468 Alpha virt. eigenvalues -- 3.33038 3.33810 3.34180 3.35407 3.35745 Alpha virt. eigenvalues -- 3.38044 3.38517 3.40244 3.41892 3.42336 Alpha virt. eigenvalues -- 3.43453 3.44232 3.45997 3.48252 3.49178 Alpha virt. eigenvalues -- 3.49740 3.50771 3.51428 3.52255 3.55613 Alpha virt. eigenvalues -- 3.56292 3.58341 3.59239 3.59507 3.61661 Alpha virt. eigenvalues -- 3.63151 3.63565 3.65038 3.66809 3.68107 Alpha virt. eigenvalues -- 3.68992 3.69692 3.70379 3.71910 3.74073 Alpha virt. eigenvalues -- 3.75153 3.78535 3.81675 3.83117 3.84642 Alpha virt. eigenvalues -- 3.86177 3.88130 3.88758 3.89765 3.90457 Alpha virt. eigenvalues -- 3.92947 3.93648 3.94791 3.95613 3.96189 Alpha virt. eigenvalues -- 3.98519 3.99529 4.00524 4.01116 4.01479 Alpha virt. eigenvalues -- 4.03595 4.04474 4.05328 4.06727 4.07257 Alpha virt. eigenvalues -- 4.08053 4.09598 4.10048 4.10460 4.11236 Alpha virt. eigenvalues -- 4.12850 4.13133 4.15170 4.15792 4.16997 Alpha virt. eigenvalues -- 4.17263 4.18527 4.18716 4.20177 4.21297 Alpha virt. eigenvalues -- 4.22806 4.24402 4.25711 4.29152 4.30429 Alpha virt. eigenvalues -- 4.32380 4.34475 4.36019 4.38552 4.40995 Alpha virt. eigenvalues -- 4.42340 4.44745 4.45664 4.46617 4.48634 Alpha virt. eigenvalues -- 4.50100 4.51895 4.53970 4.55752 4.60025 Alpha virt. eigenvalues -- 4.60485 4.63520 4.64154 4.64999 4.66408 Alpha virt. eigenvalues -- 4.66808 4.70722 4.71796 4.72326 4.74226 Alpha virt. eigenvalues -- 4.74854 4.77031 4.80221 4.82947 4.84812 Alpha virt. eigenvalues -- 4.86686 4.89423 4.98829 5.01463 5.04925 Alpha virt. eigenvalues -- 5.06334 5.08523 5.10065 5.10984 5.15147 Alpha virt. eigenvalues -- 5.16268 5.19337 5.20247 5.22007 5.24138 Alpha virt. eigenvalues -- 5.24935 5.25656 5.26809 5.29071 5.30232 Alpha virt. eigenvalues -- 5.31788 5.32096 5.32631 5.33915 5.35285 Alpha virt. eigenvalues -- 5.37718 5.39107 5.40058 5.41388 5.42398 Alpha virt. eigenvalues -- 5.45631 5.47225 5.53170 5.54316 5.57921 Alpha virt. eigenvalues -- 5.58682 5.59924 5.61217 5.64234 5.64829 Alpha virt. eigenvalues -- 5.67832 5.68792 5.69278 5.73009 5.73826 Alpha virt. eigenvalues -- 5.85934 5.90235 6.09999 6.11667 6.39969 Alpha virt. eigenvalues -- 6.43520 6.47749 6.53465 6.55994 6.60461 Alpha virt. eigenvalues -- 6.65546 6.72249 6.74934 6.75822 6.86499 Alpha virt. eigenvalues -- 6.91729 7.06443 7.37052 7.39570 7.39937 Alpha virt. eigenvalues -- 7.49088 7.66904 22.79670 22.96009 23.57703 Alpha virt. eigenvalues -- 23.63130 23.74970 23.85427 43.73310 44.29265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.400011 0.188990 0.300181 -0.022047 -0.038475 -0.037929 2 C 0.188990 4.799814 -0.034702 -0.000041 0.004500 0.005557 3 C 0.300181 -0.034702 4.822084 0.411224 0.390811 0.425132 4 H -0.022047 -0.000041 0.411224 0.520518 -0.013680 -0.019984 5 H -0.038475 0.004500 0.390811 -0.013680 0.514971 -0.013476 6 H -0.037929 0.005557 0.425132 -0.019984 -0.013476 0.532393 7 C 0.271516 -0.028600 -0.042773 -0.008998 -0.004045 0.005573 8 H -0.018983 -0.011408 0.005174 0.000045 -0.000091 -0.000236 9 H -0.047900 0.008148 -0.004932 0.000456 -0.000854 0.000077 10 H -0.029400 0.003253 -0.009144 0.002729 0.000713 0.000081 11 C 0.006587 0.252303 -0.013972 -0.005110 0.003747 -0.003739 12 H 0.010786 -0.031380 -0.011028 0.000415 0.000220 -0.000325 13 H 0.008660 -0.029874 0.001005 0.000187 -0.000127 0.000123 14 H -0.008340 -0.017126 0.002065 0.000291 -0.000140 0.000025 15 C -0.072288 0.329385 -0.011572 0.000395 0.000416 -0.006165 16 H -0.002831 -0.045804 0.000728 -0.000040 0.000440 -0.000379 17 H 0.016919 -0.031860 0.000424 0.000035 -0.000066 0.000267 18 H -0.012006 -0.017576 -0.003478 0.000065 0.000371 -0.000546 19 O -0.018993 0.025143 -0.009920 0.000321 0.009843 -0.000147 20 H 0.000796 -0.002468 0.000123 -0.000025 -0.000788 0.000012 21 H -0.003126 -0.003578 0.001147 -0.000056 -0.000505 -0.000000 22 O -0.096838 0.319566 -0.000318 -0.000114 0.000130 0.000028 23 H 0.014594 -0.036769 -0.000213 0.000021 0.000001 -0.000025 7 8 9 10 11 12 1 C 0.271516 -0.018983 -0.047900 -0.029400 0.006587 0.010786 2 C -0.028600 -0.011408 0.008148 0.003253 0.252303 -0.031380 3 C -0.042773 0.005174 -0.004932 -0.009144 -0.013972 -0.011028 4 H -0.008998 0.000045 0.000456 0.002729 -0.005110 0.000415 5 H -0.004045 -0.000091 -0.000854 0.000713 0.003747 0.000220 6 H 0.005573 -0.000236 0.000077 0.000081 -0.003739 -0.000325 7 C 4.836844 0.413655 0.393935 0.409566 -0.001427 0.000674 8 H 0.413655 0.522361 -0.015322 -0.019339 -0.005377 0.000356 9 H 0.393935 -0.015322 0.519387 -0.010790 0.002473 -0.000090 10 H 0.409566 -0.019339 -0.010790 0.522166 -0.004083 0.000314 11 C -0.001427 -0.005377 0.002473 -0.004083 4.964123 0.396324 12 H 0.000674 0.000356 -0.000090 0.000314 0.396324 0.501259 13 H 0.000103 0.000086 -0.000083 0.000192 0.383193 -0.013176 14 H -0.006796 0.001029 0.000186 -0.000410 0.406655 -0.007298 15 C 0.005938 0.000644 0.000758 -0.000228 -0.010954 -0.004252 16 H 0.000413 0.000008 -0.000167 -0.000067 0.005774 -0.000271 17 H -0.000756 -0.000008 -0.000004 0.000023 -0.009304 0.000928 18 H 0.000012 -0.000095 -0.000041 -0.000053 -0.001665 -0.001130 19 O -0.005314 -0.001194 0.017025 0.000976 0.000515 -0.000037 20 H -0.000020 0.000008 0.000406 -0.000001 -0.000046 0.000001 21 H 0.000275 0.000038 -0.000075 -0.000029 0.000129 -0.000013 22 O -0.001037 0.011772 0.000046 0.000788 -0.033337 0.003765 23 H -0.000967 -0.000602 0.000026 -0.000005 -0.001780 0.000148 13 14 15 16 17 18 1 C 0.008660 -0.008340 -0.072288 -0.002831 0.016919 -0.012006 2 C -0.029874 -0.017126 0.329385 -0.045804 -0.031860 -0.017576 3 C 0.001005 0.002065 -0.011572 0.000728 0.000424 -0.003478 4 H 0.000187 0.000291 0.000395 -0.000040 0.000035 0.000065 5 H -0.000127 -0.000140 0.000416 0.000440 -0.000066 0.000371 6 H 0.000123 0.000025 -0.006165 -0.000379 0.000267 -0.000546 7 C 0.000103 -0.006796 0.005938 0.000413 -0.000756 0.000012 8 H 0.000086 0.001029 0.000644 0.000008 -0.000008 -0.000095 9 H -0.000083 0.000186 0.000758 -0.000167 -0.000004 -0.000041 10 H 0.000192 -0.000410 -0.000228 -0.000067 0.000023 -0.000053 11 C 0.383193 0.406655 -0.010954 0.005774 -0.009304 -0.001665 12 H -0.013176 -0.007298 -0.004252 -0.000271 0.000928 -0.001130 13 H 0.514166 -0.014445 -0.010255 0.000114 0.002026 -0.000433 14 H -0.014445 0.481005 0.004046 -0.000201 0.000121 -0.000091 15 C -0.010255 0.004046 4.881445 0.405054 0.397766 0.397587 16 H 0.000114 -0.000201 0.405054 0.530237 -0.019015 -0.014046 17 H 0.002026 0.000121 0.397766 -0.019015 0.558306 -0.020343 18 H -0.000433 -0.000091 0.397587 -0.014046 -0.020343 0.567650 19 O -0.000012 -0.000035 -0.020551 0.021681 0.000429 0.000243 20 H 0.000002 0.000001 0.001462 -0.001025 -0.000018 -0.000015 21 H -0.000000 -0.000005 0.002101 -0.001458 -0.000157 0.000028 22 O -0.000953 0.003596 -0.031931 -0.000026 -0.004463 0.005058 23 H 0.001676 -0.000322 -0.009867 -0.000549 0.004590 0.000685 19 20 21 22 23 1 C -0.018993 0.000796 -0.003126 -0.096838 0.014594 2 C 0.025143 -0.002468 -0.003578 0.319566 -0.036769 3 C -0.009920 0.000123 0.001147 -0.000318 -0.000213 4 H 0.000321 -0.000025 -0.000056 -0.000114 0.000021 5 H 0.009843 -0.000788 -0.000505 0.000130 0.000001 6 H -0.000147 0.000012 -0.000000 0.000028 -0.000025 7 C -0.005314 -0.000020 0.000275 -0.001037 -0.000967 8 H -0.001194 0.000008 0.000038 0.011772 -0.000602 9 H 0.017025 0.000406 -0.000075 0.000046 0.000026 10 H 0.000976 -0.000001 -0.000029 0.000788 -0.000005 11 C 0.000515 -0.000046 0.000129 -0.033337 -0.001780 12 H -0.000037 0.000001 -0.000013 0.003765 0.000148 13 H -0.000012 0.000002 -0.000000 -0.000953 0.001676 14 H -0.000035 0.000001 -0.000005 0.003596 -0.000322 15 C -0.020551 0.001462 0.002101 -0.031931 -0.009867 16 H 0.021681 -0.001025 -0.001458 -0.000026 -0.000549 17 H 0.000429 -0.000018 -0.000157 -0.004463 0.004590 18 H 0.000243 -0.000015 0.000028 0.005058 0.000685 19 O 7.780079 0.307893 0.306550 -0.003306 -0.000027 20 H 0.307893 0.492676 -0.012291 0.000123 0.000015 21 H 0.306550 -0.012291 0.472813 0.007180 -0.000217 22 O -0.003306 0.000123 0.007180 7.831629 0.332131 23 H -0.000027 0.000015 -0.000217 0.332131 0.470059 Mulliken charges: 1 1 C 0.190116 2 C 0.354525 3 C -0.218043 4 H 0.133394 5 H 0.146084 6 H 0.113684 7 C -0.237770 8 H 0.117480 9 H 0.137336 10 H 0.132750 11 C -0.331032 12 H 0.153810 13 H 0.157825 14 H 0.156191 15 C -0.248932 16 H 0.121429 17 H 0.104159 18 H 0.099819 19 O -0.411164 20 H 0.213182 21 H 0.231250 22 O -0.343491 23 H 0.227396 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.190116 2 C 0.354525 3 C 0.175119 7 C 0.149796 11 C 0.136795 15 C 0.076476 19 O 0.033268 22 O -0.116095 Electronic spatial extent (au): = 1107.2215 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4049 Y= 0.2966 Z= -0.3461 Tot= 0.6096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8515 YY= -35.3034 ZZ= -44.5314 XY= -3.1026 XZ= 2.4618 YZ= 2.3380 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3772 YY= 1.9254 ZZ= -7.3026 XY= -3.1026 XZ= 2.4618 YZ= 2.3380 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.8397 YYY= -1.4290 ZZZ= 14.7232 XYY= 6.4646 XXY= 3.9121 XXZ= -4.8264 XZZ= 0.7710 YZZ= 4.2606 YYZ= -4.0834 XYZ= -2.5165 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -330.2404 YYYY= -401.7349 ZZZZ= -327.6222 XXXY= -4.8009 XXXZ= 17.7633 YYYX= -2.6498 YYYZ= 27.9159 ZZZX= 3.5083 ZZZY= 8.4887 XXYY= -161.1025 XXZZ= -136.8159 YYZZ= -115.5725 XXYZ= 14.8785 YYXZ= 0.4602 ZZXY= 2.8754 N-N= 4.354006243724D+02 E-N=-1.764035198475D+03 KE= 3.860623932691D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.980 -11.580 122.667 -0.752 4.450 109.884 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001085957 0.000649932 0.000192466 2 6 0.001803891 0.000454207 -0.000045141 3 6 -0.000774798 0.000263703 0.000048707 4 1 -0.000605709 0.000388635 -0.000104339 5 1 -0.000516915 0.000551656 0.000563773 6 1 -0.000347396 0.000029909 -0.000293725 7 6 -0.000960845 0.000117030 0.000122762 8 1 -0.000402535 -0.000181464 0.000416762 9 1 -0.000692787 0.000598619 -0.000458929 10 1 -0.000646450 0.000187053 0.000303815 11 6 0.000161997 -0.002286027 -0.000124238 12 1 -0.000654350 -0.001794891 -0.000298457 13 1 0.002003831 -0.001050832 -0.000403223 14 1 -0.000106412 -0.001378456 0.000298560 15 6 0.000330412 0.000639032 -0.000044783 16 1 0.000269373 0.000836128 -0.000602060 17 1 0.000204069 0.000486169 -0.000029979 18 1 0.000171988 -0.000026119 0.000338966 19 8 0.000388876 0.000269064 -0.000095368 20 1 0.000269181 0.000113015 0.000009366 21 1 0.000279506 -0.000040516 0.000097557 22 8 0.000296659 0.000591116 0.000123125 23 1 0.000614370 0.000583033 -0.000015616 ------------------------------------------------------------------- Cartesian Forces: Max 0.002286027 RMS 0.000662217 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 73 Step number 1 out of a maximum of 40 Point Number: 3 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 0.29976 # OF POINTS ALONG THE PATH = 73 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014832 0.676231 -0.046316 2 6 0 0.413807 -0.690504 -0.181357 3 6 0 -0.070754 1.324408 1.272890 4 1 0 0.380566 2.314356 1.258484 5 1 0 -1.144131 1.457335 1.444444 6 1 0 0.328865 0.733357 2.088083 7 6 0 -0.258777 1.490040 -1.243011 8 1 0 -0.002238 0.989471 -2.169131 9 1 0 -1.339670 1.660053 -1.230750 10 1 0 0.223012 2.464083 -1.170973 11 6 0 1.985960 -0.098770 -0.248716 12 1 0 2.297183 0.522518 0.585632 13 1 0 2.514582 -1.045767 -0.204535 14 1 0 2.162175 0.396328 -1.196655 15 6 0 0.264380 -1.672748 0.964527 16 1 0 -0.790984 -1.891094 1.116064 17 1 0 0.784362 -2.596145 0.710259 18 1 0 0.688915 -1.300640 1.891054 19 8 0 -2.654438 -0.429962 -0.014812 20 1 0 -3.517259 -0.016028 0.087750 21 1 0 -2.698812 -0.890873 -0.858880 22 8 0 0.079508 -1.234048 -1.414305 23 1 0 0.338916 -2.161603 -1.439746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.430168 0.000000 3 C 1.472333 2.531700 0.000000 4 H 2.125963 3.332181 1.088069 0.000000 5 H 2.043449 3.111850 1.095098 1.758910 0.000000 6 H 2.158134 2.680476 1.083317 1.786188 1.762990 7 C 1.472829 2.516794 2.528348 2.710301 2.829724 8 H 2.145869 2.635651 3.458958 3.694645 3.818474 9 H 2.050723 3.114647 2.826839 3.095740 2.689980 10 H 2.122405 3.311670 2.712494 2.439160 3.118177 11 C 2.127661 1.681175 2.927592 3.266822 3.884035 12 H 2.373207 2.367868 2.592774 2.708660 3.667981 13 H 3.039582 2.130728 3.805847 4.240858 4.729781 14 H 2.452082 2.295391 3.456292 3.588965 4.362659 15 C 2.569393 1.516635 3.031558 3.999613 3.465782 16 H 2.931147 2.139215 3.298906 4.367908 3.382975 17 H 3.445726 2.136296 4.051977 4.957481 4.548496 18 H 2.848826 2.177805 2.801803 3.682855 3.341548 19 O 2.889577 3.083788 3.378079 4.285302 2.823534 20 H 3.601786 3.997576 3.883262 4.689812 3.105342 21 H 3.237273 3.191800 4.044578 4.923342 3.638189 22 O 2.350477 1.388293 3.713394 4.452595 4.112576 23 H 3.178047 1.937340 4.436046 5.226509 4.859496 6 7 8 9 10 6 H 0.000000 7 C 3.466133 0.000000 8 H 4.277745 1.083550 0.000000 9 H 3.828502 1.094250 1.766059 0.000000 10 H 3.691621 1.089068 1.794864 1.758411 0.000000 11 C 2.983125 2.924344 2.970723 3.888144 3.244497 12 H 2.485174 3.288308 3.618578 4.221366 3.340288 13 H 3.633006 3.898752 3.786319 4.819734 4.301667 14 H 3.776787 2.656946 2.445856 3.723047 2.834893 15 C 2.656290 3.892318 4.120474 4.301137 4.655688 16 H 3.014403 4.156987 4.439852 4.291764 5.022578 17 H 3.632005 4.647614 4.665434 5.137534 5.427712 18 H 2.074993 4.302136 4.712473 4.756734 4.875060 19 O 3.830872 3.306671 3.700006 2.752323 4.241688 20 H 4.399497 3.828429 4.296500 3.047882 4.661004 21 H 4.526538 3.430754 3.538921 2.914238 4.459841 22 O 4.024871 2.750351 2.349570 3.228557 3.708904 23 H 4.563603 3.705461 3.252331 4.179281 4.634937 11 12 13 14 15 11 C 0.000000 12 H 1.085816 0.000000 13 H 1.085447 1.769503 0.000000 14 H 1.083864 1.791842 1.785533 0.000000 15 C 2.629297 3.015798 2.612129 3.543078 0.000000 16 H 3.575817 3.955206 3.658596 4.393417 1.088316 17 H 2.932636 3.468460 2.496834 3.806518 1.089815 18 H 2.775867 2.759449 2.790970 3.818918 1.084964 19 O 4.658079 5.078022 5.209028 5.027849 3.320109 20 H 5.514116 5.860516 6.126083 5.837439 4.220693 21 H 4.790284 5.389272 5.256580 5.039858 3.566041 22 O 2.506394 3.464585 2.725541 2.653864 2.426000 23 H 2.895961 3.891205 2.739409 3.150616 2.454600 16 17 18 19 20 16 H 0.000000 17 H 1.772989 0.000000 18 H 1.771820 1.755483 0.000000 19 O 2.624166 4.128369 3.945683 0.000000 20 H 3.464950 5.054549 4.753317 0.962455 0.000000 21 H 2.922440 4.183617 4.382549 0.962735 1.526866 22 O 2.755401 2.620287 3.361727 3.174839 4.083684 23 H 2.807493 2.238252 3.458032 3.740212 4.669777 21 22 23 21 H 0.000000 22 O 2.854002 0.000000 23 H 3.343643 0.963483 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9356999 1.6293730 1.4049210 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5012346326 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.4668389780 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.33D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000573 0.001631 0.000179 Rot= 1.000000 -0.000015 0.000035 -0.000053 Ang= -0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7338288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1561. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 1561 1498. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1561. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1059 624. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -388.113919483 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19380900D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17815 -19.14471 -10.30942 -10.30406 -10.22742 Alpha occ. eigenvalues -- -10.21061 -10.20632 -10.19710 -1.09047 -1.02951 Alpha occ. eigenvalues -- -0.90157 -0.79944 -0.75676 -0.73586 -0.68873 Alpha occ. eigenvalues -- -0.59376 -0.54949 -0.53658 -0.53051 -0.50533 Alpha occ. eigenvalues -- -0.48580 -0.46840 -0.45520 -0.43612 -0.43013 Alpha occ. eigenvalues -- -0.42736 -0.42202 -0.41534 -0.40765 -0.40063 Alpha occ. eigenvalues -- -0.37453 -0.33616 -0.32532 Alpha virt. eigenvalues -- -0.11763 -0.00037 0.02861 0.04142 0.05761 Alpha virt. eigenvalues -- 0.06232 0.06546 0.07260 0.08290 0.09159 Alpha virt. eigenvalues -- 0.10130 0.10796 0.11703 0.12149 0.12472 Alpha virt. eigenvalues -- 0.13144 0.13747 0.14292 0.15830 0.17296 Alpha virt. eigenvalues -- 0.18715 0.19311 0.19692 0.20800 0.22578 Alpha virt. eigenvalues -- 0.23410 0.24091 0.26828 0.28787 0.29153 Alpha virt. eigenvalues -- 0.30200 0.30769 0.31761 0.33081 0.35192 Alpha virt. eigenvalues -- 0.35576 0.37816 0.38107 0.39266 0.39447 Alpha virt. eigenvalues -- 0.40118 0.40978 0.41165 0.42515 0.42747 Alpha virt. eigenvalues -- 0.43237 0.44061 0.44741 0.45042 0.45605 Alpha virt. eigenvalues -- 0.46306 0.46436 0.47413 0.48063 0.48669 Alpha virt. eigenvalues -- 0.50169 0.50247 0.52135 0.53601 0.54221 Alpha virt. eigenvalues -- 0.55706 0.57637 0.59427 0.60113 0.61368 Alpha virt. eigenvalues -- 0.61792 0.64325 0.66653 0.68966 0.70070 Alpha virt. eigenvalues -- 0.71385 0.71951 0.74533 0.75949 0.77573 Alpha virt. eigenvalues -- 0.79095 0.79894 0.80751 0.82829 0.85001 Alpha virt. eigenvalues -- 0.85765 0.87415 0.88574 0.89939 0.91316 Alpha virt. eigenvalues -- 0.92190 0.93703 0.95375 0.95986 0.98022 Alpha virt. eigenvalues -- 0.98365 0.99913 1.00960 1.01453 1.02012 Alpha virt. eigenvalues -- 1.03383 1.04514 1.05574 1.07465 1.08370 Alpha virt. eigenvalues -- 1.10052 1.10977 1.11538 1.13273 1.15691 Alpha virt. eigenvalues -- 1.16187 1.18328 1.19745 1.20116 1.20450 Alpha virt. eigenvalues -- 1.22457 1.24202 1.24830 1.26010 1.26832 Alpha virt. eigenvalues -- 1.28252 1.30150 1.31301 1.33478 1.34047 Alpha virt. eigenvalues -- 1.35289 1.36179 1.39163 1.40327 1.40989 Alpha virt. eigenvalues -- 1.41556 1.42857 1.44029 1.45283 1.45349 Alpha virt. eigenvalues -- 1.46142 1.47248 1.48519 1.49036 1.50864 Alpha virt. eigenvalues -- 1.51237 1.52035 1.53170 1.54844 1.55077 Alpha virt. eigenvalues -- 1.57116 1.58854 1.59410 1.59806 1.62636 Alpha virt. eigenvalues -- 1.64504 1.71367 1.72975 1.74159 1.75313 Alpha virt. eigenvalues -- 1.78213 1.80355 1.82909 1.84492 1.86845 Alpha virt. eigenvalues -- 1.88986 1.91381 1.93856 1.95091 1.96267 Alpha virt. eigenvalues -- 1.98345 1.99751 2.03708 2.04634 2.05727 Alpha virt. eigenvalues -- 2.09681 2.12933 2.15852 2.18846 2.19928 Alpha virt. eigenvalues -- 2.23068 2.27008 2.29720 2.33352 2.33739 Alpha virt. eigenvalues -- 2.37629 2.40760 2.43984 2.44493 2.45388 Alpha virt. eigenvalues -- 2.49236 2.50089 2.51885 2.53520 2.57085 Alpha virt. eigenvalues -- 2.58255 2.58789 2.59845 2.61081 2.63970 Alpha virt. eigenvalues -- 2.66103 2.68644 2.69830 2.70806 2.73338 Alpha virt. eigenvalues -- 2.74515 2.74947 2.76224 2.77851 2.80093 Alpha virt. eigenvalues -- 2.81497 2.82811 2.83313 2.84788 2.87687 Alpha virt. eigenvalues -- 2.89836 2.92047 2.92858 2.93218 2.95069 Alpha virt. eigenvalues -- 2.96331 2.96810 2.98831 2.99772 3.00506 Alpha virt. eigenvalues -- 3.01524 3.02401 3.03456 3.04623 3.07128 Alpha virt. eigenvalues -- 3.07633 3.08230 3.10166 3.11167 3.12012 Alpha virt. eigenvalues -- 3.13714 3.14491 3.15122 3.16293 3.17293 Alpha virt. eigenvalues -- 3.20115 3.21595 3.23322 3.23887 3.26863 Alpha virt. eigenvalues -- 3.28279 3.28822 3.30381 3.30866 3.31529 Alpha virt. eigenvalues -- 3.32856 3.33692 3.34232 3.35374 3.35480 Alpha virt. eigenvalues -- 3.37972 3.38495 3.40330 3.41817 3.42275 Alpha virt. eigenvalues -- 3.43364 3.44012 3.46262 3.48231 3.49095 Alpha virt. eigenvalues -- 3.49792 3.50831 3.51463 3.52603 3.55171 Alpha virt. eigenvalues -- 3.56299 3.58154 3.58849 3.59373 3.62125 Alpha virt. eigenvalues -- 3.63421 3.64358 3.64892 3.66680 3.68492 Alpha virt. eigenvalues -- 3.69100 3.69592 3.69928 3.71920 3.74252 Alpha virt. eigenvalues -- 3.75291 3.78607 3.81558 3.82822 3.84548 Alpha virt. eigenvalues -- 3.86394 3.88324 3.88624 3.90198 3.90521 Alpha virt. eigenvalues -- 3.92928 3.93613 3.94776 3.95676 3.96297 Alpha virt. eigenvalues -- 3.98662 3.99481 4.00307 4.01280 4.01607 Alpha virt. eigenvalues -- 4.03954 4.04790 4.05623 4.06991 4.07420 Alpha virt. eigenvalues -- 4.08053 4.09625 4.10062 4.10514 4.11280 Alpha virt. eigenvalues -- 4.12995 4.13492 4.15240 4.15753 4.17052 Alpha virt. eigenvalues -- 4.17365 4.18502 4.18944 4.20302 4.21387 Alpha virt. eigenvalues -- 4.22832 4.24133 4.25960 4.29237 4.30508 Alpha virt. eigenvalues -- 4.32502 4.34644 4.36326 4.38813 4.40851 Alpha virt. eigenvalues -- 4.42468 4.45067 4.45957 4.46323 4.48722 Alpha virt. eigenvalues -- 4.50836 4.51866 4.54370 4.56085 4.59840 Alpha virt. eigenvalues -- 4.60233 4.63304 4.64277 4.65158 4.66583 Alpha virt. eigenvalues -- 4.67127 4.70918 4.71904 4.72903 4.74008 Alpha virt. eigenvalues -- 4.75074 4.76909 4.80388 4.82468 4.84721 Alpha virt. eigenvalues -- 4.86613 4.88829 4.98994 5.01487 5.04880 Alpha virt. eigenvalues -- 5.06144 5.08260 5.10007 5.11257 5.15722 Alpha virt. eigenvalues -- 5.16464 5.19767 5.20286 5.21868 5.23915 Alpha virt. eigenvalues -- 5.24232 5.26088 5.27284 5.29456 5.30194 Alpha virt. eigenvalues -- 5.32021 5.32242 5.32818 5.33635 5.35278 Alpha virt. eigenvalues -- 5.37699 5.39178 5.40221 5.41557 5.42060 Alpha virt. eigenvalues -- 5.46114 5.46898 5.53165 5.54065 5.57866 Alpha virt. eigenvalues -- 5.58897 5.59995 5.61047 5.64438 5.64727 Alpha virt. eigenvalues -- 5.67668 5.68462 5.69620 5.72871 5.73430 Alpha virt. eigenvalues -- 5.84730 5.90067 6.09119 6.11527 6.39923 Alpha virt. eigenvalues -- 6.43523 6.48101 6.53436 6.56021 6.60481 Alpha virt. eigenvalues -- 6.65786 6.72307 6.74622 6.75721 6.86594 Alpha virt. eigenvalues -- 6.91899 7.06693 7.36927 7.39509 7.39663 Alpha virt. eigenvalues -- 7.49155 7.66812 22.78796 22.93341 23.57566 Alpha virt. eigenvalues -- 23.62329 23.74899 23.84418 43.73443 44.29546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.389373 0.194257 0.297761 -0.021416 -0.035400 -0.039471 2 C 0.194257 4.780893 -0.030530 -0.000795 0.004452 0.006501 3 C 0.297761 -0.030530 4.817400 0.410153 0.388511 0.426443 4 H -0.021416 -0.000795 0.410153 0.517813 -0.012679 -0.019768 5 H -0.035400 0.004452 0.388511 -0.012679 0.511615 -0.013289 6 H -0.039471 0.006501 0.426443 -0.019768 -0.013289 0.530325 7 C 0.273521 -0.027552 -0.041277 -0.008520 -0.004329 0.005378 8 H -0.021086 -0.009965 0.004888 0.000044 -0.000081 -0.000228 9 H -0.044255 0.007401 -0.004817 0.000552 -0.001141 0.000082 10 H -0.028793 0.002335 -0.008863 0.002466 0.000812 0.000077 11 C -0.001341 0.266346 -0.013341 -0.004721 0.003432 -0.003621 12 H 0.011048 -0.033465 -0.010793 0.000234 0.000246 -0.000284 13 H 0.009527 -0.031668 0.000909 0.000170 -0.000112 0.000108 14 H -0.008102 -0.018506 0.001919 0.000292 -0.000134 0.000025 15 C -0.069518 0.328618 -0.011326 0.000448 0.000276 -0.006183 16 H -0.003290 -0.044676 0.000650 -0.000039 0.000408 -0.000360 17 H 0.016692 -0.032573 0.000411 0.000033 -0.000056 0.000259 18 H -0.013118 -0.016055 -0.003119 0.000058 0.000375 -0.000653 19 O -0.015834 0.022994 -0.009646 0.000331 0.009498 -0.000155 20 H 0.000593 -0.002353 0.000089 -0.000026 -0.000744 0.000011 21 H -0.003144 -0.003538 0.001154 -0.000056 -0.000500 0.000001 22 O -0.095833 0.313055 -0.000368 -0.000113 0.000119 0.000028 23 H 0.014264 -0.036267 -0.000226 0.000020 0.000004 -0.000027 7 8 9 10 11 12 1 C 0.273521 -0.021086 -0.044255 -0.028793 -0.001341 0.011048 2 C -0.027552 -0.009965 0.007401 0.002335 0.266346 -0.033465 3 C -0.041277 0.004888 -0.004817 -0.008863 -0.013341 -0.010793 4 H -0.008520 0.000044 0.000552 0.002466 -0.004721 0.000234 5 H -0.004329 -0.000081 -0.001141 0.000812 0.003432 0.000246 6 H 0.005378 -0.000228 0.000082 0.000077 -0.003621 -0.000284 7 C 4.832833 0.414808 0.391315 0.408505 -0.001617 0.000638 8 H 0.414808 0.520026 -0.014957 -0.019141 -0.005281 0.000376 9 H 0.391315 -0.014957 0.516046 -0.009863 0.002221 -0.000073 10 H 0.408505 -0.019141 -0.009863 0.519887 -0.003677 0.000267 11 C -0.001617 -0.005281 0.002221 -0.003677 4.956900 0.397725 12 H 0.000638 0.000376 -0.000073 0.000267 0.397725 0.505278 13 H 0.000072 0.000068 -0.000073 0.000172 0.385057 -0.013369 14 H -0.006520 0.001079 0.000180 -0.000450 0.407044 -0.007682 15 C 0.005721 0.000696 0.000662 -0.000224 -0.013035 -0.004727 16 H 0.000431 0.000009 -0.000173 -0.000067 0.005855 -0.000268 17 H -0.000744 -0.000010 -0.000000 0.000022 -0.009306 0.000923 18 H -0.000035 -0.000102 -0.000039 -0.000054 -0.002171 -0.001066 19 O -0.005445 -0.001169 0.016622 0.001009 0.000583 -0.000038 20 H 0.000017 0.000004 0.000439 -0.000003 -0.000048 0.000001 21 H 0.000309 0.000033 -0.000091 -0.000028 0.000117 -0.000013 22 O -0.001707 0.012254 -0.000042 0.000835 -0.033481 0.004003 23 H -0.000912 -0.000638 0.000038 -0.000009 -0.001781 0.000144 13 14 15 16 17 18 1 C 0.009527 -0.008102 -0.069518 -0.003290 0.016692 -0.013118 2 C -0.031668 -0.018506 0.328618 -0.044676 -0.032573 -0.016055 3 C 0.000909 0.001919 -0.011326 0.000650 0.000411 -0.003119 4 H 0.000170 0.000292 0.000448 -0.000039 0.000033 0.000058 5 H -0.000112 -0.000134 0.000276 0.000408 -0.000056 0.000375 6 H 0.000108 0.000025 -0.006183 -0.000360 0.000259 -0.000653 7 C 0.000072 -0.006520 0.005721 0.000431 -0.000744 -0.000035 8 H 0.000068 0.001079 0.000696 0.000009 -0.000010 -0.000102 9 H -0.000073 0.000180 0.000662 -0.000173 -0.000000 -0.000039 10 H 0.000172 -0.000450 -0.000224 -0.000067 0.000022 -0.000054 11 C 0.385057 0.407044 -0.013035 0.005855 -0.009306 -0.002171 12 H -0.013369 -0.007682 -0.004727 -0.000268 0.000923 -0.001066 13 H 0.518444 -0.014890 -0.009896 0.000097 0.002189 -0.000326 14 H -0.014890 0.484876 0.004465 -0.000211 0.000105 -0.000115 15 C -0.009896 0.004465 4.884016 0.405718 0.398258 0.396714 16 H 0.000097 -0.000211 0.405718 0.530391 -0.019170 -0.014198 17 H 0.002189 0.000105 0.398258 -0.019170 0.559342 -0.020318 18 H -0.000326 -0.000115 0.396714 -0.014198 -0.020318 0.569559 19 O -0.000013 -0.000037 -0.020819 0.021679 0.000429 0.000270 20 H 0.000001 0.000001 0.001483 -0.001026 -0.000019 -0.000014 21 H -0.000000 -0.000005 0.002137 -0.001448 -0.000157 0.000027 22 O -0.000859 0.003443 -0.031472 -0.000058 -0.004475 0.005154 23 H 0.001685 -0.000358 -0.009457 -0.000558 0.004532 0.000674 19 20 21 22 23 1 C -0.015834 0.000593 -0.003144 -0.095833 0.014264 2 C 0.022994 -0.002353 -0.003538 0.313055 -0.036267 3 C -0.009646 0.000089 0.001154 -0.000368 -0.000226 4 H 0.000331 -0.000026 -0.000056 -0.000113 0.000020 5 H 0.009498 -0.000744 -0.000500 0.000119 0.000004 6 H -0.000155 0.000011 0.000001 0.000028 -0.000027 7 C -0.005445 0.000017 0.000309 -0.001707 -0.000912 8 H -0.001169 0.000004 0.000033 0.012254 -0.000638 9 H 0.016622 0.000439 -0.000091 -0.000042 0.000038 10 H 0.001009 -0.000003 -0.000028 0.000835 -0.000009 11 C 0.000583 -0.000048 0.000117 -0.033481 -0.001781 12 H -0.000038 0.000001 -0.000013 0.004003 0.000144 13 H -0.000013 0.000001 -0.000000 -0.000859 0.001685 14 H -0.000037 0.000001 -0.000005 0.003443 -0.000358 15 C -0.020819 0.001483 0.002137 -0.031472 -0.009457 16 H 0.021679 -0.001026 -0.001448 -0.000058 -0.000558 17 H 0.000429 -0.000019 -0.000157 -0.004475 0.004532 18 H 0.000270 -0.000014 0.000027 0.005154 0.000674 19 O 7.779760 0.308047 0.306610 -0.003166 -0.000022 20 H 0.308047 0.491910 -0.012351 0.000133 0.000015 21 H 0.306610 -0.012351 0.472032 0.007298 -0.000229 22 O -0.003166 0.000133 0.007298 7.843950 0.332203 23 H -0.000022 0.000015 -0.000229 0.332203 0.471406 Mulliken charges: 1 1 C 0.193567 2 C 0.361090 3 C -0.215982 4 H 0.135519 5 H 0.148716 6 H 0.114802 7 C -0.234892 8 H 0.118373 9 H 0.139967 10 H 0.134786 11 C -0.331859 12 H 0.150894 13 H 0.152706 14 H 0.153583 15 C -0.252555 16 H 0.120304 17 H 0.103635 18 H 0.098551 19 O -0.411488 20 H 0.213840 21 H 0.231845 22 O -0.350900 23 H 0.225497 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193567 2 C 0.361090 3 C 0.183056 7 C 0.158234 11 C 0.125324 15 C 0.069935 19 O 0.034197 22 O -0.125403 Electronic spatial extent (au): = 1106.6875 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2415 Y= 0.5525 Z= -0.2912 Tot= 0.6696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9091 YY= -35.2423 ZZ= -44.5286 XY= -3.1951 XZ= 2.4687 YZ= 2.3030 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3176 YY= 1.9844 ZZ= -7.3019 XY= -3.1951 XZ= 2.4687 YZ= 2.3030 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.7134 YYY= -0.1968 ZZZ= 14.9138 XYY= 6.2587 XXY= 3.9049 XXZ= -4.7672 XZZ= 0.5490 YZZ= 4.7705 YYZ= -4.0219 XYZ= -2.4827 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.0189 YYYY= -400.7172 ZZZZ= -327.4415 XXXY= -3.1946 XXXZ= 17.7625 YYYX= -0.8961 YYYZ= 27.4866 ZZZX= 3.6761 ZZZY= 8.1976 XXYY= -160.7773 XXZZ= -136.9608 YYZZ= -115.3104 XXYZ= 14.8176 YYXZ= 0.4957 ZZXY= 3.2823 N-N= 4.354668389780D+02 E-N=-1.764192880040D+03 KE= 3.860663449248D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.247 -11.891 122.322 -0.724 4.304 110.312 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15649 LenP2D= 32163. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000933151 0.000603550 0.000180416 2 6 0.001619724 0.000348365 -0.000056628 3 6 -0.000868795 0.000277946 0.000074105 4 1 -0.000747925 0.000420291 -0.000118993 5 1 -0.000584848 0.000574698 0.000575510 6 1 -0.000408437 0.000088468 -0.000274599 7 6 -0.001082692 0.000118832 0.000120418 8 1 -0.000502538 -0.000162515 0.000432806 9 1 -0.000782042 0.000619430 -0.000450740 10 1 -0.000792810 0.000193446 0.000334155 11 6 0.000353273 -0.002175249 -0.000145747 12 1 -0.000443092 -0.001969023 -0.000231428 13 1 0.001986094 -0.001222122 -0.000460857 14 1 0.000069624 -0.001491952 0.000275131 15 6 0.000320176 0.000650177 -0.000026290 16 1 0.000251836 0.000919584 -0.000619142 17 1 0.000193396 0.000516318 -0.000021479 18 1 0.000166561 0.000030207 0.000326455 19 8 0.000493555 0.000322697 -0.000114157 20 1 0.000375586 0.000138824 0.000011249 21 1 0.000370714 -0.000050251 0.000128388 22 8 0.000247569 0.000590678 0.000149953 23 1 0.000698223 0.000657599 -0.000088528 ------------------------------------------------------------------- Cartesian Forces: Max 0.002175249 RMS 0.000678426 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 74 Step number 1 out of a maximum of 40 Point Number: 4 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.39968 # OF POINTS ALONG THE PATH = 74 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.003043 0.680951 -0.044564 2 6 0 0.430117 -0.683930 -0.180998 3 6 0 -0.077108 1.327340 1.273298 4 1 0 0.372990 2.318084 1.257539 5 1 0 -1.150009 1.462168 1.449149 6 1 0 0.324773 0.734557 2.085986 7 6 0 -0.266927 1.491431 -1.241673 8 1 0 -0.007444 0.988222 -2.165443 9 1 0 -1.347511 1.665183 -1.234190 10 1 0 0.214935 2.465694 -1.168099 11 6 0 1.988467 -0.119399 -0.250116 12 1 0 2.294568 0.504421 0.584469 13 1 0 2.532568 -1.058206 -0.208965 14 1 0 2.163809 0.382848 -1.194846 15 6 0 0.267302 -1.667400 0.964585 16 1 0 -0.789155 -1.882652 1.110678 17 1 0 0.786015 -2.591529 0.710224 18 1 0 0.690390 -1.299941 1.893870 19 8 0 -2.649469 -0.426666 -0.015764 20 1 0 -3.513209 -0.014641 0.087838 21 1 0 -2.694998 -0.891434 -0.857708 22 8 0 0.081133 -1.229597 -1.414184 23 1 0 0.345721 -2.155506 -1.441086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.436630 0.000000 3 C 1.470035 2.533270 0.000000 4 H 2.124273 3.329375 1.088306 0.000000 5 H 2.042305 3.124086 1.095545 1.757508 0.000000 6 H 2.155372 2.676269 1.083218 1.787794 1.763508 7 C 1.470657 2.518551 2.527456 2.709042 2.832175 8 H 2.143048 2.631649 3.456125 3.691893 3.820388 9 H 2.051321 3.128499 2.831176 3.097599 2.698246 10 H 2.119561 3.307689 2.709532 2.435260 3.117712 11 C 2.150516 1.658894 2.946259 3.290002 3.903702 12 H 2.382841 2.339721 2.603176 2.726693 3.678323 13 H 3.074117 2.135689 3.833842 4.267757 4.760568 14 H 2.465953 2.274114 3.464897 3.600884 4.374590 15 C 2.569624 1.518579 3.030246 3.997634 3.469549 16 H 2.921339 2.142891 3.292036 4.361001 3.381212 17 H 3.448460 2.135386 4.052107 4.957262 4.552654 18 H 2.855505 2.179975 2.806558 3.687244 3.348744 19 O 2.874624 3.094727 3.369757 4.276706 2.821709 20 H 3.586838 4.008745 3.874663 4.681063 3.101426 21 H 3.226922 3.204269 4.039492 4.918112 3.639783 22 O 2.352053 1.392943 3.712887 4.450767 4.118250 23 H 3.180125 1.939196 4.435863 5.224589 4.866028 6 7 8 9 10 6 H 0.000000 7 C 3.463565 0.000000 8 H 4.271928 1.083468 0.000000 9 H 3.832254 1.094489 1.766716 0.000000 10 H 3.687543 1.089400 1.796406 1.756822 0.000000 11 C 2.992405 2.943597 2.979759 3.909205 3.266622 12 H 2.487490 3.297005 3.618749 4.233158 3.353053 13 H 3.654471 3.924833 3.803596 4.850046 4.325418 14 H 3.777514 2.672009 2.454156 3.738355 2.852556 15 C 2.651460 3.889883 4.113987 4.306779 4.651188 16 H 3.006966 4.146168 4.425602 4.289207 5.010902 17 H 3.628817 4.646413 4.659791 5.143178 5.424918 18 H 2.075997 4.305792 4.711761 4.767574 4.876651 19 O 3.822552 3.295217 3.688268 2.748725 4.230654 20 H 4.391355 3.817616 4.286419 3.042994 4.650645 21 H 4.519757 3.423595 3.530754 2.914404 4.453579 22 O 4.021001 2.748618 2.343279 3.233137 3.705892 23 H 4.559950 3.703411 3.245373 4.184197 4.631104 11 12 13 14 15 11 C 0.000000 12 H 1.085993 0.000000 13 H 1.085863 1.768611 0.000000 14 H 1.084210 1.788250 1.784539 0.000000 15 C 2.614232 2.995179 2.622931 3.530353 0.000000 16 H 3.560338 3.935017 3.668108 4.378119 1.088016 17 H 2.911970 3.446223 2.499287 3.791375 1.089852 18 H 2.770444 2.746569 2.806060 3.813517 1.085173 19 O 4.654007 5.066626 5.223953 5.021274 3.317840 20 H 5.513041 5.852037 6.142356 5.833679 4.218123 21 H 4.785400 5.378109 5.270307 5.034428 3.563440 22 O 2.495098 3.449743 2.737053 2.643033 2.425876 23 H 2.874501 3.869895 2.739433 3.131983 2.455942 16 17 18 19 20 16 H 0.000000 17 H 1.773142 0.000000 18 H 1.772568 1.754526 0.000000 19 O 2.617161 4.125075 3.945120 0.000000 20 H 3.457764 5.050846 4.752262 0.962571 0.000000 21 H 2.913639 4.179257 4.381657 0.962784 1.527184 22 O 2.749329 2.620082 3.364427 3.171193 4.080623 23 H 2.806046 2.238774 3.460162 3.740534 4.670359 21 22 23 21 H 0.000000 22 O 2.851478 0.000000 23 H 3.344276 0.963348 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9400075 1.6281176 1.4058333 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.5578164468 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.5233714044 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.61D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000638 0.001585 0.000202 Rot= 1.000000 -0.000006 0.000026 -0.000030 Ang= -0.00 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7328907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 1550. Iteration 1 A*A^-1 deviation from orthogonality is 2.68D-15 for 1558 594. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1550. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 768 614. Error on total polarization charges = 0.00869 SCF Done: E(RB3LYP) = -388.114458712 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20062697D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.46D-01 1.72D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 2.06D-02 1.84D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.08D-04 2.22D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.64D-07 8.85D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.00D-09 2.66D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.41D-12 1.64D-07. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.97D-15 3.63D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17565 -19.14528 -10.31248 -10.30160 -10.22433 Alpha occ. eigenvalues -- -10.21183 -10.20742 -10.19616 -1.08738 -1.02996 Alpha occ. eigenvalues -- -0.90157 -0.80050 -0.75775 -0.73515 -0.68742 Alpha occ. eigenvalues -- -0.59217 -0.54988 -0.53645 -0.53069 -0.50577 Alpha occ. eigenvalues -- -0.48444 -0.46698 -0.45611 -0.43610 -0.43122 Alpha occ. eigenvalues -- -0.42795 -0.42282 -0.41474 -0.40711 -0.39972 Alpha occ. eigenvalues -- -0.37390 -0.33660 -0.32466 Alpha virt. eigenvalues -- -0.12341 -0.00025 0.02874 0.04187 0.05892 Alpha virt. eigenvalues -- 0.06517 0.06652 0.07311 0.08331 0.09209 Alpha virt. eigenvalues -- 0.10224 0.10818 0.11651 0.12216 0.12489 Alpha virt. eigenvalues -- 0.13061 0.13767 0.14276 0.15774 0.17261 Alpha virt. eigenvalues -- 0.18663 0.19278 0.19684 0.20911 0.22683 Alpha virt. eigenvalues -- 0.23456 0.24102 0.26904 0.28842 0.29069 Alpha virt. eigenvalues -- 0.30330 0.30775 0.31797 0.33173 0.35168 Alpha virt. eigenvalues -- 0.35557 0.37801 0.38099 0.39177 0.39470 Alpha virt. eigenvalues -- 0.40116 0.40962 0.41163 0.42418 0.42705 Alpha virt. eigenvalues -- 0.43273 0.44017 0.44600 0.45077 0.45551 Alpha virt. eigenvalues -- 0.46343 0.46407 0.47537 0.48050 0.48617 Alpha virt. eigenvalues -- 0.49981 0.50268 0.52115 0.53640 0.54162 Alpha virt. eigenvalues -- 0.55680 0.57696 0.59428 0.60182 0.61403 Alpha virt. eigenvalues -- 0.61520 0.64227 0.66610 0.69111 0.70137 Alpha virt. eigenvalues -- 0.71441 0.71857 0.74689 0.76070 0.77566 Alpha virt. eigenvalues -- 0.79050 0.79939 0.80918 0.82866 0.85064 Alpha virt. eigenvalues -- 0.85905 0.87361 0.88771 0.89956 0.91347 Alpha virt. eigenvalues -- 0.92310 0.93846 0.95468 0.95978 0.97978 Alpha virt. eigenvalues -- 0.98470 0.99801 1.00624 1.01303 1.01882 Alpha virt. eigenvalues -- 1.03378 1.04714 1.05468 1.07550 1.08183 Alpha virt. eigenvalues -- 1.09897 1.11058 1.11461 1.13192 1.15687 Alpha virt. eigenvalues -- 1.16218 1.18107 1.19565 1.20188 1.20330 Alpha virt. eigenvalues -- 1.22387 1.24228 1.24854 1.26023 1.26934 Alpha virt. eigenvalues -- 1.28131 1.30255 1.31307 1.33432 1.33984 Alpha virt. eigenvalues -- 1.35076 1.36185 1.39324 1.40460 1.40943 Alpha virt. eigenvalues -- 1.41565 1.42921 1.44045 1.45275 1.45482 Alpha virt. eigenvalues -- 1.46028 1.47038 1.48457 1.48936 1.50903 Alpha virt. eigenvalues -- 1.51204 1.52043 1.53264 1.54841 1.55273 Alpha virt. eigenvalues -- 1.57261 1.59033 1.59263 1.59709 1.63023 Alpha virt. eigenvalues -- 1.64543 1.71486 1.73428 1.74135 1.75693 Alpha virt. eigenvalues -- 1.78645 1.80410 1.83149 1.84698 1.86784 Alpha virt. eigenvalues -- 1.89194 1.91485 1.94149 1.95338 1.96325 Alpha virt. eigenvalues -- 1.98382 1.99955 2.04140 2.04350 2.05561 Alpha virt. eigenvalues -- 2.09751 2.12678 2.15863 2.18793 2.19794 Alpha virt. eigenvalues -- 2.23141 2.26850 2.29972 2.33322 2.33634 Alpha virt. eigenvalues -- 2.37608 2.40904 2.43929 2.44496 2.46366 Alpha virt. eigenvalues -- 2.49062 2.50114 2.51935 2.53275 2.57014 Alpha virt. eigenvalues -- 2.58263 2.58886 2.59971 2.60956 2.63819 Alpha virt. eigenvalues -- 2.66219 2.68472 2.69958 2.70601 2.73217 Alpha virt. eigenvalues -- 2.74299 2.75121 2.76270 2.78073 2.79653 Alpha virt. eigenvalues -- 2.81410 2.82557 2.83483 2.84722 2.87591 Alpha virt. eigenvalues -- 2.89680 2.91803 2.92409 2.93144 2.95213 Alpha virt. eigenvalues -- 2.96399 2.96851 2.98834 2.99650 3.00433 Alpha virt. eigenvalues -- 3.01705 3.02132 3.03430 3.04600 3.07211 Alpha virt. eigenvalues -- 3.07724 3.08585 3.10075 3.11130 3.11715 Alpha virt. eigenvalues -- 3.13744 3.14695 3.15263 3.16742 3.16900 Alpha virt. eigenvalues -- 3.19828 3.21448 3.22926 3.23897 3.26761 Alpha virt. eigenvalues -- 3.28112 3.28835 3.30338 3.30965 3.31624 Alpha virt. eigenvalues -- 3.32757 3.33551 3.34220 3.35183 3.35407 Alpha virt. eigenvalues -- 3.37961 3.38502 3.40375 3.41663 3.42298 Alpha virt. eigenvalues -- 3.43307 3.43810 3.46327 3.48154 3.49045 Alpha virt. eigenvalues -- 3.49741 3.50707 3.51796 3.53009 3.54798 Alpha virt. eigenvalues -- 3.56288 3.57911 3.58501 3.59129 3.62643 Alpha virt. eigenvalues -- 3.63506 3.64805 3.65251 3.66539 3.68683 Alpha virt. eigenvalues -- 3.69017 3.69646 3.70027 3.71937 3.74388 Alpha virt. eigenvalues -- 3.75441 3.78561 3.81535 3.82523 3.84449 Alpha virt. eigenvalues -- 3.86504 3.88352 3.88604 3.90526 3.90559 Alpha virt. eigenvalues -- 3.92921 3.93584 3.94660 3.95628 3.96547 Alpha virt. eigenvalues -- 3.98739 3.99445 4.00065 4.01465 4.01691 Alpha virt. eigenvalues -- 4.04233 4.05023 4.05776 4.07258 4.07505 Alpha virt. eigenvalues -- 4.08143 4.09638 4.10051 4.10571 4.11277 Alpha virt. eigenvalues -- 4.12960 4.14068 4.15197 4.15761 4.17063 Alpha virt. eigenvalues -- 4.17423 4.18315 4.19250 4.20479 4.21459 Alpha virt. eigenvalues -- 4.22838 4.23997 4.26192 4.29253 4.30477 Alpha virt. eigenvalues -- 4.32387 4.34857 4.36640 4.38908 4.40795 Alpha virt. eigenvalues -- 4.42642 4.44750 4.46159 4.46737 4.48948 Alpha virt. eigenvalues -- 4.51122 4.52109 4.54607 4.56552 4.59781 Alpha virt. eigenvalues -- 4.60085 4.63193 4.64301 4.65307 4.66708 Alpha virt. eigenvalues -- 4.67445 4.71108 4.71904 4.73365 4.73827 Alpha virt. eigenvalues -- 4.75196 4.76847 4.80436 4.82071 4.84581 Alpha virt. eigenvalues -- 4.86503 4.88389 4.99150 5.01576 5.04869 Alpha virt. eigenvalues -- 5.06053 5.08100 5.09816 5.11614 5.16241 Alpha virt. eigenvalues -- 5.16533 5.20075 5.20266 5.21722 5.23178 Alpha virt. eigenvalues -- 5.24141 5.26475 5.27627 5.29812 5.30162 Alpha virt. eigenvalues -- 5.31935 5.32196 5.33183 5.33517 5.35413 Alpha virt. eigenvalues -- 5.37848 5.39022 5.40282 5.41306 5.42063 Alpha virt. eigenvalues -- 5.46193 5.46950 5.53219 5.53827 5.57717 Alpha virt. eigenvalues -- 5.58973 5.59982 5.61214 5.64470 5.64748 Alpha virt. eigenvalues -- 5.67417 5.68190 5.69921 5.72541 5.73319 Alpha virt. eigenvalues -- 5.83679 5.90039 6.08368 6.11409 6.39878 Alpha virt. eigenvalues -- 6.43533 6.48386 6.53425 6.56062 6.60511 Alpha virt. eigenvalues -- 6.66006 6.72366 6.74355 6.75648 6.86696 Alpha virt. eigenvalues -- 6.92089 7.06889 7.36833 7.39430 7.39471 Alpha virt. eigenvalues -- 7.49162 7.66754 22.77951 22.91094 23.57401 Alpha virt. eigenvalues -- 23.61542 23.74815 23.83392 43.73631 44.29731 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.375930 0.199698 0.296279 -0.021017 -0.032707 -0.040597 2 C 0.199698 4.768152 -0.027608 -0.001233 0.004292 0.007064 3 C 0.296279 -0.027608 4.813504 0.409093 0.386639 0.427406 4 H -0.021017 -0.001233 0.409093 0.515530 -0.011830 -0.019571 5 H -0.032707 0.004292 0.386639 -0.011830 0.508762 -0.013153 6 H -0.040597 0.007064 0.427406 -0.019571 -0.013153 0.528686 7 C 0.275452 -0.026795 -0.040247 -0.008160 -0.004544 0.005240 8 H -0.022665 -0.009068 0.004684 0.000042 -0.000074 -0.000222 9 H -0.041161 0.006731 -0.004719 0.000638 -0.001366 0.000085 10 H -0.028461 0.001786 -0.008693 0.002226 0.000902 0.000074 11 C -0.007384 0.277362 -0.012595 -0.004345 0.003137 -0.003500 12 H 0.010823 -0.034943 -0.010491 0.000088 0.000260 -0.000232 13 H 0.010049 -0.032688 0.000811 0.000155 -0.000098 0.000090 14 H -0.007740 -0.019986 0.001791 0.000289 -0.000128 0.000025 15 C -0.066945 0.327944 -0.011183 0.000487 0.000150 -0.006114 16 H -0.003604 -0.043811 0.000593 -0.000037 0.000377 -0.000345 17 H 0.016401 -0.032967 0.000404 0.000031 -0.000046 0.000247 18 H -0.013772 -0.015156 -0.002856 0.000054 0.000378 -0.000747 19 O -0.013287 0.021411 -0.009486 0.000344 0.009182 -0.000162 20 H 0.000424 -0.002271 0.000062 -0.000028 -0.000707 0.000011 21 H -0.003140 -0.003511 0.001166 -0.000057 -0.000495 0.000002 22 O -0.094571 0.307138 -0.000396 -0.000112 0.000107 0.000029 23 H 0.013942 -0.035733 -0.000241 0.000020 0.000007 -0.000028 7 8 9 10 11 12 1 C 0.275452 -0.022665 -0.041161 -0.028461 -0.007384 0.010823 2 C -0.026795 -0.009068 0.006731 0.001786 0.277362 -0.034943 3 C -0.040247 0.004684 -0.004719 -0.008693 -0.012595 -0.010491 4 H -0.008160 0.000042 0.000638 0.002226 -0.004345 0.000088 5 H -0.004544 -0.000074 -0.001366 0.000902 0.003137 0.000260 6 H 0.005240 -0.000222 0.000085 0.000074 -0.003500 -0.000232 7 C 4.829396 0.415650 0.389243 0.407494 -0.001646 0.000629 8 H 0.415650 0.518186 -0.014657 -0.018962 -0.005123 0.000391 9 H 0.389243 -0.014657 0.513155 -0.009096 0.001992 -0.000059 10 H 0.407494 -0.018962 -0.009096 0.517993 -0.003309 0.000224 11 C -0.001646 -0.005123 0.001992 -0.003309 4.949554 0.398893 12 H 0.000629 0.000391 -0.000059 0.000224 0.398893 0.509310 13 H 0.000035 0.000049 -0.000064 0.000154 0.386692 -0.013575 14 H -0.006252 0.001140 0.000170 -0.000474 0.407438 -0.008019 15 C 0.005533 0.000732 0.000589 -0.000216 -0.015126 -0.005133 16 H 0.000444 0.000011 -0.000180 -0.000068 0.005936 -0.000267 17 H -0.000734 -0.000012 0.000003 0.000021 -0.009370 0.000919 18 H -0.000069 -0.000108 -0.000037 -0.000054 -0.002590 -0.001011 19 O -0.005498 -0.001159 0.016257 0.001044 0.000645 -0.000038 20 H 0.000049 0.000001 0.000472 -0.000005 -0.000050 0.000001 21 H 0.000331 0.000029 -0.000108 -0.000028 0.000106 -0.000014 22 O -0.002381 0.012737 -0.000123 0.000872 -0.033694 0.004223 23 H -0.000855 -0.000673 0.000048 -0.000012 -0.001818 0.000143 13 14 15 16 17 18 1 C 0.010049 -0.007740 -0.066945 -0.003604 0.016401 -0.013772 2 C -0.032688 -0.019986 0.327944 -0.043811 -0.032967 -0.015156 3 C 0.000811 0.001791 -0.011183 0.000593 0.000404 -0.002856 4 H 0.000155 0.000289 0.000487 -0.000037 0.000031 0.000054 5 H -0.000098 -0.000128 0.000150 0.000377 -0.000046 0.000378 6 H 0.000090 0.000025 -0.006114 -0.000345 0.000247 -0.000747 7 C 0.000035 -0.006252 0.005533 0.000444 -0.000734 -0.000069 8 H 0.000049 0.001140 0.000732 0.000011 -0.000012 -0.000108 9 H -0.000064 0.000170 0.000589 -0.000180 0.000003 -0.000037 10 H 0.000154 -0.000474 -0.000216 -0.000068 0.000021 -0.000054 11 C 0.386692 0.407438 -0.015126 0.005936 -0.009370 -0.002590 12 H -0.013575 -0.008019 -0.005133 -0.000267 0.000919 -0.001011 13 H 0.522465 -0.015356 -0.009646 0.000085 0.002336 -0.000247 14 H -0.015356 0.488539 0.004864 -0.000222 0.000090 -0.000137 15 C -0.009646 0.004864 4.886365 0.406187 0.398586 0.396170 16 H 0.000085 -0.000222 0.406187 0.530464 -0.019232 -0.014305 17 H 0.002336 0.000090 0.398586 -0.019232 0.560179 -0.020286 18 H -0.000247 -0.000137 0.396170 -0.014305 -0.020286 0.571036 19 O -0.000013 -0.000039 -0.021146 0.021733 0.000430 0.000293 20 H 0.000001 0.000000 0.001505 -0.001026 -0.000019 -0.000014 21 H -0.000001 -0.000004 0.002165 -0.001441 -0.000157 0.000026 22 O -0.000775 0.003315 -0.030994 -0.000074 -0.004491 0.005228 23 H 0.001698 -0.000393 -0.009068 -0.000567 0.004482 0.000660 19 20 21 22 23 1 C -0.013287 0.000424 -0.003140 -0.094571 0.013942 2 C 0.021411 -0.002271 -0.003511 0.307138 -0.035733 3 C -0.009486 0.000062 0.001166 -0.000396 -0.000241 4 H 0.000344 -0.000028 -0.000057 -0.000112 0.000020 5 H 0.009182 -0.000707 -0.000495 0.000107 0.000007 6 H -0.000162 0.000011 0.000002 0.000029 -0.000028 7 C -0.005498 0.000049 0.000331 -0.002381 -0.000855 8 H -0.001159 0.000001 0.000029 0.012737 -0.000673 9 H 0.016257 0.000472 -0.000108 -0.000123 0.000048 10 H 0.001044 -0.000005 -0.000028 0.000872 -0.000012 11 C 0.000645 -0.000050 0.000106 -0.033694 -0.001818 12 H -0.000038 0.000001 -0.000014 0.004223 0.000143 13 H -0.000013 0.000001 -0.000001 -0.000775 0.001698 14 H -0.000039 0.000000 -0.000004 0.003315 -0.000393 15 C -0.021146 0.001505 0.002165 -0.030994 -0.009068 16 H 0.021733 -0.001026 -0.001441 -0.000074 -0.000567 17 H 0.000430 -0.000019 -0.000157 -0.004491 0.004482 18 H 0.000293 -0.000014 0.000026 0.005228 0.000660 19 O 7.779372 0.308236 0.306597 -0.003090 -0.000016 20 H 0.308236 0.491173 -0.012385 0.000143 0.000014 21 H 0.306597 -0.012385 0.471351 0.007415 -0.000240 22 O -0.003090 0.000143 0.007415 7.854265 0.332133 23 H -0.000016 0.000014 -0.000240 0.332133 0.472669 Mulliken charges: 1 1 C 0.198051 2 C 0.364192 3 C -0.213918 4 H 0.137393 5 H 0.150955 6 H 0.115711 7 C -0.232315 8 H 0.119069 9 H 0.142185 10 H 0.136589 11 C -0.331207 12 H 0.147879 13 H 0.147842 14 H 0.151087 15 C -0.255706 16 H 0.119347 17 H 0.103186 18 H 0.097543 19 O -0.411611 20 H 0.214411 21 H 0.232392 22 O -0.356904 23 H 0.223830 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198051 2 C 0.364192 3 C 0.190141 7 C 0.165528 11 C 0.115600 15 C 0.064370 19 O 0.035191 22 O -0.133074 APT charges: 1 1 C 0.246201 2 C 0.141405 3 C -0.985927 4 H 0.491421 5 H 0.370681 6 H 0.328571 7 C -1.037573 8 H 0.351507 9 H 0.365366 10 H 0.487983 11 C -1.054060 12 H 0.343963 13 H 0.461344 14 H 0.398873 15 C -1.005191 16 H 0.290429 17 H 0.463600 18 H 0.327960 19 O -1.142599 20 H 0.746671 21 H 0.421384 22 O -0.664198 23 H 0.652189 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.246201 2 C 0.141405 3 C 0.204745 7 C 0.167283 11 C 0.150120 15 C 0.076799 19 O 0.025456 22 O -0.012009 Electronic spatial extent (au): = 1106.1254 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0890 Y= 0.7687 Z= -0.2450 Tot= 0.8117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9567 YY= -35.1845 ZZ= -44.5238 XY= -3.2933 XZ= 2.4638 YZ= 2.2870 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2649 YY= 2.0372 ZZ= -7.3022 XY= -3.2933 XZ= 2.4638 YZ= 2.2870 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.5091 YYY= 0.9138 ZZZ= 15.0652 XYY= 6.0506 XXY= 3.8522 XXZ= -4.7077 XZZ= 0.3541 YZZ= 5.1840 YYZ= -3.9740 XYZ= -2.4362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.9161 YYYY= -399.7632 ZZZZ= -327.2662 XXXY= -1.5547 XXXZ= 17.6935 YYYX= 0.8086 YYYZ= 27.1043 ZZZX= 3.7989 ZZZY= 7.9756 XXYY= -160.4578 XXZZ= -137.0940 YYZZ= -115.0447 XXYZ= 14.7587 YYXZ= 0.5051 ZZXY= 3.6564 N-N= 4.355233714044D+02 E-N=-1.764329493283D+03 KE= 3.860699796270D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.549 -12.011 121.973 -0.666 4.153 110.719 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15652 LenP2D= 32171. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000720467 0.000479753 0.000148091 2 6 0.001269661 0.000243828 -0.000068209 3 6 -0.000861956 0.000257647 0.000087712 4 1 -0.000823294 0.000406359 -0.000120402 5 1 -0.000590558 0.000506885 0.000492662 6 1 -0.000430493 0.000159113 -0.000197968 7 6 -0.001088521 0.000099404 0.000104164 8 1 -0.000572273 -0.000108121 0.000375869 9 1 -0.000789548 0.000537872 -0.000357190 10 1 -0.000867971 0.000181121 0.000315907 11 6 0.000530940 -0.001854265 -0.000163760 12 1 -0.000085931 -0.001898809 -0.000099368 13 1 0.001634643 -0.001283901 -0.000477497 14 1 0.000297076 -0.001398180 0.000208632 15 6 0.000240928 0.000580588 0.000000861 16 1 0.000196465 0.000886786 -0.000536490 17 1 0.000146221 0.000474330 0.000002796 18 1 0.000132109 0.000102767 0.000267433 19 8 0.000574041 0.000340924 -0.000126447 20 1 0.000479450 0.000164513 0.000013430 21 1 0.000447591 -0.000053321 0.000155104 22 8 0.000154317 0.000500257 0.000161699 23 1 0.000727569 0.000674451 -0.000187028 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898809 RMS 0.000625041 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 75 Step number 1 out of a maximum of 40 Point Number: 5 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 0.49958 # OF POINTS ALONG THE PATH = 75 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006463 0.685012 -0.043056 2 6 0 0.443778 -0.678507 -0.180785 3 6 0 -0.084202 1.330122 1.273711 4 1 0 0.363898 2.322045 1.256428 5 1 0 -1.156615 1.466687 1.453413 6 1 0 0.320070 0.736673 2.084567 7 6 0 -0.276156 1.492566 -1.240272 8 1 0 -0.013993 0.987466 -2.162111 9 1 0 -1.356318 1.669912 -1.236918 10 1 0 0.205282 2.467313 -1.165175 11 6 0 1.992991 -0.138630 -0.251511 12 1 0 2.295805 0.485219 0.584313 13 1 0 2.547780 -1.072021 -0.214079 14 1 0 2.168291 0.369281 -1.193437 15 6 0 0.269694 -1.662131 0.964812 16 1 0 -0.787818 -1.873804 1.105774 17 1 0 0.787166 -2.586976 0.710544 18 1 0 0.691568 -1.298350 1.896323 19 8 0 -2.642938 -0.422882 -0.016821 20 1 0 -3.507539 -0.012751 0.087940 21 1 0 -2.689859 -0.892144 -0.856210 22 8 0 0.081865 -1.225273 -1.413693 23 1 0 0.353712 -2.148826 -1.443756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.442523 0.000000 3 C 1.468361 2.535531 0.000000 4 H 2.122664 3.327954 1.088578 0.000000 5 H 2.042862 3.135877 1.095907 1.755677 0.000000 6 H 2.153154 2.673922 1.083100 1.789173 1.764051 7 C 1.469083 2.520789 2.526528 2.707622 2.834046 8 H 2.140545 2.628816 3.453580 3.689216 3.821944 9 H 2.053641 3.141788 2.834959 3.098579 2.705376 10 H 2.116739 3.304858 2.706505 2.431136 3.116571 11 C 2.172477 1.642112 2.966187 3.314022 3.924771 12 H 2.394566 2.317248 2.617932 2.749169 3.692942 13 H 3.104927 2.140744 3.861495 4.295511 4.790419 14 H 2.480447 2.257714 3.476171 3.615378 4.389205 15 C 2.569269 1.519939 3.028901 3.995944 3.473125 16 H 2.911677 2.144947 3.284573 4.353653 3.378720 17 H 3.450169 2.134159 4.052172 4.957381 4.556570 18 H 2.860448 2.181739 2.810397 3.691083 3.355202 19 O 2.859915 3.101619 3.359408 4.265776 2.818016 20 H 3.572333 4.016012 3.863754 4.669546 3.095173 21 H 3.217026 3.212712 4.032924 4.911179 3.639956 22 O 2.352794 1.396422 3.712110 4.448882 4.123200 23 H 3.181560 1.940372 4.436156 5.223005 4.873050 6 7 8 9 10 6 H 0.000000 7 C 3.461418 0.000000 8 H 4.267174 1.083348 0.000000 9 H 3.835814 1.094629 1.767358 0.000000 10 H 3.683628 1.089749 1.797752 1.754875 0.000000 11 C 3.003677 2.964368 2.991065 3.931885 3.289624 12 H 2.493495 3.310414 3.623571 4.249515 3.370414 13 H 3.676661 3.950291 3.820863 4.879178 4.349571 14 H 3.781033 2.690592 2.466342 3.757180 2.873316 15 C 2.647763 3.887476 4.108344 4.312081 4.646859 16 H 3.000006 4.134995 4.411887 4.285945 4.998875 17 H 3.626673 4.645321 4.655173 5.148614 5.422430 18 H 2.077201 4.308588 4.711015 4.777197 4.877444 19 O 3.813111 3.281377 3.674603 2.742957 4.217143 20 H 4.381637 3.804204 4.274112 3.035516 4.637461 21 H 4.512304 3.414720 3.521161 2.913314 4.445587 22 O 4.017934 2.746799 2.337848 3.237548 3.702997 23 H 4.558103 3.701065 3.238451 4.189242 4.626919 11 12 13 14 15 11 C 0.000000 12 H 1.086041 0.000000 13 H 1.086467 1.768027 0.000000 14 H 1.084403 1.786084 1.783397 0.000000 15 C 2.601970 2.976746 2.632050 3.519850 0.000000 16 H 3.547668 3.917351 3.675742 4.365362 1.087662 17 H 2.893780 3.424954 2.499955 3.777844 1.089847 18 H 2.766196 2.734239 2.819671 3.808979 1.085369 19 O 4.650561 5.057390 5.234868 5.015962 3.314026 20 H 5.512432 5.845781 6.154686 5.831202 4.213888 21 H 4.781478 5.369272 5.279920 5.030560 3.559208 22 O 2.486738 3.437927 2.746506 2.635202 2.425574 23 H 2.854746 3.850063 2.735973 3.113875 2.458685 16 17 18 19 20 16 H 0.000000 17 H 1.773526 0.000000 18 H 1.773329 1.753787 0.000000 19 O 2.608998 4.120434 3.942778 0.000000 20 H 3.449114 5.045668 4.749265 0.962661 0.000000 21 H 2.903584 4.173353 4.378983 0.962799 1.527531 22 O 2.743111 2.619936 3.366494 3.165381 4.075406 23 H 2.806926 2.240729 3.463175 3.740981 4.670993 21 22 23 21 H 0.000000 22 O 2.846791 0.000000 23 H 3.344815 0.963200 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9448638 1.6267849 1.4069191 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6040154696 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.5695348591 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32174. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 4.85D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000684 0.001530 0.000222 Rot= 1.000000 0.000010 0.000011 -0.000013 Ang= 0.00 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7300800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1551. Iteration 1 A*A^-1 deviation from orthogonality is 3.83D-15 for 1248 620. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1551. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1223 83. Error on total polarization charges = 0.00869 SCF Done: E(RB3LYP) = -388.114940374 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19845238D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17371 -19.14580 -10.31491 -10.29959 -10.22169 Alpha occ. eigenvalues -- -10.21279 -10.20825 -10.19534 -1.08504 -1.03040 Alpha occ. eigenvalues -- -0.90126 -0.80133 -0.75846 -0.73439 -0.68637 Alpha occ. eigenvalues -- -0.59093 -0.55030 -0.53639 -0.53063 -0.50609 Alpha occ. eigenvalues -- -0.48327 -0.46579 -0.45668 -0.43644 -0.43201 Alpha occ. eigenvalues -- -0.42817 -0.42349 -0.41443 -0.40633 -0.39899 Alpha occ. eigenvalues -- -0.37341 -0.33701 -0.32405 Alpha virt. eigenvalues -- -0.12805 -0.00017 0.02881 0.04215 0.05918 Alpha virt. eigenvalues -- 0.06553 0.06873 0.07416 0.08379 0.09259 Alpha virt. eigenvalues -- 0.10323 0.10843 0.11616 0.12272 0.12515 Alpha virt. eigenvalues -- 0.12993 0.13791 0.14261 0.15731 0.17218 Alpha virt. eigenvalues -- 0.18596 0.19240 0.19689 0.20993 0.22787 Alpha virt. eigenvalues -- 0.23488 0.24120 0.26965 0.28783 0.29079 Alpha virt. eigenvalues -- 0.30404 0.30833 0.31843 0.33226 0.35120 Alpha virt. eigenvalues -- 0.35595 0.37789 0.38093 0.39114 0.39505 Alpha virt. eigenvalues -- 0.40105 0.40945 0.41168 0.42309 0.42689 Alpha virt. eigenvalues -- 0.43314 0.43972 0.44466 0.45103 0.45496 Alpha virt. eigenvalues -- 0.46299 0.46507 0.47647 0.48062 0.48581 Alpha virt. eigenvalues -- 0.49853 0.50289 0.52090 0.53652 0.54128 Alpha virt. eigenvalues -- 0.55685 0.57745 0.59435 0.60241 0.61085 Alpha virt. eigenvalues -- 0.61636 0.64164 0.66530 0.69222 0.70213 Alpha virt. eigenvalues -- 0.71462 0.71829 0.74839 0.76191 0.77578 Alpha virt. eigenvalues -- 0.78997 0.79928 0.81106 0.82909 0.85123 Alpha virt. eigenvalues -- 0.85997 0.87285 0.88926 0.89994 0.91328 Alpha virt. eigenvalues -- 0.92404 0.94034 0.95548 0.95903 0.97888 Alpha virt. eigenvalues -- 0.98506 0.99785 1.00234 1.01143 1.01857 Alpha virt. eigenvalues -- 1.03464 1.04865 1.05440 1.07591 1.07994 Alpha virt. eigenvalues -- 1.09850 1.11089 1.11454 1.13164 1.15648 Alpha virt. eigenvalues -- 1.16236 1.17898 1.19365 1.20125 1.20338 Alpha virt. eigenvalues -- 1.22315 1.24246 1.24897 1.26063 1.27039 Alpha virt. eigenvalues -- 1.27982 1.30389 1.31320 1.33452 1.33799 Alpha virt. eigenvalues -- 1.35074 1.36169 1.39488 1.40614 1.40884 Alpha virt. eigenvalues -- 1.41550 1.42975 1.43988 1.45276 1.45645 Alpha virt. eigenvalues -- 1.45957 1.46883 1.48371 1.48891 1.50936 Alpha virt. eigenvalues -- 1.51215 1.52002 1.53374 1.54803 1.55409 Alpha virt. eigenvalues -- 1.57429 1.59112 1.59230 1.59576 1.63346 Alpha virt. eigenvalues -- 1.64630 1.71521 1.73431 1.74421 1.75990 Alpha virt. eigenvalues -- 1.78907 1.80427 1.83316 1.84873 1.86772 Alpha virt. eigenvalues -- 1.89398 1.91630 1.94441 1.95605 1.96460 Alpha virt. eigenvalues -- 1.98368 2.00113 2.03930 2.04562 2.05474 Alpha virt. eigenvalues -- 2.09759 2.12427 2.15793 2.18646 2.19984 Alpha virt. eigenvalues -- 2.23266 2.26656 2.30218 2.33213 2.33652 Alpha virt. eigenvalues -- 2.37617 2.41052 2.43806 2.44531 2.47127 Alpha virt. eigenvalues -- 2.48890 2.50223 2.52013 2.53109 2.56872 Alpha virt. eigenvalues -- 2.58249 2.59050 2.60092 2.60802 2.63618 Alpha virt. eigenvalues -- 2.66405 2.68289 2.70017 2.70495 2.73097 Alpha virt. eigenvalues -- 2.74110 2.75394 2.76383 2.78241 2.79198 Alpha virt. eigenvalues -- 2.81304 2.82334 2.83585 2.84687 2.87443 Alpha virt. eigenvalues -- 2.89482 2.91239 2.92234 2.93177 2.95318 Alpha virt. eigenvalues -- 2.96314 2.96940 2.98865 2.99519 3.00243 Alpha virt. eigenvalues -- 3.01725 3.02075 3.03413 3.04572 3.07247 Alpha virt. eigenvalues -- 3.07622 3.09065 3.09994 3.10948 3.11383 Alpha virt. eigenvalues -- 3.13846 3.14590 3.15538 3.16578 3.17255 Alpha virt. eigenvalues -- 3.19648 3.21404 3.22675 3.24020 3.26562 Alpha virt. eigenvalues -- 3.28001 3.28862 3.30279 3.30925 3.31733 Alpha virt. eigenvalues -- 3.32689 3.33452 3.34121 3.35018 3.35441 Alpha virt. eigenvalues -- 3.37985 3.38511 3.40368 3.41548 3.42284 Alpha virt. eigenvalues -- 3.43249 3.43641 3.46234 3.48021 3.49035 Alpha virt. eigenvalues -- 3.49676 3.50608 3.52114 3.53410 3.54495 Alpha virt. eigenvalues -- 3.56271 3.57617 3.58325 3.58818 3.63004 Alpha virt. eigenvalues -- 3.63558 3.64720 3.65973 3.66453 3.68445 Alpha virt. eigenvalues -- 3.69252 3.69924 3.70230 3.71942 3.74414 Alpha virt. eigenvalues -- 3.75608 3.78456 3.81592 3.82303 3.84341 Alpha virt. eigenvalues -- 3.86515 3.88215 3.88664 3.90475 3.90804 Alpha virt. eigenvalues -- 3.92912 3.93598 3.94502 3.95555 3.96768 Alpha virt. eigenvalues -- 3.98783 3.99413 3.99906 4.01554 4.01829 Alpha virt. eigenvalues -- 4.04394 4.05144 4.05837 4.07393 4.07559 Alpha virt. eigenvalues -- 4.08237 4.09635 4.09984 4.10624 4.11325 Alpha virt. eigenvalues -- 4.12950 4.14500 4.15184 4.15745 4.17062 Alpha virt. eigenvalues -- 4.17376 4.18121 4.19527 4.20686 4.21479 Alpha virt. eigenvalues -- 4.22788 4.24010 4.26375 4.29156 4.30347 Alpha virt. eigenvalues -- 4.32209 4.35085 4.36893 4.38922 4.40781 Alpha virt. eigenvalues -- 4.42762 4.44521 4.46064 4.47289 4.49218 Alpha virt. eigenvalues -- 4.51101 4.52502 4.54783 4.56938 4.59869 Alpha virt. eigenvalues -- 4.60065 4.63158 4.64284 4.65398 4.66807 Alpha virt. eigenvalues -- 4.67684 4.71251 4.71812 4.73487 4.73877 Alpha virt. eigenvalues -- 4.75267 4.76783 4.80266 4.81829 4.84383 Alpha virt. eigenvalues -- 4.86309 4.88193 4.99244 5.01713 5.04902 Alpha virt. eigenvalues -- 5.06037 5.08025 5.09671 5.11875 5.16278 Alpha virt. eigenvalues -- 5.16827 5.19676 5.20717 5.21554 5.22814 Alpha virt. eigenvalues -- 5.24147 5.26709 5.27795 5.29791 5.30282 Alpha virt. eigenvalues -- 5.31689 5.32339 5.33315 5.33549 5.35604 Alpha virt. eigenvalues -- 5.38061 5.38828 5.40039 5.40922 5.42155 Alpha virt. eigenvalues -- 5.46067 5.47251 5.53317 5.53678 5.57517 Alpha virt. eigenvalues -- 5.58918 5.60060 5.61495 5.64359 5.64862 Alpha virt. eigenvalues -- 5.67131 5.67901 5.70147 5.72165 5.73300 Alpha virt. eigenvalues -- 5.82820 5.90126 6.07768 6.11305 6.39849 Alpha virt. eigenvalues -- 6.43563 6.48610 6.53436 6.56139 6.60555 Alpha virt. eigenvalues -- 6.66207 6.72407 6.74166 6.75596 6.86801 Alpha virt. eigenvalues -- 6.92279 7.07022 7.36783 7.39298 7.39429 Alpha virt. eigenvalues -- 7.49140 7.66752 22.77133 22.89282 23.57202 Alpha virt. eigenvalues -- 23.60844 23.74730 23.82433 43.73897 44.29852 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.361669 0.205350 0.295615 -0.020817 -0.030550 -0.041308 2 C 0.205350 4.759943 -0.025817 -0.001420 0.004087 0.007311 3 C 0.295615 -0.025817 4.810437 0.408079 0.385315 0.428015 4 H -0.020817 -0.001420 0.408079 0.513770 -0.011164 -0.019400 5 H -0.030550 0.004087 0.385315 -0.011164 0.506419 -0.013068 6 H -0.041308 0.007311 0.428015 -0.019400 -0.013068 0.527484 7 C 0.277180 -0.026331 -0.039655 -0.007901 -0.004712 0.005156 8 H -0.023789 -0.008587 0.004556 0.000039 -0.000068 -0.000218 9 H -0.038709 0.006151 -0.004652 0.000709 -0.001527 0.000087 10 H -0.028365 0.001530 -0.008618 0.002023 0.000976 0.000070 11 C -0.011799 0.285706 -0.011782 -0.004002 0.002870 -0.003373 12 H 0.010217 -0.035764 -0.010111 -0.000015 0.000262 -0.000171 13 H 0.010348 -0.033185 0.000714 0.000142 -0.000086 0.000072 14 H -0.007305 -0.021386 0.001689 0.000283 -0.000122 0.000026 15 C -0.064698 0.327399 -0.011145 0.000512 0.000042 -0.005991 16 H -0.003807 -0.043226 0.000553 -0.000035 0.000350 -0.000335 17 H 0.016118 -0.033109 0.000405 0.000030 -0.000039 0.000235 18 H -0.014127 -0.014714 -0.002673 0.000053 0.000382 -0.000828 19 O -0.011382 0.020356 -0.009462 0.000358 0.008916 -0.000166 20 H 0.000296 -0.002226 0.000044 -0.000029 -0.000680 0.000010 21 H -0.003116 -0.003505 0.001186 -0.000058 -0.000489 0.000003 22 O -0.093382 0.301966 -0.000407 -0.000110 0.000096 0.000031 23 H 0.013663 -0.035229 -0.000258 0.000019 0.000009 -0.000029 7 8 9 10 11 12 1 C 0.277180 -0.023789 -0.038709 -0.028365 -0.011799 0.010217 2 C -0.026331 -0.008587 0.006151 0.001530 0.285706 -0.035764 3 C -0.039655 0.004556 -0.004652 -0.008618 -0.011782 -0.010111 4 H -0.007901 0.000039 0.000709 0.002023 -0.004002 -0.000015 5 H -0.004712 -0.000068 -0.001527 0.000976 0.002870 0.000262 6 H 0.005156 -0.000218 0.000087 0.000070 -0.003373 -0.000171 7 C 4.826636 0.416189 0.387842 0.406559 -0.001524 0.000659 8 H 0.416189 0.516847 -0.014425 -0.018816 -0.004909 0.000399 9 H 0.387842 -0.014425 0.510715 -0.008512 0.001794 -0.000048 10 H 0.406559 -0.018816 -0.008512 0.516607 -0.002997 0.000189 11 C -0.001524 -0.004909 0.001794 -0.002997 4.942437 0.399778 12 H 0.000659 0.000399 -0.000048 0.000189 0.399778 0.512911 13 H -0.000007 0.000029 -0.000056 0.000140 0.388003 -0.013796 14 H -0.005999 0.001205 0.000157 -0.000479 0.407766 -0.008281 15 C 0.005381 0.000757 0.000537 -0.000206 -0.017055 -0.005433 16 H 0.000452 0.000013 -0.000186 -0.000069 0.006011 -0.000267 17 H -0.000726 -0.000014 0.000005 0.000020 -0.009471 0.000914 18 H -0.000095 -0.000113 -0.000036 -0.000054 -0.002926 -0.000971 19 O -0.005482 -0.001164 0.015953 0.001085 0.000700 -0.000038 20 H 0.000075 -0.000001 0.000503 -0.000007 -0.000051 0.000001 21 H 0.000342 0.000027 -0.000122 -0.000028 0.000097 -0.000015 22 O -0.003004 0.013181 -0.000192 0.000900 -0.033897 0.004401 23 H -0.000803 -0.000706 0.000056 -0.000014 -0.001901 0.000144 13 14 15 16 17 18 1 C 0.010348 -0.007305 -0.064698 -0.003807 0.016118 -0.014127 2 C -0.033185 -0.021386 0.327399 -0.043226 -0.033109 -0.014714 3 C 0.000714 0.001689 -0.011145 0.000553 0.000405 -0.002673 4 H 0.000142 0.000283 0.000512 -0.000035 0.000030 0.000053 5 H -0.000086 -0.000122 0.000042 0.000350 -0.000039 0.000382 6 H 0.000072 0.000026 -0.005991 -0.000335 0.000235 -0.000828 7 C -0.000007 -0.005999 0.005381 0.000452 -0.000726 -0.000095 8 H 0.000029 0.001205 0.000757 0.000013 -0.000014 -0.000113 9 H -0.000056 0.000157 0.000537 -0.000186 0.000005 -0.000036 10 H 0.000140 -0.000479 -0.000206 -0.000069 0.000020 -0.000054 11 C 0.388003 0.407766 -0.017055 0.006011 -0.009471 -0.002926 12 H -0.013796 -0.008281 -0.005433 -0.000267 0.000914 -0.000971 13 H 0.526020 -0.015798 -0.009517 0.000077 0.002460 -0.000188 14 H -0.015798 0.491664 0.005209 -0.000231 0.000079 -0.000156 15 C -0.009517 0.005209 4.888226 0.406500 0.398749 0.395909 16 H 0.000077 -0.000231 0.406500 0.530504 -0.019214 -0.014372 17 H 0.002460 0.000079 0.398749 -0.019214 0.560834 -0.020251 18 H -0.000188 -0.000156 0.395909 -0.014372 -0.020251 0.572134 19 O -0.000013 -0.000041 -0.021558 0.021854 0.000434 0.000314 20 H 0.000001 0.000000 0.001532 -0.001028 -0.000020 -0.000014 21 H -0.000001 -0.000004 0.002189 -0.001437 -0.000157 0.000025 22 O -0.000713 0.003226 -0.030395 -0.000078 -0.004505 0.005288 23 H 0.001719 -0.000423 -0.008704 -0.000580 0.004431 0.000643 19 20 21 22 23 1 C -0.011382 0.000296 -0.003116 -0.093382 0.013663 2 C 0.020356 -0.002226 -0.003505 0.301966 -0.035229 3 C -0.009462 0.000044 0.001186 -0.000407 -0.000258 4 H 0.000358 -0.000029 -0.000058 -0.000110 0.000019 5 H 0.008916 -0.000680 -0.000489 0.000096 0.000009 6 H -0.000166 0.000010 0.000003 0.000031 -0.000029 7 C -0.005482 0.000075 0.000342 -0.003004 -0.000803 8 H -0.001164 -0.000001 0.000027 0.013181 -0.000706 9 H 0.015953 0.000503 -0.000122 -0.000192 0.000056 10 H 0.001085 -0.000007 -0.000028 0.000900 -0.000014 11 C 0.000700 -0.000051 0.000097 -0.033897 -0.001901 12 H -0.000038 0.000001 -0.000015 0.004401 0.000144 13 H -0.000013 0.000001 -0.000001 -0.000713 0.001719 14 H -0.000041 0.000000 -0.000004 0.003226 -0.000423 15 C -0.021558 0.001532 0.002189 -0.030395 -0.008704 16 H 0.021854 -0.001028 -0.001437 -0.000078 -0.000580 17 H 0.000434 -0.000020 -0.000157 -0.004505 0.004431 18 H 0.000314 -0.000014 0.000025 0.005288 0.000643 19 O 7.778974 0.308443 0.306519 -0.003082 -0.000010 20 H 0.308443 0.490520 -0.012390 0.000155 0.000014 21 H 0.306519 -0.012390 0.470798 0.007534 -0.000252 22 O -0.003082 0.000155 0.007534 7.862480 0.331953 23 H -0.000010 0.000014 -0.000252 0.331953 0.473827 Mulliken charges: 1 1 C 0.202700 2 C 0.364698 3 C -0.212027 4 H 0.138936 5 H 0.152779 6 H 0.116386 7 C -0.230231 8 H 0.119568 9 H 0.143957 10 H 0.138064 11 C -0.329476 12 H 0.145036 13 H 0.143634 14 H 0.148924 15 C -0.258239 16 H 0.118551 17 H 0.102792 18 H 0.096771 19 O -0.411508 20 H 0.214852 21 H 0.232852 22 O -0.361449 23 H 0.222429 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202700 2 C 0.364698 3 C 0.196075 7 C 0.171358 11 C 0.108117 15 C 0.059875 19 O 0.036196 22 O -0.139019 Electronic spatial extent (au): = 1105.4826 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0420 Y= 0.9401 Z= -0.2103 Tot= 0.9643 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9901 YY= -35.1386 ZZ= -44.5148 XY= -3.3955 XZ= 2.4415 YZ= 2.2919 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2244 YY= 2.0759 ZZ= -7.3003 XY= -3.3955 XZ= 2.4415 YZ= 2.2919 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.1555 YYY= 1.8672 ZZZ= 15.1626 XYY= 5.8531 XXY= 3.7667 XXZ= -4.6491 XZZ= 0.2033 YZZ= 5.4859 YYZ= -3.9442 XYZ= -2.3706 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -332.9883 YYYY= -398.9434 ZZZZ= -327.0890 XXXY= 0.1143 XXXZ= 17.5401 YYYX= 2.4230 YYYZ= 26.7817 ZZZX= 3.8593 ZZZY= 7.8473 XXYY= -160.1305 XXZZ= -137.2002 YYZZ= -114.7826 XXYZ= 14.7034 YYXZ= 0.4687 ZZXY= 3.9937 N-N= 4.355695348591D+02 E-N=-1.764442405324D+03 KE= 3.860721230715D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.970 -12.020 121.677 -0.599 4.018 111.073 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32174. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000605475 0.000333230 0.000112114 2 6 0.000922241 0.000300027 -0.000009919 3 6 -0.000689991 0.000220597 0.000049430 4 1 -0.000824597 0.000356153 -0.000108421 5 1 -0.000572895 0.000358294 0.000336794 6 1 -0.000417631 0.000219625 -0.000095571 7 6 -0.000893366 0.000077925 0.000108850 8 1 -0.000612218 -0.000041244 0.000266629 9 1 -0.000767310 0.000370437 -0.000192547 10 1 -0.000873127 0.000150616 0.000251129 11 6 0.000540972 -0.001500652 -0.000128934 12 1 0.000268416 -0.001691516 0.000001193 13 1 0.001125568 -0.001222430 -0.000463766 14 1 0.000497539 -0.001154662 0.000137657 15 6 0.000176590 0.000462613 0.000017377 16 1 0.000101732 0.000766061 -0.000389441 17 1 0.000065409 0.000381402 0.000045765 18 1 0.000081627 0.000169489 0.000194596 19 8 0.000630227 0.000331755 -0.000101463 20 1 0.000559839 0.000188709 0.000010285 21 1 0.000502692 -0.000060772 0.000153348 22 8 0.000058577 0.000365223 0.000090094 23 1 0.000725181 0.000619119 -0.000285198 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691516 RMS 0.000538722 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 76 Step number 1 out of a maximum of 40 Point Number: 6 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09988 NET REACTION COORDINATE UP TO THIS POINT = 0.59946 # OF POINTS ALONG THE PATH = 76 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014650 0.688637 -0.041781 2 6 0 0.455352 -0.673575 -0.180617 3 6 0 -0.091354 1.332789 1.273970 4 1 0 0.353738 2.326263 1.255193 5 1 0 -1.163591 1.470079 1.456516 6 1 0 0.315036 0.739671 2.083872 7 6 0 -0.285702 1.493544 -1.238850 8 1 0 -0.021768 0.987290 -2.159414 9 1 0 -1.365663 1.673337 -1.238192 10 1 0 0.194453 2.469112 -1.162536 11 6 0 1.998341 -0.156457 -0.252788 12 1 0 2.300513 0.465381 0.584909 13 1 0 2.559388 -1.086940 -0.219847 14 1 0 2.175088 0.356481 -1.192031 15 6 0 0.271426 -1.657016 0.965198 16 1 0 -0.787107 -1.865015 1.101809 17 1 0 0.787499 -2.582750 0.711356 18 1 0 0.692335 -1.295918 1.898390 19 8 0 -2.634792 -0.418798 -0.017812 20 1 0 -3.500090 -0.010249 0.087998 21 1 0 -2.683252 -0.892978 -0.854394 22 8 0 0.081940 -1.221126 -1.413213 23 1 0 0.362861 -2.141761 -1.447737 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.447687 0.000000 3 C 1.466976 2.537757 0.000000 4 H 2.121243 3.327297 1.088784 0.000000 5 H 2.043431 3.145860 1.096295 1.753815 0.000000 6 H 2.151673 2.672988 1.082997 1.790385 1.764485 7 C 1.467760 2.522979 2.525446 2.706022 2.834825 8 H 2.138601 2.627119 3.451426 3.686922 3.822537 9 H 2.055789 3.153182 2.837392 3.098325 2.709907 10 H 2.114216 3.302834 2.703604 2.427178 3.114768 11 C 2.193363 1.628937 2.985913 3.338057 3.945270 12 H 2.408850 2.299536 2.635950 2.775265 3.710678 13 H 3.132100 2.144616 3.887546 4.323261 4.817583 14 H 2.495667 2.245320 3.488710 3.631289 4.404733 15 C 2.568644 1.521143 3.027521 3.994669 3.475542 16 H 2.902693 2.146591 3.277143 4.346477 3.374968 17 H 3.451467 2.133281 4.052205 4.958055 4.559324 18 H 2.864009 2.183058 2.813213 3.694393 3.360127 19 O 2.844667 3.104901 3.347512 4.252906 2.811748 20 H 3.557187 4.019662 3.850943 4.655494 3.086007 21 H 3.206756 3.217600 4.025159 4.902773 3.637817 22 O 2.353157 1.399478 3.711262 4.447272 4.126654 23 H 3.182825 1.941576 4.436947 5.221987 4.879562 6 7 8 9 10 6 H 0.000000 7 C 3.459724 0.000000 8 H 4.263828 1.083232 0.000000 9 H 3.838305 1.094825 1.767870 0.000000 10 H 3.680308 1.090002 1.798975 1.752981 0.000000 11 C 3.016048 2.985243 3.004034 3.954199 3.312894 12 H 2.502847 3.327420 3.632724 4.268922 3.391753 13 H 3.698749 3.973890 3.837541 4.905322 4.373452 14 H 3.786577 2.711197 2.481920 3.777983 2.896031 15 C 2.645268 3.885132 4.103842 4.315812 4.643071 16 H 2.993920 4.124319 4.399655 4.281386 4.987522 17 H 3.625673 4.644485 4.652034 5.152778 5.420746 18 H 2.078552 4.310444 4.710494 4.784347 4.877766 19 O 3.802711 3.265916 3.659432 2.734418 4.201790 20 H 4.370478 3.788695 4.259656 3.024735 4.621765 21 H 4.504296 3.404635 3.510268 2.910209 4.436190 22 O 4.016050 2.744995 2.333383 3.241003 3.700453 23 H 4.558201 3.698609 3.231932 4.193647 4.622753 11 12 13 14 15 11 C 0.000000 12 H 1.086152 0.000000 13 H 1.087040 1.767582 0.000000 14 H 1.084675 1.784686 1.782216 0.000000 15 C 2.591796 2.960807 2.638955 3.511656 0.000000 16 H 3.537348 3.902733 3.681196 4.355610 1.087391 17 H 2.877953 3.405334 2.498835 3.766611 1.089839 18 H 2.762534 2.722800 2.831340 3.805217 1.085543 19 O 4.646500 5.049978 5.240872 5.011466 3.308413 20 H 5.510922 5.841244 6.162086 5.829289 4.207809 21 H 4.777207 5.362335 5.284462 5.027784 3.553138 22 O 2.480463 3.429119 2.753157 2.630405 2.425436 23 H 2.836218 3.831883 2.728570 3.096896 2.462842 16 17 18 19 20 16 H 0.000000 17 H 1.773973 0.000000 18 H 1.774025 1.753295 0.000000 19 O 2.599815 4.114177 3.938394 0.000000 20 H 3.439221 5.038825 4.744143 0.962729 0.000000 21 H 2.892568 4.165695 4.374331 0.962843 1.527920 22 O 2.737730 2.620234 3.368217 3.157770 4.068267 23 H 2.810551 2.244208 3.467069 3.741552 4.671639 21 22 23 21 H 0.000000 22 O 2.840114 0.000000 23 H 3.345193 0.963160 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9500723 1.6257886 1.4084564 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.6618059770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.6272971748 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32184. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.05D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000748 0.001561 0.000205 Rot= 1.000000 0.000021 -0.000004 0.000003 Ang= 0.00 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7263408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A*A^-1 deviation from orthogonality is 2.26D-15 for 1552 1490. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1513. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1539 727. Error on total polarization charges = 0.00869 SCF Done: E(RB3LYP) = -388.115351198 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20091881D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17214 -19.14631 -10.31686 -10.29796 -10.21946 Alpha occ. eigenvalues -- -10.21356 -10.20886 -10.19461 -1.08306 -1.03084 Alpha occ. eigenvalues -- -0.90082 -0.80199 -0.75898 -0.73360 -0.68553 Alpha occ. eigenvalues -- -0.58987 -0.55075 -0.53637 -0.53043 -0.50634 Alpha occ. eigenvalues -- -0.48228 -0.46471 -0.45704 -0.43701 -0.43252 Alpha occ. eigenvalues -- -0.42812 -0.42398 -0.41433 -0.40545 -0.39836 Alpha occ. eigenvalues -- -0.37299 -0.33741 -0.32352 Alpha virt. eigenvalues -- -0.13177 -0.00013 0.02885 0.04235 0.05926 Alpha virt. eigenvalues -- 0.06567 0.06978 0.07540 0.08424 0.09308 Alpha virt. eigenvalues -- 0.10423 0.10865 0.11592 0.12317 0.12544 Alpha virt. eigenvalues -- 0.12940 0.13817 0.14249 0.15697 0.17166 Alpha virt. eigenvalues -- 0.18529 0.19197 0.19702 0.21047 0.22887 Alpha virt. eigenvalues -- 0.23510 0.24136 0.27022 0.28691 0.29111 Alpha virt. eigenvalues -- 0.30424 0.30923 0.31905 0.33254 0.35058 Alpha virt. eigenvalues -- 0.35656 0.37785 0.38084 0.39064 0.39540 Alpha virt. eigenvalues -- 0.40087 0.40925 0.41176 0.42207 0.42686 Alpha virt. eigenvalues -- 0.43357 0.43918 0.44360 0.45123 0.45452 Alpha virt. eigenvalues -- 0.46270 0.46615 0.47739 0.48100 0.48565 Alpha virt. eigenvalues -- 0.49763 0.50307 0.52056 0.53645 0.54107 Alpha virt. eigenvalues -- 0.55719 0.57788 0.59435 0.60297 0.60782 Alpha virt. eigenvalues -- 0.61747 0.64133 0.66456 0.69314 0.70290 Alpha virt. eigenvalues -- 0.71386 0.71907 0.74986 0.76315 0.77602 Alpha virt. eigenvalues -- 0.78947 0.79870 0.81299 0.82964 0.85186 Alpha virt. eigenvalues -- 0.86046 0.87215 0.89044 0.90053 0.91281 Alpha virt. eigenvalues -- 0.92464 0.94251 0.95613 0.95764 0.97799 Alpha virt. eigenvalues -- 0.98517 0.99712 0.99932 1.01027 1.01904 Alpha virt. eigenvalues -- 1.03576 1.04931 1.05512 1.07563 1.07873 Alpha virt. eigenvalues -- 1.09877 1.11081 1.11474 1.13168 1.15567 Alpha virt. eigenvalues -- 1.16254 1.17707 1.19186 1.20020 1.20389 Alpha virt. eigenvalues -- 1.22251 1.24266 1.24953 1.26130 1.27107 Alpha virt. eigenvalues -- 1.27855 1.30522 1.31353 1.33470 1.33646 Alpha virt. eigenvalues -- 1.35141 1.36126 1.39643 1.40756 1.40857 Alpha virt. eigenvalues -- 1.41530 1.42989 1.43899 1.45291 1.45776 Alpha virt. eigenvalues -- 1.45894 1.46759 1.48308 1.48863 1.50950 Alpha virt. eigenvalues -- 1.51253 1.51942 1.53489 1.54752 1.55497 Alpha virt. eigenvalues -- 1.57622 1.59022 1.59401 1.59451 1.63587 Alpha virt. eigenvalues -- 1.64766 1.71521 1.73278 1.74792 1.76208 Alpha virt. eigenvalues -- 1.79077 1.80432 1.83443 1.85009 1.86786 Alpha virt. eigenvalues -- 1.89562 1.91774 1.94749 1.95884 1.96651 Alpha virt. eigenvalues -- 1.98326 2.00237 2.03636 2.04806 2.05425 Alpha virt. eigenvalues -- 2.09761 2.12198 2.15693 2.18475 2.20269 Alpha virt. eigenvalues -- 2.23422 2.26433 2.30418 2.33116 2.33647 Alpha virt. eigenvalues -- 2.37651 2.41176 2.43652 2.44558 2.47695 Alpha virt. eigenvalues -- 2.48729 2.50346 2.52132 2.53005 2.56696 Alpha virt. eigenvalues -- 2.58220 2.59247 2.60208 2.60626 2.63458 Alpha virt. eigenvalues -- 2.66603 2.68122 2.70003 2.70477 2.73020 Alpha virt. eigenvalues -- 2.73932 2.75688 2.76503 2.78335 2.78816 Alpha virt. eigenvalues -- 2.81221 2.82189 2.83620 2.84694 2.87287 Alpha virt. eigenvalues -- 2.89269 2.90706 2.92126 2.93297 2.95367 Alpha virt. eigenvalues -- 2.96132 2.97065 2.98883 2.99382 3.00014 Alpha virt. eigenvalues -- 3.01601 3.02216 3.03425 3.04529 3.07247 Alpha virt. eigenvalues -- 3.07505 3.09462 3.09916 3.10653 3.11190 Alpha virt. eigenvalues -- 3.13983 3.14471 3.15411 3.16660 3.17617 Alpha virt. eigenvalues -- 3.19559 3.21418 3.22512 3.24283 3.26301 Alpha virt. eigenvalues -- 3.27916 3.28883 3.30211 3.30800 3.31817 Alpha virt. eigenvalues -- 3.32592 3.33445 3.33987 3.34937 3.35535 Alpha virt. eigenvalues -- 3.38018 3.38512 3.40315 3.41486 3.42253 Alpha virt. eigenvalues -- 3.43157 3.43509 3.46060 3.47847 3.49052 Alpha virt. eigenvalues -- 3.49634 3.50563 3.52340 3.53714 3.54296 Alpha virt. eigenvalues -- 3.56259 3.57310 3.58230 3.58549 3.63040 Alpha virt. eigenvalues -- 3.63713 3.64603 3.66151 3.66772 3.68317 Alpha virt. eigenvalues -- 3.69477 3.70041 3.70635 3.71909 3.74350 Alpha virt. eigenvalues -- 3.75792 3.78346 3.81672 3.82150 3.84221 Alpha virt. eigenvalues -- 3.86480 3.88032 3.88729 3.90396 3.90958 Alpha virt. eigenvalues -- 3.92904 3.93630 3.94351 3.95533 3.96884 Alpha virt. eigenvalues -- 3.98841 3.99342 3.99885 4.01571 4.02028 Alpha virt. eigenvalues -- 4.04450 4.05231 4.05866 4.07392 4.07599 Alpha virt. eigenvalues -- 4.08315 4.09605 4.09919 4.10652 4.11442 Alpha virt. eigenvalues -- 4.12959 4.14749 4.15306 4.15683 4.17020 Alpha virt. eigenvalues -- 4.17319 4.17960 4.19793 4.20883 4.21496 Alpha virt. eigenvalues -- 4.22708 4.24106 4.26516 4.28949 4.30210 Alpha virt. eigenvalues -- 4.32069 4.35309 4.37093 4.38952 4.40736 Alpha virt. eigenvalues -- 4.42892 4.44369 4.45955 4.47651 4.49418 Alpha virt. eigenvalues -- 4.51060 4.52843 4.54933 4.57200 4.60013 Alpha virt. eigenvalues -- 4.60131 4.63161 4.64230 4.65461 4.66915 Alpha virt. eigenvalues -- 4.67841 4.71380 4.71690 4.73382 4.74062 Alpha virt. eigenvalues -- 4.75355 4.76692 4.79946 4.81700 4.84137 Alpha virt. eigenvalues -- 4.86086 4.88218 4.99239 5.01878 5.04955 Alpha virt. eigenvalues -- 5.06050 5.07996 5.09550 5.12048 5.15982 Alpha virt. eigenvalues -- 5.17194 5.19272 5.21085 5.21404 5.22685 Alpha virt. eigenvalues -- 5.24159 5.26875 5.27853 5.29579 5.30375 Alpha virt. eigenvalues -- 5.31545 5.32480 5.33349 5.33650 5.35789 Alpha virt. eigenvalues -- 5.38183 5.38714 5.39568 5.40657 5.42177 Alpha virt. eigenvalues -- 5.46045 5.47511 5.53335 5.53690 5.57286 Alpha virt. eigenvalues -- 5.58831 5.60190 5.61773 5.64210 5.64951 Alpha virt. eigenvalues -- 5.66869 5.67584 5.70315 5.71819 5.73313 Alpha virt. eigenvalues -- 5.82093 5.90206 6.07253 6.11204 6.39824 Alpha virt. eigenvalues -- 6.43613 6.48745 6.53475 6.56231 6.60615 Alpha virt. eigenvalues -- 6.66371 6.72426 6.73975 6.75550 6.86895 Alpha virt. eigenvalues -- 6.92438 7.07118 7.36752 7.39191 7.39401 Alpha virt. eigenvalues -- 7.49082 7.66793 22.76385 22.87715 23.56983 Alpha virt. eigenvalues -- 23.60227 23.74621 23.81593 43.74228 44.29899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.347605 0.210837 0.295521 -0.020727 -0.028822 -0.041698 2 C 0.210837 4.754404 -0.024738 -0.001471 0.003887 0.007373 3 C 0.295521 -0.024738 4.807915 0.407174 0.384309 0.428403 4 H -0.020727 -0.001471 0.407174 0.512303 -0.010626 -0.019235 5 H -0.028822 0.003887 0.384309 -0.010626 0.504574 -0.013019 6 H -0.041698 0.007373 0.428403 -0.019235 -0.013019 0.526479 7 C 0.278800 -0.026087 -0.039297 -0.007692 -0.004877 0.005100 8 H -0.024619 -0.008326 0.004471 0.000037 -0.000064 -0.000214 9 H -0.036758 0.005659 -0.004620 0.000768 -0.001657 0.000088 10 H -0.028390 0.001434 -0.008583 0.001844 0.001040 0.000067 11 C -0.015283 0.292505 -0.011024 -0.003686 0.002640 -0.003248 12 H 0.009367 -0.036058 -0.009678 -0.000084 0.000256 -0.000110 13 H 0.010567 -0.033484 0.000627 0.000131 -0.000076 0.000055 14 H -0.006863 -0.022643 0.001608 0.000273 -0.000116 0.000027 15 C -0.062725 0.327057 -0.011159 0.000528 -0.000045 -0.005862 16 H -0.003927 -0.042793 0.000511 -0.000033 0.000327 -0.000327 17 H 0.015854 -0.033075 0.000408 0.000028 -0.000032 0.000223 18 H -0.014329 -0.014546 -0.002533 0.000052 0.000386 -0.000900 19 O -0.009803 0.019590 -0.009568 0.000375 0.008700 -0.000168 20 H 0.000196 -0.002208 0.000034 -0.000031 -0.000660 0.000010 21 H -0.003088 -0.003511 0.001217 -0.000059 -0.000485 0.000004 22 O -0.092325 0.297284 -0.000407 -0.000109 0.000085 0.000033 23 H 0.013419 -0.034734 -0.000275 0.000019 0.000011 -0.000030 7 8 9 10 11 12 1 C 0.278800 -0.024619 -0.036758 -0.028390 -0.015283 0.009367 2 C -0.026087 -0.008326 0.005659 0.001434 0.292505 -0.036058 3 C -0.039297 0.004471 -0.004620 -0.008583 -0.011024 -0.009678 4 H -0.007692 0.000037 0.000768 0.001844 -0.003686 -0.000084 5 H -0.004877 -0.000064 -0.001657 0.001040 0.002640 0.000256 6 H 0.005100 -0.000214 0.000088 0.000067 -0.003248 -0.000110 7 C 4.824428 0.416551 0.386791 0.405759 -0.001390 0.000716 8 H 0.416551 0.515720 -0.014245 -0.018680 -0.004659 0.000400 9 H 0.386791 -0.014245 0.508780 -0.008049 0.001628 -0.000041 10 H 0.405759 -0.018680 -0.008049 0.515460 -0.002723 0.000162 11 C -0.001390 -0.004659 0.001628 -0.002723 4.935558 0.400442 12 H 0.000716 0.000400 -0.000041 0.000162 0.400442 0.516133 13 H -0.000047 0.000011 -0.000049 0.000128 0.389091 -0.014031 14 H -0.005774 0.001264 0.000142 -0.000472 0.408011 -0.008512 15 C 0.005247 0.000776 0.000500 -0.000195 -0.018848 -0.005657 16 H 0.000461 0.000015 -0.000191 -0.000070 0.006072 -0.000266 17 H -0.000718 -0.000016 0.000007 0.000019 -0.009577 0.000907 18 H -0.000117 -0.000118 -0.000036 -0.000054 -0.003211 -0.000941 19 O -0.005509 -0.001178 0.015725 0.001131 0.000750 -0.000038 20 H 0.000096 -0.000003 0.000535 -0.000009 -0.000052 0.000001 21 H 0.000347 0.000027 -0.000134 -0.000028 0.000090 -0.000016 22 O -0.003561 0.013585 -0.000248 0.000924 -0.033991 0.004543 23 H -0.000755 -0.000735 0.000063 -0.000016 -0.002022 0.000147 13 14 15 16 17 18 1 C 0.010567 -0.006863 -0.062725 -0.003927 0.015854 -0.014329 2 C -0.033484 -0.022643 0.327057 -0.042793 -0.033075 -0.014546 3 C 0.000627 0.001608 -0.011159 0.000511 0.000408 -0.002533 4 H 0.000131 0.000273 0.000528 -0.000033 0.000028 0.000052 5 H -0.000076 -0.000116 -0.000045 0.000327 -0.000032 0.000386 6 H 0.000055 0.000027 -0.005862 -0.000327 0.000223 -0.000900 7 C -0.000047 -0.005774 0.005247 0.000461 -0.000718 -0.000117 8 H 0.000011 0.001264 0.000776 0.000015 -0.000016 -0.000118 9 H -0.000049 0.000142 0.000500 -0.000191 0.000007 -0.000036 10 H 0.000128 -0.000472 -0.000195 -0.000070 0.000019 -0.000054 11 C 0.389091 0.408011 -0.018848 0.006072 -0.009577 -0.003211 12 H -0.014031 -0.008512 -0.005657 -0.000266 0.000907 -0.000941 13 H 0.529174 -0.016205 -0.009480 0.000072 0.002565 -0.000142 14 H -0.016205 0.494447 0.005502 -0.000240 0.000070 -0.000174 15 C -0.009480 0.005502 4.889656 0.406711 0.398795 0.395810 16 H 0.000072 -0.000240 0.406711 0.530516 -0.019148 -0.014428 17 H 0.002565 0.000070 0.398795 -0.019148 0.561296 -0.020205 18 H -0.000142 -0.000174 0.395810 -0.014428 -0.020205 0.573015 19 O -0.000013 -0.000042 -0.022021 0.022003 0.000440 0.000335 20 H 0.000001 0.000000 0.001562 -0.001030 -0.000020 -0.000014 21 H -0.000001 -0.000003 0.002208 -0.001435 -0.000157 0.000025 22 O -0.000679 0.003160 -0.029683 -0.000081 -0.004512 0.005340 23 H 0.001751 -0.000449 -0.008353 -0.000594 0.004371 0.000625 19 20 21 22 23 1 C -0.009803 0.000196 -0.003088 -0.092325 0.013419 2 C 0.019590 -0.002208 -0.003511 0.297284 -0.034734 3 C -0.009568 0.000034 0.001217 -0.000407 -0.000275 4 H 0.000375 -0.000031 -0.000059 -0.000109 0.000019 5 H 0.008700 -0.000660 -0.000485 0.000085 0.000011 6 H -0.000168 0.000010 0.000004 0.000033 -0.000030 7 C -0.005509 0.000096 0.000347 -0.003561 -0.000755 8 H -0.001178 -0.000003 0.000027 0.013585 -0.000735 9 H 0.015725 0.000535 -0.000134 -0.000248 0.000063 10 H 0.001131 -0.000009 -0.000028 0.000924 -0.000016 11 C 0.000750 -0.000052 0.000090 -0.033991 -0.002022 12 H -0.000038 0.000001 -0.000016 0.004543 0.000147 13 H -0.000013 0.000001 -0.000001 -0.000679 0.001751 14 H -0.000042 0.000000 -0.000003 0.003160 -0.000449 15 C -0.022021 0.001562 0.002208 -0.029683 -0.008353 16 H 0.022003 -0.001030 -0.001435 -0.000081 -0.000594 17 H 0.000440 -0.000020 -0.000157 -0.004512 0.004371 18 H 0.000335 -0.000014 0.000025 0.005340 0.000625 19 O 7.778661 0.308642 0.306364 -0.003122 -0.000003 20 H 0.308642 0.489936 -0.012372 0.000166 0.000013 21 H 0.306364 -0.012372 0.470322 0.007664 -0.000263 22 O -0.003122 0.000166 0.007664 7.869425 0.331664 23 H -0.000003 0.000013 -0.000263 0.331664 0.474855 Mulliken charges: 1 1 C 0.207193 2 C 0.363645 3 C -0.210315 4 H 0.140222 5 H 0.154266 6 H 0.116949 7 C -0.228474 8 H 0.120000 9 H 0.145341 10 H 0.139302 11 C -0.327074 12 H 0.142358 13 H 0.140033 14 H 0.146988 15 C -0.260324 16 H 0.117875 17 H 0.102479 18 H 0.096161 19 O -0.411252 20 H 0.215208 21 H 0.233285 22 O -0.365157 23 H 0.221290 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.207193 2 C 0.363645 3 C 0.201123 7 C 0.176170 11 C 0.102305 15 C 0.056192 19 O 0.037240 22 O -0.143867 Electronic spatial extent (au): = 1104.6312 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1559 Y= 1.0809 Z= -0.1832 Tot= 1.1074 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0150 YY= -35.1050 ZZ= -44.5047 XY= -3.4948 XZ= 2.4061 YZ= 2.3081 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1932 YY= 2.1032 ZZ= -7.2965 XY= -3.4948 XZ= 2.4061 YZ= 2.3081 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.6611 YYY= 2.6891 ZZZ= 15.2235 XYY= 5.6770 XXY= 3.6738 XXZ= -4.5902 XZZ= 0.0937 YZZ= 5.7068 YYZ= -3.9248 XYZ= -2.2879 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -334.1130 YYYY= -398.2173 ZZZZ= -326.9150 XXXY= 1.7880 XXXZ= 17.3333 YYYX= 3.9525 YYYZ= 26.4927 ZZZX= 3.8789 ZZZY= 7.7866 XXYY= -159.7787 XXZZ= -137.2675 YYZZ= -114.5309 XXYZ= 14.6501 YYXZ= 0.3852 ZZXY= 4.3114 N-N= 4.356272971748D+02 E-N=-1.764575449528D+03 KE= 3.860724044064D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.479 -11.951 121.412 -0.527 3.895 111.391 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32184. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240494 0.000222966 0.000065505 2 6 0.000468493 0.000107748 -0.000034868 3 6 -0.000646086 0.000172580 0.000050164 4 1 -0.000771862 0.000319215 -0.000106304 5 1 -0.000503078 0.000221245 0.000207915 6 1 -0.000364530 0.000252832 -0.000037947 7 6 -0.000847461 0.000050238 0.000079009 8 1 -0.000601555 0.000010468 0.000178584 9 1 -0.000682144 0.000221491 -0.000059639 10 1 -0.000816453 0.000141645 0.000190121 11 6 0.000589655 -0.001047370 -0.000122640 12 1 0.000478905 -0.001485634 0.000053620 13 1 0.000643211 -0.001134001 -0.000442065 14 1 0.000581570 -0.000920773 0.000139660 15 6 0.000090700 0.000387049 0.000022603 16 1 0.000047820 0.000649281 -0.000258540 17 1 -0.000016871 0.000301158 0.000078115 18 1 0.000034816 0.000205022 0.000137409 19 8 0.000658301 0.000282117 -0.000096174 20 1 0.000616452 0.000212864 0.000005231 21 1 0.000548317 -0.000049406 0.000175041 22 8 0.000051101 0.000241929 0.000121224 23 1 0.000681193 0.000637338 -0.000346024 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485634 RMS 0.000459413 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 77 Step number 1 out of a maximum of 40 Point Number: 7 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 0.69936 # OF POINTS ALONG THE PATH = 77 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.020275 0.691542 -0.040916 2 6 0 0.463649 -0.669747 -0.180551 3 6 0 -0.098430 1.335221 1.274039 4 1 0 0.342661 2.330658 1.253825 5 1 0 -1.170762 1.471951 1.458228 6 1 0 0.310009 0.743601 2.083869 7 6 0 -0.295485 1.494291 -1.237513 8 1 0 -0.030699 0.987812 -2.157556 9 1 0 -1.375400 1.675108 -1.237695 10 1 0 0.182592 2.471056 -1.160437 11 6 0 2.004524 -0.171881 -0.253888 12 1 0 2.308714 0.445263 0.586550 13 1 0 2.566177 -1.102740 -0.226381 14 1 0 2.183929 0.345132 -1.190558 15 6 0 0.272221 -1.652205 0.965814 16 1 0 -0.787201 -1.856427 1.099108 17 1 0 0.786693 -2.579005 0.712768 18 1 0 0.692567 -1.292590 1.899991 19 8 0 -2.624880 -0.414703 -0.018549 20 1 0 -3.490512 -0.006957 0.087923 21 1 0 -2.674836 -0.893909 -0.852198 22 8 0 0.081455 -1.217243 -1.412651 23 1 0 0.373289 -2.134225 -1.453219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.451478 0.000000 3 C 1.466130 2.540012 0.000000 4 H 2.120089 3.327837 1.088974 0.000000 5 H 2.044527 3.153374 1.096593 1.752029 0.000000 6 H 2.150932 2.673716 1.082894 1.791309 1.764824 7 C 1.466967 2.525176 2.524288 2.704349 2.834366 8 H 2.137300 2.626867 3.449801 3.685126 3.822046 9 H 2.058166 3.161961 2.838130 3.096634 2.711300 10 H 2.112144 3.302092 2.701068 2.423633 3.112424 11 C 2.211486 1.620970 3.004719 3.361204 3.964338 12 H 2.424573 2.288221 2.656880 2.804520 3.731041 13 H 3.153344 2.147140 3.910889 4.350087 4.840626 14 H 2.510019 2.238182 3.501954 3.647957 4.420378 15 C 2.567530 1.521848 3.026070 3.993884 3.476352 16 H 2.894819 2.147175 3.269804 4.339608 3.369598 17 H 3.451915 2.132520 4.052115 4.959304 4.560437 18 H 2.865666 2.183802 2.814761 3.697011 3.363011 19 O 2.829884 3.103273 3.334062 4.238188 2.802641 20 H 3.542181 4.018303 3.835953 4.638640 3.073458 21 H 3.196644 3.217367 4.015940 4.892694 3.632851 22 O 2.352757 1.401390 3.710220 4.445888 4.128166 23 H 3.183466 1.942304 4.438188 5.221514 4.885195 6 7 8 9 10 6 H 0.000000 7 C 3.458574 0.000000 8 H 4.262090 1.083103 0.000000 9 H 3.839413 1.094947 1.768260 0.000000 10 H 3.677752 1.090215 1.799931 1.751239 0.000000 11 C 3.028960 3.005610 3.018439 3.975315 3.335624 12 H 2.515113 3.348062 3.646551 4.291046 3.417045 13 H 3.719748 3.994505 3.852741 4.926990 4.396130 14 H 3.793709 2.733179 2.500540 3.799985 2.919900 15 C 2.644118 3.882960 4.100841 4.317536 4.640071 16 H 2.988941 4.114473 4.389516 4.275320 4.977263 17 H 3.625859 4.643969 4.650707 5.155233 5.420051 18 H 2.079961 4.311251 4.710312 4.788401 4.877635 19 O 3.791490 3.249032 3.643100 2.723018 4.184903 20 H 4.357877 3.770772 4.242882 3.010034 4.603329 21 H 4.495690 3.393122 3.498042 2.904651 4.425257 22 O 4.015320 2.743205 2.330179 3.243259 3.698296 23 H 4.560360 3.695933 3.225898 4.197069 4.618518 11 12 13 14 15 11 C 0.000000 12 H 1.086156 0.000000 13 H 1.087524 1.767331 0.000000 14 H 1.084822 1.784295 1.781035 0.000000 15 C 2.584551 2.947968 2.643005 3.506269 0.000000 16 H 3.530159 3.891681 3.683763 4.349373 1.087129 17 H 2.865621 3.388020 2.495581 3.758390 1.089804 18 H 2.759785 2.712414 2.840407 3.802339 1.085679 19 O 4.641738 5.044406 5.240578 5.007554 3.300542 20 H 5.508126 5.838163 6.163036 5.827329 4.199487 21 H 4.772391 5.357159 5.282374 5.025665 3.544761 22 O 2.476632 3.423655 2.755756 2.628829 2.425423 23 H 2.819595 3.815795 2.716220 3.081335 2.468660 16 17 18 19 20 16 H 0.000000 17 H 1.774406 0.000000 18 H 1.774553 1.753060 0.000000 19 O 2.589360 4.105832 3.931531 0.000000 20 H 3.427962 5.029944 4.736517 0.962763 0.000000 21 H 2.880486 4.155821 4.367253 0.962863 1.528345 22 O 2.733505 2.620909 3.369381 3.148307 4.058997 23 H 2.817495 2.249496 3.471931 3.742198 4.672188 21 22 23 21 H 0.000000 22 O 2.831217 0.000000 23 H 3.345247 0.963156 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9553937 1.6254793 1.4106061 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.7469228151 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.7123898658 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32168. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.17D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000859 0.001487 0.000204 Rot= 1.000000 0.000039 -0.000024 0.000013 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7207500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1523 826. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 3.07D-15 for 269 221. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -388.115700142 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20254341D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17109 -19.14673 -10.31816 -10.29681 -10.21789 Alpha occ. eigenvalues -- -10.21405 -10.20921 -10.19403 -1.08178 -1.03123 Alpha occ. eigenvalues -- -0.90023 -0.80240 -0.75920 -0.73290 -0.68501 Alpha occ. eigenvalues -- -0.58911 -0.55120 -0.53631 -0.53020 -0.50646 Alpha occ. eigenvalues -- -0.48154 -0.46382 -0.45715 -0.43760 -0.43278 Alpha occ. eigenvalues -- -0.42794 -0.42430 -0.41435 -0.40468 -0.39795 Alpha occ. eigenvalues -- -0.37267 -0.33774 -0.32311 Alpha virt. eigenvalues -- -0.13434 -0.00010 0.02885 0.04254 0.05930 Alpha virt. eigenvalues -- 0.06577 0.07020 0.07632 0.08456 0.09347 Alpha virt. eigenvalues -- 0.10502 0.10885 0.11588 0.12352 0.12573 Alpha virt. eigenvalues -- 0.12910 0.13846 0.14244 0.15676 0.17108 Alpha virt. eigenvalues -- 0.18476 0.19159 0.19720 0.21063 0.22955 Alpha virt. eigenvalues -- 0.23524 0.24137 0.27073 0.28614 0.29134 Alpha virt. eigenvalues -- 0.30417 0.30998 0.31959 0.33265 0.35003 Alpha virt. eigenvalues -- 0.35719 0.37797 0.38070 0.39032 0.39572 Alpha virt. eigenvalues -- 0.40061 0.40905 0.41192 0.42130 0.42702 Alpha virt. eigenvalues -- 0.43398 0.43870 0.44289 0.45143 0.45426 Alpha virt. eigenvalues -- 0.46252 0.46722 0.47807 0.48165 0.48583 Alpha virt. eigenvalues -- 0.49713 0.50323 0.52019 0.53617 0.54101 Alpha virt. eigenvalues -- 0.55789 0.57820 0.59426 0.60332 0.60554 Alpha virt. eigenvalues -- 0.61825 0.64134 0.66403 0.69389 0.70354 Alpha virt. eigenvalues -- 0.71257 0.72021 0.75129 0.76450 0.77637 Alpha virt. eigenvalues -- 0.78905 0.79778 0.81480 0.83021 0.85246 Alpha virt. eigenvalues -- 0.86049 0.87164 0.89120 0.90124 0.91220 Alpha virt. eigenvalues -- 0.92481 0.94491 0.95549 0.95675 0.97742 Alpha virt. eigenvalues -- 0.98525 0.99429 0.99915 1.00960 1.01993 Alpha virt. eigenvalues -- 1.03703 1.04912 1.05660 1.07475 1.07849 Alpha virt. eigenvalues -- 1.09953 1.11057 1.11479 1.13208 1.15444 Alpha virt. eigenvalues -- 1.16272 1.17551 1.19062 1.19945 1.20423 Alpha virt. eigenvalues -- 1.22196 1.24299 1.25017 1.26214 1.27137 Alpha virt. eigenvalues -- 1.27759 1.30647 1.31404 1.33406 1.33682 Alpha virt. eigenvalues -- 1.35227 1.36076 1.39777 1.40704 1.41040 Alpha virt. eigenvalues -- 1.41541 1.42925 1.43822 1.45300 1.45782 Alpha virt. eigenvalues -- 1.45926 1.46682 1.48317 1.48814 1.50958 Alpha virt. eigenvalues -- 1.51313 1.51878 1.53591 1.54712 1.55527 Alpha virt. eigenvalues -- 1.57807 1.58932 1.59325 1.59628 1.63730 Alpha virt. eigenvalues -- 1.64949 1.71496 1.73148 1.75051 1.76327 Alpha virt. eigenvalues -- 1.79180 1.80395 1.83503 1.85109 1.86838 Alpha virt. eigenvalues -- 1.89659 1.91868 1.95086 1.96144 1.96857 Alpha virt. eigenvalues -- 1.98276 2.00336 2.03411 2.04983 2.05360 Alpha virt. eigenvalues -- 2.09791 2.12001 2.15624 2.18363 2.20519 Alpha virt. eigenvalues -- 2.23625 2.26250 2.30574 2.32996 2.33645 Alpha virt. eigenvalues -- 2.37689 2.41242 2.43521 2.44542 2.48052 Alpha virt. eigenvalues -- 2.48619 2.50405 2.52278 2.52960 2.56538 Alpha virt. eigenvalues -- 2.58187 2.59414 2.60348 2.60455 2.63419 Alpha virt. eigenvalues -- 2.66772 2.68039 2.69978 2.70550 2.73010 Alpha virt. eigenvalues -- 2.73783 2.75963 2.76616 2.78294 2.78605 Alpha virt. eigenvalues -- 2.81169 2.82111 2.83547 2.84731 2.87149 Alpha virt. eigenvalues -- 2.89083 2.90328 2.92046 2.93480 2.95332 Alpha virt. eigenvalues -- 2.95913 2.97207 2.98823 2.99311 2.99815 Alpha virt. eigenvalues -- 3.01512 3.02337 3.03481 3.04488 3.07202 Alpha virt. eigenvalues -- 3.07410 3.09611 3.09927 3.10401 3.11178 Alpha virt. eigenvalues -- 3.14085 3.14413 3.15046 3.16926 3.17820 Alpha virt. eigenvalues -- 3.19574 3.21450 3.22438 3.24589 3.26020 Alpha virt. eigenvalues -- 3.27857 3.28928 3.30144 3.30669 3.31834 Alpha virt. eigenvalues -- 3.32514 3.33500 3.33891 3.34882 3.35676 Alpha virt. eigenvalues -- 3.38026 3.38509 3.40257 3.41444 3.42197 Alpha virt. eigenvalues -- 3.43049 3.43429 3.45910 3.47662 3.49096 Alpha virt. eigenvalues -- 3.49583 3.50556 3.52455 3.53698 3.54404 Alpha virt. eigenvalues -- 3.56260 3.57078 3.58081 3.58481 3.62893 Alpha virt. eigenvalues -- 3.63894 3.64477 3.66028 3.67184 3.68307 Alpha virt. eigenvalues -- 3.69666 3.70093 3.71037 3.71863 3.74205 Alpha virt. eigenvalues -- 3.75978 3.78257 3.81736 3.82138 3.84100 Alpha virt. eigenvalues -- 3.86417 3.87847 3.88770 3.90299 3.91024 Alpha virt. eigenvalues -- 3.92898 3.93674 3.94224 3.95538 3.96897 Alpha virt. eigenvalues -- 3.98956 3.99309 3.99954 4.01579 4.02206 Alpha virt. eigenvalues -- 4.04382 4.05341 4.05826 4.07352 4.07580 Alpha virt. eigenvalues -- 4.08330 4.09538 4.09923 4.10671 4.11546 Alpha virt. eigenvalues -- 4.12963 4.14854 4.15519 4.15595 4.16914 Alpha virt. eigenvalues -- 4.17286 4.17862 4.20031 4.21061 4.21542 Alpha virt. eigenvalues -- 4.22620 4.24193 4.26619 4.28679 4.30118 Alpha virt. eigenvalues -- 4.31942 4.35489 4.37217 4.38992 4.40697 Alpha virt. eigenvalues -- 4.43043 4.44271 4.45851 4.47831 4.49509 Alpha virt. eigenvalues -- 4.51088 4.53090 4.55089 4.57372 4.60073 Alpha virt. eigenvalues -- 4.60297 4.63196 4.64150 4.65505 4.67019 Alpha virt. eigenvalues -- 4.67904 4.71467 4.71564 4.73280 4.74186 Alpha virt. eigenvalues -- 4.75419 4.76571 4.79605 4.81625 4.83865 Alpha virt. eigenvalues -- 4.85902 4.88390 4.99175 5.02038 5.05043 Alpha virt. eigenvalues -- 5.06093 5.08029 5.09489 5.12159 5.15693 Alpha virt. eigenvalues -- 5.17356 5.19026 5.21312 5.21350 5.22656 Alpha virt. eigenvalues -- 5.24192 5.27013 5.27792 5.29388 5.30369 Alpha virt. eigenvalues -- 5.31514 5.32544 5.33382 5.33737 5.35931 Alpha virt. eigenvalues -- 5.38129 5.38601 5.39154 5.40449 5.42175 Alpha virt. eigenvalues -- 5.46132 5.47669 5.53295 5.53860 5.57096 Alpha virt. eigenvalues -- 5.58797 5.60311 5.62033 5.64066 5.65004 Alpha virt. eigenvalues -- 5.66650 5.67277 5.70408 5.71528 5.73344 Alpha virt. eigenvalues -- 5.81584 5.90335 6.06903 6.11111 6.39823 Alpha virt. eigenvalues -- 6.43690 6.48813 6.53546 6.56361 6.60693 Alpha virt. eigenvalues -- 6.66502 6.72427 6.73857 6.75520 6.86987 Alpha virt. eigenvalues -- 6.92571 7.07173 7.36763 7.39157 7.39388 Alpha virt. eigenvalues -- 7.49017 7.66903 22.75759 22.86601 23.56763 Alpha virt. eigenvalues -- 23.59796 23.74578 23.80946 43.74639 44.29925 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.335951 0.215678 0.295923 -0.020805 -0.027651 -0.041768 2 C 0.215678 4.751477 -0.024423 -0.001376 0.003701 0.007269 3 C 0.295923 -0.024423 4.806133 0.406462 0.383790 0.428505 4 H -0.020805 -0.001376 0.406462 0.511384 -0.010286 -0.019101 5 H -0.027651 0.003701 0.383790 -0.010286 0.503247 -0.012999 6 H -0.041768 0.007269 0.428505 -0.019101 -0.012999 0.525846 7 C 0.280059 -0.026083 -0.039250 -0.007551 -0.005032 0.005083 8 H -0.025109 -0.008288 0.004444 0.000034 -0.000062 -0.000212 9 H -0.035421 0.005260 -0.004629 0.000808 -0.001748 0.000090 10 H -0.028579 0.001515 -0.008597 0.001717 0.001086 0.000064 11 C -0.017532 0.297232 -0.010364 -0.003425 0.002458 -0.003124 12 H 0.008393 -0.035817 -0.009235 -0.000108 0.000240 -0.000048 13 H 0.010721 -0.033598 0.000555 0.000123 -0.000069 0.000040 14 H -0.006445 -0.023602 0.001562 0.000262 -0.000111 0.000028 15 C -0.061276 0.326859 -0.011229 0.000531 -0.000107 -0.005745 16 H -0.003980 -0.042618 0.000473 -0.000031 0.000311 -0.000323 17 H 0.015667 -0.032889 0.000416 0.000027 -0.000028 0.000213 18 H -0.014422 -0.014564 -0.002455 0.000053 0.000391 -0.000960 19 O -0.008790 0.019251 -0.009828 0.000392 0.008565 -0.000166 20 H 0.000141 -0.002231 0.000036 -0.000033 -0.000654 0.000009 21 H -0.003058 -0.003546 0.001260 -0.000061 -0.000483 0.000004 22 O -0.091630 0.293527 -0.000404 -0.000107 0.000078 0.000036 23 H 0.013246 -0.034318 -0.000290 0.000019 0.000012 -0.000031 7 8 9 10 11 12 1 C 0.280059 -0.025109 -0.035421 -0.028579 -0.017532 0.008393 2 C -0.026083 -0.008288 0.005260 0.001515 0.297232 -0.035817 3 C -0.039250 0.004444 -0.004629 -0.008597 -0.010364 -0.009235 4 H -0.007551 0.000034 0.000808 0.001717 -0.003425 -0.000108 5 H -0.005032 -0.000062 -0.001748 0.001086 0.002458 0.000240 6 H 0.005083 -0.000212 0.000090 0.000064 -0.003124 -0.000048 7 C 4.822961 0.416692 0.386279 0.405140 -0.001186 0.000815 8 H 0.416692 0.514957 -0.014123 -0.018577 -0.004391 0.000393 9 H 0.386279 -0.014123 0.507358 -0.007761 0.001503 -0.000037 10 H 0.405140 -0.018577 -0.007761 0.514805 -0.002516 0.000144 11 C -0.001186 -0.004391 0.001503 -0.002516 4.929879 0.400857 12 H 0.000815 0.000393 -0.000037 0.000144 0.400857 0.518351 13 H -0.000089 -0.000004 -0.000044 0.000119 0.389832 -0.014249 14 H -0.005602 0.001312 0.000127 -0.000453 0.408133 -0.008643 15 C 0.005147 0.000788 0.000482 -0.000185 -0.020270 -0.005762 16 H 0.000472 0.000017 -0.000196 -0.000072 0.006123 -0.000265 17 H -0.000711 -0.000017 0.000008 0.000019 -0.009692 0.000899 18 H -0.000134 -0.000122 -0.000036 -0.000054 -0.003433 -0.000931 19 O -0.005557 -0.001202 0.015598 0.001182 0.000791 -0.000038 20 H 0.000109 -0.000005 0.000568 -0.000010 -0.000054 0.000001 21 H 0.000344 0.000027 -0.000141 -0.000028 0.000085 -0.000016 22 O -0.003996 0.013907 -0.000284 0.000941 -0.034022 0.004635 23 H -0.000718 -0.000759 0.000068 -0.000017 -0.002195 0.000155 13 14 15 16 17 18 1 C 0.010721 -0.006445 -0.061276 -0.003980 0.015667 -0.014422 2 C -0.033598 -0.023602 0.326859 -0.042618 -0.032889 -0.014564 3 C 0.000555 0.001562 -0.011229 0.000473 0.000416 -0.002455 4 H 0.000123 0.000262 0.000531 -0.000031 0.000027 0.000053 5 H -0.000069 -0.000111 -0.000107 0.000311 -0.000028 0.000391 6 H 0.000040 0.000028 -0.005745 -0.000323 0.000213 -0.000960 7 C -0.000089 -0.005602 0.005147 0.000472 -0.000711 -0.000134 8 H -0.000004 0.001312 0.000788 0.000017 -0.000017 -0.000122 9 H -0.000044 0.000127 0.000482 -0.000196 0.000008 -0.000036 10 H 0.000119 -0.000453 -0.000185 -0.000072 0.000019 -0.000054 11 C 0.389832 0.408133 -0.020270 0.006123 -0.009692 -0.003433 12 H -0.014249 -0.008643 -0.005762 -0.000265 0.000899 -0.000931 13 H 0.531660 -0.016526 -0.009558 0.000068 0.002646 -0.000105 14 H -0.016526 0.496318 0.005708 -0.000246 0.000065 -0.000186 15 C -0.009558 0.005708 4.890443 0.406828 0.398716 0.395876 16 H 0.000068 -0.000246 0.406828 0.530574 -0.019043 -0.014466 17 H 0.002646 0.000065 0.398716 -0.019043 0.561575 -0.020153 18 H -0.000105 -0.000186 0.395876 -0.014466 -0.020153 0.573631 19 O -0.000013 -0.000043 -0.022574 0.022210 0.000449 0.000353 20 H 0.000001 0.000000 0.001600 -0.001035 -0.000021 -0.000014 21 H -0.000001 -0.000003 0.002231 -0.001437 -0.000157 0.000026 22 O -0.000678 0.003137 -0.028850 -0.000081 -0.004506 0.005375 23 H 0.001798 -0.000469 -0.008045 -0.000610 0.004302 0.000607 19 20 21 22 23 1 C -0.008790 0.000141 -0.003058 -0.091630 0.013246 2 C 0.019251 -0.002231 -0.003546 0.293527 -0.034318 3 C -0.009828 0.000036 0.001260 -0.000404 -0.000290 4 H 0.000392 -0.000033 -0.000061 -0.000107 0.000019 5 H 0.008565 -0.000654 -0.000483 0.000078 0.000012 6 H -0.000166 0.000009 0.000004 0.000036 -0.000031 7 C -0.005557 0.000109 0.000344 -0.003996 -0.000718 8 H -0.001202 -0.000005 0.000027 0.013907 -0.000759 9 H 0.015598 0.000568 -0.000141 -0.000284 0.000068 10 H 0.001182 -0.000010 -0.000028 0.000941 -0.000017 11 C 0.000791 -0.000054 0.000085 -0.034022 -0.002195 12 H -0.000038 0.000001 -0.000016 0.004635 0.000155 13 H -0.000013 0.000001 -0.000001 -0.000678 0.001798 14 H -0.000043 0.000000 -0.000003 0.003137 -0.000469 15 C -0.022574 0.001600 0.002231 -0.028850 -0.008045 16 H 0.022210 -0.001035 -0.001437 -0.000081 -0.000610 17 H 0.000449 -0.000021 -0.000157 -0.004506 0.004302 18 H 0.000353 -0.000014 0.000026 0.005375 0.000607 19 O 7.778513 0.308799 0.306140 -0.003221 0.000004 20 H 0.308799 0.489503 -0.012322 0.000177 0.000013 21 H 0.306140 -0.012322 0.469998 0.007803 -0.000273 22 O -0.003221 0.000177 0.007803 7.874435 0.331330 23 H 0.000004 0.000013 -0.000273 0.331330 0.475684 Mulliken charges: 1 1 C 0.210687 2 C 0.361585 3 C -0.208854 4 H 0.141071 5 H 0.155349 6 H 0.117290 7 C -0.227193 8 H 0.120300 9 H 0.146270 10 H 0.140118 11 C -0.324687 12 H 0.140267 13 H 0.137371 14 H 0.145674 15 C -0.261609 16 H 0.117326 17 H 0.102218 18 H 0.095724 19 O -0.410819 20 H 0.215420 21 H 0.233608 22 O -0.367601 23 H 0.220487 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.210687 2 C 0.361585 3 C 0.204855 7 C 0.179494 11 C 0.098625 15 C 0.053658 19 O 0.038209 22 O -0.147114 Electronic spatial extent (au): = 1103.4899 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2393 Y= 1.1775 Z= -0.1690 Tot= 1.2134 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0315 YY= -35.0938 ZZ= -44.4910 XY= -3.5951 XZ= 2.3558 YZ= 2.3386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1740 YY= 2.1116 ZZ= -7.2856 XY= -3.5951 XZ= 2.3558 YZ= 2.3386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9344 YYY= 3.3116 ZZZ= 15.2281 XYY= 5.5349 XXY= 3.5842 XXZ= -4.5394 XZZ= 0.0416 YZZ= 5.8133 YYZ= -3.9230 XYZ= -2.1867 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.3217 YYYY= -397.6907 ZZZZ= -326.7369 XXXY= 3.3321 XXXZ= 17.0829 YYYX= 5.2929 YYYZ= 26.2638 ZZZX= 3.8511 ZZZY= 7.8236 XXYY= -159.3955 XXZZ= -137.2653 YYZZ= -114.3060 XXYZ= 14.6032 YYXZ= 0.2467 ZZXY= 4.5775 N-N= 4.357123898658D+02 E-N=-1.764758654846D+03 KE= 3.860715608119D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.167 -11.895 121.250 -0.475 3.810 111.622 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15653 LenP2D= 32168. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000250232 0.000157815 0.000043464 2 6 0.000443146 0.000195129 -0.000028684 3 6 -0.000452306 0.000151591 0.000018812 4 1 -0.000681188 0.000263843 -0.000087419 5 1 -0.000417520 0.000060166 0.000061855 6 1 -0.000289891 0.000264656 0.000008562 7 6 -0.000631818 0.000045601 0.000070573 8 1 -0.000558700 0.000050316 0.000083734 9 1 -0.000581008 0.000053346 0.000082870 10 1 -0.000723144 0.000125370 0.000106562 11 6 0.000351318 -0.000811052 -0.000085579 12 1 0.000557624 -0.001238967 0.000099912 13 1 0.000278645 -0.001011451 -0.000415358 14 1 0.000559958 -0.000647221 0.000134413 15 6 0.000010222 0.000288829 0.000041618 16 1 -0.000018231 0.000510755 -0.000124560 17 1 -0.000093830 0.000214195 0.000109159 18 1 -0.000002622 0.000220162 0.000087874 19 8 0.000645314 0.000213995 -0.000063953 20 1 0.000636522 0.000226564 -0.000008901 21 1 0.000567667 -0.000039918 0.000178135 22 8 0.000033034 0.000055039 0.000069344 23 1 0.000617038 0.000651236 -0.000382433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001238967 RMS 0.000389100 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 78 Step number 1 out of a maximum of 40 Point Number: 8 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 0.79922 # OF POINTS ALONG THE PATH = 78 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.024757 0.694153 -0.040370 2 6 0 0.470450 -0.666299 -0.180528 3 6 0 -0.104857 1.337522 1.273843 4 1 0 0.331359 2.335216 1.252369 5 1 0 -1.177633 1.472016 1.458561 6 1 0 0.305584 0.748111 2.084159 7 6 0 -0.304841 1.494947 -1.236348 8 1 0 -0.040149 0.988821 -2.156491 9 1 0 -1.384969 1.675090 -1.235512 10 1 0 0.170447 2.473226 -1.159094 11 6 0 2.009973 -0.185747 -0.254777 12 1 0 2.318225 0.425114 0.588903 13 1 0 2.569184 -1.118757 -0.233728 14 1 0 2.193014 0.335752 -1.188494 15 6 0 0.272145 -1.647613 0.966653 16 1 0 -0.788066 -1.848121 1.097633 17 1 0 0.784618 -2.575812 0.714788 18 1 0 0.692313 -1.288754 1.901322 19 8 0 -2.613676 -0.411114 -0.018723 20 1 0 -3.479126 -0.002907 0.087543 21 1 0 -2.664722 -0.894889 -0.849662 22 8 0 0.080726 -1.213640 -1.412180 23 1 0 0.384756 -2.126313 -1.459865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.454547 0.000000 3 C 1.465434 2.541943 0.000000 4 H 2.119217 3.328909 1.089100 0.000000 5 H 2.044746 3.158352 1.096840 1.750625 0.000000 6 H 2.150735 2.675173 1.082810 1.792049 1.765033 7 C 1.466315 2.527215 2.523061 2.702686 2.832812 8 H 2.136594 2.627654 3.448619 3.683901 3.820465 9 H 2.059315 3.168229 2.837164 3.093719 2.709659 10 H 2.110627 3.302152 2.699037 2.420763 3.109961 11 C 2.227178 1.614489 3.021512 3.382970 3.980520 12 H 2.440887 2.279798 2.678237 2.834838 3.751444 13 H 3.170578 2.147611 3.931485 4.375645 4.859484 14 H 2.522925 2.233232 3.513810 3.663526 4.433876 15 C 2.566343 1.522605 3.024488 3.993503 3.475042 16 H 2.888053 2.148084 3.262843 4.333286 3.362342 17 H 3.452249 2.132260 4.051900 4.961112 4.559445 18 H 2.866405 2.184210 2.815410 3.699268 3.363716 19 O 2.815064 3.098892 3.320034 4.222705 2.791194 20 H 3.526318 4.013864 3.819652 4.619895 3.058097 21 H 3.185816 3.213922 4.005726 4.881456 3.625130 22 O 2.352162 1.403009 3.709123 4.444887 4.127635 23 H 3.183975 1.943113 4.439711 5.221523 4.889401 6 7 8 9 10 6 H 0.000000 7 C 3.457766 0.000000 8 H 4.261524 1.083000 0.000000 9 H 3.838942 1.095047 1.768533 0.000000 10 H 3.676000 1.090366 1.800725 1.749908 0.000000 11 C 3.040996 3.024331 3.033007 3.993768 3.357347 12 H 2.528012 3.369948 3.662906 4.313301 3.444299 13 H 3.739210 4.012071 3.866203 4.944136 4.417304 14 H 3.800354 2.754143 2.520027 3.820733 2.942862 15 C 2.643753 3.880955 4.099066 4.316934 4.637937 16 H 2.984917 4.105737 4.381432 4.267655 4.968461 17 H 3.626723 4.643805 4.650924 5.155672 5.420463 18 H 2.081300 4.311412 4.710594 4.789488 4.877600 19 O 3.779946 3.232089 3.626694 2.709713 4.167878 20 H 4.344483 3.751312 4.224426 2.991930 4.583091 21 H 4.486588 3.380811 3.484903 2.896799 4.413404 22 O 4.015398 2.741537 2.327970 3.244109 3.696631 23 H 4.563847 3.693106 3.220232 4.199159 4.614342 11 12 13 14 15 11 C 0.000000 12 H 1.086262 0.000000 13 H 1.087965 1.767269 0.000000 14 H 1.085031 1.784041 1.780077 0.000000 15 C 2.578563 2.936892 2.645183 3.502589 0.000000 16 H 3.524419 3.882712 3.684512 4.345402 1.086926 17 H 2.855514 3.372440 2.491459 3.752768 1.089779 18 H 2.757102 2.702476 2.847804 3.799748 1.085783 19 O 4.635153 5.039060 5.235363 5.003043 3.290571 20 H 5.502801 5.834709 6.158765 5.823756 4.189263 21 H 4.765453 5.351788 5.274776 5.022637 3.534230 22 O 2.473487 3.419978 2.755027 2.629146 2.425659 23 H 2.803456 3.800728 2.700057 3.066790 2.475849 16 17 18 19 20 16 H 0.000000 17 H 1.774667 0.000000 18 H 1.774917 1.752969 0.000000 19 O 2.577613 4.095407 3.922548 0.000000 20 H 3.415684 5.019242 4.726954 0.962772 0.000000 21 H 2.867481 4.143785 4.358064 0.962862 1.528804 22 O 2.730665 2.622016 3.370308 3.137766 4.048159 23 H 2.827313 2.256337 3.477596 3.742913 4.672570 21 22 23 21 H 0.000000 22 O 2.820552 0.000000 23 H 3.344857 0.963162 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9606390 1.6260676 1.4134747 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 435.8811945846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 435.8466349952 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32176. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.26D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000953 0.001404 0.000229 Rot= 1.000000 0.000060 -0.000051 0.000012 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7179627. Iteration 1 A*A^-1 deviation from unit magnitude is 9.55D-15 for 1543. Iteration 1 A*A^-1 deviation from orthogonality is 7.10D-15 for 1543 1483. Iteration 1 A^-1*A deviation from unit magnitude is 9.10D-15 for 1543. Iteration 1 A^-1*A deviation from orthogonality is 2.25D-15 for 1509 736. Error on total polarization charges = 0.00870 SCF Done: E(RB3LYP) = -388.115998579 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20464074D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17026 -19.14714 -10.31916 -10.29590 -10.21663 Alpha occ. eigenvalues -- -10.21442 -10.20943 -10.19351 -1.08073 -1.03164 Alpha occ. eigenvalues -- -0.89971 -0.80274 -0.75931 -0.73225 -0.68463 Alpha occ. eigenvalues -- -0.58847 -0.55169 -0.53626 -0.52999 -0.50657 Alpha occ. eigenvalues -- -0.48098 -0.46299 -0.45719 -0.43813 -0.43295 Alpha occ. eigenvalues -- -0.42774 -0.42446 -0.41443 -0.40399 -0.39760 Alpha occ. eigenvalues -- -0.37236 -0.33807 -0.32282 Alpha virt. eigenvalues -- -0.13626 -0.00008 0.02884 0.04271 0.05931 Alpha virt. eigenvalues -- 0.06582 0.07045 0.07699 0.08481 0.09384 Alpha virt. eigenvalues -- 0.10573 0.10903 0.11590 0.12381 0.12596 Alpha virt. eigenvalues -- 0.12901 0.13874 0.14246 0.15663 0.17042 Alpha virt. eigenvalues -- 0.18433 0.19129 0.19742 0.21064 0.23000 Alpha virt. eigenvalues -- 0.23539 0.24133 0.27126 0.28549 0.29151 Alpha virt. eigenvalues -- 0.30401 0.31060 0.32014 0.33269 0.34951 Alpha virt. eigenvalues -- 0.35781 0.37810 0.38056 0.39006 0.39600 Alpha virt. eigenvalues -- 0.40035 0.40890 0.41213 0.42075 0.42721 Alpha virt. eigenvalues -- 0.43441 0.43820 0.44244 0.45164 0.45415 Alpha virt. eigenvalues -- 0.46236 0.46823 0.47861 0.48235 0.48627 Alpha virt. eigenvalues -- 0.49683 0.50336 0.51981 0.53583 0.54105 Alpha virt. eigenvalues -- 0.55875 0.57849 0.59395 0.60227 0.60516 Alpha virt. eigenvalues -- 0.61876 0.64167 0.66387 0.69456 0.70406 Alpha virt. eigenvalues -- 0.71111 0.72141 0.75278 0.76598 0.77675 Alpha virt. eigenvalues -- 0.78877 0.79668 0.81631 0.83097 0.85311 Alpha virt. eigenvalues -- 0.86034 0.87139 0.89175 0.90200 0.91165 Alpha virt. eigenvalues -- 0.92480 0.94732 0.95320 0.95720 0.97723 Alpha virt. eigenvalues -- 0.98516 0.99186 0.99946 1.00935 1.02084 Alpha virt. eigenvalues -- 1.03835 1.04861 1.05838 1.07392 1.07855 Alpha virt. eigenvalues -- 1.10042 1.11035 1.11470 1.13262 1.15309 Alpha virt. eigenvalues -- 1.16291 1.17422 1.19000 1.19900 1.20451 Alpha virt. eigenvalues -- 1.22155 1.24348 1.25086 1.26315 1.27136 Alpha virt. eigenvalues -- 1.27696 1.30748 1.31470 1.33331 1.33788 Alpha virt. eigenvalues -- 1.35305 1.36031 1.39887 1.40614 1.41245 Alpha virt. eigenvalues -- 1.41563 1.42803 1.43794 1.45279 1.45736 Alpha virt. eigenvalues -- 1.45986 1.46636 1.48391 1.48753 1.50966 Alpha virt. eigenvalues -- 1.51371 1.51843 1.53679 1.54682 1.55530 Alpha virt. eigenvalues -- 1.57988 1.58852 1.59257 1.59866 1.63822 Alpha virt. eigenvalues -- 1.65159 1.71451 1.73062 1.75255 1.76397 Alpha virt. eigenvalues -- 1.79279 1.80358 1.83539 1.85178 1.86900 Alpha virt. eigenvalues -- 1.89735 1.91915 1.95430 1.96391 1.97077 Alpha virt. eigenvalues -- 1.98234 2.00445 2.03271 2.05146 2.05298 Alpha virt. eigenvalues -- 2.09852 2.11835 2.15576 2.18249 2.20707 Alpha virt. eigenvalues -- 2.23882 2.26101 2.30671 2.32873 2.33632 Alpha virt. eigenvalues -- 2.37751 2.41270 2.43420 2.44493 2.48250 Alpha virt. eigenvalues -- 2.48599 2.50417 2.52423 2.52944 2.56409 Alpha virt. eigenvalues -- 2.58147 2.59497 2.60349 2.60611 2.63439 Alpha virt. eigenvalues -- 2.66928 2.68012 2.69969 2.70637 2.73058 Alpha virt. eigenvalues -- 2.73639 2.76193 2.76705 2.78161 2.78572 Alpha virt. eigenvalues -- 2.81170 2.82101 2.83443 2.84790 2.87062 Alpha virt. eigenvalues -- 2.88931 2.90082 2.91979 2.93675 2.95219 Alpha virt. eigenvalues -- 2.95750 2.97350 2.98663 2.99321 2.99659 Alpha virt. eigenvalues -- 3.01444 3.02428 3.03561 3.04471 3.07122 Alpha virt. eigenvalues -- 3.07357 3.09504 3.10080 3.10250 3.11282 Alpha virt. eigenvalues -- 3.14041 3.14476 3.14747 3.17192 3.17954 Alpha virt. eigenvalues -- 3.19627 3.21441 3.22466 3.24894 3.25731 Alpha virt. eigenvalues -- 3.27802 3.28980 3.30074 3.30555 3.31780 Alpha virt. eigenvalues -- 3.32495 3.33540 3.33892 3.34832 3.35848 Alpha virt. eigenvalues -- 3.38023 3.38519 3.40180 3.41423 3.42151 Alpha virt. eigenvalues -- 3.42950 3.43373 3.45790 3.47477 3.49155 Alpha virt. eigenvalues -- 3.49522 3.50587 3.52520 3.53521 3.54658 Alpha virt. eigenvalues -- 3.56245 3.56918 3.57908 3.58543 3.62701 Alpha virt. eigenvalues -- 3.64020 3.64345 3.65894 3.67518 3.68362 Alpha virt. eigenvalues -- 3.69831 3.70151 3.71322 3.71894 3.74066 Alpha virt. eigenvalues -- 3.76167 3.78189 3.81721 3.82250 3.83990 Alpha virt. eigenvalues -- 3.86349 3.87696 3.88824 3.90206 3.91056 Alpha virt. eigenvalues -- 3.92911 3.93687 3.94147 3.95581 3.96853 Alpha virt. eigenvalues -- 3.99091 3.99339 4.00077 4.01587 4.02401 Alpha virt. eigenvalues -- 4.04275 4.05491 4.05741 4.07295 4.07580 Alpha virt. eigenvalues -- 4.08333 4.09464 4.09997 4.10710 4.11628 Alpha virt. eigenvalues -- 4.12994 4.14899 4.15527 4.15746 4.16792 Alpha virt. eigenvalues -- 4.17289 4.17820 4.20255 4.21221 4.21614 Alpha virt. eigenvalues -- 4.22549 4.24274 4.26718 4.28429 4.30072 Alpha virt. eigenvalues -- 4.31828 4.35645 4.37314 4.39061 4.40722 Alpha virt. eigenvalues -- 4.43255 4.44165 4.45750 4.47904 4.49549 Alpha virt. eigenvalues -- 4.51169 4.53308 4.55260 4.57509 4.60069 Alpha virt. eigenvalues -- 4.60480 4.63247 4.64066 4.65555 4.67148 Alpha virt. eigenvalues -- 4.67917 4.71446 4.71575 4.73202 4.74280 Alpha virt. eigenvalues -- 4.75501 4.76448 4.79284 4.81545 4.83608 Alpha virt. eigenvalues -- 4.85783 4.88632 4.99069 5.02191 5.05132 Alpha virt. eigenvalues -- 5.06170 5.08071 5.09443 5.12231 5.15453 Alpha virt. eigenvalues -- 5.17393 5.18885 5.21280 5.21548 5.22643 Alpha virt. eigenvalues -- 5.24232 5.27142 5.27695 5.29242 5.30373 Alpha virt. eigenvalues -- 5.31528 5.32561 5.33429 5.33838 5.36028 Alpha virt. eigenvalues -- 5.38017 5.38326 5.39020 5.40272 5.42186 Alpha virt. eigenvalues -- 5.46244 5.47792 5.53254 5.54047 5.56928 Alpha virt. eigenvalues -- 5.58786 5.60448 5.62257 5.63922 5.65018 Alpha virt. eigenvalues -- 5.66464 5.67033 5.70465 5.71292 5.73412 Alpha virt. eigenvalues -- 5.81179 5.90462 6.06629 6.11021 6.39844 Alpha virt. eigenvalues -- 6.43790 6.48848 6.53645 6.56515 6.60782 Alpha virt. eigenvalues -- 6.66601 6.72421 6.73761 6.75503 6.87084 Alpha virt. eigenvalues -- 6.92689 7.07215 7.36793 7.39145 7.39380 Alpha virt. eigenvalues -- 7.48947 7.67068 22.75251 22.85685 23.56570 Alpha virt. eigenvalues -- 23.59458 23.74567 23.80448 43.75097 44.29943 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.325816 0.219797 0.296539 -0.020941 -0.026741 -0.041670 2 C 0.219797 4.749701 -0.024397 -0.001224 0.003530 0.007110 3 C 0.296539 -0.024397 4.804696 0.405914 0.383426 0.428503 4 H -0.020941 -0.001224 0.405914 0.510660 -0.010033 -0.018980 5 H -0.026741 0.003530 0.383426 -0.010033 0.502266 -0.012985 6 H -0.041670 0.007110 0.428503 -0.018980 -0.012985 0.525313 7 C 0.281210 -0.026210 -0.039280 -0.007433 -0.005200 0.005076 8 H -0.025469 -0.008302 0.004434 0.000032 -0.000060 -0.000209 9 H -0.034379 0.004920 -0.004658 0.000840 -0.001833 0.000092 10 H -0.028811 0.001655 -0.008620 0.001615 0.001123 0.000062 11 C -0.019244 0.301074 -0.009835 -0.003194 0.002313 -0.003011 12 H 0.007379 -0.035330 -0.008824 -0.000114 0.000223 0.000007 13 H 0.010897 -0.033751 0.000495 0.000115 -0.000064 0.000028 14 H -0.006074 -0.024425 0.001536 0.000250 -0.000107 0.000028 15 C -0.060091 0.326841 -0.011298 0.000530 -0.000157 -0.005656 16 H -0.003987 -0.042475 0.000421 -0.000029 0.000298 -0.000318 17 H 0.015510 -0.032626 0.000424 0.000026 -0.000024 0.000205 18 H -0.014459 -0.014686 -0.002400 0.000054 0.000398 -0.001015 19 O -0.007901 0.019068 -0.010198 0.000411 0.008483 -0.000161 20 H 0.000105 -0.002275 0.000048 -0.000035 -0.000655 0.000008 21 H -0.003038 -0.003594 0.001315 -0.000062 -0.000483 0.000003 22 O -0.091094 0.290127 -0.000399 -0.000105 0.000071 0.000039 23 H 0.013104 -0.033910 -0.000305 0.000019 0.000013 -0.000031 7 8 9 10 11 12 1 C 0.281210 -0.025469 -0.034379 -0.028811 -0.019244 0.007379 2 C -0.026210 -0.008302 0.004920 0.001655 0.301074 -0.035330 3 C -0.039280 0.004434 -0.004658 -0.008620 -0.009835 -0.008824 4 H -0.007433 0.000032 0.000840 0.001615 -0.003194 -0.000114 5 H -0.005200 -0.000060 -0.001833 0.001123 0.002313 0.000223 6 H 0.005076 -0.000209 0.000092 0.000062 -0.003011 0.000007 7 C 4.821909 0.416777 0.385881 0.404673 -0.001051 0.000933 8 H 0.416777 0.514248 -0.014023 -0.018485 -0.004120 0.000381 9 H 0.385881 -0.014023 0.506337 -0.007544 0.001405 -0.000035 10 H 0.404673 -0.018485 -0.007544 0.514272 -0.002339 0.000132 11 C -0.001051 -0.004120 0.001405 -0.002339 4.924774 0.401193 12 H 0.000933 0.000381 -0.000035 0.000132 0.401193 0.520175 13 H -0.000126 -0.000017 -0.000040 0.000112 0.390399 -0.014456 14 H -0.005478 0.001351 0.000115 -0.000432 0.408249 -0.008765 15 C 0.005049 0.000798 0.000473 -0.000175 -0.021516 -0.005821 16 H 0.000488 0.000018 -0.000200 -0.000073 0.006160 -0.000262 17 H -0.000703 -0.000019 0.000009 0.000018 -0.009784 0.000886 18 H -0.000151 -0.000125 -0.000036 -0.000055 -0.003636 -0.000932 19 O -0.005712 -0.001227 0.015535 0.001236 0.000828 -0.000037 20 H 0.000119 -0.000006 0.000602 -0.000012 -0.000055 0.000000 21 H 0.000340 0.000027 -0.000143 -0.000028 0.000082 -0.000017 22 O -0.004361 0.014181 -0.000309 0.000955 -0.033960 0.004703 23 H -0.000687 -0.000779 0.000072 -0.000017 -0.002403 0.000164 13 14 15 16 17 18 1 C 0.010897 -0.006074 -0.060091 -0.003987 0.015510 -0.014459 2 C -0.033751 -0.024425 0.326841 -0.042475 -0.032626 -0.014686 3 C 0.000495 0.001536 -0.011298 0.000421 0.000424 -0.002400 4 H 0.000115 0.000250 0.000530 -0.000029 0.000026 0.000054 5 H -0.000064 -0.000107 -0.000157 0.000298 -0.000024 0.000398 6 H 0.000028 0.000028 -0.005656 -0.000318 0.000205 -0.001015 7 C -0.000126 -0.005478 0.005049 0.000488 -0.000703 -0.000151 8 H -0.000017 0.001351 0.000798 0.000018 -0.000019 -0.000125 9 H -0.000040 0.000115 0.000473 -0.000200 0.000009 -0.000036 10 H 0.000112 -0.000432 -0.000175 -0.000073 0.000018 -0.000055 11 C 0.390399 0.408249 -0.021516 0.006160 -0.009784 -0.003636 12 H -0.014456 -0.008765 -0.005821 -0.000262 0.000886 -0.000932 13 H 0.533879 -0.016788 -0.009696 0.000066 0.002716 -0.000069 14 H -0.016788 0.497849 0.005870 -0.000250 0.000060 -0.000197 15 C -0.009696 0.005870 4.890963 0.406912 0.398540 0.395991 16 H 0.000066 -0.000250 0.406912 0.530578 -0.018922 -0.014512 17 H 0.002716 0.000060 0.398540 -0.018922 0.561734 -0.020083 18 H -0.000069 -0.000197 0.395991 -0.014512 -0.020083 0.574183 19 O -0.000013 -0.000043 -0.023177 0.022432 0.000459 0.000372 20 H 0.000001 0.000000 0.001645 -0.001041 -0.000021 -0.000014 21 H -0.000001 -0.000003 0.002258 -0.001443 -0.000158 0.000026 22 O -0.000707 0.003122 -0.027954 -0.000090 -0.004484 0.005408 23 H 0.001862 -0.000485 -0.007755 -0.000626 0.004223 0.000588 19 20 21 22 23 1 C -0.007901 0.000105 -0.003038 -0.091094 0.013104 2 C 0.019068 -0.002275 -0.003594 0.290127 -0.033910 3 C -0.010198 0.000048 0.001315 -0.000399 -0.000305 4 H 0.000411 -0.000035 -0.000062 -0.000105 0.000019 5 H 0.008483 -0.000655 -0.000483 0.000071 0.000013 6 H -0.000161 0.000008 0.000003 0.000039 -0.000031 7 C -0.005712 0.000119 0.000340 -0.004361 -0.000687 8 H -0.001227 -0.000006 0.000027 0.014181 -0.000779 9 H 0.015535 0.000602 -0.000143 -0.000309 0.000072 10 H 0.001236 -0.000012 -0.000028 0.000955 -0.000017 11 C 0.000828 -0.000055 0.000082 -0.033960 -0.002403 12 H -0.000037 0.000000 -0.000017 0.004703 0.000164 13 H -0.000013 0.000001 -0.000001 -0.000707 0.001862 14 H -0.000043 0.000000 -0.000003 0.003122 -0.000485 15 C -0.023177 0.001645 0.002258 -0.027954 -0.007755 16 H 0.022432 -0.001041 -0.001443 -0.000090 -0.000626 17 H 0.000459 -0.000021 -0.000158 -0.004484 0.004223 18 H 0.000372 -0.000014 0.000026 0.005408 0.000588 19 O 7.778494 0.308907 0.305871 -0.003355 0.000013 20 H 0.308907 0.489140 -0.012253 0.000188 0.000013 21 H 0.305871 -0.012253 0.469736 0.007960 -0.000284 22 O -0.003355 0.000188 0.007960 7.878634 0.330978 23 H 0.000013 0.000013 -0.000284 0.330978 0.476409 Mulliken charges: 1 1 C 0.213541 2 C 0.359382 3 C -0.207535 4 H 0.141686 5 H 0.156196 6 H 0.117561 7 C -0.226063 8 H 0.120593 9 H 0.146920 10 H 0.140738 11 C -0.322328 12 H 0.138415 13 H 0.135157 14 H 0.144616 15 C -0.262574 16 H 0.116856 17 H 0.102015 18 H 0.095350 19 O -0.410285 20 H 0.215591 21 H 0.233888 22 O -0.369547 23 H 0.219826 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.213541 2 C 0.359382 3 C 0.207909 7 C 0.182189 11 C 0.095860 15 C 0.051647 19 O 0.039194 22 O -0.149721 Electronic spatial extent (au): = 1102.0043 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3061 Y= 1.2567 Z= -0.1626 Tot= 1.3036 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0546 YY= -35.0998 ZZ= -44.4760 XY= -3.6955 XZ= 2.3009 YZ= 2.3725 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1555 YY= 2.1104 ZZ= -7.2659 XY= -3.6955 XZ= 2.3009 YZ= 2.3725 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -39.0510 YYY= 3.8373 ZZZ= 15.1964 XYY= 5.4275 XXY= 3.5317 XXZ= -4.5010 XZZ= 0.0278 YZZ= 5.8658 YYZ= -3.9313 XYZ= -2.0715 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -336.5487 YYYY= -397.2998 ZZZZ= -326.5607 XXXY= 4.6871 XXXZ= 16.8614 YYYX= 6.4894 YYYZ= 26.0611 ZZZX= 3.8156 ZZZY= 7.9227 XXYY= -158.9797 XXZZ= -137.1983 YYZZ= -114.1028 XXYZ= 14.5633 YYXZ= 0.0678 ZZXY= 4.8101 N-N= 4.358466349952D+02 E-N=-1.765037069495D+03 KE= 3.860707532153D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.907 -11.823 121.113 -0.429 3.739 111.810 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32176. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168440 0.000109099 0.000022209 2 6 0.000255096 0.000158273 -0.000009154 3 6 -0.000331641 0.000145237 0.000001740 4 1 -0.000599600 0.000225492 -0.000076129 5 1 -0.000340417 -0.000039706 -0.000005197 6 1 -0.000205943 0.000251108 0.000011668 7 6 -0.000488159 0.000045484 0.000055076 8 1 -0.000496662 0.000061860 0.000035049 9 1 -0.000489846 -0.000037192 0.000143626 10 1 -0.000633245 0.000113497 0.000050915 11 6 0.000304543 -0.000620991 -0.000059502 12 1 0.000505523 -0.001087467 0.000106989 13 1 0.000063135 -0.000843419 -0.000406055 14 1 0.000463504 -0.000459101 0.000158519 15 6 -0.000026049 0.000233051 0.000043283 16 1 -0.000058857 0.000429488 -0.000049651 17 1 -0.000149462 0.000161508 0.000127300 18 1 -0.000025913 0.000208220 0.000065757 19 8 0.000619326 0.000149693 -0.000008786 20 1 0.000627086 0.000235530 -0.000030229 21 1 0.000571049 -0.000039227 0.000162737 22 8 0.000043601 -0.000069516 0.000047427 23 1 0.000561373 0.000669079 -0.000387591 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087467 RMS 0.000336852 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 79 Step number 1 out of a maximum of 40 Point Number: 9 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.89913 # OF POINTS ALONG THE PATH = 79 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.028099 0.696440 -0.040130 2 6 0 0.475346 -0.663419 -0.180476 3 6 0 -0.110526 1.339738 1.273409 4 1 0 0.320004 2.339958 1.250804 5 1 0 -1.183983 1.470467 1.458140 6 1 0 0.302215 0.753014 2.084419 7 6 0 -0.313584 1.495528 -1.235400 8 1 0 -0.049635 0.990102 -2.156036 9 1 0 -1.394125 1.673739 -1.232324 10 1 0 0.158358 2.475559 -1.158439 11 6 0 2.014740 -0.198109 -0.255485 12 1 0 2.328026 0.404883 0.592080 13 1 0 2.569360 -1.134438 -0.242102 14 1 0 2.201503 0.328435 -1.185823 15 6 0 0.271191 -1.643274 0.967748 16 1 0 -0.789739 -1.839984 1.097244 17 1 0 0.781294 -2.573116 0.717322 18 1 0 0.691599 -1.284640 1.902493 19 8 0 -2.601592 -0.408407 -0.018072 20 1 0 -3.466250 0.001870 0.086658 21 1 0 -2.653009 -0.895916 -0.846795 22 8 0 0.079611 -1.210413 -1.411726 23 1 0 0.397293 -2.118017 -1.467509 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.456836 0.000000 3 C 1.464927 2.543554 0.000000 4 H 2.118688 3.330611 1.089177 0.000000 5 H 2.044504 3.160998 1.097054 1.749565 0.000000 6 H 2.150817 2.676939 1.082745 1.792658 1.765149 7 C 1.465848 2.529096 2.521830 2.701056 2.830791 8 H 2.136296 2.629177 3.447760 3.683111 3.818346 9 H 2.059725 3.172320 2.835116 3.089985 2.706303 10 H 2.109655 3.303040 2.697456 2.418464 3.107824 11 C 2.240489 1.609930 3.036321 3.403355 3.994057 12 H 2.456832 2.273881 2.699018 2.865413 3.770907 13 H 3.184290 2.147219 3.949697 4.399978 4.874827 14 H 2.533607 2.230272 3.523639 3.677420 4.444805 15 C 2.565084 1.523225 3.022830 3.993575 3.471801 16 H 2.882215 2.148793 3.256224 4.327473 3.353321 17 H 3.452369 2.132273 4.051543 4.963435 4.556500 18 H 2.866431 2.184363 2.815406 3.701418 3.362421 19 O 2.800721 3.091755 3.305956 4.207051 2.778306 20 H 3.509898 4.006264 3.802520 4.599740 3.040803 21 H 3.174344 3.206968 3.994701 4.869251 3.615319 22 O 2.351376 1.404203 3.708015 4.444322 4.125521 23 H 3.184265 1.943812 4.441462 5.221949 4.892553 6 7 8 9 10 6 H 0.000000 7 C 3.457127 0.000000 8 H 4.261627 1.082911 0.000000 9 H 3.837458 1.095143 1.768688 0.000000 10 H 3.674776 1.090465 1.801401 1.748879 0.000000 11 C 3.051644 3.041337 3.047225 4.009787 3.377866 12 H 2.540114 3.392240 3.680747 4.335073 3.472676 13 H 3.757009 4.026751 3.877621 4.957379 4.436742 14 H 3.805528 2.773125 2.539043 3.839341 2.964006 15 C 2.643882 3.879162 4.098247 4.314646 4.636614 16 H 2.981697 4.097998 4.375040 4.258923 4.960938 17 H 3.627893 4.643893 4.652220 5.154546 5.421775 18 H 2.082487 4.311159 4.711214 4.788458 4.877781 19 O 3.768482 3.215872 3.610983 2.695871 4.151508 20 H 4.330889 3.730704 4.204704 2.971290 4.561490 21 H 4.477090 3.367926 3.471129 2.887308 4.400881 22 O 4.015922 2.740038 2.326578 3.243827 3.695503 23 H 4.568157 3.690112 3.214688 4.200227 4.610158 11 12 13 14 15 11 C 0.000000 12 H 1.086331 0.000000 13 H 1.088345 1.767374 0.000000 14 H 1.085199 1.784038 1.779305 0.000000 15 C 2.573862 2.926883 2.646551 3.500229 0.000000 16 H 3.520047 3.874929 3.684452 4.343036 1.086755 17 H 2.847526 3.358057 2.487463 3.749394 1.089736 18 H 2.754655 2.692501 2.854441 3.797303 1.085868 19 O 4.627214 5.033375 5.226476 4.997629 3.278661 20 H 5.495299 5.830224 6.150436 5.818013 4.177474 21 H 4.756519 5.345386 5.262669 5.017994 3.521656 22 O 2.471109 3.417571 2.751843 2.630876 2.426102 23 H 2.787685 3.786115 2.680845 3.052810 2.484303 16 17 18 19 20 16 H 0.000000 17 H 1.774814 0.000000 18 H 1.775160 1.752953 0.000000 19 O 2.564401 4.082975 3.911708 0.000000 20 H 3.402561 5.006987 4.715938 0.962772 0.000000 21 H 2.853477 4.129637 4.346964 0.962855 1.529285 22 O 2.728931 2.623388 3.371066 3.126393 4.035829 23 H 2.839772 2.264523 3.483971 3.743921 4.672935 21 22 23 21 H 0.000000 22 O 2.808073 0.000000 23 H 3.344123 0.963213 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9655449 1.6275218 1.4169273 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.0557590363 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.0211689158 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32182. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.32D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000933 0.001196 0.000323 Rot= 1.000000 0.000089 -0.000093 0.000012 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7124043. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1523. Iteration 1 A*A^-1 deviation from orthogonality is 2.47D-15 for 1405 307. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1523. Iteration 1 A^-1*A deviation from orthogonality is 1.48D-15 for 1533 1505. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -388.116257302 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20689982D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32182. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.60D-01 1.77D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.87D-02 1.99D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 2.08D-04 2.78D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.84D-07 9.20D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.06D-09 2.81D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-12 1.51D-07. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.81D-15 3.23D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16966 -19.14752 -10.31986 -10.29520 -10.21569 Alpha occ. eigenvalues -- -10.21466 -10.20955 -10.19305 -1.07995 -1.03205 Alpha occ. eigenvalues -- -0.89921 -0.80298 -0.75933 -0.73168 -0.68438 Alpha occ. eigenvalues -- -0.58794 -0.55219 -0.53621 -0.52980 -0.50665 Alpha occ. eigenvalues -- -0.48057 -0.46222 -0.45718 -0.43855 -0.43307 Alpha occ. eigenvalues -- -0.42757 -0.42450 -0.41452 -0.40342 -0.39734 Alpha occ. eigenvalues -- -0.37208 -0.33839 -0.32262 Alpha virt. eigenvalues -- -0.13762 -0.00008 0.02881 0.04290 0.05931 Alpha virt. eigenvalues -- 0.06585 0.07062 0.07748 0.08496 0.09416 Alpha virt. eigenvalues -- 0.10633 0.10920 0.11598 0.12405 0.12614 Alpha virt. eigenvalues -- 0.12910 0.13903 0.14255 0.15656 0.16972 Alpha virt. eigenvalues -- 0.18399 0.19110 0.19766 0.21053 0.23018 Alpha virt. eigenvalues -- 0.23556 0.24123 0.27178 0.28495 0.29164 Alpha virt. eigenvalues -- 0.30383 0.31110 0.32058 0.33270 0.34909 Alpha virt. eigenvalues -- 0.35839 0.37820 0.38046 0.38982 0.39626 Alpha virt. eigenvalues -- 0.40009 0.40880 0.41240 0.42039 0.42742 Alpha virt. eigenvalues -- 0.43489 0.43772 0.44216 0.45188 0.45416 Alpha virt. eigenvalues -- 0.46220 0.46921 0.47909 0.48296 0.48696 Alpha virt. eigenvalues -- 0.49670 0.50347 0.51947 0.53541 0.54118 Alpha virt. eigenvalues -- 0.55966 0.57872 0.59326 0.60081 0.60593 Alpha virt. eigenvalues -- 0.61905 0.64230 0.66405 0.69515 0.70440 Alpha virt. eigenvalues -- 0.70966 0.72253 0.75430 0.76756 0.77712 Alpha virt. eigenvalues -- 0.78859 0.79554 0.81733 0.83195 0.85370 Alpha virt. eigenvalues -- 0.86015 0.87132 0.89214 0.90267 0.91125 Alpha virt. eigenvalues -- 0.92472 0.94953 0.95109 0.95765 0.97729 Alpha virt. eigenvalues -- 0.98454 0.99047 0.99990 1.00939 1.02160 Alpha virt. eigenvalues -- 1.03971 1.04801 1.06019 1.07326 1.07878 Alpha virt. eigenvalues -- 1.10136 1.11011 1.11446 1.13334 1.15173 Alpha virt. eigenvalues -- 1.16312 1.17315 1.18988 1.19884 1.20474 Alpha virt. eigenvalues -- 1.22127 1.24411 1.25154 1.26426 1.27129 Alpha virt. eigenvalues -- 1.27641 1.30825 1.31540 1.33294 1.33907 Alpha virt. eigenvalues -- 1.35371 1.36002 1.39968 1.40520 1.41397 Alpha virt. eigenvalues -- 1.41626 1.42662 1.43789 1.45203 1.45722 Alpha virt. eigenvalues -- 1.46031 1.46626 1.48503 1.48708 1.50977 Alpha virt. eigenvalues -- 1.51417 1.51864 1.53742 1.54669 1.55507 Alpha virt. eigenvalues -- 1.58146 1.58772 1.59224 1.60123 1.63873 Alpha virt. eigenvalues -- 1.65385 1.71396 1.73009 1.75401 1.76424 Alpha virt. eigenvalues -- 1.79374 1.80326 1.83542 1.85232 1.86980 Alpha virt. eigenvalues -- 1.89796 1.91927 1.95739 1.96638 1.97284 Alpha virt. eigenvalues -- 1.98200 2.00561 2.03196 2.05214 2.05314 Alpha virt. eigenvalues -- 2.09932 2.11703 2.15551 2.18140 2.20846 Alpha virt. eigenvalues -- 2.24191 2.26002 2.30718 2.32740 2.33621 Alpha virt. eigenvalues -- 2.37823 2.41265 2.43356 2.44421 2.48266 Alpha virt. eigenvalues -- 2.48716 2.50410 2.52551 2.52941 2.56316 Alpha virt. eigenvalues -- 2.58124 2.59491 2.60351 2.60947 2.63486 Alpha virt. eigenvalues -- 2.67074 2.68038 2.69994 2.70721 2.73159 Alpha virt. eigenvalues -- 2.73502 2.76367 2.76775 2.78045 2.78632 Alpha virt. eigenvalues -- 2.81209 2.82113 2.83338 2.84854 2.87019 Alpha virt. eigenvalues -- 2.88805 2.89943 2.91915 2.93850 2.95019 Alpha virt. eigenvalues -- 2.95687 2.97482 2.98473 2.99354 2.99544 Alpha virt. eigenvalues -- 3.01389 3.02492 3.03650 3.04480 3.07018 Alpha virt. eigenvalues -- 3.07338 3.09352 3.10065 3.10331 3.11455 Alpha virt. eigenvalues -- 3.13853 3.14554 3.14673 3.17386 3.18070 Alpha virt. eigenvalues -- 3.19711 3.21399 3.22563 3.25159 3.25444 Alpha virt. eigenvalues -- 3.27750 3.29042 3.29997 3.30468 3.31692 Alpha virt. eigenvalues -- 3.32516 3.33543 3.33980 3.34775 3.36030 Alpha virt. eigenvalues -- 3.38021 3.38539 3.40102 3.41417 3.42106 Alpha virt. eigenvalues -- 3.42864 3.43344 3.45705 3.47270 3.49218 Alpha virt. eigenvalues -- 3.49470 3.50638 3.52545 3.53350 3.54904 Alpha virt. eigenvalues -- 3.56205 3.56835 3.57803 3.58637 3.62524 Alpha virt. eigenvalues -- 3.64091 3.64207 3.65776 3.67777 3.68445 Alpha virt. eigenvalues -- 3.69973 3.70232 3.71352 3.72144 3.73946 Alpha virt. eigenvalues -- 3.76358 3.78140 3.81673 3.82443 3.83894 Alpha virt. eigenvalues -- 3.86278 3.87585 3.88881 3.90115 3.91066 Alpha virt. eigenvalues -- 3.92925 3.93635 3.94140 3.95642 3.96779 Alpha virt. eigenvalues -- 3.99213 3.99428 4.00237 4.01602 4.02585 Alpha virt. eigenvalues -- 4.04159 4.05558 4.05712 4.07247 4.07582 Alpha virt. eigenvalues -- 4.08312 4.09409 4.10107 4.10780 4.11665 Alpha virt. eigenvalues -- 4.13046 4.14892 4.15512 4.15935 4.16688 Alpha virt. eigenvalues -- 4.17295 4.17825 4.20447 4.21368 4.21686 Alpha virt. eigenvalues -- 4.22499 4.24331 4.26823 4.28215 4.30055 Alpha virt. eigenvalues -- 4.31716 4.35764 4.37376 4.39150 4.40829 Alpha virt. eigenvalues -- 4.43478 4.44075 4.45653 4.47895 4.49589 Alpha virt. eigenvalues -- 4.51281 4.53498 4.55436 4.57634 4.60040 Alpha virt. eigenvalues -- 4.60637 4.63307 4.63986 4.65604 4.67300 Alpha virt. eigenvalues -- 4.67894 4.71356 4.71681 4.73153 4.74358 Alpha virt. eigenvalues -- 4.75568 4.76328 4.79002 4.81455 4.83392 Alpha virt. eigenvalues -- 4.85703 4.88901 4.98943 5.02322 5.05212 Alpha virt. eigenvalues -- 5.06292 5.08129 5.09401 5.12290 5.15292 Alpha virt. eigenvalues -- 5.17337 5.18819 5.21272 5.21701 5.22646 Alpha virt. eigenvalues -- 5.24277 5.27255 5.27586 5.29174 5.30399 Alpha virt. eigenvalues -- 5.31566 5.32542 5.33481 5.33938 5.36090 Alpha virt. eigenvalues -- 5.37884 5.38049 5.38990 5.40131 5.42223 Alpha virt. eigenvalues -- 5.46350 5.47889 5.53230 5.54222 5.56799 Alpha virt. eigenvalues -- 5.58800 5.60593 5.62448 5.63778 5.64999 Alpha virt. eigenvalues -- 5.66308 5.66869 5.70479 5.71117 5.73504 Alpha virt. eigenvalues -- 5.80880 5.90598 6.06429 6.10933 6.39882 Alpha virt. eigenvalues -- 6.43909 6.48840 6.53765 6.56679 6.60877 Alpha virt. eigenvalues -- 6.66670 6.72416 6.73687 6.75501 6.87183 Alpha virt. eigenvalues -- 6.92796 7.07250 7.36837 7.39139 7.39376 Alpha virt. eigenvalues -- 7.48856 7.67284 22.74853 22.85002 23.56406 Alpha virt. eigenvalues -- 23.59218 23.74614 23.80072 43.75576 44.29957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.317405 0.223262 0.297326 -0.021146 -0.026049 -0.041485 2 C 0.223262 4.749015 -0.024603 -0.001018 0.003359 0.006930 3 C 0.297326 -0.024603 4.803545 0.405551 0.383186 0.428414 4 H -0.021146 -0.001018 0.405551 0.510147 -0.009873 -0.018877 5 H -0.026049 0.003359 0.383186 -0.009873 0.501587 -0.012968 6 H -0.041485 0.006930 0.428414 -0.018877 -0.012968 0.524939 7 C 0.282194 -0.026436 -0.039380 -0.007343 -0.005362 0.005082 8 H -0.025734 -0.008362 0.004440 0.000030 -0.000059 -0.000208 9 H -0.033586 0.004630 -0.004691 0.000863 -0.001911 0.000094 10 H -0.029083 0.001847 -0.008655 0.001540 0.001151 0.000060 11 C -0.020408 0.303973 -0.009432 -0.002992 0.002201 -0.002915 12 H 0.006343 -0.034654 -0.008460 -0.000104 0.000204 0.000056 13 H 0.011073 -0.033856 0.000449 0.000109 -0.000059 0.000018 14 H -0.005752 -0.025129 0.001526 0.000238 -0.000103 0.000029 15 C -0.059199 0.326869 -0.011360 0.000524 -0.000196 -0.005593 16 H -0.003959 -0.042417 0.000358 -0.000028 0.000289 -0.000313 17 H 0.015387 -0.032304 0.000432 0.000025 -0.000021 0.000198 18 H -0.014454 -0.014870 -0.002372 0.000056 0.000406 -0.001065 19 O -0.007186 0.019083 -0.010656 0.000430 0.008448 -0.000152 20 H 0.000092 -0.002347 0.000068 -0.000037 -0.000662 0.000007 21 H -0.003029 -0.003663 0.001379 -0.000064 -0.000485 0.000003 22 O -0.090697 0.287113 -0.000396 -0.000103 0.000066 0.000041 23 H 0.012991 -0.033532 -0.000319 0.000019 0.000013 -0.000031 7 8 9 10 11 12 1 C 0.282194 -0.025734 -0.033586 -0.029083 -0.020408 0.006343 2 C -0.026436 -0.008362 0.004630 0.001847 0.303973 -0.034654 3 C -0.039380 0.004440 -0.004691 -0.008655 -0.009432 -0.008460 4 H -0.007343 0.000030 0.000863 0.001540 -0.002992 -0.000104 5 H -0.005362 -0.000059 -0.001911 0.001151 0.002201 0.000204 6 H 0.005082 -0.000208 0.000094 0.000060 -0.002915 0.000056 7 C 4.821216 0.416823 0.385587 0.404358 -0.000957 0.001064 8 H 0.416823 0.513637 -0.013944 -0.018405 -0.003858 0.000367 9 H 0.385587 -0.013944 0.505662 -0.007402 0.001330 -0.000033 10 H 0.404358 -0.018405 -0.007402 0.513887 -0.002192 0.000125 11 C -0.000957 -0.003858 0.001330 -0.002192 4.920444 0.401462 12 H 0.001064 0.000367 -0.000033 0.000125 0.401462 0.521545 13 H -0.000160 -0.000028 -0.000038 0.000105 0.390819 -0.014640 14 H -0.005401 0.001380 0.000106 -0.000413 0.408367 -0.008862 15 C 0.004958 0.000806 0.000472 -0.000166 -0.022542 -0.005830 16 H 0.000507 0.000019 -0.000204 -0.000075 0.006189 -0.000258 17 H -0.000695 -0.000021 0.000009 0.000018 -0.009857 0.000872 18 H -0.000168 -0.000127 -0.000036 -0.000055 -0.003822 -0.000945 19 O -0.005933 -0.001252 0.015502 0.001292 0.000862 -0.000037 20 H 0.000127 -0.000007 0.000637 -0.000014 -0.000057 0.000000 21 H 0.000335 0.000027 -0.000140 -0.000029 0.000079 -0.000017 22 O -0.004668 0.014414 -0.000323 0.000966 -0.033855 0.004752 23 H -0.000662 -0.000797 0.000075 -0.000017 -0.002650 0.000176 13 14 15 16 17 18 1 C 0.011073 -0.005752 -0.059199 -0.003959 0.015387 -0.014454 2 C -0.033856 -0.025129 0.326869 -0.042417 -0.032304 -0.014870 3 C 0.000449 0.001526 -0.011360 0.000358 0.000432 -0.002372 4 H 0.000109 0.000238 0.000524 -0.000028 0.000025 0.000056 5 H -0.000059 -0.000103 -0.000196 0.000289 -0.000021 0.000406 6 H 0.000018 0.000029 -0.005593 -0.000313 0.000198 -0.001065 7 C -0.000160 -0.005401 0.004958 0.000507 -0.000695 -0.000168 8 H -0.000028 0.001380 0.000806 0.000019 -0.000021 -0.000127 9 H -0.000038 0.000106 0.000472 -0.000204 0.000009 -0.000036 10 H 0.000105 -0.000413 -0.000166 -0.000075 0.000018 -0.000055 11 C 0.390819 0.408367 -0.022542 0.006189 -0.009857 -0.003822 12 H -0.014640 -0.008862 -0.005830 -0.000258 0.000872 -0.000945 13 H 0.535706 -0.016993 -0.009877 0.000063 0.002772 -0.000030 14 H -0.016993 0.498959 0.005990 -0.000253 0.000056 -0.000206 15 C -0.009877 0.005990 4.891242 0.406966 0.398309 0.396146 16 H 0.000063 -0.000253 0.406966 0.530604 -0.018789 -0.014563 17 H 0.002772 0.000056 0.398309 -0.018789 0.561760 -0.020002 18 H -0.000030 -0.000206 0.396146 -0.014563 -0.020002 0.574682 19 O -0.000013 -0.000044 -0.023844 0.022676 0.000472 0.000391 20 H 0.000001 0.000000 0.001696 -0.001048 -0.000022 -0.000015 21 H -0.000001 -0.000002 0.002293 -0.001454 -0.000159 0.000027 22 O -0.000760 0.003118 -0.027017 -0.000103 -0.004447 0.005433 23 H 0.001940 -0.000497 -0.007481 -0.000642 0.004135 0.000568 19 20 21 22 23 1 C -0.007186 0.000092 -0.003029 -0.090697 0.012991 2 C 0.019083 -0.002347 -0.003663 0.287113 -0.033532 3 C -0.010656 0.000068 0.001379 -0.000396 -0.000319 4 H 0.000430 -0.000037 -0.000064 -0.000103 0.000019 5 H 0.008448 -0.000662 -0.000485 0.000066 0.000013 6 H -0.000152 0.000007 0.000003 0.000041 -0.000031 7 C -0.005933 0.000127 0.000335 -0.004668 -0.000662 8 H -0.001252 -0.000007 0.000027 0.014414 -0.000797 9 H 0.015502 0.000637 -0.000140 -0.000323 0.000075 10 H 0.001292 -0.000014 -0.000029 0.000966 -0.000017 11 C 0.000862 -0.000057 0.000079 -0.033855 -0.002650 12 H -0.000037 0.000000 -0.000017 0.004752 0.000176 13 H -0.000013 0.000001 -0.000001 -0.000760 0.001940 14 H -0.000044 0.000000 -0.000002 0.003118 -0.000497 15 C -0.023844 0.001696 0.002293 -0.027017 -0.007481 16 H 0.022676 -0.001048 -0.001454 -0.000103 -0.000642 17 H 0.000472 -0.000022 -0.000159 -0.004447 0.004135 18 H 0.000391 -0.000015 0.000027 0.005433 0.000568 19 O 7.778649 0.308942 0.305556 -0.003526 0.000023 20 H 0.308942 0.488864 -0.012161 0.000198 0.000013 21 H 0.305556 -0.012161 0.469542 0.008135 -0.000296 22 O -0.003526 0.000198 0.008135 7.882062 0.330622 23 H 0.000023 0.000013 -0.000296 0.330622 0.476985 Mulliken charges: 1 1 C 0.215695 2 C 0.357112 3 C -0.206350 4 H 0.142056 5 H 0.156837 6 H 0.117735 7 C -0.225084 8 H 0.120859 9 H 0.147342 10 H 0.141157 11 C -0.320189 12 H 0.136874 13 H 0.133399 14 H 0.143888 15 C -0.263165 16 H 0.116436 17 H 0.101872 18 H 0.095020 19 O -0.409681 20 H 0.215724 21 H 0.234126 22 O -0.371026 23 H 0.219364 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.215695 2 C 0.357112 3 C 0.210277 7 C 0.184275 11 C 0.093972 15 C 0.050164 19 O 0.040168 22 O -0.151662 APT charges: 1 1 C 0.248979 2 C 0.139109 3 C -0.978964 4 H 0.498021 5 H 0.387737 6 H 0.326997 7 C -1.028469 8 H 0.347346 9 H 0.386172 10 H 0.490704 11 C -1.054509 12 H 0.326704 13 H 0.465475 14 H 0.384278 15 C -0.997530 16 H 0.279345 17 H 0.458117 18 H 0.325803 19 O -1.135188 20 H 0.743245 21 H 0.424861 22 O -0.687200 23 H 0.648969 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.248979 2 C 0.139109 3 C 0.233791 7 C 0.195753 11 C 0.121947 15 C 0.065734 19 O 0.032918 22 O -0.038231 Electronic spatial extent (au): = 1100.2497 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3546 Y= 1.3197 Z= -0.1656 Tot= 1.3765 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0886 YY= -35.1244 ZZ= -44.4580 XY= -3.8053 XZ= 2.2445 YZ= 2.4092 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1351 YY= 2.0992 ZZ= -7.2343 XY= -3.8053 XZ= 2.2445 YZ= 2.4092 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.9896 YYY= 4.2844 ZZZ= 15.1217 XYY= 5.3609 XXY= 3.5220 XXZ= -4.4894 XZZ= 0.0556 YZZ= 5.8701 YYZ= -3.9515 XYZ= -1.9419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -337.8364 YYYY= -397.0806 ZZZZ= -326.3921 XXXY= 5.7373 XXXZ= 16.7082 YYYX= 7.4859 YYYZ= 25.8843 ZZZX= 3.7788 ZZZY= 8.0832 XXYY= -158.5510 XXZZ= -137.0691 YYZZ= -113.9263 XXYZ= 14.5340 YYXZ= -0.1450 ZZXY= 4.9799 N-N= 4.360211689158D+02 E-N=-1.765392654527D+03 KE= 3.860700220653D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.728 -11.766 121.021 -0.396 3.687 111.955 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15654 LenP2D= 32182. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000168712 0.000099814 0.000012603 2 6 0.000229161 0.000157205 0.000000151 3 6 -0.000224512 0.000137735 -0.000012591 4 1 -0.000519678 0.000190927 -0.000071131 5 1 -0.000260297 -0.000109738 -0.000030011 6 1 -0.000123686 0.000234972 0.000002010 7 6 -0.000366727 0.000047480 0.000040197 8 1 -0.000422648 0.000061259 0.000006650 9 1 -0.000395278 -0.000087518 0.000158259 10 1 -0.000543791 0.000099034 0.000012512 11 6 0.000190360 -0.000535095 -0.000030634 12 1 0.000413169 -0.000966797 0.000110047 13 1 -0.000065380 -0.000670484 -0.000404235 14 1 0.000357422 -0.000307191 0.000178850 15 6 -0.000063213 0.000182801 0.000053763 16 1 -0.000087635 0.000364708 0.000004210 17 1 -0.000188819 0.000124043 0.000137110 18 1 -0.000042949 0.000187037 0.000051959 19 8 0.000566558 0.000092653 0.000054324 20 1 0.000602442 0.000234382 -0.000058164 21 1 0.000559565 -0.000043715 0.000139220 22 8 0.000050582 -0.000218955 0.000025063 23 1 0.000504066 0.000725444 -0.000380161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000966797 RMS 0.000298073 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 80 Step number 1 out of a maximum of 40 Point Number: 10 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 0.99904 # OF POINTS ALONG THE PATH = 80 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.031066 0.698583 -0.040094 2 6 0 0.479075 -0.660920 -0.180307 3 6 0 -0.115282 1.341954 1.272783 4 1 0 0.308934 2.344832 1.249022 5 1 0 -1.189502 1.467599 1.457693 6 1 0 0.300335 0.758149 2.084351 7 6 0 -0.321534 1.496088 -1.234718 8 1 0 -0.058560 0.991389 -2.155955 9 1 0 -1.402579 1.671629 -1.228979 10 1 0 0.146781 2.477950 -1.158328 11 6 0 2.018214 -0.209609 -0.256114 12 1 0 2.336827 0.384337 0.595849 13 1 0 2.567666 -1.149353 -0.251620 14 1 0 2.208618 0.323067 -1.182364 15 6 0 0.269473 -1.639133 0.969205 16 1 0 -0.792119 -1.831969 1.097778 17 1 0 0.776838 -2.570814 0.720400 18 1 0 0.690471 -1.280498 1.903760 19 8 0 -2.589280 -0.406896 -0.016385 20 1 0 -3.452506 0.007243 0.085028 21 1 0 -2.640059 -0.897011 -0.843635 22 8 0 0.077791 -1.207806 -1.411037 23 1 0 0.411463 -2.108810 -1.476332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458818 0.000000 3 C 1.464467 2.544844 0.000000 4 H 2.118385 3.332638 1.089169 0.000000 5 H 2.043703 3.161926 1.097235 1.748826 0.000000 6 H 2.150962 2.678502 1.082686 1.793157 1.765116 7 C 1.465440 2.530897 2.520686 2.699412 2.829003 8 H 2.136202 2.631038 3.447079 3.682490 3.816314 9 H 2.059445 3.175078 2.832778 3.085931 2.702820 10 H 2.109081 3.304458 2.696194 2.416474 3.106449 11 C 2.251893 1.605732 3.049045 3.422315 4.004946 12 H 2.471859 2.268528 2.718108 2.895259 3.788301 13 H 3.195781 2.146128 3.965933 4.423022 4.887381 14 H 2.542042 2.227929 3.530777 3.688898 4.452759 15 C 2.563967 1.523880 3.021106 3.993975 3.466844 16 H 2.877090 2.149602 3.250004 4.322136 3.342843 17 H 3.452538 2.132518 4.051020 4.966080 4.551798 18 H 2.866347 2.184468 2.815071 3.703683 3.359361 19 O 2.786953 3.083212 3.292581 4.192005 2.765142 20 H 3.492830 3.996770 3.785403 4.579043 3.022918 21 H 3.162032 3.197615 3.983301 4.856473 3.604387 22 O 2.350671 1.405280 3.706945 4.444163 4.122309 23 H 3.184348 1.944387 4.443295 5.222356 4.895130 6 7 8 9 10 6 H 0.000000 7 C 3.456515 0.000000 8 H 4.261854 1.082845 0.000000 9 H 3.835690 1.095220 1.768728 0.000000 10 H 3.673725 1.090508 1.802024 1.748046 0.000000 11 C 3.060300 3.056384 3.060192 4.023350 3.396943 12 H 2.550034 3.413773 3.698488 4.355488 3.500950 13 H 3.773077 4.038850 3.886686 4.967495 4.454225 14 H 3.808184 2.789334 2.556291 3.855066 2.982493 15 C 2.644137 3.877651 4.098033 4.311486 4.635927 16 H 2.979176 4.091204 4.369924 4.249900 4.954487 17 H 3.628968 4.644201 4.654095 5.152500 5.423708 18 H 2.083482 4.310873 4.712091 4.786436 4.878310 19 O 3.757698 3.201305 3.596874 2.683078 4.136713 20 H 4.317982 3.709633 4.184426 2.949406 4.539295 21 H 4.467502 3.354911 3.457221 2.877109 4.388152 22 O 4.016496 2.738904 2.325931 3.242805 3.695054 23 H 4.572775 3.686591 3.208433 4.200435 4.605383 11 12 13 14 15 11 C 0.000000 12 H 1.086336 0.000000 13 H 1.088594 1.767398 0.000000 14 H 1.085328 1.783882 1.778545 0.000000 15 C 2.569638 2.916809 2.648016 3.498537 0.000000 16 H 3.516112 3.867072 3.684426 4.341388 1.086598 17 H 2.840754 3.343949 2.484440 3.747674 1.089657 18 H 2.752228 2.681938 2.861245 3.794780 1.085934 19 O 4.617942 5.026669 5.215426 4.991210 3.265312 20 H 5.485634 5.824046 6.139504 5.809850 4.164787 21 H 4.745230 5.336981 5.247338 5.011287 3.507494 22 O 2.468904 3.415517 2.747206 2.633684 2.426589 23 H 2.770839 3.770510 2.658888 3.038126 2.494276 16 17 18 19 20 16 H 0.000000 17 H 1.774804 0.000000 18 H 1.775332 1.752917 0.000000 19 O 2.549898 4.068924 3.899603 0.000000 20 H 3.389103 4.993738 4.704288 0.962785 0.000000 21 H 2.838681 4.113758 4.334475 0.962878 1.529758 22 O 2.727723 2.624782 3.371727 3.114447 4.022133 23 H 2.855047 2.274331 3.491271 3.745987 4.673948 21 22 23 21 H 0.000000 22 O 2.793787 0.000000 23 H 3.343734 0.963021 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9699308 1.6297592 1.4208069 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.2673018989 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.2326765929 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15657 LenP2D= 32179. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.35D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000705 0.000871 0.000522 Rot= 1.000000 0.000137 -0.000154 0.000020 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7059468. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1526. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1529 589. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1526. Iteration 1 A^-1*A deviation from orthogonality is 1.32D-15 for 1394 511. Error on total polarization charges = 0.00871 SCF Done: E(RB3LYP) = -388.116485044 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20951237D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16915 -19.14792 -10.32044 -10.29459 -10.21488 Alpha occ. eigenvalues -- -10.21484 -10.20964 -10.19259 -1.07932 -1.03245 Alpha occ. eigenvalues -- -0.89881 -0.80321 -0.75933 -0.73117 -0.68419 Alpha occ. eigenvalues -- -0.58750 -0.55270 -0.53618 -0.52962 -0.50675 Alpha occ. eigenvalues -- -0.48032 -0.46146 -0.45720 -0.43891 -0.43318 Alpha occ. eigenvalues -- -0.42743 -0.42447 -0.41462 -0.40292 -0.39710 Alpha occ. eigenvalues -- -0.37181 -0.33872 -0.32249 Alpha virt. eigenvalues -- -0.13869 -0.00008 0.02880 0.04310 0.05929 Alpha virt. eigenvalues -- 0.06587 0.07078 0.07788 0.08508 0.09447 Alpha virt. eigenvalues -- 0.10694 0.10941 0.11605 0.12427 0.12628 Alpha virt. eigenvalues -- 0.12935 0.13932 0.14270 0.15651 0.16898 Alpha virt. eigenvalues -- 0.18371 0.19103 0.19792 0.21039 0.23014 Alpha virt. eigenvalues -- 0.23582 0.24118 0.27233 0.28448 0.29177 Alpha virt. eigenvalues -- 0.30366 0.31156 0.32100 0.33271 0.34874 Alpha virt. eigenvalues -- 0.35897 0.37814 0.38046 0.38959 0.39651 Alpha virt. eigenvalues -- 0.39985 0.40874 0.41273 0.42016 0.42760 Alpha virt. eigenvalues -- 0.43541 0.43723 0.44197 0.45215 0.45423 Alpha virt. eigenvalues -- 0.46208 0.47017 0.47956 0.48345 0.48778 Alpha virt. eigenvalues -- 0.49666 0.50357 0.51921 0.53502 0.54136 Alpha virt. eigenvalues -- 0.56047 0.57875 0.59209 0.60000 0.60692 Alpha virt. eigenvalues -- 0.61923 0.64324 0.66458 0.69567 0.70455 Alpha virt. eigenvalues -- 0.70833 0.72367 0.75588 0.76912 0.77753 Alpha virt. eigenvalues -- 0.78839 0.79449 0.81779 0.83324 0.85409 Alpha virt. eigenvalues -- 0.86018 0.87144 0.89242 0.90320 0.91103 Alpha virt. eigenvalues -- 0.92470 0.94878 0.95218 0.95807 0.97745 Alpha virt. eigenvalues -- 0.98329 0.99008 1.00048 1.00965 1.02210 Alpha virt. eigenvalues -- 1.04102 1.04752 1.06195 1.07262 1.07920 Alpha virt. eigenvalues -- 1.10226 1.10989 1.11421 1.13416 1.15051 Alpha virt. eigenvalues -- 1.16332 1.17226 1.19015 1.19892 1.20496 Alpha virt. eigenvalues -- 1.22114 1.24482 1.25220 1.26546 1.27134 Alpha virt. eigenvalues -- 1.27576 1.30889 1.31612 1.33286 1.34025 Alpha virt. eigenvalues -- 1.35421 1.35996 1.40027 1.40440 1.41445 Alpha virt. eigenvalues -- 1.41768 1.42543 1.43795 1.45086 1.45724 Alpha virt. eigenvalues -- 1.46067 1.46656 1.48578 1.48758 1.50997 Alpha virt. eigenvalues -- 1.51438 1.51957 1.53780 1.54670 1.55468 Alpha virt. eigenvalues -- 1.58284 1.58681 1.59221 1.60399 1.63900 Alpha virt. eigenvalues -- 1.65636 1.71336 1.72969 1.75523 1.76437 Alpha virt. eigenvalues -- 1.79481 1.80320 1.83527 1.85285 1.87074 Alpha virt. eigenvalues -- 1.89860 1.91925 1.95993 1.96904 1.97474 Alpha virt. eigenvalues -- 1.98175 2.00685 2.03169 2.05170 2.05449 Alpha virt. eigenvalues -- 2.10023 2.11601 2.15533 2.18008 2.20954 Alpha virt. eigenvalues -- 2.24547 2.25949 2.30721 2.32604 2.33611 Alpha virt. eigenvalues -- 2.37911 2.41235 2.43307 2.44329 2.48211 Alpha virt. eigenvalues -- 2.48859 2.50418 2.52666 2.52935 2.56248 Alpha virt. eigenvalues -- 2.58129 2.59456 2.60425 2.61317 2.63526 Alpha virt. eigenvalues -- 2.67241 2.68085 2.70053 2.70776 2.73267 Alpha virt. eigenvalues -- 2.73419 2.76480 2.76828 2.77968 2.78778 Alpha virt. eigenvalues -- 2.81285 2.82106 2.83268 2.84930 2.87011 Alpha virt. eigenvalues -- 2.88689 2.89880 2.91849 2.93969 2.94796 Alpha virt. eigenvalues -- 2.95703 2.97600 2.98297 2.99361 2.99467 Alpha virt. eigenvalues -- 3.01351 3.02535 3.03737 3.04510 3.06920 Alpha virt. eigenvalues -- 3.07332 3.09210 3.09980 3.10515 3.11657 Alpha virt. eigenvalues -- 3.13648 3.14478 3.14883 3.17490 3.18220 Alpha virt. eigenvalues -- 3.19816 3.21348 3.22692 3.25146 3.25408 Alpha virt. eigenvalues -- 3.27697 3.29107 3.29911 3.30411 3.31610 Alpha virt. eigenvalues -- 3.32558 3.33536 3.34112 3.34716 3.36218 Alpha virt. eigenvalues -- 3.38039 3.38567 3.40024 3.41437 3.42078 Alpha virt. eigenvalues -- 3.42786 3.43344 3.45643 3.47008 3.49244 Alpha virt. eigenvalues -- 3.49482 3.50711 3.52548 3.53208 3.55130 Alpha virt. eigenvalues -- 3.56148 3.56808 3.57781 3.58735 3.62363 Alpha virt. eigenvalues -- 3.64010 3.64167 3.65696 3.67992 3.68564 Alpha virt. eigenvalues -- 3.70108 3.70341 3.71280 3.72491 3.73878 Alpha virt. eigenvalues -- 3.76559 3.78106 3.81625 3.82666 3.83815 Alpha virt. eigenvalues -- 3.86214 3.87526 3.88950 3.90037 3.91073 Alpha virt. eigenvalues -- 3.92936 3.93548 3.94186 3.95733 3.96692 Alpha virt. eigenvalues -- 3.99303 3.99555 4.00435 4.01636 4.02771 Alpha virt. eigenvalues -- 4.04077 4.05414 4.05916 4.07223 4.07580 Alpha virt. eigenvalues -- 4.08291 4.09387 4.10230 4.10887 4.11675 Alpha virt. eigenvalues -- 4.13129 4.14859 4.15550 4.16076 4.16610 Alpha virt. eigenvalues -- 4.17322 4.17872 4.20625 4.21508 4.21745 Alpha virt. eigenvalues -- 4.22484 4.24394 4.26946 4.28055 4.30083 Alpha virt. eigenvalues -- 4.31618 4.35864 4.37441 4.39288 4.41018 Alpha virt. eigenvalues -- 4.43595 4.44133 4.45571 4.47850 4.49666 Alpha virt. eigenvalues -- 4.51414 4.53691 4.55626 4.57763 4.60012 Alpha virt. eigenvalues -- 4.60776 4.63364 4.63914 4.65655 4.67491 Alpha virt. eigenvalues -- 4.67869 4.71288 4.71813 4.73126 4.74441 Alpha virt. eigenvalues -- 4.75645 4.76231 4.78742 4.81343 4.83234 Alpha virt. eigenvalues -- 4.85658 4.89158 4.98808 5.02453 5.05282 Alpha virt. eigenvalues -- 5.06461 5.08198 5.09351 5.12349 5.15180 Alpha virt. eigenvalues -- 5.17276 5.18789 5.21289 5.21834 5.22668 Alpha virt. eigenvalues -- 5.24323 5.27312 5.27536 5.29160 5.30465 Alpha virt. eigenvalues -- 5.31635 5.32532 5.33553 5.34056 5.36134 Alpha virt. eigenvalues -- 5.37750 5.37882 5.38985 5.40042 5.42305 Alpha virt. eigenvalues -- 5.46442 5.48008 5.53226 5.54372 5.56695 Alpha virt. eigenvalues -- 5.58826 5.60772 5.62613 5.63626 5.64956 Alpha virt. eigenvalues -- 5.66198 5.66786 5.70463 5.71007 5.73622 Alpha virt. eigenvalues -- 5.80630 5.90761 6.06266 6.10853 6.39924 Alpha virt. eigenvalues -- 6.44040 6.48882 6.53899 6.56823 6.60974 Alpha virt. eigenvalues -- 6.66726 6.72434 6.73691 6.75512 6.87283 Alpha virt. eigenvalues -- 6.92899 7.07271 7.36897 7.39139 7.39380 Alpha virt. eigenvalues -- 7.48788 7.67523 22.74535 22.84443 23.56285 Alpha virt. eigenvalues -- 23.59065 23.74737 23.79772 43.76032 44.30011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.309743 0.226258 0.298213 -0.021381 -0.025430 -0.041292 2 C 0.226258 4.748878 -0.024866 -0.000785 0.003175 0.006771 3 C 0.298213 -0.024866 4.802494 0.405333 0.382948 0.428310 4 H -0.021381 -0.000785 0.405333 0.509693 -0.009751 -0.018788 5 H -0.025430 0.003175 0.382948 -0.009751 0.501085 -0.012941 6 H -0.041292 0.006771 0.428310 -0.018788 -0.012941 0.524631 7 C 0.283140 -0.026697 -0.039468 -0.007268 -0.005512 0.005087 8 H -0.026017 -0.008407 0.004447 0.000028 -0.000057 -0.000206 9 H -0.032894 0.004370 -0.004709 0.000881 -0.001990 0.000096 10 H -0.029354 0.002050 -0.008696 0.001481 0.001173 0.000057 11 C -0.021204 0.306321 -0.009136 -0.002805 0.002110 -0.002838 12 H 0.005268 -0.033916 -0.008144 -0.000090 0.000187 0.000097 13 H 0.011258 -0.033944 0.000414 0.000104 -0.000056 0.000009 14 H -0.005490 -0.025815 0.001521 0.000225 -0.000100 0.000030 15 C -0.058443 0.326970 -0.011408 0.000516 -0.000231 -0.005554 16 H -0.003895 -0.042373 0.000278 -0.000026 0.000282 -0.000304 17 H 0.015263 -0.031942 0.000440 0.000024 -0.000018 0.000193 18 H -0.014400 -0.015127 -0.002356 0.000059 0.000415 -0.001113 19 O -0.006484 0.019206 -0.011163 0.000449 0.008434 -0.000139 20 H 0.000088 -0.002439 0.000096 -0.000039 -0.000673 0.000006 21 H -0.003028 -0.003752 0.001449 -0.000066 -0.000489 0.000002 22 O -0.090252 0.284118 -0.000395 -0.000101 0.000062 0.000044 23 H 0.012875 -0.033158 -0.000333 0.000019 0.000013 -0.000030 7 8 9 10 11 12 1 C 0.283140 -0.026017 -0.032894 -0.029354 -0.021204 0.005268 2 C -0.026697 -0.008407 0.004370 0.002050 0.306321 -0.033916 3 C -0.039468 0.004447 -0.004709 -0.008696 -0.009136 -0.008144 4 H -0.007268 0.000028 0.000881 0.001481 -0.002805 -0.000090 5 H -0.005512 -0.000057 -0.001990 0.001173 0.002110 0.000187 6 H 0.005087 -0.000206 0.000096 0.000057 -0.002838 0.000097 7 C 4.820662 0.416884 0.385273 0.404152 -0.000945 0.001196 8 H 0.416884 0.513054 -0.013874 -0.018332 -0.003610 0.000353 9 H 0.385273 -0.013874 0.505210 -0.007293 0.001270 -0.000033 10 H 0.404152 -0.018332 -0.007293 0.513521 -0.002058 0.000120 11 C -0.000945 -0.003610 0.001270 -0.002058 4.916510 0.401759 12 H 0.001196 0.000353 -0.000033 0.000120 0.401759 0.522763 13 H -0.000190 -0.000038 -0.000035 0.000100 0.391198 -0.014809 14 H -0.005355 0.001402 0.000099 -0.000400 0.408570 -0.008963 15 C 0.004860 0.000814 0.000474 -0.000156 -0.023465 -0.005813 16 H 0.000529 0.000019 -0.000207 -0.000077 0.006210 -0.000254 17 H -0.000686 -0.000022 0.000010 0.000017 -0.009897 0.000854 18 H -0.000185 -0.000130 -0.000037 -0.000055 -0.004015 -0.000968 19 O -0.006195 -0.001274 0.015452 0.001346 0.000896 -0.000037 20 H 0.000137 -0.000007 0.000672 -0.000015 -0.000059 0.000000 21 H 0.000330 0.000026 -0.000132 -0.000029 0.000077 -0.000018 22 O -0.004974 0.014640 -0.000331 0.000977 -0.033701 0.004796 23 H -0.000640 -0.000813 0.000078 -0.000017 -0.002938 0.000191 13 14 15 16 17 18 1 C 0.011258 -0.005490 -0.058443 -0.003895 0.015263 -0.014400 2 C -0.033944 -0.025815 0.326970 -0.042373 -0.031942 -0.015127 3 C 0.000414 0.001521 -0.011408 0.000278 0.000440 -0.002356 4 H 0.000104 0.000225 0.000516 -0.000026 0.000024 0.000059 5 H -0.000056 -0.000100 -0.000231 0.000282 -0.000018 0.000415 6 H 0.000009 0.000030 -0.005554 -0.000304 0.000193 -0.001113 7 C -0.000190 -0.005355 0.004860 0.000529 -0.000686 -0.000185 8 H -0.000038 0.001402 0.000814 0.000019 -0.000022 -0.000130 9 H -0.000035 0.000099 0.000474 -0.000207 0.000010 -0.000037 10 H 0.000100 -0.000400 -0.000156 -0.000077 0.000017 -0.000055 11 C 0.391198 0.408570 -0.023465 0.006210 -0.009897 -0.004015 12 H -0.014809 -0.008963 -0.005813 -0.000254 0.000854 -0.000968 13 H 0.537267 -0.017168 -0.010075 0.000061 0.002817 0.000015 14 H -0.017168 0.499908 0.006091 -0.000256 0.000051 -0.000214 15 C -0.010075 0.006091 4.891413 0.407006 0.398035 0.396312 16 H 0.000061 -0.000256 0.407006 0.530639 -0.018647 -0.014624 17 H 0.002817 0.000051 0.398035 -0.018647 0.561669 -0.019909 18 H 0.000015 -0.000214 0.396312 -0.014624 -0.019909 0.575224 19 O -0.000013 -0.000045 -0.024552 0.022923 0.000487 0.000409 20 H 0.000002 0.000000 0.001755 -0.001058 -0.000023 -0.000015 21 H -0.000002 -0.000002 0.002335 -0.001473 -0.000160 0.000028 22 O -0.000836 0.003107 -0.026035 -0.000123 -0.004391 0.005460 23 H 0.002034 -0.000506 -0.007192 -0.000660 0.004035 0.000546 19 20 21 22 23 1 C -0.006484 0.000088 -0.003028 -0.090252 0.012875 2 C 0.019206 -0.002439 -0.003752 0.284118 -0.033158 3 C -0.011163 0.000096 0.001449 -0.000395 -0.000333 4 H 0.000449 -0.000039 -0.000066 -0.000101 0.000019 5 H 0.008434 -0.000673 -0.000489 0.000062 0.000013 6 H -0.000139 0.000006 0.000002 0.000044 -0.000030 7 C -0.006195 0.000137 0.000330 -0.004974 -0.000640 8 H -0.001274 -0.000007 0.000026 0.014640 -0.000813 9 H 0.015452 0.000672 -0.000132 -0.000331 0.000078 10 H 0.001346 -0.000015 -0.000029 0.000977 -0.000017 11 C 0.000896 -0.000059 0.000077 -0.033701 -0.002938 12 H -0.000037 0.000000 -0.000018 0.004796 0.000191 13 H -0.000013 0.000002 -0.000002 -0.000836 0.002034 14 H -0.000045 0.000000 -0.000002 0.003107 -0.000506 15 C -0.024552 0.001755 0.002335 -0.026035 -0.007192 16 H 0.022923 -0.001058 -0.001473 -0.000123 -0.000660 17 H 0.000487 -0.000023 -0.000160 -0.004391 0.004035 18 H 0.000409 -0.000015 0.000028 0.005460 0.000546 19 O 7.778972 0.308890 0.305193 -0.003727 0.000034 20 H 0.308890 0.488651 -0.012052 0.000208 0.000012 21 H 0.305193 -0.012052 0.469371 0.008332 -0.000308 22 O -0.003727 0.000208 0.008332 7.884995 0.330348 23 H 0.000034 0.000012 -0.000308 0.330348 0.477560 Mulliken charges: 1 1 C 0.217457 2 C 0.355102 3 C -0.205269 4 H 0.142291 5 H 0.157364 6 H 0.117871 7 C -0.224135 8 H 0.121121 9 H 0.147651 10 H 0.141487 11 C -0.318250 12 H 0.135459 13 H 0.131887 14 H 0.143310 15 C -0.263655 16 H 0.116027 17 H 0.101798 18 H 0.094681 19 O -0.409062 20 H 0.215865 21 H 0.234368 22 O -0.372219 23 H 0.218850 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.217457 2 C 0.355102 3 C 0.212258 7 C 0.186125 11 C 0.092407 15 C 0.048851 19 O 0.041171 22 O -0.153369 Electronic spatial extent (au): = 1098.3058 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3887 Y= 1.3804 Z= -0.1779 Tot= 1.4451 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.1369 YY= -35.1689 ZZ= -44.4322 XY= -3.9316 XZ= 2.1889 YZ= 2.4459 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1091 YY= 2.0771 ZZ= -7.1862 XY= -3.9316 XZ= 2.1889 YZ= 2.4459 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.7759 YYY= 4.7365 ZZZ= 14.9947 XYY= 5.3435 XXY= 3.5654 XXZ= -4.5221 XZZ= 0.1259 YZZ= 5.8547 YYZ= -3.9813 XYZ= -1.7928 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.1540 YYYY= -397.0692 ZZZZ= -326.2097 XXXY= 6.4420 XXXZ= 16.6644 YYYX= 8.2802 YYYZ= 25.7080 ZZZX= 3.7373 ZZZY= 8.3108 XXYY= -158.1176 XXZZ= -136.8800 YYZZ= -113.7684 XXYZ= 14.5235 YYXZ= -0.3940 ZZXY= 5.0684 N-N= 4.362326765929D+02 E-N=-1.765819963830D+03 KE= 3.860706210173D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.564 -11.699 120.930 -0.368 3.641 112.081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15657 LenP2D= 32179. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085653 0.000078364 0.000000219 2 6 0.000093854 0.000082663 0.000007330 3 6 -0.000188933 0.000098766 -0.000018436 4 1 -0.000447155 0.000188033 -0.000078072 5 1 -0.000196557 -0.000135732 -0.000006632 6 1 -0.000044890 0.000214496 -0.000012985 7 6 -0.000320717 0.000028990 0.000020661 8 1 -0.000345516 0.000051418 -0.000000340 9 1 -0.000321147 -0.000090126 0.000126719 10 1 -0.000456225 0.000090682 -0.000001602 11 6 0.000155402 -0.000429153 -0.000018990 12 1 0.000331748 -0.000857761 0.000141891 13 1 -0.000119170 -0.000568385 -0.000410875 14 1 0.000261251 -0.000191900 0.000171465 15 6 -0.000087265 0.000159712 0.000064274 16 1 -0.000108110 0.000324756 0.000037769 17 1 -0.000203999 0.000092745 0.000130581 18 1 -0.000056578 0.000166280 0.000052041 19 8 0.000485006 0.000041420 0.000086092 20 1 0.000582514 0.000226172 -0.000086117 21 1 0.000548469 -0.000042475 0.000136624 22 8 -0.000017048 -0.000087683 0.000032694 23 1 0.000540718 0.000558718 -0.000374309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000857761 RMS 0.000260450 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 81 Step number 1 out of a maximum of 40 Point Number: 11 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09990 NET REACTION COORDINATE UP TO THIS POINT = 1.09895 # OF POINTS ALONG THE PATH = 81 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033690 0.700499 -0.040195 2 6 0 0.481447 -0.658877 -0.180003 3 6 0 -0.119256 1.344100 1.272052 4 1 0 0.298165 2.349816 1.246895 5 1 0 -1.194185 1.463761 1.457835 6 1 0 0.300108 0.763446 2.083913 7 6 0 -0.328817 1.496553 -1.234287 8 1 0 -0.066671 0.992538 -2.156070 9 1 0 -1.410357 1.669272 -1.226081 10 1 0 0.135933 2.480203 -1.158530 11 6 0 2.020687 -0.220149 -0.256628 12 1 0 2.344695 0.363677 0.600400 13 1 0 2.564628 -1.163443 -0.262382 14 1 0 2.214288 0.319667 -1.178284 15 6 0 0.267012 -1.635245 0.970976 16 1 0 -0.795210 -1.824079 1.099135 17 1 0 0.771406 -2.568879 0.723771 18 1 0 0.688918 -1.276425 1.905121 19 8 0 -2.577088 -0.406591 -0.013713 20 1 0 -3.438218 0.013210 0.082435 21 1 0 -2.625990 -0.898250 -0.840190 22 8 0 0.075229 -1.205611 -1.410172 23 1 0 0.426965 -2.099193 -1.485999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460416 0.000000 3 C 1.464081 2.545825 0.000000 4 H 2.118248 3.334946 1.089192 0.000000 5 H 2.042893 3.161621 1.097409 1.748341 0.000000 6 H 2.151096 2.679777 1.082656 1.793648 1.765029 7 C 1.465148 2.532571 2.519700 2.697670 2.827977 8 H 2.136189 2.632953 3.446502 3.681776 3.814924 9 H 2.059141 3.177023 2.830785 3.081849 2.700438 10 H 2.108742 3.306163 2.695103 2.414413 3.106080 11 C 2.261614 1.602377 3.059917 3.439823 4.013768 12 H 2.486067 2.264142 2.735581 2.924208 3.803821 13 H 3.205449 2.144998 3.980640 4.444970 4.897961 14 H 2.548270 2.226398 3.535397 3.697908 4.458224 15 C 2.562926 1.524478 3.019329 3.994724 3.460632 16 H 2.872539 2.150290 3.244098 4.317257 3.331327 17 H 3.452630 2.132837 4.050345 4.969022 4.545832 18 H 2.866120 2.184526 2.814440 3.706154 3.354812 19 O 2.774026 3.073424 3.280098 4.177797 2.752470 20 H 3.475372 3.985517 3.768549 4.558097 3.005247 21 H 3.148969 3.185798 3.971575 4.843195 3.593060 22 O 2.349884 1.406145 3.705830 4.444184 4.118546 23 H 3.184467 1.945020 4.445387 5.222929 4.897849 6 7 8 9 10 6 H 0.000000 7 C 3.455928 0.000000 8 H 4.261979 1.082790 0.000000 9 H 3.834354 1.095276 1.768711 0.000000 10 H 3.672553 1.090550 1.802576 1.747337 0.000000 11 C 3.066917 3.069699 3.071735 4.035073 3.414326 12 H 2.557530 3.434698 3.715949 4.375046 3.528760 13 H 3.787618 4.048728 3.893333 4.975288 4.469652 14 H 3.808274 2.802780 2.571302 3.868044 2.997977 15 C 2.644512 3.876385 4.098171 4.308185 4.635611 16 H 2.977380 4.085215 4.365829 4.241289 4.948831 17 H 3.629944 4.644590 4.656130 5.150139 5.425874 18 H 2.084277 4.310577 4.713001 4.784194 4.878934 19 O 3.747970 3.188492 3.584612 2.672134 4.123672 20 H 4.306257 3.688148 4.163810 2.926938 4.516702 21 H 4.457988 3.341765 3.443360 2.866852 4.375329 22 O 4.017012 2.737860 2.325588 3.241266 3.694893 23 H 4.577670 3.682927 3.201792 4.200552 4.600304 11 12 13 14 15 11 C 0.000000 12 H 1.086430 0.000000 13 H 1.088902 1.767727 0.000000 14 H 1.085510 1.784001 1.777984 0.000000 15 C 2.566103 2.906851 2.650058 3.497553 0.000000 16 H 3.512828 3.859277 3.684927 4.340433 1.086462 17 H 2.835210 3.330216 2.482618 3.747454 1.089585 18 H 2.749997 2.670922 2.868644 3.792313 1.085994 19 O 4.607960 5.019402 5.203067 4.984070 3.250862 20 H 5.474400 5.816631 6.126791 5.799495 4.151583 21 H 4.732016 5.326863 5.229408 5.002591 3.491840 22 O 2.467105 3.414021 2.741589 2.637388 2.427186 23 H 2.753563 3.754528 2.634857 3.023258 2.505506 16 17 18 19 20 16 H 0.000000 17 H 1.774799 0.000000 18 H 1.775437 1.752949 0.000000 19 O 2.534322 4.053613 3.886557 0.000000 20 H 3.375619 4.979903 4.692398 0.962820 0.000000 21 H 2.823101 4.096251 4.320690 0.962904 1.530265 22 O 2.727047 2.626190 3.372357 3.102147 4.007207 23 H 2.872685 2.285242 3.499323 3.749248 4.675668 21 22 23 21 H 0.000000 22 O 2.777757 0.000000 23 H 3.343631 0.963305 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9737214 1.6325921 1.4249733 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.4962747221 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.4616109362 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15657 LenP2D= 32189. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.37D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000375 0.000544 0.000731 Rot= 1.000000 0.000171 -0.000209 0.000025 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7041072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1510. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1138 888. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1221 614. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -388.116687506 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21178416D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16879 -19.14831 -10.32087 -10.29408 -10.21497 Alpha occ. eigenvalues -- -10.21427 -10.20969 -10.19215 -1.07877 -1.03285 Alpha occ. eigenvalues -- -0.89843 -0.80336 -0.75929 -0.73070 -0.68403 Alpha occ. eigenvalues -- -0.58704 -0.55321 -0.53615 -0.52945 -0.50681 Alpha occ. eigenvalues -- -0.48016 -0.46072 -0.45718 -0.43919 -0.43326 Alpha occ. eigenvalues -- -0.42733 -0.42438 -0.41471 -0.40248 -0.39690 Alpha occ. eigenvalues -- -0.37155 -0.33905 -0.32242 Alpha virt. eigenvalues -- -0.13950 -0.00009 0.02875 0.04329 0.05923 Alpha virt. eigenvalues -- 0.06586 0.07092 0.07820 0.08515 0.09474 Alpha virt. eigenvalues -- 0.10750 0.10964 0.11608 0.12444 0.12640 Alpha virt. eigenvalues -- 0.12972 0.13960 0.14289 0.15646 0.16821 Alpha virt. eigenvalues -- 0.18349 0.19107 0.19819 0.21021 0.22988 Alpha virt. eigenvalues -- 0.23612 0.24119 0.27286 0.28409 0.29187 Alpha virt. eigenvalues -- 0.30349 0.31200 0.32130 0.33271 0.34849 Alpha virt. eigenvalues -- 0.35950 0.37790 0.38055 0.38934 0.39676 Alpha virt. eigenvalues -- 0.39960 0.40870 0.41311 0.41996 0.42774 Alpha virt. eigenvalues -- 0.43589 0.43679 0.44184 0.45240 0.45432 Alpha virt. eigenvalues -- 0.46196 0.47110 0.48000 0.48377 0.48859 Alpha virt. eigenvalues -- 0.49674 0.50363 0.51901 0.53461 0.54160 Alpha virt. eigenvalues -- 0.56115 0.57835 0.59066 0.59996 0.60801 Alpha virt. eigenvalues -- 0.61930 0.64436 0.66541 0.69612 0.70427 Alpha virt. eigenvalues -- 0.70737 0.72484 0.75739 0.77059 0.77803 Alpha virt. eigenvalues -- 0.78790 0.79377 0.81768 0.83480 0.85400 Alpha virt. eigenvalues -- 0.86064 0.87170 0.89260 0.90357 0.91095 Alpha virt. eigenvalues -- 0.92473 0.94724 0.95427 0.95848 0.97766 Alpha virt. eigenvalues -- 0.98174 0.99019 1.00125 1.01002 1.02234 Alpha virt. eigenvalues -- 1.04206 1.04728 1.06359 1.07191 1.07977 Alpha virt. eigenvalues -- 1.10301 1.10969 1.11400 1.13491 1.14947 Alpha virt. eigenvalues -- 1.16349 1.17151 1.19065 1.19915 1.20512 Alpha virt. eigenvalues -- 1.22118 1.24556 1.25277 1.26648 1.27165 Alpha virt. eigenvalues -- 1.27494 1.30932 1.31680 1.33307 1.34133 Alpha virt. eigenvalues -- 1.35447 1.36011 1.40050 1.40376 1.41435 Alpha virt. eigenvalues -- 1.41936 1.42449 1.43798 1.44943 1.45720 Alpha virt. eigenvalues -- 1.46098 1.46714 1.48594 1.48905 1.51018 Alpha virt. eigenvalues -- 1.51445 1.52101 1.53781 1.54686 1.55413 Alpha virt. eigenvalues -- 1.58398 1.58572 1.59238 1.60683 1.63908 Alpha virt. eigenvalues -- 1.65905 1.71273 1.72935 1.75603 1.76437 Alpha virt. eigenvalues -- 1.79579 1.80355 1.83506 1.85348 1.87185 Alpha virt. eigenvalues -- 1.89924 1.91916 1.96171 1.97186 1.97615 Alpha virt. eigenvalues -- 1.98160 2.00813 2.03177 2.05147 2.05586 Alpha virt. eigenvalues -- 2.10121 2.11524 2.15525 2.17857 2.21039 Alpha virt. eigenvalues -- 2.24934 2.25949 2.30697 2.32469 2.33609 Alpha virt. eigenvalues -- 2.38001 2.41205 2.43276 2.44226 2.48149 Alpha virt. eigenvalues -- 2.48973 2.50447 2.52777 2.52929 2.56197 Alpha virt. eigenvalues -- 2.58167 2.59419 2.60541 2.61683 2.63566 Alpha virt. eigenvalues -- 2.67417 2.68151 2.70136 2.70812 2.73201 Alpha virt. eigenvalues -- 2.73575 2.76541 2.76859 2.77925 2.78996 Alpha virt. eigenvalues -- 2.81378 2.82042 2.83255 2.85009 2.87015 Alpha virt. eigenvalues -- 2.88575 2.89870 2.91783 2.93987 2.94621 Alpha virt. eigenvalues -- 2.95762 2.97666 2.98183 2.99313 2.99439 Alpha virt. eigenvalues -- 3.01333 3.02562 3.03817 3.04552 3.06821 Alpha virt. eigenvalues -- 3.07337 3.09089 3.09900 3.10707 3.11821 Alpha virt. eigenvalues -- 3.13510 3.14404 3.15131 3.17506 3.18390 Alpha virt. eigenvalues -- 3.19923 3.21314 3.22818 3.24833 3.25622 Alpha virt. eigenvalues -- 3.27643 3.29175 3.29817 3.30376 3.31523 Alpha virt. eigenvalues -- 3.32606 3.33536 3.34243 3.34643 3.36401 Alpha virt. eigenvalues -- 3.38072 3.38597 3.39957 3.41469 3.42053 Alpha virt. eigenvalues -- 3.42709 3.43371 3.45586 3.46678 3.49207 Alpha virt. eigenvalues -- 3.49570 3.50792 3.52525 3.53105 3.55315 Alpha virt. eigenvalues -- 3.56103 3.56797 3.57840 3.58817 3.62205 Alpha virt. eigenvalues -- 3.63818 3.64202 3.65644 3.68153 3.68699 Alpha virt. eigenvalues -- 3.70223 3.70468 3.71199 3.72785 3.73883 Alpha virt. eigenvalues -- 3.76752 3.78092 3.81588 3.82912 3.83748 Alpha virt. eigenvalues -- 3.86164 3.87490 3.89005 3.89965 3.91058 Alpha virt. eigenvalues -- 3.92908 3.93467 3.94251 3.95837 3.96590 Alpha virt. eigenvalues -- 3.99365 3.99685 4.00644 4.01679 4.02930 Alpha virt. eigenvalues -- 4.04010 4.05249 4.06138 4.07198 4.07563 Alpha virt. eigenvalues -- 4.08263 4.09376 4.10348 4.11008 4.11645 Alpha virt. eigenvalues -- 4.13220 4.14796 4.15606 4.16129 4.16533 Alpha virt. eigenvalues -- 4.17366 4.17948 4.20767 4.21604 4.21786 Alpha virt. eigenvalues -- 4.22494 4.24435 4.27067 4.27920 4.30129 Alpha virt. eigenvalues -- 4.31515 4.35927 4.37480 4.39446 4.41248 Alpha virt. eigenvalues -- 4.43477 4.44399 4.45514 4.47745 4.49778 Alpha virt. eigenvalues -- 4.51537 4.53871 4.55801 4.57888 4.59983 Alpha virt. eigenvalues -- 4.60890 4.63414 4.63841 4.65692 4.67679 Alpha virt. eigenvalues -- 4.67863 4.71238 4.71949 4.73113 4.74514 Alpha virt. eigenvalues -- 4.75701 4.76153 4.78495 4.81187 4.83128 Alpha virt. eigenvalues -- 4.85619 4.89387 4.98615 5.02549 5.05335 Alpha virt. eigenvalues -- 5.06647 5.08271 5.09294 5.12410 5.15082 Alpha virt. eigenvalues -- 5.17183 5.18755 5.21311 5.21914 5.22674 Alpha virt. eigenvalues -- 5.24359 5.27206 5.27617 5.29153 5.30551 Alpha virt. eigenvalues -- 5.31704 5.32512 5.33619 5.34168 5.36158 Alpha virt. eigenvalues -- 5.37626 5.37768 5.38934 5.39991 5.42408 Alpha virt. eigenvalues -- 5.46493 5.48127 5.53227 5.54483 5.56617 Alpha virt. eigenvalues -- 5.58857 5.60948 5.62756 5.63443 5.64889 Alpha virt. eigenvalues -- 5.66118 5.66741 5.70387 5.70948 5.73743 Alpha virt. eigenvalues -- 5.80421 5.90922 6.06105 6.10770 6.39977 Alpha virt. eigenvalues -- 6.44180 6.48756 6.54037 6.56956 6.61065 Alpha virt. eigenvalues -- 6.66748 6.72453 6.73588 6.75541 6.87387 Alpha virt. eigenvalues -- 6.93000 7.07320 7.36928 7.39065 7.39379 Alpha virt. eigenvalues -- 7.48571 7.67795 22.74283 22.84019 23.56179 Alpha virt. eigenvalues -- 23.58922 23.74879 23.79498 43.76452 44.30006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303105 0.228793 0.299192 -0.021656 -0.024885 -0.041118 2 C 0.228793 4.749329 -0.025189 -0.000527 0.002971 0.006642 3 C 0.299192 -0.025189 4.801518 0.405225 0.382740 0.428188 4 H -0.021656 -0.000527 0.405225 0.509396 -0.009675 -0.018721 5 H -0.024885 0.002971 0.382740 -0.009675 0.500725 -0.012903 6 H -0.041118 0.006642 0.428188 -0.018721 -0.012903 0.524424 7 C 0.283962 -0.026972 -0.039561 -0.007216 -0.005633 0.005096 8 H -0.026316 -0.008447 0.004457 0.000026 -0.000057 -0.000205 9 H -0.032299 0.004134 -0.004702 0.000895 -0.002063 0.000098 10 H -0.029636 0.002264 -0.008747 0.001439 0.001188 0.000054 11 C -0.021639 0.308084 -0.008925 -0.002636 0.002037 -0.002780 12 H 0.004181 -0.033110 -0.007863 -0.000072 0.000170 0.000130 13 H 0.011432 -0.033986 0.000390 0.000099 -0.000054 0.000002 14 H -0.005277 -0.026469 0.001517 0.000212 -0.000097 0.000032 15 C -0.057852 0.327052 -0.011441 0.000506 -0.000264 -0.005534 16 H -0.003809 -0.042354 0.000188 -0.000025 0.000278 -0.000294 17 H 0.015149 -0.031578 0.000448 0.000023 -0.000016 0.000188 18 H -0.014307 -0.015420 -0.002355 0.000062 0.000425 -0.001159 19 O -0.005878 0.019471 -0.011691 0.000466 0.008435 -0.000124 20 H 0.000096 -0.002551 0.000129 -0.000041 -0.000687 0.000005 21 H -0.003032 -0.003866 0.001523 -0.000068 -0.000493 0.000001 22 O -0.089809 0.281252 -0.000399 -0.000099 0.000058 0.000047 23 H 0.012766 -0.032804 -0.000346 0.000020 0.000013 -0.000030 7 8 9 10 11 12 1 C 0.283962 -0.026316 -0.032299 -0.029636 -0.021639 0.004181 2 C -0.026972 -0.008447 0.004134 0.002264 0.308084 -0.033110 3 C -0.039561 0.004457 -0.004702 -0.008747 -0.008925 -0.007863 4 H -0.007216 0.000026 0.000895 0.001439 -0.002636 -0.000072 5 H -0.005633 -0.000057 -0.002063 0.001188 0.002037 0.000170 6 H 0.005096 -0.000205 0.000098 0.000054 -0.002780 0.000130 7 C 4.820225 0.416956 0.385009 0.404021 -0.000977 0.001324 8 H 0.416956 0.512554 -0.013815 -0.018273 -0.003382 0.000339 9 H 0.385009 -0.013815 0.504915 -0.007224 0.001222 -0.000033 10 H 0.404021 -0.018273 -0.007224 0.513262 -0.001941 0.000119 11 C -0.000977 -0.003382 0.001222 -0.001941 4.913061 0.402036 12 H 0.001324 0.000339 -0.000033 0.000119 0.402036 0.523826 13 H -0.000215 -0.000047 -0.000034 0.000095 0.391518 -0.014965 14 H -0.005333 0.001417 0.000095 -0.000391 0.408812 -0.009068 15 C 0.004767 0.000820 0.000479 -0.000147 -0.024248 -0.005768 16 H 0.000551 0.000020 -0.000208 -0.000078 0.006225 -0.000249 17 H -0.000676 -0.000023 0.000010 0.000017 -0.009905 0.000833 18 H -0.000203 -0.000132 -0.000037 -0.000055 -0.004216 -0.000998 19 O -0.006436 -0.001293 0.015359 0.001396 0.000928 -0.000036 20 H 0.000148 -0.000008 0.000705 -0.000016 -0.000062 0.000000 21 H 0.000325 0.000024 -0.000120 -0.000029 0.000075 -0.000018 22 O -0.005290 0.014859 -0.000335 0.000988 -0.033532 0.004830 23 H -0.000619 -0.000827 0.000079 -0.000016 -0.003266 0.000209 13 14 15 16 17 18 1 C 0.011432 -0.005277 -0.057852 -0.003809 0.015149 -0.014307 2 C -0.033986 -0.026469 0.327052 -0.042354 -0.031578 -0.015420 3 C 0.000390 0.001517 -0.011441 0.000188 0.000448 -0.002355 4 H 0.000099 0.000212 0.000506 -0.000025 0.000023 0.000062 5 H -0.000054 -0.000097 -0.000264 0.000278 -0.000016 0.000425 6 H 0.000002 0.000032 -0.005534 -0.000294 0.000188 -0.001159 7 C -0.000215 -0.005333 0.004767 0.000551 -0.000676 -0.000203 8 H -0.000047 0.001417 0.000820 0.000020 -0.000023 -0.000132 9 H -0.000034 0.000095 0.000479 -0.000208 0.000010 -0.000037 10 H 0.000095 -0.000391 -0.000147 -0.000078 0.000017 -0.000055 11 C 0.391518 0.408812 -0.024248 0.006225 -0.009905 -0.004216 12 H -0.014965 -0.009068 -0.005768 -0.000249 0.000833 -0.000998 13 H 0.538579 -0.017320 -0.010283 0.000057 0.002852 0.000066 14 H -0.017320 0.500691 0.006172 -0.000257 0.000046 -0.000220 15 C -0.010283 0.006172 4.891517 0.407025 0.397743 0.396480 16 H 0.000057 -0.000257 0.407025 0.530707 -0.018497 -0.014693 17 H 0.002852 0.000046 0.397743 -0.018497 0.561492 -0.019806 18 H 0.000066 -0.000220 0.396480 -0.014693 -0.019806 0.575786 19 O -0.000013 -0.000046 -0.025296 0.023172 0.000503 0.000426 20 H 0.000002 0.000000 0.001820 -0.001071 -0.000024 -0.000016 21 H -0.000002 -0.000002 0.002388 -0.001499 -0.000162 0.000029 22 O -0.000927 0.003093 -0.025053 -0.000146 -0.004315 0.005484 23 H 0.002145 -0.000512 -0.006899 -0.000678 0.003929 0.000522 19 20 21 22 23 1 C -0.005878 0.000096 -0.003032 -0.089809 0.012766 2 C 0.019471 -0.002551 -0.003866 0.281252 -0.032804 3 C -0.011691 0.000129 0.001523 -0.000399 -0.000346 4 H 0.000466 -0.000041 -0.000068 -0.000099 0.000020 5 H 0.008435 -0.000687 -0.000493 0.000058 0.000013 6 H -0.000124 0.000005 0.000001 0.000047 -0.000030 7 C -0.006436 0.000148 0.000325 -0.005290 -0.000619 8 H -0.001293 -0.000008 0.000024 0.014859 -0.000827 9 H 0.015359 0.000705 -0.000120 -0.000335 0.000079 10 H 0.001396 -0.000016 -0.000029 0.000988 -0.000016 11 C 0.000928 -0.000062 0.000075 -0.033532 -0.003266 12 H -0.000036 0.000000 -0.000018 0.004830 0.000209 13 H -0.000013 0.000002 -0.000002 -0.000927 0.002145 14 H -0.000046 0.000000 -0.000002 0.003093 -0.000512 15 C -0.025296 0.001820 0.002388 -0.025053 -0.006899 16 H 0.023172 -0.001071 -0.001499 -0.000146 -0.000678 17 H 0.000503 -0.000024 -0.000162 -0.004315 0.003929 18 H 0.000426 -0.000016 0.000029 0.005484 0.000522 19 O 7.779456 0.308760 0.304800 -0.003958 0.000046 20 H 0.308760 0.488486 -0.011931 0.000218 0.000012 21 H 0.304800 -0.011931 0.469233 0.008551 -0.000321 22 O -0.003958 0.000218 0.008551 7.888075 0.329945 23 H 0.000046 0.000012 -0.000321 0.329945 0.477840 Mulliken charges: 1 1 C 0.218836 2 C 0.353280 3 C -0.204296 4 H 0.142369 5 H 0.157788 6 H 0.117960 7 C -0.223254 8 H 0.121352 9 H 0.147869 10 H 0.141709 11 C -0.316488 12 H 0.134182 13 H 0.130608 14 H 0.142903 15 C -0.263983 16 H 0.115634 17 H 0.101769 18 H 0.094338 19 O -0.408446 20 H 0.216024 21 H 0.234596 22 O -0.373538 23 H 0.218788 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.218836 2 C 0.353280 3 C 0.213820 7 C 0.187677 11 C 0.091205 15 C 0.047758 19 O 0.042174 22 O -0.154750 Electronic spatial extent (au): = 1096.2669 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4078 Y= 1.4366 Z= -0.1994 Tot= 1.5066 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2016 YY= -35.2299 ZZ= -44.4001 XY= -4.0758 XZ= 2.1357 YZ= 2.4839 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0756 YY= 2.0473 ZZ= -7.1229 XY= -4.0758 XZ= 2.1357 YZ= 2.4839 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -38.4036 YYY= 5.1803 ZZZ= 14.8226 XYY= 5.3705 XXY= 3.6610 XXZ= -4.6017 XZZ= 0.2369 YZZ= 5.8213 YYZ= -4.0236 XYZ= -1.6262 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -340.5847 YYYY= -397.2451 ZZZZ= -326.0425 XXXY= 6.7805 XXXZ= 16.7386 YYYX= 8.8610 YYYZ= 25.5448 ZZZX= 3.6877 ZZZY= 8.5947 XXYY= -157.6918 XXZZ= -136.6490 YYZZ= -113.6346 XXYZ= 14.5300 YYXZ= -0.6736 ZZXY= 5.0688 N-N= 4.364616109362D+02 E-N=-1.766278948597D+03 KE= 3.860700913393D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.453 -11.639 120.878 -0.350 3.607 112.198 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15657 LenP2D= 32189. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060778 0.000061200 0.000002986 2 6 0.000029591 0.000059235 0.000015892 3 6 -0.000150078 0.000104168 -0.000007291 4 1 -0.000398269 0.000152905 -0.000081574 5 1 -0.000129368 -0.000153412 0.000022664 6 1 0.000017517 0.000205129 -0.000032245 7 6 -0.000270591 0.000032200 0.000008195 8 1 -0.000276651 0.000039542 -0.000004947 9 1 -0.000254481 -0.000081766 0.000087776 10 1 -0.000379347 0.000068074 -0.000010416 11 6 0.000140155 -0.000342077 -0.000003880 12 1 0.000246299 -0.000806532 0.000103287 13 1 -0.000172902 -0.000420457 -0.000404671 14 1 0.000182907 -0.000121687 0.000206686 15 6 -0.000103341 0.000130964 0.000069105 16 1 -0.000113620 0.000286308 0.000060249 17 1 -0.000213149 0.000080762 0.000120415 18 1 -0.000066391 0.000143490 0.000051270 19 8 0.000378434 0.000014520 0.000118365 20 1 0.000576723 0.000201596 -0.000122676 21 1 0.000526531 -0.000044980 0.000131061 22 8 0.000090743 -0.000406367 0.000022970 23 1 0.000400068 0.000797186 -0.000353223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806532 RMS 0.000246133 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 82 Step number 1 out of a maximum of 40 Point Number: 12 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 1.19887 # OF POINTS ALONG THE PATH = 82 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.036240 0.702165 -0.040385 2 6 0 0.482774 -0.657237 -0.179574 3 6 0 -0.122561 1.346201 1.271278 4 1 0 0.287571 2.354851 1.244364 5 1 0 -1.198045 1.459055 1.458914 6 1 0 0.301586 0.768984 2.083085 7 6 0 -0.335505 1.496921 -1.234089 8 1 0 -0.073939 0.993478 -2.156301 9 1 0 -1.417457 1.667026 -1.223908 10 1 0 0.125979 2.482170 -1.158923 11 6 0 2.022210 -0.229784 -0.257031 12 1 0 2.351594 0.342841 0.605511 13 1 0 2.560523 -1.176436 -0.274200 14 1 0 2.218659 0.318065 -1.173490 15 6 0 0.263986 -1.631603 0.973008 16 1 0 -0.798818 -1.816384 1.101145 17 1 0 0.765266 -2.567191 0.727292 18 1 0 0.687002 -1.272500 1.906605 19 8 0 -2.565274 -0.407484 -0.010104 20 1 0 -3.423613 0.019745 0.078596 21 1 0 -2.610934 -0.899739 -0.836453 22 8 0 0.072407 -1.204031 -1.409160 23 1 0 0.442829 -2.089113 -1.496182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.461754 0.000000 3 C 1.463794 2.546599 0.000000 4 H 2.118208 3.337421 1.089177 0.000000 5 H 2.042198 3.160457 1.097547 1.748009 0.000000 6 H 2.151213 2.680777 1.082641 1.794052 1.764846 7 C 1.464966 2.534162 2.518913 2.695737 2.828016 8 H 2.136207 2.634813 3.446023 3.680835 3.814466 9 H 2.058991 3.178634 2.829423 3.077757 2.699801 10 H 2.108521 3.307915 2.694081 2.412076 3.106908 11 C 2.269952 1.599556 3.069121 3.455936 4.020782 12 H 2.499610 2.260311 2.751622 2.952373 3.817613 13 H 3.213563 2.143726 3.993888 4.465684 4.906764 14 H 2.552652 2.225395 3.537693 3.704540 4.461533 15 C 2.561948 1.525026 3.017566 3.995748 3.453376 16 H 2.868397 2.150893 3.238551 4.312766 3.319018 17 H 3.452598 2.133104 4.049543 4.972128 4.538780 18 H 2.865860 2.184582 2.813651 3.708879 3.348914 19 O 2.761929 3.062955 3.268669 4.164482 2.740675 20 H 3.457477 3.973011 3.752188 4.537028 2.988318 21 H 3.135103 3.171960 3.959644 4.829440 3.581742 22 O 2.349240 1.406864 3.704921 4.444448 4.114842 23 H 3.184350 1.945590 4.447458 5.223362 4.900465 6 7 8 9 10 6 H 0.000000 7 C 3.455347 0.000000 8 H 4.261902 1.082749 0.000000 9 H 3.833770 1.095289 1.768633 0.000000 10 H 3.671030 1.090565 1.803034 1.746676 0.000000 11 C 3.071519 3.081391 3.081791 4.045250 3.429839 12 H 2.562685 3.454928 3.732847 4.393858 3.555744 13 H 3.800559 4.056501 3.897592 4.981119 4.482759 14 H 3.805756 2.813740 2.584204 3.878606 3.010461 15 C 2.645091 3.875349 4.098514 4.305188 4.635440 16 H 2.976445 4.079946 4.362536 4.233524 4.943755 17 H 3.630873 4.644967 4.658083 5.147821 5.427941 18 H 2.085030 4.310356 4.713904 4.782224 4.879524 19 O 3.739573 3.177541 3.574297 2.663530 4.112508 20 H 4.296097 3.666279 4.142853 2.904258 4.493840 21 H 4.448721 3.328614 3.429667 2.857061 4.362567 22 O 4.017597 2.737185 2.325657 3.239904 3.695072 23 H 4.582557 3.678877 3.194554 4.200402 4.594645 11 12 13 14 15 11 C 0.000000 12 H 1.086449 0.000000 13 H 1.089140 1.767978 0.000000 14 H 1.085646 1.784133 1.777393 0.000000 15 C 2.563093 2.896824 2.652694 3.497057 0.000000 16 H 3.510005 3.851364 3.685957 4.339931 1.086331 17 H 2.830596 3.316558 2.481962 3.748337 1.089487 18 H 2.747973 2.659519 2.876668 3.789836 1.086048 19 O 4.597561 5.011743 5.189878 4.976536 3.235691 20 H 5.461859 5.808188 6.112708 5.787224 4.138274 21 H 4.717054 5.315069 5.209286 4.992156 3.474902 22 O 2.465419 3.412683 2.734889 2.641725 2.427807 23 H 2.736246 3.738302 2.609760 3.008689 2.517578 16 17 18 19 20 16 H 0.000000 17 H 1.774778 0.000000 18 H 1.775453 1.753034 0.000000 19 O 2.517984 4.037399 3.872897 0.000000 20 H 3.362518 4.965859 4.680670 0.962880 0.000000 21 H 2.806829 4.077306 4.305775 0.962939 1.530756 22 O 2.726837 2.627297 3.372938 3.090179 3.991642 23 H 2.891743 2.297033 3.507910 3.752998 4.677242 21 22 23 21 H 0.000000 22 O 2.760599 0.000000 23 H 3.342952 0.963409 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9768655 1.6358502 1.4292666 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.7362800519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.7015752261 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15660 LenP2D= 32210. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.38D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= 0.000089 0.000186 0.000937 Rot= 1.000000 0.000207 -0.000250 0.000014 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7077888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1520. Iteration 1 A*A^-1 deviation from orthogonality is 1.38D-15 for 1532 1467. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1520. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 265 217. Error on total polarization charges = 0.00872 SCF Done: E(RB3LYP) = -388.116867800 A.U. after 8 cycles NFock= 8 Conv=0.83D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21338414D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16851 -19.14870 -10.32122 -10.29364 -10.21505 Alpha occ. eigenvalues -- -10.21377 -10.20973 -10.19172 -1.07834 -1.03325 Alpha occ. eigenvalues -- -0.89810 -0.80347 -0.75923 -0.73030 -0.68391 Alpha occ. eigenvalues -- -0.58668 -0.55372 -0.53613 -0.52929 -0.50686 Alpha occ. eigenvalues -- -0.48009 -0.46008 -0.45714 -0.43942 -0.43334 Alpha occ. eigenvalues -- -0.42727 -0.42426 -0.41479 -0.40210 -0.39673 Alpha occ. eigenvalues -- -0.37130 -0.33940 -0.32239 Alpha virt. eigenvalues -- -0.14012 -0.00010 0.02871 0.04349 0.05916 Alpha virt. eigenvalues -- 0.06583 0.07106 0.07849 0.08519 0.09498 Alpha virt. eigenvalues -- 0.10806 0.10991 0.11605 0.12457 0.12656 Alpha virt. eigenvalues -- 0.13017 0.13987 0.14312 0.15637 0.16744 Alpha virt. eigenvalues -- 0.18333 0.19120 0.19844 0.21001 0.22943 Alpha virt. eigenvalues -- 0.23644 0.24130 0.27338 0.28377 0.29199 Alpha virt. eigenvalues -- 0.30332 0.31242 0.32150 0.33273 0.34835 Alpha virt. eigenvalues -- 0.35998 0.37751 0.38072 0.38908 0.39702 Alpha virt. eigenvalues -- 0.39934 0.40870 0.41354 0.41981 0.42781 Alpha virt. eigenvalues -- 0.43588 0.43687 0.44174 0.45260 0.45442 Alpha virt. eigenvalues -- 0.46186 0.47195 0.48044 0.48399 0.48921 Alpha virt. eigenvalues -- 0.49699 0.50370 0.51889 0.53421 0.54191 Alpha virt. eigenvalues -- 0.56166 0.57730 0.58955 0.60048 0.60912 Alpha virt. eigenvalues -- 0.61932 0.64560 0.66650 0.69650 0.70344 Alpha virt. eigenvalues -- 0.70703 0.72609 0.75874 0.77187 0.77870 Alpha virt. eigenvalues -- 0.78694 0.79359 0.81710 0.83652 0.85340 Alpha virt. eigenvalues -- 0.86159 0.87211 0.89269 0.90382 0.91099 Alpha virt. eigenvalues -- 0.92484 0.94607 0.95614 0.95888 0.97788 Alpha virt. eigenvalues -- 0.98020 0.99041 1.00217 1.01047 1.02240 Alpha virt. eigenvalues -- 1.04250 1.04758 1.06505 1.07108 1.08050 Alpha virt. eigenvalues -- 1.10343 1.10967 1.11392 1.13536 1.14879 Alpha virt. eigenvalues -- 1.16369 1.17092 1.19131 1.19948 1.20524 Alpha virt. eigenvalues -- 1.22148 1.24631 1.25326 1.26708 1.27236 Alpha virt. eigenvalues -- 1.27417 1.30959 1.31744 1.33346 1.34234 Alpha virt. eigenvalues -- 1.35442 1.36051 1.40045 1.40337 1.41407 Alpha virt. eigenvalues -- 1.42091 1.42380 1.43805 1.44802 1.45714 Alpha virt. eigenvalues -- 1.46118 1.46799 1.48624 1.49073 1.51038 Alpha virt. eigenvalues -- 1.51455 1.52281 1.53745 1.54712 1.55356 Alpha virt. eigenvalues -- 1.58418 1.58516 1.59269 1.60969 1.63905 Alpha virt. eigenvalues -- 1.66182 1.71202 1.72898 1.75638 1.76425 Alpha virt. eigenvalues -- 1.79643 1.80461 1.83494 1.85422 1.87309 Alpha virt. eigenvalues -- 1.89994 1.91905 1.96285 1.97447 1.97696 Alpha virt. eigenvalues -- 1.98181 2.00936 2.03205 2.05159 2.05714 Alpha virt. eigenvalues -- 2.10206 2.11476 2.15525 2.17683 2.21106 Alpha virt. eigenvalues -- 2.25315 2.26014 2.30637 2.32337 2.33608 Alpha virt. eigenvalues -- 2.38087 2.41186 2.43249 2.44123 2.48095 Alpha virt. eigenvalues -- 2.49044 2.50501 2.52847 2.52944 2.56168 Alpha virt. eigenvalues -- 2.58230 2.59402 2.60674 2.62023 2.63619 Alpha virt. eigenvalues -- 2.67592 2.68230 2.70230 2.70833 2.73097 Alpha virt. eigenvalues -- 2.73820 2.76562 2.76868 2.77904 2.79260 Alpha virt. eigenvalues -- 2.81479 2.81910 2.83304 2.85095 2.87015 Alpha virt. eigenvalues -- 2.88472 2.89892 2.91717 2.93865 2.94551 Alpha virt. eigenvalues -- 2.95850 2.97652 2.98172 2.99253 2.99421 Alpha virt. eigenvalues -- 3.01336 3.02576 3.03888 3.04611 3.06728 Alpha virt. eigenvalues -- 3.07346 3.08990 3.09824 3.10897 3.11903 Alpha virt. eigenvalues -- 3.13493 3.14333 3.15405 3.17477 3.18547 Alpha virt. eigenvalues -- 3.20027 3.21330 3.22920 3.24523 3.25806 Alpha virt. eigenvalues -- 3.27594 3.29248 3.29729 3.30366 3.31442 Alpha virt. eigenvalues -- 3.32651 3.33556 3.34370 3.34582 3.36578 Alpha virt. eigenvalues -- 3.38108 3.38635 3.39907 3.41514 3.42039 Alpha virt. eigenvalues -- 3.42640 3.43421 3.45530 3.46306 3.49155 Alpha virt. eigenvalues -- 3.49687 3.50876 3.52488 3.53035 3.55461 Alpha virt. eigenvalues -- 3.56094 3.56798 3.57972 3.58879 3.62041 Alpha virt. eigenvalues -- 3.63620 3.64241 3.65617 3.68282 3.68844 Alpha virt. eigenvalues -- 3.70323 3.70605 3.71153 3.72954 3.74022 Alpha virt. eigenvalues -- 3.76929 3.78115 3.81562 3.83169 3.83699 Alpha virt. eigenvalues -- 3.86132 3.87471 3.89041 3.89913 3.91031 Alpha virt. eigenvalues -- 3.92821 3.93446 3.94319 3.95964 3.96485 Alpha virt. eigenvalues -- 3.99406 3.99808 4.00862 4.01751 4.03063 Alpha virt. eigenvalues -- 4.03952 4.05112 4.06372 4.07183 4.07530 Alpha virt. eigenvalues -- 4.08245 4.09386 4.10446 4.11142 4.11585 Alpha virt. eigenvalues -- 4.13324 4.14734 4.15657 4.16122 4.16463 Alpha virt. eigenvalues -- 4.17446 4.18047 4.20879 4.21620 4.21868 Alpha virt. eigenvalues -- 4.22526 4.24493 4.27181 4.27831 4.30198 Alpha virt. eigenvalues -- 4.31421 4.35974 4.37522 4.39628 4.41487 Alpha virt. eigenvalues -- 4.43280 4.44675 4.45558 4.47613 4.49933 Alpha virt. eigenvalues -- 4.51659 4.54047 4.55969 4.58013 4.59966 Alpha virt. eigenvalues -- 4.60995 4.63455 4.63778 4.65718 4.67722 Alpha virt. eigenvalues -- 4.68028 4.71210 4.72082 4.73119 4.74586 Alpha virt. eigenvalues -- 4.75732 4.76120 4.78275 4.81003 4.83084 Alpha virt. eigenvalues -- 4.85595 4.89572 4.98430 5.02633 5.05388 Alpha virt. eigenvalues -- 5.06855 5.08358 5.09237 5.12490 5.14999 Alpha virt. eigenvalues -- 5.17107 5.18718 5.21340 5.21969 5.22685 Alpha virt. eigenvalues -- 5.24393 5.27048 5.27741 5.29135 5.30672 Alpha virt. eigenvalues -- 5.31784 5.32497 5.33699 5.34286 5.36182 Alpha virt. eigenvalues -- 5.37550 5.37685 5.38863 5.39994 5.42539 Alpha virt. eigenvalues -- 5.46511 5.48286 5.53253 5.54552 5.56567 Alpha virt. eigenvalues -- 5.58890 5.61137 5.62877 5.63261 5.64810 Alpha virt. eigenvalues -- 5.66077 5.66725 5.70270 5.70933 5.73871 Alpha virt. eigenvalues -- 5.80247 5.91091 6.05980 6.10694 6.40035 Alpha virt. eigenvalues -- 6.44327 6.48666 6.54176 6.57061 6.61146 Alpha virt. eigenvalues -- 6.66754 6.72497 6.73541 6.75587 6.87489 Alpha virt. eigenvalues -- 6.93098 7.07353 7.36965 7.38983 7.39384 Alpha virt. eigenvalues -- 7.48379 7.68086 22.74078 22.83698 23.56096 Alpha virt. eigenvalues -- 23.58828 23.75065 23.79245 43.76818 44.30042 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.297484 0.230895 0.300238 -0.021956 -0.024377 -0.040974 2 C 0.230895 4.750106 -0.025511 -0.000256 0.002744 0.006553 3 C 0.300238 -0.025511 4.800510 0.405221 0.382545 0.428052 4 H -0.021956 -0.000256 0.405221 0.509208 -0.009630 -0.018674 5 H -0.024377 0.002744 0.382545 -0.009630 0.500448 -0.012854 6 H -0.040974 0.006553 0.428052 -0.018674 -0.012854 0.524287 7 C 0.284622 -0.027226 -0.039636 -0.007182 -0.005723 0.005104 8 H -0.026653 -0.008463 0.004465 0.000025 -0.000057 -0.000204 9 H -0.031764 0.003913 -0.004664 0.000904 -0.002128 0.000099 10 H -0.029911 0.002469 -0.008801 0.001410 0.001198 0.000052 11 C -0.021857 0.309397 -0.008787 -0.002484 0.001977 -0.002740 12 H 0.003116 -0.032270 -0.007601 -0.000052 0.000153 0.000156 13 H 0.011595 -0.034014 0.000376 0.000094 -0.000052 -0.000004 14 H -0.005108 -0.027078 0.001511 0.000200 -0.000094 0.000035 15 C -0.057455 0.327092 -0.011440 0.000495 -0.000297 -0.005530 16 H -0.003720 -0.042325 0.000085 -0.000025 0.000277 -0.000281 17 H 0.015046 -0.031246 0.000455 0.000022 -0.000014 0.000184 18 H -0.014171 -0.015727 -0.002362 0.000066 0.000435 -0.001202 19 O -0.005341 0.019835 -0.012221 0.000482 0.008441 -0.000104 20 H 0.000113 -0.002681 0.000167 -0.000044 -0.000702 0.000004 21 H -0.003049 -0.004003 0.001597 -0.000071 -0.000499 -0.000001 22 O -0.089356 0.278609 -0.000406 -0.000096 0.000054 0.000049 23 H 0.012649 -0.032473 -0.000357 0.000020 0.000012 -0.000030 7 8 9 10 11 12 1 C 0.284622 -0.026653 -0.031764 -0.029911 -0.021857 0.003116 2 C -0.027226 -0.008463 0.003913 0.002469 0.309397 -0.032270 3 C -0.039636 0.004465 -0.004664 -0.008801 -0.008787 -0.007601 4 H -0.007182 0.000025 0.000904 0.001410 -0.002484 -0.000052 5 H -0.005723 -0.000057 -0.002128 0.001198 0.001977 0.000153 6 H 0.005104 -0.000204 0.000099 0.000052 -0.002740 0.000156 7 C 4.819822 0.417046 0.384798 0.403946 -0.001044 0.001444 8 H 0.417046 0.512122 -0.013763 -0.018228 -0.003172 0.000327 9 H 0.384798 -0.013763 0.504719 -0.007183 0.001182 -0.000033 10 H 0.403946 -0.018228 -0.007183 0.513074 -0.001839 0.000120 11 C -0.001044 -0.003172 0.001182 -0.001839 4.910091 0.402311 12 H 0.001444 0.000327 -0.000033 0.000120 0.402311 0.524725 13 H -0.000238 -0.000054 -0.000033 0.000091 0.391827 -0.015111 14 H -0.005321 0.001425 0.000092 -0.000388 0.409089 -0.009168 15 C 0.004681 0.000827 0.000483 -0.000138 -0.024890 -0.005718 16 H 0.000571 0.000020 -0.000208 -0.000080 0.006233 -0.000243 17 H -0.000665 -0.000025 0.000010 0.000016 -0.009885 0.000810 18 H -0.000222 -0.000134 -0.000037 -0.000056 -0.004434 -0.001032 19 O -0.006617 -0.001310 0.015201 0.001441 0.000959 -0.000036 20 H 0.000161 -0.000008 0.000737 -0.000016 -0.000064 0.000000 21 H 0.000322 0.000021 -0.000104 -0.000030 0.000073 -0.000019 22 O -0.005611 0.015073 -0.000335 0.001001 -0.033369 0.004860 23 H -0.000597 -0.000840 0.000080 -0.000014 -0.003616 0.000229 13 14 15 16 17 18 1 C 0.011595 -0.005108 -0.057455 -0.003720 0.015046 -0.014171 2 C -0.034014 -0.027078 0.327092 -0.042325 -0.031246 -0.015727 3 C 0.000376 0.001511 -0.011440 0.000085 0.000455 -0.002362 4 H 0.000094 0.000200 0.000495 -0.000025 0.000022 0.000066 5 H -0.000052 -0.000094 -0.000297 0.000277 -0.000014 0.000435 6 H -0.000004 0.000035 -0.005530 -0.000281 0.000184 -0.001202 7 C -0.000238 -0.005321 0.004681 0.000571 -0.000665 -0.000222 8 H -0.000054 0.001425 0.000827 0.000020 -0.000025 -0.000134 9 H -0.000033 0.000092 0.000483 -0.000208 0.000010 -0.000037 10 H 0.000091 -0.000388 -0.000138 -0.000080 0.000016 -0.000056 11 C 0.391827 0.409089 -0.024890 0.006233 -0.009885 -0.004434 12 H -0.015111 -0.009168 -0.005718 -0.000243 0.000810 -0.001032 13 H 0.539685 -0.017449 -0.010491 0.000054 0.002875 0.000122 14 H -0.017449 0.501304 0.006240 -0.000258 0.000040 -0.000225 15 C -0.010491 0.006240 4.891673 0.407034 0.397460 0.396637 16 H 0.000054 -0.000258 0.407034 0.530779 -0.018345 -0.014770 17 H 0.002875 0.000040 0.397460 -0.018345 0.561230 -0.019691 18 H 0.000122 -0.000225 0.396637 -0.014770 -0.019691 0.576348 19 O -0.000013 -0.000047 -0.026052 0.023406 0.000520 0.000442 20 H 0.000002 0.000000 0.001890 -0.001084 -0.000025 -0.000017 21 H -0.000002 -0.000002 0.002453 -0.001533 -0.000164 0.000030 22 O -0.001033 0.003071 -0.024143 -0.000171 -0.004221 0.005505 23 H 0.002267 -0.000514 -0.006599 -0.000692 0.003818 0.000498 19 20 21 22 23 1 C -0.005341 0.000113 -0.003049 -0.089356 0.012649 2 C 0.019835 -0.002681 -0.004003 0.278609 -0.032473 3 C -0.012221 0.000167 0.001597 -0.000406 -0.000357 4 H 0.000482 -0.000044 -0.000071 -0.000096 0.000020 5 H 0.008441 -0.000702 -0.000499 0.000054 0.000012 6 H -0.000104 0.000004 -0.000001 0.000049 -0.000030 7 C -0.006617 0.000161 0.000322 -0.005611 -0.000597 8 H -0.001310 -0.000008 0.000021 0.015073 -0.000840 9 H 0.015201 0.000737 -0.000104 -0.000335 0.000080 10 H 0.001441 -0.000016 -0.000030 0.001001 -0.000014 11 C 0.000959 -0.000064 0.000073 -0.033369 -0.003616 12 H -0.000036 0.000000 -0.000019 0.004860 0.000229 13 H -0.000013 0.000002 -0.000002 -0.001033 0.002267 14 H -0.000047 0.000000 -0.000002 0.003071 -0.000514 15 C -0.026052 0.001890 0.002453 -0.024143 -0.006599 16 H 0.023406 -0.001084 -0.001533 -0.000171 -0.000692 17 H 0.000520 -0.000025 -0.000164 -0.004221 0.003818 18 H 0.000442 -0.000017 0.000030 0.005505 0.000498 19 O 7.780072 0.308560 0.304383 -0.004210 0.000061 20 H 0.308560 0.488347 -0.011801 0.000228 0.000012 21 H 0.304383 -0.011801 0.469124 0.008792 -0.000335 22 O -0.004210 0.000228 0.008792 7.890708 0.329657 23 H 0.000061 0.000012 -0.000335 0.329657 0.478037 Mulliken charges: 1 1 C 0.219934 2 C 0.351662 3 C -0.203437 4 H 0.142323 5 H 0.158140 6 H 0.118022 7 C -0.222435 8 H 0.121562 9 H 0.148031 10 H 0.141865 11 C -0.314959 12 H 0.133032 13 H 0.129506 14 H 0.142643 15 C -0.264209 16 H 0.115274 17 H 0.101793 18 H 0.093996 19 O -0.407850 20 H 0.216221 21 H 0.234816 22 O -0.374657 23 H 0.218727 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219934 2 C 0.351662 3 C 0.215048 7 C 0.189024 11 C 0.090222 15 C 0.046853 19 O 0.043188 22 O -0.155930 Electronic spatial extent (au): = 1094.2062 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4157 Y= 1.4911 Z= -0.2286 Tot= 1.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2834 YY= -35.3044 ZZ= -44.3624 XY= -4.2322 XZ= 2.0911 YZ= 2.5202 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0333 YY= 2.0123 ZZ= -7.0456 XY= -4.2322 XZ= 2.0911 YZ= 2.5202 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.8877 YYY= 5.6293 ZZZ= 14.6144 XYY= 5.4242 XXY= 3.8120 XXZ= -4.7308 XZZ= 0.3779 YZZ= 5.7825 YYZ= -4.0746 XYZ= -1.4523 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -342.1428 YYYY= -397.5898 ZZZZ= -325.8872 XXXY= 6.7848 XXXZ= 16.9552 YYYX= 9.2769 YYYZ= 25.3805 ZZZX= 3.6446 ZZZY= 8.9160 XXYY= -157.2855 XXZZ= -136.3888 YYZZ= -113.5267 XXYZ= 14.5430 YYXZ= -0.9604 ZZXY= 4.9977 N-N= 4.367015752261D+02 E-N=-1.766757574226D+03 KE= 3.860701343338D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.378 -11.578 120.839 -0.341 3.579 112.303 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15660 LenP2D= 32210. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067562 0.000049377 0.000006672 2 6 0.000012817 0.000049503 0.000024571 3 6 -0.000110748 0.000100147 -0.000001750 4 1 -0.000354959 0.000128427 -0.000084938 5 1 -0.000076804 -0.000164868 0.000051090 6 1 0.000067535 0.000196735 -0.000049498 7 6 -0.000215222 0.000022047 0.000001770 8 1 -0.000218656 0.000025792 -0.000007766 9 1 -0.000207870 -0.000064828 0.000052929 10 1 -0.000305645 0.000050927 -0.000015791 11 6 0.000112483 -0.000278264 0.000010279 12 1 0.000177146 -0.000738269 0.000083970 13 1 -0.000177887 -0.000290453 -0.000379933 14 1 0.000121019 -0.000059576 0.000223929 15 6 -0.000106660 0.000108886 0.000067627 16 1 -0.000113321 0.000246451 0.000072556 17 1 -0.000206482 0.000064821 0.000104371 18 1 -0.000070194 0.000121547 0.000048818 19 8 0.000250045 0.000011047 0.000138043 20 1 0.000587337 0.000164780 -0.000160570 21 1 0.000499438 -0.000051655 0.000125491 22 8 0.000109693 -0.000522511 0.000015466 23 1 0.000294497 0.000829936 -0.000327335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829936 RMS 0.000228725 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 83 Step number 1 out of a maximum of 40 Point Number: 13 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 1.29874 # OF POINTS ALONG THE PATH = 83 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.038910 0.703588 -0.040616 2 6 0 0.483384 -0.655953 -0.179048 3 6 0 -0.125289 1.348274 1.270469 4 1 0 0.276901 2.360027 1.241338 5 1 0 -1.201154 1.453409 1.461123 6 1 0 0.304861 0.774857 2.081820 7 6 0 -0.341729 1.497133 -1.234091 8 1 0 -0.080529 0.994084 -2.156587 9 1 0 -1.423989 1.665118 -1.222488 10 1 0 0.116955 2.483741 -1.159466 11 6 0 2.022929 -0.238595 -0.257271 12 1 0 2.357401 0.321946 0.611221 13 1 0 2.556104 -1.188054 -0.286755 14 1 0 2.221919 0.318230 -1.167910 15 6 0 0.260599 -1.628220 0.975210 16 1 0 -0.802751 -1.808926 1.103625 17 1 0 0.758668 -2.565739 0.730806 18 1 0 0.684845 -1.268799 1.908182 19 8 0 -2.553855 -0.409372 -0.005731 20 1 0 -3.408684 0.026927 0.073159 21 1 0 -2.594761 -0.901653 -0.832380 22 8 0 0.069165 -1.203003 -1.408004 23 1 0 0.457920 -2.079019 -1.506606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.462979 0.000000 3 C 1.463565 2.547256 0.000000 4 H 2.118238 3.340101 1.089151 0.000000 5 H 2.041632 3.158677 1.097675 1.747830 0.000000 6 H 2.151277 2.681532 1.082648 1.794424 1.764590 7 C 1.464854 2.535687 2.518298 2.693518 2.829258 8 H 2.136224 2.636528 3.445601 3.679600 3.815050 9 H 2.059078 3.180284 2.828753 3.073494 2.701156 10 H 2.108332 3.309557 2.693056 2.409305 3.109097 11 C 2.277242 1.597030 3.076846 3.470920 4.026223 12 H 2.512539 2.256713 2.766172 2.979816 3.829603 13 H 3.220713 2.142638 4.005967 4.485389 4.914203 14 H 2.555512 2.224721 3.537805 3.708977 4.462945 15 C 2.561042 1.525532 3.015892 3.997149 3.445181 16 H 2.864519 2.151451 3.233374 4.308687 3.305959 17 H 3.452495 2.133283 4.048718 4.975532 4.530764 18 H 2.865649 2.184650 2.812840 3.712072 3.341747 19 O 2.750426 3.052157 3.258211 4.151859 2.729728 20 H 3.438923 3.959562 3.736335 4.515699 2.972286 21 H 3.120266 3.156293 3.947460 4.815112 3.570520 22 O 2.348727 1.407541 3.704192 4.444924 4.111219 23 H 3.184159 1.946323 4.449563 5.223896 4.902855 6 7 8 9 10 6 H 0.000000 7 C 3.454711 0.000000 8 H 4.261535 1.082721 0.000000 9 H 3.834050 1.095280 1.768534 0.000000 10 H 3.668996 1.090575 1.803421 1.746030 0.000000 11 C 3.074117 3.091689 3.090539 4.054258 3.443517 12 H 2.565290 3.474413 3.749137 4.411973 3.581660 13 H 3.811989 4.062648 3.899977 4.985712 4.493679 14 H 3.800574 2.822496 2.595289 3.887123 3.019997 15 C 2.646001 3.874486 4.098901 4.302765 4.635266 16 H 2.976509 4.075229 4.359754 4.226786 4.939072 17 H 3.631909 4.645280 4.659788 5.145823 5.429749 18 H 2.085921 4.310234 4.714741 4.780810 4.880012 19 O 3.732629 3.168143 3.565559 2.657180 4.102978 20 H 4.287719 3.643710 4.121138 2.881213 4.470507 21 H 4.439713 3.315373 3.415949 2.848018 4.349859 22 O 4.018253 2.736753 2.325935 3.238833 3.695421 23 H 4.587465 3.674584 3.186905 4.200103 4.588631 11 12 13 14 15 11 C 0.000000 12 H 1.086442 0.000000 13 H 1.089319 1.768034 0.000000 14 H 1.085778 1.784285 1.776796 0.000000 15 C 2.560444 2.886558 2.656246 3.496913 0.000000 16 H 3.507485 3.843130 3.687892 4.339734 1.086213 17 H 2.826703 3.302874 2.482785 3.750133 1.089380 18 H 2.746084 2.647645 2.885460 3.787294 1.086097 19 O 4.586871 5.003588 5.176581 4.968710 3.220091 20 H 5.448129 5.798645 6.097902 5.773110 4.125148 21 H 4.700368 5.301423 5.187594 4.980070 3.456640 22 O 2.464034 3.411563 2.728056 2.646912 2.428408 23 H 2.719789 3.722614 2.585387 2.995531 2.530131 16 17 18 19 20 16 H 0.000000 17 H 1.774765 0.000000 18 H 1.775385 1.753203 0.000000 19 O 2.501157 4.020598 3.858867 0.000000 20 H 3.350090 4.951893 4.669390 0.962971 0.000000 21 H 2.789724 4.056873 4.289673 0.962997 1.531252 22 O 2.726841 2.628112 3.373497 3.078385 3.975173 23 H 2.911279 2.309406 3.516920 3.756479 4.677744 21 22 23 21 H 0.000000 22 O 2.742016 0.000000 23 H 3.340603 0.963461 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9794355 1.6394754 1.4336361 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 436.9819894305 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 436.9472412897 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15663 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.38D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000197 -0.000133 0.001114 Rot= 1.000000 0.000240 -0.000287 -0.000001 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7031883. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1525. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1526 591. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1525. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 1513 844. Error on total polarization charges = 0.00873 SCF Done: E(RB3LYP) = -388.117026062 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21416439D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16828 -19.14912 -10.32153 -10.29327 -10.21511 Alpha occ. eigenvalues -- -10.21334 -10.20976 -10.19131 -1.07797 -1.03366 Alpha occ. eigenvalues -- -0.89781 -0.80356 -0.75918 -0.72994 -0.68380 Alpha occ. eigenvalues -- -0.58639 -0.55423 -0.53612 -0.52911 -0.50690 Alpha occ. eigenvalues -- -0.48008 -0.45958 -0.45701 -0.43962 -0.43341 Alpha occ. eigenvalues -- -0.42725 -0.42413 -0.41487 -0.40176 -0.39655 Alpha occ. eigenvalues -- -0.37107 -0.33976 -0.32241 Alpha virt. eigenvalues -- -0.14064 -0.00011 0.02869 0.04369 0.05907 Alpha virt. eigenvalues -- 0.06579 0.07120 0.07876 0.08520 0.09518 Alpha virt. eigenvalues -- 0.10861 0.11021 0.11594 0.12466 0.12677 Alpha virt. eigenvalues -- 0.13071 0.14012 0.14338 0.15622 0.16670 Alpha virt. eigenvalues -- 0.18322 0.19139 0.19866 0.20981 0.22886 Alpha virt. eigenvalues -- 0.23679 0.24151 0.27386 0.28351 0.29213 Alpha virt. eigenvalues -- 0.30315 0.31284 0.32166 0.33279 0.34830 Alpha virt. eigenvalues -- 0.36036 0.37702 0.38092 0.38879 0.39728 Alpha virt. eigenvalues -- 0.39908 0.40873 0.41399 0.41967 0.42781 Alpha virt. eigenvalues -- 0.43538 0.43740 0.44166 0.45272 0.45453 Alpha virt. eigenvalues -- 0.46178 0.47270 0.48089 0.48412 0.48950 Alpha virt. eigenvalues -- 0.49742 0.50379 0.51885 0.53381 0.54226 Alpha virt. eigenvalues -- 0.56197 0.57555 0.58907 0.60135 0.61023 Alpha virt. eigenvalues -- 0.61931 0.64687 0.66778 0.69686 0.70234 Alpha virt. eigenvalues -- 0.70708 0.72742 0.75984 0.77292 0.77955 Alpha virt. eigenvalues -- 0.78559 0.79388 0.81625 0.83828 0.85243 Alpha virt. eigenvalues -- 0.86292 0.87262 0.89273 0.90399 0.91110 Alpha virt. eigenvalues -- 0.92506 0.94531 0.95766 0.95933 0.97808 Alpha virt. eigenvalues -- 0.97872 0.99055 1.00321 1.01099 1.02232 Alpha virt. eigenvalues -- 1.04233 1.04841 1.06628 1.07015 1.08134 Alpha virt. eigenvalues -- 1.10333 1.10992 1.11409 1.13535 1.14861 Alpha virt. eigenvalues -- 1.16393 1.17047 1.19200 1.19979 1.20539 Alpha virt. eigenvalues -- 1.22208 1.24704 1.25370 1.26723 1.27290 Alpha virt. eigenvalues -- 1.27396 1.30970 1.31803 1.33395 1.34329 Alpha virt. eigenvalues -- 1.35398 1.36110 1.40018 1.40312 1.41366 Alpha virt. eigenvalues -- 1.42219 1.42333 1.43818 1.44678 1.45706 Alpha virt. eigenvalues -- 1.46122 1.46905 1.48674 1.49237 1.51051 Alpha virt. eigenvalues -- 1.51470 1.52477 1.53676 1.54743 1.55306 Alpha virt. eigenvalues -- 1.58274 1.58582 1.59304 1.61253 1.63907 Alpha virt. eigenvalues -- 1.66448 1.71121 1.72855 1.75636 1.76400 Alpha virt. eigenvalues -- 1.79667 1.80648 1.83511 1.85507 1.87444 Alpha virt. eigenvalues -- 1.90072 1.91896 1.96354 1.97636 1.97733 Alpha virt. eigenvalues -- 1.98260 2.01042 2.03246 2.05208 2.05839 Alpha virt. eigenvalues -- 2.10271 2.11453 2.15535 2.17486 2.21163 Alpha virt. eigenvalues -- 2.25607 2.26202 2.30548 2.32216 2.33605 Alpha virt. eigenvalues -- 2.38168 2.41194 2.43228 2.44033 2.48047 Alpha virt. eigenvalues -- 2.49068 2.50582 2.52824 2.53046 2.56153 Alpha virt. eigenvalues -- 2.58303 2.59408 2.60808 2.62319 2.63706 Alpha virt. eigenvalues -- 2.67755 2.68320 2.70327 2.70847 2.73005 Alpha virt. eigenvalues -- 2.74083 2.76549 2.76862 2.77898 2.79542 Alpha virt. eigenvalues -- 2.81584 2.81731 2.83397 2.85192 2.86997 Alpha virt. eigenvalues -- 2.88392 2.89927 2.91655 2.93657 2.94553 Alpha virt. eigenvalues -- 2.95944 2.97595 2.98212 2.99216 2.99403 Alpha virt. eigenvalues -- 3.01360 3.02572 3.03951 3.04679 3.06646 Alpha virt. eigenvalues -- 3.07355 3.08909 3.09745 3.11063 3.11905 Alpha virt. eigenvalues -- 3.13577 3.14265 3.15704 3.17429 3.18670 Alpha virt. eigenvalues -- 3.20112 3.21404 3.22990 3.24214 3.25965 Alpha virt. eigenvalues -- 3.27552 3.29323 3.29656 3.30376 3.31357 Alpha virt. eigenvalues -- 3.32688 3.33597 3.34449 3.34570 3.36750 Alpha virt. eigenvalues -- 3.38129 3.38685 3.39877 3.41564 3.42030 Alpha virt. eigenvalues -- 3.42591 3.43486 3.45440 3.45924 3.49104 Alpha virt. eigenvalues -- 3.49807 3.50955 3.52449 3.52979 3.55571 Alpha virt. eigenvalues -- 3.56118 3.56816 3.58153 3.58918 3.61860 Alpha virt. eigenvalues -- 3.63442 3.64288 3.65606 3.68385 3.68997 Alpha virt. eigenvalues -- 3.70409 3.70731 3.71168 3.72985 3.74288 Alpha virt. eigenvalues -- 3.77059 3.78197 3.81545 3.83401 3.83695 Alpha virt. eigenvalues -- 3.86115 3.87465 3.89044 3.89887 3.90984 Alpha virt. eigenvalues -- 3.92680 3.93486 3.94373 3.96114 3.96382 Alpha virt. eigenvalues -- 3.99426 3.99921 4.01071 4.01845 4.03176 Alpha virt. eigenvalues -- 4.03887 4.05033 4.06609 4.07180 4.07470 Alpha virt. eigenvalues -- 4.08247 4.09405 4.10509 4.11274 4.11505 Alpha virt. eigenvalues -- 4.13438 4.14678 4.15672 4.16093 4.16402 Alpha virt. eigenvalues -- 4.17556 4.18149 4.20961 4.21570 4.21978 Alpha virt. eigenvalues -- 4.22562 4.24574 4.27272 4.27788 4.30269 Alpha virt. eigenvalues -- 4.31342 4.36007 4.37573 4.39823 4.41695 Alpha virt. eigenvalues -- 4.43059 4.44812 4.45781 4.47473 4.50125 Alpha virt. eigenvalues -- 4.51762 4.54222 4.56129 4.58130 4.59968 Alpha virt. eigenvalues -- 4.61095 4.63482 4.63716 4.65730 4.67679 Alpha virt. eigenvalues -- 4.68282 4.71200 4.72203 4.73144 4.74656 Alpha virt. eigenvalues -- 4.75731 4.76138 4.78079 4.80806 4.83091 Alpha virt. eigenvalues -- 4.85579 4.89705 4.98249 5.02701 5.05445 Alpha virt. eigenvalues -- 5.07070 5.08448 5.09179 5.12579 5.14902 Alpha virt. eigenvalues -- 5.17060 5.18657 5.21369 5.21997 5.22695 Alpha virt. eigenvalues -- 5.24424 5.26862 5.27858 5.29097 5.30812 Alpha virt. eigenvalues -- 5.31866 5.32490 5.33785 5.34404 5.36205 Alpha virt. eigenvalues -- 5.37494 5.37633 5.38777 5.40043 5.42689 Alpha virt. eigenvalues -- 5.46499 5.48488 5.53295 5.54573 5.56536 Alpha virt. eigenvalues -- 5.58913 5.61335 5.62920 5.63133 5.64718 Alpha virt. eigenvalues -- 5.66067 5.66722 5.70120 5.70937 5.73996 Alpha virt. eigenvalues -- 5.80089 5.91254 6.05875 6.10621 6.40093 Alpha virt. eigenvalues -- 6.44479 6.48581 6.54312 6.57136 6.61216 Alpha virt. eigenvalues -- 6.66749 6.72554 6.73503 6.75649 6.87590 Alpha virt. eigenvalues -- 6.93189 7.07372 7.36997 7.38882 7.39388 Alpha virt. eigenvalues -- 7.48193 7.68391 22.73906 22.83431 23.56025 Alpha virt. eigenvalues -- 23.58752 23.75264 23.78989 43.77121 44.30087 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.292669 0.232683 0.301290 -0.022269 -0.023870 -0.040866 2 C 0.232683 4.751043 -0.025800 0.000020 0.002494 0.006500 3 C 0.301290 -0.025800 4.799481 0.405294 0.382330 0.427914 4 H -0.022269 0.000020 0.405294 0.509108 -0.009603 -0.018643 5 H -0.023870 0.002494 0.382330 -0.009603 0.500214 -0.012790 6 H -0.040866 0.006500 0.427914 -0.018643 -0.012790 0.524187 7 C 0.285134 -0.027443 -0.039699 -0.007161 -0.005782 0.005112 8 H -0.027037 -0.008447 0.004471 0.000024 -0.000057 -0.000203 9 H -0.031245 0.003700 -0.004592 0.000910 -0.002187 0.000101 10 H -0.030171 0.002653 -0.008861 0.001389 0.001205 0.000049 11 C -0.021975 0.310381 -0.008712 -0.002344 0.001927 -0.002718 12 H 0.002092 -0.031427 -0.007358 -0.000034 0.000138 0.000175 13 H 0.011742 -0.034020 0.000370 0.000090 -0.000050 -0.000009 14 H -0.004959 -0.027666 0.001500 0.000188 -0.000091 0.000039 15 C -0.057181 0.327070 -0.011394 0.000483 -0.000333 -0.005538 16 H -0.003642 -0.042258 -0.000029 -0.000024 0.000279 -0.000267 17 H 0.014952 -0.030969 0.000460 0.000021 -0.000011 0.000180 18 H -0.014003 -0.016026 -0.002372 0.000070 0.000444 -0.001241 19 O -0.004832 0.020252 -0.012747 0.000497 0.008449 -0.000082 20 H 0.000133 -0.002824 0.000212 -0.000046 -0.000718 0.000002 21 H -0.003086 -0.004162 0.001673 -0.000073 -0.000505 -0.000002 22 O -0.088933 0.276195 -0.000410 -0.000094 0.000051 0.000051 23 H 0.012520 -0.032131 -0.000366 0.000020 0.000012 -0.000029 7 8 9 10 11 12 1 C 0.285134 -0.027037 -0.031245 -0.030171 -0.021975 0.002092 2 C -0.027443 -0.008447 0.003700 0.002653 0.310381 -0.031427 3 C -0.039699 0.004471 -0.004592 -0.008861 -0.008712 -0.007358 4 H -0.007161 0.000024 0.000910 0.001389 -0.002344 -0.000034 5 H -0.005782 -0.000057 -0.002187 0.001205 0.001927 0.000138 6 H 0.005112 -0.000203 0.000101 0.000049 -0.002718 0.000175 7 C 4.819418 0.417156 0.384621 0.403909 -0.001137 0.001554 8 H 0.417156 0.511731 -0.013715 -0.018194 -0.002976 0.000314 9 H 0.384621 -0.013715 0.504586 -0.007162 0.001148 -0.000033 10 H 0.403909 -0.018194 -0.007162 0.512930 -0.001746 0.000121 11 C -0.001137 -0.002976 0.001148 -0.001746 4.907493 0.402595 12 H 0.001554 0.000314 -0.000033 0.000121 0.402595 0.525539 13 H -0.000258 -0.000062 -0.000032 0.000087 0.392133 -0.015257 14 H -0.005315 0.001427 0.000092 -0.000391 0.409390 -0.009274 15 C 0.004601 0.000833 0.000484 -0.000131 -0.025427 -0.005671 16 H 0.000589 0.000020 -0.000205 -0.000081 0.006237 -0.000236 17 H -0.000655 -0.000026 0.000011 0.000016 -0.009839 0.000786 18 H -0.000242 -0.000136 -0.000036 -0.000056 -0.004673 -0.001063 19 O -0.006720 -0.001323 0.014963 0.001483 0.000989 -0.000036 20 H 0.000177 -0.000009 0.000767 -0.000016 -0.000066 0.000000 21 H 0.000324 0.000016 -0.000086 -0.000030 0.000071 -0.000020 22 O -0.005938 0.015283 -0.000333 0.001014 -0.033197 0.004882 23 H -0.000573 -0.000852 0.000081 -0.000013 -0.003980 0.000249 13 14 15 16 17 18 1 C 0.011742 -0.004959 -0.057181 -0.003642 0.014952 -0.014003 2 C -0.034020 -0.027666 0.327070 -0.042258 -0.030969 -0.016026 3 C 0.000370 0.001500 -0.011394 -0.000029 0.000460 -0.002372 4 H 0.000090 0.000188 0.000483 -0.000024 0.000021 0.000070 5 H -0.000050 -0.000091 -0.000333 0.000279 -0.000011 0.000444 6 H -0.000009 0.000039 -0.005538 -0.000267 0.000180 -0.001241 7 C -0.000258 -0.005315 0.004601 0.000589 -0.000655 -0.000242 8 H -0.000062 0.001427 0.000833 0.000020 -0.000026 -0.000136 9 H -0.000032 0.000092 0.000484 -0.000205 0.000011 -0.000036 10 H 0.000087 -0.000391 -0.000131 -0.000081 0.000016 -0.000056 11 C 0.392133 0.409390 -0.025427 0.006237 -0.009839 -0.004673 12 H -0.015257 -0.009274 -0.005671 -0.000236 0.000786 -0.001063 13 H 0.540640 -0.017557 -0.010686 0.000049 0.002890 0.000183 14 H -0.017557 0.501839 0.006299 -0.000258 0.000034 -0.000229 15 C -0.010686 0.006299 4.891911 0.407043 0.397204 0.396771 16 H 0.000049 -0.000258 0.407043 0.530837 -0.018197 -0.014852 17 H 0.002890 0.000034 0.397204 -0.018197 0.560909 -0.019565 18 H 0.000183 -0.000229 0.396771 -0.014852 -0.019565 0.576905 19 O -0.000013 -0.000048 -0.026796 0.023611 0.000538 0.000457 20 H 0.000002 0.000000 0.001962 -0.001098 -0.000025 -0.000018 21 H -0.000002 -0.000002 0.002531 -0.001575 -0.000166 0.000031 22 O -0.001147 0.003038 -0.023350 -0.000198 -0.004112 0.005527 23 H 0.002396 -0.000513 -0.006298 -0.000703 0.003705 0.000473 19 20 21 22 23 1 C -0.004832 0.000133 -0.003086 -0.088933 0.012520 2 C 0.020252 -0.002824 -0.004162 0.276195 -0.032131 3 C -0.012747 0.000212 0.001673 -0.000410 -0.000366 4 H 0.000497 -0.000046 -0.000073 -0.000094 0.000020 5 H 0.008449 -0.000718 -0.000505 0.000051 0.000012 6 H -0.000082 0.000002 -0.000002 0.000051 -0.000029 7 C -0.006720 0.000177 0.000324 -0.005938 -0.000573 8 H -0.001323 -0.000009 0.000016 0.015283 -0.000852 9 H 0.014963 0.000767 -0.000086 -0.000333 0.000081 10 H 0.001483 -0.000016 -0.000030 0.001014 -0.000013 11 C 0.000989 -0.000066 0.000071 -0.033197 -0.003980 12 H -0.000036 0.000000 -0.000020 0.004882 0.000249 13 H -0.000013 0.000002 -0.000002 -0.001147 0.002396 14 H -0.000048 0.000000 -0.000002 0.003038 -0.000513 15 C -0.026796 0.001962 0.002531 -0.023350 -0.006298 16 H 0.023611 -0.001098 -0.001575 -0.000198 -0.000703 17 H 0.000538 -0.000025 -0.000166 -0.004112 0.003705 18 H 0.000457 -0.000018 0.000031 0.005527 0.000473 19 O 7.780826 0.308297 0.303938 -0.004485 0.000076 20 H 0.308297 0.488207 -0.011666 0.000237 0.000011 21 H 0.303938 -0.011666 0.469027 0.009067 -0.000350 22 O -0.004485 0.000237 0.009067 7.893129 0.329433 23 H 0.000076 0.000011 -0.000350 0.329433 0.478119 Mulliken charges: 1 1 C 0.220853 2 C 0.350179 3 C -0.202656 4 H 0.142176 5 H 0.158455 6 H 0.118077 7 C -0.221672 8 H 0.121761 9 H 0.148162 10 H 0.141995 11 C -0.313576 12 H 0.131962 13 H 0.128512 14 H 0.142457 15 C -0.264386 16 H 0.114958 17 H 0.101861 18 H 0.093651 19 O -0.407295 20 H 0.216478 21 H 0.235045 22 O -0.375711 23 H 0.218715 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.220853 2 C 0.350179 3 C 0.216053 7 C 0.190245 11 C 0.089355 15 C 0.046084 19 O 0.044227 22 O -0.156996 Electronic spatial extent (au): = 1092.1419 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4159 Y= 1.5455 Z= -0.2640 Tot= 1.6221 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3857 YY= -35.3861 ZZ= -44.3211 XY= -4.3956 XZ= 2.0593 YZ= 2.5541 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9786 YY= 1.9782 ZZ= -6.9568 XY= -4.3956 XZ= 2.0593 YZ= 2.5541 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -37.2349 YYY= 6.0820 ZZZ= 14.3808 XYY= 5.4871 XXY= 4.0172 XXZ= -4.9048 XZZ= 0.5407 YZZ= 5.7451 YYZ= -4.1359 XYZ= -1.2789 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -343.8716 YYYY= -398.0459 ZZZZ= -325.7382 XXXY= 6.4863 XXXZ= 17.3063 YYYX= 9.5751 YYYZ= 25.2202 ZZZX= 3.5976 ZZZY= 9.2609 XXYY= -156.9033 XXZZ= -136.1166 YYZZ= -113.4377 XXYZ= 14.5480 YYXZ= -1.2421 ZZXY= 4.8732 N-N= 4.369472412897D+02 E-N=-1.767245334514D+03 KE= 3.860701242850D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.333 -11.502 120.803 -0.336 3.551 112.404 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15663 LenP2D= 32234. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000067821 0.000035246 0.000009290 2 6 -0.000003494 0.000035029 0.000026063 3 6 -0.000084390 0.000095910 0.000007870 4 1 -0.000319442 0.000099398 -0.000086465 5 1 -0.000026447 -0.000172629 0.000075854 6 1 0.000104152 0.000191603 -0.000067652 7 6 -0.000171683 0.000010077 -0.000003470 8 1 -0.000173498 0.000010834 -0.000008783 9 1 -0.000169655 -0.000043582 0.000024920 10 1 -0.000236872 0.000033399 -0.000019606 11 6 0.000096250 -0.000209571 0.000016229 12 1 0.000112673 -0.000653601 0.000063047 13 1 -0.000166553 -0.000190017 -0.000344922 14 1 0.000074664 -0.000014841 0.000239743 15 6 -0.000100922 0.000088626 0.000062200 16 1 -0.000101522 0.000204027 0.000075599 17 1 -0.000188260 0.000049154 0.000087340 18 1 -0.000065839 0.000097982 0.000043682 19 8 0.000098775 0.000029763 0.000134964 20 1 0.000619591 0.000111838 -0.000199012 21 1 0.000468996 -0.000055073 0.000129275 22 8 0.000114567 -0.000542560 0.000010621 23 1 0.000186729 0.000788989 -0.000276786 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788989 RMS 0.000208905 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 84 Step number 1 out of a maximum of 40 Point Number: 14 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 1.39858 # OF POINTS ALONG THE PATH = 84 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041756 0.704783 -0.040849 2 6 0 0.483416 -0.654945 -0.178455 3 6 0 -0.127501 1.350324 1.269651 4 1 0 0.265891 2.365408 1.237784 5 1 0 -1.203543 1.446632 1.464639 6 1 0 0.310075 0.781173 2.080083 7 6 0 -0.347623 1.497159 -1.234267 8 1 0 -0.086738 0.994241 -2.156902 9 1 0 -1.430053 1.663758 -1.221695 10 1 0 0.108930 2.484805 -1.160221 11 6 0 2.022992 -0.246528 -0.257278 12 1 0 2.362076 0.301245 0.617521 13 1 0 2.551584 -1.198230 -0.299803 14 1 0 2.224277 0.320112 -1.161486 15 6 0 0.257031 -1.625125 0.977466 16 1 0 -0.806803 -1.801857 1.106456 17 1 0 0.751877 -2.564509 0.734159 18 1 0 0.682615 -1.265399 1.909763 19 8 0 -2.542779 -0.411939 -0.000900 20 1 0 -3.393414 0.034745 0.065676 21 1 0 -2.577255 -0.904215 -0.827940 22 8 0 0.065682 -1.202317 -1.406800 23 1 0 0.471019 -2.069320 -1.516599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.464105 0.000000 3 C 1.463381 2.547810 0.000000 4 H 2.118307 3.342990 1.089114 0.000000 5 H 2.041221 3.156298 1.097799 1.747814 0.000000 6 H 2.151272 2.682066 1.082684 1.794776 1.764269 7 C 1.464807 2.537108 2.517860 2.690965 2.831827 8 H 2.136233 2.638019 3.445246 3.678089 3.816735 9 H 2.059466 3.182153 2.828726 3.068807 2.704596 10 H 2.108121 3.310911 2.692066 2.406100 3.112921 11 C 2.283641 1.594776 3.083190 3.484942 4.030175 12 H 2.524818 2.253273 2.779179 3.006574 3.839683 13 H 3.227062 2.141775 4.016940 4.504229 4.920318 14 H 2.557089 2.224339 3.535904 3.711469 4.462682 15 C 2.560217 1.525992 3.014388 3.999025 3.436031 16 H 2.860918 2.151992 3.228673 4.305116 3.292169 17 H 3.452356 2.133394 4.047959 4.979348 4.521783 18 H 2.865523 2.184717 2.812123 3.715908 3.333293 19 O 2.739303 3.041124 3.248606 4.139641 2.719493 20 H 3.419636 3.945261 3.721087 4.494034 2.957373 21 H 3.104375 3.138738 3.934988 4.800118 3.559421 22 O 2.348276 1.408172 3.703604 4.445512 4.107679 23 H 3.183775 1.947110 4.451447 5.224511 4.904473 6 7 8 9 10 6 H 0.000000 7 C 3.454000 0.000000 8 H 4.260857 1.082701 0.000000 9 H 3.835198 1.095249 1.768434 0.000000 10 H 3.666386 1.090581 1.803730 1.745385 0.000000 11 C 3.074656 3.100768 3.098232 4.062365 3.455302 12 H 2.565176 3.493107 3.764885 4.429380 3.606240 13 H 3.821813 4.067400 3.900832 4.989418 4.502402 14 H 3.792692 2.829382 2.605014 3.893988 3.026646 15 C 2.647423 3.873761 4.099210 4.301083 4.634993 16 H 2.977820 4.071036 4.357312 4.221281 4.934760 17 H 3.633220 4.645508 4.661139 5.144359 5.431171 18 H 2.087163 4.310225 4.715469 4.780100 4.880363 19 O 3.727302 3.159836 3.557784 2.652738 4.094717 20 H 4.281450 3.620131 4.098120 2.857585 4.446575 21 H 4.431005 3.301963 3.401904 2.840000 4.337217 22 O 4.018994 2.736377 2.326103 3.238190 3.695611 23 H 4.592095 3.670103 3.179070 4.199633 4.582375 11 12 13 14 15 11 C 0.000000 12 H 1.086419 0.000000 13 H 1.089475 1.768000 0.000000 14 H 1.085904 1.784435 1.776229 0.000000 15 C 2.558073 2.876052 2.660568 3.497015 0.000000 16 H 3.505219 3.834566 3.690622 4.339788 1.086102 17 H 2.823423 3.289208 2.484902 3.752662 1.089272 18 H 2.744226 2.635309 2.894778 3.784592 1.086141 19 O 4.575954 4.994866 5.163345 4.960613 3.204366 20 H 5.433310 5.788024 6.082499 5.757240 4.112454 21 H 4.681932 5.285782 5.164336 4.966381 3.436915 22 O 2.462924 3.410572 2.721243 2.652829 2.429013 23 H 2.705010 3.708118 2.562838 2.984863 2.542333 16 17 18 19 20 16 H 0.000000 17 H 1.774747 0.000000 18 H 1.775235 1.753434 0.000000 19 O 2.484295 4.003577 3.844762 0.000000 20 H 3.338695 4.938262 4.658867 0.963088 0.000000 21 H 2.771669 4.034830 4.272263 0.963078 1.531766 22 O 2.727111 2.628714 3.374045 3.066810 3.957759 23 H 2.929980 2.321638 3.525765 3.758621 4.675952 21 22 23 21 H 0.000000 22 O 2.721960 0.000000 23 H 3.335221 0.963352 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9815541 1.6434223 1.4380882 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.2352056505 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 437.2004115920 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15666 LenP2D= 32246. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.37D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000417 -0.000338 0.001223 Rot= 1.000000 0.000260 -0.000307 -0.000020 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7022700. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1511. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1526 1461. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1511. Iteration 1 A^-1*A deviation from orthogonality is 1.73D-15 for 1035 434. Error on total polarization charges = 0.00874 SCF Done: E(RB3LYP) = -388.117163139 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21385560D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15666 LenP2D= 32246. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.62D-01 1.66D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.72D-02 1.99D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.99D-04 3.03D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.67D-07 9.59D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.10D-09 2.72D-06. 50 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.32D-12 1.20D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.70D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 387 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16808 -19.14957 -10.32180 -10.29296 -10.21516 Alpha occ. eigenvalues -- -10.21297 -10.20980 -10.19093 -1.07767 -1.03407 Alpha occ. eigenvalues -- -0.89755 -0.80364 -0.75913 -0.72964 -0.68371 Alpha occ. eigenvalues -- -0.58617 -0.55476 -0.53613 -0.52894 -0.50693 Alpha occ. eigenvalues -- -0.48007 -0.45928 -0.45677 -0.43978 -0.43349 Alpha occ. eigenvalues -- -0.42727 -0.42399 -0.41495 -0.40147 -0.39638 Alpha occ. eigenvalues -- -0.37087 -0.34015 -0.32246 Alpha virt. eigenvalues -- -0.14107 -0.00013 0.02869 0.04388 0.05896 Alpha virt. eigenvalues -- 0.06572 0.07134 0.07902 0.08519 0.09535 Alpha virt. eigenvalues -- 0.10914 0.11055 0.11572 0.12470 0.12707 Alpha virt. eigenvalues -- 0.13129 0.14035 0.14365 0.15600 0.16604 Alpha virt. eigenvalues -- 0.18314 0.19163 0.19884 0.20964 0.22818 Alpha virt. eigenvalues -- 0.23717 0.24181 0.27427 0.28330 0.29230 Alpha virt. eigenvalues -- 0.30299 0.31324 0.32181 0.33286 0.34835 Alpha virt. eigenvalues -- 0.36062 0.37648 0.38113 0.38847 0.39755 Alpha virt. eigenvalues -- 0.39880 0.40880 0.41444 0.41951 0.42777 Alpha virt. eigenvalues -- 0.43480 0.43799 0.44159 0.45277 0.45464 Alpha virt. eigenvalues -- 0.46172 0.47329 0.48135 0.48419 0.48940 Alpha virt. eigenvalues -- 0.49797 0.50393 0.51891 0.53340 0.54267 Alpha virt. eigenvalues -- 0.56209 0.57342 0.58920 0.60245 0.61127 Alpha virt. eigenvalues -- 0.61928 0.64814 0.66917 0.69722 0.70124 Alpha virt. eigenvalues -- 0.70732 0.72879 0.76068 0.77370 0.78056 Alpha virt. eigenvalues -- 0.78408 0.79445 0.81529 0.83998 0.85128 Alpha virt. eigenvalues -- 0.86446 0.87318 0.89279 0.90411 0.91120 Alpha virt. eigenvalues -- 0.92536 0.94493 0.95856 0.96001 0.97731 Alpha virt. eigenvalues -- 0.97831 0.99058 1.00425 1.01160 1.02215 Alpha virt. eigenvalues -- 1.04181 1.04952 1.06708 1.06932 1.08226 Alpha virt. eigenvalues -- 1.10276 1.11025 1.11470 1.13485 1.14899 Alpha virt. eigenvalues -- 1.16427 1.17013 1.19264 1.19994 1.20569 Alpha virt. eigenvalues -- 1.22296 1.24774 1.25410 1.26708 1.27263 Alpha virt. eigenvalues -- 1.27484 1.30969 1.31856 1.33444 1.34418 Alpha virt. eigenvalues -- 1.35315 1.36182 1.39978 1.40287 1.41313 Alpha virt. eigenvalues -- 1.42282 1.42332 1.43842 1.44585 1.45695 Alpha virt. eigenvalues -- 1.46122 1.47024 1.48735 1.49387 1.51052 Alpha virt. eigenvalues -- 1.51493 1.52677 1.53585 1.54776 1.55271 Alpha virt. eigenvalues -- 1.58103 1.58636 1.59341 1.61532 1.63925 Alpha virt. eigenvalues -- 1.66681 1.71022 1.72807 1.75607 1.76357 Alpha virt. eigenvalues -- 1.79663 1.80891 1.83568 1.85599 1.87588 Alpha virt. eigenvalues -- 1.90159 1.91891 1.96391 1.97674 1.97804 Alpha virt. eigenvalues -- 1.98395 2.01127 2.03300 2.05288 2.05968 Alpha virt. eigenvalues -- 2.10312 2.11454 2.15558 2.17278 2.21209 Alpha virt. eigenvalues -- 2.25755 2.26549 2.30436 2.32113 2.33589 Alpha virt. eigenvalues -- 2.38242 2.41244 2.43217 2.43971 2.48006 Alpha virt. eigenvalues -- 2.49043 2.50681 2.52769 2.53183 2.56147 Alpha virt. eigenvalues -- 2.58377 2.59441 2.60931 2.62564 2.63847 Alpha virt. eigenvalues -- 2.67888 2.68430 2.70428 2.70855 2.72934 Alpha virt. eigenvalues -- 2.74331 2.76506 2.76851 2.77901 2.79811 Alpha virt. eigenvalues -- 2.81525 2.81698 2.83512 2.85299 2.86952 Alpha virt. eigenvalues -- 2.88344 2.89961 2.91602 2.93430 2.94575 Alpha virt. eigenvalues -- 2.96030 2.97551 2.98234 2.99217 2.99403 Alpha virt. eigenvalues -- 3.01402 3.02548 3.04007 3.04758 3.06579 Alpha virt. eigenvalues -- 3.07365 3.08847 3.09659 3.11176 3.11891 Alpha virt. eigenvalues -- 3.13695 3.14216 3.16025 3.17383 3.18752 Alpha virt. eigenvalues -- 3.20179 3.21531 3.23023 3.23918 3.26096 Alpha virt. eigenvalues -- 3.27520 3.29397 3.29606 3.30406 3.31268 Alpha virt. eigenvalues -- 3.32713 3.33661 3.34430 3.34656 3.36917 Alpha virt. eigenvalues -- 3.38128 3.38751 3.39867 3.41606 3.42025 Alpha virt. eigenvalues -- 3.42583 3.43563 3.45251 3.45633 3.49058 Alpha virt. eigenvalues -- 3.49920 3.51019 3.52414 3.52939 3.55650 Alpha virt. eigenvalues -- 3.56169 3.56862 3.58360 3.58935 3.61669 Alpha virt. eigenvalues -- 3.63304 3.64346 3.65605 3.68470 3.69152 Alpha virt. eigenvalues -- 3.70482 3.70832 3.71252 3.72937 3.74616 Alpha virt. eigenvalues -- 3.77128 3.78342 3.81546 3.83478 3.83856 Alpha virt. eigenvalues -- 3.86110 3.87469 3.89008 3.89894 3.90926 Alpha virt. eigenvalues -- 3.92512 3.93557 3.94400 3.96284 3.96291 Alpha virt. eigenvalues -- 3.99426 4.00025 4.01254 4.01958 4.03267 Alpha virt. eigenvalues -- 4.03807 4.05024 4.06835 4.07192 4.07380 Alpha virt. eigenvalues -- 4.08280 4.09435 4.10530 4.11381 4.11434 Alpha virt. eigenvalues -- 4.13555 4.14623 4.15637 4.16061 4.16374 Alpha virt. eigenvalues -- 4.17690 4.18245 4.21019 4.21487 4.22096 Alpha virt. eigenvalues -- 4.22590 4.24672 4.27333 4.27797 4.30320 Alpha virt. eigenvalues -- 4.31294 4.36029 4.37639 4.40014 4.41856 Alpha virt. eigenvalues -- 4.42844 4.44822 4.46127 4.47350 4.50344 Alpha virt. eigenvalues -- 4.51839 4.54395 4.56285 4.58230 4.59996 Alpha virt. eigenvalues -- 4.61195 4.63495 4.63659 4.65730 4.67622 Alpha virt. eigenvalues -- 4.68540 4.71208 4.72297 4.73193 4.74723 Alpha virt. eigenvalues -- 4.75709 4.76197 4.77915 4.80613 4.83133 Alpha virt. eigenvalues -- 4.85574 4.89787 4.98096 5.02753 5.05507 Alpha virt. eigenvalues -- 5.07272 5.08542 5.09129 5.12672 5.14788 Alpha virt. eigenvalues -- 5.17045 5.18572 5.21394 5.22004 5.22709 Alpha virt. eigenvalues -- 5.24458 5.26656 5.27948 5.29047 5.30957 Alpha virt. eigenvalues -- 5.31953 5.32487 5.33871 5.34516 5.36228 Alpha virt. eigenvalues -- 5.37434 5.37622 5.38688 5.40132 5.42852 Alpha virt. eigenvalues -- 5.46468 5.48725 5.53354 5.54543 5.56522 Alpha virt. eigenvalues -- 5.58924 5.61532 5.62789 5.63172 5.64617 Alpha virt. eigenvalues -- 5.66076 5.66727 5.69947 5.70945 5.74113 Alpha virt. eigenvalues -- 5.79947 5.91399 6.05801 6.10551 6.40147 Alpha virt. eigenvalues -- 6.44638 6.48541 6.54441 6.57183 6.61280 Alpha virt. eigenvalues -- 6.66750 6.72630 6.73489 6.75725 6.87692 Alpha virt. eigenvalues -- 6.93274 7.07374 7.37030 7.38774 7.39393 Alpha virt. eigenvalues -- 7.48063 7.68707 22.73768 22.83218 23.55962 Alpha virt. eigenvalues -- 23.58688 23.75457 23.78723 43.77365 44.30155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.288643 0.234275 0.302278 -0.022592 -0.023359 -0.040800 2 C 0.234275 4.752043 -0.026053 0.000294 0.002225 0.006485 3 C 0.302278 -0.026053 4.798474 0.405436 0.382088 0.427777 4 H -0.022592 0.000294 0.405436 0.509102 -0.009589 -0.018629 5 H -0.023359 0.002225 0.382088 -0.009589 0.499998 -0.012711 6 H -0.040800 0.006485 0.427777 -0.018629 -0.012711 0.524117 7 C 0.285461 -0.027607 -0.039753 -0.007148 -0.005812 0.005119 8 H -0.027451 -0.008402 0.004473 0.000024 -0.000058 -0.000203 9 H -0.030733 0.003493 -0.004483 0.000913 -0.002240 0.000102 10 H -0.030415 0.002810 -0.008923 0.001372 0.001209 0.000046 11 C -0.022060 0.311069 -0.008696 -0.002216 0.001886 -0.002712 12 H 0.001133 -0.030598 -0.007134 -0.000015 0.000125 0.000188 13 H 0.011869 -0.034010 0.000370 0.000087 -0.000049 -0.000012 14 H -0.004804 -0.028232 0.001484 0.000177 -0.000089 0.000043 15 C -0.056992 0.326958 -0.011286 0.000469 -0.000375 -0.005557 16 H -0.003590 -0.042136 -0.000156 -0.000024 0.000284 -0.000251 17 H 0.014871 -0.030765 0.000463 0.000020 -0.000009 0.000176 18 H -0.013823 -0.016285 -0.002379 0.000075 0.000451 -0.001275 19 O -0.004345 0.020693 -0.013267 0.000510 0.008461 -0.000055 20 H 0.000152 -0.002974 0.000263 -0.000048 -0.000735 0.000001 21 H -0.003149 -0.004345 0.001753 -0.000075 -0.000513 -0.000004 22 O -0.088582 0.274067 -0.000407 -0.000092 0.000047 0.000053 23 H 0.012375 -0.031769 -0.000374 0.000021 0.000011 -0.000029 7 8 9 10 11 12 1 C 0.285461 -0.027451 -0.030733 -0.030415 -0.022060 0.001133 2 C -0.027607 -0.008402 0.003493 0.002810 0.311069 -0.030598 3 C -0.039753 0.004473 -0.004483 -0.008923 -0.008696 -0.007134 4 H -0.007148 0.000024 0.000913 0.001372 -0.002216 -0.000015 5 H -0.005812 -0.000058 -0.002240 0.001209 0.001886 0.000125 6 H 0.005119 -0.000203 0.000102 0.000046 -0.002712 0.000188 7 C 4.819007 0.417286 0.384492 0.403898 -0.001241 0.001656 8 H 0.417286 0.511371 -0.013670 -0.018171 -0.002792 0.000302 9 H 0.384492 -0.013670 0.504496 -0.007156 0.001119 -0.000034 10 H 0.403898 -0.018171 -0.007156 0.512826 -0.001662 0.000123 11 C -0.001241 -0.002792 0.001119 -0.001662 4.905260 0.402891 12 H 0.001656 0.000302 -0.000034 0.000123 0.402891 0.526289 13 H -0.000277 -0.000068 -0.000031 0.000083 0.392432 -0.015399 14 H -0.005314 0.001425 0.000093 -0.000398 0.409684 -0.009389 15 C 0.004529 0.000840 0.000480 -0.000124 -0.025861 -0.005646 16 H 0.000605 0.000020 -0.000200 -0.000082 0.006236 -0.000228 17 H -0.000645 -0.000028 0.000011 0.000016 -0.009776 0.000762 18 H -0.000264 -0.000138 -0.000035 -0.000056 -0.004928 -0.001089 19 O -0.006729 -0.001335 0.014641 0.001521 0.001020 -0.000036 20 H 0.000196 -0.000010 0.000794 -0.000016 -0.000069 0.000000 21 H 0.000334 0.000010 -0.000068 -0.000030 0.000070 -0.000021 22 O -0.006272 0.015485 -0.000328 0.001027 -0.033022 0.004895 23 H -0.000543 -0.000864 0.000081 -0.000012 -0.004339 0.000267 13 14 15 16 17 18 1 C 0.011869 -0.004804 -0.056992 -0.003590 0.014871 -0.013823 2 C -0.034010 -0.028232 0.326958 -0.042136 -0.030765 -0.016285 3 C 0.000370 0.001484 -0.011286 -0.000156 0.000463 -0.002379 4 H 0.000087 0.000177 0.000469 -0.000024 0.000020 0.000075 5 H -0.000049 -0.000089 -0.000375 0.000284 -0.000009 0.000451 6 H -0.000012 0.000043 -0.005557 -0.000251 0.000176 -0.001275 7 C -0.000277 -0.005314 0.004529 0.000605 -0.000645 -0.000264 8 H -0.000068 0.001425 0.000840 0.000020 -0.000028 -0.000138 9 H -0.000031 0.000093 0.000480 -0.000200 0.000011 -0.000035 10 H 0.000083 -0.000398 -0.000124 -0.000082 0.000016 -0.000056 11 C 0.392432 0.409684 -0.025861 0.006236 -0.009776 -0.004928 12 H -0.015399 -0.009389 -0.005646 -0.000228 0.000762 -0.001089 13 H 0.541475 -0.017639 -0.010862 0.000044 0.002894 0.000246 14 H -0.017639 0.502316 0.006351 -0.000258 0.000027 -0.000231 15 C -0.010862 0.006351 4.892215 0.407069 0.396996 0.396878 16 H 0.000044 -0.000258 0.407069 0.530858 -0.018061 -0.014937 17 H 0.002894 0.000027 0.396996 -0.018061 0.560554 -0.019431 18 H 0.000246 -0.000231 0.396878 -0.014937 -0.019431 0.577419 19 O -0.000013 -0.000048 -0.027499 0.023770 0.000555 0.000469 20 H 0.000002 0.000000 0.002036 -0.001111 -0.000026 -0.000019 21 H -0.000002 -0.000002 0.002621 -0.001623 -0.000170 0.000032 22 O -0.001264 0.002994 -0.022717 -0.000225 -0.003995 0.005547 23 H 0.002524 -0.000510 -0.006007 -0.000709 0.003597 0.000449 19 20 21 22 23 1 C -0.004345 0.000152 -0.003149 -0.088582 0.012375 2 C 0.020693 -0.002974 -0.004345 0.274067 -0.031769 3 C -0.013267 0.000263 0.001753 -0.000407 -0.000374 4 H 0.000510 -0.000048 -0.000075 -0.000092 0.000021 5 H 0.008461 -0.000735 -0.000513 0.000047 0.000011 6 H -0.000055 0.000001 -0.000004 0.000053 -0.000029 7 C -0.006729 0.000196 0.000334 -0.006272 -0.000543 8 H -0.001335 -0.000010 0.000010 0.015485 -0.000864 9 H 0.014641 0.000794 -0.000068 -0.000328 0.000081 10 H 0.001521 -0.000016 -0.000030 0.001027 -0.000012 11 C 0.001020 -0.000069 0.000070 -0.033022 -0.004339 12 H -0.000036 0.000000 -0.000021 0.004895 0.000267 13 H -0.000013 0.000002 -0.000002 -0.001264 0.002524 14 H -0.000048 0.000000 -0.000002 0.002994 -0.000510 15 C -0.027499 0.002036 0.002621 -0.022717 -0.006007 16 H 0.023770 -0.001111 -0.001623 -0.000225 -0.000709 17 H 0.000555 -0.000026 -0.000170 -0.003995 0.003597 18 H 0.000469 -0.000019 0.000032 0.005547 0.000449 19 O 7.781701 0.307994 0.303470 -0.004784 0.000093 20 H 0.307994 0.488042 -0.011529 0.000246 0.000011 21 H 0.303470 -0.011529 0.468939 0.009388 -0.000367 22 O -0.004784 0.000246 0.009388 7.895245 0.329302 23 H 0.000093 0.000011 -0.000367 0.329302 0.478153 Mulliken charges: 1 1 C 0.221637 2 C 0.348762 3 C -0.201948 4 H 0.141928 5 H 0.158753 6 H 0.118132 7 C -0.220978 8 H 0.121951 9 H 0.148262 10 H 0.142115 11 C -0.312293 12 H 0.130958 13 H 0.127599 14 H 0.142319 15 C -0.264517 16 H 0.114706 17 H 0.101965 18 H 0.093324 19 O -0.406787 20 H 0.216801 21 H 0.235279 22 O -0.376608 23 H 0.218640 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221637 2 C 0.348762 3 C 0.216864 7 C 0.191350 11 C 0.088582 15 C 0.045478 19 O 0.045293 22 O -0.157968 APT charges: 1 1 C 0.251724 2 C 0.132288 3 C -0.976049 4 H 0.502526 5 H 0.388950 6 H 0.327672 7 C -1.027396 8 H 0.347844 9 H 0.390970 10 H 0.493104 11 C -1.056210 12 H 0.330470 13 H 0.459266 14 H 0.378668 15 C -0.989327 16 H 0.274119 17 H 0.458134 18 H 0.321086 19 O -1.094296 20 H 0.723216 21 H 0.410409 22 O -0.699989 23 H 0.652820 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.251724 2 C 0.132288 3 C 0.243099 7 C 0.204522 11 C 0.112195 15 C 0.064012 19 O 0.039329 22 O -0.047169 Electronic spatial extent (au): = 1090.0633 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4115 Y= 1.5977 Z= -0.3032 Tot= 1.6775 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5123 YY= -35.4671 ZZ= -44.2809 XY= -4.5573 XZ= 2.0452 YZ= 2.5835 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9078 YY= 1.9530 ZZ= -6.8608 XY= -4.5573 XZ= 2.0452 YZ= 2.5835 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -36.4585 YYY= 6.5127 ZZZ= 14.1416 XYY= 5.5408 XXY= 4.2684 XXZ= -5.1162 XZZ= 0.7142 YZZ= 5.7127 YYZ= -4.2057 XYZ= -1.1162 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.7992 YYYY= -398.5404 ZZZZ= -325.6065 XXXY= 5.9451 XXXZ= 17.7753 YYYX= 9.8057 YYYZ= 25.0660 ZZZX= 3.5419 ZZZY= 9.6073 XXYY= -156.5397 XXZZ= -135.8468 YYZZ= -113.3680 XXYZ= 14.5288 YYXZ= -1.5038 ZZXY= 4.7209 N-N= 4.372004115920D+02 E-N=-1.767745904034D+03 KE= 3.860702511237D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.318 -11.409 120.769 -0.334 3.518 112.500 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15666 LenP2D= 32246. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000066746 0.000020231 0.000009501 2 6 -0.000012089 0.000023844 0.000023055 3 6 -0.000066508 0.000094941 0.000024275 4 1 -0.000292793 0.000064994 -0.000081980 5 1 0.000024777 -0.000178863 0.000093423 6 1 0.000122059 0.000191140 -0.000086922 7 6 -0.000134976 -0.000000734 -0.000007598 8 1 -0.000141274 -0.000003353 -0.000008210 9 1 -0.000136347 -0.000019612 0.000007736 10 1 -0.000172291 0.000018413 -0.000024118 11 6 0.000090309 -0.000149405 0.000017029 12 1 0.000064187 -0.000562515 0.000037791 13 1 -0.000166579 -0.000114754 -0.000304553 14 1 0.000039808 0.000012822 0.000251262 15 6 -0.000088322 0.000068381 0.000053281 16 1 -0.000083906 0.000159542 0.000072063 17 1 -0.000159125 0.000034843 0.000067694 18 1 -0.000055852 0.000073991 0.000035553 19 8 -0.000065533 0.000068890 0.000110965 20 1 0.000667222 0.000041951 -0.000237194 21 1 0.000435020 -0.000052470 0.000141591 22 8 0.000050814 -0.000402238 0.000021317 23 1 0.000148144 0.000609961 -0.000215962 ------------------------------------------------------------------- Cartesian Forces: Max 0.000667222 RMS 0.000182277 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 85 Step number 1 out of a maximum of 40 Point Number: 15 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 1.49837 # OF POINTS ALONG THE PATH = 85 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.044790 0.705781 -0.040926 2 6 0 0.482652 -0.654193 -0.177581 3 6 0 -0.129194 1.352406 1.268951 4 1 0 0.254548 2.370913 1.233927 5 1 0 -1.205071 1.438771 1.469555 6 1 0 0.317086 0.787995 2.077932 7 6 0 -0.353007 1.496973 -1.234555 8 1 0 -0.092643 0.993696 -2.157132 9 1 0 -1.435412 1.663391 -1.221420 10 1 0 0.102520 2.485173 -1.161309 11 6 0 2.022226 -0.253505 -0.257236 12 1 0 2.365547 0.281173 0.623799 13 1 0 2.546578 -1.206894 -0.313058 14 1 0 2.225575 0.323362 -1.154494 15 6 0 0.253587 -1.622447 0.979931 16 1 0 -0.810591 -1.795758 1.109774 17 1 0 0.745489 -2.563413 0.737208 18 1 0 0.680589 -1.262500 1.911527 19 8 0 -2.532853 -0.414871 0.004102 20 1 0 -3.378306 0.043205 0.055348 21 1 0 -2.558722 -0.907523 -0.823097 22 8 0 0.061119 -1.202196 -1.404977 23 1 0 0.483074 -2.059541 -1.526266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465059 0.000000 3 C 1.463225 2.548185 0.000000 4 H 2.118377 3.345990 1.088964 0.000000 5 H 2.040853 3.153088 1.097821 1.747826 0.000000 6 H 2.151110 2.682286 1.082671 1.794961 1.763688 7 C 1.464832 2.538314 2.517645 2.688178 2.835774 8 H 2.136238 2.639153 3.445004 3.676486 3.819483 9 H 2.060197 3.184300 2.829287 3.063540 2.710140 10 H 2.107889 3.311773 2.691286 2.402774 3.118685 11 C 2.289012 1.592854 3.088172 3.497974 4.032500 12 H 2.536115 2.249981 2.790608 3.032423 3.847681 13 H 3.232270 2.140940 4.026478 4.521866 4.924645 14 H 2.557505 2.224355 3.532273 3.712407 4.460841 15 C 2.559653 1.526375 3.013271 4.001430 3.426146 16 H 2.858016 2.152424 3.224992 4.302450 3.278298 17 H 3.452198 2.133318 4.047402 4.983506 4.512039 18 H 2.865724 2.184854 2.811829 3.720530 3.323840 19 O 2.729166 3.030438 3.240476 4.128277 2.710452 20 H 3.400089 3.930346 3.707232 4.472684 2.944578 21 H 3.087782 3.119427 3.922569 4.784765 3.548764 22 O 2.347813 1.408723 3.702985 4.446160 4.103764 23 H 3.183061 1.947808 4.453031 5.224922 4.905402 6 7 8 9 10 6 H 0.000000 7 C 3.453151 0.000000 8 H 4.259808 1.082693 0.000000 9 H 3.837094 1.095202 1.768354 0.000000 10 H 3.663214 1.090601 1.803956 1.744756 0.000000 11 C 3.073310 3.108224 3.104478 4.069324 3.464531 12 H 2.562726 3.510298 3.779414 4.445520 3.628432 13 H 3.829759 4.070338 3.899833 4.991984 4.508250 14 H 3.782432 2.834230 2.613191 3.899100 3.029990 15 C 2.649504 3.873330 4.099420 4.300627 4.634682 16 H 2.980732 4.067842 4.355361 4.217888 4.931324 17 H 3.634970 4.645566 4.661835 5.143776 5.431943 18 H 2.089104 4.310550 4.716173 4.780549 4.880731 19 O 3.724220 3.152959 3.551003 2.650558 4.088231 20 H 4.278024 3.595793 4.073583 2.833722 4.422625 21 H 4.422785 3.288780 3.387599 2.833741 4.325157 22 O 4.019582 2.736066 2.326224 3.238037 3.695643 23 H 4.596331 3.665094 3.170441 4.199255 4.575199 11 12 13 14 15 11 C 0.000000 12 H 1.086266 0.000000 13 H 1.089501 1.767715 0.000000 14 H 1.085908 1.784292 1.775596 0.000000 15 C 2.555908 2.865480 2.665016 3.497238 0.000000 16 H 3.503157 3.825920 3.693480 4.340032 1.085988 17 H 2.820400 3.275534 2.487393 3.755351 1.089174 18 H 2.742553 2.623024 2.904098 3.781854 1.086169 19 O 4.565423 4.986264 5.150584 4.952774 3.189786 20 H 5.417702 5.776818 6.066525 5.739834 4.101207 21 H 4.661869 5.268296 5.139441 4.951202 3.416301 22 O 2.462370 3.409796 2.714741 2.659876 2.429288 23 H 2.690946 3.693972 2.541049 2.975357 2.554357 16 17 18 19 20 16 H 0.000000 17 H 1.774679 0.000000 18 H 1.775046 1.753743 0.000000 19 O 2.468916 3.987632 3.831834 0.000000 20 H 3.329679 4.925960 4.650257 0.962938 0.000000 21 H 2.753346 4.011775 4.254094 0.963137 1.532079 22 O 2.726933 2.628733 3.374401 3.055172 3.938682 23 H 2.948195 2.333681 3.534502 3.760689 4.672612 21 22 23 21 H 0.000000 22 O 2.699812 0.000000 23 H 3.327779 0.963223 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9831656 1.6475691 1.4423840 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.4895378770 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 437.4546966528 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15666 LenP2D= 32254. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.36D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000936 -0.000524 0.001455 Rot= 1.000000 0.000297 -0.000336 -0.000010 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 4.33D-15 for 415. Iteration 1 A*A^-1 deviation from orthogonality is 1.69D-15 for 1498 733. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 1510. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 873 415. Error on total polarization charges = 0.00875 SCF Done: E(RB3LYP) = -388.117281100 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21159376D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16796 -19.14999 -10.32203 -10.29270 -10.21518 Alpha occ. eigenvalues -- -10.21266 -10.20984 -10.19058 -1.07745 -1.03454 Alpha occ. eigenvalues -- -0.89733 -0.80372 -0.75910 -0.72940 -0.68366 Alpha occ. eigenvalues -- -0.58600 -0.55535 -0.53617 -0.52880 -0.50697 Alpha occ. eigenvalues -- -0.48015 -0.45921 -0.45640 -0.43992 -0.43358 Alpha occ. eigenvalues -- -0.42731 -0.42388 -0.41504 -0.40124 -0.39624 Alpha occ. eigenvalues -- -0.37071 -0.34055 -0.32257 Alpha virt. eigenvalues -- -0.14141 -0.00014 0.02871 0.04408 0.05884 Alpha virt. eigenvalues -- 0.06563 0.07148 0.07926 0.08517 0.09549 Alpha virt. eigenvalues -- 0.10963 0.11095 0.11541 0.12470 0.12748 Alpha virt. eigenvalues -- 0.13191 0.14054 0.14394 0.15568 0.16550 Alpha virt. eigenvalues -- 0.18310 0.19192 0.19897 0.20948 0.22744 Alpha virt. eigenvalues -- 0.23757 0.24212 0.27458 0.28317 0.29252 Alpha virt. eigenvalues -- 0.30282 0.31362 0.32197 0.33291 0.34848 Alpha virt. eigenvalues -- 0.36072 0.37595 0.38132 0.38816 0.39783 Alpha virt. eigenvalues -- 0.39852 0.40893 0.41489 0.41935 0.42772 Alpha virt. eigenvalues -- 0.43419 0.43856 0.44154 0.45279 0.45474 Alpha virt. eigenvalues -- 0.46172 0.47376 0.48183 0.48423 0.48898 Alpha virt. eigenvalues -- 0.49856 0.50414 0.51904 0.53304 0.54310 Alpha virt. eigenvalues -- 0.56203 0.57105 0.58973 0.60372 0.61228 Alpha virt. eigenvalues -- 0.61926 0.64944 0.67072 0.69756 0.70028 Alpha virt. eigenvalues -- 0.70765 0.73014 0.76123 0.77420 0.78156 Alpha virt. eigenvalues -- 0.78263 0.79499 0.81430 0.84158 0.85001 Alpha virt. eigenvalues -- 0.86616 0.87382 0.89291 0.90413 0.91120 Alpha virt. eigenvalues -- 0.92572 0.94486 0.95887 0.96084 0.97614 Alpha virt. eigenvalues -- 0.97849 0.99051 1.00528 1.01231 1.02190 Alpha virt. eigenvalues -- 1.04116 1.05067 1.06705 1.06911 1.08327 Alpha virt. eigenvalues -- 1.10185 1.11042 1.11591 1.13405 1.14992 Alpha virt. eigenvalues -- 1.16469 1.16989 1.19318 1.19985 1.20619 Alpha virt. eigenvalues -- 1.22401 1.24845 1.25440 1.26684 1.27222 Alpha virt. eigenvalues -- 1.27594 1.30970 1.31904 1.33505 1.34502 Alpha virt. eigenvalues -- 1.35207 1.36266 1.39935 1.40261 1.41252 Alpha virt. eigenvalues -- 1.42266 1.42398 1.43872 1.44531 1.45682 Alpha virt. eigenvalues -- 1.46125 1.47153 1.48802 1.49531 1.51041 Alpha virt. eigenvalues -- 1.51519 1.52862 1.53492 1.54805 1.55258 Alpha virt. eigenvalues -- 1.57912 1.58662 1.59381 1.61797 1.63954 Alpha virt. eigenvalues -- 1.66892 1.70908 1.72754 1.75554 1.76297 Alpha virt. eigenvalues -- 1.79640 1.81174 1.83657 1.85693 1.87741 Alpha virt. eigenvalues -- 1.90253 1.91897 1.96382 1.97636 1.97836 Alpha virt. eigenvalues -- 1.98549 2.01191 2.03363 2.05401 2.06083 Alpha virt. eigenvalues -- 2.10347 2.11475 2.15589 2.17061 2.21230 Alpha virt. eigenvalues -- 2.25828 2.26977 2.30312 2.32016 2.33557 Alpha virt. eigenvalues -- 2.38308 2.41313 2.43213 2.43931 2.47950 Alpha virt. eigenvalues -- 2.48961 2.50790 2.52709 2.53336 2.56138 Alpha virt. eigenvalues -- 2.58461 2.59506 2.61034 2.62762 2.64027 Alpha virt. eigenvalues -- 2.68001 2.68559 2.70536 2.70843 2.72895 Alpha virt. eigenvalues -- 2.74561 2.76434 2.76845 2.77903 2.80050 Alpha virt. eigenvalues -- 2.81327 2.81796 2.83640 2.85411 2.86875 Alpha virt. eigenvalues -- 2.88329 2.89998 2.91563 2.93205 2.94599 Alpha virt. eigenvalues -- 2.96097 2.97522 2.98217 2.99218 2.99467 Alpha virt. eigenvalues -- 3.01466 3.02508 3.04055 3.04842 3.06525 Alpha virt. eigenvalues -- 3.07379 3.08805 3.09566 3.11204 3.11937 Alpha virt. eigenvalues -- 3.13773 3.14206 3.16371 3.17346 3.18794 Alpha virt. eigenvalues -- 3.20231 3.21668 3.23026 3.23628 3.26211 Alpha virt. eigenvalues -- 3.27511 3.29482 3.29586 3.30461 3.31181 Alpha virt. eigenvalues -- 3.32730 3.33759 3.34412 3.34750 3.37094 Alpha virt. eigenvalues -- 3.38117 3.38845 3.39881 3.41632 3.42021 Alpha virt. eigenvalues -- 3.42632 3.43657 3.44906 3.45475 3.49018 Alpha virt. eigenvalues -- 3.50016 3.51069 3.52394 3.52919 3.55697 Alpha virt. eigenvalues -- 3.56240 3.56944 3.58595 3.58944 3.61480 Alpha virt. eigenvalues -- 3.63205 3.64415 3.65622 3.68539 3.69310 Alpha virt. eigenvalues -- 3.70544 3.70941 3.71394 3.72849 3.74959 Alpha virt. eigenvalues -- 3.77166 3.78539 3.81576 3.83439 3.84133 Alpha virt. eigenvalues -- 3.86116 3.87493 3.88943 3.89944 3.90868 Alpha virt. eigenvalues -- 3.92340 3.93641 3.94400 3.96221 3.96469 Alpha virt. eigenvalues -- 3.99408 4.00127 4.01406 4.02098 4.03339 Alpha virt. eigenvalues -- 4.03740 4.05078 4.07025 4.07230 4.07292 Alpha virt. eigenvalues -- 4.08361 4.09470 4.10526 4.11313 4.11543 Alpha virt. eigenvalues -- 4.13686 4.14574 4.15565 4.16028 4.16394 Alpha virt. eigenvalues -- 4.17830 4.18341 4.21060 4.21391 4.22225 Alpha virt. eigenvalues -- 4.22609 4.24780 4.27377 4.27855 4.30332 Alpha virt. eigenvalues -- 4.31289 4.36045 4.37738 4.40208 4.41987 Alpha virt. eigenvalues -- 4.42628 4.44809 4.46487 4.47267 4.50587 Alpha virt. eigenvalues -- 4.51892 4.54577 4.56426 4.58321 4.60064 Alpha virt. eigenvalues -- 4.61307 4.63498 4.63611 4.65749 4.67562 Alpha virt. eigenvalues -- 4.68799 4.71248 4.72357 4.73273 4.74792 Alpha virt. eigenvalues -- 4.75693 4.76281 4.77784 4.80447 4.83206 Alpha virt. eigenvalues -- 4.85576 4.89824 4.97943 5.02794 5.05599 Alpha virt. eigenvalues -- 5.07455 5.08648 5.09111 5.12767 5.14657 Alpha virt. eigenvalues -- 5.17085 5.18469 5.21419 5.21996 5.22733 Alpha virt. eigenvalues -- 5.24497 5.26454 5.28025 5.29000 5.31126 Alpha virt. eigenvalues -- 5.32069 5.32503 5.33966 5.34638 5.36272 Alpha virt. eigenvalues -- 5.37376 5.37653 5.38614 5.40271 5.43046 Alpha virt. eigenvalues -- 5.46433 5.49001 5.53426 5.54473 5.56538 Alpha virt. eigenvalues -- 5.58938 5.61741 5.62614 5.63250 5.64528 Alpha virt. eigenvalues -- 5.66105 5.66750 5.69757 5.70958 5.74222 Alpha virt. eigenvalues -- 5.79818 5.91542 6.05736 6.10541 6.40208 Alpha virt. eigenvalues -- 6.44878 6.48499 6.54537 6.57232 6.61341 Alpha virt. eigenvalues -- 6.66772 6.72716 6.73480 6.75841 6.87823 Alpha virt. eigenvalues -- 6.93360 7.07377 7.37082 7.38689 7.39419 Alpha virt. eigenvalues -- 7.47930 7.69080 22.73666 22.83081 23.55929 Alpha virt. eigenvalues -- 23.58681 23.75668 23.78483 43.77558 44.30210 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.285259 0.235708 0.303170 -0.022922 -0.022851 -0.040775 2 C 0.235708 4.753190 -0.026300 0.000570 0.001933 0.006508 3 C 0.303170 -0.026300 4.797519 0.405649 0.381836 0.427645 4 H -0.022922 0.000570 0.405649 0.509162 -0.009581 -0.018628 5 H -0.022851 0.001933 0.381836 -0.009581 0.499768 -0.012615 6 H -0.040775 0.006508 0.427645 -0.018628 -0.012615 0.524043 7 C 0.285669 -0.027720 -0.039791 -0.007133 -0.005818 0.005122 8 H -0.027906 -0.008318 0.004473 0.000025 -0.000059 -0.000203 9 H -0.030237 0.003304 -0.004343 0.000911 -0.002282 0.000105 10 H -0.030638 0.002936 -0.008992 0.001360 0.001209 0.000043 11 C -0.021992 0.311366 -0.008737 -0.002098 0.001854 -0.002723 12 H 0.000212 -0.029769 -0.006931 0.000001 0.000113 0.000197 13 H 0.011977 -0.033971 0.000377 0.000084 -0.000048 -0.000015 14 H -0.004668 -0.028745 0.001462 0.000165 -0.000087 0.000049 15 C -0.056850 0.326911 -0.011117 0.000456 -0.000422 -0.005584 16 H -0.003558 -0.041976 -0.000294 -0.000025 0.000295 -0.000234 17 H 0.014810 -0.030609 0.000463 0.000019 -0.000006 0.000171 18 H -0.013624 -0.016540 -0.002377 0.000081 0.000457 -0.001302 19 O -0.003901 0.021157 -0.013768 0.000521 0.008484 -0.000024 20 H 0.000165 -0.003128 0.000321 -0.000051 -0.000755 -0.000001 21 H -0.003227 -0.004560 0.001835 -0.000077 -0.000523 -0.000006 22 O -0.088276 0.272077 -0.000399 -0.000091 0.000044 0.000055 23 H 0.012211 -0.031369 -0.000381 0.000021 0.000010 -0.000028 7 8 9 10 11 12 1 C 0.285669 -0.027906 -0.030237 -0.030638 -0.021992 0.000212 2 C -0.027720 -0.008318 0.003304 0.002936 0.311366 -0.029769 3 C -0.039791 0.004473 -0.004343 -0.008992 -0.008737 -0.006931 4 H -0.007133 0.000025 0.000911 0.001360 -0.002098 0.000001 5 H -0.005818 -0.000059 -0.002282 0.001209 0.001854 0.000113 6 H 0.005122 -0.000203 0.000105 0.000043 -0.002723 0.000197 7 C 4.818531 0.417433 0.384424 0.403901 -0.001363 0.001748 8 H 0.417433 0.511054 -0.013634 -0.018157 -0.002621 0.000290 9 H 0.384424 -0.013634 0.504455 -0.007166 0.001096 -0.000034 10 H 0.403901 -0.018157 -0.007166 0.512757 -0.001589 0.000125 11 C -0.001363 -0.002621 0.001096 -0.001589 4.903369 0.403223 12 H 0.001748 0.000290 -0.000034 0.000125 0.403223 0.526860 13 H -0.000293 -0.000074 -0.000031 0.000081 0.392721 -0.015529 14 H -0.005309 0.001417 0.000095 -0.000409 0.410006 -0.009506 15 C 0.004465 0.000848 0.000470 -0.000118 -0.026228 -0.005622 16 H 0.000616 0.000020 -0.000193 -0.000083 0.006232 -0.000219 17 H -0.000636 -0.000029 0.000011 0.000015 -0.009706 0.000737 18 H -0.000288 -0.000140 -0.000034 -0.000057 -0.005198 -0.001112 19 O -0.006619 -0.001347 0.014232 0.001554 0.001049 -0.000036 20 H 0.000222 -0.000011 0.000817 -0.000016 -0.000071 0.000000 21 H 0.000354 0.000003 -0.000051 -0.000029 0.000069 -0.000022 22 O -0.006637 0.015690 -0.000322 0.001041 -0.032819 0.004895 23 H -0.000509 -0.000877 0.000080 -0.000010 -0.004709 0.000286 13 14 15 16 17 18 1 C 0.011977 -0.004668 -0.056850 -0.003558 0.014810 -0.013624 2 C -0.033971 -0.028745 0.326911 -0.041976 -0.030609 -0.016540 3 C 0.000377 0.001462 -0.011117 -0.000294 0.000463 -0.002377 4 H 0.000084 0.000165 0.000456 -0.000025 0.000019 0.000081 5 H -0.000048 -0.000087 -0.000422 0.000295 -0.000006 0.000457 6 H -0.000015 0.000049 -0.005584 -0.000234 0.000171 -0.001302 7 C -0.000293 -0.005309 0.004465 0.000616 -0.000636 -0.000288 8 H -0.000074 0.001417 0.000848 0.000020 -0.000029 -0.000140 9 H -0.000031 0.000095 0.000470 -0.000193 0.000011 -0.000034 10 H 0.000081 -0.000409 -0.000118 -0.000083 0.000015 -0.000057 11 C 0.392721 0.410006 -0.026228 0.006232 -0.009706 -0.005198 12 H -0.015529 -0.009506 -0.005622 -0.000219 0.000737 -0.001112 13 H 0.542164 -0.017695 -0.011038 0.000040 0.002892 0.000310 14 H -0.017695 0.502630 0.006394 -0.000258 0.000021 -0.000232 15 C -0.011038 0.006394 4.892263 0.407123 0.396822 0.396987 16 H 0.000040 -0.000258 0.407123 0.530895 -0.017942 -0.015019 17 H 0.002892 0.000021 0.396822 -0.017942 0.560213 -0.019300 18 H 0.000310 -0.000232 0.396987 -0.015019 -0.019300 0.577877 19 O -0.000014 -0.000049 -0.028083 0.023845 0.000572 0.000477 20 H 0.000002 0.000000 0.002104 -0.001121 -0.000027 -0.000020 21 H -0.000002 -0.000002 0.002716 -0.001674 -0.000174 0.000034 22 O -0.001387 0.002940 -0.022210 -0.000250 -0.003874 0.005570 23 H 0.002656 -0.000502 -0.005722 -0.000714 0.003491 0.000426 19 20 21 22 23 1 C -0.003901 0.000165 -0.003227 -0.088276 0.012211 2 C 0.021157 -0.003128 -0.004560 0.272077 -0.031369 3 C -0.013768 0.000321 0.001835 -0.000399 -0.000381 4 H 0.000521 -0.000051 -0.000077 -0.000091 0.000021 5 H 0.008484 -0.000755 -0.000523 0.000044 0.000010 6 H -0.000024 -0.000001 -0.000006 0.000055 -0.000028 7 C -0.006619 0.000222 0.000354 -0.006637 -0.000509 8 H -0.001347 -0.000011 0.000003 0.015690 -0.000877 9 H 0.014232 0.000817 -0.000051 -0.000322 0.000080 10 H 0.001554 -0.000016 -0.000029 0.001041 -0.000010 11 C 0.001049 -0.000071 0.000069 -0.032819 -0.004709 12 H -0.000036 0.000000 -0.000022 0.004895 0.000286 13 H -0.000014 0.000002 -0.000002 -0.001387 0.002656 14 H -0.000049 0.000000 -0.000002 0.002940 -0.000502 15 C -0.028083 0.002104 0.002716 -0.022210 -0.005722 16 H 0.023845 -0.001121 -0.001674 -0.000250 -0.000714 17 H 0.000572 -0.000027 -0.000174 -0.003874 0.003491 18 H 0.000477 -0.000020 0.000034 0.005570 0.000426 19 O 7.782365 0.307738 0.303028 -0.005117 0.000111 20 H 0.307738 0.487967 -0.011406 0.000254 0.000011 21 H 0.303028 -0.011406 0.468851 0.009761 -0.000386 22 O -0.005117 0.000254 0.009761 7.897278 0.329192 23 H 0.000111 0.000011 -0.000386 0.329192 0.478103 Mulliken charges: 1 1 C 0.222244 2 C 0.347347 3 C -0.201320 4 H 0.141581 5 H 0.159044 6 H 0.118203 7 C -0.220369 8 H 0.122122 9 H 0.148330 10 H 0.142246 11 C -0.311131 12 H 0.130093 13 H 0.126793 14 H 0.142282 15 C -0.264565 16 H 0.114495 17 H 0.102067 18 H 0.093024 19 O -0.406174 20 H 0.217004 21 H 0.235489 22 O -0.377416 23 H 0.218610 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222244 2 C 0.347347 3 C 0.217508 7 C 0.192329 11 C 0.088038 15 C 0.045020 19 O 0.046319 22 O -0.158806 Electronic spatial extent (au): = 1088.0595 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3954 Y= 1.6483 Z= -0.3482 Tot= 1.7304 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6646 YY= -35.5503 ZZ= -44.2354 XY= -4.7205 XZ= 2.0454 YZ= 2.6082 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8189 YY= 1.9331 ZZ= -6.7520 XY= -4.7205 XZ= 2.0454 YZ= 2.6082 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -35.5159 YYY= 6.9379 ZZZ= 13.8757 XYY= 5.6028 XXY= 4.5601 XXZ= -5.3845 XZZ= 0.9176 YZZ= 5.6817 YYZ= -4.2804 XYZ= -0.9539 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -347.9899 YYYY= -399.1501 ZZZZ= -325.4263 XXXY= 5.1651 XXXZ= 18.3733 YYYX= 9.9470 YYYZ= 24.9019 ZZZX= 3.4264 ZZZY= 9.9767 XXYY= -156.1910 XXZZ= -135.5837 YYZZ= -113.3129 XXYZ= 14.4898 YYXZ= -1.7721 ZZXY= 4.5238 N-N= 4.374546966528D+02 E-N=-1.768247027112D+03 KE= 3.860717912999D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.326 -11.301 120.734 -0.336 3.481 112.576 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15666 LenP2D= 32254. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061929 0.000018355 0.000008205 2 6 -0.000023606 0.000018027 0.000023200 3 6 -0.000047222 0.000062767 0.000010273 4 1 -0.000253546 0.000087196 -0.000077715 5 1 0.000009674 -0.000177251 0.000112748 6 1 0.000148987 0.000160701 -0.000065910 7 6 -0.000109714 -0.000002980 -0.000006771 8 1 -0.000123039 -0.000016782 -0.000003047 9 1 -0.000103548 0.000006040 0.000003311 10 1 -0.000116493 0.000000879 -0.000025718 11 6 0.000023219 -0.000124631 0.000008739 12 1 0.000049054 -0.000434511 0.000076018 13 1 -0.000131459 -0.000119580 -0.000270447 14 1 0.000013478 0.000053585 0.000185593 15 6 -0.000070697 0.000051909 0.000049553 16 1 -0.000070482 0.000116523 0.000072027 17 1 -0.000125668 0.000024339 0.000057745 18 1 -0.000042053 0.000054674 0.000035307 19 8 0.000019732 0.000017226 0.000085052 20 1 0.000479051 0.000088025 -0.000255650 21 1 0.000400883 -0.000064087 0.000129706 22 8 0.000024295 -0.000232620 0.000011538 23 1 0.000111082 0.000412197 -0.000163758 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479051 RMS 0.000142950 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 86 Step number 1 out of a maximum of 40 Point Number: 16 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09978 NET REACTION COORDINATE UP TO THIS POINT = 1.59816 # OF POINTS ALONG THE PATH = 86 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047995 0.706707 -0.040813 2 6 0 0.481468 -0.653489 -0.176584 3 6 0 -0.130579 1.354444 1.268480 4 1 0 0.242404 2.376778 1.229954 5 1 0 -1.206192 1.429466 1.475888 6 1 0 0.325858 0.795203 2.075552 7 6 0 -0.358069 1.496759 -1.234798 8 1 0 -0.098887 0.992571 -2.157200 9 1 0 -1.440180 1.664516 -1.221034 10 1 0 0.097845 2.484896 -1.162693 11 6 0 2.020960 -0.259622 -0.257137 12 1 0 2.368331 0.262143 0.630099 13 1 0 2.541375 -1.214507 -0.326438 14 1 0 2.225891 0.327619 -1.147459 15 6 0 0.250314 -1.620097 0.982366 16 1 0 -0.814090 -1.790569 1.113331 17 1 0 0.739671 -2.562408 0.740045 18 1 0 0.678731 -1.259945 1.913271 19 8 0 -2.523409 -0.417667 0.008806 20 1 0 -3.363698 0.052083 0.041856 21 1 0 -2.538641 -0.911843 -0.817927 22 8 0 0.056609 -1.201952 -1.403224 23 1 0 0.492284 -2.051089 -1.534338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.465912 0.000000 3 C 1.463090 2.548453 0.000000 4 H 2.118565 3.349331 1.088930 0.000000 5 H 2.040633 3.149216 1.097993 1.748232 0.000000 6 H 2.150953 2.682357 1.082797 1.795378 1.763254 7 C 1.464899 2.539332 2.517620 2.685145 2.841067 8 H 2.136212 2.639918 3.444887 3.674959 3.823131 9 H 2.061189 3.186967 2.829997 3.057081 2.717239 10 H 2.107567 3.311954 2.690856 2.399447 3.126748 11 C 2.293722 1.591117 3.092222 3.510741 4.033720 12 H 2.546839 2.247080 2.800929 3.057952 3.854246 13 H 3.236894 2.140190 4.035172 4.539268 4.927802 14 H 2.557133 2.224451 3.527618 3.712865 4.458163 15 C 2.559277 1.526738 3.012446 4.004544 3.415378 16 H 2.855756 2.152976 3.222168 4.300763 3.264018 17 H 3.452140 2.133272 4.047012 4.988270 4.501434 18 H 2.866060 2.184994 2.811720 3.725998 3.313181 19 O 2.719256 3.019813 3.233077 4.117019 2.701720 20 H 3.380719 3.915463 3.695106 4.451939 2.934019 21 H 3.070331 3.098245 3.909976 4.768968 3.538182 22 O 2.347357 1.409242 3.702459 4.446960 4.099794 23 H 3.182445 1.948563 4.454369 5.225874 4.905155 6 7 8 9 10 6 H 0.000000 7 C 3.452297 0.000000 8 H 4.258586 1.082685 0.000000 9 H 3.839541 1.095123 1.768328 0.000000 10 H 3.659683 1.090629 1.804101 1.744118 0.000000 11 C 3.070416 3.114558 3.109980 4.075646 3.471423 12 H 2.558355 3.526383 3.793379 4.460728 3.648265 13 H 3.836274 4.072206 3.897931 4.994182 4.511734 14 H 3.770485 2.837494 2.620369 3.902920 3.030290 15 C 2.652251 3.873078 4.099372 4.301328 4.634165 16 H 2.985224 4.065488 4.353592 4.216499 4.928642 17 H 3.637082 4.645630 4.662090 5.144363 5.432092 18 H 2.091527 4.310999 4.716700 4.781854 4.880862 19 O 3.723011 3.146470 3.543820 2.649788 4.082677 20 H 4.277964 3.570818 4.047142 2.809760 4.399068 21 H 4.414927 3.275674 3.372365 2.829618 4.313671 22 O 4.020323 2.735574 2.325637 3.238859 3.694915 23 H 4.600041 3.660608 3.162484 4.199797 4.568244 11 12 13 14 15 11 C 0.000000 12 H 1.086320 0.000000 13 H 1.089698 1.767881 0.000000 14 H 1.086058 1.784458 1.775319 0.000000 15 C 2.553908 2.855331 2.669538 3.497521 0.000000 16 H 3.501355 3.817714 3.696475 4.340435 1.085895 17 H 2.817605 3.262316 2.490052 3.758161 1.089100 18 H 2.740966 2.611135 2.913383 3.779171 1.086203 19 O 4.554886 4.977676 5.138033 4.944517 3.176034 20 H 5.401953 5.765961 6.050602 5.721355 4.091678 21 H 4.640025 5.249132 5.112702 4.934128 3.394251 22 O 2.461742 3.409110 2.708078 2.666605 2.429693 23 H 2.679076 3.681763 2.521441 2.968723 2.564781 16 17 18 19 20 16 H 0.000000 17 H 1.774613 0.000000 18 H 1.774819 1.754019 0.000000 19 O 2.454915 3.972696 3.819702 0.000000 20 H 3.323241 4.915350 4.643797 0.963246 0.000000 21 H 2.734226 3.987350 4.234631 0.963291 1.532677 22 O 2.727204 2.628881 3.374840 3.043916 3.919102 23 H 2.963889 2.344241 3.542130 3.760820 4.666510 21 22 23 21 H 0.000000 22 O 2.676202 0.000000 23 H 3.316267 0.963347 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9845112 1.6518055 1.4466779 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.7394865605 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 437.7045971206 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15670 LenP2D= 32267. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.35D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001073 -0.000432 0.001483 Rot= 1.000000 0.000274 -0.000316 -0.000016 Ang= 0.05 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7004352. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 872 414. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.87D-15 for 1490 618. Error on total polarization charges = 0.00876 SCF Done: E(RB3LYP) = -388.117381541 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20794915D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16791 -19.15046 -10.32224 -10.29249 -10.21522 Alpha occ. eigenvalues -- -10.21244 -10.20988 -10.19032 -1.07726 -1.03490 Alpha occ. eigenvalues -- -0.89714 -0.80377 -0.75907 -0.72919 -0.68361 Alpha occ. eigenvalues -- -0.58584 -0.55583 -0.53619 -0.52868 -0.50698 Alpha occ. eigenvalues -- -0.48018 -0.45927 -0.45598 -0.44003 -0.43367 Alpha occ. eigenvalues -- -0.42738 -0.42377 -0.41513 -0.40104 -0.39610 Alpha occ. eigenvalues -- -0.37061 -0.34096 -0.32268 Alpha virt. eigenvalues -- -0.14169 -0.00020 0.02871 0.04423 0.05869 Alpha virt. eigenvalues -- 0.06551 0.07159 0.07949 0.08513 0.09559 Alpha virt. eigenvalues -- 0.11003 0.11137 0.11497 0.12464 0.12798 Alpha virt. eigenvalues -- 0.13247 0.14068 0.14420 0.15528 0.16507 Alpha virt. eigenvalues -- 0.18306 0.19224 0.19905 0.20935 0.22666 Alpha virt. eigenvalues -- 0.23799 0.24244 0.27474 0.28310 0.29272 Alpha virt. eigenvalues -- 0.30263 0.31390 0.32217 0.33289 0.34868 Alpha virt. eigenvalues -- 0.36060 0.37546 0.38146 0.38782 0.39803 Alpha virt. eigenvalues -- 0.39828 0.40910 0.41527 0.41913 0.42763 Alpha virt. eigenvalues -- 0.43358 0.43903 0.44154 0.45272 0.45479 Alpha virt. eigenvalues -- 0.46172 0.47401 0.48211 0.48425 0.48840 Alpha virt. eigenvalues -- 0.49899 0.50434 0.51924 0.53264 0.54354 Alpha virt. eigenvalues -- 0.56174 0.56894 0.59045 0.60504 0.61317 Alpha virt. eigenvalues -- 0.61927 0.65069 0.67223 0.69754 0.69972 Alpha virt. eigenvalues -- 0.70805 0.73139 0.76151 0.77438 0.78088 Alpha virt. eigenvalues -- 0.78308 0.79544 0.81338 0.84302 0.84881 Alpha virt. eigenvalues -- 0.86780 0.87453 0.89313 0.90408 0.91098 Alpha virt. eigenvalues -- 0.92613 0.94496 0.95886 0.96154 0.97509 Alpha virt. eigenvalues -- 0.97863 0.99041 1.00612 1.01312 1.02164 Alpha virt. eigenvalues -- 1.04042 1.05171 1.06631 1.06946 1.08425 Alpha virt. eigenvalues -- 1.10086 1.11045 1.11742 1.13307 1.15118 Alpha virt. eigenvalues -- 1.16526 1.16961 1.19345 1.19952 1.20682 Alpha virt. eigenvalues -- 1.22510 1.24905 1.25468 1.26641 1.27206 Alpha virt. eigenvalues -- 1.27674 1.30963 1.31944 1.33547 1.34581 Alpha virt. eigenvalues -- 1.35069 1.36346 1.39872 1.40216 1.41177 Alpha virt. eigenvalues -- 1.42252 1.42435 1.43889 1.44517 1.45662 Alpha virt. eigenvalues -- 1.46139 1.47270 1.48864 1.49656 1.51004 Alpha virt. eigenvalues -- 1.51534 1.53021 1.53407 1.54827 1.55263 Alpha virt. eigenvalues -- 1.57708 1.58660 1.59427 1.62042 1.64006 Alpha virt. eigenvalues -- 1.67060 1.70765 1.72699 1.75491 1.76228 Alpha virt. eigenvalues -- 1.79620 1.81452 1.83780 1.85782 1.87904 Alpha virt. eigenvalues -- 1.90351 1.91910 1.96357 1.97603 1.97824 Alpha virt. eigenvalues -- 1.98682 2.01259 2.03439 2.05533 2.06214 Alpha virt. eigenvalues -- 2.10369 2.11512 2.15632 2.16866 2.21242 Alpha virt. eigenvalues -- 2.25876 2.27420 2.30190 2.31945 2.33499 Alpha virt. eigenvalues -- 2.38384 2.41417 2.43238 2.43924 2.47890 Alpha virt. eigenvalues -- 2.48840 2.50890 2.52657 2.53516 2.56129 Alpha virt. eigenvalues -- 2.58543 2.59596 2.61114 2.62943 2.64244 Alpha virt. eigenvalues -- 2.68075 2.68708 2.70638 2.70817 2.72883 Alpha virt. eigenvalues -- 2.74722 2.76334 2.76844 2.77902 2.80223 Alpha virt. eigenvalues -- 2.81186 2.81884 2.83758 2.85519 2.86785 Alpha virt. eigenvalues -- 2.88345 2.90017 2.91538 2.93001 2.94623 Alpha virt. eigenvalues -- 2.96141 2.97515 2.98175 2.99203 2.99600 Alpha virt. eigenvalues -- 3.01531 3.02459 3.04084 3.04930 3.06476 Alpha virt. eigenvalues -- 3.07387 3.08774 3.09456 3.11148 3.12034 Alpha virt. eigenvalues -- 3.13776 3.14239 3.16710 3.17322 3.18798 Alpha virt. eigenvalues -- 3.20276 3.21778 3.22990 3.23374 3.26285 Alpha virt. eigenvalues -- 3.27491 3.29529 3.29587 3.30516 3.31096 Alpha virt. eigenvalues -- 3.32734 3.33847 3.34373 3.34819 3.37266 Alpha virt. eigenvalues -- 3.38093 3.38937 3.39889 3.41635 3.42002 Alpha virt. eigenvalues -- 3.42732 3.43751 3.44543 3.45365 3.48974 Alpha virt. eigenvalues -- 3.50083 3.51099 3.52370 3.52912 3.55711 Alpha virt. eigenvalues -- 3.56315 3.57048 3.58785 3.58968 3.61306 Alpha virt. eigenvalues -- 3.63146 3.64487 3.65632 3.68585 3.69449 Alpha virt. eigenvalues -- 3.70596 3.71033 3.71534 3.72753 3.75283 Alpha virt. eigenvalues -- 3.77187 3.78734 3.81621 3.83365 3.84421 Alpha virt. eigenvalues -- 3.86111 3.87514 3.88843 3.90010 3.90807 Alpha virt. eigenvalues -- 3.92159 3.93700 3.94362 3.96169 3.96654 Alpha virt. eigenvalues -- 3.99365 4.00213 4.01503 4.02227 4.03328 Alpha virt. eigenvalues -- 4.03715 4.05146 4.06998 4.07242 4.07352 Alpha virt. eigenvalues -- 4.08455 4.09490 4.10463 4.11221 4.11654 Alpha virt. eigenvalues -- 4.13800 4.14494 4.15466 4.15951 4.16440 Alpha virt. eigenvalues -- 4.17943 4.18430 4.21075 4.21266 4.22346 Alpha virt. eigenvalues -- 4.22598 4.24864 4.27406 4.27926 4.30287 Alpha virt. eigenvalues -- 4.31301 4.36038 4.37836 4.40354 4.42062 Alpha virt. eigenvalues -- 4.42427 4.44772 4.46691 4.47300 4.50814 Alpha virt. eigenvalues -- 4.51894 4.54742 4.56539 4.58368 4.60157 Alpha virt. eigenvalues -- 4.61398 4.63442 4.63584 4.65715 4.67488 Alpha virt. eigenvalues -- 4.69029 4.71293 4.72366 4.73366 4.74828 Alpha virt. eigenvalues -- 4.75673 4.76373 4.77677 4.80293 4.83274 Alpha virt. eigenvalues -- 4.85575 4.89785 4.97781 5.02802 5.05649 Alpha virt. eigenvalues -- 5.07530 5.08722 5.09113 5.12840 5.14502 Alpha virt. eigenvalues -- 5.17106 5.18331 5.21417 5.21955 5.22733 Alpha virt. eigenvalues -- 5.24541 5.26234 5.28036 5.28943 5.31251 Alpha virt. eigenvalues -- 5.32184 5.32503 5.34038 5.34722 5.36301 Alpha virt. eigenvalues -- 5.37298 5.37672 5.38528 5.40408 5.43214 Alpha virt. eigenvalues -- 5.46380 5.49263 5.53481 5.54340 5.56535 Alpha virt. eigenvalues -- 5.58904 5.61907 5.62440 5.63310 5.64418 Alpha virt. eigenvalues -- 5.66123 5.66760 5.69547 5.70951 5.74299 Alpha virt. eigenvalues -- 5.79705 5.91631 6.05676 6.10473 6.40233 Alpha virt. eigenvalues -- 6.44998 6.48387 6.54621 6.57200 6.61380 Alpha virt. eigenvalues -- 6.66812 6.72733 6.73445 6.75935 6.87919 Alpha virt. eigenvalues -- 6.93427 7.07397 7.37068 7.38544 7.39385 Alpha virt. eigenvalues -- 7.47772 7.69360 22.73598 22.82989 23.55862 Alpha virt. eigenvalues -- 23.58623 23.75798 23.78199 43.77614 44.30224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.282454 0.237179 0.303878 -0.023253 -0.022344 -0.040799 2 C 0.237179 4.754254 -0.026529 0.000838 0.001626 0.006567 3 C 0.303878 -0.026529 4.796714 0.405885 0.381542 0.427507 4 H -0.023253 0.000838 0.405885 0.509354 -0.009586 -0.018642 5 H -0.022344 0.001626 0.381542 -0.009586 0.499548 -0.012509 6 H -0.040799 0.006567 0.427507 -0.018642 -0.012509 0.523986 7 C 0.285654 -0.027759 -0.039801 -0.007108 -0.005806 0.005122 8 H -0.028361 -0.008213 0.004470 0.000027 -0.000061 -0.000203 9 H -0.029759 0.003140 -0.004176 0.000905 -0.002318 0.000108 10 H -0.030826 0.003016 -0.009053 0.001347 0.001208 0.000039 11 C -0.021932 0.311439 -0.008825 -0.001991 0.001829 -0.002746 12 H -0.000608 -0.028989 -0.006747 0.000018 0.000102 0.000202 13 H 0.012063 -0.033923 0.000388 0.000081 -0.000047 -0.000017 14 H -0.004507 -0.029235 0.001438 0.000154 -0.000085 0.000055 15 C -0.056746 0.326842 -0.010863 0.000442 -0.000476 -0.005626 16 H -0.003557 -0.041752 -0.000444 -0.000025 0.000311 -0.000215 17 H 0.014769 -0.030515 0.000460 0.000019 -0.000004 0.000166 18 H -0.013453 -0.016715 -0.002371 0.000086 0.000459 -0.001320 19 O -0.003489 0.021589 -0.014261 0.000529 0.008519 0.000011 20 H 0.000163 -0.003274 0.000388 -0.000053 -0.000776 -0.000003 21 H -0.003337 -0.004814 0.001922 -0.000079 -0.000535 -0.000008 22 O -0.088011 0.270323 -0.000381 -0.000090 0.000042 0.000056 23 H 0.012020 -0.030922 -0.000386 0.000021 0.000010 -0.000028 7 8 9 10 11 12 1 C 0.285654 -0.028361 -0.029759 -0.030826 -0.021932 -0.000608 2 C -0.027759 -0.008213 0.003140 0.003016 0.311439 -0.028989 3 C -0.039801 0.004470 -0.004176 -0.009053 -0.008825 -0.006747 4 H -0.007108 0.000027 0.000905 0.001347 -0.001991 0.000018 5 H -0.005806 -0.000061 -0.002318 0.001208 0.001829 0.000102 6 H 0.005122 -0.000203 0.000108 0.000039 -0.002746 0.000202 7 C 4.818051 0.417609 0.384428 0.403883 -0.001474 0.001831 8 H 0.417609 0.510766 -0.013605 -0.018154 -0.002468 0.000278 9 H 0.384428 -0.013605 0.504433 -0.007183 0.001077 -0.000035 10 H 0.403883 -0.018154 -0.007183 0.512703 -0.001525 0.000127 11 C -0.001474 -0.002468 0.001077 -0.001525 4.901751 0.403526 12 H 0.001831 0.000278 -0.000035 0.000127 0.403526 0.527470 13 H -0.000309 -0.000080 -0.000030 0.000078 0.392978 -0.015653 14 H -0.005308 0.001407 0.000099 -0.000424 0.410266 -0.009636 15 C 0.004410 0.000857 0.000451 -0.000114 -0.026521 -0.005632 16 H 0.000623 0.000020 -0.000184 -0.000084 0.006224 -0.000209 17 H -0.000629 -0.000030 0.000011 0.000015 -0.009642 0.000714 18 H -0.000310 -0.000141 -0.000033 -0.000057 -0.005463 -0.001127 19 O -0.006386 -0.001363 0.013738 0.001585 0.001080 -0.000036 20 H 0.000253 -0.000012 0.000835 -0.000015 -0.000073 0.000001 21 H 0.000393 -0.000006 -0.000040 -0.000029 0.000068 -0.000023 22 O -0.007037 0.015886 -0.000312 0.001055 -0.032633 0.004890 23 H -0.000465 -0.000890 0.000078 -0.000009 -0.005048 0.000302 13 14 15 16 17 18 1 C 0.012063 -0.004507 -0.056746 -0.003557 0.014769 -0.013453 2 C -0.033923 -0.029235 0.326842 -0.041752 -0.030515 -0.016715 3 C 0.000388 0.001438 -0.010863 -0.000444 0.000460 -0.002371 4 H 0.000081 0.000154 0.000442 -0.000025 0.000019 0.000086 5 H -0.000047 -0.000085 -0.000476 0.000311 -0.000004 0.000459 6 H -0.000017 0.000055 -0.005626 -0.000215 0.000166 -0.001320 7 C -0.000309 -0.005308 0.004410 0.000623 -0.000629 -0.000310 8 H -0.000080 0.001407 0.000857 0.000020 -0.000030 -0.000141 9 H -0.000030 0.000099 0.000451 -0.000184 0.000011 -0.000033 10 H 0.000078 -0.000424 -0.000114 -0.000084 0.000015 -0.000057 11 C 0.392978 0.410266 -0.026521 0.006224 -0.009642 -0.005463 12 H -0.015653 -0.009636 -0.005632 -0.000209 0.000714 -0.001127 13 H 0.542831 -0.017728 -0.011202 0.000036 0.002886 0.000371 14 H -0.017728 0.502984 0.006434 -0.000258 0.000015 -0.000233 15 C -0.011202 0.006434 4.892147 0.407222 0.396704 0.397085 16 H 0.000036 -0.000258 0.407222 0.530903 -0.017845 -0.015101 17 H 0.002886 0.000015 0.396704 -0.017845 0.559889 -0.019179 18 H 0.000371 -0.000233 0.397085 -0.015101 -0.019179 0.578235 19 O -0.000014 -0.000050 -0.028543 0.023836 0.000587 0.000481 20 H 0.000002 0.000000 0.002163 -0.001127 -0.000028 -0.000021 21 H -0.000002 -0.000002 0.002822 -0.001729 -0.000178 0.000036 22 O -0.001507 0.002884 -0.021886 -0.000272 -0.003758 0.005588 23 H 0.002783 -0.000494 -0.005478 -0.000714 0.003399 0.000407 19 20 21 22 23 1 C -0.003489 0.000163 -0.003337 -0.088011 0.012020 2 C 0.021589 -0.003274 -0.004814 0.270323 -0.030922 3 C -0.014261 0.000388 0.001922 -0.000381 -0.000386 4 H 0.000529 -0.000053 -0.000079 -0.000090 0.000021 5 H 0.008519 -0.000776 -0.000535 0.000042 0.000010 6 H 0.000011 -0.000003 -0.000008 0.000056 -0.000028 7 C -0.006386 0.000253 0.000393 -0.007037 -0.000465 8 H -0.001363 -0.000012 -0.000006 0.015886 -0.000890 9 H 0.013738 0.000835 -0.000040 -0.000312 0.000078 10 H 0.001585 -0.000015 -0.000029 0.001055 -0.000009 11 C 0.001080 -0.000073 0.000068 -0.032633 -0.005048 12 H -0.000036 0.000001 -0.000023 0.004890 0.000302 13 H -0.000014 0.000002 -0.000002 -0.001507 0.002783 14 H -0.000050 0.000000 -0.000002 0.002884 -0.000494 15 C -0.028543 0.002163 0.002822 -0.021886 -0.005478 16 H 0.023836 -0.001127 -0.001729 -0.000272 -0.000714 17 H 0.000587 -0.000028 -0.000178 -0.003758 0.003399 18 H 0.000481 -0.000021 0.000036 0.005588 0.000407 19 O 7.783607 0.307355 0.302516 -0.005482 0.000131 20 H 0.307355 0.487665 -0.011272 0.000262 0.000011 21 H 0.302516 -0.011272 0.468791 0.010203 -0.000407 22 O -0.005482 0.000262 0.010203 7.899453 0.329013 23 H 0.000131 0.000011 -0.000407 0.329013 0.477926 Mulliken charges: 1 1 C 0.222802 2 C 0.345828 3 C -0.200756 4 H 0.141123 5 H 0.159351 6 H 0.118298 7 C -0.219863 8 H 0.122267 9 H 0.148371 10 H 0.142419 11 C -0.309898 12 H 0.129237 13 H 0.126016 14 H 0.142223 15 C -0.264494 16 H 0.114341 17 H 0.102175 18 H 0.092774 19 O -0.405940 20 H 0.217556 21 H 0.235712 22 O -0.378284 23 H 0.218741 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222802 2 C 0.345828 3 C 0.218016 7 C 0.193194 11 C 0.087578 15 C 0.044798 19 O 0.047328 22 O -0.159543 Electronic spatial extent (au): = 1086.0862 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3777 Y= 1.6916 Z= -0.3928 Tot= 1.7772 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.8427 YY= -35.6171 ZZ= -44.1991 XY= -4.8695 XZ= 2.0676 YZ= 2.6256 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7103 YY= 1.9359 ZZ= -6.6462 XY= -4.8695 XZ= 2.0676 YZ= 2.6256 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -34.5096 YYY= 7.2886 ZZZ= 13.6374 XYY= 5.6402 XXY= 4.8699 XXZ= -5.6813 XZZ= 1.1188 YZZ= 5.6561 YYZ= -4.3613 XYZ= -0.8096 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -350.3192 YYYY= -399.6908 ZZZZ= -325.3096 XXXY= 4.2854 XXXZ= 19.0889 YYYX= 10.0906 YYYZ= 24.7444 ZZZX= 3.2992 ZZZY= 10.3031 XXYY= -155.8509 XXZZ= -135.3594 YYZZ= -113.2820 XXYZ= 14.4030 YYXZ= -2.0100 ZZXY= 4.3419 N-N= 4.377045971206D+02 E-N=-1.768736432242D+03 KE= 3.860707481701D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.381 -11.186 120.722 -0.342 3.438 112.660 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15670 LenP2D= 32267. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055505 0.000009520 0.000018967 2 6 -0.000027107 0.000014463 0.000025986 3 6 -0.000062537 0.000080506 0.000052876 4 1 -0.000254031 0.000027005 -0.000057073 5 1 0.000084888 -0.000182147 0.000112693 6 1 0.000133081 0.000173784 -0.000099762 7 6 -0.000088609 -0.000002844 -0.000005739 8 1 -0.000115408 -0.000022673 0.000001058 9 1 -0.000074532 0.000038490 0.000009546 10 1 -0.000063639 -0.000011247 -0.000027371 11 6 0.000065073 -0.000085790 0.000012487 12 1 0.000011476 -0.000381924 -0.000005338 13 1 -0.000145371 -0.000019737 -0.000223373 14 1 -0.000005648 0.000027920 0.000204418 15 6 -0.000056389 0.000038885 0.000041873 16 1 -0.000048621 0.000082001 0.000064513 17 1 -0.000097039 0.000021254 0.000048492 18 1 -0.000034544 0.000039108 0.000030941 19 8 -0.000285723 0.000148836 0.000008548 20 1 0.000682571 -0.000083495 -0.000290340 21 1 0.000371619 -0.000034988 0.000179237 22 8 0.000084020 -0.000328368 -0.000000767 23 1 -0.000018025 0.000451440 -0.000101870 ------------------------------------------------------------------- Cartesian Forces: Max 0.000682571 RMS 0.000157003 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 87 Step number 1 out of a maximum of 40 Point Number: 17 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09985 NET REACTION COORDINATE UP TO THIS POINT = 1.69800 # OF POINTS ALONG THE PATH = 87 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.051278 0.707542 -0.040455 2 6 0 0.479948 -0.652875 -0.175406 3 6 0 -0.131787 1.356339 1.268331 4 1 0 0.229092 2.382775 1.226228 5 1 0 -1.206825 1.418399 1.483602 6 1 0 0.336154 0.802783 2.072906 7 6 0 -0.362706 1.496617 -1.234863 8 1 0 -0.105984 0.990894 -2.157101 9 1 0 -1.444143 1.667906 -1.219907 10 1 0 0.095590 2.483832 -1.164372 11 6 0 2.019307 -0.264887 -0.257167 12 1 0 2.370493 0.244665 0.635567 13 1 0 2.536066 -1.220813 -0.339300 14 1 0 2.225445 0.332110 -1.140755 15 6 0 0.247356 -1.618021 0.984882 16 1 0 -0.817149 -1.786334 1.117054 17 1 0 0.734641 -2.561403 0.742851 18 1 0 0.677005 -1.257626 1.915156 19 8 0 -2.514489 -0.419156 0.012102 20 1 0 -3.349990 0.060060 0.025354 21 1 0 -2.517155 -0.917092 -0.812693 22 8 0 0.051899 -1.201906 -1.401238 23 1 0 0.498510 -2.043808 -1.540775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.466680 0.000000 3 C 1.462990 2.548634 0.000000 4 H 2.118843 3.353011 1.088842 0.000000 5 H 2.040430 3.144469 1.098135 1.748748 0.000000 6 H 2.150690 2.682261 1.082928 1.795745 1.762681 7 C 1.465004 2.540243 2.517733 2.681878 2.847579 8 H 2.136228 2.640532 3.444967 3.673762 3.827444 9 H 2.062397 3.190476 2.830315 3.048661 2.725351 10 H 2.107122 3.311301 2.690908 2.396457 3.137387 11 C 2.297804 1.589605 3.095597 3.523556 4.033814 12 H 2.556606 2.244419 2.810269 3.083179 3.859277 13 H 3.240712 2.139401 4.042726 4.556189 4.929264 14 H 2.556379 2.224602 3.522681 3.713928 4.455081 15 C 2.559051 1.527047 3.011795 4.008110 3.403411 16 H 2.854086 2.153519 3.220094 4.299769 3.249080 17 H 3.452136 2.133200 4.046669 4.993409 4.489636 18 H 2.866478 2.185178 2.811644 3.731993 3.300934 19 O 2.709174 3.009392 3.226107 4.105138 2.692937 20 H 3.362301 3.900898 3.685398 4.432485 2.926556 21 H 3.052268 3.075479 3.897323 4.752703 3.527669 22 O 2.346991 1.409725 3.702020 4.448023 4.095447 23 H 3.181691 1.949172 4.455261 5.227191 4.903254 6 7 8 9 10 6 H 0.000000 7 C 3.451252 0.000000 8 H 4.257209 1.082675 0.000000 9 H 3.841941 1.095021 1.768431 0.000000 10 H 3.655648 1.090686 1.804163 1.743443 0.000000 11 C 3.066295 3.119739 3.115059 4.081427 3.475509 12 H 2.552640 3.540659 3.806414 4.474355 3.664538 13 H 3.841002 4.073001 3.895699 4.996222 4.512323 14 H 3.757468 2.839623 2.627264 3.905956 3.027664 15 C 2.655555 3.873036 4.099188 4.303439 4.633305 16 H 2.991202 4.063964 4.351878 4.217379 4.926694 17 H 3.639449 4.645756 4.662101 5.146512 5.431416 18 H 2.094362 4.311551 4.717222 4.783997 4.880578 19 O 3.723737 3.139312 3.534767 2.649400 4.077247 20 H 4.281561 3.546224 4.019096 2.787131 4.377457 21 H 4.407496 3.262800 3.355829 2.828320 4.303068 22 O 4.021101 2.735252 2.324785 3.241426 3.693599 23 H 4.603056 3.656485 3.155105 4.201629 4.561090 11 12 13 14 15 11 C 0.000000 12 H 1.086255 0.000000 13 H 1.089762 1.767882 0.000000 14 H 1.086106 1.784378 1.774932 0.000000 15 C 2.552149 2.845932 2.673841 3.497738 0.000000 16 H 3.499824 3.810230 3.699302 4.340839 1.085804 17 H 2.815029 3.249852 2.492662 3.760702 1.089035 18 H 2.739761 2.600409 2.922334 3.776707 1.086228 19 O 4.544404 4.969146 5.125841 4.935631 3.164074 20 H 5.386534 5.755898 6.034838 5.702569 4.083815 21 H 4.616650 5.228406 5.084426 4.915321 3.371216 22 O 2.461218 3.408375 2.701695 2.673080 2.430005 23 H 2.669275 3.671225 2.504495 2.964338 2.573580 16 17 18 19 20 16 H 0.000000 17 H 1.774490 0.000000 18 H 1.774541 1.754268 0.000000 19 O 2.443575 3.959806 3.809236 0.000000 20 H 3.319076 4.906229 4.639433 0.963268 0.000000 21 H 2.714687 3.962026 4.214235 0.963449 1.533220 22 O 2.727379 2.628971 3.375252 3.032585 3.898791 23 H 2.976795 2.353425 3.548718 3.758868 4.657250 21 22 23 21 H 0.000000 22 O 2.650951 0.000000 23 H 3.300580 0.963189 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9858787 1.6560399 1.4509368 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 437.9963176193 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 437.9613791945 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15671 LenP2D= 32275. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.33D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001212 -0.000193 0.001405 Rot= 1.000000 0.000251 -0.000249 0.000028 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 7013523. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1514. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1528 1309. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 1514. Iteration 1 A^-1*A deviation from orthogonality is 2.27D-15 for 1525 1422. Error on total polarization charges = 0.00877 SCF Done: E(RB3LYP) = -388.117468884 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21347948D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16788 -19.15090 -10.32243 -10.29234 -10.21525 Alpha occ. eigenvalues -- -10.21222 -10.20992 -10.19012 -1.07717 -1.03531 Alpha occ. eigenvalues -- -0.89698 -0.80384 -0.75905 -0.72904 -0.68359 Alpha occ. eigenvalues -- -0.58575 -0.55639 -0.53622 -0.52859 -0.50699 Alpha occ. eigenvalues -- -0.48021 -0.45942 -0.45561 -0.44014 -0.43377 Alpha occ. eigenvalues -- -0.42746 -0.42368 -0.41521 -0.40089 -0.39601 Alpha occ. eigenvalues -- -0.37057 -0.34135 -0.32282 Alpha virt. eigenvalues -- -0.14190 -0.00022 0.02877 0.04438 0.05853 Alpha virt. eigenvalues -- 0.06539 0.07169 0.07971 0.08510 0.09569 Alpha virt. eigenvalues -- 0.11034 0.11185 0.11447 0.12457 0.12855 Alpha virt. eigenvalues -- 0.13297 0.14079 0.14442 0.15483 0.16483 Alpha virt. eigenvalues -- 0.18302 0.19260 0.19907 0.20929 0.22590 Alpha virt. eigenvalues -- 0.23841 0.24273 0.27474 0.28311 0.29295 Alpha virt. eigenvalues -- 0.30249 0.31407 0.32244 0.33282 0.34893 Alpha virt. eigenvalues -- 0.36029 0.37511 0.38159 0.38750 0.39793 Alpha virt. eigenvalues -- 0.39840 0.40937 0.41558 0.41890 0.42755 Alpha virt. eigenvalues -- 0.43304 0.43935 0.44166 0.45264 0.45480 Alpha virt. eigenvalues -- 0.46177 0.47423 0.48210 0.48450 0.48790 Alpha virt. eigenvalues -- 0.49920 0.50461 0.51954 0.53232 0.54395 Alpha virt. eigenvalues -- 0.56124 0.56729 0.59120 0.60632 0.61402 Alpha virt. eigenvalues -- 0.61946 0.65196 0.67370 0.69692 0.69982 Alpha virt. eigenvalues -- 0.70853 0.73249 0.76155 0.77444 0.77966 Alpha virt. eigenvalues -- 0.78434 0.79578 0.81257 0.84433 0.84779 Alpha virt. eigenvalues -- 0.86927 0.87540 0.89352 0.90396 0.91055 Alpha virt. eigenvalues -- 0.92657 0.94511 0.95868 0.96198 0.97423 Alpha virt. eigenvalues -- 0.97877 0.99042 1.00675 1.01402 1.02141 Alpha virt. eigenvalues -- 1.03974 1.05264 1.06567 1.06989 1.08519 Alpha virt. eigenvalues -- 1.10002 1.11049 1.11924 1.13218 1.15274 Alpha virt. eigenvalues -- 1.16609 1.16932 1.19345 1.19912 1.20741 Alpha virt. eigenvalues -- 1.22620 1.24955 1.25497 1.26595 1.27222 Alpha virt. eigenvalues -- 1.27734 1.30970 1.31976 1.33579 1.34663 Alpha virt. eigenvalues -- 1.34919 1.36423 1.39809 1.40162 1.41104 Alpha virt. eigenvalues -- 1.42247 1.42464 1.43889 1.44533 1.45654 Alpha virt. eigenvalues -- 1.46178 1.47380 1.48931 1.49780 1.50956 Alpha virt. eigenvalues -- 1.51545 1.53157 1.53355 1.54853 1.55288 Alpha virt. eigenvalues -- 1.57509 1.58628 1.59484 1.62265 1.64073 Alpha virt. eigenvalues -- 1.67192 1.70584 1.72640 1.75439 1.76169 Alpha virt. eigenvalues -- 1.79610 1.81706 1.83902 1.85859 1.88076 Alpha virt. eigenvalues -- 1.90441 1.91955 1.96321 1.97537 1.97820 Alpha virt. eigenvalues -- 1.98781 2.01351 2.03510 2.05667 2.06349 Alpha virt. eigenvalues -- 2.10384 2.11555 2.15676 2.16696 2.21240 Alpha virt. eigenvalues -- 2.25904 2.27837 2.30082 2.31879 2.33410 Alpha virt. eigenvalues -- 2.38485 2.41519 2.43273 2.43950 2.47816 Alpha virt. eigenvalues -- 2.48680 2.50976 2.52623 2.53711 2.56125 Alpha virt. eigenvalues -- 2.58632 2.59711 2.61166 2.63112 2.64473 Alpha virt. eigenvalues -- 2.68127 2.68872 2.70712 2.70795 2.72893 Alpha virt. eigenvalues -- 2.74813 2.76220 2.76850 2.77897 2.80312 Alpha virt. eigenvalues -- 2.81118 2.81964 2.83858 2.85611 2.86696 Alpha virt. eigenvalues -- 2.88381 2.90024 2.91525 2.92825 2.94652 Alpha virt. eigenvalues -- 2.96167 2.97524 2.98156 2.99186 2.99775 Alpha virt. eigenvalues -- 3.01594 3.02413 3.04098 3.05026 3.06435 Alpha virt. eigenvalues -- 3.07398 3.08754 3.09342 3.11067 3.12143 Alpha virt. eigenvalues -- 3.13751 3.14285 3.17058 3.17314 3.18789 Alpha virt. eigenvalues -- 3.20331 3.21823 3.22922 3.23213 3.26349 Alpha virt. eigenvalues -- 3.27494 3.29546 3.29640 3.30579 3.31041 Alpha virt. eigenvalues -- 3.32737 3.33928 3.34378 3.34874 3.37436 Alpha virt. eigenvalues -- 3.38076 3.39043 3.39904 3.41645 3.41980 Alpha virt. eigenvalues -- 3.42876 3.43852 3.44225 3.45268 3.48941 Alpha virt. eigenvalues -- 3.50130 3.51133 3.52346 3.52925 3.55713 Alpha virt. eigenvalues -- 3.56393 3.57178 3.58868 3.59100 3.61174 Alpha virt. eigenvalues -- 3.63130 3.64574 3.65654 3.68620 3.69569 Alpha virt. eigenvalues -- 3.70640 3.71151 3.71674 3.72670 3.75584 Alpha virt. eigenvalues -- 3.77228 3.78923 3.81683 3.83279 3.84717 Alpha virt. eigenvalues -- 3.86105 3.87537 3.88743 3.90097 3.90761 Alpha virt. eigenvalues -- 3.91990 3.93747 3.94307 3.96155 3.96845 Alpha virt. eigenvalues -- 3.99319 4.00298 4.01568 4.02365 4.03273 Alpha virt. eigenvalues -- 4.03781 4.05211 4.06831 4.07296 4.07508 Alpha virt. eigenvalues -- 4.08580 4.09521 4.10421 4.11147 4.11769 Alpha virt. eigenvalues -- 4.13926 4.14414 4.15374 4.15877 4.16516 Alpha virt. eigenvalues -- 4.18023 4.18548 4.21076 4.21170 4.22480 Alpha virt. eigenvalues -- 4.22579 4.24932 4.27448 4.28039 4.30224 Alpha virt. eigenvalues -- 4.31336 4.36030 4.37957 4.40458 4.42090 Alpha virt. eigenvalues -- 4.42266 4.44743 4.46740 4.47499 4.51031 Alpha virt. eigenvalues -- 4.51883 4.54912 4.56628 4.58392 4.60298 Alpha virt. eigenvalues -- 4.61499 4.63389 4.63601 4.65700 4.67420 Alpha virt. eigenvalues -- 4.69254 4.71357 4.72343 4.73477 4.74853 Alpha virt. eigenvalues -- 4.75668 4.76476 4.77602 4.80182 4.83342 Alpha virt. eigenvalues -- 4.85587 4.89773 4.97666 5.02808 5.05705 Alpha virt. eigenvalues -- 5.07540 5.08790 5.09157 5.12907 5.14355 Alpha virt. eigenvalues -- 5.17144 5.18194 5.21418 5.21924 5.22734 Alpha virt. eigenvalues -- 5.24599 5.26045 5.28011 5.28902 5.31374 Alpha virt. eigenvalues -- 5.32331 5.32524 5.34107 5.34800 5.36355 Alpha virt. eigenvalues -- 5.37232 5.37693 5.38464 5.40570 5.43400 Alpha virt. eigenvalues -- 5.46343 5.49537 5.53521 5.54177 5.56525 Alpha virt. eigenvalues -- 5.58882 5.62060 5.62300 5.63357 5.64321 Alpha virt. eigenvalues -- 5.66147 5.66781 5.69333 5.70945 5.74366 Alpha virt. eigenvalues -- 5.79616 5.91695 6.05640 6.10431 6.40250 Alpha virt. eigenvalues -- 6.45193 6.48367 6.54666 6.57214 6.61438 Alpha virt. eigenvalues -- 6.66888 6.72790 6.73457 6.76045 6.88046 Alpha virt. eigenvalues -- 6.93507 7.07405 7.37089 7.38463 7.39393 Alpha virt. eigenvalues -- 7.47712 7.69679 22.73568 22.82938 23.55801 Alpha virt. eigenvalues -- 23.58621 23.75919 23.77937 43.77704 44.30272 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.279920 0.238880 0.304309 -0.023568 -0.021882 -0.040860 2 C 0.238880 4.754972 -0.026747 0.001102 0.001302 0.006655 3 C 0.304309 -0.026747 4.796245 0.406134 0.381280 0.427360 4 H -0.023568 0.001102 0.406134 0.509625 -0.009598 -0.018660 5 H -0.021882 0.001302 0.381280 -0.009598 0.499246 -0.012387 6 H -0.040860 0.006655 0.427360 -0.018660 -0.012387 0.523905 7 C 0.285463 -0.027729 -0.039792 -0.007056 -0.005789 0.005116 8 H -0.028796 -0.008084 0.004465 0.000029 -0.000063 -0.000203 9 H -0.029327 0.003014 -0.003990 0.000892 -0.002344 0.000113 10 H -0.030976 0.003041 -0.009112 0.001329 0.001205 0.000034 11 C -0.021841 0.311247 -0.008939 -0.001894 0.001813 -0.002776 12 H -0.001319 -0.028279 -0.006594 0.000034 0.000093 0.000208 13 H 0.012114 -0.033852 0.000402 0.000079 -0.000047 -0.000018 14 H -0.004331 -0.029683 0.001416 0.000143 -0.000083 0.000061 15 C -0.056598 0.326808 -0.010551 0.000427 -0.000538 -0.005682 16 H -0.003587 -0.041484 -0.000599 -0.000026 0.000333 -0.000196 17 H 0.014741 -0.030475 0.000454 0.000018 -0.000001 0.000161 18 H -0.013317 -0.016814 -0.002355 0.000092 0.000457 -0.001330 19 O -0.003150 0.021987 -0.014757 0.000535 0.008582 0.000051 20 H 0.000141 -0.003406 0.000462 -0.000054 -0.000800 -0.000005 21 H -0.003465 -0.005109 0.002018 -0.000082 -0.000549 -0.000011 22 O -0.087705 0.268705 -0.000351 -0.000090 0.000040 0.000056 23 H 0.011781 -0.030406 -0.000391 0.000022 0.000009 -0.000028 7 8 9 10 11 12 1 C 0.285463 -0.028796 -0.029327 -0.030976 -0.021841 -0.001319 2 C -0.027729 -0.008084 0.003014 0.003041 0.311247 -0.028279 3 C -0.039792 0.004465 -0.003990 -0.009112 -0.008939 -0.006594 4 H -0.007056 0.000029 0.000892 0.001329 -0.001894 0.000034 5 H -0.005789 -0.000063 -0.002344 0.001205 0.001813 0.000093 6 H 0.005116 -0.000203 0.000113 0.000034 -0.002776 0.000208 7 C 4.817563 0.417800 0.384539 0.403827 -0.001573 0.001906 8 H 0.417800 0.510512 -0.013591 -0.018157 -0.002328 0.000265 9 H 0.384539 -0.013591 0.504395 -0.007203 0.001062 -0.000036 10 H 0.403827 -0.018157 -0.007203 0.512650 -0.001469 0.000128 11 C -0.001573 -0.002328 0.001062 -0.001469 4.900479 0.403834 12 H 0.001906 0.000265 -0.000036 0.000128 0.403834 0.527963 13 H -0.000324 -0.000085 -0.000030 0.000076 0.393212 -0.015756 14 H -0.005304 0.001394 0.000103 -0.000443 0.410503 -0.009760 15 C 0.004366 0.000866 0.000425 -0.000111 -0.026754 -0.005660 16 H 0.000623 0.000020 -0.000172 -0.000085 0.006214 -0.000200 17 H -0.000624 -0.000032 0.000011 0.000015 -0.009587 0.000693 18 H -0.000333 -0.000142 -0.000031 -0.000057 -0.005719 -0.001132 19 O -0.006028 -0.001388 0.013189 0.001618 0.001113 -0.000036 20 H 0.000294 -0.000013 0.000844 -0.000014 -0.000074 0.000001 21 H 0.000450 -0.000015 -0.000040 -0.000030 0.000068 -0.000025 22 O -0.007473 0.016075 -0.000300 0.001066 -0.032457 0.004878 23 H -0.000408 -0.000906 0.000076 -0.000008 -0.005351 0.000315 13 14 15 16 17 18 1 C 0.012114 -0.004331 -0.056598 -0.003587 0.014741 -0.013317 2 C -0.033852 -0.029683 0.326808 -0.041484 -0.030475 -0.016814 3 C 0.000402 0.001416 -0.010551 -0.000599 0.000454 -0.002355 4 H 0.000079 0.000143 0.000427 -0.000026 0.000018 0.000092 5 H -0.000047 -0.000083 -0.000538 0.000333 -0.000001 0.000457 6 H -0.000018 0.000061 -0.005682 -0.000196 0.000161 -0.001330 7 C -0.000324 -0.005304 0.004366 0.000623 -0.000624 -0.000333 8 H -0.000085 0.001394 0.000866 0.000020 -0.000032 -0.000142 9 H -0.000030 0.000103 0.000425 -0.000172 0.000011 -0.000031 10 H 0.000076 -0.000443 -0.000111 -0.000085 0.000015 -0.000057 11 C 0.393212 0.410503 -0.026754 0.006214 -0.009587 -0.005719 12 H -0.015756 -0.009760 -0.005660 -0.000200 0.000693 -0.001132 13 H 0.543381 -0.017740 -0.011342 0.000033 0.002876 0.000427 14 H -0.017740 0.503258 0.006468 -0.000257 0.000010 -0.000233 15 C -0.011342 0.006468 4.891761 0.407349 0.396654 0.397174 16 H 0.000033 -0.000257 0.407349 0.530944 -0.017771 -0.015177 17 H 0.002876 0.000010 0.396654 -0.017771 0.559574 -0.019072 18 H 0.000427 -0.000233 0.397174 -0.015177 -0.019072 0.578494 19 O -0.000014 -0.000051 -0.028867 0.023743 0.000600 0.000482 20 H 0.000002 0.000000 0.002210 -0.001127 -0.000029 -0.000023 21 H -0.000003 -0.000002 0.002928 -0.001779 -0.000184 0.000039 22 O -0.001619 0.002830 -0.021712 -0.000289 -0.003650 0.005603 23 H 0.002900 -0.000486 -0.005264 -0.000712 0.003319 0.000390 19 20 21 22 23 1 C -0.003150 0.000141 -0.003465 -0.087705 0.011781 2 C 0.021987 -0.003406 -0.005109 0.268705 -0.030406 3 C -0.014757 0.000462 0.002018 -0.000351 -0.000391 4 H 0.000535 -0.000054 -0.000082 -0.000090 0.000022 5 H 0.008582 -0.000800 -0.000549 0.000040 0.000009 6 H 0.000051 -0.000005 -0.000011 0.000056 -0.000028 7 C -0.006028 0.000294 0.000450 -0.007473 -0.000408 8 H -0.001388 -0.000013 -0.000015 0.016075 -0.000906 9 H 0.013189 0.000844 -0.000040 -0.000300 0.000076 10 H 0.001618 -0.000014 -0.000030 0.001066 -0.000008 11 C 0.001113 -0.000074 0.000068 -0.032457 -0.005351 12 H -0.000036 0.000001 -0.000025 0.004878 0.000315 13 H -0.000014 0.000002 -0.000003 -0.001619 0.002900 14 H -0.000051 0.000000 -0.000002 0.002830 -0.000486 15 C -0.028867 0.002210 0.002928 -0.021712 -0.005264 16 H 0.023743 -0.001127 -0.001779 -0.000289 -0.000712 17 H 0.000600 -0.000029 -0.000184 -0.003650 0.003319 18 H 0.000482 -0.000023 0.000039 0.005603 0.000390 19 O 7.784553 0.307132 0.302019 -0.005892 0.000151 20 H 0.307132 0.487403 -0.011151 0.000270 0.000011 21 H 0.302019 -0.011151 0.468725 0.010724 -0.000432 22 O -0.005892 0.000270 0.010724 7.901290 0.328906 23 H 0.000151 0.000011 -0.000432 0.328906 0.477833 Mulliken charges: 1 1 C 0.223375 2 C 0.344356 3 C -0.200368 4 H 0.140567 5 H 0.159722 6 H 0.118436 7 C -0.219515 8 H 0.122375 9 H 0.148401 10 H 0.142675 11 C -0.308781 12 H 0.128478 13 H 0.125329 14 H 0.142188 15 C -0.264355 16 H 0.114204 17 H 0.102297 18 H 0.092574 19 O -0.405569 20 H 0.217928 21 H 0.235906 22 O -0.378904 23 H 0.218680 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223375 2 C 0.344356 3 C 0.218357 7 C 0.193936 11 C 0.087214 15 C 0.044720 19 O 0.048266 22 O -0.160224 Electronic spatial extent (au): = 1084.1198 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3584 Y= 1.7230 Z= -0.4341 Tot= 1.8126 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0331 YY= -35.6653 ZZ= -44.1682 XY= -4.9869 XZ= 2.1011 YZ= 2.6348 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5891 YY= 1.9569 ZZ= -6.5460 XY= -4.9869 XZ= 2.1011 YZ= 2.6348 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -33.4858 YYY= 7.5546 ZZZ= 13.4326 XYY= 5.6461 XXY= 5.1367 XXZ= -5.9783 XZZ= 1.3132 YZZ= 5.6284 YYZ= -4.4426 XYZ= -0.6810 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -352.4906 YYYY= -400.1381 ZZZZ= -325.2098 XXXY= 3.5414 XXXZ= 19.7972 YYYX= 10.2840 YYYZ= 24.5816 ZZZX= 3.1123 ZZZY= 10.5919 XXYY= -155.4891 XXZZ= -135.1565 YYZZ= -113.2595 XXYZ= 14.2557 YYXZ= -2.2307 ZZXY= 4.1956 N-N= 4.379613791945D+02 E-N=-1.769239166648D+03 KE= 3.860711317170D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.441 -11.055 120.696 -0.356 3.386 112.721 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15671 LenP2D= 32275. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054855 0.000005615 0.000021324 2 6 -0.000021424 0.000011601 0.000023554 3 6 -0.000076183 0.000084079 0.000082851 4 1 -0.000252391 -0.000014800 -0.000036009 5 1 0.000138527 -0.000190107 0.000108160 6 1 0.000117907 0.000179863 -0.000123333 7 6 -0.000068590 0.000001856 -0.000004574 8 1 -0.000116094 -0.000024994 0.000007673 9 1 -0.000043434 0.000073848 0.000025663 10 1 -0.000010081 -0.000024900 -0.000028728 11 6 0.000051212 -0.000068060 0.000005563 12 1 0.000001082 -0.000296835 -0.000016637 13 1 -0.000124939 0.000005920 -0.000184005 14 1 -0.000017706 0.000024653 0.000165618 15 6 -0.000042442 0.000030504 0.000036565 16 1 -0.000037617 0.000054509 0.000058061 17 1 -0.000066885 0.000016047 0.000041989 18 1 -0.000026618 0.000032424 0.000028297 19 8 -0.000325393 0.000131677 -0.000066020 20 1 0.000645698 -0.000128186 -0.000323218 21 1 0.000327305 0.000008727 0.000227534 22 8 0.000000071 -0.000179828 0.000026710 23 1 0.000002847 0.000266388 -0.000077035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000645698 RMS 0.000141179 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 88 Step number 1 out of a maximum of 40 Point Number: 18 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09966 NET REACTION COORDINATE UP TO THIS POINT = 1.79766 # OF POINTS ALONG THE PATH = 88 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.054561 0.708271 -0.039785 2 6 0 0.478093 -0.652396 -0.173985 3 6 0 -0.132953 1.357952 1.268591 4 1 0 0.214704 2.388676 1.223114 5 1 0 -1.207123 1.405633 1.492402 6 1 0 0.347445 0.810430 2.070137 7 6 0 -0.366680 1.496661 -1.234616 8 1 0 -0.114251 0.988663 -2.156775 9 1 0 -1.446923 1.674481 -1.217522 10 1 0 0.096689 2.481792 -1.166304 11 6 0 2.017255 -0.269311 -0.257597 12 1 0 2.372007 0.229617 0.639612 13 1 0 2.530920 -1.225868 -0.351099 14 1 0 2.224057 0.336182 -1.135232 15 6 0 0.244895 -1.616183 0.987636 16 1 0 -0.819593 -1.783169 1.121026 17 1 0 0.730756 -2.560303 0.745838 18 1 0 0.675522 -1.255351 1.917309 19 8 0 -2.506767 -0.420179 0.014124 20 1 0 -3.337733 0.067219 0.005590 21 1 0 -2.495050 -0.922961 -0.807863 22 8 0 0.046497 -1.202244 -1.398714 23 1 0 0.502792 -2.037614 -1.545889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467360 0.000000 3 C 1.462901 2.548706 0.000000 4 H 2.119240 3.356989 1.088726 0.000000 5 H 2.040174 3.138835 1.098274 1.749423 0.000000 6 H 2.150307 2.681979 1.083069 1.796086 1.762023 7 C 1.465127 2.541068 2.517919 2.678458 2.855041 8 H 2.136311 2.641098 3.445266 3.673132 3.832066 9 H 2.063806 3.195154 2.829747 3.037726 2.733766 10 H 2.106489 3.309577 2.691555 2.394142 3.150676 11 C 2.301202 1.588321 3.098488 3.536465 4.032933 12 H 2.564942 2.242052 2.818436 3.107405 3.862699 13 H 3.243845 2.138771 4.049167 4.572519 4.929125 14 H 2.555496 2.224786 3.518221 3.716454 4.452100 15 C 2.558976 1.527295 3.011177 4.011889 3.390357 16 H 2.853074 2.153994 3.218678 4.299358 3.233660 17 H 3.452174 2.133078 4.046232 4.998649 4.476761 18 H 2.866889 2.185416 2.811374 3.738073 3.287208 19 O 2.699929 2.999783 3.220315 4.093620 2.684767 20 H 3.345478 3.887238 3.678557 4.414899 2.922578 21 H 3.034279 3.051981 3.885065 4.736515 3.517432 22 O 2.346693 1.410167 3.701530 4.449380 4.090372 23 H 3.181018 1.949759 4.455933 5.228997 4.900100 6 7 8 9 10 6 H 0.000000 7 C 3.449968 0.000000 8 H 4.255786 1.082663 0.000000 9 H 3.843832 1.094913 1.768772 0.000000 10 H 3.651148 1.090807 1.804152 1.742731 0.000000 11 C 3.061446 3.123519 3.119726 4.086601 3.476045 12 H 2.546095 3.552259 3.818037 4.485622 3.675690 13 H 3.844017 4.072942 3.893783 4.998595 4.509633 14 H 3.744460 2.840513 2.633812 3.908185 3.021640 15 C 2.659094 3.873271 4.098966 4.307370 4.631935 16 H 2.998257 4.063430 4.350234 4.221101 4.925580 17 H 3.641777 4.646023 4.662012 5.150773 5.429646 18 H 2.097247 4.312121 4.717785 4.787051 4.879545 19 O 3.726676 3.132666 3.524452 2.651003 4.073429 20 H 4.288969 3.522580 3.989450 2.766669 4.358755 21 H 4.400831 3.250638 3.337974 2.830741 4.293941 22 O 4.021736 2.735276 2.323913 3.246333 3.691701 23 H 4.605555 3.652940 3.148376 4.205813 4.553464 11 12 13 14 15 11 C 0.000000 12 H 1.086168 0.000000 13 H 1.089770 1.767823 0.000000 14 H 1.086109 1.784185 1.774551 0.000000 15 C 2.550672 2.837728 2.677773 3.497911 0.000000 16 H 3.498581 3.803863 3.701847 4.341216 1.085731 17 H 2.812580 3.238618 2.494911 3.762712 1.088985 18 H 2.739112 2.591467 2.930707 3.774777 1.086246 19 O 4.534684 4.961442 5.114764 4.926844 3.154330 20 H 5.372003 5.747129 6.020000 5.683954 4.078417 21 H 4.592488 5.206906 5.055766 4.895160 3.348384 22 O 2.460976 3.407785 2.696371 2.679169 2.430097 23 H 2.660862 3.662064 2.489931 2.960794 2.581252 16 17 18 19 20 16 H 0.000000 17 H 1.774341 0.000000 18 H 1.774268 1.754506 0.000000 19 O 2.435063 3.949315 3.800867 0.000000 20 H 3.318006 4.899433 4.637896 0.963398 0.000000 21 H 2.695873 3.937093 4.193993 0.963633 1.533713 22 O 2.727027 2.629000 3.375574 3.021074 3.877708 23 H 2.987621 2.361606 3.554646 3.755952 4.646186 21 22 23 21 H 0.000000 22 O 2.624226 0.000000 23 H 3.282407 0.963176 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9869909 1.6601390 1.4548694 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.2375338077 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 438.2025483603 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15677 LenP2D= 32292. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.31D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001532 -0.000156 0.001441 Rot= 1.000000 0.000230 -0.000199 0.000050 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6967728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 1504 780. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.65D-15 for 1484 613. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -388.117547242 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21501778D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16791 -19.15131 -10.32261 -10.29223 -10.21527 Alpha occ. eigenvalues -- -10.21203 -10.20997 -10.18998 -1.07711 -1.03565 Alpha occ. eigenvalues -- -0.89685 -0.80390 -0.75905 -0.72893 -0.68360 Alpha occ. eigenvalues -- -0.58567 -0.55689 -0.53625 -0.52852 -0.50700 Alpha occ. eigenvalues -- -0.48026 -0.45960 -0.45527 -0.44024 -0.43386 Alpha occ. eigenvalues -- -0.42754 -0.42362 -0.41530 -0.40078 -0.39596 Alpha occ. eigenvalues -- -0.37057 -0.34171 -0.32298 Alpha virt. eigenvalues -- -0.14208 -0.00026 0.02883 0.04449 0.05836 Alpha virt. eigenvalues -- 0.06526 0.07178 0.07991 0.08508 0.09577 Alpha virt. eigenvalues -- 0.11054 0.11232 0.11395 0.12449 0.12914 Alpha virt. eigenvalues -- 0.13335 0.14083 0.14459 0.15433 0.16479 Alpha virt. eigenvalues -- 0.18296 0.19299 0.19903 0.20929 0.22517 Alpha virt. eigenvalues -- 0.23883 0.24296 0.27458 0.28317 0.29318 Alpha virt. eigenvalues -- 0.30236 0.31416 0.32274 0.33268 0.34920 Alpha virt. eigenvalues -- 0.35977 0.37487 0.38168 0.38720 0.39774 Alpha virt. eigenvalues -- 0.39862 0.40969 0.41577 0.41866 0.42742 Alpha virt. eigenvalues -- 0.43262 0.43948 0.44189 0.45250 0.45480 Alpha virt. eigenvalues -- 0.46186 0.47429 0.48169 0.48494 0.48759 Alpha virt. eigenvalues -- 0.49920 0.50485 0.51990 0.53212 0.54428 Alpha virt. eigenvalues -- 0.56051 0.56600 0.59185 0.60741 0.61474 Alpha virt. eigenvalues -- 0.62004 0.65323 0.67518 0.69585 0.70023 Alpha virt. eigenvalues -- 0.70908 0.73330 0.76136 0.77454 0.77866 Alpha virt. eigenvalues -- 0.78559 0.79586 0.81193 0.84537 0.84705 Alpha virt. eigenvalues -- 0.87045 0.87642 0.89396 0.90372 0.90984 Alpha virt. eigenvalues -- 0.92696 0.94521 0.95840 0.96214 0.97349 Alpha virt. eigenvalues -- 0.97876 0.99068 1.00711 1.01500 1.02119 Alpha virt. eigenvalues -- 1.03915 1.05337 1.06532 1.07020 1.08604 Alpha virt. eigenvalues -- 1.09935 1.11062 1.12115 1.13147 1.15442 Alpha virt. eigenvalues -- 1.16712 1.16898 1.19306 1.19875 1.20795 Alpha virt. eigenvalues -- 1.22710 1.24987 1.25522 1.26539 1.27242 Alpha virt. eigenvalues -- 1.27787 1.30986 1.31999 1.33602 1.34736 Alpha virt. eigenvalues -- 1.34783 1.36489 1.39741 1.40095 1.41031 Alpha virt. eigenvalues -- 1.42254 1.42488 1.43876 1.44558 1.45656 Alpha virt. eigenvalues -- 1.46235 1.47472 1.49000 1.49907 1.50903 Alpha virt. eigenvalues -- 1.51540 1.53262 1.53341 1.54875 1.55322 Alpha virt. eigenvalues -- 1.57310 1.58572 1.59552 1.62459 1.64136 Alpha virt. eigenvalues -- 1.67307 1.70366 1.72569 1.75399 1.76136 Alpha virt. eigenvalues -- 1.79603 1.81930 1.84021 1.85921 1.88240 Alpha virt. eigenvalues -- 1.90525 1.92026 1.96282 1.97398 1.97867 Alpha virt. eigenvalues -- 1.98841 2.01458 2.03582 2.05798 2.06482 Alpha virt. eigenvalues -- 2.10402 2.11598 2.15709 2.16555 2.21225 Alpha virt. eigenvalues -- 2.25913 2.28222 2.29996 2.31808 2.33302 Alpha virt. eigenvalues -- 2.38617 2.41607 2.43312 2.43994 2.47714 Alpha virt. eigenvalues -- 2.48501 2.51044 2.52611 2.53930 2.56121 Alpha virt. eigenvalues -- 2.58728 2.59839 2.61198 2.63267 2.64696 Alpha virt. eigenvalues -- 2.68175 2.69040 2.70661 2.70874 2.72920 Alpha virt. eigenvalues -- 2.74844 2.76099 2.76853 2.77894 2.80339 Alpha virt. eigenvalues -- 2.81096 2.82038 2.83933 2.85672 2.86610 Alpha virt. eigenvalues -- 2.88433 2.90018 2.91519 2.92674 2.94690 Alpha virt. eigenvalues -- 2.96170 2.97506 2.98198 2.99157 2.99953 Alpha virt. eigenvalues -- 3.01647 3.02378 3.04092 3.05109 3.06387 Alpha virt. eigenvalues -- 3.07401 3.08735 3.09226 3.10968 3.12251 Alpha virt. eigenvalues -- 3.13705 3.14319 3.17310 3.17392 3.18758 Alpha virt. eigenvalues -- 3.20384 3.21767 3.22844 3.23140 3.26391 Alpha virt. eigenvalues -- 3.27499 3.29541 3.29708 3.30639 3.31024 Alpha virt. eigenvalues -- 3.32746 3.33950 3.34416 3.34902 3.37587 Alpha virt. eigenvalues -- 3.38083 3.39154 3.39899 3.41685 3.41943 Alpha virt. eigenvalues -- 3.43038 3.43887 3.44011 3.45179 3.48913 Alpha virt. eigenvalues -- 3.50148 3.51176 3.52310 3.52934 3.55705 Alpha virt. eigenvalues -- 3.56467 3.57312 3.58890 3.59271 3.61082 Alpha virt. eigenvalues -- 3.63138 3.64685 3.65687 3.68643 3.69676 Alpha virt. eigenvalues -- 3.70664 3.71280 3.71800 3.72603 3.75843 Alpha virt. eigenvalues -- 3.77291 3.79101 3.81756 3.83182 3.85000 Alpha virt. eigenvalues -- 3.86096 3.87559 3.88653 3.90184 3.90713 Alpha virt. eigenvalues -- 3.91831 3.93766 3.94249 3.96170 3.97033 Alpha virt. eigenvalues -- 3.99270 4.00361 4.01595 4.02491 4.03219 Alpha virt. eigenvalues -- 4.03874 4.05265 4.06631 4.07366 4.07654 Alpha virt. eigenvalues -- 4.08694 4.09543 4.10382 4.11085 4.11879 Alpha virt. eigenvalues -- 4.14047 4.14326 4.15282 4.15794 4.16591 Alpha virt. eigenvalues -- 4.18052 4.18664 4.20978 4.21175 4.22527 Alpha virt. eigenvalues -- 4.22629 4.24964 4.27497 4.28182 4.30143 Alpha virt. eigenvalues -- 4.31371 4.36009 4.38098 4.40517 4.42014 Alpha virt. eigenvalues -- 4.42188 4.44725 4.46740 4.47731 4.51233 Alpha virt. eigenvalues -- 4.51853 4.55076 4.56653 4.58392 4.60476 Alpha virt. eigenvalues -- 4.61585 4.63332 4.63637 4.65665 4.67346 Alpha virt. eigenvalues -- 4.69471 4.71429 4.72288 4.73589 4.74861 Alpha virt. eigenvalues -- 4.75660 4.76575 4.77542 4.80106 4.83391 Alpha virt. eigenvalues -- 4.85597 4.89721 4.97554 5.02807 5.05756 Alpha virt. eigenvalues -- 5.07480 5.08837 5.09218 5.12950 5.14209 Alpha virt. eigenvalues -- 5.17150 5.18065 5.21413 5.21890 5.22715 Alpha virt. eigenvalues -- 5.24648 5.25888 5.27952 5.28869 5.31495 Alpha virt. eigenvalues -- 5.32491 5.32561 5.34154 5.34863 5.36437 Alpha virt. eigenvalues -- 5.37174 5.37700 5.38404 5.40740 5.43591 Alpha virt. eigenvalues -- 5.46318 5.49806 5.53477 5.54012 5.56501 Alpha virt. eigenvalues -- 5.58848 5.62145 5.62214 5.63387 5.64235 Alpha virt. eigenvalues -- 5.66169 5.66807 5.69099 5.70936 5.74416 Alpha virt. eigenvalues -- 5.79539 5.91741 6.05591 6.10411 6.40243 Alpha virt. eigenvalues -- 6.45343 6.48302 6.54675 6.57181 6.61475 Alpha virt. eigenvalues -- 6.66980 6.72790 6.73479 6.76155 6.88164 Alpha virt. eigenvalues -- 6.93578 7.07422 7.37090 7.38394 7.39390 Alpha virt. eigenvalues -- 7.47625 7.69936 22.73570 22.82918 23.55735 Alpha virt. eigenvalues -- 23.58642 23.76015 23.77705 43.77707 44.30290 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.277531 0.240770 0.304472 -0.023864 -0.021453 -0.040956 2 C 0.240770 4.755410 -0.026965 0.001366 0.000962 0.006762 3 C 0.304472 -0.026965 4.796144 0.406369 0.381041 0.427221 4 H -0.023864 0.001366 0.406369 0.509954 -0.009611 -0.018681 5 H -0.021453 0.000962 0.381041 -0.009611 0.498874 -0.012252 6 H -0.040956 0.006762 0.427221 -0.018681 -0.012252 0.523777 7 C 0.285154 -0.027661 -0.039756 -0.006966 -0.005781 0.005105 8 H -0.029229 -0.007921 0.004459 0.000032 -0.000067 -0.000204 9 H -0.028950 0.002941 -0.003800 0.000872 -0.002358 0.000120 10 H -0.031061 0.003001 -0.009169 0.001304 0.001203 0.000029 11 C -0.021638 0.310800 -0.009068 -0.001807 0.001802 -0.002809 12 H -0.001928 -0.027660 -0.006479 0.000049 0.000086 0.000214 13 H 0.012134 -0.033750 0.000418 0.000076 -0.000047 -0.000019 14 H -0.004182 -0.030073 0.001394 0.000133 -0.000081 0.000066 15 C -0.056413 0.326871 -0.010193 0.000414 -0.000607 -0.005755 16 H -0.003626 -0.041194 -0.000757 -0.000027 0.000360 -0.000176 17 H 0.014723 -0.030462 0.000444 0.000018 0.000002 0.000156 18 H -0.013211 -0.016859 -0.002335 0.000098 0.000452 -0.001336 19 O -0.002871 0.022352 -0.015244 0.000538 0.008670 0.000095 20 H 0.000097 -0.003522 0.000542 -0.000056 -0.000825 -0.000007 21 H -0.003602 -0.005445 0.002118 -0.000084 -0.000566 -0.000014 22 O -0.087308 0.267120 -0.000312 -0.000091 0.000038 0.000057 23 H 0.011502 -0.029826 -0.000397 0.000022 0.000008 -0.000027 7 8 9 10 11 12 1 C 0.285154 -0.029229 -0.028950 -0.031061 -0.021638 -0.001928 2 C -0.027661 -0.007921 0.002941 0.003001 0.310800 -0.027660 3 C -0.039756 0.004459 -0.003800 -0.009169 -0.009068 -0.006479 4 H -0.006966 0.000032 0.000872 0.001304 -0.001807 0.000049 5 H -0.005781 -0.000067 -0.002358 0.001203 0.001802 0.000086 6 H 0.005105 -0.000204 0.000120 0.000029 -0.002809 0.000214 7 C 4.817051 0.418030 0.384770 0.403676 -0.001659 0.001979 8 H 0.418030 0.510280 -0.013605 -0.018160 -0.002199 0.000252 9 H 0.384770 -0.013605 0.504364 -0.007220 0.001049 -0.000037 10 H 0.403676 -0.018160 -0.007220 0.512579 -0.001425 0.000130 11 C -0.001659 -0.002199 0.001049 -0.001425 4.899490 0.404121 12 H 0.001979 0.000252 -0.000037 0.000130 0.404121 0.528361 13 H -0.000338 -0.000090 -0.000030 0.000075 0.393415 -0.015841 14 H -0.005288 0.001379 0.000107 -0.000465 0.410732 -0.009874 15 C 0.004331 0.000875 0.000392 -0.000109 -0.026950 -0.005675 16 H 0.000614 0.000021 -0.000159 -0.000086 0.006203 -0.000191 17 H -0.000619 -0.000033 0.000011 0.000015 -0.009544 0.000672 18 H -0.000355 -0.000142 -0.000029 -0.000057 -0.005960 -0.001130 19 O -0.005476 -0.001425 0.012556 0.001650 0.001146 -0.000036 20 H 0.000343 -0.000015 0.000844 -0.000013 -0.000076 0.000001 21 H 0.000521 -0.000024 -0.000049 -0.000030 0.000068 -0.000026 22 O -0.007961 0.016266 -0.000286 0.001076 -0.032301 0.004857 23 H -0.000338 -0.000926 0.000073 -0.000008 -0.005617 0.000326 13 14 15 16 17 18 1 C 0.012134 -0.004182 -0.056413 -0.003626 0.014723 -0.013211 2 C -0.033750 -0.030073 0.326871 -0.041194 -0.030462 -0.016859 3 C 0.000418 0.001394 -0.010193 -0.000757 0.000444 -0.002335 4 H 0.000076 0.000133 0.000414 -0.000027 0.000018 0.000098 5 H -0.000047 -0.000081 -0.000607 0.000360 0.000002 0.000452 6 H -0.000019 0.000066 -0.005755 -0.000176 0.000156 -0.001336 7 C -0.000338 -0.005288 0.004331 0.000614 -0.000619 -0.000355 8 H -0.000090 0.001379 0.000875 0.000021 -0.000033 -0.000142 9 H -0.000030 0.000107 0.000392 -0.000159 0.000011 -0.000029 10 H 0.000075 -0.000465 -0.000109 -0.000086 0.000015 -0.000057 11 C 0.393415 0.410732 -0.026950 0.006203 -0.009544 -0.005960 12 H -0.015841 -0.009874 -0.005675 -0.000191 0.000672 -0.001130 13 H 0.543820 -0.017745 -0.011468 0.000032 0.002867 0.000477 14 H -0.017745 0.503461 0.006495 -0.000257 0.000007 -0.000234 15 C -0.011468 0.006495 4.891033 0.407499 0.396653 0.397258 16 H 0.000032 -0.000257 0.407499 0.531040 -0.017720 -0.015246 17 H 0.002867 0.000007 0.396653 -0.017720 0.559284 -0.018983 18 H 0.000477 -0.000234 0.397258 -0.015246 -0.018983 0.578688 19 O -0.000014 -0.000052 -0.029031 0.023559 0.000609 0.000477 20 H 0.000002 0.000000 0.002243 -0.001123 -0.000029 -0.000024 21 H -0.000003 -0.000002 0.003031 -0.001826 -0.000190 0.000043 22 O -0.001720 0.002782 -0.021644 -0.000305 -0.003548 0.005621 23 H 0.003005 -0.000477 -0.005084 -0.000709 0.003250 0.000376 19 20 21 22 23 1 C -0.002871 0.000097 -0.003602 -0.087308 0.011502 2 C 0.022352 -0.003522 -0.005445 0.267120 -0.029826 3 C -0.015244 0.000542 0.002118 -0.000312 -0.000397 4 H 0.000538 -0.000056 -0.000084 -0.000091 0.000022 5 H 0.008670 -0.000825 -0.000566 0.000038 0.000008 6 H 0.000095 -0.000007 -0.000014 0.000057 -0.000027 7 C -0.005476 0.000343 0.000521 -0.007961 -0.000338 8 H -0.001425 -0.000015 -0.000024 0.016266 -0.000926 9 H 0.012556 0.000844 -0.000049 -0.000286 0.000073 10 H 0.001650 -0.000013 -0.000030 0.001076 -0.000008 11 C 0.001146 -0.000076 0.000068 -0.032301 -0.005617 12 H -0.000036 0.000001 -0.000026 0.004857 0.000326 13 H -0.000014 0.000002 -0.000003 -0.001720 0.003005 14 H -0.000052 0.000000 -0.000002 0.002782 -0.000477 15 C -0.029031 0.002243 0.003031 -0.021644 -0.005084 16 H 0.023559 -0.001123 -0.001826 -0.000305 -0.000709 17 H 0.000609 -0.000029 -0.000190 -0.003548 0.003250 18 H 0.000477 -0.000024 0.000043 0.005621 0.000376 19 O 7.785606 0.306907 0.301519 -0.006346 0.000171 20 H 0.306907 0.487070 -0.011033 0.000278 0.000010 21 H 0.301519 -0.011033 0.468679 0.011315 -0.000461 22 O -0.006346 0.000278 0.011315 7.903242 0.328723 23 H 0.000171 0.000010 -0.000461 0.328723 0.477667 Mulliken charges: 1 1 C 0.223908 2 C 0.342982 3 C -0.200146 4 H 0.139940 5 H 0.160147 6 H 0.118633 7 C -0.219376 8 H 0.122446 9 H 0.148424 10 H 0.143064 11 C -0.307776 12 H 0.127830 13 H 0.124745 14 H 0.142176 15 C -0.264166 16 H 0.114073 17 H 0.102415 18 H 0.092409 19 O -0.405359 20 H 0.218386 21 H 0.236061 22 O -0.379552 23 H 0.218737 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223908 2 C 0.342982 3 C 0.218574 7 C 0.194558 11 C 0.086975 15 C 0.044731 19 O 0.049087 22 O -0.160814 Electronic spatial extent (au): = 1082.3024 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3325 Y= 1.7479 Z= -0.4752 Tot= 1.8416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2360 YY= -35.7007 ZZ= -44.1369 XY= -5.0879 XZ= 2.1458 YZ= 2.6370 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4552 YY= 1.9905 ZZ= -6.4457 XY= -5.0879 XZ= 2.1458 YZ= 2.6370 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.4213 YYY= 7.7757 ZZZ= 13.2386 XYY= 5.6499 XXY= 5.3906 XXZ= -6.3018 XZZ= 1.5069 YZZ= 5.6005 YYZ= -4.5285 XYZ= -0.5604 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.6403 YYYY= -400.5600 ZZZZ= -325.0973 XXXY= 2.7978 XXXZ= 20.5725 YYYX= 10.4454 YYYZ= 24.4082 ZZZX= 2.8662 ZZZY= 10.8612 XXYY= -155.1475 XXZZ= -134.9753 YYZZ= -113.2436 XXYZ= 14.0631 YYXZ= -2.4442 ZZXY= 4.0632 N-N= 4.382025483603D+02 E-N=-1.769709758279D+03 KE= 3.860710555791D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.523 -10.913 120.673 -0.377 3.326 112.768 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15677 LenP2D= 32292. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000056375 0.000007405 0.000025887 2 6 -0.000018095 0.000012577 0.000023389 3 6 -0.000098241 0.000087004 0.000111036 4 1 -0.000256877 -0.000051729 -0.000015864 5 1 0.000184282 -0.000200306 0.000102518 6 1 0.000099460 0.000186607 -0.000140038 7 6 -0.000061766 0.000012578 -0.000004111 8 1 -0.000128298 -0.000023164 0.000020368 9 1 -0.000000840 0.000114057 0.000044474 10 1 0.000036997 -0.000051279 -0.000030521 11 6 0.000016139 -0.000063074 -0.000004631 12 1 0.000003513 -0.000216423 -0.000009433 13 1 -0.000098845 -0.000003058 -0.000153587 14 1 -0.000028228 0.000027896 0.000105729 15 6 -0.000029344 0.000026721 0.000035034 16 1 -0.000029747 0.000034421 0.000057002 17 1 -0.000042057 0.000013663 0.000041376 18 1 -0.000019118 0.000031369 0.000028165 19 8 -0.000447602 0.000157310 -0.000163997 20 1 0.000705447 -0.000214929 -0.000341668 21 1 0.000296613 0.000054807 0.000289249 22 8 0.000007669 -0.000157219 0.000025388 23 1 -0.000034686 0.000214768 -0.000045766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705447 RMS 0.000150697 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 89 Step number 1 out of a maximum of 40 Point Number: 19 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09962 NET REACTION COORDINATE UP TO THIS POINT = 1.89729 # OF POINTS ALONG THE PATH = 89 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.057850 0.708890 -0.038853 2 6 0 0.476187 -0.651975 -0.172438 3 6 0 -0.134408 1.359178 1.269257 4 1 0 0.199177 2.394263 1.220798 5 1 0 -1.207410 1.391374 1.501879 6 1 0 0.358974 0.817961 2.067389 7 6 0 -0.369987 1.496973 -1.234024 8 1 0 -0.124087 0.985931 -2.156248 9 1 0 -1.448365 1.684851 -1.213535 10 1 0 0.101607 2.478619 -1.168504 11 6 0 2.015053 -0.272982 -0.258438 12 1 0 2.373250 0.217156 0.642155 13 1 0 2.526111 -1.229940 -0.361682 14 1 0 2.221894 0.339514 -1.131188 15 6 0 0.242975 -1.614471 0.990512 16 1 0 -0.821409 -1.780832 1.125132 17 1 0 0.728026 -2.559065 0.749084 18 1 0 0.674320 -1.252914 1.919591 19 8 0 -2.499772 -0.420158 0.014066 20 1 0 -3.326871 0.072630 -0.015936 21 1 0 -2.473239 -0.929294 -0.803809 22 8 0 0.041195 -1.202786 -1.396012 23 1 0 0.504629 -2.032922 -1.549195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.467990 0.000000 3 C 1.462835 2.548734 0.000000 4 H 2.119732 3.361162 1.088590 0.000000 5 H 2.039884 3.132589 1.098400 1.750223 0.000000 6 H 2.149859 2.681656 1.083216 1.796380 1.761296 7 C 1.465244 2.541841 2.518115 2.674926 2.863145 8 H 2.136470 2.641697 3.445795 3.673192 3.836648 9 H 2.065408 3.201334 2.827862 3.023845 2.741836 10 H 2.105583 3.306520 2.692866 2.392781 3.166476 11 C 2.304174 1.587180 3.101287 3.549611 4.031509 12 H 2.572124 2.240045 2.825919 3.130689 3.865105 13 H 3.246557 2.138233 4.054855 4.588432 4.927811 14 H 2.554773 2.224802 3.514826 3.720915 4.449671 15 C 2.558924 1.527495 3.010432 4.015581 3.376420 16 H 2.852473 2.154475 3.217516 4.299089 3.217737 17 H 3.452242 2.132983 4.045615 5.003764 4.463024 18 H 2.867097 2.185628 2.810693 3.743791 3.272254 19 O 2.690824 2.990795 3.215041 4.081849 2.676834 20 H 3.330443 3.874635 3.674064 4.399149 2.921466 21 H 3.017103 3.028969 3.873608 4.720898 3.507709 22 O 2.346529 1.410583 3.701101 4.451001 4.084906 23 H 3.180417 1.950200 4.456274 5.231264 4.895501 6 7 8 9 10 6 H 0.000000 7 C 3.448445 0.000000 8 H 4.254489 1.082649 0.000000 9 H 3.844794 1.094814 1.769438 0.000000 10 H 3.646235 1.091019 1.804077 1.741985 0.000000 11 C 3.056506 3.126168 3.124494 4.091526 3.472867 12 H 2.539599 3.561366 3.828677 4.494714 3.681448 13 H 3.845876 4.072397 3.892826 5.001811 4.503619 14 H 3.732328 2.840446 2.640498 3.909925 3.012105 15 C 2.662676 3.873676 4.098649 4.313233 4.629764 16 H 3.005808 4.063670 4.348413 4.227694 4.925003 17 H 3.643958 4.646482 4.661979 5.157458 5.426583 18 H 2.099955 4.312510 4.718299 4.790901 4.877363 19 O 3.731153 3.125556 3.511585 2.653963 4.070449 20 H 4.298979 3.500808 3.958899 2.749961 4.344153 21 H 4.395238 3.239680 3.318990 2.837603 4.286806 22 O 4.022381 2.735691 2.322877 3.254310 3.688923 23 H 4.607432 3.650266 3.142812 4.212919 4.545476 11 12 13 14 15 11 C 0.000000 12 H 1.086098 0.000000 13 H 1.089774 1.767807 0.000000 14 H 1.086106 1.783992 1.774224 0.000000 15 C 2.549456 2.830951 2.681231 3.497969 0.000000 16 H 3.497627 3.798825 3.704050 4.341491 1.085685 17 H 2.810287 3.228870 2.496694 3.764149 1.088954 18 H 2.738913 2.584437 2.938344 3.773336 1.086264 19 O 4.525435 4.954494 5.104549 4.917604 3.146822 20 H 5.358583 5.739804 6.006132 5.666022 4.074684 21 H 4.568691 5.185906 5.027859 4.874559 3.326692 22 O 2.460635 3.407175 2.691724 2.684077 2.430164 23 H 2.654209 3.654670 2.478176 2.958409 2.587214 16 17 18 19 20 16 H 0.000000 17 H 1.774206 0.000000 18 H 1.773997 1.754708 0.000000 19 O 2.429569 3.941301 3.794649 0.000000 20 H 3.318840 4.894207 4.638195 0.963241 0.000000 21 H 2.678521 3.913532 4.174777 0.963765 1.534041 22 O 2.726608 2.629195 3.375883 3.009541 3.856834 23 H 2.995656 2.368295 3.559450 3.751161 4.632993 21 22 23 21 H 0.000000 22 O 2.597669 0.000000 23 H 3.262099 0.962996 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9881399 1.6639871 1.4585730 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.4697345270 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 438.4347046487 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15680 LenP2D= 32297. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.30D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001590 0.000029 0.001241 Rot= 1.000000 0.000180 -0.000090 0.000073 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6949452. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1477 838. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 1374 1280. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -388.117621745 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20691714D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15680 LenP2D= 32297. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.60D-01 1.81D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.62D-02 1.94D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.90D-04 3.00D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.42D-07 9.09D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.12D-09 2.76D-06. 51 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.29D-12 1.32D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.64D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16795 -19.15166 -10.32279 -10.29216 -10.21529 Alpha occ. eigenvalues -- -10.21186 -10.21003 -10.18990 -1.07711 -1.03601 Alpha occ. eigenvalues -- -0.89675 -0.80395 -0.75906 -0.72886 -0.68361 Alpha occ. eigenvalues -- -0.58563 -0.55743 -0.53627 -0.52847 -0.50701 Alpha occ. eigenvalues -- -0.48030 -0.45978 -0.45500 -0.44033 -0.43393 Alpha occ. eigenvalues -- -0.42760 -0.42356 -0.41539 -0.40069 -0.39596 Alpha occ. eigenvalues -- -0.37061 -0.34205 -0.32314 Alpha virt. eigenvalues -- -0.14221 -0.00027 0.02894 0.04459 0.05819 Alpha virt. eigenvalues -- 0.06515 0.07187 0.08009 0.08507 0.09587 Alpha virt. eigenvalues -- 0.11060 0.11266 0.11361 0.12443 0.12968 Alpha virt. eigenvalues -- 0.13362 0.14083 0.14470 0.15384 0.16494 Alpha virt. eigenvalues -- 0.18286 0.19342 0.19897 0.20938 0.22452 Alpha virt. eigenvalues -- 0.23924 0.24314 0.27427 0.28324 0.29341 Alpha virt. eigenvalues -- 0.30228 0.31418 0.32306 0.33250 0.34947 Alpha virt. eigenvalues -- 0.35914 0.37477 0.38178 0.38693 0.39761 Alpha virt. eigenvalues -- 0.39882 0.41006 0.41578 0.41846 0.42723 Alpha virt. eigenvalues -- 0.43237 0.43947 0.44221 0.45225 0.45482 Alpha virt. eigenvalues -- 0.46196 0.47431 0.48107 0.48551 0.48756 Alpha virt. eigenvalues -- 0.49902 0.50504 0.52033 0.53205 0.54446 Alpha virt. eigenvalues -- 0.55971 0.56510 0.59227 0.60823 0.61518 Alpha virt. eigenvalues -- 0.62124 0.65448 0.67664 0.69461 0.70068 Alpha virt. eigenvalues -- 0.70968 0.73387 0.76091 0.77477 0.77807 Alpha virt. eigenvalues -- 0.78680 0.79583 0.81144 0.84574 0.84711 Alpha virt. eigenvalues -- 0.87124 0.87759 0.89441 0.90348 0.90893 Alpha virt. eigenvalues -- 0.92727 0.94514 0.95811 0.96207 0.97284 Alpha virt. eigenvalues -- 0.97865 0.99134 1.00711 1.01600 1.02098 Alpha virt. eigenvalues -- 1.03868 1.05405 1.06534 1.07050 1.08676 Alpha virt. eigenvalues -- 1.09910 1.11093 1.12304 1.13101 1.15597 Alpha virt. eigenvalues -- 1.16829 1.16866 1.19237 1.19847 1.20840 Alpha virt. eigenvalues -- 1.22789 1.24996 1.25547 1.26479 1.27268 Alpha virt. eigenvalues -- 1.27849 1.31014 1.32013 1.33602 1.34644 Alpha virt. eigenvalues -- 1.34836 1.36535 1.39673 1.40016 1.40966 Alpha virt. eigenvalues -- 1.42277 1.42509 1.43852 1.44579 1.45673 Alpha virt. eigenvalues -- 1.46314 1.47541 1.49070 1.50041 1.50851 Alpha virt. eigenvalues -- 1.51519 1.53344 1.53364 1.54899 1.55359 Alpha virt. eigenvalues -- 1.57130 1.58501 1.59630 1.62612 1.64194 Alpha virt. eigenvalues -- 1.67406 1.70106 1.72479 1.75380 1.76145 Alpha virt. eigenvalues -- 1.79606 1.82109 1.84124 1.85965 1.88380 Alpha virt. eigenvalues -- 1.90593 1.92128 1.96262 1.97208 1.97970 Alpha virt. eigenvalues -- 1.98874 2.01583 2.03646 2.05912 2.06623 Alpha virt. eigenvalues -- 2.10411 2.11641 2.15723 2.16453 2.21211 Alpha virt. eigenvalues -- 2.25898 2.28542 2.29936 2.31731 2.33179 Alpha virt. eigenvalues -- 2.38792 2.41677 2.43351 2.44043 2.47595 Alpha virt. eigenvalues -- 2.48329 2.51094 2.52612 2.54161 2.56136 Alpha virt. eigenvalues -- 2.58827 2.59970 2.61206 2.63410 2.64915 Alpha virt. eigenvalues -- 2.68220 2.69208 2.70573 2.70973 2.72947 Alpha virt. eigenvalues -- 2.74817 2.75979 2.76836 2.77902 2.80336 Alpha virt. eigenvalues -- 2.81091 2.82104 2.83980 2.85688 2.86542 Alpha virt. eigenvalues -- 2.88498 2.89984 2.91508 2.92552 2.94748 Alpha virt. eigenvalues -- 2.96154 2.97483 2.98308 2.99117 3.00113 Alpha virt. eigenvalues -- 3.01676 3.02367 3.04075 3.05184 3.06333 Alpha virt. eigenvalues -- 3.07407 3.08711 3.09112 3.10878 3.12340 Alpha virt. eigenvalues -- 3.13664 3.14336 3.17301 3.17714 3.18726 Alpha virt. eigenvalues -- 3.20446 3.21654 3.22806 3.23129 3.26424 Alpha virt. eigenvalues -- 3.27519 3.29514 3.29789 3.30709 3.31028 Alpha virt. eigenvalues -- 3.32768 3.33947 3.34477 3.34914 3.37681 Alpha virt. eigenvalues -- 3.38145 3.39265 3.39881 3.41757 3.41910 Alpha virt. eigenvalues -- 3.43193 3.43693 3.44111 3.45100 3.48896 Alpha virt. eigenvalues -- 3.50152 3.51231 3.52260 3.52927 3.55700 Alpha virt. eigenvalues -- 3.56529 3.57440 3.58922 3.59411 3.61043 Alpha virt. eigenvalues -- 3.63159 3.64824 3.65737 3.68659 3.69759 Alpha virt. eigenvalues -- 3.70671 3.71409 3.71910 3.72570 3.76051 Alpha virt. eigenvalues -- 3.77375 3.79266 3.81830 3.83088 3.85276 Alpha virt. eigenvalues -- 3.86087 3.87564 3.88586 3.90239 3.90684 Alpha virt. eigenvalues -- 3.91692 3.93767 3.94204 3.96214 3.97221 Alpha virt. eigenvalues -- 3.99226 4.00406 4.01599 4.02610 4.03198 Alpha virt. eigenvalues -- 4.03990 4.05295 4.06421 4.07448 4.07799 Alpha virt. eigenvalues -- 4.08789 4.09570 4.10394 4.11041 4.11987 Alpha virt. eigenvalues -- 4.14108 4.14286 4.15200 4.15717 4.16668 Alpha virt. eigenvalues -- 4.18062 4.18753 4.20858 4.21227 4.22466 Alpha virt. eigenvalues -- 4.22773 4.24957 4.27554 4.28368 4.30065 Alpha virt. eigenvalues -- 4.31397 4.35984 4.38252 4.40527 4.41866 Alpha virt. eigenvalues -- 4.42183 4.44703 4.46763 4.47924 4.51405 Alpha virt. eigenvalues -- 4.51841 4.55213 4.56616 4.58377 4.60685 Alpha virt. eigenvalues -- 4.61666 4.63323 4.63696 4.65641 4.67275 Alpha virt. eigenvalues -- 4.69693 4.71493 4.72211 4.73696 4.74861 Alpha virt. eigenvalues -- 4.75636 4.76671 4.77493 4.80063 4.83407 Alpha virt. eigenvalues -- 4.85614 4.89710 4.97491 5.02817 5.05794 Alpha virt. eigenvalues -- 5.07389 5.08861 5.09287 5.12973 5.14084 Alpha virt. eigenvalues -- 5.17082 5.17974 5.21405 5.21864 5.22669 Alpha virt. eigenvalues -- 5.24668 5.25795 5.27863 5.28844 5.31612 Alpha virt. eigenvalues -- 5.32584 5.32679 5.34170 5.34912 5.36549 Alpha virt. eigenvalues -- 5.37129 5.37688 5.38345 5.40904 5.43785 Alpha virt. eigenvalues -- 5.46307 5.50055 5.53266 5.53929 5.56449 Alpha virt. eigenvalues -- 5.58836 5.62066 5.62285 5.63402 5.64156 Alpha virt. eigenvalues -- 5.66189 5.66831 5.68856 5.70927 5.74455 Alpha virt. eigenvalues -- 5.79479 5.91763 6.05544 6.10435 6.40246 Alpha virt. eigenvalues -- 6.45545 6.48297 6.54646 6.57197 6.61518 Alpha virt. eigenvalues -- 6.67095 6.72823 6.73523 6.76276 6.88305 Alpha virt. eigenvalues -- 6.93659 7.07429 7.37135 7.38390 7.39433 Alpha virt. eigenvalues -- 7.47606 7.70208 22.73608 22.82910 23.55656 Alpha virt. eigenvalues -- 23.58676 23.76073 23.77513 43.77751 44.30338 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.275221 0.242907 0.304327 -0.024127 -0.021099 -0.041074 2 C 0.242907 4.755409 -0.027170 0.001622 0.000615 0.006878 3 C 0.304327 -0.027170 4.796495 0.406552 0.380884 0.427085 4 H -0.024127 0.001622 0.406552 0.510326 -0.009625 -0.018697 5 H -0.021099 0.000615 0.380884 -0.009625 0.498419 -0.012110 6 H -0.041074 0.006878 0.427085 -0.018697 -0.012110 0.523590 7 C 0.284673 -0.027547 -0.039681 -0.006825 -0.005794 0.005087 8 H -0.029635 -0.007738 0.004450 0.000035 -0.000072 -0.000204 9 H -0.028653 0.002937 -0.003625 0.000846 -0.002358 0.000129 10 H -0.031070 0.002883 -0.009217 0.001266 0.001203 0.000022 11 C -0.021410 0.310218 -0.009185 -0.001729 0.001797 -0.002838 12 H -0.002418 -0.027150 -0.006400 0.000062 0.000081 0.000223 13 H 0.012126 -0.033627 0.000433 0.000074 -0.000047 -0.000018 14 H -0.004050 -0.030424 0.001375 0.000123 -0.000080 0.000071 15 C -0.056160 0.326931 -0.009817 0.000402 -0.000679 -0.005844 16 H -0.003669 -0.040901 -0.000906 -0.000028 0.000391 -0.000156 17 H 0.014709 -0.030470 0.000432 0.000018 0.000005 0.000153 18 H -0.013160 -0.016822 -0.002311 0.000104 0.000442 -0.001338 19 O -0.002696 0.022664 -0.015730 0.000539 0.008776 0.000143 20 H 0.000036 -0.003619 0.000624 -0.000056 -0.000850 -0.000010 21 H -0.003740 -0.005803 0.002221 -0.000086 -0.000582 -0.000018 22 O -0.086780 0.265603 -0.000263 -0.000092 0.000036 0.000057 23 H 0.011175 -0.029191 -0.000404 0.000022 0.000008 -0.000027 7 8 9 10 11 12 1 C 0.284673 -0.029635 -0.028653 -0.031070 -0.021410 -0.002418 2 C -0.027547 -0.007738 0.002937 0.002883 0.310218 -0.027150 3 C -0.039681 0.004450 -0.003625 -0.009217 -0.009185 -0.006400 4 H -0.006825 0.000035 0.000846 0.001266 -0.001729 0.000062 5 H -0.005794 -0.000072 -0.002358 0.001203 0.001797 0.000081 6 H 0.005087 -0.000204 0.000129 0.000022 -0.002838 0.000223 7 C 4.816599 0.418299 0.385155 0.403393 -0.001723 0.002048 8 H 0.418299 0.510071 -0.013653 -0.018162 -0.002083 0.000239 9 H 0.385155 -0.013653 0.504305 -0.007228 0.001037 -0.000038 10 H 0.403393 -0.018162 -0.007228 0.512492 -0.001390 0.000132 11 C -0.001723 -0.002083 0.001037 -0.001390 4.898769 0.404363 12 H 0.002048 0.000239 -0.000038 0.000132 0.404363 0.528722 13 H -0.000352 -0.000095 -0.000029 0.000074 0.393578 -0.015907 14 H -0.005262 0.001363 0.000112 -0.000493 0.410940 -0.009975 15 C 0.004310 0.000883 0.000351 -0.000106 -0.027113 -0.005690 16 H 0.000595 0.000023 -0.000144 -0.000087 0.006193 -0.000184 17 H -0.000615 -0.000034 0.000012 0.000015 -0.009520 0.000654 18 H -0.000376 -0.000142 -0.000027 -0.000057 -0.006174 -0.001120 19 O -0.004706 -0.001479 0.011857 0.001684 0.001181 -0.000036 20 H 0.000401 -0.000017 0.000830 -0.000012 -0.000077 0.000001 21 H 0.000600 -0.000031 -0.000070 -0.000031 0.000069 -0.000028 22 O -0.008505 0.016459 -0.000271 0.001083 -0.032187 0.004834 23 H -0.000251 -0.000950 0.000069 -0.000007 -0.005830 0.000334 13 14 15 16 17 18 1 C 0.012126 -0.004050 -0.056160 -0.003669 0.014709 -0.013160 2 C -0.033627 -0.030424 0.326931 -0.040901 -0.030470 -0.016822 3 C 0.000433 0.001375 -0.009817 -0.000906 0.000432 -0.002311 4 H 0.000074 0.000123 0.000402 -0.000028 0.000018 0.000104 5 H -0.000047 -0.000080 -0.000679 0.000391 0.000005 0.000442 6 H -0.000018 0.000071 -0.005844 -0.000156 0.000153 -0.001338 7 C -0.000352 -0.005262 0.004310 0.000595 -0.000615 -0.000376 8 H -0.000095 0.001363 0.000883 0.000023 -0.000034 -0.000142 9 H -0.000029 0.000112 0.000351 -0.000144 0.000012 -0.000027 10 H 0.000074 -0.000493 -0.000106 -0.000087 0.000015 -0.000057 11 C 0.393578 0.410940 -0.027113 0.006193 -0.009520 -0.006174 12 H -0.015907 -0.009975 -0.005690 -0.000184 0.000654 -0.001120 13 H 0.544191 -0.017748 -0.011567 0.000032 0.002861 0.000519 14 H -0.017748 0.503649 0.006517 -0.000258 0.000005 -0.000235 15 C -0.011567 0.006517 4.890157 0.407663 0.396702 0.397330 16 H 0.000032 -0.000258 0.407663 0.531171 -0.017688 -0.015309 17 H 0.002861 0.000005 0.396702 -0.017688 0.559017 -0.018914 18 H 0.000519 -0.000235 0.397330 -0.015309 -0.018914 0.578808 19 O -0.000015 -0.000053 -0.029072 0.023314 0.000614 0.000471 20 H 0.000002 0.000000 0.002262 -0.001115 -0.000029 -0.000024 21 H -0.000003 -0.000002 0.003125 -0.001862 -0.000197 0.000047 22 O -0.001807 0.002746 -0.021656 -0.000318 -0.003459 0.005635 23 H 0.003092 -0.000470 -0.004946 -0.000705 0.003193 0.000366 19 20 21 22 23 1 C -0.002696 0.000036 -0.003740 -0.086780 0.011175 2 C 0.022664 -0.003619 -0.005803 0.265603 -0.029191 3 C -0.015730 0.000624 0.002221 -0.000263 -0.000404 4 H 0.000539 -0.000056 -0.000086 -0.000092 0.000022 5 H 0.008776 -0.000850 -0.000582 0.000036 0.000008 6 H 0.000143 -0.000010 -0.000018 0.000057 -0.000027 7 C -0.004706 0.000401 0.000600 -0.008505 -0.000251 8 H -0.001479 -0.000017 -0.000031 0.016459 -0.000950 9 H 0.011857 0.000830 -0.000070 -0.000271 0.000069 10 H 0.001684 -0.000012 -0.000031 0.001083 -0.000007 11 C 0.001181 -0.000077 0.000069 -0.032187 -0.005830 12 H -0.000036 0.000001 -0.000028 0.004834 0.000334 13 H -0.000015 0.000002 -0.000003 -0.001807 0.003092 14 H -0.000053 0.000000 -0.000002 0.002746 -0.000470 15 C -0.029072 0.002262 0.003125 -0.021656 -0.004946 16 H 0.023314 -0.001115 -0.001862 -0.000318 -0.000705 17 H 0.000614 -0.000029 -0.000197 -0.003459 0.003193 18 H 0.000471 -0.000024 0.000047 0.005635 0.000366 19 O 7.786242 0.306846 0.301086 -0.006832 0.000191 20 H 0.306846 0.486797 -0.010928 0.000286 0.000010 21 H 0.301086 -0.010928 0.468618 0.011953 -0.000492 22 O -0.006832 0.000286 0.011953 7.904953 0.328554 23 H 0.000191 0.000010 -0.000492 0.328554 0.477596 Mulliken charges: 1 1 C 0.224567 2 C 0.341797 3 C -0.200168 4 H 0.139273 5 H 0.160638 6 H 0.118898 7 C -0.219522 8 H 0.122471 9 H 0.148456 10 H 0.143614 11 C -0.306886 12 H 0.127254 13 H 0.124235 14 H 0.142149 15 C -0.263982 16 H 0.113949 17 H 0.102536 18 H 0.092286 19 O -0.404990 20 H 0.218642 21 H 0.236152 22 O -0.380031 23 H 0.218663 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224567 2 C 0.341797 3 C 0.218641 7 C 0.195019 11 C 0.086752 15 C 0.044788 19 O 0.049804 22 O -0.161367 APT charges: 1 1 C 0.254720 2 C 0.127905 3 C -0.974940 4 H 0.505734 5 H 0.385438 6 H 0.328631 7 C -1.031966 8 H 0.346391 9 H 0.400871 10 H 0.491591 11 C -1.056667 12 H 0.336373 13 H 0.454825 14 H 0.372385 15 C -0.985779 16 H 0.274176 17 H 0.458175 18 H 0.318254 19 O -1.029186 20 H 0.700213 21 H 0.376317 22 O -0.708221 23 H 0.654760 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.254720 2 C 0.127905 3 C 0.244863 7 C 0.206887 11 C 0.106917 15 C 0.064826 19 O 0.047344 22 O -0.053461 Electronic spatial extent (au): = 1080.5900 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3080 Y= 1.7627 Z= -0.5097 Tot= 1.8606 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4344 YY= -35.7169 ZZ= -44.1099 XY= -5.1559 XZ= 2.1933 YZ= 2.6315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3193 YY= 2.0368 ZZ= -6.3562 XY= -5.1559 XZ= 2.1933 YZ= 2.6315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.4300 YYY= 7.9250 ZZZ= 13.0906 XYY= 5.6325 XXY= 5.5840 XXZ= -6.6022 XZZ= 1.6730 YZZ= 5.5730 YYZ= -4.6140 XYZ= -0.4585 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -356.4847 YYYY= -400.8679 ZZZZ= -325.0204 XXXY= 2.2738 XXXZ= 21.2963 YYYX= 10.6388 YYYZ= 24.2272 ZZZX= 2.5823 ZZZY= 11.0827 XXYY= -154.7953 XXZZ= -134.8004 YYZZ= -113.2342 XXYZ= 13.8281 YYXZ= -2.6372 ZZXY= 3.9862 N-N= 4.384347046487D+02 E-N=-1.770163031825D+03 KE= 3.860716180306D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.603 -10.759 120.643 -0.408 3.258 112.799 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15680 LenP2D= 32297. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000060039 0.000009712 0.000022010 2 6 -0.000010747 0.000005639 0.000019985 3 6 -0.000120060 0.000086088 0.000134493 4 1 -0.000269521 -0.000083632 0.000000739 5 1 0.000220456 -0.000213451 0.000096078 6 1 0.000081284 0.000193262 -0.000152442 7 6 -0.000073142 0.000041170 -0.000009910 8 1 -0.000150845 -0.000013322 0.000040627 9 1 0.000066992 0.000157448 0.000064365 10 1 0.000076696 -0.000099449 -0.000036729 11 6 -0.000007297 -0.000063615 -0.000009948 12 1 0.000008460 -0.000150586 -0.000002799 13 1 -0.000076962 -0.000010665 -0.000126616 14 1 -0.000033254 0.000030945 0.000051555 15 6 -0.000020247 0.000023868 0.000033219 16 1 -0.000020925 0.000021973 0.000054002 17 1 -0.000024574 0.000013848 0.000042910 18 1 -0.000013075 0.000031712 0.000026287 19 8 -0.000313700 0.000046892 -0.000194906 20 1 0.000539713 -0.000152715 -0.000367076 21 1 0.000263749 0.000086933 0.000303041 22 8 -0.000084966 0.000002074 0.000053067 23 1 0.000022006 0.000035872 -0.000041952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539713 RMS 0.000132522 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 90 Step number 1 out of a maximum of 40 Point Number: 20 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09952 NET REACTION COORDINATE UP TO THIS POINT = 1.99681 # OF POINTS ALONG THE PATH = 90 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.060994 0.709254 -0.037697 2 6 0 0.474391 -0.651705 -0.170922 3 6 0 -0.136258 1.359796 1.270288 4 1 0 0.183105 2.398912 1.219532 5 1 0 -1.207587 1.376230 1.511370 6 1 0 0.369759 0.824962 2.064764 7 6 0 -0.372534 1.497457 -1.233054 8 1 0 -0.135120 0.982976 -2.155488 9 1 0 -1.448187 1.698707 -1.208112 10 1 0 0.110087 2.474177 -1.170757 11 6 0 2.012881 -0.275710 -0.259779 12 1 0 2.374095 0.208475 0.642807 13 1 0 2.522130 -1.232838 -0.370029 14 1 0 2.219159 0.341614 -1.129293 15 6 0 0.241813 -1.613042 0.993275 16 1 0 -0.822391 -1.779470 1.129080 17 1 0 0.726643 -2.557840 0.752279 18 1 0 0.673637 -1.250529 1.921767 19 8 0 -2.495670 -0.421327 0.014267 20 1 0 -3.317040 0.078725 -0.040232 21 1 0 -2.452580 -0.935385 -0.799781 22 8 0 0.035945 -1.203560 -1.393207 23 1 0 0.504716 -2.029878 -1.551078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.468536 0.000000 3 C 1.462770 2.548748 0.000000 4 H 2.120178 3.365186 1.088270 0.000000 5 H 2.039397 3.125968 1.098242 1.750735 0.000000 6 H 2.149251 2.681378 1.083186 1.796267 1.760160 7 C 1.465332 2.542500 2.518233 2.671429 2.871214 8 H 2.136693 2.642384 3.446439 3.673813 3.840661 9 H 2.067171 3.208818 2.824622 3.007467 2.749084 10 H 2.104292 3.302049 2.694667 2.392588 3.183639 11 C 2.306606 1.586260 3.103995 3.562309 4.029552 12 H 2.577503 2.238512 2.832162 3.151359 3.866070 13 H 3.248800 2.137895 4.059486 4.602972 4.925210 14 H 2.554571 2.224718 3.513214 3.727595 4.448158 15 C 2.558839 1.527618 3.009558 4.018758 3.362280 16 H 2.852165 2.154879 3.216475 4.298615 3.202025 17 H 3.452295 2.132905 4.044849 5.008309 4.449087 18 H 2.867043 2.185780 2.809654 3.748624 3.256884 19 O 2.684876 2.984733 3.211979 4.072131 2.670521 20 H 3.316536 3.863361 3.670964 4.384209 2.922461 21 H 3.000882 3.007175 3.862433 4.705528 3.497854 22 O 2.346415 1.410944 3.700630 4.452625 4.079002 23 H 3.180125 1.950669 4.456551 5.233918 4.890004 6 7 8 9 10 6 H 0.000000 7 C 3.446571 0.000000 8 H 4.253281 1.082562 0.000000 9 H 3.844487 1.094602 1.770293 0.000000 10 H 3.640870 1.091231 1.803746 1.740968 0.000000 11 C 3.052020 3.127553 3.129204 4.095932 3.465888 12 H 2.533649 3.567113 3.837508 4.500726 3.680781 13 H 3.846487 4.071659 3.893415 5.005973 4.494561 14 H 3.722352 2.839649 2.647084 3.911181 2.999620 15 C 2.666144 3.874166 4.098305 4.320867 4.626634 16 H 3.013270 4.064517 4.346475 4.236957 4.924660 17 H 3.646003 4.647061 4.662095 5.166354 5.422122 18 H 2.102488 4.312632 4.718755 4.795444 4.873882 19 O 3.737440 3.121738 3.500300 2.661949 4.071633 20 H 4.310495 3.479330 3.926397 2.735123 4.331452 21 H 4.389765 3.230021 3.299799 2.848504 4.281354 22 O 4.022922 2.736421 2.321913 3.264975 3.685204 23 H 4.608974 3.648671 3.138789 4.223009 4.537277 11 12 13 14 15 11 C 0.000000 12 H 1.086081 0.000000 13 H 1.089764 1.767806 0.000000 14 H 1.086137 1.783836 1.774028 0.000000 15 C 2.548585 2.826195 2.683841 3.497981 0.000000 16 H 3.496998 3.795512 3.705666 4.341690 1.085666 17 H 2.808343 3.221581 2.497795 3.764937 1.088937 18 H 2.739158 2.579920 2.944413 3.772601 1.086271 19 O 4.519219 4.950386 5.097505 4.911152 3.142046 20 H 5.346203 5.733445 5.993736 5.648421 4.073775 21 H 4.546111 5.165875 5.002091 4.854323 3.306663 22 O 2.460456 3.406779 2.688656 2.687683 2.430094 23 H 2.649363 3.649374 2.469840 2.956551 2.591641 16 17 18 19 20 16 H 0.000000 17 H 1.774076 0.000000 18 H 1.773762 1.754871 0.000000 19 O 2.426360 3.936071 3.790863 0.000000 20 H 3.323169 4.891924 4.641321 0.963157 0.000000 21 H 2.662799 3.892135 4.156847 0.963735 1.533826 22 O 2.725866 2.629496 3.376080 3.000324 3.836314 23 H 3.001194 2.373489 3.563225 3.747007 4.618948 21 22 23 21 H 0.000000 22 O 2.572320 0.000000 23 H 3.241599 0.963053 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9886863 1.6669438 1.4612128 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.6419318080 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 438.6068642118 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32302. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.28D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001972 -0.000276 0.001373 Rot= 1.000000 0.000132 -0.000094 0.000015 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6931200. Iteration 1 A*A^-1 deviation from unit magnitude is 4.55D-15 for 1491. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 1517 530. Iteration 1 A^-1*A deviation from unit magnitude is 4.33D-15 for 1491. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 262 215. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -388.117697316 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19854708D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16805 -19.15198 -10.32297 -10.29213 -10.21526 Alpha occ. eigenvalues -- -10.21174 -10.21013 -10.18988 -1.07712 -1.03635 Alpha occ. eigenvalues -- -0.89672 -0.80403 -0.75914 -0.72882 -0.68366 Alpha occ. eigenvalues -- -0.58563 -0.55785 -0.53633 -0.52846 -0.50703 Alpha occ. eigenvalues -- -0.48036 -0.45998 -0.45483 -0.44047 -0.43403 Alpha occ. eigenvalues -- -0.42771 -0.42356 -0.41554 -0.40065 -0.39596 Alpha occ. eigenvalues -- -0.37069 -0.34239 -0.32331 Alpha virt. eigenvalues -- -0.14237 -0.00030 0.02903 0.04467 0.05802 Alpha virt. eigenvalues -- 0.06506 0.07193 0.08023 0.08504 0.09599 Alpha virt. eigenvalues -- 0.11052 0.11257 0.11372 0.12438 0.13020 Alpha virt. eigenvalues -- 0.13383 0.14080 0.14473 0.15339 0.16525 Alpha virt. eigenvalues -- 0.18273 0.19380 0.19887 0.20958 0.22395 Alpha virt. eigenvalues -- 0.23960 0.24323 0.27389 0.28330 0.29358 Alpha virt. eigenvalues -- 0.30219 0.31417 0.32344 0.33225 0.34970 Alpha virt. eigenvalues -- 0.35839 0.37469 0.38185 0.38672 0.39754 Alpha virt. eigenvalues -- 0.39889 0.41044 0.41559 0.41837 0.42692 Alpha virt. eigenvalues -- 0.43235 0.43938 0.44251 0.45183 0.45492 Alpha virt. eigenvalues -- 0.46205 0.47388 0.48032 0.48603 0.48767 Alpha virt. eigenvalues -- 0.49873 0.50509 0.52081 0.53209 0.54439 Alpha virt. eigenvalues -- 0.55895 0.56438 0.59238 0.60872 0.61526 Alpha virt. eigenvalues -- 0.62292 0.65563 0.67801 0.69318 0.70099 Alpha virt. eigenvalues -- 0.71033 0.73407 0.76038 0.77485 0.77811 Alpha virt. eigenvalues -- 0.78811 0.79542 0.81112 0.84553 0.84775 Alpha virt. eigenvalues -- 0.87165 0.87873 0.89469 0.90321 0.90769 Alpha virt. eigenvalues -- 0.92742 0.94492 0.95783 0.96178 0.97209 Alpha virt. eigenvalues -- 0.97825 0.99240 1.00672 1.01693 1.02077 Alpha virt. eigenvalues -- 1.03835 1.05452 1.06548 1.07056 1.08726 Alpha virt. eigenvalues -- 1.09905 1.11140 1.12458 1.13083 1.15707 Alpha virt. eigenvalues -- 1.16784 1.16966 1.19136 1.19818 1.20918 Alpha virt. eigenvalues -- 1.22841 1.24975 1.25578 1.26429 1.27269 Alpha virt. eigenvalues -- 1.27932 1.31034 1.32014 1.33576 1.34549 Alpha virt. eigenvalues -- 1.34932 1.36555 1.39602 1.39936 1.40921 Alpha virt. eigenvalues -- 1.42325 1.42534 1.43840 1.44587 1.45708 Alpha virt. eigenvalues -- 1.46397 1.47578 1.49142 1.50177 1.50809 Alpha virt. eigenvalues -- 1.51491 1.53394 1.53420 1.54923 1.55391 Alpha virt. eigenvalues -- 1.56953 1.58421 1.59706 1.62732 1.64225 Alpha virt. eigenvalues -- 1.67489 1.69810 1.72363 1.75362 1.76193 Alpha virt. eigenvalues -- 1.79603 1.82242 1.84240 1.85997 1.88474 Alpha virt. eigenvalues -- 1.90653 1.92227 1.96262 1.96923 1.98134 Alpha virt. eigenvalues -- 1.98865 2.01694 2.03704 2.05996 2.06746 Alpha virt. eigenvalues -- 2.10429 2.11670 2.15701 2.16399 2.21193 Alpha virt. eigenvalues -- 2.25839 2.28790 2.29901 2.31644 2.33047 Alpha virt. eigenvalues -- 2.38957 2.41733 2.43386 2.44080 2.47427 Alpha virt. eigenvalues -- 2.48188 2.51126 2.52634 2.54374 2.56166 Alpha virt. eigenvalues -- 2.58917 2.60101 2.61205 2.63547 2.65113 Alpha virt. eigenvalues -- 2.68256 2.69364 2.70489 2.71070 2.72971 Alpha virt. eigenvalues -- 2.74750 2.75866 2.76791 2.77939 2.80337 Alpha virt. eigenvalues -- 2.81057 2.82156 2.83996 2.85660 2.86483 Alpha virt. eigenvalues -- 2.88568 2.89914 2.91486 2.92458 2.94829 Alpha virt. eigenvalues -- 2.96109 2.97439 2.98439 2.99055 3.00238 Alpha virt. eigenvalues -- 3.01689 3.02389 3.04053 3.05228 3.06262 Alpha virt. eigenvalues -- 3.07419 3.08680 3.09014 3.10778 3.12404 Alpha virt. eigenvalues -- 3.13607 3.14322 3.17267 3.17972 3.18683 Alpha virt. eigenvalues -- 3.20505 3.21482 3.22798 3.23147 3.26425 Alpha virt. eigenvalues -- 3.27527 3.29467 3.29874 3.30787 3.31093 Alpha virt. eigenvalues -- 3.32811 3.33912 3.34528 3.34895 3.37719 Alpha virt. eigenvalues -- 3.38250 3.39366 3.39831 3.41777 3.41948 Alpha virt. eigenvalues -- 3.43271 3.43604 3.44251 3.45038 3.48889 Alpha virt. eigenvalues -- 3.50129 3.51305 3.52175 3.52894 3.55692 Alpha virt. eigenvalues -- 3.56573 3.57542 3.58944 3.59501 3.61056 Alpha virt. eigenvalues -- 3.63169 3.64998 3.65802 3.68675 3.69849 Alpha virt. eigenvalues -- 3.70661 3.71522 3.71992 3.72569 3.76211 Alpha virt. eigenvalues -- 3.77465 3.79433 3.81902 3.82993 3.85490 Alpha virt. eigenvalues -- 3.86077 3.87553 3.88551 3.90194 3.90711 Alpha virt. eigenvalues -- 3.91593 3.93756 3.94176 3.96281 3.97409 Alpha virt. eigenvalues -- 3.99193 4.00436 4.01573 4.02668 4.03220 Alpha virt. eigenvalues -- 4.04090 4.05350 4.06233 4.07524 4.07869 Alpha virt. eigenvalues -- 4.08834 4.09597 4.10417 4.11023 4.12093 Alpha virt. eigenvalues -- 4.14017 4.14374 4.15136 4.15620 4.16724 Alpha virt. eigenvalues -- 4.18047 4.18814 4.20755 4.21300 4.22362 Alpha virt. eigenvalues -- 4.22932 4.24919 4.27601 4.28603 4.29990 Alpha virt. eigenvalues -- 4.31420 4.35953 4.38418 4.40514 4.41741 Alpha virt. eigenvalues -- 4.42181 4.44719 4.46803 4.48052 4.51533 Alpha virt. eigenvalues -- 4.51892 4.55310 4.56525 4.58353 4.60889 Alpha virt. eigenvalues -- 4.61738 4.63296 4.63762 4.65621 4.67204 Alpha virt. eigenvalues -- 4.69908 4.71545 4.72120 4.73784 4.74868 Alpha virt. eigenvalues -- 4.75586 4.76760 4.77454 4.80053 4.83384 Alpha virt. eigenvalues -- 4.85638 4.89577 4.97441 5.02856 5.05834 Alpha virt. eigenvalues -- 5.07303 5.08871 5.09359 5.12971 5.13981 Alpha virt. eigenvalues -- 5.16945 5.17933 5.21404 5.21857 5.22611 Alpha virt. eigenvalues -- 5.24646 5.25794 5.27760 5.28843 5.31747 Alpha virt. eigenvalues -- 5.32632 5.32850 5.34152 5.34997 5.36687 Alpha virt. eigenvalues -- 5.37112 5.37677 5.38299 5.41066 5.43991 Alpha virt. eigenvalues -- 5.46305 5.50270 5.52924 5.53921 5.56406 Alpha virt. eigenvalues -- 5.58825 5.62006 5.62337 5.63385 5.64093 Alpha virt. eigenvalues -- 5.66206 5.66859 5.68604 5.70932 5.74484 Alpha virt. eigenvalues -- 5.79432 5.91762 6.05474 6.10597 6.40275 Alpha virt. eigenvalues -- 6.45692 6.48227 6.54568 6.57121 6.61508 Alpha virt. eigenvalues -- 6.67189 6.72772 6.73570 6.76443 6.88428 Alpha virt. eigenvalues -- 6.93697 7.07435 7.37202 7.38404 7.39453 Alpha virt. eigenvalues -- 7.47555 7.70387 22.73669 22.82896 23.55642 Alpha virt. eigenvalues -- 23.58712 23.76096 23.77454 43.77628 44.30343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272757 0.245266 0.303979 -0.024354 -0.020744 -0.041203 2 C 0.245266 4.755219 -0.027386 0.001862 0.000275 0.006986 3 C 0.303979 -0.027386 4.797033 0.406700 0.380759 0.427005 4 H -0.024354 0.001862 0.406700 0.510633 -0.009622 -0.018705 5 H -0.020744 0.000275 0.380759 -0.009622 0.497888 -0.011961 6 H -0.041203 0.006986 0.427005 -0.018705 -0.011961 0.523291 7 C 0.284114 -0.027477 -0.039529 -0.006643 -0.005835 0.005061 8 H -0.030033 -0.007527 0.004435 0.000038 -0.000078 -0.000203 9 H -0.028381 0.002988 -0.003471 0.000817 -0.002341 0.000139 10 H -0.030954 0.002694 -0.009241 0.001217 0.001204 0.000013 11 C -0.021025 0.309510 -0.009293 -0.001661 0.001794 -0.002862 12 H -0.002795 -0.026758 -0.006358 0.000072 0.000078 0.000235 13 H 0.012095 -0.033521 0.000446 0.000072 -0.000047 -0.000017 14 H -0.003973 -0.030684 0.001358 0.000115 -0.000079 0.000075 15 C -0.055957 0.327045 -0.009381 0.000392 -0.000751 -0.005948 16 H -0.003696 -0.040589 -0.001059 -0.000029 0.000424 -0.000135 17 H 0.014694 -0.030485 0.000416 0.000017 0.000008 0.000150 18 H -0.013155 -0.016717 -0.002289 0.000110 0.000430 -0.001335 19 O -0.002488 0.022915 -0.016167 0.000539 0.008907 0.000189 20 H -0.000046 -0.003693 0.000712 -0.000057 -0.000877 -0.000012 21 H -0.003903 -0.006193 0.002317 -0.000088 -0.000602 -0.000021 22 O -0.086154 0.264174 -0.000209 -0.000093 0.000035 0.000057 23 H 0.010829 -0.028522 -0.000411 0.000022 0.000007 -0.000027 7 8 9 10 11 12 1 C 0.284114 -0.030033 -0.028381 -0.030954 -0.021025 -0.002795 2 C -0.027477 -0.007527 0.002988 0.002694 0.309510 -0.026758 3 C -0.039529 0.004435 -0.003471 -0.009241 -0.009293 -0.006358 4 H -0.006643 0.000038 0.000817 0.001217 -0.001661 0.000072 5 H -0.005835 -0.000078 -0.002341 0.001204 0.001794 0.000078 6 H 0.005061 -0.000203 0.000139 0.000013 -0.002862 0.000235 7 C 4.816139 0.418647 0.385651 0.402919 -0.001756 0.002117 8 H 0.418647 0.509803 -0.013733 -0.018156 -0.001986 0.000226 9 H 0.385651 -0.013733 0.504259 -0.007220 0.001027 -0.000039 10 H 0.402919 -0.018156 -0.007220 0.512340 -0.001365 0.000134 11 C -0.001756 -0.001986 0.001027 -0.001365 4.898153 0.404528 12 H 0.002117 0.000226 -0.000039 0.000134 0.404528 0.529014 13 H -0.000366 -0.000101 -0.000029 0.000073 0.393752 -0.015953 14 H -0.005212 0.001347 0.000117 -0.000524 0.411103 -0.010059 15 C 0.004291 0.000892 0.000303 -0.000105 -0.027218 -0.005682 16 H 0.000569 0.000026 -0.000128 -0.000088 0.006180 -0.000178 17 H -0.000611 -0.000034 0.000012 0.000015 -0.009514 0.000638 18 H -0.000396 -0.000142 -0.000024 -0.000057 -0.006347 -0.001105 19 O -0.003711 -0.001540 0.011049 0.001706 0.001213 -0.000035 20 H 0.000464 -0.000018 0.000804 -0.000010 -0.000077 0.000001 21 H 0.000699 -0.000038 -0.000096 -0.000031 0.000070 -0.000030 22 O -0.009079 0.016647 -0.000254 0.001086 -0.032104 0.004807 23 H -0.000155 -0.000976 0.000065 -0.000006 -0.005974 0.000339 13 14 15 16 17 18 1 C 0.012095 -0.003973 -0.055957 -0.003696 0.014694 -0.013155 2 C -0.033521 -0.030684 0.327045 -0.040589 -0.030485 -0.016717 3 C 0.000446 0.001358 -0.009381 -0.001059 0.000416 -0.002289 4 H 0.000072 0.000115 0.000392 -0.000029 0.000017 0.000110 5 H -0.000047 -0.000079 -0.000751 0.000424 0.000008 0.000430 6 H -0.000017 0.000075 -0.005948 -0.000135 0.000150 -0.001335 7 C -0.000366 -0.005212 0.004291 0.000569 -0.000611 -0.000396 8 H -0.000101 0.001347 0.000892 0.000026 -0.000034 -0.000142 9 H -0.000029 0.000117 0.000303 -0.000128 0.000012 -0.000024 10 H 0.000073 -0.000524 -0.000105 -0.000088 0.000015 -0.000057 11 C 0.393752 0.411103 -0.027218 0.006180 -0.009514 -0.006347 12 H -0.015953 -0.010059 -0.005682 -0.000178 0.000638 -0.001105 13 H 0.544441 -0.017755 -0.011658 0.000034 0.002862 0.000549 14 H -0.017755 0.503811 0.006537 -0.000258 0.000005 -0.000237 15 C -0.011658 0.006537 4.888933 0.407881 0.396805 0.397399 16 H 0.000034 -0.000258 0.407881 0.531293 -0.017681 -0.015369 17 H 0.002862 0.000005 0.396805 -0.017681 0.558768 -0.018867 18 H 0.000549 -0.000237 0.397399 -0.015369 -0.018867 0.578844 19 O -0.000016 -0.000054 -0.028899 0.022966 0.000615 0.000458 20 H 0.000002 0.000000 0.002269 -0.001106 -0.000029 -0.000025 21 H -0.000004 -0.000002 0.003230 -0.001904 -0.000203 0.000051 22 O -0.001873 0.002723 -0.021747 -0.000335 -0.003385 0.005649 23 H 0.003156 -0.000465 -0.004875 -0.000699 0.003152 0.000358 19 20 21 22 23 1 C -0.002488 -0.000046 -0.003903 -0.086154 0.010829 2 C 0.022915 -0.003693 -0.006193 0.264174 -0.028522 3 C -0.016167 0.000712 0.002317 -0.000209 -0.000411 4 H 0.000539 -0.000057 -0.000088 -0.000093 0.000022 5 H 0.008907 -0.000877 -0.000602 0.000035 0.000007 6 H 0.000189 -0.000012 -0.000021 0.000057 -0.000027 7 C -0.003711 0.000464 0.000699 -0.009079 -0.000155 8 H -0.001540 -0.000018 -0.000038 0.016647 -0.000976 9 H 0.011049 0.000804 -0.000096 -0.000254 0.000065 10 H 0.001706 -0.000010 -0.000031 0.001086 -0.000006 11 C 0.001213 -0.000077 0.000070 -0.032104 -0.005974 12 H -0.000035 0.000001 -0.000030 0.004807 0.000339 13 H -0.000016 0.000002 -0.000004 -0.001873 0.003156 14 H -0.000054 0.000000 -0.000002 0.002723 -0.000465 15 C -0.028899 0.002269 0.003230 -0.021747 -0.004875 16 H 0.022966 -0.001106 -0.001904 -0.000335 -0.000699 17 H 0.000615 -0.000029 -0.000203 -0.003385 0.003152 18 H 0.000458 -0.000025 0.000051 0.005649 0.000358 19 O 7.786784 0.306730 0.300775 -0.007304 0.000211 20 H 0.306730 0.486434 -0.010857 0.000293 0.000010 21 H 0.300775 -0.010857 0.468637 0.012620 -0.000525 22 O -0.007304 0.000293 0.012620 7.906716 0.328285 23 H 0.000211 0.000010 -0.000525 0.328285 0.477441 Mulliken charges: 1 1 C 0.225126 2 C 0.340618 3 C -0.200365 4 H 0.138644 5 H 0.161127 6 H 0.119230 7 C -0.219901 8 H 0.122505 9 H 0.148488 10 H 0.144356 11 C -0.306147 12 H 0.126803 13 H 0.123856 14 H 0.142114 15 C -0.263756 16 H 0.113883 17 H 0.102654 18 H 0.092217 19 O -0.404843 20 H 0.219090 21 H 0.236097 22 O -0.380555 23 H 0.218759 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225126 2 C 0.340618 3 C 0.218636 7 C 0.195448 11 C 0.086626 15 C 0.044998 19 O 0.050344 22 O -0.161795 Electronic spatial extent (au): = 1079.3749 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2720 Y= 1.7811 Z= -0.5473 Tot= 1.8830 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6689 YY= -35.7156 ZZ= -44.0831 XY= -5.2350 XZ= 2.2656 YZ= 2.6177 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1537 YY= 2.1069 ZZ= -6.2606 XY= -5.2350 XZ= 2.2656 YZ= 2.6177 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.2799 YYY= 8.0604 ZZZ= 12.9524 XYY= 5.6336 XXY= 5.8599 XXZ= -6.9679 XZZ= 1.8267 YZZ= 5.5674 YYZ= -4.7095 XYZ= -0.3691 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -359.1603 YYYY= -401.0812 ZZZZ= -324.9240 XXXY= 1.4425 XXXZ= 22.3041 YYYX= 10.7122 YYYZ= 24.0516 ZZZX= 2.3539 ZZZY= 11.2676 XXYY= -154.5549 XXZZ= -134.6977 YYZZ= -113.2137 XXYZ= 13.5625 YYXZ= -2.7819 ZZXY= 3.9123 N-N= 4.386068642118D+02 E-N=-1.770494828270D+03 KE= 3.860727167857D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.698 -10.601 120.623 -0.444 3.176 112.814 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32302. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052259 0.000009476 0.000020549 2 6 -0.000019988 0.000004399 0.000022859 3 6 -0.000069649 0.000033269 0.000064956 4 1 -0.000257073 0.000003470 -0.000004996 5 1 0.000079575 -0.000227120 0.000122647 6 1 0.000122484 0.000131915 -0.000078347 7 6 -0.000063047 0.000039872 0.000005998 8 1 -0.000177402 -0.000028780 0.000031886 9 1 0.000068165 0.000217491 0.000086369 10 1 0.000127458 -0.000113880 -0.000037178 11 6 -0.000021277 -0.000040871 -0.000020844 12 1 0.000005829 -0.000114017 -0.000011650 13 1 -0.000059649 -0.000024359 -0.000108769 14 1 -0.000043318 0.000016954 0.000025756 15 6 -0.000013707 0.000020059 0.000037679 16 1 -0.000010917 0.000015447 0.000057334 17 1 -0.000015373 0.000017287 0.000047171 18 1 -0.000007932 0.000033706 0.000029847 19 8 -0.000224505 0.000097409 -0.000150758 20 1 0.000432400 -0.000101456 -0.000332335 21 1 0.000280884 -0.000010332 0.000170897 22 8 -0.000054148 -0.000042669 0.000036102 23 1 -0.000026550 0.000062731 -0.000015172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432400 RMS 0.000112637 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 91 Step number 1 out of a maximum of 40 Point Number: 21 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09958 NET REACTION COORDINATE UP TO THIS POINT = 2.09639 # OF POINTS ALONG THE PATH = 91 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.064323 0.709381 -0.036465 2 6 0 0.472684 -0.651547 -0.169459 3 6 0 -0.138651 1.359922 1.271533 4 1 0 0.166436 2.403149 1.218741 5 1 0 -1.208426 1.360463 1.520819 6 1 0 0.379891 0.831362 2.062422 7 6 0 -0.374723 1.498123 -1.231874 8 1 0 -0.147779 0.979622 -2.154685 9 1 0 -1.446956 1.715954 -1.201380 10 1 0 0.121766 2.468570 -1.173255 11 6 0 2.010701 -0.277959 -0.261382 12 1 0 2.374635 0.202116 0.642315 13 1 0 2.518689 -1.235169 -0.376828 14 1 0 2.216035 0.342721 -1.128762 15 6 0 0.241060 -1.611744 0.996008 16 1 0 -0.822921 -1.778515 1.133041 17 1 0 0.725923 -2.556643 0.755546 18 1 0 0.673313 -1.248123 1.923880 19 8 0 -2.490816 -0.421277 0.012366 20 1 0 -3.307825 0.083480 -0.063050 21 1 0 -2.433333 -0.941303 -0.797234 22 8 0 0.031029 -1.204550 -1.390487 23 1 0 0.503595 -2.028033 -1.551811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469077 0.000000 3 C 1.462733 2.548763 0.000000 4 H 2.120765 3.369281 1.088205 0.000000 5 H 2.039121 3.119512 1.098436 1.751768 0.000000 6 H 2.148844 2.681216 1.083405 1.796629 1.759554 7 C 1.465423 2.543208 2.518308 2.667853 2.879467 8 H 2.137020 2.643258 3.447272 3.674937 3.844391 9 H 2.069273 3.217909 2.820235 2.988689 2.755657 10 H 2.102776 3.296343 2.697018 2.393307 3.202397 11 C 2.308929 1.585407 3.106798 3.574971 4.027833 12 H 2.581971 2.237215 2.837787 3.170640 3.866764 13 H 3.251011 2.137699 4.063625 4.616957 4.922373 14 H 2.554914 2.224433 3.512928 3.735906 4.447810 15 C 2.558687 1.527724 3.008469 4.021759 3.348200 16 H 2.851814 2.155263 3.215150 4.297963 3.186247 17 H 3.452345 2.132875 4.043910 5.012696 4.435208 18 H 2.866859 2.185915 2.808334 3.753123 3.241623 19 O 2.677431 2.977989 3.207935 4.061245 2.663560 20 H 3.303447 3.852770 3.667980 4.369707 2.923492 21 H 2.985923 2.987138 3.852402 4.691302 3.488825 22 O 2.346401 1.411304 3.700223 4.454424 4.073235 23 H 3.179974 1.951042 4.456679 5.236889 4.884053 6 7 8 9 10 6 H 0.000000 7 C 3.444763 0.000000 8 H 4.252577 1.082556 0.000000 9 H 3.843472 1.094561 1.771676 0.000000 10 H 3.635475 1.091652 1.803559 1.740147 0.000000 11 C 3.047982 3.128350 3.134509 4.100571 3.455866 12 H 2.528173 3.570880 3.845816 4.505050 3.675395 13 H 3.846420 4.071096 3.895656 5.011523 4.482992 14 H 3.714007 2.838594 2.654389 3.912614 2.984489 15 C 2.669321 3.874780 4.097956 4.330298 4.622650 16 H 3.020258 4.065718 4.344224 4.248560 4.924344 17 H 3.647772 4.647837 4.662400 5.177456 5.416461 18 H 2.104649 4.312659 4.719294 4.800890 4.869318 19 O 3.743366 3.116100 3.485463 2.670314 4.072161 20 H 4.321597 3.459833 3.894085 2.724628 4.322418 21 H 4.385681 3.221426 3.279693 2.863091 4.277517 22 O 4.023582 2.737560 2.320901 3.278650 3.680656 23 H 4.610218 3.647955 3.135878 4.236141 4.528635 11 12 13 14 15 11 C 0.000000 12 H 1.086087 0.000000 13 H 1.089785 1.767821 0.000000 14 H 1.086165 1.783714 1.773906 0.000000 15 C 2.547870 2.822645 2.685905 3.497872 0.000000 16 H 3.496498 3.793161 3.706925 4.341734 1.085655 17 H 2.806635 3.215870 2.498515 3.765284 1.088921 18 H 2.739561 2.576839 2.949380 3.772188 1.086282 19 O 4.512110 4.945509 5.090092 4.903092 3.138138 20 H 5.334481 5.727299 5.982103 5.631693 4.073079 21 H 4.525108 5.147452 4.978516 4.834796 3.289010 22 O 2.460193 3.406388 2.686428 2.690130 2.430077 23 H 2.645626 3.645345 2.463701 2.954978 2.594919 16 17 18 19 20 16 H 0.000000 17 H 1.773952 0.000000 18 H 1.773544 1.754992 0.000000 19 O 2.424847 3.931859 3.788043 0.000000 20 H 3.327523 4.889936 4.644407 0.963312 0.000000 21 H 2.649587 3.873157 4.141238 0.963942 1.534257 22 O 2.725227 2.629922 3.376308 2.990186 3.816943 23 H 3.005052 2.377552 3.566159 3.740964 4.604543 21 22 23 21 H 0.000000 22 O 2.548397 0.000000 23 H 3.221166 0.963051 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9895966 1.6699635 1.4640684 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 438.8196383205 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 438.7845339835 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32306. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.27D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001777 -0.000150 0.001022 Rot= 1.000000 0.000079 0.000017 0.000035 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6894768. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 1.70D-15 for 1514 1352. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.20D-15 for 1487 812. Error on total polarization charges = 0.00878 SCF Done: E(RB3LYP) = -388.117776022 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20195679D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16812 -19.15231 -10.32313 -10.29209 -10.21529 Alpha occ. eigenvalues -- -10.21159 -10.21025 -10.18986 -1.07712 -1.03657 Alpha occ. eigenvalues -- -0.89666 -0.80406 -0.75915 -0.72877 -0.68368 Alpha occ. eigenvalues -- -0.58559 -0.55821 -0.53633 -0.52843 -0.50701 Alpha occ. eigenvalues -- -0.48035 -0.46013 -0.45468 -0.44057 -0.43405 Alpha occ. eigenvalues -- -0.42777 -0.42353 -0.41562 -0.40060 -0.39597 Alpha occ. eigenvalues -- -0.37077 -0.34267 -0.32344 Alpha virt. eigenvalues -- -0.14248 -0.00034 0.02913 0.04471 0.05784 Alpha virt. eigenvalues -- 0.06498 0.07199 0.08035 0.08497 0.09616 Alpha virt. eigenvalues -- 0.11023 0.11232 0.11407 0.12433 0.13048 Alpha virt. eigenvalues -- 0.13403 0.14075 0.14470 0.15300 0.16567 Alpha virt. eigenvalues -- 0.18255 0.19416 0.19883 0.20989 0.22348 Alpha virt. eigenvalues -- 0.23994 0.24331 0.27342 0.28330 0.29373 Alpha virt. eigenvalues -- 0.30217 0.31417 0.32374 0.33206 0.34988 Alpha virt. eigenvalues -- 0.35769 0.37471 0.38195 0.38655 0.39750 Alpha virt. eigenvalues -- 0.39896 0.41080 0.41516 0.41834 0.42651 Alpha virt. eigenvalues -- 0.43248 0.43923 0.44278 0.45128 0.45502 Alpha virt. eigenvalues -- 0.46207 0.47328 0.47972 0.48646 0.48799 Alpha virt. eigenvalues -- 0.49837 0.50505 0.52134 0.53223 0.54402 Alpha virt. eigenvalues -- 0.55842 0.56371 0.59218 0.60910 0.61519 Alpha virt. eigenvalues -- 0.62503 0.65670 0.67933 0.69178 0.70120 Alpha virt. eigenvalues -- 0.71100 0.73419 0.75977 0.77472 0.77882 Alpha virt. eigenvalues -- 0.78937 0.79519 0.81099 0.84546 0.84846 Alpha virt. eigenvalues -- 0.87180 0.87976 0.89482 0.90306 0.90653 Alpha virt. eigenvalues -- 0.92743 0.94447 0.95765 0.96141 0.97130 Alpha virt. eigenvalues -- 0.97788 0.99378 1.00606 1.01772 1.02055 Alpha virt. eigenvalues -- 1.03822 1.05535 1.06581 1.07078 1.08757 Alpha virt. eigenvalues -- 1.09952 1.11202 1.12598 1.13089 1.15784 Alpha virt. eigenvalues -- 1.16713 1.17099 1.19030 1.19787 1.20985 Alpha virt. eigenvalues -- 1.22885 1.24914 1.25605 1.26368 1.27246 Alpha virt. eigenvalues -- 1.28048 1.31058 1.32017 1.33527 1.34473 Alpha virt. eigenvalues -- 1.35032 1.36553 1.39528 1.39837 1.40881 Alpha virt. eigenvalues -- 1.42379 1.42548 1.43806 1.44592 1.45749 Alpha virt. eigenvalues -- 1.46489 1.47595 1.49201 1.50310 1.50777 Alpha virt. eigenvalues -- 1.51453 1.53436 1.53499 1.54947 1.55415 Alpha virt. eigenvalues -- 1.56815 1.58340 1.59789 1.62809 1.64243 Alpha virt. eigenvalues -- 1.67565 1.69494 1.72226 1.75370 1.76287 Alpha virt. eigenvalues -- 1.79601 1.82338 1.84325 1.86023 1.88551 Alpha virt. eigenvalues -- 1.90696 1.92324 1.96269 1.96664 1.98335 Alpha virt. eigenvalues -- 1.98853 2.01819 2.03762 2.06056 2.06907 Alpha virt. eigenvalues -- 2.10436 2.11709 2.15651 2.16392 2.21194 Alpha virt. eigenvalues -- 2.25761 2.28949 2.29908 2.31559 2.32928 Alpha virt. eigenvalues -- 2.39173 2.41788 2.43422 2.44114 2.47266 Alpha virt. eigenvalues -- 2.48098 2.51158 2.52655 2.54556 2.56241 Alpha virt. eigenvalues -- 2.58999 2.60225 2.61190 2.63676 2.65323 Alpha virt. eigenvalues -- 2.68295 2.69509 2.70421 2.71166 2.72971 Alpha virt. eigenvalues -- 2.74662 2.75748 2.76716 2.77998 2.80329 Alpha virt. eigenvalues -- 2.81014 2.82200 2.83983 2.85594 2.86433 Alpha virt. eigenvalues -- 2.88634 2.89817 2.91439 2.92386 2.94942 Alpha virt. eigenvalues -- 2.96067 2.97426 2.98584 2.99007 3.00332 Alpha virt. eigenvalues -- 3.01674 3.02414 3.04033 3.05242 3.06187 Alpha virt. eigenvalues -- 3.07436 3.08639 3.08923 3.10696 3.12449 Alpha virt. eigenvalues -- 3.13568 3.14305 3.17208 3.18239 3.18654 Alpha virt. eigenvalues -- 3.20570 3.21343 3.22789 3.23189 3.26402 Alpha virt. eigenvalues -- 3.27534 3.29395 3.29931 3.30857 3.31147 Alpha virt. eigenvalues -- 3.32861 3.33828 3.34538 3.34881 3.37713 Alpha virt. eigenvalues -- 3.38353 3.39431 3.39788 3.41715 3.42080 Alpha virt. eigenvalues -- 3.43243 3.43674 3.44400 3.44990 3.48880 Alpha virt. eigenvalues -- 3.50102 3.51393 3.52073 3.52824 3.55682 Alpha virt. eigenvalues -- 3.56596 3.57603 3.58979 3.59549 3.61106 Alpha virt. eigenvalues -- 3.63165 3.65177 3.65872 3.68667 3.69905 Alpha virt. eigenvalues -- 3.70635 3.71622 3.72055 3.72590 3.76321 Alpha virt. eigenvalues -- 3.77546 3.79593 3.81955 3.82896 3.85709 Alpha virt. eigenvalues -- 3.86048 3.87522 3.88537 3.90060 3.90768 Alpha virt. eigenvalues -- 3.91514 3.93746 3.94145 3.96346 3.97585 Alpha virt. eigenvalues -- 3.99147 4.00435 4.01537 4.02704 4.03273 Alpha virt. eigenvalues -- 4.04189 4.05362 4.06041 4.07595 4.07932 Alpha virt. eigenvalues -- 4.08824 4.09617 4.10456 4.11020 4.12184 Alpha virt. eigenvalues -- 4.13864 4.14478 4.15060 4.15532 4.16756 Alpha virt. eigenvalues -- 4.18029 4.18800 4.20656 4.21360 4.22239 Alpha virt. eigenvalues -- 4.23065 4.24835 4.27637 4.28866 4.29911 Alpha virt. eigenvalues -- 4.31432 4.35920 4.38568 4.40457 4.41613 Alpha virt. eigenvalues -- 4.42170 4.44721 4.46853 4.48110 4.51565 Alpha virt. eigenvalues -- 4.52025 4.55312 4.56403 4.58311 4.61062 Alpha virt. eigenvalues -- 4.61790 4.63292 4.63833 4.65539 4.67130 Alpha virt. eigenvalues -- 4.70127 4.71545 4.72015 4.73851 4.74872 Alpha virt. eigenvalues -- 4.75486 4.76839 4.77415 4.80044 4.83311 Alpha virt. eigenvalues -- 4.85642 4.89484 4.97429 5.02885 5.05827 Alpha virt. eigenvalues -- 5.07178 5.08852 5.09356 5.12935 5.13873 Alpha virt. eigenvalues -- 5.16717 5.17914 5.21374 5.21802 5.22526 Alpha virt. eigenvalues -- 5.24546 5.25848 5.27629 5.28815 5.31837 Alpha virt. eigenvalues -- 5.32666 5.32985 5.34080 5.35023 5.36812 Alpha virt. eigenvalues -- 5.37112 5.37639 5.38256 5.41189 5.44177 Alpha virt. eigenvalues -- 5.46286 5.50419 5.52456 5.53917 5.56305 Alpha virt. eigenvalues -- 5.58787 5.61940 5.62350 5.63317 5.64043 Alpha virt. eigenvalues -- 5.66212 5.66858 5.68342 5.70933 5.74491 Alpha virt. eigenvalues -- 5.79382 5.91742 6.05387 6.10598 6.40249 Alpha virt. eigenvalues -- 6.45752 6.48185 6.54493 6.57066 6.61509 Alpha virt. eigenvalues -- 6.67289 6.72735 6.73611 6.76543 6.88536 Alpha virt. eigenvalues -- 6.93734 7.07433 7.37204 7.38375 7.39453 Alpha virt. eigenvalues -- 7.47536 7.70494 22.73763 22.82865 23.55495 Alpha virt. eigenvalues -- 23.58743 23.76091 23.77329 43.77505 44.30373 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.270378 0.247692 0.303373 -0.024554 -0.020502 -0.041347 2 C 0.247692 4.754698 -0.027556 0.002086 -0.000063 0.007103 3 C 0.303373 -0.027556 4.798027 0.406747 0.380736 0.426904 4 H -0.024554 0.002086 0.406747 0.511008 -0.009636 -0.018705 5 H -0.020502 -0.000063 0.380736 -0.009636 0.497423 -0.011829 6 H -0.041347 0.007103 0.426904 -0.018705 -0.011829 0.522987 7 C 0.283432 -0.027391 -0.039341 -0.006411 -0.005902 0.005027 8 H -0.030424 -0.007312 0.004419 0.000042 -0.000085 -0.000203 9 H -0.028194 0.003097 -0.003355 0.000783 -0.002314 0.000150 10 H -0.030775 0.002435 -0.009250 0.001151 0.001207 0.000003 11 C -0.020712 0.308825 -0.009360 -0.001602 0.001793 -0.002883 12 H -0.003074 -0.026475 -0.006343 0.000081 0.000076 0.000250 13 H 0.012050 -0.033406 0.000457 0.000070 -0.000047 -0.000016 14 H -0.003919 -0.030935 0.001343 0.000107 -0.000078 0.000078 15 C -0.055653 0.327050 -0.008985 0.000384 -0.000819 -0.006057 16 H -0.003721 -0.040314 -0.001190 -0.000031 0.000455 -0.000117 17 H 0.014675 -0.030509 0.000399 0.000017 0.000011 0.000148 18 H -0.013201 -0.016554 -0.002258 0.000116 0.000414 -0.001331 19 O -0.002360 0.023093 -0.016603 0.000539 0.009012 0.000235 20 H -0.000129 -0.003760 0.000792 -0.000057 -0.000900 -0.000015 21 H -0.004053 -0.006560 0.002412 -0.000090 -0.000617 -0.000025 22 O -0.085444 0.262844 -0.000150 -0.000094 0.000035 0.000056 23 H 0.010465 -0.027861 -0.000421 0.000023 0.000007 -0.000026 7 8 9 10 11 12 1 C 0.283432 -0.030424 -0.028194 -0.030775 -0.020712 -0.003074 2 C -0.027391 -0.007312 0.003097 0.002435 0.308825 -0.026475 3 C -0.039341 0.004419 -0.003355 -0.009250 -0.009360 -0.006343 4 H -0.006411 0.000042 0.000783 0.001151 -0.001602 0.000081 5 H -0.005902 -0.000085 -0.002314 0.001207 0.001793 0.000076 6 H 0.005027 -0.000203 0.000150 0.000003 -0.002883 0.000250 7 C 4.815913 0.419018 0.386295 0.402281 -0.001768 0.002183 8 H 0.419018 0.509571 -0.013844 -0.018142 -0.001893 0.000213 9 H 0.386295 -0.013844 0.504203 -0.007219 0.001012 -0.000040 10 H 0.402281 -0.018142 -0.007219 0.512248 -0.001347 0.000135 11 C -0.001768 -0.001893 0.001012 -0.001347 4.897780 0.404642 12 H 0.002183 0.000213 -0.000040 0.000135 0.404642 0.529331 13 H -0.000379 -0.000106 -0.000028 0.000074 0.393877 -0.015989 14 H -0.005147 0.001331 0.000121 -0.000559 0.411271 -0.010129 15 C 0.004282 0.000899 0.000254 -0.000103 -0.027332 -0.005666 16 H 0.000537 0.000029 -0.000112 -0.000089 0.006172 -0.000174 17 H -0.000608 -0.000035 0.000012 0.000015 -0.009523 0.000623 18 H -0.000415 -0.000142 -0.000022 -0.000057 -0.006492 -0.001086 19 O -0.002542 -0.001616 0.010208 0.001734 0.001250 -0.000034 20 H 0.000535 -0.000021 0.000770 -0.000009 -0.000078 0.000001 21 H 0.000784 -0.000041 -0.000128 -0.000032 0.000072 -0.000031 22 O -0.009695 0.016843 -0.000237 0.001087 -0.032076 0.004781 23 H -0.000045 -0.001007 0.000061 -0.000006 -0.006074 0.000342 13 14 15 16 17 18 1 C 0.012050 -0.003919 -0.055653 -0.003721 0.014675 -0.013201 2 C -0.033406 -0.030935 0.327050 -0.040314 -0.030509 -0.016554 3 C 0.000457 0.001343 -0.008985 -0.001190 0.000399 -0.002258 4 H 0.000070 0.000107 0.000384 -0.000031 0.000017 0.000116 5 H -0.000047 -0.000078 -0.000819 0.000455 0.000011 0.000414 6 H -0.000016 0.000078 -0.006057 -0.000117 0.000148 -0.001331 7 C -0.000379 -0.005147 0.004282 0.000537 -0.000608 -0.000415 8 H -0.000106 0.001331 0.000899 0.000029 -0.000035 -0.000142 9 H -0.000028 0.000121 0.000254 -0.000112 0.000012 -0.000022 10 H 0.000074 -0.000559 -0.000103 -0.000089 0.000015 -0.000057 11 C 0.393877 0.411271 -0.027332 0.006172 -0.009523 -0.006492 12 H -0.015989 -0.010129 -0.005666 -0.000174 0.000623 -0.001086 13 H 0.544688 -0.017772 -0.011719 0.000037 0.002866 0.000573 14 H -0.017772 0.503996 0.006553 -0.000259 0.000005 -0.000240 15 C -0.011719 0.006553 4.887959 0.408082 0.396930 0.397437 16 H 0.000037 -0.000259 0.408082 0.531419 -0.017680 -0.015422 17 H 0.002866 0.000005 0.396930 -0.017680 0.558543 -0.018831 18 H 0.000573 -0.000240 0.397437 -0.015422 -0.018831 0.578858 19 O -0.000016 -0.000055 -0.028737 0.022622 0.000615 0.000447 20 H 0.000002 0.000000 0.002270 -0.001096 -0.000030 -0.000025 21 H -0.000004 -0.000002 0.003316 -0.001929 -0.000208 0.000055 22 O -0.001922 0.002713 -0.021850 -0.000348 -0.003321 0.005659 23 H 0.003203 -0.000462 -0.004832 -0.000693 0.003121 0.000353 19 20 21 22 23 1 C -0.002360 -0.000129 -0.004053 -0.085444 0.010465 2 C 0.023093 -0.003760 -0.006560 0.262844 -0.027861 3 C -0.016603 0.000792 0.002412 -0.000150 -0.000421 4 H 0.000539 -0.000057 -0.000090 -0.000094 0.000023 5 H 0.009012 -0.000900 -0.000617 0.000035 0.000007 6 H 0.000235 -0.000015 -0.000025 0.000056 -0.000026 7 C -0.002542 0.000535 0.000784 -0.009695 -0.000045 8 H -0.001616 -0.000021 -0.000041 0.016843 -0.001007 9 H 0.010208 0.000770 -0.000128 -0.000237 0.000061 10 H 0.001734 -0.000009 -0.000032 0.001087 -0.000006 11 C 0.001250 -0.000078 0.000072 -0.032076 -0.006074 12 H -0.000034 0.000001 -0.000031 0.004781 0.000342 13 H -0.000016 0.000002 -0.000004 -0.001922 0.003203 14 H -0.000055 0.000000 -0.000002 0.002713 -0.000462 15 C -0.028737 0.002270 0.003316 -0.021850 -0.004832 16 H 0.022622 -0.001096 -0.001929 -0.000348 -0.000693 17 H 0.000615 -0.000030 -0.000208 -0.003321 0.003121 18 H 0.000447 -0.000025 0.000055 0.005659 0.000353 19 O 7.787608 0.306622 0.300430 -0.007792 0.000230 20 H 0.306622 0.485946 -0.010773 0.000302 0.000010 21 H 0.300430 -0.010773 0.468511 0.013280 -0.000558 22 O -0.007792 0.000302 0.013280 7.908330 0.328014 23 H 0.000230 0.000010 -0.000558 0.328014 0.477382 Mulliken charges: 1 1 C 0.225995 2 C 0.339775 3 C -0.200797 4 H 0.138024 5 H 0.161624 6 H 0.119613 7 C -0.220644 8 H 0.122505 9 H 0.148525 10 H 0.145217 11 C -0.305554 12 H 0.126382 13 H 0.123507 14 H 0.142038 15 C -0.263663 16 H 0.113819 17 H 0.102766 18 H 0.092165 19 O -0.404891 20 H 0.219641 21 H 0.236191 22 O -0.381015 23 H 0.218774 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225995 2 C 0.339775 3 C 0.218465 7 C 0.195603 11 C 0.086374 15 C 0.045087 19 O 0.050941 22 O -0.162240 Electronic spatial extent (au): = 1078.0745 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2464 Y= 1.7913 Z= -0.5748 Tot= 1.8973 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8710 YY= -35.7054 ZZ= -44.0619 XY= -5.2831 XZ= 2.3221 YZ= 2.6000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.0084 YY= 2.1740 ZZ= -6.1824 XY= -5.2831 XZ= 2.3221 YZ= 2.6000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.3177 YYY= 8.1467 ZZZ= 12.8615 XYY= 5.6140 XXY= 6.0580 XXZ= -7.2540 XZZ= 1.9409 YZZ= 5.5556 YYZ= -4.8001 XYZ= -0.2989 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -361.1530 YYYY= -401.2302 ZZZZ= -324.9004 XXXY= 0.9537 XXXZ= 23.0764 YYYX= 10.8545 YYYZ= 23.8702 ZZZX= 2.1023 ZZZY= 11.4090 XXYY= -154.2549 XXZZ= -134.5451 YYZZ= -113.2157 XXYZ= 13.2891 YYXZ= -2.9180 ZZXY= 3.9073 N-N= 4.387845339835D+02 E-N=-1.770838802211D+03 KE= 3.860711970429D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.817 -10.426 120.616 -0.488 3.093 112.835 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32306. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000069204 0.000016811 0.000021030 2 6 -0.000010914 0.000004177 0.000022311 3 6 -0.000120889 0.000051629 0.000117438 4 1 -0.000297703 -0.000064607 0.000007631 5 1 0.000164238 -0.000242309 0.000111527 6 1 0.000086089 0.000168105 -0.000123102 7 6 -0.000119856 0.000111825 -0.000009350 8 1 -0.000223395 -0.000002404 0.000073322 9 1 0.000203968 0.000256418 0.000105096 10 1 0.000135881 -0.000226700 -0.000050939 11 6 -0.000023678 -0.000043347 -0.000025809 12 1 0.000002082 -0.000087981 -0.000027211 13 1 -0.000054998 -0.000017239 -0.000093095 14 1 -0.000049961 0.000005905 0.000007865 15 6 -0.000009100 0.000020252 0.000037181 16 1 -0.000005235 0.000011068 0.000060236 17 1 -0.000007922 0.000017551 0.000050236 18 1 -0.000003470 0.000034996 0.000028836 19 8 -0.000305549 0.000118377 -0.000262087 20 1 0.000544794 -0.000187826 -0.000319464 21 1 0.000254849 0.000054836 0.000232753 22 8 -0.000050141 -0.000047464 0.000039173 23 1 -0.000039887 0.000047928 -0.000003577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544794 RMS 0.000138911 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 92 Step number 1 out of a maximum of 40 Point Number: 22 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 2.19619 # OF POINTS ALONG THE PATH = 92 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.068007 0.709205 -0.035236 2 6 0 0.471157 -0.651503 -0.168082 3 6 0 -0.141741 1.359663 1.272830 4 1 0 0.149337 2.406630 1.218191 5 1 0 -1.209523 1.344746 1.530096 6 1 0 0.388944 0.837496 2.060074 7 6 0 -0.376795 1.498841 -1.230555 8 1 0 -0.161960 0.976102 -2.153826 9 1 0 -1.444599 1.735990 -1.193666 10 1 0 0.135898 2.461558 -1.175951 11 6 0 2.008570 -0.279863 -0.263131 12 1 0 2.374939 0.197525 0.640999 13 1 0 2.515750 -1.237029 -0.382368 14 1 0 2.212712 0.343076 -1.129189 15 6 0 0.240640 -1.610561 0.998662 16 1 0 -0.823100 -1.777816 1.136913 17 1 0 0.725685 -2.555513 0.758834 18 1 0 0.673286 -1.245717 1.925885 19 8 0 -2.485266 -0.420791 0.008895 20 1 0 -3.298366 0.086977 -0.083382 21 1 0 -2.416146 -0.946154 -0.796296 22 8 0 0.026583 -1.205787 -1.387884 23 1 0 0.502000 -2.027075 -1.551814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.469651 0.000000 3 C 1.462726 2.548854 0.000000 4 H 2.121219 3.373055 1.088050 0.000000 5 H 2.038930 3.113440 1.098438 1.752536 0.000000 6 H 2.148392 2.681148 1.083530 1.796764 1.758771 7 C 1.465490 2.543983 2.518245 2.664067 2.887624 8 H 2.137401 2.644450 3.448115 3.676115 3.847671 9 H 2.071534 3.228323 2.814722 2.967734 2.761740 10 H 2.100844 3.289277 2.699590 2.394810 3.221819 11 C 2.311356 1.584547 3.109833 3.587243 4.026307 12 H 2.585942 2.236034 2.843142 3.188511 3.867167 13 H 3.253326 2.137550 4.067523 4.630114 4.919425 14 H 2.555868 2.223944 3.513772 3.745126 4.448239 15 C 2.558423 1.527817 3.007260 4.024221 3.334552 16 H 2.851206 2.155620 3.213486 4.296723 3.170853 17 H 3.452374 2.132889 4.042923 5.016578 4.421753 18 H 2.866571 2.186011 2.806911 3.756992 3.226781 19 O 2.668704 2.970688 3.203069 4.049424 2.656820 20 H 3.290092 3.842113 3.663785 4.354485 2.923792 21 H 2.972067 2.969510 3.843305 4.677716 3.480843 22 O 2.346444 1.411664 3.699900 4.456036 4.067897 23 H 3.179960 1.951375 4.456794 5.239756 4.878182 6 7 8 9 10 6 H 0.000000 7 C 3.442669 0.000000 8 H 4.252018 1.082516 0.000000 9 H 3.841353 1.094444 1.773275 0.000000 10 H 3.629527 1.092089 1.803202 1.739176 0.000000 11 C 3.044497 3.128844 3.140602 4.105355 3.443186 12 H 2.523394 3.573259 3.853970 4.507965 3.666123 13 H 3.846099 4.070777 3.899506 5.018109 4.469118 14 H 3.707018 2.837537 2.662644 3.914115 2.967038 15 C 2.672372 3.875438 4.097694 4.341168 4.617583 16 H 3.026736 4.067010 4.341674 4.262005 4.923546 17 H 3.649539 4.648755 4.663026 5.190318 5.409459 18 H 2.106806 4.312584 4.719974 4.807038 4.863544 19 O 3.748559 3.109160 3.467913 2.679710 4.072136 20 H 4.330581 3.441648 3.861907 2.718166 4.315844 21 H 4.382783 3.213337 3.258728 2.880227 4.274291 22 O 4.024267 2.739065 2.320098 3.294867 3.675089 23 H 4.611321 3.647955 3.134060 4.251845 4.519196 11 12 13 14 15 11 C 0.000000 12 H 1.086083 0.000000 13 H 1.089778 1.767782 0.000000 14 H 1.086178 1.783555 1.773783 0.000000 15 C 2.547245 2.819988 2.687544 3.497644 0.000000 16 H 3.496047 3.791485 3.707909 4.341607 1.085648 17 H 2.805137 3.211408 2.499015 3.765328 1.088908 18 H 2.740009 2.574782 2.953436 3.771945 1.086294 19 O 4.504267 4.939986 5.082272 4.893846 3.134606 20 H 5.322636 5.720432 5.970455 5.615272 4.071489 21 H 4.506254 5.131112 4.957776 4.816561 3.274420 22 O 2.459813 3.405940 2.684771 2.691665 2.430075 23 H 2.642576 3.642139 2.459058 2.953432 2.597446 16 17 18 19 20 16 H 0.000000 17 H 1.773836 0.000000 18 H 1.773352 1.755084 0.000000 19 O 2.424198 3.928060 3.785736 0.000000 20 H 3.330693 4.887236 4.646207 0.963055 0.000000 21 H 2.639460 3.857404 4.128510 0.963908 1.534249 22 O 2.724661 2.630381 3.376519 2.979361 3.798453 23 H 3.007869 2.380835 3.568508 3.733594 4.590021 21 22 23 21 H 0.000000 22 O 2.526718 0.000000 23 H 3.202307 0.963021 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9908419 1.6730476 1.4670977 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.0123321614 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 438.9771916322 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32309. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.26D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001638 -0.000195 0.000717 Rot= 1.000000 0.000040 0.000105 0.000017 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 1511 1442. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1486. Iteration 1 A^-1*A deviation from orthogonality is 2.54D-15 for 1511 1442. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -388.117861198 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20336861D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16814 -19.15262 -10.32327 -10.29202 -10.21526 Alpha occ. eigenvalues -- -10.21140 -10.21035 -10.18983 -1.07709 -1.03694 Alpha occ. eigenvalues -- -0.89658 -0.80408 -0.75915 -0.72869 -0.68368 Alpha occ. eigenvalues -- -0.58554 -0.55870 -0.53631 -0.52839 -0.50699 Alpha occ. eigenvalues -- -0.48032 -0.46025 -0.45455 -0.44069 -0.43404 Alpha occ. eigenvalues -- -0.42782 -0.42349 -0.41572 -0.40052 -0.39598 Alpha occ. eigenvalues -- -0.37084 -0.34299 -0.32351 Alpha virt. eigenvalues -- -0.14254 -0.00034 0.02925 0.04475 0.05768 Alpha virt. eigenvalues -- 0.06492 0.07208 0.08047 0.08491 0.09640 Alpha virt. eigenvalues -- 0.10980 0.11215 0.11446 0.12430 0.13054 Alpha virt. eigenvalues -- 0.13435 0.14072 0.14464 0.15265 0.16617 Alpha virt. eigenvalues -- 0.18234 0.19447 0.19888 0.21032 0.22311 Alpha virt. eigenvalues -- 0.24028 0.24343 0.27293 0.28326 0.29385 Alpha virt. eigenvalues -- 0.30223 0.31420 0.32406 0.33195 0.35002 Alpha virt. eigenvalues -- 0.35713 0.37480 0.38209 0.38642 0.39750 Alpha virt. eigenvalues -- 0.39909 0.41114 0.41461 0.41842 0.42604 Alpha virt. eigenvalues -- 0.43276 0.43909 0.44304 0.45070 0.45513 Alpha virt. eigenvalues -- 0.46207 0.47268 0.47928 0.48685 0.48844 Alpha virt. eigenvalues -- 0.49805 0.50500 0.52199 0.53248 0.54337 Alpha virt. eigenvalues -- 0.55815 0.56295 0.59175 0.60951 0.61511 Alpha virt. eigenvalues -- 0.62739 0.65767 0.68060 0.69058 0.70139 Alpha virt. eigenvalues -- 0.71170 0.73434 0.75912 0.77444 0.78001 Alpha virt. eigenvalues -- 0.79062 0.79525 0.81105 0.84569 0.84917 Alpha virt. eigenvalues -- 0.87178 0.88057 0.89480 0.90310 0.90561 Alpha virt. eigenvalues -- 0.92739 0.94380 0.95761 0.96104 0.97057 Alpha virt. eigenvalues -- 0.97763 0.99528 1.00527 1.01833 1.02031 Alpha virt. eigenvalues -- 1.03835 1.05660 1.06627 1.07119 1.08771 Alpha virt. eigenvalues -- 1.10055 1.11277 1.12728 1.13122 1.15824 Alpha virt. eigenvalues -- 1.16637 1.17241 1.18940 1.19757 1.21065 Alpha virt. eigenvalues -- 1.22927 1.24820 1.25640 1.26320 1.27212 Alpha virt. eigenvalues -- 1.28186 1.31093 1.32032 1.33466 1.34414 Alpha virt. eigenvalues -- 1.35143 1.36534 1.39452 1.39732 1.40864 Alpha virt. eigenvalues -- 1.42448 1.42580 1.43763 1.44607 1.45813 Alpha virt. eigenvalues -- 1.46592 1.47601 1.49258 1.50443 1.50769 Alpha virt. eigenvalues -- 1.51427 1.53482 1.53589 1.54978 1.55437 Alpha virt. eigenvalues -- 1.56722 1.58269 1.59882 1.62852 1.64248 Alpha virt. eigenvalues -- 1.67634 1.69164 1.72059 1.75396 1.76409 Alpha virt. eigenvalues -- 1.79585 1.82410 1.84391 1.86042 1.88592 Alpha virt. eigenvalues -- 1.90730 1.92407 1.96244 1.96462 1.98542 Alpha virt. eigenvalues -- 1.98837 2.01948 2.03819 2.06102 2.07081 Alpha virt. eigenvalues -- 2.10443 2.11759 2.15551 2.16428 2.21215 Alpha virt. eigenvalues -- 2.25654 2.29012 2.29926 2.31476 2.32825 Alpha virt. eigenvalues -- 2.39419 2.41842 2.43458 2.44147 2.47120 Alpha virt. eigenvalues -- 2.48051 2.51193 2.52672 2.54684 2.56364 Alpha virt. eigenvalues -- 2.59063 2.60348 2.61173 2.63797 2.65549 Alpha virt. eigenvalues -- 2.68339 2.69638 2.70378 2.71280 2.72955 Alpha virt. eigenvalues -- 2.74574 2.75607 2.76631 2.78079 2.80293 Alpha virt. eigenvalues -- 2.80984 2.82238 2.83949 2.85509 2.86383 Alpha virt. eigenvalues -- 2.88686 2.89704 2.91369 2.92329 2.95086 Alpha virt. eigenvalues -- 2.96045 2.97439 2.98694 2.99013 3.00401 Alpha virt. eigenvalues -- 3.01640 3.02428 3.04031 3.05218 3.06134 Alpha virt. eigenvalues -- 3.07453 3.08595 3.08852 3.10634 3.12486 Alpha virt. eigenvalues -- 3.13547 3.14296 3.17126 3.18509 3.18651 Alpha virt. eigenvalues -- 3.20648 3.21261 3.22789 3.23261 3.26384 Alpha virt. eigenvalues -- 3.27562 3.29322 3.29989 3.30909 3.31232 Alpha virt. eigenvalues -- 3.32940 3.33779 3.34527 3.34886 3.37693 Alpha virt. eigenvalues -- 3.38431 3.39473 3.39824 3.41644 3.42213 Alpha virt. eigenvalues -- 3.43228 3.43798 3.44584 3.44965 3.48882 Alpha virt. eigenvalues -- 3.50076 3.51511 3.51975 3.52732 3.55688 Alpha virt. eigenvalues -- 3.56609 3.57641 3.59040 3.59574 3.61193 Alpha virt. eigenvalues -- 3.63149 3.65347 3.65974 3.68653 3.69964 Alpha virt. eigenvalues -- 3.70622 3.71722 3.72125 3.72633 3.76398 Alpha virt. eigenvalues -- 3.77624 3.79762 3.82007 3.82807 3.85950 Alpha virt. eigenvalues -- 3.86011 3.87488 3.88559 3.89886 3.90849 Alpha virt. eigenvalues -- 3.91475 3.93765 3.94117 3.96424 3.97760 Alpha virt. eigenvalues -- 3.99110 4.00437 4.01510 4.02750 4.03351 Alpha virt. eigenvalues -- 4.04304 4.05350 4.05891 4.07681 4.08015 Alpha virt. eigenvalues -- 4.08819 4.09655 4.10525 4.11048 4.12283 Alpha virt. eigenvalues -- 4.13717 4.14594 4.14991 4.15480 4.16792 Alpha virt. eigenvalues -- 4.18027 4.18759 4.20590 4.21413 4.22128 Alpha virt. eigenvalues -- 4.23206 4.24738 4.27674 4.29173 4.29850 Alpha virt. eigenvalues -- 4.31456 4.35902 4.38726 4.40397 4.41519 Alpha virt. eigenvalues -- 4.42168 4.44730 4.46912 4.48127 4.51572 Alpha virt. eigenvalues -- 4.52240 4.55210 4.56325 4.58293 4.61191 Alpha virt. eigenvalues -- 4.61914 4.63351 4.63924 4.65497 4.67067 Alpha virt. eigenvalues -- 4.70367 4.71522 4.71913 4.73909 4.74893 Alpha virt. eigenvalues -- 4.75362 4.76927 4.77384 4.80070 4.83202 Alpha virt. eigenvalues -- 4.85657 4.89475 4.97457 5.02951 5.05839 Alpha virt. eigenvalues -- 5.07101 5.08839 5.09374 5.12873 5.13788 Alpha virt. eigenvalues -- 5.16465 5.17919 5.21360 5.21728 5.22463 Alpha virt. eigenvalues -- 5.24427 5.25973 5.27511 5.28810 5.31942 Alpha virt. eigenvalues -- 5.32707 5.33098 5.33978 5.35094 5.36919 Alpha virt. eigenvalues -- 5.37168 5.37638 5.38262 5.41311 5.44384 Alpha virt. eigenvalues -- 5.46269 5.50458 5.52037 5.53929 5.56201 Alpha virt. eigenvalues -- 5.58802 5.61892 5.62353 5.63229 5.64015 Alpha virt. eigenvalues -- 5.66231 5.66861 5.68087 5.70963 5.74510 Alpha virt. eigenvalues -- 5.79334 5.91713 6.05288 6.10694 6.40299 Alpha virt. eigenvalues -- 6.45876 6.48171 6.54417 6.57094 6.61515 Alpha virt. eigenvalues -- 6.67403 6.72711 6.73656 6.76669 6.88673 Alpha virt. eigenvalues -- 6.93792 7.07422 7.37292 7.38422 7.39515 Alpha virt. eigenvalues -- 7.47547 7.70663 22.73887 22.82808 23.55381 Alpha virt. eigenvalues -- 23.58796 23.76077 23.77299 43.77548 44.30430 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268038 0.250091 0.302591 -0.024722 -0.020374 -0.041488 2 C 0.250091 4.753958 -0.027666 0.002290 -0.000397 0.007220 3 C 0.302591 -0.027666 4.799243 0.406729 0.380904 0.426810 4 H -0.024722 0.002290 0.406729 0.511343 -0.009648 -0.018694 5 H -0.020374 -0.000397 0.380904 -0.009648 0.496929 -0.011706 6 H -0.041488 0.007220 0.426810 -0.018694 -0.011706 0.522627 7 C 0.282671 -0.027335 -0.039123 -0.006138 -0.005988 0.004989 8 H -0.030822 -0.007091 0.004403 0.000045 -0.000093 -0.000202 9 H -0.028077 0.003246 -0.003280 0.000746 -0.002274 0.000163 10 H -0.030518 0.002110 -0.009243 0.001068 0.001211 -0.000008 11 C -0.020473 0.308210 -0.009381 -0.001548 0.001791 -0.002898 12 H -0.003283 -0.026274 -0.006343 0.000089 0.000075 0.000266 13 H 0.012000 -0.033293 0.000466 0.000069 -0.000048 -0.000015 14 H -0.003883 -0.031191 0.001329 0.000100 -0.000078 0.000080 15 C -0.055257 0.326900 -0.008631 0.000378 -0.000884 -0.006160 16 H -0.003744 -0.040086 -0.001301 -0.000033 0.000484 -0.000099 17 H 0.014648 -0.030534 0.000381 0.000017 0.000014 0.000146 18 H -0.013291 -0.016347 -0.002215 0.000122 0.000396 -0.001328 19 O -0.002237 0.023186 -0.017009 0.000540 0.009078 0.000280 20 H -0.000200 -0.003830 0.000862 -0.000057 -0.000918 -0.000017 21 H -0.004192 -0.006881 0.002501 -0.000091 -0.000627 -0.000029 22 O -0.084700 0.261654 -0.000090 -0.000096 0.000035 0.000055 23 H 0.010102 -0.027240 -0.000432 0.000023 0.000006 -0.000026 7 8 9 10 11 12 1 C 0.282671 -0.030822 -0.028077 -0.030518 -0.020473 -0.003283 2 C -0.027335 -0.007091 0.003246 0.002110 0.308210 -0.026274 3 C -0.039123 0.004403 -0.003280 -0.009243 -0.009381 -0.006343 4 H -0.006138 0.000045 0.000746 0.001068 -0.001548 0.000089 5 H -0.005988 -0.000093 -0.002274 0.001211 0.001791 0.000075 6 H 0.004989 -0.000202 0.000163 -0.000008 -0.002898 0.000266 7 C 4.815915 0.419421 0.387108 0.401481 -0.001767 0.002248 8 H 0.419421 0.509319 -0.013976 -0.018108 -0.001798 0.000200 9 H 0.387108 -0.013976 0.504083 -0.007213 0.000993 -0.000041 10 H 0.401481 -0.018108 -0.007213 0.512165 -0.001334 0.000137 11 C -0.001767 -0.001798 0.000993 -0.001334 4.897551 0.404715 12 H 0.002248 0.000200 -0.000041 0.000137 0.404715 0.529681 13 H -0.000392 -0.000112 -0.000027 0.000074 0.393980 -0.016019 14 H -0.005065 0.001315 0.000125 -0.000599 0.411454 -0.010191 15 C 0.004276 0.000905 0.000206 -0.000100 -0.027464 -0.005645 16 H 0.000504 0.000033 -0.000096 -0.000090 0.006167 -0.000171 17 H -0.000605 -0.000036 0.000013 0.000014 -0.009541 0.000611 18 H -0.000433 -0.000142 -0.000020 -0.000057 -0.006613 -0.001068 19 O -0.001237 -0.001701 0.009338 0.001766 0.001291 -0.000033 20 H 0.000611 -0.000023 0.000728 -0.000007 -0.000079 0.000001 21 H 0.000847 -0.000040 -0.000160 -0.000033 0.000073 -0.000033 22 O -0.010335 0.017050 -0.000219 0.001085 -0.032097 0.004760 23 H 0.000076 -0.001040 0.000056 -0.000006 -0.006142 0.000343 13 14 15 16 17 18 1 C 0.012000 -0.003883 -0.055257 -0.003744 0.014648 -0.013291 2 C -0.033293 -0.031191 0.326900 -0.040086 -0.030534 -0.016347 3 C 0.000466 0.001329 -0.008631 -0.001301 0.000381 -0.002215 4 H 0.000069 0.000100 0.000378 -0.000033 0.000017 0.000122 5 H -0.000048 -0.000078 -0.000884 0.000484 0.000014 0.000396 6 H -0.000015 0.000080 -0.006160 -0.000099 0.000146 -0.001328 7 C -0.000392 -0.005065 0.004276 0.000504 -0.000605 -0.000433 8 H -0.000112 0.001315 0.000905 0.000033 -0.000036 -0.000142 9 H -0.000027 0.000125 0.000206 -0.000096 0.000013 -0.000020 10 H 0.000074 -0.000599 -0.000100 -0.000090 0.000014 -0.000057 11 C 0.393980 0.411454 -0.027464 0.006167 -0.009541 -0.006613 12 H -0.016019 -0.010191 -0.005645 -0.000171 0.000611 -0.001068 13 H 0.544933 -0.017797 -0.011755 0.000041 0.002872 0.000590 14 H -0.017797 0.504224 0.006570 -0.000260 0.000006 -0.000244 15 C -0.011755 0.006570 4.887352 0.408285 0.397060 0.397437 16 H 0.000041 -0.000260 0.408285 0.531502 -0.017682 -0.015466 17 H 0.002872 0.000006 0.397060 -0.017682 0.558350 -0.018799 18 H 0.000590 -0.000244 0.397437 -0.015466 -0.018799 0.578869 19 O -0.000017 -0.000057 -0.028625 0.022302 0.000613 0.000441 20 H 0.000002 0.000000 0.002273 -0.001085 -0.000030 -0.000026 21 H -0.000005 -0.000001 0.003383 -0.001937 -0.000212 0.000058 22 O -0.001957 0.002712 -0.021937 -0.000358 -0.003267 0.005668 23 H 0.003237 -0.000462 -0.004811 -0.000687 0.003098 0.000349 19 20 21 22 23 1 C -0.002237 -0.000200 -0.004192 -0.084700 0.010102 2 C 0.023186 -0.003830 -0.006881 0.261654 -0.027240 3 C -0.017009 0.000862 0.002501 -0.000090 -0.000432 4 H 0.000540 -0.000057 -0.000091 -0.000096 0.000023 5 H 0.009078 -0.000918 -0.000627 0.000035 0.000006 6 H 0.000280 -0.000017 -0.000029 0.000055 -0.000026 7 C -0.001237 0.000611 0.000847 -0.010335 0.000076 8 H -0.001701 -0.000023 -0.000040 0.017050 -0.001040 9 H 0.009338 0.000728 -0.000160 -0.000219 0.000056 10 H 0.001766 -0.000007 -0.000033 0.001085 -0.000006 11 C 0.001291 -0.000079 0.000073 -0.032097 -0.006142 12 H -0.000033 0.000001 -0.000033 0.004760 0.000343 13 H -0.000017 0.000002 -0.000005 -0.001957 0.003237 14 H -0.000057 0.000000 -0.000001 0.002712 -0.000462 15 C -0.028625 0.002273 0.003383 -0.021937 -0.004811 16 H 0.022302 -0.001085 -0.001937 -0.000358 -0.000687 17 H 0.000613 -0.000030 -0.000212 -0.003267 0.003098 18 H 0.000441 -0.000026 0.000058 0.005668 0.000349 19 O 7.787589 0.306678 0.300215 -0.008280 0.000249 20 H 0.306678 0.485641 -0.010709 0.000312 0.000010 21 H 0.300215 -0.010709 0.468384 0.013904 -0.000590 22 O -0.008280 0.000312 0.013904 7.909774 0.327767 23 H 0.000249 0.000010 -0.000590 0.327767 0.477400 Mulliken charges: 1 1 C 0.227122 2 C 0.339300 3 C -0.201504 4 H 0.137469 5 H 0.162108 6 H 0.120034 7 C -0.221727 8 H 0.122493 9 H 0.148578 10 H 0.146203 11 C -0.305091 12 H 0.125975 13 H 0.123173 14 H 0.141914 15 C -0.263755 16 H 0.113779 17 H 0.102864 18 H 0.092119 19 O -0.404370 20 H 0.219864 21 H 0.236176 22 O -0.381439 23 H 0.218719 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227122 2 C 0.339300 3 C 0.218107 7 C 0.195546 11 C 0.085970 15 C 0.045007 19 O 0.051669 22 O -0.162721 Electronic spatial extent (au): = 1076.6939 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2311 Y= 1.7989 Z= -0.5941 Tot= 1.9085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0417 YY= -35.6933 ZZ= -44.0418 XY= -5.3115 XZ= 2.3618 YZ= 2.5800 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8839 YY= 2.2323 ZZ= -6.1162 XY= -5.3115 XZ= 2.3618 YZ= 2.5800 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5118 YYY= 8.2211 ZZZ= 12.8054 XYY= 5.5871 XXY= 6.2029 XXZ= -7.4655 XZZ= 2.0143 YZZ= 5.5474 YYZ= -4.8838 XYZ= -0.2448 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.6155 YYYY= -401.3462 ZZZZ= -324.9037 XXXY= 0.7496 XXXZ= 23.6253 YYYX= 11.0235 YYYZ= 23.6831 ZZZX= 1.8501 ZZZY= 11.5215 XXYY= -153.9139 XXZZ= -134.3226 YYZZ= -113.2239 XXYZ= 13.0251 YYXZ= -3.0520 ZZXY= 3.9560 N-N= 4.389771916322D+02 E-N=-1.771215703623D+03 KE= 3.860715367078D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.923 -10.222 120.591 -0.536 3.004 112.839 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15681 LenP2D= 32309. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080705 0.000018700 0.000016450 2 6 -0.000007775 0.000002196 0.000019179 3 6 -0.000129535 0.000039847 0.000117046 4 1 -0.000319677 -0.000062314 0.000007010 5 1 0.000150481 -0.000256574 0.000121082 6 1 0.000082683 0.000169182 -0.000124376 7 6 -0.000170880 0.000171502 -0.000017989 8 1 -0.000270665 0.000014040 0.000102054 9 1 0.000312195 0.000295966 0.000128325 10 1 0.000149479 -0.000326949 -0.000066336 11 6 -0.000034219 -0.000040546 -0.000029944 12 1 0.000002017 -0.000061748 -0.000028166 13 1 -0.000043700 -0.000023101 -0.000080886 14 1 -0.000055342 0.000001563 -0.000013332 15 6 -0.000005166 0.000019457 0.000038400 16 1 0.000000173 0.000007737 0.000061466 17 1 -0.000000909 0.000017236 0.000052405 18 1 0.000001231 0.000036161 0.000028444 19 8 -0.000072497 0.000037892 -0.000152369 20 1 0.000323671 -0.000045936 -0.000335917 21 1 0.000261159 0.000000539 0.000113251 22 8 -0.000059504 -0.000030660 0.000042042 23 1 -0.000032514 0.000015809 0.000002161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335917 RMS 0.000128956 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 93 Step number 1 out of a maximum of 40 Point Number: 23 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09967 NET REACTION COORDINATE UP TO THIS POINT = 2.29586 # OF POINTS ALONG THE PATH = 93 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.071926 0.708740 -0.034027 2 6 0 0.469856 -0.651567 -0.166841 3 6 0 -0.145261 1.359122 1.274112 4 1 0 0.132367 2.409493 1.217676 5 1 0 -1.210803 1.329528 1.539071 6 1 0 0.397039 0.843319 2.057779 7 6 0 -0.379016 1.499450 -1.229114 8 1 0 -0.177362 0.972532 -2.152906 9 1 0 -1.441496 1.757501 -1.185173 10 1 0 0.151204 2.453341 -1.178815 11 6 0 2.006564 -0.281446 -0.264932 12 1 0 2.375036 0.194403 0.639166 13 1 0 2.513367 -1.238475 -0.386798 14 1 0 2.209356 0.342909 -1.130310 15 6 0 0.240521 -1.609565 1.001116 16 1 0 -0.822971 -1.777395 1.140551 17 1 0 0.725841 -2.554526 0.761931 18 1 0 0.673526 -1.243474 1.927694 19 8 0 -2.479922 -0.420577 0.005492 20 1 0 -3.288913 0.090766 -0.102739 21 1 0 -2.399954 -0.950161 -0.796011 22 8 0 0.022649 -1.207174 -1.385497 23 1 0 0.500298 -2.026745 -1.551428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470239 0.000000 3 C 1.462738 2.549036 0.000000 4 H 2.121569 3.376518 1.087907 0.000000 5 H 2.038886 3.107971 1.098389 1.753204 0.000000 6 H 2.147950 2.681216 1.083640 1.796866 1.758014 7 C 1.465524 2.544776 2.518030 2.660164 2.895443 8 H 2.137838 2.645949 3.448904 3.677174 3.850472 9 H 2.073828 3.239425 2.808383 2.945475 2.767288 10 H 2.098561 3.281171 2.702232 2.396966 3.241130 11 C 2.313850 1.583693 3.112952 3.598874 4.025060 12 H 2.589470 2.234955 2.848091 3.204819 3.867373 13 H 3.255738 2.137471 4.071171 4.642324 4.916610 14 H 2.557326 2.223312 3.515417 3.754690 4.449326 15 C 2.558062 1.527900 3.006070 4.026341 3.321747 16 H 2.850363 2.155960 3.211677 4.295189 3.156296 17 H 3.452373 2.132932 4.042003 5.020099 4.409128 18 H 2.866214 2.186071 2.805546 3.760472 3.212796 19 O 2.659956 2.963823 3.198026 4.037665 2.650546 20 H 3.276526 3.831907 3.658825 4.338796 2.923801 21 H 2.958427 2.953104 3.834298 4.664211 3.473280 22 O 2.346517 1.412026 3.699674 4.457446 4.063171 23 H 3.180066 1.951697 4.456963 5.242472 4.872742 6 7 8 9 10 6 H 0.000000 7 C 3.440412 0.000000 8 H 4.251647 1.082450 0.000000 9 H 3.838317 1.094251 1.775026 0.000000 10 H 3.623279 1.092506 1.802666 1.738082 0.000000 11 C 3.041489 3.129254 3.147450 4.110142 3.428791 12 H 2.519132 3.574692 3.862109 4.509702 3.654215 13 H 3.845604 4.070825 3.904832 5.025358 4.453831 14 H 3.701191 2.836727 2.671806 3.915712 2.948265 15 C 2.675383 3.876046 4.097525 4.352720 4.611647 16 H 3.032800 4.068185 4.338867 4.276336 4.922155 17 H 3.651394 4.649698 4.663924 5.204050 5.401429 18 H 2.109045 4.312414 4.720803 4.813430 4.856919 19 O 3.753161 3.102348 3.449814 2.690731 4.072445 20 H 4.338251 3.423538 3.829157 2.713414 4.309769 21 H 4.379938 3.205053 3.236948 2.898538 4.270688 22 O 4.025027 2.740731 2.319491 3.312574 3.668598 23 H 4.612407 3.648442 3.133155 4.269101 4.509088 11 12 13 14 15 11 C 0.000000 12 H 1.086093 0.000000 13 H 1.089773 1.767733 0.000000 14 H 1.086197 1.783410 1.773699 0.000000 15 C 2.546701 2.818061 2.688837 3.497348 0.000000 16 H 3.495642 3.790334 3.708690 4.341372 1.085645 17 H 2.803853 3.208041 2.499363 3.765172 1.088896 18 H 2.740455 2.573506 2.956672 3.771839 1.086306 19 O 4.496781 4.934609 5.075016 4.884904 3.131416 20 H 5.311019 5.713273 5.959365 5.599146 4.070200 21 H 4.488499 5.115691 4.938755 4.798909 3.261378 22 O 2.459382 3.405497 2.683665 2.692502 2.430085 23 H 2.640071 3.639621 2.455642 2.951860 2.599424 16 17 18 19 20 16 H 0.000000 17 H 1.773726 0.000000 18 H 1.773180 1.755162 0.000000 19 O 2.423799 3.924647 3.783682 0.000000 20 H 3.334166 4.885025 4.647986 0.963147 0.000000 21 H 2.630867 3.843405 4.117144 0.963982 1.534406 22 O 2.724178 2.630834 3.376713 2.969250 3.781079 23 H 3.009978 2.383496 3.570407 3.726324 4.576098 21 22 23 21 H 0.000000 22 O 2.506502 0.000000 23 H 3.184517 0.963005 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9922158 1.6758810 1.4699713 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.1948231020 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 439.1596476067 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15683 LenP2D= 32323. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.26D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001618 -0.000362 0.000655 Rot= 1.000000 0.000019 0.000108 -0.000028 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6840300. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1509. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1507 527. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1509. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 1481 1223. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -388.117954176 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20755160D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16816 -19.15300 -10.32341 -10.29194 -10.21523 Alpha occ. eigenvalues -- -10.21119 -10.21045 -10.18980 -1.07704 -1.03724 Alpha occ. eigenvalues -- -0.89650 -0.80409 -0.75916 -0.72861 -0.68367 Alpha occ. eigenvalues -- -0.58548 -0.55909 -0.53629 -0.52835 -0.50697 Alpha occ. eigenvalues -- -0.48027 -0.46036 -0.45446 -0.44083 -0.43403 Alpha occ. eigenvalues -- -0.42788 -0.42345 -0.41583 -0.40043 -0.39598 Alpha occ. eigenvalues -- -0.37092 -0.34332 -0.32357 Alpha virt. eigenvalues -- -0.14259 -0.00035 0.02935 0.04478 0.05752 Alpha virt. eigenvalues -- 0.06488 0.07216 0.08059 0.08480 0.09668 Alpha virt. eigenvalues -- 0.10929 0.11206 0.11479 0.12425 0.13044 Alpha virt. eigenvalues -- 0.13477 0.14070 0.14456 0.15234 0.16672 Alpha virt. eigenvalues -- 0.18211 0.19466 0.19904 0.21085 0.22279 Alpha virt. eigenvalues -- 0.24060 0.24358 0.27242 0.28316 0.29394 Alpha virt. eigenvalues -- 0.30232 0.31426 0.32435 0.33189 0.35011 Alpha virt. eigenvalues -- 0.35662 0.37491 0.38224 0.38630 0.39747 Alpha virt. eigenvalues -- 0.39923 0.41133 0.41405 0.41855 0.42550 Alpha virt. eigenvalues -- 0.43312 0.43896 0.44326 0.45006 0.45522 Alpha virt. eigenvalues -- 0.46201 0.47180 0.47890 0.48721 0.48885 Alpha virt. eigenvalues -- 0.49779 0.50491 0.52270 0.53278 0.54242 Alpha virt. eigenvalues -- 0.55811 0.56214 0.59116 0.60994 0.61499 Alpha virt. eigenvalues -- 0.62976 0.65857 0.68176 0.68956 0.70144 Alpha virt. eigenvalues -- 0.71242 0.73450 0.75849 0.77406 0.78138 Alpha virt. eigenvalues -- 0.79182 0.79559 0.81127 0.84618 0.84984 Alpha virt. eigenvalues -- 0.87159 0.88110 0.89469 0.90305 0.90501 Alpha virt. eigenvalues -- 0.92725 0.94300 0.95763 0.96066 0.96973 Alpha virt. eigenvalues -- 0.97743 0.99651 1.00466 1.01865 1.02004 Alpha virt. eigenvalues -- 1.03868 1.05800 1.06671 1.07171 1.08767 Alpha virt. eigenvalues -- 1.10187 1.11360 1.12840 1.13173 1.15830 Alpha virt. eigenvalues -- 1.16555 1.17370 1.18862 1.19725 1.21172 Alpha virt. eigenvalues -- 1.22950 1.24694 1.25680 1.26282 1.27174 Alpha virt. eigenvalues -- 1.28326 1.31120 1.32055 1.33395 1.34363 Alpha virt. eigenvalues -- 1.35261 1.36503 1.39369 1.39619 1.40860 Alpha virt. eigenvalues -- 1.42494 1.42654 1.43715 1.44630 1.45901 Alpha virt. eigenvalues -- 1.46696 1.47596 1.49306 1.50548 1.50787 Alpha virt. eigenvalues -- 1.51419 1.53530 1.53672 1.55012 1.55456 Alpha virt. eigenvalues -- 1.56663 1.58209 1.59974 1.62878 1.64233 Alpha virt. eigenvalues -- 1.67681 1.68836 1.71866 1.75428 1.76543 Alpha virt. eigenvalues -- 1.79548 1.82470 1.84443 1.86061 1.88626 Alpha virt. eigenvalues -- 1.90754 1.92469 1.96066 1.96415 1.98746 Alpha virt. eigenvalues -- 1.98831 2.02089 2.03877 2.06141 2.07251 Alpha virt. eigenvalues -- 2.10461 2.11820 2.15405 2.16509 2.21253 Alpha virt. eigenvalues -- 2.25518 2.29026 2.29913 2.31433 2.32738 Alpha virt. eigenvalues -- 2.39652 2.41903 2.43497 2.44176 2.46981 Alpha virt. eigenvalues -- 2.48044 2.51224 2.52694 2.54747 2.56529 Alpha virt. eigenvalues -- 2.59105 2.60472 2.61170 2.63922 2.65781 Alpha virt. eigenvalues -- 2.68379 2.69740 2.70371 2.71410 2.72928 Alpha virt. eigenvalues -- 2.74489 2.75431 2.76552 2.78177 2.80213 Alpha virt. eigenvalues -- 2.80994 2.82269 2.83896 2.85423 2.86325 Alpha virt. eigenvalues -- 2.88701 2.89603 2.91281 2.92285 2.95251 Alpha virt. eigenvalues -- 2.96042 2.97453 2.98685 2.99132 3.00448 Alpha virt. eigenvalues -- 3.01606 3.02429 3.04040 3.05144 3.06112 Alpha virt. eigenvalues -- 3.07471 3.08555 3.08800 3.10583 3.12505 Alpha virt. eigenvalues -- 3.13541 3.14285 3.17026 3.18597 3.18828 Alpha virt. eigenvalues -- 3.20726 3.21200 3.22789 3.23353 3.26340 Alpha virt. eigenvalues -- 3.27585 3.29237 3.30037 3.30926 3.31354 Alpha virt. eigenvalues -- 3.33038 3.33690 3.34494 3.34892 3.37658 Alpha virt. eigenvalues -- 3.38459 3.39455 3.39929 3.41566 3.42305 Alpha virt. eigenvalues -- 3.43270 3.43924 3.44787 3.44972 3.48878 Alpha virt. eigenvalues -- 3.50036 3.51655 3.51874 3.52624 3.55696 Alpha virt. eigenvalues -- 3.56606 3.57656 3.59099 3.59576 3.61306 Alpha virt. eigenvalues -- 3.63116 3.65485 3.66097 3.68627 3.70027 Alpha virt. eigenvalues -- 3.70624 3.71816 3.72180 3.72688 3.76456 Alpha virt. eigenvalues -- 3.77702 3.79941 3.82054 3.82717 3.85941 Alpha virt. eigenvalues -- 3.86169 3.87464 3.88601 3.89685 3.90923 Alpha virt. eigenvalues -- 3.91475 3.93795 3.94089 3.96505 3.97914 Alpha virt. eigenvalues -- 3.99081 4.00441 4.01476 4.02766 4.03423 Alpha virt. eigenvalues -- 4.04404 4.05310 4.05798 4.07763 4.08049 Alpha virt. eigenvalues -- 4.08803 4.09695 4.10570 4.11099 4.12373 Alpha virt. eigenvalues -- 4.13572 4.14699 4.14924 4.15430 4.16807 Alpha virt. eigenvalues -- 4.18028 4.18690 4.20555 4.21448 4.22031 Alpha virt. eigenvalues -- 4.23339 4.24628 4.27710 4.29483 4.29811 Alpha virt. eigenvalues -- 4.31489 4.35896 4.38871 4.40340 4.41449 Alpha virt. eigenvalues -- 4.42174 4.44753 4.46965 4.48106 4.51578 Alpha virt. eigenvalues -- 4.52483 4.55015 4.56301 4.58278 4.61249 Alpha virt. eigenvalues -- 4.62063 4.63392 4.64020 4.65423 4.67007 Alpha virt. eigenvalues -- 4.70607 4.71468 4.71807 4.73947 4.74901 Alpha virt. eigenvalues -- 4.75236 4.77016 4.77358 4.80111 4.83065 Alpha virt. eigenvalues -- 4.85671 4.89412 4.97504 5.03038 5.05854 Alpha virt. eigenvalues -- 5.07040 5.08830 5.09356 5.12766 5.13718 Alpha virt. eigenvalues -- 5.16218 5.17930 5.21351 5.21604 5.22434 Alpha virt. eigenvalues -- 5.24299 5.26130 5.27410 5.28812 5.32038 Alpha virt. eigenvalues -- 5.32742 5.33158 5.33853 5.35198 5.36984 Alpha virt. eigenvalues -- 5.37251 5.37688 5.38330 5.41422 5.44584 Alpha virt. eigenvalues -- 5.46243 5.50275 5.51814 5.53941 5.56096 Alpha virt. eigenvalues -- 5.58791 5.61847 5.62336 5.63126 5.63996 Alpha virt. eigenvalues -- 5.66248 5.66862 5.67843 5.71010 5.74527 Alpha virt. eigenvalues -- 5.79284 5.91673 6.05177 6.10744 6.40312 Alpha virt. eigenvalues -- 6.45889 6.48154 6.54355 6.57051 6.61509 Alpha virt. eigenvalues -- 6.67500 6.72682 6.73688 6.76769 6.88775 Alpha virt. eigenvalues -- 6.93824 7.07401 7.37332 7.38437 7.39536 Alpha virt. eigenvalues -- 7.47569 7.70721 22.74027 22.82723 23.55282 Alpha virt. eigenvalues -- 23.58852 23.76052 23.77329 43.77515 44.30493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265657 0.252514 0.301748 -0.024868 -0.020299 -0.041629 2 C 0.252514 4.753174 -0.027748 0.002472 -0.000720 0.007340 3 C 0.301748 -0.027748 4.800495 0.406659 0.381169 0.426728 4 H -0.024868 0.002472 0.406659 0.511628 -0.009660 -0.018671 5 H -0.020299 -0.000720 0.381169 -0.009660 0.496467 -0.011596 6 H -0.041629 0.007340 0.426728 -0.018671 -0.011596 0.522236 7 C 0.281869 -0.027354 -0.038868 -0.005846 -0.006087 0.004946 8 H -0.031231 -0.006871 0.004384 0.000047 -0.000101 -0.000200 9 H -0.028000 0.003414 -0.003236 0.000708 -0.002222 0.000176 10 H -0.030179 0.001743 -0.009208 0.000973 0.001215 -0.000020 11 C -0.020247 0.307635 -0.009369 -0.001498 0.001789 -0.002911 12 H -0.003454 -0.026124 -0.006348 0.000095 0.000074 0.000283 13 H 0.011943 -0.033187 0.000472 0.000067 -0.000048 -0.000013 14 H -0.003858 -0.031452 0.001312 0.000093 -0.000077 0.000083 15 C -0.054864 0.326678 -0.008283 0.000373 -0.000943 -0.006259 16 H -0.003767 -0.039860 -0.001407 -0.000035 0.000509 -0.000083 17 H 0.014615 -0.030557 0.000363 0.000017 0.000016 0.000144 18 H -0.013398 -0.016121 -0.002165 0.000128 0.000377 -0.001323 19 O -0.002025 0.023207 -0.017348 0.000541 0.009116 0.000323 20 H -0.000274 -0.003895 0.000926 -0.000057 -0.000932 -0.000020 21 H -0.004340 -0.007193 0.002582 -0.000093 -0.000633 -0.000033 22 O -0.083966 0.260575 -0.000031 -0.000097 0.000035 0.000055 23 H 0.009747 -0.026647 -0.000444 0.000023 0.000006 -0.000026 7 8 9 10 11 12 1 C 0.281869 -0.031231 -0.028000 -0.030179 -0.020247 -0.003454 2 C -0.027354 -0.006871 0.003414 0.001743 0.307635 -0.026124 3 C -0.038868 0.004384 -0.003236 -0.009208 -0.009369 -0.006348 4 H -0.005846 0.000047 0.000708 0.000973 -0.001498 0.000095 5 H -0.006087 -0.000101 -0.002222 0.001215 0.001789 0.000074 6 H 0.004946 -0.000200 0.000176 -0.000020 -0.002911 0.000283 7 C 4.816137 0.419862 0.388024 0.400520 -0.001752 0.002314 8 H 0.419862 0.509002 -0.014119 -0.018053 -0.001703 0.000187 9 H 0.388024 -0.014119 0.503930 -0.007206 0.000971 -0.000041 10 H 0.400520 -0.018053 -0.007206 0.512093 -0.001323 0.000138 11 C -0.001752 -0.001703 0.000971 -0.001323 4.897361 0.404752 12 H 0.002314 0.000187 -0.000041 0.000138 0.404752 0.530054 13 H -0.000405 -0.000117 -0.000025 0.000075 0.394082 -0.016045 14 H -0.004968 0.001299 0.000128 -0.000641 0.411637 -0.010247 15 C 0.004267 0.000910 0.000158 -0.000097 -0.027598 -0.005621 16 H 0.000472 0.000037 -0.000081 -0.000091 0.006164 -0.000168 17 H -0.000602 -0.000037 0.000013 0.000014 -0.009563 0.000600 18 H -0.000451 -0.000142 -0.000019 -0.000056 -0.006713 -0.001049 19 O 0.000092 -0.001785 0.008450 0.001798 0.001334 -0.000033 20 H 0.000690 -0.000025 0.000684 -0.000006 -0.000080 0.000001 21 H 0.000906 -0.000036 -0.000191 -0.000034 0.000074 -0.000035 22 O -0.010962 0.017254 -0.000202 0.001081 -0.032146 0.004741 23 H 0.000199 -0.001073 0.000052 -0.000006 -0.006179 0.000344 13 14 15 16 17 18 1 C 0.011943 -0.003858 -0.054864 -0.003767 0.014615 -0.013398 2 C -0.033187 -0.031452 0.326678 -0.039860 -0.030557 -0.016121 3 C 0.000472 0.001312 -0.008283 -0.001407 0.000363 -0.002165 4 H 0.000067 0.000093 0.000373 -0.000035 0.000017 0.000128 5 H -0.000048 -0.000077 -0.000943 0.000509 0.000016 0.000377 6 H -0.000013 0.000083 -0.006259 -0.000083 0.000144 -0.001323 7 C -0.000405 -0.004968 0.004267 0.000472 -0.000602 -0.000451 8 H -0.000117 0.001299 0.000910 0.000037 -0.000037 -0.000142 9 H -0.000025 0.000128 0.000158 -0.000081 0.000013 -0.000019 10 H 0.000075 -0.000641 -0.000097 -0.000091 0.000014 -0.000056 11 C 0.394082 0.411637 -0.027598 0.006164 -0.009563 -0.006713 12 H -0.016045 -0.010247 -0.005621 -0.000168 0.000600 -0.001049 13 H 0.545169 -0.017831 -0.011780 0.000044 0.002880 0.000603 14 H -0.017831 0.504487 0.006587 -0.000262 0.000007 -0.000247 15 C -0.011780 0.006587 4.886894 0.408499 0.397196 0.397419 16 H 0.000044 -0.000262 0.408499 0.531549 -0.017689 -0.015507 17 H 0.002880 0.000007 0.397196 -0.017689 0.558168 -0.018771 18 H 0.000603 -0.000247 0.397419 -0.015507 -0.018771 0.578859 19 O -0.000019 -0.000058 -0.028510 0.021977 0.000611 0.000434 20 H 0.000002 0.000000 0.002274 -0.001075 -0.000030 -0.000026 21 H -0.000005 -0.000001 0.003451 -0.001943 -0.000215 0.000061 22 O -0.001982 0.002719 -0.022030 -0.000368 -0.003220 0.005675 23 H 0.003262 -0.000463 -0.004815 -0.000681 0.003081 0.000346 19 20 21 22 23 1 C -0.002025 -0.000274 -0.004340 -0.083966 0.009747 2 C 0.023207 -0.003895 -0.007193 0.260575 -0.026647 3 C -0.017348 0.000926 0.002582 -0.000031 -0.000444 4 H 0.000541 -0.000057 -0.000093 -0.000097 0.000023 5 H 0.009116 -0.000932 -0.000633 0.000035 0.000006 6 H 0.000323 -0.000020 -0.000033 0.000055 -0.000026 7 C 0.000092 0.000690 0.000906 -0.010962 0.000199 8 H -0.001785 -0.000025 -0.000036 0.017254 -0.001073 9 H 0.008450 0.000684 -0.000191 -0.000202 0.000052 10 H 0.001798 -0.000006 -0.000034 0.001081 -0.000006 11 C 0.001334 -0.000080 0.000074 -0.032146 -0.006179 12 H -0.000033 0.000001 -0.000035 0.004741 0.000344 13 H -0.000019 0.000002 -0.000005 -0.001982 0.003262 14 H -0.000058 0.000000 -0.000001 0.002719 -0.000463 15 C -0.028510 0.002274 0.003451 -0.022030 -0.004815 16 H 0.021977 -0.001075 -0.001943 -0.000368 -0.000681 17 H 0.000611 -0.000030 -0.000215 -0.003220 0.003081 18 H 0.000434 -0.000026 0.000061 0.005675 0.000346 19 O 7.787859 0.306625 0.299988 -0.008757 0.000267 20 H 0.306625 0.485174 -0.010650 0.000322 0.000010 21 H 0.299988 -0.010650 0.468218 0.014513 -0.000621 22 O -0.008757 0.000322 0.014513 7.911107 0.327534 23 H 0.000267 0.000010 -0.000621 0.327534 0.477437 Mulliken charges: 1 1 C 0.228308 2 C 0.338976 3 C -0.202384 4 H 0.137000 5 H 0.162543 6 H 0.120471 7 C -0.223006 8 H 0.122511 9 H 0.148633 10 H 0.147269 11 C -0.304716 12 H 0.125583 13 H 0.122858 14 H 0.141752 15 C -0.263906 16 H 0.113764 17 H 0.102957 18 H 0.092087 19 O -0.404089 20 H 0.220361 21 H 0.236230 22 O -0.381851 23 H 0.218647 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228308 2 C 0.338976 3 C 0.217630 7 C 0.195408 11 C 0.085476 15 C 0.044902 19 O 0.052503 22 O -0.163204 Electronic spatial extent (au): = 1075.3901 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2184 Y= 1.8088 Z= -0.6118 Tot= 1.9219 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2077 YY= -35.6801 ZZ= -44.0238 XY= -5.3417 XZ= 2.4007 YZ= 2.5578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7629 YY= 2.2904 ZZ= -6.0533 XY= -5.3417 XZ= 2.4007 YZ= 2.5578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.7282 YYY= 8.3019 ZZZ= 12.7590 XYY= 5.5674 XXY= 6.3659 XXZ= -7.6613 XZZ= 2.0684 YZZ= 5.5480 YYZ= -4.9651 XYZ= -0.1993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -364.1250 YYYY= -401.4382 ZZZZ= -324.9134 XXXY= 0.5517 XXXZ= 24.1505 YYYX= 11.1781 YYYZ= 23.4941 ZZZX= 1.6366 ZZZY= 11.6066 XXYY= -153.5915 XXZZ= -134.0901 YYZZ= -113.2352 XXYZ= 12.7638 YYXZ= -3.1753 ZZXY= 4.0288 N-N= 4.391596476067D+02 E-N=-1.771572292444D+03 KE= 3.860712348324D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.046 -9.999 120.567 -0.584 2.911 112.842 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15683 LenP2D= 32323. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000091462 0.000014081 0.000014605 2 6 -0.000006615 0.000001131 0.000018519 3 6 -0.000130754 0.000023487 0.000109680 4 1 -0.000339726 -0.000049723 0.000005441 5 1 0.000122633 -0.000268424 0.000134982 6 1 0.000086450 0.000167626 -0.000119487 7 6 -0.000210578 0.000205469 -0.000020300 8 1 -0.000320853 0.000019565 0.000121048 9 1 0.000380655 0.000330806 0.000149621 10 1 0.000170125 -0.000400095 -0.000084500 11 6 -0.000040140 -0.000036681 -0.000033216 12 1 0.000000185 -0.000042162 -0.000032069 13 1 -0.000035287 -0.000025228 -0.000070871 14 1 -0.000060303 -0.000004042 -0.000027073 15 6 -0.000000594 0.000018536 0.000040420 16 1 0.000005377 0.000004071 0.000063956 17 1 0.000005743 0.000016722 0.000054672 18 1 0.000005392 0.000037327 0.000029206 19 8 -0.000108975 0.000099710 -0.000176955 20 1 0.000389914 -0.000074604 -0.000312503 21 1 0.000273137 -0.000011311 0.000083682 22 8 -0.000064496 -0.000025390 0.000043733 23 1 -0.000029829 -0.000000871 0.000007407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000400095 RMS 0.000143324 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 94 Step number 1 out of a maximum of 40 Point Number: 24 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 2.39564 # OF POINTS ALONG THE PATH = 94 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076157 0.708036 -0.032849 2 6 0 0.468724 -0.651710 -0.165673 3 6 0 -0.149162 1.358411 1.275357 4 1 0 0.115372 2.411956 1.217087 5 1 0 -1.212241 1.314737 1.547942 6 1 0 0.404494 0.849033 2.055464 7 6 0 -0.381538 1.499882 -1.227636 8 1 0 -0.193962 0.968782 -2.151921 9 1 0 -1.437867 1.779845 -1.176115 10 1 0 0.167219 2.443982 -1.182076 11 6 0 2.004625 -0.282840 -0.266714 12 1 0 2.374948 0.192258 0.637052 13 1 0 2.511390 -1.239657 -0.390413 14 1 0 2.205982 0.342374 -1.131839 15 6 0 0.240597 -1.608691 1.003466 16 1 0 -0.822643 -1.777164 1.144036 17 1 0 0.726266 -2.553629 0.764945 18 1 0 0.673919 -1.241332 1.929409 19 8 0 -2.473615 -0.419318 0.001014 20 1 0 -3.279185 0.094030 -0.119964 21 1 0 -2.384931 -0.953448 -0.796551 22 8 0 0.019103 -1.208710 -1.383240 23 1 0 0.498662 -2.026828 -1.550780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470865 0.000000 3 C 1.462779 2.549302 0.000000 4 H 2.121878 3.379782 1.087809 0.000000 5 H 2.039037 3.103068 1.098338 1.753827 0.000000 6 H 2.147547 2.681381 1.083775 1.796996 1.757354 7 C 1.465535 2.545596 2.517734 2.656213 2.903132 8 H 2.138302 2.647703 3.449646 3.678132 3.852994 9 H 2.076075 3.250929 2.801443 2.922247 2.772673 10 H 2.096059 3.272200 2.705095 2.399937 3.260537 11 C 2.316502 1.582804 3.116166 3.610106 4.024110 12 H 2.592818 2.233907 2.852802 3.220121 3.867506 13 H 3.258336 2.137446 4.074713 4.653948 4.914018 14 H 2.559228 2.222554 3.517617 3.764475 4.450951 15 C 2.557636 1.527986 3.004918 4.028265 3.309626 16 H 2.849301 2.156296 3.209775 4.293476 3.142416 17 H 3.452363 2.132996 4.041158 5.023411 4.397175 18 H 2.865851 2.186121 2.804266 3.763759 3.199469 19 O 2.649506 2.956206 3.191764 4.024649 2.644049 20 H 3.262512 3.821654 3.652756 4.322442 2.923062 21 H 2.945200 2.938094 3.825723 4.651042 3.466484 22 O 2.346603 1.412402 3.699536 4.458720 4.059042 23 H 3.180253 1.952016 4.457193 5.245073 4.867784 6 7 8 9 10 6 H 0.000000 7 C 3.438051 0.000000 8 H 4.251421 1.082384 0.000000 9 H 3.834554 1.094013 1.776885 0.000000 10 H 3.616881 1.092948 1.802017 1.737070 0.000000 11 C 3.038761 3.129735 3.155051 4.114903 3.413138 12 H 2.515141 3.575634 3.870485 4.510605 3.640543 13 H 3.844990 4.071246 3.911399 5.033025 4.437461 14 H 3.696074 2.836241 2.681919 3.917387 2.928453 15 C 2.678427 3.876608 4.097399 4.364629 4.605012 16 H 3.038664 4.069205 4.335758 4.291143 4.920233 17 H 3.653367 4.650651 4.665009 5.218254 5.392545 18 H 2.111423 4.312212 4.721766 4.819899 4.849703 19 O 3.756727 3.093492 3.429106 2.700874 4.070896 20 H 4.344193 3.405835 3.796399 2.710697 4.304423 21 H 4.377650 3.196599 3.214396 2.917514 4.266688 22 O 4.025857 2.742480 2.318995 3.331234 3.661224 23 H 4.613507 3.649227 3.132854 4.287339 4.498215 11 12 13 14 15 11 C 0.000000 12 H 1.086117 0.000000 13 H 1.089775 1.767677 0.000000 14 H 1.086221 1.783272 1.773642 0.000000 15 C 2.546181 2.816582 2.689905 3.496987 0.000000 16 H 3.495235 3.789492 3.709343 4.341039 1.085644 17 H 2.802678 3.205372 2.499609 3.764861 1.088887 18 H 2.740883 2.572715 2.959371 3.771813 1.086320 19 O 4.488312 4.928198 5.067193 4.874645 3.128333 20 H 5.299266 5.705431 5.948329 5.583245 4.068196 21 H 4.471984 5.101402 4.921465 4.782055 3.250046 22 O 2.458895 3.405040 2.682938 2.692861 2.430105 23 H 2.637848 3.637499 2.452991 2.950182 2.601078 16 17 18 19 20 16 H 0.000000 17 H 1.773620 0.000000 18 H 1.773028 1.755233 0.000000 19 O 2.424037 3.921494 3.781718 0.000000 20 H 3.336714 4.882295 4.648672 0.962862 0.000000 21 H 2.623952 3.831239 4.107346 0.963986 1.534493 22 O 2.723748 2.631271 3.376905 2.958538 3.764532 23 H 3.011679 2.385771 3.572035 3.718412 4.562609 21 22 23 21 H 0.000000 22 O 2.487718 0.000000 23 H 3.167982 0.962997 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9941966 1.6787546 1.4731545 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.3992922838 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 439.3640806967 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15684 LenP2D= 32332. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.26D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001448 -0.000275 0.000412 Rot= 1.000000 0.000008 0.000158 -0.000024 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6849363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 1508 527. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1360 1266. Error on total polarization charges = 0.00879 SCF Done: E(RB3LYP) = -388.118055726 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20821509D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15684 LenP2D= 32332. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.58D-01 1.83D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.58D-02 1.86D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.86D-04 2.99D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.42D-07 9.29D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.13D-09 2.78D-06. 53 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.28D-12 1.39D-07. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.57D-15 3.58D-09. InvSVY: IOpt=1 It= 1 EMax= 4.72D-16 Solved reduced A of dimension 391 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16814 -19.15339 -10.32354 -10.29183 -10.21519 Alpha occ. eigenvalues -- -10.21094 -10.21052 -10.18976 -1.07695 -1.03766 Alpha occ. eigenvalues -- -0.89640 -0.80409 -0.75913 -0.72851 -0.68364 Alpha occ. eigenvalues -- -0.58540 -0.55963 -0.53625 -0.52829 -0.50694 Alpha occ. eigenvalues -- -0.48019 -0.46044 -0.45436 -0.44097 -0.43398 Alpha occ. eigenvalues -- -0.42792 -0.42339 -0.41592 -0.40033 -0.39597 Alpha occ. eigenvalues -- -0.37097 -0.34368 -0.32358 Alpha virt. eigenvalues -- -0.14260 -0.00035 0.02947 0.04481 0.05738 Alpha virt. eigenvalues -- 0.06484 0.07226 0.08072 0.08469 0.09702 Alpha virt. eigenvalues -- 0.10874 0.11200 0.11509 0.12420 0.13021 Alpha virt. eigenvalues -- 0.13525 0.14071 0.14448 0.15207 0.16730 Alpha virt. eigenvalues -- 0.18185 0.19475 0.19935 0.21147 0.22255 Alpha virt. eigenvalues -- 0.24093 0.24377 0.27187 0.28300 0.29399 Alpha virt. eigenvalues -- 0.30246 0.31434 0.32461 0.33192 0.35017 Alpha virt. eigenvalues -- 0.35624 0.37506 0.38243 0.38620 0.39742 Alpha virt. eigenvalues -- 0.39946 0.41125 0.41366 0.41870 0.42493 Alpha virt. eigenvalues -- 0.43353 0.43883 0.44349 0.44946 0.45529 Alpha virt. eigenvalues -- 0.46193 0.47104 0.47859 0.48758 0.48928 Alpha virt. eigenvalues -- 0.49762 0.50482 0.52349 0.53314 0.54128 Alpha virt. eigenvalues -- 0.55829 0.56124 0.59050 0.61050 0.61490 Alpha virt. eigenvalues -- 0.63213 0.65942 0.68279 0.68886 0.70150 Alpha virt. eigenvalues -- 0.71317 0.73479 0.75784 0.77363 0.78285 Alpha virt. eigenvalues -- 0.79268 0.79656 0.81167 0.84694 0.85058 Alpha virt. eigenvalues -- 0.87129 0.88134 0.89461 0.90282 0.90497 Alpha virt. eigenvalues -- 0.92706 0.94207 0.95768 0.96036 0.96897 Alpha virt. eigenvalues -- 0.97733 0.99713 1.00458 1.01861 1.01983 Alpha virt. eigenvalues -- 1.03924 1.05958 1.06733 1.07245 1.08750 Alpha virt. eigenvalues -- 1.10351 1.11448 1.12953 1.13250 1.15813 Alpha virt. eigenvalues -- 1.16475 1.17498 1.18816 1.19694 1.21290 Alpha virt. eigenvalues -- 1.22967 1.24544 1.25725 1.26255 1.27151 Alpha virt. eigenvalues -- 1.28460 1.31161 1.32090 1.33318 1.34316 Alpha virt. eigenvalues -- 1.35384 1.36468 1.39280 1.39503 1.40859 Alpha virt. eigenvalues -- 1.42510 1.42773 1.43656 1.44666 1.46012 Alpha virt. eigenvalues -- 1.46801 1.47587 1.49345 1.50612 1.50835 Alpha virt. eigenvalues -- 1.51438 1.53582 1.53743 1.55045 1.55483 Alpha virt. eigenvalues -- 1.56639 1.58169 1.60072 1.62883 1.64206 Alpha virt. eigenvalues -- 1.67696 1.68536 1.71646 1.75474 1.76688 Alpha virt. eigenvalues -- 1.79494 1.82518 1.84475 1.86076 1.88662 Alpha virt. eigenvalues -- 1.90770 1.92520 1.95846 1.96453 1.98771 Alpha virt. eigenvalues -- 1.99007 2.02242 2.03935 2.06182 2.07409 Alpha virt. eigenvalues -- 2.10481 2.11896 2.15227 2.16621 2.21306 Alpha virt. eigenvalues -- 2.25362 2.29007 2.29834 2.31450 2.32672 Alpha virt. eigenvalues -- 2.39879 2.41969 2.43550 2.44205 2.46875 Alpha virt. eigenvalues -- 2.48070 2.51254 2.52713 2.54761 2.56728 Alpha virt. eigenvalues -- 2.59113 2.60594 2.61184 2.64039 2.66021 Alpha virt. eigenvalues -- 2.68424 2.69807 2.70408 2.71566 2.72897 Alpha virt. eigenvalues -- 2.74416 2.75224 2.76489 2.78283 2.80098 Alpha virt. eigenvalues -- 2.81046 2.82296 2.83825 2.85346 2.86256 Alpha virt. eigenvalues -- 2.88652 2.89555 2.91175 2.92248 2.95424 Alpha virt. eigenvalues -- 2.96071 2.97469 2.98633 2.99311 3.00472 Alpha virt. eigenvalues -- 3.01577 3.02399 3.04059 3.05034 3.06133 Alpha virt. eigenvalues -- 3.07490 3.08523 3.08762 3.10562 3.12519 Alpha virt. eigenvalues -- 3.13559 3.14291 3.16923 3.18593 3.19128 Alpha virt. eigenvalues -- 3.20808 3.21189 3.22799 3.23472 3.26307 Alpha virt. eigenvalues -- 3.27628 3.29147 3.30086 3.30918 3.31499 Alpha virt. eigenvalues -- 3.33151 3.33633 3.34464 3.34903 3.37612 Alpha virt. eigenvalues -- 3.38448 3.39454 3.40077 3.41490 3.42354 Alpha virt. eigenvalues -- 3.43362 3.44043 3.44905 3.45114 3.48866 Alpha virt. eigenvalues -- 3.49997 3.51742 3.51868 3.52525 3.55711 Alpha virt. eigenvalues -- 3.56593 3.57661 3.59175 3.59567 3.61444 Alpha virt. eigenvalues -- 3.63075 3.65571 3.66257 3.68585 3.70094 Alpha virt. eigenvalues -- 3.70651 3.71905 3.72239 3.72745 3.76508 Alpha virt. eigenvalues -- 3.77777 3.80126 3.82099 3.82630 3.85839 Alpha virt. eigenvalues -- 3.86403 3.87470 3.88654 3.89491 3.90975 Alpha virt. eigenvalues -- 3.91522 3.93840 3.94061 3.96584 3.98036 Alpha virt. eigenvalues -- 3.99075 4.00459 4.01444 4.02798 4.03493 Alpha virt. eigenvalues -- 4.04510 4.05227 4.05762 4.07870 4.08093 Alpha virt. eigenvalues -- 4.08821 4.09742 4.10619 4.11166 4.12458 Alpha virt. eigenvalues -- 4.13462 4.14743 4.14906 4.15407 4.16826 Alpha virt. eigenvalues -- 4.18031 4.18609 4.20549 4.21443 4.21991 Alpha virt. eigenvalues -- 4.23459 4.24509 4.27759 4.29662 4.29919 Alpha virt. eigenvalues -- 4.31532 4.35909 4.39002 4.40286 4.41394 Alpha virt. eigenvalues -- 4.42195 4.44768 4.47009 4.48057 4.51599 Alpha virt. eigenvalues -- 4.52729 4.54770 4.56309 4.58285 4.61260 Alpha virt. eigenvalues -- 4.62259 4.63487 4.64123 4.65379 4.66956 Alpha virt. eigenvalues -- 4.70851 4.71391 4.71713 4.73969 4.74826 Alpha virt. eigenvalues -- 4.75187 4.77109 4.77339 4.80171 4.82907 Alpha virt. eigenvalues -- 4.85682 4.89437 4.97570 5.03135 5.05880 Alpha virt. eigenvalues -- 5.07013 5.08828 5.09346 5.12598 5.13664 Alpha virt. eigenvalues -- 5.15996 5.17940 5.21341 5.21425 5.22435 Alpha virt. eigenvalues -- 5.24178 5.26302 5.27331 5.28814 5.32120 Alpha virt. eigenvalues -- 5.32757 5.33162 5.33728 5.35320 5.37033 Alpha virt. eigenvalues -- 5.37318 5.37790 5.38474 5.41517 5.44754 Alpha virt. eigenvalues -- 5.46222 5.49883 5.51808 5.53952 5.55996 Alpha virt. eigenvalues -- 5.58814 5.61794 5.62294 5.63035 5.63985 Alpha virt. eigenvalues -- 5.66259 5.66869 5.67620 5.71074 5.74544 Alpha virt. eigenvalues -- 5.79230 5.91626 6.05055 6.10800 6.40366 Alpha virt. eigenvalues -- 6.45968 6.48157 6.54311 6.57100 6.61524 Alpha virt. eigenvalues -- 6.67616 6.72655 6.73718 6.76872 6.88905 Alpha virt. eigenvalues -- 6.93885 7.07379 7.37402 7.38488 7.39595 Alpha virt. eigenvalues -- 7.47604 7.70857 22.74184 22.82615 23.55182 Alpha virt. eigenvalues -- 23.58911 23.76022 23.77393 43.77635 44.30570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.263461 0.254833 0.300819 -0.024985 -0.020313 -0.041770 2 C 0.254833 4.752334 -0.027786 0.002634 -0.001040 0.007473 3 C 0.300819 -0.027786 4.801851 0.406535 0.381569 0.426630 4 H -0.024985 0.002634 0.406535 0.511875 -0.009675 -0.018639 5 H -0.020313 -0.001040 0.381569 -0.009675 0.496048 -0.011504 6 H -0.041770 0.007473 0.426630 -0.018639 -0.011504 0.521843 7 C 0.281027 -0.027424 -0.038602 -0.005536 -0.006190 0.004900 8 H -0.031636 -0.006670 0.004366 0.000050 -0.000110 -0.000199 9 H -0.027980 0.003604 -0.003230 0.000669 -0.002162 0.000189 10 H -0.029796 0.001344 -0.009146 0.000864 0.001217 -0.000033 11 C -0.020085 0.307122 -0.009325 -0.001453 0.001786 -0.002923 12 H -0.003589 -0.026016 -0.006362 0.000101 0.000073 0.000301 13 H 0.011879 -0.033070 0.000476 0.000065 -0.000048 -0.000012 14 H -0.003824 -0.031750 0.001297 0.000087 -0.000077 0.000086 15 C -0.054424 0.326360 -0.007968 0.000368 -0.000997 -0.006350 16 H -0.003798 -0.039657 -0.001500 -0.000037 0.000532 -0.000067 17 H 0.014577 -0.030580 0.000346 0.000016 0.000019 0.000142 18 H -0.013524 -0.015883 -0.002100 0.000134 0.000357 -0.001318 19 O -0.001813 0.023167 -0.017643 0.000544 0.009115 0.000364 20 H -0.000341 -0.003961 0.000982 -0.000057 -0.000941 -0.000022 21 H -0.004477 -0.007474 0.002658 -0.000094 -0.000634 -0.000037 22 O -0.083279 0.259639 0.000027 -0.000099 0.000036 0.000054 23 H 0.009404 -0.026095 -0.000456 0.000023 0.000006 -0.000025 7 8 9 10 11 12 1 C 0.281027 -0.031636 -0.027980 -0.029796 -0.020085 -0.003589 2 C -0.027424 -0.006670 0.003604 0.001344 0.307122 -0.026016 3 C -0.038602 0.004366 -0.003230 -0.009146 -0.009325 -0.006362 4 H -0.005536 0.000050 0.000669 0.000864 -0.001453 0.000101 5 H -0.006190 -0.000110 -0.002162 0.001217 0.001786 0.000073 6 H 0.004900 -0.000199 0.000189 -0.000033 -0.002923 0.000301 7 C 4.816569 0.420317 0.389051 0.399436 -0.001735 0.002378 8 H 0.420317 0.508671 -0.014272 -0.017978 -0.001601 0.000174 9 H 0.389051 -0.014272 0.503743 -0.007203 0.000946 -0.000042 10 H 0.399436 -0.017978 -0.007203 0.512080 -0.001313 0.000139 11 C -0.001735 -0.001601 0.000946 -0.001313 4.897256 0.404767 12 H 0.002378 0.000174 -0.000042 0.000139 0.404767 0.530474 13 H -0.000417 -0.000123 -0.000024 0.000076 0.394160 -0.016070 14 H -0.004864 0.001284 0.000131 -0.000685 0.411841 -0.010304 15 C 0.004259 0.000915 0.000114 -0.000092 -0.027757 -0.005597 16 H 0.000444 0.000040 -0.000067 -0.000092 0.006165 -0.000166 17 H -0.000599 -0.000038 0.000013 0.000014 -0.009589 0.000590 18 H -0.000470 -0.000142 -0.000017 -0.000056 -0.006798 -0.001030 19 O 0.001405 -0.001871 0.007588 0.001838 0.001382 -0.000032 20 H 0.000774 -0.000027 0.000636 -0.000006 -0.000081 0.000001 21 H 0.000952 -0.000030 -0.000222 -0.000035 0.000075 -0.000036 22 O -0.011570 0.017457 -0.000184 0.001075 -0.032226 0.004724 23 H 0.000326 -0.001106 0.000048 -0.000006 -0.006200 0.000343 13 14 15 16 17 18 1 C 0.011879 -0.003824 -0.054424 -0.003798 0.014577 -0.013524 2 C -0.033070 -0.031750 0.326360 -0.039657 -0.030580 -0.015883 3 C 0.000476 0.001297 -0.007968 -0.001500 0.000346 -0.002100 4 H 0.000065 0.000087 0.000368 -0.000037 0.000016 0.000134 5 H -0.000048 -0.000077 -0.000997 0.000532 0.000019 0.000357 6 H -0.000012 0.000086 -0.006350 -0.000067 0.000142 -0.001318 7 C -0.000417 -0.004864 0.004259 0.000444 -0.000599 -0.000470 8 H -0.000123 0.001284 0.000915 0.000040 -0.000038 -0.000142 9 H -0.000024 0.000131 0.000114 -0.000067 0.000013 -0.000017 10 H 0.000076 -0.000685 -0.000092 -0.000092 0.000014 -0.000056 11 C 0.394160 0.411841 -0.027757 0.006165 -0.009589 -0.006798 12 H -0.016070 -0.010304 -0.005597 -0.000166 0.000590 -0.001030 13 H 0.545426 -0.017872 -0.011789 0.000048 0.002890 0.000612 14 H -0.017872 0.504806 0.006606 -0.000263 0.000007 -0.000251 15 C -0.011789 0.006606 4.886729 0.408693 0.397329 0.397373 16 H 0.000048 -0.000263 0.408693 0.531590 -0.017693 -0.015543 17 H 0.002890 0.000007 0.397329 -0.017693 0.558001 -0.018742 18 H 0.000612 -0.000251 0.397373 -0.015543 -0.018742 0.578846 19 O -0.000020 -0.000060 -0.028441 0.021673 0.000609 0.000431 20 H 0.000002 0.000000 0.002277 -0.001064 -0.000030 -0.000026 21 H -0.000005 -0.000001 0.003503 -0.001935 -0.000218 0.000063 22 O -0.002000 0.002731 -0.022116 -0.000373 -0.003175 0.005681 23 H 0.003279 -0.000466 -0.004826 -0.000675 0.003067 0.000343 19 20 21 22 23 1 C -0.001813 -0.000341 -0.004477 -0.083279 0.009404 2 C 0.023167 -0.003961 -0.007474 0.259639 -0.026095 3 C -0.017643 0.000982 0.002658 0.000027 -0.000456 4 H 0.000544 -0.000057 -0.000094 -0.000099 0.000023 5 H 0.009115 -0.000941 -0.000634 0.000036 0.000006 6 H 0.000364 -0.000022 -0.000037 0.000054 -0.000025 7 C 0.001405 0.000774 0.000952 -0.011570 0.000326 8 H -0.001871 -0.000027 -0.000030 0.017457 -0.001106 9 H 0.007588 0.000636 -0.000222 -0.000184 0.000048 10 H 0.001838 -0.000006 -0.000035 0.001075 -0.000006 11 C 0.001382 -0.000081 0.000075 -0.032226 -0.006200 12 H -0.000032 0.000001 -0.000036 0.004724 0.000343 13 H -0.000020 0.000002 -0.000005 -0.002000 0.003279 14 H -0.000060 0.000000 -0.000001 0.002731 -0.000466 15 C -0.028441 0.002277 0.003503 -0.022116 -0.004826 16 H 0.021673 -0.001064 -0.001935 -0.000373 -0.000675 17 H 0.000609 -0.000030 -0.000218 -0.003175 0.003067 18 H 0.000431 -0.000026 0.000063 0.005681 0.000343 19 O 7.787543 0.306720 0.299818 -0.009238 0.000284 20 H 0.306720 0.484831 -0.010596 0.000333 0.000009 21 H 0.299818 -0.010596 0.467988 0.015098 -0.000651 22 O -0.009238 0.000333 0.015098 7.912336 0.327317 23 H 0.000284 0.000009 -0.000651 0.327317 0.477525 Mulliken charges: 1 1 C 0.229634 2 C 0.338895 3 C -0.203437 4 H 0.136611 5 H 0.162934 6 H 0.120917 7 C -0.224432 8 H 0.122530 9 H 0.148672 10 H 0.148359 11 C -0.304413 12 H 0.125180 13 H 0.122535 14 H 0.141540 15 C -0.264167 16 H 0.113745 17 H 0.103043 18 H 0.092058 19 O -0.403365 20 H 0.220587 21 H 0.236291 22 O -0.382249 23 H 0.218531 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229634 2 C 0.338895 3 C 0.217026 7 C 0.195130 11 C 0.084842 15 C 0.044679 19 O 0.053513 22 O -0.163718 APT charges: 1 1 C 0.259725 2 C 0.128613 3 C -0.977619 4 H 0.508184 5 H 0.380321 6 H 0.330377 7 C -1.042832 8 H 0.344067 9 H 0.420682 10 H 0.482382 11 C -1.055961 12 H 0.337370 13 H 0.453237 14 H 0.368499 15 C -0.987469 16 H 0.277370 17 H 0.458387 18 H 0.317250 19 O -0.980933 20 H 0.687489 21 H 0.349647 22 O -0.713398 23 H 0.654612 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.259725 2 C 0.128613 3 C 0.241263 7 C 0.204299 11 C 0.103145 15 C 0.065537 19 O 0.056204 22 O -0.058786 Electronic spatial extent (au): = 1073.9397 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2151 Y= 1.8144 Z= -0.6234 Tot= 1.9305 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3433 YY= -35.6683 ZZ= -44.0085 XY= -5.3544 XZ= 2.4241 YZ= 2.5359 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6634 YY= 2.3384 ZZ= -6.0018 XY= -5.3544 XZ= 2.4241 YZ= 2.5359 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.0894 YYY= 8.3624 ZZZ= 12.7348 XYY= 5.5359 XXY= 6.4734 XXZ= -7.7943 XZZ= 2.0999 YZZ= 5.5456 YYZ= -5.0355 XYZ= -0.1637 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.1065 YYYY= -401.5025 ZZZZ= -324.9470 XXXY= 0.6347 XXXZ= 24.4677 YYYX= 11.4028 YYYZ= 23.3029 ZZZX= 1.4069 ZZZY= 11.6683 XXYY= -153.2070 XXZZ= -133.8104 YYZZ= -113.2513 XXYZ= 12.5141 YYXZ= -3.3109 ZZXY= 4.1491 N-N= 4.393640806967D+02 E-N=-1.771974854046D+03 KE= 3.860716267463D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.164 -9.750 120.529 -0.633 2.820 112.838 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15684 LenP2D= 32332. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000111589 0.000005169 0.000010202 2 6 -0.000003460 0.000000316 0.000017063 3 6 -0.000140022 0.000014836 0.000115806 4 1 -0.000362555 -0.000053645 0.000006948 5 1 0.000114086 -0.000278880 0.000147022 6 1 0.000082875 0.000176027 -0.000127355 7 6 -0.000238564 0.000240999 -0.000025970 8 1 -0.000372504 0.000024387 0.000141455 9 1 0.000437817 0.000358444 0.000162983 10 1 0.000186517 -0.000471716 -0.000108663 11 6 -0.000041652 -0.000033990 -0.000035296 12 1 -0.000003081 -0.000027521 -0.000039766 13 1 -0.000029639 -0.000021846 -0.000061688 14 1 -0.000063451 -0.000011675 -0.000035331 15 6 0.000002785 0.000018305 0.000041994 16 1 0.000010264 0.000000753 0.000066013 17 1 0.000012143 0.000016619 0.000057374 18 1 0.000008952 0.000039045 0.000029851 19 8 0.000166381 -0.000013376 -0.000069664 20 1 0.000155179 0.000093124 -0.000356475 21 1 0.000279198 -0.000036459 0.000006424 22 8 -0.000060936 -0.000031325 0.000043928 23 1 -0.000028743 -0.000007590 0.000013146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471716 RMS 0.000149745 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 95 Step number 1 out of a maximum of 40 Point Number: 25 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09975 NET REACTION COORDINATE UP TO THIS POINT = 2.49539 # OF POINTS ALONG THE PATH = 95 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.080814 0.707055 -0.031757 2 6 0 0.467857 -0.651891 -0.164661 3 6 0 -0.153457 1.357504 1.276532 4 1 0 0.098655 2.413836 1.216520 5 1 0 -1.213723 1.300725 1.556696 6 1 0 0.411131 0.854534 2.052994 7 6 0 -0.384592 1.499989 -1.226223 8 1 0 -0.211847 0.964854 -2.150807 9 1 0 -1.433543 1.802667 -1.166872 10 1 0 0.183543 2.433004 -1.186125 11 6 0 2.002848 -0.283962 -0.268366 12 1 0 2.374650 0.191105 0.634854 13 1 0 2.509944 -1.240475 -0.393119 14 1 0 2.202825 0.341619 -1.133582 15 6 0 0.240895 -1.607974 1.005560 16 1 0 -0.822086 -1.777192 1.147164 17 1 0 0.727015 -2.552835 0.767688 18 1 0 0.674434 -1.239372 1.930922 19 8 0 -2.467177 -0.417842 -0.002948 20 1 0 -3.269355 0.098115 -0.136101 21 1 0 -2.370725 -0.955901 -0.797107 22 8 0 0.016169 -1.210329 -1.381252 23 1 0 0.497354 -2.027233 -1.550010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.471543 0.000000 3 C 1.462868 2.549655 0.000000 4 H 2.122146 3.382699 1.087657 0.000000 5 H 2.039389 3.098950 1.098126 1.754158 0.000000 6 H 2.147078 2.681516 1.083804 1.796872 1.756573 7 C 1.465529 2.546403 2.517441 2.652477 2.910636 8 H 2.138692 2.649648 3.450252 3.678974 3.855145 9 H 2.078155 3.262607 2.794103 2.898571 2.778145 10 H 2.093168 3.262024 2.708311 2.404220 3.279859 11 C 2.319429 1.581874 3.119419 3.620629 4.023483 12 H 2.596128 2.232874 2.857195 3.234041 3.867488 13 H 3.261209 2.137462 4.078104 4.664680 4.911738 14 H 2.561752 2.221708 3.520332 3.774201 4.453120 15 C 2.557124 1.528078 3.003831 4.029850 3.298514 16 H 2.847951 2.156651 3.207823 4.291537 3.129644 17 H 3.452330 2.133079 4.040409 5.026341 4.386219 18 H 2.865499 2.186156 2.803105 3.766672 3.187048 19 O 2.638361 2.948788 3.184686 4.011109 2.637633 20 H 3.247843 3.811833 3.645602 4.305303 2.921893 21 H 2.931702 2.924031 3.816819 4.637635 3.459972 22 O 2.346680 1.412788 3.699509 4.459798 4.055807 23 H 3.180520 1.952339 4.457505 5.247451 4.863611 6 7 8 9 10 6 H 0.000000 7 C 3.435557 0.000000 8 H 4.251143 1.082158 0.000000 9 H 3.830054 1.093359 1.778371 0.000000 10 H 3.610437 1.093116 1.800670 1.735702 0.000000 11 C 3.036190 3.130470 3.163543 4.119481 3.396183 12 H 2.511307 3.576339 3.879247 4.510619 3.625331 13 H 3.844157 4.072167 3.919323 5.040883 4.419893 14 H 3.691546 2.836394 2.693290 3.919049 2.907602 15 C 2.681426 3.877051 4.097203 4.376720 4.597420 16 H 3.044230 4.069924 4.332185 4.306279 4.917447 17 H 3.655401 4.651530 4.666177 5.232679 5.382503 18 H 2.113924 4.311983 4.722777 4.826375 4.841828 19 O 3.759055 3.084094 3.407588 2.711785 4.068605 20 H 4.348595 3.387546 3.762795 2.708909 4.298460 21 H 4.374868 3.187516 3.191012 2.936790 4.261491 22 O 4.026624 2.744170 2.318540 3.350488 3.652392 23 H 4.614505 3.650200 3.133131 4.306193 4.486046 11 12 13 14 15 11 C 0.000000 12 H 1.086154 0.000000 13 H 1.089782 1.767612 0.000000 14 H 1.086251 1.783128 1.773593 0.000000 15 C 2.545657 2.815496 2.690713 3.496571 0.000000 16 H 3.494813 3.788902 3.709847 4.340651 1.085641 17 H 2.801596 3.203365 2.499719 3.764400 1.088879 18 H 2.741234 2.572313 2.961463 3.771830 1.086332 19 O 4.479899 4.921473 5.059713 4.864569 3.125245 20 H 5.287684 5.697175 5.937860 5.567676 4.066446 21 H 4.456368 5.087703 4.905622 4.765935 3.239655 22 O 2.458367 3.404576 2.682579 2.692833 2.430122 23 H 2.635929 3.635780 2.451103 2.948475 2.602400 16 17 18 19 20 16 H 0.000000 17 H 1.773510 0.000000 18 H 1.772878 1.755295 0.000000 19 O 2.424235 3.918537 3.779482 0.000000 20 H 3.339562 4.880096 4.649185 0.963032 0.000000 21 H 2.617822 3.820311 4.098230 0.964105 1.534735 22 O 2.723398 2.631647 3.377078 2.948689 3.749279 23 H 3.013004 2.387619 3.573370 3.711062 4.550202 21 22 23 21 H 0.000000 22 O 2.470471 0.000000 23 H 3.152855 0.962990 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9966118 1.6813241 1.4763583 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.6056676440 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 439.5704196929 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15688 LenP2D= 32344. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.27D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001406 -0.000334 0.000381 Rot= 1.000000 0.000013 0.000137 -0.000062 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1138 97. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 9.71D-16 for 1486 1476. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -388.118166649 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20147142D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16810 -19.15390 -10.32368 -10.29171 -10.21511 Alpha occ. eigenvalues -- -10.21067 -10.21051 -10.18970 -1.07685 -1.03804 Alpha occ. eigenvalues -- -0.89628 -0.80409 -0.75914 -0.72840 -0.68362 Alpha occ. eigenvalues -- -0.58532 -0.56006 -0.53622 -0.52821 -0.50692 Alpha occ. eigenvalues -- -0.48011 -0.46053 -0.45429 -0.44113 -0.43398 Alpha occ. eigenvalues -- -0.42799 -0.42332 -0.41606 -0.40021 -0.39596 Alpha occ. eigenvalues -- -0.37103 -0.34409 -0.32358 Alpha virt. eigenvalues -- -0.14259 -0.00036 0.02956 0.04482 0.05726 Alpha virt. eigenvalues -- 0.06482 0.07236 0.08086 0.08455 0.09740 Alpha virt. eigenvalues -- 0.10819 0.11195 0.11534 0.12414 0.12992 Alpha virt. eigenvalues -- 0.13575 0.14077 0.14439 0.15183 0.16790 Alpha virt. eigenvalues -- 0.18159 0.19474 0.19978 0.21218 0.22236 Alpha virt. eigenvalues -- 0.24126 0.24400 0.27131 0.28281 0.29401 Alpha virt. eigenvalues -- 0.30261 0.31446 0.32481 0.33203 0.35021 Alpha virt. eigenvalues -- 0.35592 0.37522 0.38264 0.38609 0.39732 Alpha virt. eigenvalues -- 0.39971 0.41083 0.41354 0.41888 0.42433 Alpha virt. eigenvalues -- 0.43397 0.43872 0.44370 0.44890 0.45534 Alpha virt. eigenvalues -- 0.46183 0.47011 0.47827 0.48796 0.48964 Alpha virt. eigenvalues -- 0.49755 0.50473 0.52436 0.53352 0.53997 Alpha virt. eigenvalues -- 0.55863 0.56031 0.58979 0.61111 0.61484 Alpha virt. eigenvalues -- 0.63442 0.66024 0.68365 0.68847 0.70148 Alpha virt. eigenvalues -- 0.71396 0.73517 0.75724 0.77314 0.78428 Alpha virt. eigenvalues -- 0.79326 0.79812 0.81224 0.84796 0.85140 Alpha virt. eigenvalues -- 0.87090 0.88130 0.89464 0.90235 0.90539 Alpha virt. eigenvalues -- 0.92678 0.94107 0.95771 0.96014 0.96816 Alpha virt. eigenvalues -- 0.97729 0.99688 1.00524 1.01828 1.01968 Alpha virt. eigenvalues -- 1.03992 1.06103 1.06808 1.07336 1.08720 Alpha virt. eigenvalues -- 1.10531 1.11545 1.13049 1.13357 1.15770 Alpha virt. eigenvalues -- 1.16395 1.17605 1.18789 1.19666 1.21437 Alpha virt. eigenvalues -- 1.22963 1.24377 1.25768 1.26243 1.27142 Alpha virt. eigenvalues -- 1.28580 1.31203 1.32133 1.33238 1.34274 Alpha virt. eigenvalues -- 1.35515 1.36434 1.39188 1.39394 1.40861 Alpha virt. eigenvalues -- 1.42516 1.42926 1.43619 1.44720 1.46164 Alpha virt. eigenvalues -- 1.46905 1.47577 1.49378 1.50654 1.50890 Alpha virt. eigenvalues -- 1.51500 1.53641 1.53798 1.55082 1.55525 Alpha virt. eigenvalues -- 1.56641 1.58157 1.60174 1.62884 1.64157 Alpha virt. eigenvalues -- 1.67636 1.68305 1.71398 1.75523 1.76832 Alpha virt. eigenvalues -- 1.79414 1.82565 1.84491 1.86090 1.88708 Alpha virt. eigenvalues -- 1.90771 1.92548 1.95628 1.96514 1.98737 Alpha virt. eigenvalues -- 1.99236 2.02407 2.03995 2.06229 2.07548 Alpha virt. eigenvalues -- 2.10511 2.11990 2.15015 2.16761 2.21371 Alpha virt. eigenvalues -- 2.25172 2.28985 2.29673 2.31532 2.32622 Alpha virt. eigenvalues -- 2.40069 2.42046 2.43629 2.44231 2.46782 Alpha virt. eigenvalues -- 2.48122 2.51282 2.52738 2.54729 2.56940 Alpha virt. eigenvalues -- 2.59085 2.60707 2.61228 2.64163 2.66243 Alpha virt. eigenvalues -- 2.68470 2.69840 2.70491 2.71755 2.72878 Alpha virt. eigenvalues -- 2.74350 2.75001 2.76442 2.78401 2.79957 Alpha virt. eigenvalues -- 2.81135 2.82322 2.83738 2.85292 2.86175 Alpha virt. eigenvalues -- 2.88524 2.89569 2.91059 2.92215 2.95610 Alpha virt. eigenvalues -- 2.96132 2.97482 2.98561 2.99503 3.00480 Alpha virt. eigenvalues -- 3.01559 3.02344 3.04080 3.04913 3.06179 Alpha virt. eigenvalues -- 3.07508 3.08499 3.08740 3.10564 3.12522 Alpha virt. eigenvalues -- 3.13598 3.14306 3.16820 3.18582 3.19429 Alpha virt. eigenvalues -- 3.20877 3.21198 3.22821 3.23618 3.26253 Alpha virt. eigenvalues -- 3.27668 3.29048 3.30141 3.30902 3.31646 Alpha virt. eigenvalues -- 3.33271 3.33554 3.34435 3.34908 3.37547 Alpha virt. eigenvalues -- 3.38400 3.39442 3.40239 3.41414 3.42385 Alpha virt. eigenvalues -- 3.43455 3.44189 3.44950 3.45382 3.48846 Alpha virt. eigenvalues -- 3.49966 3.51668 3.52031 3.52467 3.55721 Alpha virt. eigenvalues -- 3.56579 3.57659 3.59240 3.59558 3.61602 Alpha virt. eigenvalues -- 3.63026 3.65629 3.66438 3.68533 3.70169 Alpha virt. eigenvalues -- 3.70714 3.71987 3.72281 3.72802 3.76572 Alpha virt. eigenvalues -- 3.77861 3.80319 3.82152 3.82546 3.85703 Alpha virt. eigenvalues -- 3.86615 3.87511 3.88715 3.89321 3.91009 Alpha virt. eigenvalues -- 3.91632 3.93896 3.94041 3.96671 3.98108 Alpha virt. eigenvalues -- 3.99111 4.00486 4.01411 4.02813 4.03542 Alpha virt. eigenvalues -- 4.04600 4.05152 4.05771 4.07973 4.08115 Alpha virt. eigenvalues -- 4.08850 4.09797 4.10658 4.11244 4.12535 Alpha virt. eigenvalues -- 4.13392 4.14673 4.15013 4.15387 4.16831 Alpha virt. eigenvalues -- 4.18036 4.18541 4.20577 4.21417 4.22020 Alpha virt. eigenvalues -- 4.23574 4.24400 4.27834 4.29669 4.30221 Alpha virt. eigenvalues -- 4.31592 4.35953 4.39124 4.40251 4.41377 Alpha virt. eigenvalues -- 4.42239 4.44796 4.47055 4.48006 4.51646 Alpha virt. eigenvalues -- 4.52973 4.54539 4.56337 4.58310 4.61241 Alpha virt. eigenvalues -- 4.62449 4.63562 4.64235 4.65315 4.66925 Alpha virt. eigenvalues -- 4.71087 4.71313 4.71634 4.73970 4.74674 Alpha virt. eigenvalues -- 4.75242 4.77216 4.77328 4.80262 4.82740 Alpha virt. eigenvalues -- 4.85692 4.89411 4.97647 5.03264 5.05929 Alpha virt. eigenvalues -- 5.07019 5.08861 5.09317 5.12379 5.13636 Alpha virt. eigenvalues -- 5.15844 5.17955 5.21217 5.21357 5.22475 Alpha virt. eigenvalues -- 5.24102 5.26499 5.27307 5.28836 5.32186 Alpha virt. eigenvalues -- 5.32755 5.33159 5.33663 5.35491 5.37086 Alpha virt. eigenvalues -- 5.37381 5.37950 5.38711 5.41621 5.44867 Alpha virt. eigenvalues -- 5.46248 5.49453 5.51932 5.53968 5.55912 Alpha virt. eigenvalues -- 5.58810 5.61739 5.62240 5.62986 5.63978 Alpha virt. eigenvalues -- 5.66268 5.66920 5.67436 5.71165 5.74572 Alpha virt. eigenvalues -- 5.79175 5.91571 6.04927 6.10806 6.40370 Alpha virt. eigenvalues -- 6.45919 6.48158 6.54304 6.57057 6.61532 Alpha virt. eigenvalues -- 6.67709 6.72627 6.73734 6.76944 6.88985 Alpha virt. eigenvalues -- 6.93918 7.07348 7.37419 7.38500 7.39608 Alpha virt. eigenvalues -- 7.47654 7.70866 22.74351 22.82478 23.55186 Alpha virt. eigenvalues -- 23.58975 23.76005 23.77585 43.77686 44.30652 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.261166 0.257167 0.299860 -0.025073 -0.020359 -0.041918 2 C 0.257167 4.751459 -0.027784 0.002771 -0.001348 0.007618 3 C 0.299860 -0.027784 4.803148 0.406371 0.382058 0.426552 4 H -0.025073 0.002771 0.406371 0.512024 -0.009683 -0.018601 5 H -0.020359 -0.001348 0.382058 -0.009683 0.495653 -0.011427 6 H -0.041918 0.007618 0.426552 -0.018601 -0.011427 0.521441 7 C 0.280230 -0.027594 -0.038302 -0.005214 -0.006294 0.004851 8 H -0.032043 -0.006500 0.004347 0.000052 -0.000120 -0.000197 9 H -0.027979 0.003810 -0.003263 0.000630 -0.002088 0.000201 10 H -0.029348 0.000915 -0.009032 0.000744 0.001215 -0.000046 11 C -0.019955 0.306684 -0.009253 -0.001409 0.001781 -0.002935 12 H -0.003708 -0.025931 -0.006377 0.000105 0.000073 0.000318 13 H 0.011807 -0.032952 0.000479 0.000064 -0.000048 -0.000011 14 H -0.003779 -0.032078 0.001279 0.000082 -0.000077 0.000089 15 C -0.054003 0.325997 -0.007661 0.000363 -0.001045 -0.006434 16 H -0.003838 -0.039439 -0.001593 -0.000039 0.000552 -0.000051 17 H 0.014533 -0.030601 0.000329 0.000016 0.000021 0.000139 18 H -0.013652 -0.015649 -0.002026 0.000139 0.000337 -0.001311 19 O -0.001469 0.023045 -0.017867 0.000547 0.009078 0.000403 20 H -0.000412 -0.004018 0.001031 -0.000057 -0.000946 -0.000024 21 H -0.004629 -0.007742 0.002728 -0.000096 -0.000633 -0.000040 22 O -0.082657 0.258863 0.000082 -0.000100 0.000036 0.000053 23 H 0.009079 -0.025582 -0.000468 0.000023 0.000005 -0.000025 7 8 9 10 11 12 1 C 0.280230 -0.032043 -0.027979 -0.029348 -0.019955 -0.003708 2 C -0.027594 -0.006500 0.003810 0.000915 0.306684 -0.025931 3 C -0.038302 0.004347 -0.003263 -0.009032 -0.009253 -0.006377 4 H -0.005214 0.000052 0.000630 0.000744 -0.001409 0.000105 5 H -0.006294 -0.000120 -0.002088 0.001215 0.001781 0.000073 6 H 0.004851 -0.000197 0.000201 -0.000046 -0.002935 0.000318 7 C 4.817108 0.420809 0.390206 0.398212 -0.001712 0.002443 8 H 0.420809 0.508288 -0.014430 -0.017887 -0.001494 0.000161 9 H 0.390206 -0.014430 0.503464 -0.007180 0.000917 -0.000042 10 H 0.398212 -0.017887 -0.007180 0.512037 -0.001298 0.000139 11 C -0.001712 -0.001494 0.000917 -0.001298 4.897136 0.404756 12 H 0.002443 0.000161 -0.000042 0.000139 0.404756 0.530938 13 H -0.000428 -0.000130 -0.000022 0.000078 0.394241 -0.016094 14 H -0.004749 0.001269 0.000133 -0.000731 0.412054 -0.010363 15 C 0.004245 0.000921 0.000070 -0.000087 -0.027925 -0.005576 16 H 0.000420 0.000043 -0.000055 -0.000093 0.006166 -0.000165 17 H -0.000596 -0.000039 0.000014 0.000014 -0.009619 0.000582 18 H -0.000487 -0.000141 -0.000016 -0.000056 -0.006865 -0.001011 19 O 0.002653 -0.001949 0.006736 0.001880 0.001433 -0.000032 20 H 0.000861 -0.000030 0.000588 -0.000005 -0.000083 0.000001 21 H 0.000998 -0.000022 -0.000252 -0.000036 0.000075 -0.000038 22 O -0.012158 0.017659 -0.000165 0.001069 -0.032328 0.004710 23 H 0.000452 -0.001139 0.000044 -0.000007 -0.006198 0.000342 13 14 15 16 17 18 1 C 0.011807 -0.003779 -0.054003 -0.003838 0.014533 -0.013652 2 C -0.032952 -0.032078 0.325997 -0.039439 -0.030601 -0.015649 3 C 0.000479 0.001279 -0.007661 -0.001593 0.000329 -0.002026 4 H 0.000064 0.000082 0.000363 -0.000039 0.000016 0.000139 5 H -0.000048 -0.000077 -0.001045 0.000552 0.000021 0.000337 6 H -0.000011 0.000089 -0.006434 -0.000051 0.000139 -0.001311 7 C -0.000428 -0.004749 0.004245 0.000420 -0.000596 -0.000487 8 H -0.000130 0.001269 0.000921 0.000043 -0.000039 -0.000141 9 H -0.000022 0.000133 0.000070 -0.000055 0.000014 -0.000016 10 H 0.000078 -0.000731 -0.000087 -0.000093 0.000014 -0.000056 11 C 0.394241 0.412054 -0.027925 0.006166 -0.009619 -0.006865 12 H -0.016094 -0.010363 -0.005576 -0.000165 0.000582 -0.001011 13 H 0.545694 -0.017921 -0.011793 0.000052 0.002901 0.000617 14 H -0.017921 0.505184 0.006628 -0.000265 0.000008 -0.000256 15 C -0.011793 0.006628 4.886704 0.408893 0.397463 0.397316 16 H 0.000052 -0.000265 0.408893 0.531614 -0.017698 -0.015578 17 H 0.002901 0.000008 0.397463 -0.017698 0.557838 -0.018712 18 H 0.000617 -0.000256 0.397316 -0.015578 -0.018712 0.578814 19 O -0.000021 -0.000062 -0.028368 0.021362 0.000607 0.000428 20 H 0.000002 0.000001 0.002278 -0.001053 -0.000030 -0.000027 21 H -0.000005 -0.000001 0.003553 -0.001925 -0.000220 0.000065 22 O -0.002011 0.002748 -0.022218 -0.000376 -0.003135 0.005686 23 H 0.003289 -0.000470 -0.004856 -0.000668 0.003057 0.000342 19 20 21 22 23 1 C -0.001469 -0.000412 -0.004629 -0.082657 0.009079 2 C 0.023045 -0.004018 -0.007742 0.258863 -0.025582 3 C -0.017867 0.001031 0.002728 0.000082 -0.000468 4 H 0.000547 -0.000057 -0.000096 -0.000100 0.000023 5 H 0.009078 -0.000946 -0.000633 0.000036 0.000005 6 H 0.000403 -0.000024 -0.000040 0.000053 -0.000025 7 C 0.002653 0.000861 0.000998 -0.012158 0.000452 8 H -0.001949 -0.000030 -0.000022 0.017659 -0.001139 9 H 0.006736 0.000588 -0.000252 -0.000165 0.000044 10 H 0.001880 -0.000005 -0.000036 0.001069 -0.000007 11 C 0.001433 -0.000083 0.000075 -0.032328 -0.006198 12 H -0.000032 0.000001 -0.000038 0.004710 0.000342 13 H -0.000021 0.000002 -0.000005 -0.002011 0.003289 14 H -0.000062 0.000001 -0.000001 0.002748 -0.000470 15 C -0.028368 0.002278 0.003553 -0.022218 -0.004856 16 H 0.021362 -0.001053 -0.001925 -0.000376 -0.000668 17 H 0.000607 -0.000030 -0.000220 -0.003135 0.003057 18 H 0.000428 -0.000027 0.000065 0.005686 0.000342 19 O 7.787584 0.306668 0.299601 -0.009697 0.000300 20 H 0.306668 0.484271 -0.010536 0.000344 0.000009 21 H 0.299601 -0.010536 0.467744 0.015658 -0.000679 22 O -0.009697 0.000344 0.015658 7.913424 0.327132 23 H 0.000300 0.000009 -0.000679 0.327132 0.477640 Mulliken charges: 1 1 C 0.230980 2 C 0.338889 3 C -0.204639 4 H 0.136341 5 H 0.163256 6 H 0.121354 7 C -0.225953 8 H 0.122570 9 H 0.148679 10 H 0.149504 11 C -0.304166 12 H 0.124768 13 H 0.122211 14 H 0.141276 15 C -0.264464 16 H 0.113732 17 H 0.103125 18 H 0.092043 19 O -0.402862 20 H 0.221167 21 H 0.236431 22 O -0.382620 23 H 0.218378 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230980 2 C 0.338889 3 C 0.216313 7 C 0.194799 11 C 0.084090 15 C 0.044435 19 O 0.054736 22 O -0.164242 Electronic spatial extent (au): = 1072.4873 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2164 Y= 1.8209 Z= -0.6342 Tot= 1.9403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4674 YY= -35.6592 ZZ= -43.9957 XY= -5.3675 XZ= 2.4466 YZ= 2.5123 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5733 YY= 2.3816 ZZ= -5.9549 XY= -5.3675 XZ= 2.4466 YZ= 2.5123 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.4898 YYY= 8.4217 ZZZ= 12.7138 XYY= 5.5076 XXY= 6.5902 XXZ= -7.9176 XZZ= 2.1205 YZZ= 5.5552 YYZ= -5.1004 XYZ= -0.1335 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.0484 YYYY= -401.5235 ZZZZ= -324.9917 XXXY= 0.7683 XXXZ= 24.7717 YYYX= 11.6546 YYYZ= 23.1127 ZZZX= 1.2156 ZZZY= 11.7047 XXYY= -152.8109 XXZZ= -133.5291 YYZZ= -113.2525 XXYZ= 12.2700 YYXZ= -3.4436 ZZXY= 4.2928 N-N= 4.395704196929D+02 E-N=-1.772381927983D+03 KE= 3.860724607740D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.292 -9.476 120.473 -0.681 2.728 112.826 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15688 LenP2D= 32344. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117349 -0.000012299 0.000015352 2 6 -0.000011098 -0.000003180 0.000020925 3 6 -0.000123539 -0.000007565 0.000067906 4 1 -0.000366707 -0.000006689 -0.000008875 5 1 0.000028301 -0.000295486 0.000174693 6 1 0.000114303 0.000145198 -0.000087486 7 6 -0.000148613 0.000118894 0.000009141 8 1 -0.000413646 -0.000048541 0.000076112 9 1 0.000258676 0.000457156 0.000189775 10 1 0.000285971 -0.000369532 -0.000109709 11 6 -0.000038334 -0.000027088 -0.000035996 12 1 -0.000009019 -0.000017990 -0.000050387 13 1 -0.000027669 -0.000014050 -0.000052384 14 1 -0.000067574 -0.000020661 -0.000039358 15 6 0.000007993 0.000015483 0.000045015 16 1 0.000014204 -0.000003196 0.000068515 17 1 0.000019035 0.000016433 0.000060436 18 1 0.000012679 0.000041958 0.000032321 19 8 0.000083634 0.000061973 -0.000132858 20 1 0.000289693 0.000046590 -0.000322275 21 1 0.000296461 -0.000025049 0.000017486 22 8 -0.000059506 -0.000041356 0.000042684 23 1 -0.000027895 -0.000011003 0.000018966 ------------------------------------------------------------------- Cartesian Forces: Max 0.000457156 RMS 0.000144177 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 96 Step number 1 out of a maximum of 40 Point Number: 26 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 2.59516 # OF POINTS ALONG THE PATH = 96 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085807 0.705852 -0.030746 2 6 0 0.467063 -0.652164 -0.163709 3 6 0 -0.157982 1.356457 1.277630 4 1 0 0.082390 2.415418 1.215749 5 1 0 -1.215475 1.287317 1.565314 6 1 0 0.417250 0.859704 2.050543 7 6 0 -0.387978 1.499866 -1.224916 8 1 0 -0.230646 0.960437 -2.149789 9 1 0 -1.429344 1.826002 -1.157506 10 1 0 0.200128 2.421480 -1.190607 11 6 0 2.001085 -0.284943 -0.269950 12 1 0 2.374140 0.190560 0.632562 13 1 0 2.508763 -1.241075 -0.395244 14 1 0 2.199689 0.340669 -1.135490 15 6 0 0.241331 -1.607375 1.007594 16 1 0 -0.821381 -1.777430 1.150201 17 1 0 0.727998 -2.552113 0.770387 18 1 0 0.675039 -1.237486 1.932382 19 8 0 -2.459989 -0.415838 -0.007186 20 1 0 -3.258897 0.102552 -0.150754 21 1 0 -2.357171 -0.957824 -0.798006 22 8 0 0.013514 -1.212158 -1.379353 23 1 0 0.496279 -2.027910 -1.549105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.472260 0.000000 3 C 1.462991 2.550039 0.000000 4 H 2.122418 3.385401 1.087661 0.000000 5 H 2.040015 3.095487 1.098105 1.754783 0.000000 6 H 2.146742 2.681630 1.083997 1.797014 1.756158 7 C 1.465540 2.547250 2.517181 2.648835 2.918101 8 H 2.139190 2.651753 3.450987 3.679919 3.857296 9 H 2.080724 3.274949 2.786883 2.874906 2.783823 10 H 2.090554 3.251624 2.711957 2.409242 3.299297 11 C 2.322501 1.580937 3.122622 3.630516 4.023240 12 H 2.599393 2.231855 2.861305 3.246878 3.867588 13 H 3.264227 2.137514 4.081324 4.674669 4.909838 14 H 2.564626 2.220826 3.523291 3.783631 4.455764 15 C 2.556597 1.528180 3.002777 4.031309 3.288248 16 H 2.846470 2.157005 3.205867 4.289647 3.117740 17 H 3.452307 2.133173 4.039700 5.029068 4.376096 18 H 2.865192 2.186197 2.801994 3.769418 3.175440 19 O 2.625926 2.940745 3.176637 3.996908 2.631028 20 H 3.232162 3.801649 3.637064 4.287293 2.919611 21 H 2.918150 2.910680 3.807965 4.624438 3.453898 22 O 2.346778 1.413185 3.699562 4.460786 4.053253 23 H 3.180832 1.952653 4.457850 5.249656 4.860087 6 7 8 9 10 6 H 0.000000 7 C 3.433195 0.000000 8 H 4.251200 1.082186 0.000000 9 H 3.825600 1.093322 1.780647 0.000000 10 H 3.604350 1.093809 1.800067 1.735185 0.000000 11 C 3.033717 3.131313 3.172600 4.124522 3.378725 12 H 2.507557 3.576842 3.888329 4.510599 3.609332 13 H 3.843120 4.073355 3.928034 5.049425 4.401899 14 H 3.687450 2.836856 2.705447 3.921298 2.886357 15 C 2.684245 3.877509 4.097010 4.389406 4.589712 16 H 3.049475 4.070588 4.328373 4.322019 4.914642 17 H 3.657302 4.652436 4.667380 5.247740 5.372222 18 H 2.116276 4.311801 4.723902 4.833300 4.833905 19 O 3.760287 3.073438 3.384502 2.722372 4.065351 20 H 4.351212 3.368752 3.728594 2.707599 4.292270 21 H 4.372077 3.178083 3.166883 2.956313 4.256009 22 O 4.027382 2.745928 2.318050 3.370678 3.643320 23 H 4.615412 3.651331 3.133602 4.325970 4.473623 11 12 13 14 15 11 C 0.000000 12 H 1.086187 0.000000 13 H 1.089782 1.767509 0.000000 14 H 1.086275 1.782968 1.773529 0.000000 15 C 2.545128 2.814621 2.691352 3.496119 0.000000 16 H 3.494375 3.788441 3.710247 4.340229 1.085639 17 H 2.800555 3.201723 2.499728 3.763832 1.088872 18 H 2.741533 2.572118 2.963174 3.771866 1.086349 19 O 4.470723 4.913838 5.051743 4.853656 3.121966 20 H 5.275582 5.687920 5.927142 5.551807 4.064138 21 H 4.441397 5.074507 4.890784 4.750258 3.230220 22 O 2.457833 3.404112 2.682457 2.692602 2.430147 23 H 2.634124 3.634232 2.449611 2.946668 2.603566 16 17 18 19 20 16 H 0.000000 17 H 1.773405 0.000000 18 H 1.772743 1.755357 0.000000 19 O 2.424565 3.915553 3.776961 0.000000 20 H 3.341900 4.877609 4.648764 0.963116 0.000000 21 H 2.612646 3.810496 4.089930 0.964219 1.535071 22 O 2.723091 2.631986 3.377255 2.938569 3.734514 23 H 3.014170 2.389252 3.574559 3.703487 4.538238 21 22 23 21 H 0.000000 22 O 2.454139 0.000000 23 H 3.138696 0.962980 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 1.9994526 1.6838917 1.4798025 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 439.8205525519 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 439.7852672114 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15689 LenP2D= 32351. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.27D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001304 -0.000356 0.000263 Rot= 1.000000 0.000027 0.000145 -0.000070 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1504 1435. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.36D-15 for 1004 624. Error on total polarization charges = 0.00880 SCF Done: E(RB3LYP) = -388.118286184 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19285341D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16804 -19.15446 -10.32380 -10.29156 -10.21507 Alpha occ. eigenvalues -- -10.21063 -10.21037 -10.18964 -1.07673 -1.03849 Alpha occ. eigenvalues -- -0.89612 -0.80404 -0.75906 -0.72826 -0.68354 Alpha occ. eigenvalues -- -0.58519 -0.56059 -0.53614 -0.52812 -0.50686 Alpha occ. eigenvalues -- -0.47997 -0.46060 -0.45420 -0.44126 -0.43388 Alpha occ. eigenvalues -- -0.42804 -0.42323 -0.41619 -0.40006 -0.39594 Alpha occ. eigenvalues -- -0.37108 -0.34455 -0.32355 Alpha virt. eigenvalues -- -0.14253 -0.00038 0.02965 0.04483 0.05712 Alpha virt. eigenvalues -- 0.06480 0.07246 0.08099 0.08436 0.09779 Alpha virt. eigenvalues -- 0.10761 0.11188 0.11555 0.12404 0.12958 Alpha virt. eigenvalues -- 0.13619 0.14088 0.14430 0.15162 0.16850 Alpha virt. eigenvalues -- 0.18130 0.19465 0.20030 0.21293 0.22223 Alpha virt. eigenvalues -- 0.24159 0.24426 0.27070 0.28257 0.29400 Alpha virt. eigenvalues -- 0.30278 0.31458 0.32498 0.33219 0.35022 Alpha virt. eigenvalues -- 0.35567 0.37540 0.38286 0.38597 0.39718 Alpha virt. eigenvalues -- 0.40001 0.41010 0.41355 0.41904 0.42367 Alpha virt. eigenvalues -- 0.43435 0.43857 0.44393 0.44834 0.45532 Alpha virt. eigenvalues -- 0.46168 0.46922 0.47792 0.48826 0.48996 Alpha virt. eigenvalues -- 0.49754 0.50464 0.52510 0.53386 0.53862 Alpha virt. eigenvalues -- 0.55896 0.55942 0.58909 0.61176 0.61480 Alpha virt. eigenvalues -- 0.63658 0.66100 0.68428 0.68838 0.70150 Alpha virt. eigenvalues -- 0.71477 0.73568 0.75662 0.77258 0.78562 Alpha virt. eigenvalues -- 0.79363 0.80003 0.81299 0.84903 0.85239 Alpha virt. eigenvalues -- 0.87041 0.88104 0.89480 0.90192 0.90594 Alpha virt. eigenvalues -- 0.92639 0.94002 0.95770 0.95997 0.96736 Alpha virt. eigenvalues -- 0.97732 0.99603 1.00631 1.01777 1.01952 Alpha virt. eigenvalues -- 1.04065 1.06218 1.06908 1.07445 1.08678 Alpha virt. eigenvalues -- 1.10714 1.11643 1.13130 1.13491 1.15711 Alpha virt. eigenvalues -- 1.16318 1.17697 1.18789 1.19638 1.21599 Alpha virt. eigenvalues -- 1.22944 1.24199 1.25804 1.26244 1.27148 Alpha virt. eigenvalues -- 1.28681 1.31253 1.32178 1.33152 1.34225 Alpha virt. eigenvalues -- 1.35641 1.36402 1.39090 1.39269 1.40832 Alpha virt. eigenvalues -- 1.42502 1.43050 1.43588 1.44780 1.46309 Alpha virt. eigenvalues -- 1.46994 1.47562 1.49398 1.50686 1.50918 Alpha virt. eigenvalues -- 1.51580 1.53690 1.53826 1.55109 1.55577 Alpha virt. eigenvalues -- 1.56644 1.58173 1.60272 1.62872 1.64089 Alpha virt. eigenvalues -- 1.67481 1.68190 1.71130 1.75570 1.76975 Alpha virt. eigenvalues -- 1.79320 1.82614 1.84499 1.86104 1.88765 Alpha virt. eigenvalues -- 1.90762 1.92570 1.95437 1.96589 1.98708 Alpha virt. eigenvalues -- 1.99463 2.02573 2.04052 2.06285 2.07662 Alpha virt. eigenvalues -- 2.10547 2.12101 2.14792 2.16934 2.21445 Alpha virt. eigenvalues -- 2.24978 2.28971 2.29458 2.31649 2.32599 Alpha virt. eigenvalues -- 2.40226 2.42116 2.43751 2.44253 2.46711 Alpha virt. eigenvalues -- 2.48197 2.51306 2.52769 2.54663 2.57154 Alpha virt. eigenvalues -- 2.59025 2.60793 2.61313 2.64284 2.66433 Alpha virt. eigenvalues -- 2.68515 2.69848 2.70606 2.71976 2.72866 Alpha virt. eigenvalues -- 2.74275 2.74809 2.76405 2.78505 2.79808 Alpha virt. eigenvalues -- 2.81241 2.82345 2.83645 2.85253 2.86082 Alpha virt. eigenvalues -- 2.88341 2.89634 2.90936 2.92186 2.95792 Alpha virt. eigenvalues -- 2.96211 2.97487 2.98489 2.99681 3.00481 Alpha virt. eigenvalues -- 3.01559 3.02253 3.04084 3.04801 3.06236 Alpha virt. eigenvalues -- 3.07531 3.08472 3.08721 3.10599 3.12522 Alpha virt. eigenvalues -- 3.13646 3.14331 3.16720 3.18573 3.19726 Alpha virt. eigenvalues -- 3.20932 3.21233 3.22853 3.23787 3.26204 Alpha virt. eigenvalues -- 3.27717 3.28942 3.30197 3.30878 3.31796 Alpha virt. eigenvalues -- 3.33303 3.33569 3.34417 3.34910 3.37454 Alpha virt. eigenvalues -- 3.38334 3.39449 3.40396 3.41339 3.42405 Alpha virt. eigenvalues -- 3.43513 3.44343 3.44997 3.45665 3.48773 Alpha virt. eigenvalues -- 3.49949 3.51577 3.52102 3.52520 3.55714 Alpha virt. eigenvalues -- 3.56555 3.57650 3.59277 3.59565 3.61771 Alpha virt. eigenvalues -- 3.62966 3.65631 3.66623 3.68457 3.70245 Alpha virt. eigenvalues -- 3.70762 3.72057 3.72313 3.72845 3.76644 Alpha virt. eigenvalues -- 3.77925 3.80512 3.82202 3.82451 3.85511 Alpha virt. eigenvalues -- 3.86795 3.87575 3.88722 3.89192 3.91013 Alpha virt. eigenvalues -- 3.91772 3.93950 3.94001 3.96734 3.98113 Alpha virt. eigenvalues -- 3.99172 4.00511 4.01366 4.02816 4.03573 Alpha virt. eigenvalues -- 4.04675 4.05061 4.05778 4.08025 4.08182 Alpha virt. eigenvalues -- 4.08887 4.09823 4.10684 4.11320 4.12584 Alpha virt. eigenvalues -- 4.13363 4.14513 4.15131 4.15368 4.16833 Alpha virt. eigenvalues -- 4.17980 4.18491 4.20609 4.21335 4.22081 Alpha virt. eigenvalues -- 4.23636 4.24275 4.27889 4.29649 4.30519 Alpha virt. eigenvalues -- 4.31653 4.35997 4.39213 4.40199 4.41352 Alpha virt. eigenvalues -- 4.42287 4.44813 4.47057 4.47920 4.51700 Alpha virt. eigenvalues -- 4.53105 4.54349 4.56335 4.58338 4.61185 Alpha virt. eigenvalues -- 4.62627 4.63655 4.64334 4.65264 4.66883 Alpha virt. eigenvalues -- 4.71188 4.71255 4.71606 4.73923 4.74466 Alpha virt. eigenvalues -- 4.75327 4.77301 4.77318 4.80330 4.82560 Alpha virt. eigenvalues -- 4.85671 4.89416 4.97727 5.03361 5.05968 Alpha virt. eigenvalues -- 5.07010 5.08869 5.09254 5.12053 5.13608 Alpha virt. eigenvalues -- 5.15701 5.17950 5.20936 5.21330 5.22478 Alpha virt. eigenvalues -- 5.24016 5.26600 5.27297 5.28806 5.32171 Alpha virt. eigenvalues -- 5.32648 5.33157 5.33580 5.35584 5.37110 Alpha virt. eigenvalues -- 5.37433 5.38086 5.38964 5.41667 5.44857 Alpha virt. eigenvalues -- 5.46322 5.49025 5.52040 5.53975 5.55821 Alpha virt. eigenvalues -- 5.58806 5.61653 5.62153 5.62936 5.63955 Alpha virt. eigenvalues -- 5.66222 5.66895 5.67307 5.71228 5.74583 Alpha virt. eigenvalues -- 5.79112 5.91509 6.04787 6.10782 6.40389 Alpha virt. eigenvalues -- 6.45874 6.48173 6.54329 6.57051 6.61553 Alpha virt. eigenvalues -- 6.67811 6.72604 6.73744 6.77012 6.89078 Alpha virt. eigenvalues -- 6.93962 7.07317 7.37429 7.38504 7.39623 Alpha virt. eigenvalues -- 7.47713 7.70901 22.74517 22.82320 23.55024 Alpha virt. eigenvalues -- 23.59035 23.75964 23.77639 43.77808 44.30745 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.259060 0.259340 0.298871 -0.025155 -0.020447 -0.042066 2 C 0.259340 4.750660 -0.027736 0.002887 -0.001645 0.007782 3 C 0.298871 -0.027736 4.804422 0.406187 0.382595 0.426441 4 H -0.025155 0.002887 0.406187 0.512165 -0.009699 -0.018561 5 H -0.020447 -0.001645 0.382595 -0.009699 0.495391 -0.011375 6 H -0.042066 0.007782 0.426441 -0.018561 -0.011375 0.521104 7 C 0.279521 -0.027825 -0.038003 -0.004894 -0.006398 0.004801 8 H -0.032483 -0.006355 0.004327 0.000053 -0.000129 -0.000195 9 H -0.027972 0.004031 -0.003329 0.000593 -0.002012 0.000213 10 H -0.028849 0.000465 -0.008880 0.000617 0.001211 -0.000060 11 C -0.019878 0.306316 -0.009158 -0.001369 0.001775 -0.002951 12 H -0.003812 -0.025863 -0.006393 0.000109 0.000073 0.000335 13 H 0.011732 -0.032827 0.000479 0.000062 -0.000048 -0.000010 14 H -0.003719 -0.032445 0.001262 0.000076 -0.000076 0.000092 15 C -0.053574 0.325579 -0.007376 0.000358 -0.001084 -0.006516 16 H -0.003885 -0.039230 -0.001682 -0.000041 0.000570 -0.000035 17 H 0.014485 -0.030617 0.000314 0.000016 0.000023 0.000137 18 H -0.013777 -0.015435 -0.001947 0.000145 0.000315 -0.001304 19 O -0.001080 0.022874 -0.018034 0.000551 0.008999 0.000440 20 H -0.000479 -0.004076 0.001075 -0.000057 -0.000946 -0.000026 21 H -0.004781 -0.007992 0.002794 -0.000098 -0.000626 -0.000044 22 O -0.082102 0.258186 0.000136 -0.000101 0.000036 0.000052 23 H 0.008775 -0.025111 -0.000480 0.000023 0.000005 -0.000024 7 8 9 10 11 12 1 C 0.279521 -0.032483 -0.027972 -0.028849 -0.019878 -0.003812 2 C -0.027825 -0.006355 0.004031 0.000465 0.306316 -0.025863 3 C -0.038003 0.004327 -0.003329 -0.008880 -0.009158 -0.006393 4 H -0.004894 0.000053 0.000593 0.000617 -0.001369 0.000109 5 H -0.006398 -0.000129 -0.002012 0.001211 0.001775 0.000073 6 H 0.004801 -0.000195 0.000213 -0.000060 -0.002951 0.000335 7 C 4.817756 0.421318 0.391303 0.396808 -0.001698 0.002508 8 H 0.421318 0.507906 -0.014609 -0.017781 -0.001384 0.000148 9 H 0.391303 -0.014609 0.503385 -0.007200 0.000884 -0.000043 10 H 0.396808 -0.017781 -0.007200 0.512222 -0.001282 0.000138 11 C -0.001698 -0.001384 0.000884 -0.001282 4.897054 0.404733 12 H 0.002508 0.000148 -0.000043 0.000138 0.404733 0.531434 13 H -0.000438 -0.000136 -0.000021 0.000079 0.394312 -0.016119 14 H -0.004628 0.001254 0.000134 -0.000778 0.412289 -0.010424 15 C 0.004230 0.000926 0.000028 -0.000082 -0.028112 -0.005559 16 H 0.000401 0.000046 -0.000043 -0.000094 0.006170 -0.000164 17 H -0.000592 -0.000040 0.000014 0.000014 -0.009651 0.000574 18 H -0.000505 -0.000141 -0.000014 -0.000055 -0.006920 -0.000993 19 O 0.003844 -0.002021 0.005890 0.001926 0.001486 -0.000031 20 H 0.000949 -0.000032 0.000541 -0.000005 -0.000085 0.000001 21 H 0.001036 -0.000011 -0.000279 -0.000038 0.000076 -0.000040 22 O -0.012705 0.017855 -0.000145 0.001060 -0.032444 0.004697 23 H 0.000577 -0.001171 0.000041 -0.000007 -0.006185 0.000341 13 14 15 16 17 18 1 C 0.011732 -0.003719 -0.053574 -0.003885 0.014485 -0.013777 2 C -0.032827 -0.032445 0.325579 -0.039230 -0.030617 -0.015435 3 C 0.000479 0.001262 -0.007376 -0.001682 0.000314 -0.001947 4 H 0.000062 0.000076 0.000358 -0.000041 0.000016 0.000145 5 H -0.000048 -0.000076 -0.001084 0.000570 0.000023 0.000315 6 H -0.000010 0.000092 -0.006516 -0.000035 0.000137 -0.001304 7 C -0.000438 -0.004628 0.004230 0.000401 -0.000592 -0.000505 8 H -0.000136 0.001254 0.000926 0.000046 -0.000040 -0.000141 9 H -0.000021 0.000134 0.000028 -0.000043 0.000014 -0.000014 10 H 0.000079 -0.000778 -0.000082 -0.000094 0.000014 -0.000055 11 C 0.394312 0.412289 -0.028112 0.006170 -0.009651 -0.006920 12 H -0.016119 -0.010424 -0.005559 -0.000164 0.000574 -0.000993 13 H 0.545980 -0.017975 -0.011788 0.000056 0.002914 0.000620 14 H -0.017975 0.505613 0.006652 -0.000266 0.000008 -0.000260 15 C -0.011788 0.006652 4.886857 0.409090 0.397592 0.397255 16 H 0.000056 -0.000266 0.409090 0.531628 -0.017702 -0.015611 17 H 0.002914 0.000008 0.397592 -0.017702 0.557682 -0.018681 18 H 0.000620 -0.000260 0.397255 -0.015611 -0.018681 0.578782 19 O -0.000023 -0.000064 -0.028320 0.021059 0.000605 0.000427 20 H 0.000002 0.000001 0.002280 -0.001041 -0.000029 -0.000027 21 H -0.000006 -0.000001 0.003595 -0.001908 -0.000221 0.000068 22 O -0.002018 0.002767 -0.022316 -0.000375 -0.003095 0.005691 23 H 0.003295 -0.000476 -0.004890 -0.000662 0.003048 0.000340 19 20 21 22 23 1 C -0.001080 -0.000479 -0.004781 -0.082102 0.008775 2 C 0.022874 -0.004076 -0.007992 0.258186 -0.025111 3 C -0.018034 0.001075 0.002794 0.000136 -0.000480 4 H 0.000551 -0.000057 -0.000098 -0.000101 0.000023 5 H 0.008999 -0.000946 -0.000626 0.000036 0.000005 6 H 0.000440 -0.000026 -0.000044 0.000052 -0.000024 7 C 0.003844 0.000949 0.001036 -0.012705 0.000577 8 H -0.002021 -0.000032 -0.000011 0.017855 -0.001171 9 H 0.005890 0.000541 -0.000279 -0.000145 0.000041 10 H 0.001926 -0.000005 -0.000038 0.001060 -0.000007 11 C 0.001486 -0.000085 0.000076 -0.032444 -0.006185 12 H -0.000031 0.000001 -0.000040 0.004697 0.000341 13 H -0.000023 0.000002 -0.000006 -0.002018 0.003295 14 H -0.000064 0.000001 -0.000001 0.002767 -0.000476 15 C -0.028320 0.002280 0.003595 -0.022316 -0.004890 16 H 0.021059 -0.001041 -0.001908 -0.000375 -0.000662 17 H 0.000605 -0.000029 -0.000221 -0.003095 0.003048 18 H 0.000427 -0.000027 0.000068 0.005691 0.000340 19 O 7.787415 0.306653 0.299405 -0.010159 0.000316 20 H 0.306653 0.483705 -0.010479 0.000354 0.000009 21 H 0.299405 -0.010479 0.467441 0.016202 -0.000706 22 O -0.010159 0.000354 0.016202 7.914434 0.326972 23 H 0.000316 0.000009 -0.000706 0.326972 0.477782 Mulliken charges: 1 1 C 0.232275 2 C 0.339037 3 C -0.205882 4 H 0.136131 5 H 0.163493 6 H 0.121769 7 C -0.227365 8 H 0.122654 9 H 0.148608 10 H 0.150571 11 C -0.303977 12 H 0.124350 13 H 0.121876 14 H 0.140964 15 C -0.264825 16 H 0.113717 17 H 0.103204 18 H 0.092027 19 O -0.402158 20 H 0.221713 21 H 0.236613 22 O -0.382982 23 H 0.218189 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232275 2 C 0.339037 3 C 0.215511 7 C 0.194468 11 C 0.083212 15 C 0.044123 19 O 0.056168 22 O -0.164793 Electronic spatial extent (au): = 1070.9456 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2244 Y= 1.8262 Z= -0.6428 Tot= 1.9490 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5760 YY= -35.6532 ZZ= -43.9867 XY= -5.3752 XZ= 2.4618 YZ= 2.4878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4960 YY= 2.4188 ZZ= -5.9147 XY= -5.3752 XZ= 2.4618 YZ= 2.4878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.9599 YYY= 8.4747 ZZZ= 12.7016 XYY= 5.4735 XXY= 6.6900 XXZ= -8.0068 XZZ= 2.1297 YZZ= 5.5608 YYZ= -5.1591 XYZ= -0.1073 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.7631 YYYY= -401.5514 ZZZZ= -325.0835 XXXY= 1.0329 XXXZ= 24.9587 YYYX= 11.9527 YYYZ= 22.9256 ZZZX= 1.0229 ZZZY= 11.7359 XXYY= -152.3739 XXZZ= -133.2237 YYZZ= -113.2772 XXYZ= 12.0361 YYXZ= -3.5816 ZZXY= 4.4650 N-N= 4.397852672114D+02 E-N=-1.772805502539D+03 KE= 3.860709002941D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.454 -9.180 120.436 -0.724 2.632 112.831 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15689 LenP2D= 32351. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000152452 -0.000008814 0.000006260 2 6 -0.000003114 -0.000002291 0.000019337 3 6 -0.000157477 -0.000006637 0.000110695 4 1 -0.000387591 -0.000051836 -0.000005724 5 1 0.000078461 -0.000294325 0.000174296 6 1 0.000085841 0.000174052 -0.000125730 7 6 -0.000243018 0.000255719 -0.000012857 8 1 -0.000480089 -0.000003403 0.000144388 9 1 0.000463364 0.000444350 0.000184284 10 1 0.000220777 -0.000549431 -0.000142887 11 6 -0.000041416 -0.000030750 -0.000037471 12 1 -0.000014778 -0.000006621 -0.000056698 13 1 -0.000023057 -0.000009977 -0.000044163 14 1 -0.000072586 -0.000027288 -0.000044595 15 6 0.000011037 0.000015953 0.000045688 16 1 0.000018701 -0.000008129 0.000071776 17 1 0.000025564 0.000016415 0.000063715 18 1 0.000015343 0.000043607 0.000032519 19 8 0.000081021 0.000078614 -0.000159909 20 1 0.000354642 0.000041679 -0.000311743 21 1 0.000302169 -0.000004342 0.000023320 22 8 -0.000055558 -0.000050235 0.000043186 23 1 -0.000025786 -0.000016312 0.000022311 ------------------------------------------------------------------- Cartesian Forces: Max 0.000549431 RMS 0.000169468 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 97 Step number 1 out of a maximum of 40 Point Number: 27 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 2.69509 # OF POINTS ALONG THE PATH = 97 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091316 0.704447 -0.029789 2 6 0 0.466329 -0.652470 -0.162848 3 6 0 -0.162788 1.355268 1.278709 4 1 0 0.066701 2.416466 1.214913 5 1 0 -1.217214 1.274829 1.573950 6 1 0 0.422712 0.864630 2.047960 7 6 0 -0.391859 1.499622 -1.223602 8 1 0 -0.250244 0.956195 -2.148593 9 1 0 -1.424634 1.849383 -1.148353 10 1 0 0.216286 2.408936 -1.195444 11 6 0 1.999291 -0.285845 -0.271502 12 1 0 2.373421 0.190490 0.630170 13 1 0 2.507775 -1.241530 -0.396914 14 1 0 2.196543 0.339525 -1.137552 15 6 0 0.241866 -1.606836 1.009544 16 1 0 -0.820555 -1.777821 1.153166 17 1 0 0.729168 -2.551413 0.773031 18 1 0 0.675721 -1.235617 1.933751 19 8 0 -2.452064 -0.413600 -0.011484 20 1 0 -3.247552 0.107456 -0.164207 21 1 0 -2.344045 -0.959207 -0.799200 22 8 0 0.011094 -1.214116 -1.377580 23 1 0 0.495365 -2.028793 -1.548123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473057 0.000000 3 C 1.463161 2.550467 0.000000 4 H 2.122560 3.387668 1.087602 0.000000 5 H 2.040824 3.092777 1.097931 1.755187 0.000000 6 H 2.146374 2.681635 1.084105 1.796916 1.755650 7 C 1.465544 2.548173 2.516917 2.645229 2.925414 8 H 2.139618 2.654141 3.451565 3.680491 3.859260 9 H 2.083219 3.287283 2.779755 2.851437 2.789995 10 H 2.087739 3.240522 2.715759 2.415006 3.318233 11 C 2.325885 1.579934 3.125859 3.639618 4.023345 12 H 2.602811 2.230797 2.865251 3.258504 3.867709 13 H 3.267550 2.137588 4.084480 4.683777 4.908352 14 H 2.567996 2.219851 3.526541 3.792624 4.458786 15 C 2.556023 1.528300 3.001709 4.032347 3.278943 16 H 2.844790 2.157401 3.203851 4.287550 3.106940 17 H 3.452295 2.133293 4.038992 5.031297 4.366922 18 H 2.864905 2.186237 2.800868 3.771650 3.164649 19 O 2.612182 2.932062 3.167692 3.982148 2.624738 20 H 3.215011 3.790832 3.626956 4.268229 2.916543 21 H 2.904226 2.897798 3.798997 4.611238 3.448552 22 O 2.346895 1.413598 3.699708 4.461529 4.051558 23 H 3.181216 1.952971 4.458252 5.251519 4.857385 6 7 8 9 10 6 H 0.000000 7 C 3.430723 0.000000 8 H 4.251154 1.082116 0.000000 9 H 3.820843 1.092987 1.782541 0.000000 10 H 3.598217 1.094296 1.799055 1.734340 0.000000 11 C 3.031352 3.132409 3.182223 4.129325 3.360747 12 H 2.503968 3.577299 3.897621 4.510021 3.592715 13 H 3.841979 4.074949 3.937645 5.057889 4.383432 14 H 3.683706 2.837790 2.718318 3.923354 2.864826 15 C 2.686849 3.877968 4.096966 4.402180 4.581381 16 H 3.054328 4.071173 4.324548 4.338031 4.911206 17 H 3.659059 4.653400 4.668881 5.262850 5.361251 18 H 2.118512 4.311628 4.725143 4.840256 4.825527 19 O 3.760255 3.061715 3.360295 2.732979 4.060611 20 H 4.351762 3.348945 3.693507 2.706636 4.284674 21 H 4.368941 3.168121 3.142233 2.975802 4.249316 22 O 4.028019 2.747810 2.317975 3.391000 3.633426 23 H 4.616166 3.652697 3.134749 4.345855 4.460460 11 12 13 14 15 11 C 0.000000 12 H 1.086224 0.000000 13 H 1.089779 1.767380 0.000000 14 H 1.086296 1.782790 1.773456 0.000000 15 C 2.544531 2.813864 2.691824 3.495583 0.000000 16 H 3.493881 3.788041 3.710544 4.339749 1.085635 17 H 2.799475 3.200314 2.499601 3.763115 1.088865 18 H 2.741723 2.572020 2.964533 3.771852 1.086367 19 O 4.460773 4.905298 5.043217 4.841980 3.118264 20 H 5.262657 5.677435 5.915886 5.535289 4.061100 21 H 4.426788 5.061560 4.876649 4.734778 3.221477 22 O 2.457239 3.403611 2.682513 2.692137 2.430195 23 H 2.632379 3.632805 2.448441 2.944742 2.604605 16 17 18 19 20 16 H 0.000000 17 H 1.773299 0.000000 18 H 1.772608 1.755405 0.000000 19 O 2.424733 3.912282 3.773949 0.000000 20 H 3.343660 4.874660 4.647295 0.963133 0.000000 21 H 2.608234 3.801536 4.082207 0.964289 1.535354 22 O 2.722881 2.632323 3.377441 2.928173 3.719893 23 H 3.015227 2.390722 3.575626 3.695598 4.526390 21 22 23 21 H 0.000000 22 O 2.438479 0.000000 23 H 3.125244 0.962965 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0027303 1.6864942 1.4835226 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.0557412261 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 440.0204163732 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15691 LenP2D= 32359. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.29D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001281 -0.000393 0.000193 Rot= 1.000000 0.000030 0.000138 -0.000091 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 855 583. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-15 for 1275 894. Error on total polarization charges = 0.00881 SCF Done: E(RB3LYP) = -388.118415301 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18942992D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16796 -19.15510 -10.32392 -10.29139 -10.21498 Alpha occ. eigenvalues -- -10.21069 -10.21002 -10.18956 -1.07659 -1.03904 Alpha occ. eigenvalues -- -0.89594 -0.80398 -0.75899 -0.72811 -0.68346 Alpha occ. eigenvalues -- -0.58507 -0.56120 -0.53606 -0.52802 -0.50681 Alpha occ. eigenvalues -- -0.47983 -0.46068 -0.45411 -0.44139 -0.43380 Alpha occ. eigenvalues -- -0.42810 -0.42312 -0.41635 -0.39991 -0.39591 Alpha occ. eigenvalues -- -0.37111 -0.34507 -0.32350 Alpha virt. eigenvalues -- -0.14244 -0.00039 0.02973 0.04484 0.05701 Alpha virt. eigenvalues -- 0.06478 0.07256 0.08113 0.08418 0.09821 Alpha virt. eigenvalues -- 0.10706 0.11181 0.11575 0.12393 0.12928 Alpha virt. eigenvalues -- 0.13655 0.14107 0.14422 0.15144 0.16910 Alpha virt. eigenvalues -- 0.18102 0.19453 0.20089 0.21371 0.22219 Alpha virt. eigenvalues -- 0.24193 0.24456 0.27008 0.28231 0.29398 Alpha virt. eigenvalues -- 0.30295 0.31472 0.32515 0.33244 0.35024 Alpha virt. eigenvalues -- 0.35552 0.37558 0.38312 0.38585 0.39700 Alpha virt. eigenvalues -- 0.40034 0.40925 0.41360 0.41923 0.42303 Alpha virt. eigenvalues -- 0.43472 0.43842 0.44416 0.44789 0.45531 Alpha virt. eigenvalues -- 0.46154 0.46840 0.47756 0.48852 0.49029 Alpha virt. eigenvalues -- 0.49763 0.50459 0.52585 0.53398 0.53751 Alpha virt. eigenvalues -- 0.55818 0.55975 0.58845 0.61245 0.61485 Alpha virt. eigenvalues -- 0.63859 0.66176 0.68477 0.68856 0.70163 Alpha virt. eigenvalues -- 0.71561 0.73632 0.75602 0.77200 0.78686 Alpha virt. eigenvalues -- 0.79399 0.80214 0.81397 0.85013 0.85367 Alpha virt. eigenvalues -- 0.86995 0.88068 0.89511 0.90162 0.90661 Alpha virt. eigenvalues -- 0.92591 0.93902 0.95765 0.95987 0.96663 Alpha virt. eigenvalues -- 0.97744 0.99493 1.00753 1.01717 1.01939 Alpha virt. eigenvalues -- 1.04140 1.06293 1.07033 1.07574 1.08629 Alpha virt. eigenvalues -- 1.10893 1.11752 1.13203 1.13653 1.15646 Alpha virt. eigenvalues -- 1.16251 1.17778 1.18816 1.19615 1.21782 Alpha virt. eigenvalues -- 1.22914 1.24024 1.25837 1.26267 1.27173 Alpha virt. eigenvalues -- 1.28764 1.31320 1.32230 1.33072 1.34174 Alpha virt. eigenvalues -- 1.35763 1.36385 1.38996 1.39155 1.40790 Alpha virt. eigenvalues -- 1.42482 1.43132 1.43651 1.44856 1.46478 Alpha virt. eigenvalues -- 1.47077 1.47549 1.49419 1.50726 1.50938 Alpha virt. eigenvalues -- 1.51677 1.53739 1.53835 1.55141 1.55651 Alpha virt. eigenvalues -- 1.56657 1.58226 1.60371 1.62859 1.64002 Alpha virt. eigenvalues -- 1.67270 1.68155 1.70844 1.75614 1.77106 Alpha virt. eigenvalues -- 1.79202 1.82666 1.84501 1.86121 1.88825 Alpha virt. eigenvalues -- 1.90736 1.92591 1.95273 1.96676 1.98673 Alpha virt. eigenvalues -- 1.99680 2.02739 2.04113 2.06353 2.07743 Alpha virt. eigenvalues -- 2.10589 2.12225 2.14562 2.17113 2.21525 Alpha virt. eigenvalues -- 2.24771 2.28968 2.29205 2.31769 2.32607 Alpha virt. eigenvalues -- 2.40357 2.42180 2.43914 2.44274 2.46663 Alpha virt. eigenvalues -- 2.48284 2.51327 2.52806 2.54572 2.57363 Alpha virt. eigenvalues -- 2.58932 2.60839 2.61451 2.64410 2.66569 Alpha virt. eigenvalues -- 2.68567 2.69838 2.70748 2.72212 2.72919 Alpha virt. eigenvalues -- 2.74178 2.74684 2.76377 2.78609 2.79662 Alpha virt. eigenvalues -- 2.81362 2.82369 2.83550 2.85238 2.85987 Alpha virt. eigenvalues -- 2.88132 2.89725 2.90819 2.92157 2.95962 Alpha virt. eigenvalues -- 2.96326 2.97490 2.98429 2.99832 3.00486 Alpha virt. eigenvalues -- 3.01574 3.02133 3.04080 3.04722 3.06306 Alpha virt. eigenvalues -- 3.07556 3.08449 3.08716 3.10676 3.12523 Alpha virt. eigenvalues -- 3.13711 3.14375 3.16632 3.18568 3.19995 Alpha virt. eigenvalues -- 3.20988 3.21290 3.22906 3.23985 3.26170 Alpha virt. eigenvalues -- 3.27779 3.28837 3.30272 3.30861 3.31955 Alpha virt. eigenvalues -- 3.33237 3.33698 3.34421 3.34915 3.37339 Alpha virt. eigenvalues -- 3.38271 3.39471 3.40541 3.41277 3.42437 Alpha virt. eigenvalues -- 3.43536 3.44507 3.45078 3.45966 3.48688 Alpha virt. eigenvalues -- 3.49963 3.51492 3.52069 3.52723 3.55690 Alpha virt. eigenvalues -- 3.56550 3.57644 3.59281 3.59612 3.61950 Alpha virt. eigenvalues -- 3.62914 3.65625 3.66804 3.68384 3.70336 Alpha virt. eigenvalues -- 3.70836 3.72110 3.72346 3.72882 3.76741 Alpha virt. eigenvalues -- 3.77988 3.80714 3.82242 3.82392 3.85298 Alpha virt. eigenvalues -- 3.86951 3.87668 3.88649 3.89191 3.91019 Alpha virt. eigenvalues -- 3.91956 3.93968 3.94026 3.96795 3.98074 Alpha virt. eigenvalues -- 3.99276 4.00543 4.01325 4.02824 4.03598 Alpha virt. eigenvalues -- 4.04743 4.05012 4.05805 4.08032 4.08314 Alpha virt. eigenvalues -- 4.08940 4.09847 4.10732 4.11403 4.12626 Alpha virt. eigenvalues -- 4.13393 4.14348 4.15268 4.15364 4.16845 Alpha virt. eigenvalues -- 4.17905 4.18491 4.20669 4.21281 4.22174 Alpha virt. eigenvalues -- 4.23678 4.24181 4.27965 4.29659 4.30796 Alpha virt. eigenvalues -- 4.31732 4.36067 4.39298 4.40165 4.41360 Alpha virt. eigenvalues -- 4.42359 4.44842 4.47062 4.47854 4.51781 Alpha virt. eigenvalues -- 4.53118 4.54309 4.56333 4.58397 4.61123 Alpha virt. eigenvalues -- 4.62800 4.63768 4.64437 4.65252 4.66861 Alpha virt. eigenvalues -- 4.71077 4.71271 4.71743 4.73817 4.74326 Alpha virt. eigenvalues -- 4.75434 4.77313 4.77395 4.80428 4.82389 Alpha virt. eigenvalues -- 4.85652 4.89441 4.97816 5.03476 5.06039 Alpha virt. eigenvalues -- 5.07038 5.08906 5.09201 5.11688 5.13596 Alpha virt. eigenvalues -- 5.15633 5.17947 5.20654 5.21323 5.22482 Alpha virt. eigenvalues -- 5.23993 5.26670 5.27374 5.28795 5.32051 Alpha virt. eigenvalues -- 5.32599 5.33216 5.33555 5.35681 5.37135 Alpha virt. eigenvalues -- 5.37509 5.38263 5.39249 5.41716 5.44779 Alpha virt. eigenvalues -- 5.46488 5.48697 5.52163 5.53995 5.55752 Alpha virt. eigenvalues -- 5.58811 5.61558 5.62078 5.62927 5.63932 Alpha virt. eigenvalues -- 5.66168 5.66838 5.67305 5.71311 5.74605 Alpha virt. eigenvalues -- 5.79053 5.91441 6.04642 6.10766 6.40427 Alpha virt. eigenvalues -- 6.45828 6.48200 6.54392 6.57063 6.61582 Alpha virt. eigenvalues -- 6.67918 6.72584 6.73750 6.77085 6.89182 Alpha virt. eigenvalues -- 6.94013 7.07288 7.37443 7.38514 7.39639 Alpha virt. eigenvalues -- 7.47787 7.70954 22.74687 22.82139 23.54957 Alpha virt. eigenvalues -- 23.59104 23.75937 23.77782 43.78001 44.30850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.256940 0.261389 0.297849 -0.025229 -0.020558 -0.042211 2 C 0.261389 4.749916 -0.027633 0.002979 -0.001924 0.007964 3 C 0.297849 -0.027633 4.805569 0.406002 0.383203 0.426332 4 H -0.025229 0.002979 0.406002 0.512255 -0.009708 -0.018523 5 H -0.020558 -0.001924 0.383203 -0.009708 0.495169 -0.011337 6 H -0.042211 0.007964 0.426332 -0.018523 -0.011337 0.520791 7 C 0.278973 -0.028137 -0.037702 -0.004579 -0.006493 0.004750 8 H -0.032920 -0.006244 0.004309 0.000055 -0.000139 -0.000192 9 H -0.027955 0.004258 -0.003429 0.000558 -0.001927 0.000225 10 H -0.028316 0.000002 -0.008685 0.000485 0.001202 -0.000074 11 C -0.019867 0.306056 -0.009038 -0.001330 0.001765 -0.002969 12 H -0.003906 -0.025810 -0.006407 0.000112 0.000073 0.000349 13 H 0.011652 -0.032700 0.000478 0.000061 -0.000047 -0.000009 14 H -0.003648 -0.032848 0.001243 0.000071 -0.000076 0.000095 15 C -0.053144 0.325120 -0.007112 0.000354 -0.001117 -0.006592 16 H -0.003941 -0.039018 -0.001769 -0.000043 0.000584 -0.000019 17 H 0.014432 -0.030631 0.000300 0.000016 0.000025 0.000135 18 H -0.013898 -0.015247 -0.001861 0.000151 0.000295 -0.001297 19 O -0.000579 0.022650 -0.018113 0.000556 0.008872 0.000475 20 H -0.000541 -0.004136 0.001112 -0.000058 -0.000942 -0.000028 21 H -0.004944 -0.008225 0.002852 -0.000099 -0.000615 -0.000047 22 O -0.081632 0.257623 0.000185 -0.000102 0.000037 0.000051 23 H 0.008496 -0.024693 -0.000492 0.000023 0.000005 -0.000024 7 8 9 10 11 12 1 C 0.278973 -0.032920 -0.027955 -0.028316 -0.019867 -0.003906 2 C -0.028137 -0.006244 0.004258 0.000002 0.306056 -0.025810 3 C -0.037702 0.004309 -0.003429 -0.008685 -0.009038 -0.006407 4 H -0.004579 0.000055 0.000558 0.000485 -0.001330 0.000112 5 H -0.006493 -0.000139 -0.001927 0.001202 0.001765 0.000073 6 H 0.004750 -0.000192 0.000225 -0.000074 -0.002969 0.000349 7 C 4.818334 0.421833 0.392467 0.395326 -0.001695 0.002570 8 H 0.421833 0.507504 -0.014789 -0.017656 -0.001270 0.000136 9 H 0.392467 -0.014789 0.503279 -0.007221 0.000850 -0.000043 10 H 0.395326 -0.017656 -0.007221 0.512445 -0.001261 0.000136 11 C -0.001695 -0.001270 0.000850 -0.001261 4.896944 0.404698 12 H 0.002570 0.000136 -0.000043 0.000136 0.404698 0.531982 13 H -0.000446 -0.000142 -0.000019 0.000080 0.394386 -0.016145 14 H -0.004503 0.001238 0.000135 -0.000826 0.412547 -0.010492 15 C 0.004210 0.000931 -0.000011 -0.000075 -0.028327 -0.005550 16 H 0.000388 0.000048 -0.000032 -0.000095 0.006177 -0.000163 17 H -0.000589 -0.000041 0.000014 0.000014 -0.009686 0.000567 18 H -0.000523 -0.000141 -0.000013 -0.000054 -0.006964 -0.000975 19 O 0.004919 -0.002084 0.005064 0.001978 0.001544 -0.000031 20 H 0.001039 -0.000035 0.000495 -0.000005 -0.000087 0.000001 21 H 0.001072 0.000002 -0.000302 -0.000039 0.000075 -0.000042 22 O -0.013184 0.018035 -0.000125 0.001049 -0.032571 0.004687 23 H 0.000698 -0.001200 0.000038 -0.000008 -0.006159 0.000339 13 14 15 16 17 18 1 C 0.011652 -0.003648 -0.053144 -0.003941 0.014432 -0.013898 2 C -0.032700 -0.032848 0.325120 -0.039018 -0.030631 -0.015247 3 C 0.000478 0.001243 -0.007112 -0.001769 0.000300 -0.001861 4 H 0.000061 0.000071 0.000354 -0.000043 0.000016 0.000151 5 H -0.000047 -0.000076 -0.001117 0.000584 0.000025 0.000295 6 H -0.000009 0.000095 -0.006592 -0.000019 0.000135 -0.001297 7 C -0.000446 -0.004503 0.004210 0.000388 -0.000589 -0.000523 8 H -0.000142 0.001238 0.000931 0.000048 -0.000041 -0.000141 9 H -0.000019 0.000135 -0.000011 -0.000032 0.000014 -0.000013 10 H 0.000080 -0.000826 -0.000075 -0.000095 0.000014 -0.000054 11 C 0.394386 0.412547 -0.028327 0.006177 -0.009686 -0.006964 12 H -0.016145 -0.010492 -0.005550 -0.000163 0.000567 -0.000975 13 H 0.546291 -0.018036 -0.011779 0.000060 0.002927 0.000621 14 H -0.018036 0.506121 0.006679 -0.000268 0.000008 -0.000265 15 C -0.011779 0.006679 4.887196 0.409295 0.397715 0.397194 16 H 0.000060 -0.000268 0.409295 0.531619 -0.017704 -0.015643 17 H 0.002927 0.000008 0.397715 -0.017704 0.557532 -0.018649 18 H 0.000621 -0.000265 0.397194 -0.015643 -0.018649 0.578752 19 O -0.000024 -0.000066 -0.028299 0.020760 0.000603 0.000427 20 H 0.000002 0.000001 0.002283 -0.001027 -0.000029 -0.000028 21 H -0.000006 -0.000000 0.003632 -0.001886 -0.000222 0.000070 22 O -0.002022 0.002787 -0.022412 -0.000373 -0.003057 0.005695 23 H 0.003297 -0.000483 -0.004931 -0.000655 0.003041 0.000338 19 20 21 22 23 1 C -0.000579 -0.000541 -0.004944 -0.081632 0.008496 2 C 0.022650 -0.004136 -0.008225 0.257623 -0.024693 3 C -0.018113 0.001112 0.002852 0.000185 -0.000492 4 H 0.000556 -0.000058 -0.000099 -0.000102 0.000023 5 H 0.008872 -0.000942 -0.000615 0.000037 0.000005 6 H 0.000475 -0.000028 -0.000047 0.000051 -0.000024 7 C 0.004919 0.001039 0.001072 -0.013184 0.000698 8 H -0.002084 -0.000035 0.000002 0.018035 -0.001200 9 H 0.005064 0.000495 -0.000302 -0.000125 0.000038 10 H 0.001978 -0.000005 -0.000039 0.001049 -0.000008 11 C 0.001544 -0.000087 0.000075 -0.032571 -0.006159 12 H -0.000031 0.000001 -0.000042 0.004687 0.000339 13 H -0.000024 0.000002 -0.000006 -0.002022 0.003297 14 H -0.000066 0.000001 -0.000000 0.002787 -0.000483 15 C -0.028299 0.002283 0.003632 -0.022412 -0.004931 16 H 0.020760 -0.001027 -0.001886 -0.000373 -0.000655 17 H 0.000603 -0.000029 -0.000222 -0.003057 0.003041 18 H 0.000427 -0.000028 0.000070 0.005695 0.000338 19 O 7.786941 0.306662 0.299236 -0.010626 0.000331 20 H 0.306662 0.483119 -0.010430 0.000366 0.000009 21 H 0.299236 -0.010430 0.467101 0.016735 -0.000732 22 O -0.010626 0.000366 0.016735 7.915352 0.326848 23 H 0.000331 0.000009 -0.000732 0.326848 0.477948 Mulliken charges: 1 1 C 0.233557 2 C 0.339286 3 C -0.207193 4 H 0.135994 5 H 0.163653 6 H 0.122155 7 C -0.228727 8 H 0.122762 9 H 0.148482 10 H 0.151599 11 C -0.303820 12 H 0.123912 13 H 0.121520 14 H 0.140586 15 C -0.265261 16 H 0.113706 17 H 0.103279 18 H 0.092015 19 O -0.401196 20 H 0.222259 21 H 0.236815 22 O -0.383346 23 H 0.217964 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.233557 2 C 0.339286 3 C 0.214609 7 C 0.194116 11 C 0.082197 15 C 0.043739 19 O 0.057878 22 O -0.165382 Electronic spatial extent (au): = 1069.2865 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2390 Y= 1.8311 Z= -0.6501 Tot= 1.9578 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6732 YY= -35.6510 ZZ= -43.9789 XY= -5.3801 XZ= 2.4726 YZ= 2.4627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4278 YY= 2.4501 ZZ= -5.8779 XY= -5.3801 XZ= 2.4726 YZ= 2.4627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.4712 YYY= 8.5257 ZZZ= 12.6919 XYY= 5.4357 XXY= 6.7819 XXZ= -8.0729 XZZ= 2.1276 YZZ= 5.5729 YYZ= -5.2126 XYZ= -0.0839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.3253 YYYY= -401.5736 ZZZZ= -325.1909 XXXY= 1.3988 XXXZ= 25.0633 YYYX= 12.2824 YYYZ= 22.7396 ZZZX= 0.8376 ZZZY= 11.7486 XXYY= -151.9002 XXZZ= -132.8856 YYZZ= -113.2981 XXYZ= 11.8097 YYXZ= -3.7196 ZZXY= 4.6578 N-N= 4.400204163732D+02 E-N=-1.773270633822D+03 KE= 3.860706321739D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.619 -8.853 120.380 -0.763 2.538 112.826 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15691 LenP2D= 32359. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000178985 -0.000019113 0.000002674 2 6 -0.000002627 -0.000002422 0.000018102 3 6 -0.000157613 -0.000020123 0.000105235 4 1 -0.000394223 -0.000044420 -0.000009215 5 1 0.000055030 -0.000292834 0.000192092 6 1 0.000082410 0.000168496 -0.000126910 7 6 -0.000263207 0.000268038 -0.000010815 8 1 -0.000529121 -0.000004052 0.000153576 9 1 0.000493227 0.000484509 0.000192225 10 1 0.000231117 -0.000610070 -0.000159523 11 6 -0.000044722 -0.000029502 -0.000038182 12 1 -0.000020769 0.000004781 -0.000061543 13 1 -0.000019630 -0.000006234 -0.000035737 14 1 -0.000077569 -0.000031971 -0.000050654 15 6 0.000014058 0.000015021 0.000045832 16 1 0.000022946 -0.000013325 0.000073680 17 1 0.000032220 0.000016461 0.000065220 18 1 0.000017944 0.000045065 0.000031844 19 8 0.000134931 0.000079593 -0.000137027 20 1 0.000362747 0.000080446 -0.000309866 21 1 0.000317158 -0.000011431 -0.000007403 22 8 -0.000053622 -0.000054299 0.000041992 23 1 -0.000021699 -0.000022616 0.000024403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000610070 RMS 0.000180142 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 98 Step number 1 out of a maximum of 40 Point Number: 28 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 2.79489 # OF POINTS ALONG THE PATH = 98 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.097330 0.702837 -0.028885 2 6 0 0.465632 -0.652808 -0.162091 3 6 0 -0.167817 1.353952 1.279762 4 1 0 0.051723 2.417089 1.214009 5 1 0 -1.219048 1.263337 1.582581 6 1 0 0.427528 0.869181 2.045304 7 6 0 -0.396192 1.499242 -1.222304 8 1 0 -0.270505 0.952037 -2.147293 9 1 0 -1.419597 1.872967 -1.139446 10 1 0 0.232203 2.395489 -1.200544 11 6 0 1.997460 -0.286642 -0.273000 12 1 0 2.372480 0.190851 0.627739 13 1 0 2.506960 -1.241814 -0.398165 14 1 0 2.193394 0.338269 -1.139705 15 6 0 0.242480 -1.606391 1.011364 16 1 0 -0.819631 -1.778397 1.156009 17 1 0 0.730505 -2.550761 0.775542 18 1 0 0.676458 -1.233820 1.934992 19 8 0 -2.443548 -0.411305 -0.015631 20 1 0 -3.235419 0.112863 -0.176567 21 1 0 -2.331268 -0.960188 -0.800574 22 8 0 0.008906 -1.216161 -1.375971 23 1 0 0.494626 -2.029828 -1.547130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473921 0.000000 3 C 1.463378 2.550937 0.000000 4 H 2.122655 3.389578 1.087558 0.000000 5 H 2.041870 3.090896 1.097724 1.755519 0.000000 6 H 2.146021 2.681510 1.084202 1.796748 1.755188 7 C 1.465547 2.549139 2.516664 2.641722 2.932597 8 H 2.140034 2.656775 3.452070 3.680837 3.861166 9 H 2.085891 3.299826 2.772886 2.828357 2.796658 10 H 2.084814 3.228775 2.719693 2.421385 3.336717 11 C 2.329551 1.578884 3.129064 3.647911 4.023871 12 H 2.606386 2.229722 2.868980 3.268909 3.867948 13 H 3.271141 2.137681 4.087527 4.692001 4.907370 14 H 2.571818 2.218812 3.529979 3.801081 4.462214 15 C 2.555410 1.528435 3.000669 4.033094 3.270733 16 H 2.842923 2.157832 3.201841 4.285408 3.097361 17 H 3.452291 2.133434 4.038317 5.033143 4.358832 18 H 2.864647 2.186270 2.799767 3.773493 3.154827 19 O 2.597349 2.922858 3.158025 3.967140 2.618799 20 H 3.196480 3.779450 3.615436 4.248349 2.912721 21 H 2.889919 2.885272 3.789928 4.598173 3.443911 22 O 2.347016 1.414027 3.699950 4.462101 4.050780 23 H 3.181656 1.953295 4.458712 5.253107 4.855585 6 7 8 9 10 6 H 0.000000 7 C 3.428229 0.000000 8 H 4.251116 1.082051 0.000000 9 H 3.816031 1.092655 1.784455 0.000000 10 H 3.592116 1.094811 1.797944 1.733552 0.000000 11 C 3.029051 3.133708 3.192329 4.134116 3.342200 12 H 2.500492 3.577721 3.907119 4.509136 3.575449 13 H 3.840687 4.076872 3.948005 5.066479 4.364437 14 H 3.680277 2.839126 2.731802 3.925430 2.842908 15 C 2.689188 3.878418 4.097051 4.415248 4.572492 16 H 3.058744 4.071681 4.320719 4.354484 4.907241 17 H 3.660613 4.654391 4.670608 5.278209 5.349636 18 H 2.120554 4.311464 4.726496 4.847447 4.816725 19 O 3.759012 3.049248 3.335386 2.743963 4.054843 20 H 4.350392 3.328186 3.657690 2.705977 4.275899 21 H 4.365382 3.157716 3.117211 2.995454 4.241689 22 O 4.028526 2.749751 2.318209 3.411639 3.622796 23 H 4.616746 3.654230 3.136422 4.366035 4.446619 11 12 13 14 15 11 C 0.000000 12 H 1.086264 0.000000 13 H 1.089775 1.767227 0.000000 14 H 1.086316 1.782600 1.773378 0.000000 15 C 2.543871 2.813209 2.692129 3.494978 0.000000 16 H 3.493336 3.787687 3.710739 4.339228 1.085627 17 H 2.798365 3.199118 2.499344 3.762275 1.088859 18 H 2.741791 2.571981 2.965539 3.771780 1.086386 19 O 4.450205 4.895982 5.034243 4.829765 3.114112 20 H 5.248993 5.665821 5.904166 5.518193 4.057437 21 H 4.412469 5.048783 4.863095 4.719488 3.213234 22 O 2.456603 3.403090 2.682729 2.691480 2.430269 23 H 2.630706 3.631502 2.447566 2.942736 2.605527 16 17 18 19 20 16 H 0.000000 17 H 1.773196 0.000000 18 H 1.772473 1.755442 0.000000 19 O 2.424621 3.908687 3.770397 0.000000 20 H 3.344945 4.871341 4.644892 0.963179 0.000000 21 H 2.604367 3.793220 4.074875 0.964373 1.535680 22 O 2.722776 2.632655 3.377635 2.917679 3.705472 23 H 3.016198 2.392032 3.576572 3.687542 4.514732 21 22 23 21 H 0.000000 22 O 2.423431 0.000000 23 H 3.112419 0.962950 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0063638 1.6890956 1.4874588 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.3038568391 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 440.2684908962 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15693 LenP2D= 32367. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.30D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001277 -0.000459 0.000147 Rot= 1.000000 0.000030 0.000123 -0.000116 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6849363. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1511 137. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1485 734. Error on total polarization charges = 0.00882 SCF Done: E(RB3LYP) = -388.118554137 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19125836D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16787 -19.15584 -10.32403 -10.29120 -10.21487 Alpha occ. eigenvalues -- -10.21075 -10.20965 -10.18947 -1.07643 -1.03967 Alpha occ. eigenvalues -- -0.89573 -0.80391 -0.75891 -0.72794 -0.68336 Alpha occ. eigenvalues -- -0.58493 -0.56187 -0.53597 -0.52790 -0.50676 Alpha occ. eigenvalues -- -0.47967 -0.46075 -0.45402 -0.44152 -0.43370 Alpha occ. eigenvalues -- -0.42817 -0.42299 -0.41651 -0.39974 -0.39587 Alpha occ. eigenvalues -- -0.37114 -0.34566 -0.32343 Alpha virt. eigenvalues -- -0.14231 -0.00040 0.02981 0.04484 0.05690 Alpha virt. eigenvalues -- 0.06477 0.07266 0.08127 0.08398 0.09863 Alpha virt. eigenvalues -- 0.10653 0.11172 0.11594 0.12382 0.12902 Alpha virt. eigenvalues -- 0.13682 0.14134 0.14416 0.15128 0.16969 Alpha virt. eigenvalues -- 0.18074 0.19437 0.20152 0.21450 0.22224 Alpha virt. eigenvalues -- 0.24229 0.24491 0.26945 0.28205 0.29394 Alpha virt. eigenvalues -- 0.30313 0.31487 0.32532 0.33276 0.35026 Alpha virt. eigenvalues -- 0.35543 0.37576 0.38342 0.38572 0.39679 Alpha virt. eigenvalues -- 0.40066 0.40833 0.41359 0.41942 0.42243 Alpha virt. eigenvalues -- 0.43505 0.43825 0.44442 0.44750 0.45528 Alpha virt. eigenvalues -- 0.46139 0.46762 0.47715 0.48869 0.49064 Alpha virt. eigenvalues -- 0.49776 0.50458 0.52653 0.53348 0.53706 Alpha virt. eigenvalues -- 0.55716 0.56039 0.58790 0.61313 0.61500 Alpha virt. eigenvalues -- 0.64044 0.66250 0.68520 0.68888 0.70189 Alpha virt. eigenvalues -- 0.71647 0.73707 0.75541 0.77138 0.78796 Alpha virt. eigenvalues -- 0.79439 0.80427 0.81518 0.85108 0.85525 Alpha virt. eigenvalues -- 0.86957 0.88031 0.89555 0.90143 0.90734 Alpha virt. eigenvalues -- 0.92532 0.93811 0.95755 0.95982 0.96596 Alpha virt. eigenvalues -- 0.97764 0.99375 1.00864 1.01654 1.01932 Alpha virt. eigenvalues -- 1.04210 1.06330 1.07161 1.07718 1.08578 Alpha virt. eigenvalues -- 1.11056 1.11874 1.13268 1.13830 1.15581 Alpha virt. eigenvalues -- 1.16193 1.17852 1.18860 1.19594 1.21981 Alpha virt. eigenvalues -- 1.22868 1.23864 1.25864 1.26311 1.27212 Alpha virt. eigenvalues -- 1.28831 1.31402 1.32282 1.33000 1.34120 Alpha virt. eigenvalues -- 1.35868 1.36389 1.38905 1.39042 1.40723 Alpha virt. eigenvalues -- 1.42445 1.43157 1.43806 1.44944 1.46655 Alpha virt. eigenvalues -- 1.47148 1.47538 1.49443 1.50778 1.50948 Alpha virt. eigenvalues -- 1.51768 1.53776 1.53826 1.55182 1.55741 Alpha virt. eigenvalues -- 1.56667 1.58314 1.60468 1.62847 1.63898 Alpha virt. eigenvalues -- 1.67065 1.68150 1.70545 1.75648 1.77220 Alpha virt. eigenvalues -- 1.79067 1.82723 1.84500 1.86144 1.88885 Alpha virt. eigenvalues -- 1.90693 1.92624 1.95134 1.96776 1.98636 Alpha virt. eigenvalues -- 1.99890 2.02892 2.04181 2.06433 2.07789 Alpha virt. eigenvalues -- 2.10635 2.12358 2.14340 2.17301 2.21612 Alpha virt. eigenvalues -- 2.24562 2.28912 2.29002 2.31863 2.32661 Alpha virt. eigenvalues -- 2.40469 2.42235 2.44108 2.44294 2.46632 Alpha virt. eigenvalues -- 2.48379 2.51341 2.52852 2.54462 2.57561 Alpha virt. eigenvalues -- 2.58816 2.60836 2.61635 2.64543 2.66645 Alpha virt. eigenvalues -- 2.68624 2.69812 2.70910 2.72387 2.73098 Alpha virt. eigenvalues -- 2.74056 2.74646 2.76355 2.78708 2.79524 Alpha virt. eigenvalues -- 2.81488 2.82393 2.83458 2.85234 2.85902 Alpha virt. eigenvalues -- 2.87914 2.89822 2.90712 2.92128 2.96101 Alpha virt. eigenvalues -- 2.96477 2.97493 2.98390 2.99933 3.00511 Alpha virt. eigenvalues -- 3.01595 3.01992 3.04063 3.04682 3.06377 Alpha virt. eigenvalues -- 3.07586 3.08427 3.08721 3.10795 3.12526 Alpha virt. eigenvalues -- 3.13792 3.14434 3.16557 3.18567 3.20193 Alpha virt. eigenvalues -- 3.21070 3.21363 3.22977 3.24203 3.26153 Alpha virt. eigenvalues -- 3.27857 3.28733 3.30357 3.30856 3.32119 Alpha virt. eigenvalues -- 3.33142 3.33843 3.34456 3.34925 3.37197 Alpha virt. eigenvalues -- 3.38208 3.39499 3.40654 3.41242 3.42485 Alpha virt. eigenvalues -- 3.43529 3.44660 3.45186 3.46267 3.48595 Alpha virt. eigenvalues -- 3.50000 3.51407 3.52005 3.52982 3.55643 Alpha virt. eigenvalues -- 3.56560 3.57641 3.59256 3.59684 3.62124 Alpha virt. eigenvalues -- 3.62877 3.65609 3.66964 3.68320 3.70430 Alpha virt. eigenvalues -- 3.70918 3.72134 3.72378 3.72917 3.76861 Alpha virt. eigenvalues -- 3.78040 3.80914 3.82191 3.82448 3.85065 Alpha virt. eigenvalues -- 3.87071 3.87758 3.88519 3.89284 3.91027 Alpha virt. eigenvalues -- 3.92170 3.93932 3.94120 3.96840 3.98012 Alpha virt. eigenvalues -- 3.99396 4.00576 4.01284 4.02827 4.03615 Alpha virt. eigenvalues -- 4.04794 4.04999 4.05838 4.08030 4.08458 Alpha virt. eigenvalues -- 4.08992 4.09859 4.10800 4.11489 4.12659 Alpha virt. eigenvalues -- 4.13463 4.14162 4.15362 4.15404 4.16864 Alpha virt. eigenvalues -- 4.17812 4.18524 4.20738 4.21253 4.22280 Alpha virt. eigenvalues -- 4.23679 4.24122 4.28040 4.29696 4.31038 Alpha virt. eigenvalues -- 4.31822 4.36145 4.39375 4.40136 4.41387 Alpha virt. eigenvalues -- 4.42443 4.44883 4.47061 4.47798 4.51877 Alpha virt. eigenvalues -- 4.52994 4.54399 4.56322 4.58479 4.61053 Alpha virt. eigenvalues -- 4.62947 4.63889 4.64537 4.65268 4.66850 Alpha virt. eigenvalues -- 4.70946 4.71218 4.71958 4.73640 4.74260 Alpha virt. eigenvalues -- 4.75546 4.77312 4.77484 4.80541 4.82229 Alpha virt. eigenvalues -- 4.85622 4.89468 4.97905 5.03590 5.06125 Alpha virt. eigenvalues -- 5.07082 5.08954 5.09135 5.11286 5.13585 Alpha virt. eigenvalues -- 5.15614 5.17939 5.20356 5.21316 5.22465 Alpha virt. eigenvalues -- 5.24014 5.26691 5.27498 5.28779 5.31835 Alpha virt. eigenvalues -- 5.32606 5.33300 5.33557 5.35750 5.37152 Alpha virt. eigenvalues -- 5.37605 5.38450 5.39530 5.41747 5.44673 Alpha virt. eigenvalues -- 5.46705 5.48452 5.52260 5.54025 5.55691 Alpha virt. eigenvalues -- 5.58811 5.61450 5.62015 5.62939 5.63900 Alpha virt. eigenvalues -- 5.66096 5.66733 5.67407 5.71393 5.74629 Alpha virt. eigenvalues -- 5.78996 5.91368 6.04491 6.10736 6.40466 Alpha virt. eigenvalues -- 6.45763 6.48234 6.54498 6.57072 6.61616 Alpha virt. eigenvalues -- 6.68025 6.72567 6.73750 6.77157 6.89292 Alpha virt. eigenvalues -- 6.94067 7.07260 7.37445 7.38508 7.39640 Alpha virt. eigenvalues -- 7.47871 7.71006 22.74855 22.81938 23.54905 Alpha virt. eigenvalues -- 23.59177 23.75915 23.77934 43.78234 44.30964 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.254813 0.263300 0.296809 -0.025301 -0.020681 -0.042358 2 C 0.263300 4.749260 -0.027474 0.003045 -0.002182 0.008167 3 C 0.296809 -0.027474 4.806582 0.405822 0.383844 0.426220 4 H -0.025301 0.003045 0.405822 0.512320 -0.009715 -0.018489 5 H -0.020681 -0.002182 0.383844 -0.009715 0.495023 -0.011315 6 H -0.042358 0.008167 0.426220 -0.018489 -0.011315 0.520527 7 C 0.278611 -0.028526 -0.037405 -0.004273 -0.006578 0.004698 8 H -0.033355 -0.006169 0.004293 0.000056 -0.000149 -0.000190 9 H -0.027928 0.004492 -0.003561 0.000525 -0.001835 0.000234 10 H -0.027754 -0.000472 -0.008452 0.000349 0.001190 -0.000087 11 C -0.019922 0.305910 -0.008895 -0.001292 0.001753 -0.002990 12 H -0.003993 -0.025767 -0.006416 0.000115 0.000073 0.000362 13 H 0.011570 -0.032572 0.000475 0.000060 -0.000047 -0.000007 14 H -0.003568 -0.033280 0.001222 0.000067 -0.000076 0.000099 15 C -0.052722 0.324627 -0.006868 0.000349 -0.001141 -0.006665 16 H -0.004009 -0.038793 -0.001857 -0.000045 0.000595 -0.000003 17 H 0.014374 -0.030642 0.000287 0.000015 0.000027 0.000132 18 H -0.014007 -0.015093 -0.001772 0.000156 0.000274 -0.001289 19 O 0.000023 0.022383 -0.018100 0.000561 0.008698 0.000507 20 H -0.000600 -0.004198 0.001143 -0.000058 -0.000932 -0.000030 21 H -0.005117 -0.008446 0.002903 -0.000101 -0.000600 -0.000051 22 O -0.081246 0.257157 0.000231 -0.000103 0.000037 0.000051 23 H 0.008245 -0.024327 -0.000503 0.000023 0.000005 -0.000023 7 8 9 10 11 12 1 C 0.278611 -0.033355 -0.027928 -0.027754 -0.019922 -0.003993 2 C -0.028526 -0.006169 0.004492 -0.000472 0.305910 -0.025767 3 C -0.037405 0.004293 -0.003561 -0.008452 -0.008895 -0.006416 4 H -0.004273 0.000056 0.000525 0.000349 -0.001292 0.000115 5 H -0.006578 -0.000149 -0.001835 0.001190 0.001753 0.000073 6 H 0.004698 -0.000190 0.000234 -0.000087 -0.002990 0.000362 7 C 4.818838 0.422349 0.393662 0.393738 -0.001702 0.002630 8 H 0.422349 0.507089 -0.014974 -0.017519 -0.001153 0.000124 9 H 0.393662 -0.014974 0.503218 -0.007261 0.000812 -0.000043 10 H 0.393738 -0.017519 -0.007261 0.512809 -0.001234 0.000134 11 C -0.001702 -0.001153 0.000812 -0.001234 4.896798 0.404653 12 H 0.002630 0.000124 -0.000043 0.000134 0.404653 0.532577 13 H -0.000452 -0.000148 -0.000017 0.000081 0.394465 -0.016173 14 H -0.004374 0.001222 0.000136 -0.000873 0.412820 -0.010565 15 C 0.004185 0.000934 -0.000049 -0.000068 -0.028567 -0.005551 16 H 0.000381 0.000050 -0.000023 -0.000096 0.006186 -0.000162 17 H -0.000586 -0.000041 0.000014 0.000014 -0.009723 0.000561 18 H -0.000541 -0.000140 -0.000012 -0.000054 -0.006997 -0.000957 19 O 0.005881 -0.002135 0.004254 0.002034 0.001604 -0.000031 20 H 0.001130 -0.000038 0.000452 -0.000006 -0.000089 0.000001 21 H 0.001105 0.000016 -0.000323 -0.000041 0.000075 -0.000043 22 O -0.013595 0.018196 -0.000105 0.001037 -0.032704 0.004680 23 H 0.000814 -0.001227 0.000035 -0.000010 -0.006118 0.000338 13 14 15 16 17 18 1 C 0.011570 -0.003568 -0.052722 -0.004009 0.014374 -0.014007 2 C -0.032572 -0.033280 0.324627 -0.038793 -0.030642 -0.015093 3 C 0.000475 0.001222 -0.006868 -0.001857 0.000287 -0.001772 4 H 0.000060 0.000067 0.000349 -0.000045 0.000015 0.000156 5 H -0.000047 -0.000076 -0.001141 0.000595 0.000027 0.000274 6 H -0.000007 0.000099 -0.006665 -0.000003 0.000132 -0.001289 7 C -0.000452 -0.004374 0.004185 0.000381 -0.000586 -0.000541 8 H -0.000148 0.001222 0.000934 0.000050 -0.000041 -0.000140 9 H -0.000017 0.000136 -0.000049 -0.000023 0.000014 -0.000012 10 H 0.000081 -0.000873 -0.000068 -0.000096 0.000014 -0.000054 11 C 0.394465 0.412820 -0.028567 0.006186 -0.009723 -0.006997 12 H -0.016173 -0.010565 -0.005551 -0.000162 0.000561 -0.000957 13 H 0.546625 -0.018103 -0.011766 0.000063 0.002941 0.000619 14 H -0.018103 0.506704 0.006711 -0.000270 0.000008 -0.000270 15 C -0.011766 0.006711 4.887691 0.409504 0.397834 0.397141 16 H 0.000063 -0.000270 0.409504 0.531590 -0.017706 -0.015674 17 H 0.002941 0.000008 0.397834 -0.017706 0.557388 -0.018615 18 H 0.000619 -0.000270 0.397141 -0.015674 -0.018615 0.578721 19 O -0.000026 -0.000068 -0.028299 0.020465 0.000602 0.000429 20 H 0.000002 0.000001 0.002287 -0.001013 -0.000029 -0.000028 21 H -0.000006 -0.000000 0.003667 -0.001861 -0.000223 0.000071 22 O -0.002024 0.002806 -0.022508 -0.000369 -0.003019 0.005699 23 H 0.003295 -0.000491 -0.004978 -0.000649 0.003035 0.000336 19 20 21 22 23 1 C 0.000023 -0.000600 -0.005117 -0.081246 0.008245 2 C 0.022383 -0.004198 -0.008446 0.257157 -0.024327 3 C -0.018100 0.001143 0.002903 0.000231 -0.000503 4 H 0.000561 -0.000058 -0.000101 -0.000103 0.000023 5 H 0.008698 -0.000932 -0.000600 0.000037 0.000005 6 H 0.000507 -0.000030 -0.000051 0.000051 -0.000023 7 C 0.005881 0.001130 0.001105 -0.013595 0.000814 8 H -0.002135 -0.000038 0.000016 0.018196 -0.001227 9 H 0.004254 0.000452 -0.000323 -0.000105 0.000035 10 H 0.002034 -0.000006 -0.000041 0.001037 -0.000010 11 C 0.001604 -0.000089 0.000075 -0.032704 -0.006118 12 H -0.000031 0.000001 -0.000043 0.004680 0.000338 13 H -0.000026 0.000002 -0.000006 -0.002024 0.003295 14 H -0.000068 0.000001 -0.000000 0.002806 -0.000491 15 C -0.028299 0.002287 0.003667 -0.022508 -0.004978 16 H 0.020465 -0.001013 -0.001861 -0.000369 -0.000649 17 H 0.000602 -0.000029 -0.000223 -0.003019 0.003035 18 H 0.000429 -0.000028 0.000071 0.005699 0.000336 19 O 7.786306 0.306660 0.299072 -0.011098 0.000347 20 H 0.306660 0.482474 -0.010386 0.000377 0.000009 21 H 0.299072 -0.010386 0.466718 0.017259 -0.000756 22 O -0.011098 0.000377 0.017259 7.916201 0.326758 23 H 0.000347 0.000009 -0.000756 0.326758 0.478130 Mulliken charges: 1 1 C 0.234815 2 C 0.339601 3 C -0.208530 4 H 0.135913 5 H 0.163733 6 H 0.122501 7 C -0.229989 8 H 0.122906 9 H 0.148295 10 H 0.152540 11 C -0.303693 12 H 0.123456 13 H 0.121145 14 H 0.140144 15 C -0.265750 16 H 0.113698 17 H 0.103352 18 H 0.092004 19 O -0.400070 20 H 0.222872 21 H 0.237067 22 O -0.383719 23 H 0.217710 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234815 2 C 0.339601 3 C 0.213616 7 C 0.193752 11 C 0.081051 15 C 0.043304 19 O 0.059868 22 O -0.166009 Electronic spatial extent (au): = 1067.5469 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2595 Y= 1.8362 Z= -0.6569 Tot= 1.9673 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7620 YY= -35.6529 ZZ= -43.9735 XY= -5.3843 XZ= 2.4804 YZ= 2.4373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3674 YY= 2.4766 ZZ= -5.8440 XY= -5.3843 XZ= 2.4804 YZ= 2.4373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.0124 YYY= 8.5767 ZZZ= 12.6830 XYY= 5.3955 XXY= 6.8730 XXZ= -8.1215 XZZ= 2.1176 YZZ= 5.5896 YYZ= -5.2615 XYZ= -0.0631 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.7957 YYYY= -401.6073 ZZZZ= -325.3220 XXXY= 1.8302 XXXZ= 25.1078 YYYX= 12.6326 YYYZ= 22.5588 ZZZX= 0.6648 ZZZY= 11.7473 XXYY= -151.4003 XXZZ= -132.5264 YYZZ= -113.3237 XXYZ= 11.5908 YYXZ= -3.8542 ZZXY= 4.8647 N-N= 4.402684908962D+02 E-N=-1.773761597713D+03 KE= 3.860701822434D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.802 -8.496 120.319 -0.798 2.443 112.821 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15693 LenP2D= 32367. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207032 -0.000028840 0.000000404 2 6 -0.000002589 -0.000002145 0.000016708 3 6 -0.000160856 -0.000034149 0.000098403 4 1 -0.000400524 -0.000037020 -0.000013159 5 1 0.000028246 -0.000287418 0.000210420 6 1 0.000079123 0.000158941 -0.000125727 7 6 -0.000278720 0.000287517 -0.000009234 8 1 -0.000580632 -0.000006430 0.000160564 9 1 0.000528223 0.000516321 0.000200745 10 1 0.000236842 -0.000673457 -0.000174355 11 6 -0.000048927 -0.000028252 -0.000038918 12 1 -0.000028386 0.000016153 -0.000066140 13 1 -0.000016719 -0.000001481 -0.000027520 14 1 -0.000082250 -0.000035897 -0.000055961 15 6 0.000016754 0.000013391 0.000045031 16 1 0.000027039 -0.000019790 0.000075115 17 1 0.000038895 0.000016162 0.000065214 18 1 0.000020358 0.000045649 0.000030534 19 8 0.000177384 0.000093063 -0.000123107 20 1 0.000389509 0.000109876 -0.000304547 21 1 0.000334082 -0.000015680 -0.000029499 22 8 -0.000052017 -0.000058429 0.000039447 23 1 -0.000017802 -0.000028085 0.000025581 ------------------------------------------------------------------- Cartesian Forces: Max 0.000673457 RMS 0.000191942 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt 99 Step number 1 out of a maximum of 40 Point Number: 29 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 2.89470 # OF POINTS ALONG THE PATH = 99 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.103818 0.701041 -0.028025 2 6 0 0.464951 -0.653175 -0.161435 3 6 0 -0.173079 1.352514 1.280806 4 1 0 0.037364 2.417339 1.213069 5 1 0 -1.221028 1.252777 1.591212 6 1 0 0.431716 0.873347 2.042595 7 6 0 -0.400878 1.498752 -1.221017 8 1 0 -0.291281 0.948015 -2.145890 9 1 0 -1.414176 1.896497 -1.130797 10 1 0 0.247761 2.381234 -1.205847 11 6 0 1.995573 -0.287348 -0.274448 12 1 0 2.371311 0.191576 0.625287 13 1 0 2.506282 -1.241941 -0.399058 14 1 0 2.190240 0.336930 -1.141921 15 6 0 0.243150 -1.606049 1.013041 16 1 0 -0.818628 -1.779168 1.158731 17 1 0 0.731980 -2.550164 0.777892 18 1 0 0.677237 -1.232123 1.936095 19 8 0 -2.434355 -0.408747 -0.019658 20 1 0 -3.222539 0.118755 -0.187941 21 1 0 -2.318710 -0.960823 -0.801996 22 8 0 0.006906 -1.218263 -1.374532 23 1 0 0.494022 -2.030976 -1.546163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.474856 0.000000 3 C 1.463643 2.551456 0.000000 4 H 2.122716 3.391187 1.087533 0.000000 5 H 2.043159 3.089814 1.097495 1.755776 0.000000 6 H 2.145683 2.681255 1.084298 1.796536 1.754787 7 C 1.465543 2.550130 2.516425 2.638301 2.939690 8 H 2.140441 2.659653 3.452511 3.680968 3.863061 9 H 2.088602 3.312342 2.766237 2.805700 2.803749 10 H 2.081807 3.216459 2.723750 2.428317 3.354742 11 C 2.333469 1.577785 3.132253 3.655491 4.024822 12 H 2.610102 2.228619 2.872525 3.278234 3.868340 13 H 3.274976 2.137789 4.090491 4.699451 4.906896 14 H 2.576052 2.217720 3.533595 3.809062 4.466043 15 C 2.554775 1.528581 2.999673 4.033611 3.263585 16 H 2.840912 2.158303 3.199854 4.283264 3.088957 17 H 3.452303 2.133590 4.037691 5.034676 4.351792 18 H 2.864426 2.186294 2.798712 3.775020 3.145962 19 O 2.581298 2.913043 3.147477 3.951680 2.612992 20 H 3.176641 3.767514 3.602580 4.227681 2.908167 21 H 2.875164 2.872931 3.780651 4.585145 3.439822 22 O 2.347141 1.414473 3.700285 4.462534 4.050864 23 H 3.182150 1.953625 4.459235 5.254466 4.854642 6 7 8 9 10 6 H 0.000000 7 C 3.425713 0.000000 8 H 4.251083 1.081995 0.000000 9 H 3.811112 1.092298 1.786317 0.000000 10 H 3.586076 1.095325 1.796765 1.732812 0.000000 11 C 3.026805 3.135143 3.202829 4.138708 3.323204 12 H 2.497119 3.578069 3.916760 4.507826 3.557685 13 H 3.839263 4.079043 3.959001 5.074961 4.345023 14 H 3.677131 2.840771 2.745783 3.927365 2.820726 15 C 2.691272 3.878863 4.097280 4.428386 4.563104 16 H 3.062746 4.072159 4.316959 4.371170 4.902791 17 H 3.661975 4.655398 4.672560 5.293570 5.337451 18 H 2.122410 4.311307 4.727962 4.854698 4.807556 19 O 3.756463 3.035926 3.309748 2.754912 4.047812 20 H 4.347215 3.306571 3.621258 2.705461 4.265903 21 H 4.361275 3.146930 3.091954 3.015057 4.233109 22 O 4.028903 2.751732 2.318765 3.432290 3.611489 23 H 4.617160 3.655892 3.138592 4.386205 4.432162 11 12 13 14 15 11 C 0.000000 12 H 1.086309 0.000000 13 H 1.089771 1.767051 0.000000 14 H 1.086337 1.782396 1.773291 0.000000 15 C 2.543146 2.812628 2.692279 3.494308 0.000000 16 H 3.492743 3.787361 3.710841 4.338681 1.085618 17 H 2.797217 3.198098 2.498960 3.761318 1.088854 18 H 2.741735 2.571968 2.966217 3.771642 1.086408 19 O 4.438909 4.885771 5.024743 4.816885 3.109507 20 H 5.234606 5.653123 5.891982 5.500532 4.053185 21 H 4.398286 5.036016 4.849942 4.704290 3.205277 22 O 2.455929 3.402548 2.683093 2.690666 2.430370 23 H 2.629098 3.630309 2.446961 2.940671 2.606344 16 17 18 19 20 16 H 0.000000 17 H 1.773093 0.000000 18 H 1.772333 1.755467 0.000000 19 O 2.424300 3.904796 3.766288 0.000000 20 H 3.345807 4.867667 4.641621 0.963230 0.000000 21 H 2.600843 3.785335 4.067732 0.964476 1.536053 22 O 2.722782 2.632987 3.377838 2.907018 3.691197 23 H 3.017102 2.393202 3.577410 3.679298 4.503214 21 22 23 21 H 0.000000 22 O 2.408851 0.000000 23 H 3.100077 0.962934 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0104206 1.6917062 1.4916563 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.5686640009 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 440.5332550162 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15694 LenP2D= 32378. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.32D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001254 -0.000479 0.000098 Rot= 1.000000 0.000025 0.000112 -0.000130 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6867507. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1500. Iteration 1 A*A^-1 deviation from orthogonality is 3.25D-15 for 1500 681. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1500. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1152 100. Error on total polarization charges = 0.00883 SCF Done: E(RB3LYP) = -388.118702770 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19818019D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15694 LenP2D= 32378. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.56D-01 1.81D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.56D-02 1.73D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.82D-04 2.88D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.41D-07 9.10D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.15D-09 2.85D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.31D-12 1.44D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.64D-15 4.13D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16775 -19.15667 -10.32414 -10.29099 -10.21475 Alpha occ. eigenvalues -- -10.21080 -10.20923 -10.18936 -1.07625 -1.04037 Alpha occ. eigenvalues -- -0.89548 -0.80382 -0.75881 -0.72774 -0.68323 Alpha occ. eigenvalues -- -0.58477 -0.56261 -0.53587 -0.52776 -0.50669 Alpha occ. eigenvalues -- -0.47950 -0.46083 -0.45393 -0.44164 -0.43360 Alpha occ. eigenvalues -- -0.42824 -0.42285 -0.41669 -0.39956 -0.39581 Alpha occ. eigenvalues -- -0.37116 -0.34632 -0.32334 Alpha virt. eigenvalues -- -0.14212 -0.00041 0.02988 0.04485 0.05682 Alpha virt. eigenvalues -- 0.06477 0.07276 0.08140 0.08377 0.09907 Alpha virt. eigenvalues -- 0.10602 0.11160 0.11611 0.12371 0.12880 Alpha virt. eigenvalues -- 0.13700 0.14169 0.14410 0.15116 0.17027 Alpha virt. eigenvalues -- 0.18047 0.19421 0.20218 0.21526 0.22240 Alpha virt. eigenvalues -- 0.24266 0.24529 0.26879 0.28178 0.29388 Alpha virt. eigenvalues -- 0.30331 0.31501 0.32548 0.33315 0.35031 Alpha virt. eigenvalues -- 0.35541 0.37594 0.38374 0.38560 0.39654 Alpha virt. eigenvalues -- 0.40097 0.40737 0.41348 0.41961 0.42189 Alpha virt. eigenvalues -- 0.43532 0.43805 0.44466 0.44722 0.45528 Alpha virt. eigenvalues -- 0.46124 0.46693 0.47671 0.48878 0.49105 Alpha virt. eigenvalues -- 0.49793 0.50462 0.52710 0.53240 0.53735 Alpha virt. eigenvalues -- 0.55616 0.56110 0.58744 0.61376 0.61527 Alpha virt. eigenvalues -- 0.64212 0.66322 0.68560 0.68926 0.70233 Alpha virt. eigenvalues -- 0.71733 0.73792 0.75478 0.77075 0.78894 Alpha virt. eigenvalues -- 0.79486 0.80627 0.81668 0.85179 0.85708 Alpha virt. eigenvalues -- 0.86942 0.88003 0.89608 0.90136 0.90810 Alpha virt. eigenvalues -- 0.92462 0.93734 0.95737 0.95980 0.96538 Alpha virt. eigenvalues -- 0.97790 0.99265 1.00955 1.01590 1.01931 Alpha virt. eigenvalues -- 1.04274 1.06341 1.07277 1.07858 1.08538 Alpha virt. eigenvalues -- 1.11196 1.12011 1.13333 1.14011 1.15532 Alpha virt. eigenvalues -- 1.16147 1.17929 1.18918 1.19573 1.22182 Alpha virt. eigenvalues -- 1.22809 1.23732 1.25888 1.26372 1.27265 Alpha virt. eigenvalues -- 1.28885 1.31500 1.32331 1.32940 1.34061 Alpha virt. eigenvalues -- 1.35947 1.36425 1.38820 1.38935 1.40630 Alpha virt. eigenvalues -- 1.42393 1.43163 1.44012 1.45042 1.46829 Alpha virt. eigenvalues -- 1.47205 1.47532 1.49473 1.50839 1.50954 Alpha virt. eigenvalues -- 1.51842 1.53790 1.53810 1.55235 1.55847 Alpha virt. eigenvalues -- 1.56674 1.58430 1.60560 1.62837 1.63781 Alpha virt. eigenvalues -- 1.66901 1.68147 1.70238 1.75668 1.77311 Alpha virt. eigenvalues -- 1.78920 1.82786 1.84498 1.86174 1.88942 Alpha virt. eigenvalues -- 1.90632 1.92679 1.95019 1.96888 1.98598 Alpha virt. eigenvalues -- 2.00096 2.03019 2.04265 2.06522 2.07804 Alpha virt. eigenvalues -- 2.10682 2.12490 2.14150 2.17488 2.21703 Alpha virt. eigenvalues -- 2.24357 2.28640 2.29024 2.31922 2.32765 Alpha virt. eigenvalues -- 2.40575 2.42288 2.44278 2.44353 2.46625 Alpha virt. eigenvalues -- 2.48478 2.51344 2.52907 2.54344 2.57751 Alpha virt. eigenvalues -- 2.58684 2.60788 2.61848 2.64686 2.66667 Alpha virt. eigenvalues -- 2.68693 2.69772 2.71084 2.72464 2.73398 Alpha virt. eigenvalues -- 2.73966 2.74676 2.76337 2.78795 2.79399 Alpha virt. eigenvalues -- 2.81615 2.82415 2.83377 2.85223 2.85850 Alpha virt. eigenvalues -- 2.87704 2.89912 2.90623 2.92101 2.96199 Alpha virt. eigenvalues -- 2.96661 2.97493 2.98387 2.99977 3.00562 Alpha virt. eigenvalues -- 3.01606 3.01852 3.04039 3.04682 3.06447 Alpha virt. eigenvalues -- 3.07617 3.08404 3.08736 3.10962 3.12533 Alpha virt. eigenvalues -- 3.13890 3.14506 3.16495 3.18571 3.20285 Alpha virt. eigenvalues -- 3.21201 3.21464 3.23067 3.24418 3.26162 Alpha virt. eigenvalues -- 3.27958 3.28631 3.30441 3.30879 3.32285 Alpha virt. eigenvalues -- 3.33047 3.33954 3.34538 3.34949 3.37035 Alpha virt. eigenvalues -- 3.38146 3.39533 3.40706 3.41261 3.42547 Alpha virt. eigenvalues -- 3.43501 3.44797 3.45313 3.46548 3.48527 Alpha virt. eigenvalues -- 3.50057 3.51324 3.51943 3.53261 3.55574 Alpha virt. eigenvalues -- 3.56586 3.57644 3.59222 3.59762 3.62266 Alpha virt. eigenvalues -- 3.62882 3.65590 3.67089 3.68282 3.70521 Alpha virt. eigenvalues -- 3.71006 3.72132 3.72408 3.72960 3.76999 Alpha virt. eigenvalues -- 3.78079 3.81097 3.82088 3.82593 3.84827 Alpha virt. eigenvalues -- 3.87159 3.87812 3.88408 3.89417 3.91043 Alpha virt. eigenvalues -- 3.92407 3.93892 3.94236 3.96863 3.97952 Alpha virt. eigenvalues -- 3.99520 4.00608 4.01245 4.02831 4.03635 Alpha virt. eigenvalues -- 4.04831 4.05021 4.05871 4.08040 4.08592 Alpha virt. eigenvalues -- 4.09046 4.09865 4.10895 4.11578 4.12689 Alpha virt. eigenvalues -- 4.13562 4.13966 4.15365 4.15534 4.16890 Alpha virt. eigenvalues -- 4.17725 4.18578 4.20801 4.21269 4.22394 Alpha virt. eigenvalues -- 4.23642 4.24102 4.28110 4.29764 4.31242 Alpha virt. eigenvalues -- 4.31922 4.36228 4.39447 4.40106 4.41434 Alpha virt. eigenvalues -- 4.42537 4.44941 4.47070 4.47756 4.51983 Alpha virt. eigenvalues -- 4.52802 4.54540 4.56317 4.58581 4.60978 Alpha virt. eigenvalues -- 4.63065 4.64017 4.64637 4.65310 4.66848 Alpha virt. eigenvalues -- 4.70791 4.71176 4.72181 4.73441 4.74248 Alpha virt. eigenvalues -- 4.75658 4.77318 4.77568 4.80667 4.82084 Alpha virt. eigenvalues -- 4.85583 4.89506 4.97992 5.03698 5.06224 Alpha virt. eigenvalues -- 5.07140 5.09010 5.09059 5.10872 5.13563 Alpha virt. eigenvalues -- 5.15639 5.17926 5.20054 5.21310 5.22429 Alpha virt. eigenvalues -- 5.24076 5.26689 5.27640 5.28766 5.31597 Alpha virt. eigenvalues -- 5.32634 5.33386 5.33600 5.35791 5.37169 Alpha virt. eigenvalues -- 5.37717 5.38637 5.39791 5.41764 5.44593 Alpha virt. eigenvalues -- 5.46946 5.48276 5.52325 5.54066 5.55640 Alpha virt. eigenvalues -- 5.58806 5.61341 5.61966 5.62969 5.63857 Alpha virt. eigenvalues -- 5.66019 5.66627 5.67565 5.71474 5.74657 Alpha virt. eigenvalues -- 5.78943 5.91289 6.04337 6.10692 6.40504 Alpha virt. eigenvalues -- 6.45687 6.48277 6.54650 6.57085 6.61658 Alpha virt. eigenvalues -- 6.68135 6.72553 6.73744 6.77227 6.89410 Alpha virt. eigenvalues -- 6.94126 7.07238 7.37437 7.38489 7.39627 Alpha virt. eigenvalues -- 7.47965 7.71068 22.75018 22.81721 23.54870 Alpha virt. eigenvalues -- 23.59253 23.75898 23.78096 43.78520 44.31088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.252691 0.265075 0.295728 -0.025380 -0.020806 -0.042509 2 C 0.265075 4.748702 -0.027266 0.003088 -0.002415 0.008390 3 C 0.295728 -0.027266 4.807485 0.405657 0.384500 0.426101 4 H -0.025380 0.003088 0.405657 0.512379 -0.009724 -0.018458 5 H -0.020806 -0.002415 0.384500 -0.009724 0.494950 -0.011309 6 H -0.042509 0.008390 0.426101 -0.018458 -0.011309 0.520322 7 C 0.278439 -0.028985 -0.037117 -0.003978 -0.006648 0.004644 8 H -0.033770 -0.006134 0.004280 0.000058 -0.000158 -0.000187 9 H -0.027902 0.004730 -0.003724 0.000494 -0.001738 0.000243 10 H -0.027181 -0.000952 -0.008180 0.000212 0.001175 -0.000101 11 C -0.020050 0.305886 -0.008731 -0.001256 0.001738 -0.003014 12 H -0.004072 -0.025739 -0.006421 0.000117 0.000073 0.000373 13 H 0.011486 -0.032443 0.000470 0.000058 -0.000046 -0.000006 14 H -0.003480 -0.033736 0.001201 0.000062 -0.000076 0.000103 15 C -0.052312 0.324121 -0.006639 0.000344 -0.001158 -0.006734 16 H -0.004092 -0.038553 -0.001945 -0.000047 0.000603 0.000012 17 H 0.014312 -0.030653 0.000276 0.000015 0.000029 0.000130 18 H -0.014102 -0.014980 -0.001682 0.000161 0.000255 -0.001280 19 O 0.000721 0.022082 -0.018002 0.000568 0.008480 0.000537 20 H -0.000655 -0.004261 0.001170 -0.000059 -0.000919 -0.000032 21 H -0.005296 -0.008662 0.002949 -0.000103 -0.000581 -0.000054 22 O -0.080946 0.256772 0.000273 -0.000103 0.000037 0.000050 23 H 0.008024 -0.024014 -0.000512 0.000024 0.000005 -0.000023 7 8 9 10 11 12 1 C 0.278439 -0.033770 -0.027902 -0.027181 -0.020050 -0.004072 2 C -0.028985 -0.006134 0.004730 -0.000952 0.305886 -0.025739 3 C -0.037117 0.004280 -0.003724 -0.008180 -0.008731 -0.006421 4 H -0.003978 0.000058 0.000494 0.000212 -0.001256 0.000117 5 H -0.006648 -0.000158 -0.001738 0.001175 0.001738 0.000073 6 H 0.004644 -0.000187 0.000243 -0.000101 -0.003014 0.000373 7 C 4.819250 0.422852 0.394885 0.392086 -0.001722 0.002687 8 H 0.422852 0.506667 -0.015161 -0.017367 -0.001035 0.000112 9 H 0.394885 -0.015161 0.503204 -0.007326 0.000772 -0.000043 10 H 0.392086 -0.017367 -0.007326 0.513318 -0.001202 0.000131 11 C -0.001722 -0.001035 0.000772 -0.001202 4.896617 0.404605 12 H 0.002687 0.000112 -0.000043 0.000131 0.404605 0.533217 13 H -0.000455 -0.000154 -0.000015 0.000082 0.394549 -0.016204 14 H -0.004244 0.001205 0.000136 -0.000920 0.413108 -0.010646 15 C 0.004156 0.000937 -0.000084 -0.000059 -0.028834 -0.005563 16 H 0.000380 0.000052 -0.000014 -0.000097 0.006197 -0.000162 17 H -0.000582 -0.000042 0.000015 0.000014 -0.009762 0.000556 18 H -0.000559 -0.000140 -0.000011 -0.000053 -0.007022 -0.000940 19 O 0.006701 -0.002173 0.003470 0.002096 0.001667 -0.000030 20 H 0.001222 -0.000042 0.000411 -0.000006 -0.000092 0.000001 21 H 0.001136 0.000033 -0.000340 -0.000043 0.000075 -0.000045 22 O -0.013926 0.018333 -0.000085 0.001023 -0.032839 0.004676 23 H 0.000922 -0.001251 0.000033 -0.000011 -0.006063 0.000336 13 14 15 16 17 18 1 C 0.011486 -0.003480 -0.052312 -0.004092 0.014312 -0.014102 2 C -0.032443 -0.033736 0.324121 -0.038553 -0.030653 -0.014980 3 C 0.000470 0.001201 -0.006639 -0.001945 0.000276 -0.001682 4 H 0.000058 0.000062 0.000344 -0.000047 0.000015 0.000161 5 H -0.000046 -0.000076 -0.001158 0.000603 0.000029 0.000255 6 H -0.000006 0.000103 -0.006734 0.000012 0.000130 -0.001280 7 C -0.000455 -0.004244 0.004156 0.000380 -0.000582 -0.000559 8 H -0.000154 0.001205 0.000937 0.000052 -0.000042 -0.000140 9 H -0.000015 0.000136 -0.000084 -0.000014 0.000015 -0.000011 10 H 0.000082 -0.000920 -0.000059 -0.000097 0.000014 -0.000053 11 C 0.394549 0.413108 -0.028834 0.006197 -0.009762 -0.007022 12 H -0.016204 -0.010646 -0.005563 -0.000162 0.000556 -0.000940 13 H 0.546984 -0.018176 -0.011750 0.000067 0.002955 0.000615 14 H -0.018176 0.507365 0.006746 -0.000272 0.000008 -0.000274 15 C -0.011750 0.006746 4.888302 0.409713 0.397950 0.397099 16 H 0.000067 -0.000272 0.409713 0.531552 -0.017707 -0.015706 17 H 0.002955 0.000008 0.397950 -0.017707 0.557250 -0.018580 18 H 0.000615 -0.000274 0.397099 -0.015706 -0.018580 0.578691 19 O -0.000028 -0.000071 -0.028313 0.020170 0.000602 0.000431 20 H 0.000002 0.000001 0.002292 -0.000998 -0.000029 -0.000028 21 H -0.000006 0.000000 0.003699 -0.001833 -0.000223 0.000073 22 O -0.002024 0.002824 -0.022605 -0.000364 -0.002982 0.005703 23 H 0.003290 -0.000501 -0.005030 -0.000642 0.003031 0.000335 19 20 21 22 23 1 C 0.000721 -0.000655 -0.005296 -0.080946 0.008024 2 C 0.022082 -0.004261 -0.008662 0.256772 -0.024014 3 C -0.018002 0.001170 0.002949 0.000273 -0.000512 4 H 0.000568 -0.000059 -0.000103 -0.000103 0.000024 5 H 0.008480 -0.000919 -0.000581 0.000037 0.000005 6 H 0.000537 -0.000032 -0.000054 0.000050 -0.000023 7 C 0.006701 0.001222 0.001136 -0.013926 0.000922 8 H -0.002173 -0.000042 0.000033 0.018333 -0.001251 9 H 0.003470 0.000411 -0.000340 -0.000085 0.000033 10 H 0.002096 -0.000006 -0.000043 0.001023 -0.000011 11 C 0.001667 -0.000092 0.000075 -0.032839 -0.006063 12 H -0.000030 0.000001 -0.000045 0.004676 0.000336 13 H -0.000028 0.000002 -0.000006 -0.002024 0.003290 14 H -0.000071 0.000001 0.000000 0.002824 -0.000501 15 C -0.028313 0.002292 0.003699 -0.022605 -0.005030 16 H 0.020170 -0.000998 -0.001833 -0.000364 -0.000642 17 H 0.000602 -0.000029 -0.000223 -0.002982 0.003031 18 H 0.000431 -0.000028 0.000073 0.005703 0.000335 19 O 7.785489 0.306657 0.298903 -0.011576 0.000362 20 H 0.306657 0.481776 -0.010340 0.000389 0.000009 21 H 0.298903 -0.010340 0.466298 0.017778 -0.000780 22 O -0.011576 0.000389 0.017778 7.916995 0.326701 23 H 0.000362 0.000009 -0.000780 0.326701 0.478323 Mulliken charges: 1 1 C 0.236079 2 C 0.339948 3 C -0.209870 4 H 0.135870 5 H 0.163735 6 H 0.122803 7 C -0.231143 8 H 0.123084 9 H 0.148049 10 H 0.153364 11 C -0.303592 12 H 0.122983 13 H 0.120749 14 H 0.139637 15 C -0.266279 16 H 0.113685 17 H 0.103420 18 H 0.091995 19 O -0.398741 20 H 0.223532 21 H 0.237362 22 O -0.384104 23 H 0.217433 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.236079 2 C 0.339948 3 C 0.212538 7 C 0.193354 11 C 0.079777 15 C 0.042821 19 O 0.062154 22 O -0.166671 APT charges: 1 1 C 0.265744 2 C 0.133004 3 C -0.985817 4 H 0.508596 5 H 0.379599 6 H 0.330831 7 C -1.053150 8 H 0.342902 9 H 0.444121 10 H 0.465721 11 C -1.055234 12 H 0.334379 13 H 0.452744 14 H 0.364882 15 C -0.990986 16 H 0.280849 17 H 0.458602 18 H 0.316063 19 O -0.950502 20 H 0.679128 21 H 0.342731 22 O -0.718312 23 H 0.654108 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265744 2 C 0.133004 3 C 0.233209 7 C 0.199594 11 C 0.096771 15 C 0.064527 19 O 0.071357 22 O -0.064205 Electronic spatial extent (au): = 1065.7054 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2864 Y= 1.8401 Z= -0.6630 Tot= 1.9767 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8408 YY= -35.6593 ZZ= -43.9709 XY= -5.3857 XZ= 2.4850 YZ= 2.4121 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3162 YY= 2.4977 ZZ= -5.8139 XY= -5.3857 XZ= 2.4850 YZ= 2.4121 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5924 YYY= 8.6207 ZZZ= 12.6754 XYY= 5.3504 XXY= 6.9558 XXZ= -8.1525 XZZ= 2.1013 YZZ= 5.6084 YYZ= -5.3044 XYZ= -0.0447 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.1216 YYYY= -401.6531 ZZZZ= -325.4775 XXXY= 2.3465 XXXZ= 25.0958 YYYX= 13.0134 YYYZ= 22.3864 ZZZX= 0.5040 ZZZY= 11.7326 XXYY= -150.8696 XXZZ= -132.1470 YYZZ= -113.3554 XXYZ= 11.3781 YYXZ= -3.9863 ZZXY= 5.0858 N-N= 4.405332550162D+02 E-N=-1.774285900647D+03 KE= 3.860696545449D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.001 -8.111 120.251 -0.828 2.351 112.816 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15694 LenP2D= 32378. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000235588 -0.000041818 -0.000000175 2 6 -0.000002527 -0.000001893 0.000015572 3 6 -0.000169147 -0.000046142 0.000095623 4 1 -0.000408223 -0.000035591 -0.000015988 5 1 0.000004684 -0.000282339 0.000228548 6 1 0.000072261 0.000149521 -0.000125495 7 6 -0.000286451 0.000294416 -0.000012272 8 1 -0.000627366 -0.000008767 0.000165948 9 1 0.000546186 0.000545305 0.000209523 10 1 0.000248100 -0.000723489 -0.000190658 11 6 -0.000053228 -0.000026280 -0.000039469 12 1 -0.000036810 0.000027339 -0.000070127 13 1 -0.000014002 0.000003817 -0.000019146 14 1 -0.000086915 -0.000039299 -0.000059139 15 6 0.000019255 0.000011005 0.000043264 16 1 0.000030956 -0.000027044 0.000075719 17 1 0.000045367 0.000015467 0.000063975 18 1 0.000022551 0.000045303 0.000028555 19 8 0.000227788 0.000107318 -0.000113786 20 1 0.000416265 0.000141126 -0.000302500 21 1 0.000350799 -0.000013270 -0.000040022 22 8 -0.000049719 -0.000061861 0.000036191 23 1 -0.000014237 -0.000032826 0.000025862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723489 RMS 0.000202597 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt100 Step number 1 out of a maximum of 40 Point Number: 30 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 2.99451 # OF POINTS ALONG THE PATH = 100 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.110830 0.699051 -0.027245 2 6 0 0.464344 -0.653526 -0.160926 3 6 0 -0.178614 1.350925 1.281834 4 1 0 0.023741 2.417174 1.212139 5 1 0 -1.223222 1.243273 1.599748 6 1 0 0.435118 0.877021 2.039828 7 6 0 -0.405922 1.498155 -1.219786 8 1 0 -0.312633 0.944233 -2.144351 9 1 0 -1.408020 1.919995 -1.122423 10 1 0 0.263022 2.365747 -1.211584 11 6 0 1.993690 -0.287885 -0.275745 12 1 0 2.369906 0.192676 0.622973 13 1 0 2.505819 -1.241815 -0.399535 14 1 0 2.187218 0.335653 -1.144025 15 6 0 0.243872 -1.605822 1.014480 16 1 0 -0.817553 -1.780158 1.161200 17 1 0 0.733596 -2.549626 0.779961 18 1 0 0.678021 -1.230583 1.937000 19 8 0 -2.424595 -0.405771 -0.023461 20 1 0 -3.209269 0.124965 -0.198186 21 1 0 -2.306594 -0.961170 -0.803252 22 8 0 0.005249 -1.220328 -1.373367 23 1 0 0.493656 -2.032184 -1.545281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.475859 0.000000 3 C 1.463975 2.552014 0.000000 4 H 2.122764 3.392438 1.087516 0.000000 5 H 2.044676 3.089611 1.097207 1.755904 0.000000 6 H 2.145349 2.680811 1.084346 1.796210 1.754395 7 C 1.465538 2.551133 2.516237 2.635045 2.946645 8 H 2.140789 2.662800 3.452840 3.680860 3.864826 9 H 2.091129 3.324640 2.759662 2.783399 2.811107 10 H 2.078533 3.203190 2.728010 2.436048 3.372307 11 C 2.337691 1.576635 3.135388 3.662218 4.026219 12 H 2.614049 2.227493 2.875864 3.286335 3.868903 13 H 3.279087 2.137905 4.093347 4.705996 4.906989 14 H 2.580752 2.216586 3.537334 3.816395 4.470253 15 C 2.554104 1.528743 2.998721 4.033860 3.257645 16 H 2.838720 2.158836 3.197886 4.281117 3.081887 17 H 3.452324 2.133766 4.037116 5.035849 4.345949 18 H 2.864268 2.186309 2.797723 3.776193 3.138221 19 O 2.564011 2.902800 3.135954 3.935743 2.607192 20 H 3.155807 3.755378 3.588636 4.206613 2.903027 21 H 2.860053 2.861000 3.771163 4.572250 3.436230 22 O 2.347240 1.414937 3.700709 4.462802 4.051899 23 H 3.182684 1.953969 4.459815 5.255565 4.854636 6 7 8 9 10 6 H 0.000000 7 C 3.423191 0.000000 8 H 4.251000 1.081829 0.000000 9 H 3.805888 1.091618 1.787825 0.000000 10 H 3.580167 1.095568 1.795031 1.731770 0.000000 11 C 3.024571 3.136765 3.213866 4.142853 3.303448 12 H 2.493834 3.578444 3.926696 4.505859 3.539322 13 H 3.837677 4.081481 3.970751 5.083084 4.324820 14 H 3.674214 2.842802 2.760485 3.928911 2.797924 15 C 2.693033 3.879286 4.097645 4.441451 4.552921 16 H 3.066231 4.072576 4.313226 4.388019 4.897578 17 H 3.663095 4.656396 4.674746 5.308775 5.324339 18 H 2.124046 4.311177 4.729551 4.861870 4.797854 19 O 3.752422 3.021783 3.283454 2.765923 4.039336 20 H 4.342332 3.284520 3.584586 2.705706 4.254984 21 H 4.356494 3.135975 3.066755 3.034867 4.223511 22 O 4.029089 2.753689 2.319653 3.452815 3.598966 23 H 4.617348 3.657660 3.141344 4.406233 4.416598 11 12 13 14 15 11 C 0.000000 12 H 1.086357 0.000000 13 H 1.089763 1.766851 0.000000 14 H 1.086353 1.782161 1.773183 0.000000 15 C 2.542342 2.812098 2.692275 3.493574 0.000000 16 H 3.492102 3.787038 3.710863 4.338129 1.085607 17 H 2.796038 3.197245 2.498470 3.760262 1.088850 18 H 2.741516 2.571928 2.966542 3.771404 1.086431 19 O 4.427052 4.874757 5.014916 4.803560 3.104539 20 H 5.219889 5.639688 5.879698 5.482797 4.048502 21 H 4.384521 5.023458 4.837465 4.689586 3.197593 22 O 2.455224 3.401994 2.683591 2.689733 2.430506 23 H 2.627623 3.629276 2.446675 2.938675 2.607020 16 17 18 19 20 16 H 0.000000 17 H 1.772988 0.000000 18 H 1.772184 1.755478 0.000000 19 O 2.423828 3.900740 3.761641 0.000000 20 H 3.346301 4.863783 4.637623 0.963287 0.000000 21 H 2.597510 3.777897 4.060725 0.964607 1.536430 22 O 2.722947 2.633314 3.378056 2.896531 3.677497 23 H 3.017917 2.394174 3.578105 3.671150 4.492171 21 22 23 21 H 0.000000 22 O 2.395164 0.000000 23 H 3.088539 0.962915 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0149802 1.6942066 1.4960817 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 440.8501340534 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 440.8146804882 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15694 LenP2D= 32382. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.34D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001223 -0.000442 0.000037 Rot= 1.000000 0.000012 0.000107 -0.000145 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6885675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1488. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 1191 193. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1488. Iteration 1 A^-1*A deviation from orthogonality is 2.97D-15 for 1511 1443. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -388.118861601 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20604150D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16762 -19.15762 -10.32424 -10.29076 -10.21460 Alpha occ. eigenvalues -- -10.21078 -10.20878 -10.18923 -1.07605 -1.04116 Alpha occ. eigenvalues -- -0.89521 -0.80371 -0.75871 -0.72753 -0.68311 Alpha occ. eigenvalues -- -0.58460 -0.56341 -0.53577 -0.52762 -0.50664 Alpha occ. eigenvalues -- -0.47931 -0.46092 -0.45384 -0.44175 -0.43352 Alpha occ. eigenvalues -- -0.42833 -0.42269 -0.41688 -0.39937 -0.39575 Alpha occ. eigenvalues -- -0.37118 -0.34705 -0.32323 Alpha virt. eigenvalues -- -0.14187 -0.00042 0.02995 0.04485 0.05675 Alpha virt. eigenvalues -- 0.06478 0.07285 0.08154 0.08358 0.09952 Alpha virt. eigenvalues -- 0.10554 0.11146 0.11628 0.12361 0.12864 Alpha virt. eigenvalues -- 0.13710 0.14210 0.14406 0.15107 0.17082 Alpha virt. eigenvalues -- 0.18022 0.19405 0.20286 0.21598 0.22268 Alpha virt. eigenvalues -- 0.24304 0.24570 0.26813 0.28152 0.29382 Alpha virt. eigenvalues -- 0.30349 0.31514 0.32561 0.33363 0.35038 Alpha virt. eigenvalues -- 0.35547 0.37612 0.38410 0.38548 0.39627 Alpha virt. eigenvalues -- 0.40126 0.40642 0.41327 0.41980 0.42149 Alpha virt. eigenvalues -- 0.43557 0.43783 0.44485 0.44712 0.45533 Alpha virt. eigenvalues -- 0.46108 0.46634 0.47624 0.48884 0.49153 Alpha virt. eigenvalues -- 0.49811 0.50471 0.52748 0.53125 0.53801 Alpha virt. eigenvalues -- 0.55519 0.56185 0.58709 0.61431 0.61571 Alpha virt. eigenvalues -- 0.64364 0.66393 0.68596 0.68973 0.70300 Alpha virt. eigenvalues -- 0.71817 0.73889 0.75415 0.77012 0.78980 Alpha virt. eigenvalues -- 0.79541 0.80807 0.81848 0.85221 0.85903 Alpha virt. eigenvalues -- 0.86968 0.87995 0.89666 0.90140 0.90891 Alpha virt. eigenvalues -- 0.92383 0.93673 0.95710 0.95983 0.96495 Alpha virt. eigenvalues -- 0.97820 0.99168 1.01020 1.01529 1.01940 Alpha virt. eigenvalues -- 1.04332 1.06333 1.07369 1.07962 1.08537 Alpha virt. eigenvalues -- 1.11310 1.12166 1.13398 1.14189 1.15510 Alpha virt. eigenvalues -- 1.16116 1.18015 1.18988 1.19551 1.22363 Alpha virt. eigenvalues -- 1.22740 1.23650 1.25910 1.26451 1.27330 Alpha virt. eigenvalues -- 1.28929 1.31613 1.32372 1.32897 1.34003 Alpha virt. eigenvalues -- 1.35998 1.36496 1.38744 1.38844 1.40522 Alpha virt. eigenvalues -- 1.42332 1.43176 1.44255 1.45153 1.47000 Alpha virt. eigenvalues -- 1.47262 1.47540 1.49515 1.50914 1.50960 Alpha virt. eigenvalues -- 1.51893 1.53762 1.53810 1.55302 1.55972 Alpha virt. eigenvalues -- 1.56688 1.58571 1.60651 1.62830 1.63658 Alpha virt. eigenvalues -- 1.66795 1.68131 1.69923 1.75671 1.77366 Alpha virt. eigenvalues -- 1.78769 1.82856 1.84495 1.86212 1.88991 Alpha virt. eigenvalues -- 1.90557 1.92763 1.94926 1.97019 1.98557 Alpha virt. eigenvalues -- 2.00297 2.03101 2.04373 2.06612 2.07791 Alpha virt. eigenvalues -- 2.10729 2.12605 2.14009 2.17669 2.21800 Alpha virt. eigenvalues -- 2.24157 2.28360 2.29058 2.31958 2.32904 Alpha virt. eigenvalues -- 2.40689 2.42341 2.44296 2.44554 2.46647 Alpha virt. eigenvalues -- 2.48576 2.51337 2.52968 2.54228 2.57929 Alpha virt. eigenvalues -- 2.58544 2.60691 2.62076 2.64845 2.66650 Alpha virt. eigenvalues -- 2.68774 2.69718 2.71272 2.72482 2.73589 Alpha virt. eigenvalues -- 2.74096 2.74757 2.76320 2.78866 2.79302 Alpha virt. eigenvalues -- 2.81740 2.82435 2.83316 2.85192 2.85854 Alpha virt. eigenvalues -- 2.87508 2.89979 2.90558 2.92080 2.96260 Alpha virt. eigenvalues -- 2.96865 2.97488 2.98434 2.99973 3.00626 Alpha virt. eigenvalues -- 3.01557 3.01766 3.04012 3.04715 3.06516 Alpha virt. eigenvalues -- 3.07648 3.08385 3.08763 3.11177 3.12543 Alpha virt. eigenvalues -- 3.14014 3.14595 3.16452 3.18582 3.20283 Alpha virt. eigenvalues -- 3.21335 3.21626 3.23177 3.24606 3.26201 Alpha virt. eigenvalues -- 3.28097 3.28537 3.30500 3.30960 3.32450 Alpha virt. eigenvalues -- 3.32963 3.34014 3.34650 3.35020 3.36857 Alpha virt. eigenvalues -- 3.38083 3.39573 3.40686 3.41349 3.42626 Alpha virt. eigenvalues -- 3.43465 3.44928 3.45448 3.46773 3.48551 Alpha virt. eigenvalues -- 3.50126 3.51244 3.51890 3.53553 3.55493 Alpha virt. eigenvalues -- 3.56632 3.57655 3.59189 3.59835 3.62348 Alpha virt. eigenvalues -- 3.62962 3.65583 3.67162 3.68293 3.70601 Alpha virt. eigenvalues -- 3.71109 3.72119 3.72422 3.73024 3.77151 Alpha virt. eigenvalues -- 3.78112 3.81245 3.81985 3.82798 3.84600 Alpha virt. eigenvalues -- 3.87224 3.87797 3.88377 3.89567 3.91077 Alpha virt. eigenvalues -- 3.92673 3.93856 3.94378 3.96861 3.97914 Alpha virt. eigenvalues -- 3.99649 4.00642 4.01215 4.02842 4.03667 Alpha virt. eigenvalues -- 4.04864 4.05089 4.05905 4.08073 4.08703 Alpha virt. eigenvalues -- 4.09115 4.09880 4.11031 4.11676 4.12723 Alpha virt. eigenvalues -- 4.13676 4.13780 4.15374 4.15667 4.16926 Alpha virt. eigenvalues -- 4.17675 4.18653 4.20854 4.21339 4.22517 Alpha virt. eigenvalues -- 4.23592 4.24118 4.28190 4.29869 4.31414 Alpha virt. eigenvalues -- 4.32035 4.36313 4.39522 4.40077 4.41505 Alpha virt. eigenvalues -- 4.42644 4.45024 4.47107 4.47744 4.52097 Alpha virt. eigenvalues -- 4.52615 4.54666 4.56346 4.58708 4.60909 Alpha virt. eigenvalues -- 4.63154 4.64151 4.64750 4.65379 4.66866 Alpha virt. eigenvalues -- 4.70620 4.71168 4.72386 4.73278 4.74272 Alpha virt. eigenvalues -- 4.75770 4.77333 4.77656 4.80824 4.81962 Alpha virt. eigenvalues -- 4.85541 4.89560 4.98074 5.03807 5.06345 Alpha virt. eigenvalues -- 5.07215 5.08985 5.09104 5.10480 5.13530 Alpha virt. eigenvalues -- 5.15721 5.17920 5.19770 5.21310 5.22393 Alpha virt. eigenvalues -- 5.24180 5.26691 5.27810 5.28788 5.31404 Alpha virt. eigenvalues -- 5.32672 5.33458 5.33715 5.35829 5.37196 Alpha virt. eigenvalues -- 5.37850 5.38823 5.40046 5.41798 5.44577 Alpha virt. eigenvalues -- 5.47204 5.48165 5.52368 5.54123 5.55601 Alpha virt. eigenvalues -- 5.58797 5.61246 5.61933 5.63029 5.63806 Alpha virt. eigenvalues -- 5.65961 5.66553 5.67776 5.71565 5.74696 Alpha virt. eigenvalues -- 5.78896 5.91204 6.04182 6.10643 6.40536 Alpha virt. eigenvalues -- 6.45603 6.48329 6.54853 6.57091 6.61708 Alpha virt. eigenvalues -- 6.68245 6.72544 6.73733 6.77291 6.89531 Alpha virt. eigenvalues -- 6.94190 7.07221 7.37421 7.38461 7.39599 Alpha virt. eigenvalues -- 7.48070 7.71133 22.75170 22.81491 23.54915 Alpha virt. eigenvalues -- 23.59333 23.75899 23.78347 43.78862 44.31221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.250522 0.266755 0.294584 -0.025463 -0.020932 -0.042670 2 C 0.266755 4.748185 -0.027005 0.003102 -0.002619 0.008638 3 C 0.294584 -0.027005 4.808310 0.405498 0.385170 0.425989 4 H -0.025463 0.003102 0.405498 0.512430 -0.009729 -0.018434 5 H -0.020932 -0.002619 0.385170 -0.009729 0.494931 -0.011317 6 H -0.042670 0.008638 0.425989 -0.018434 -0.011317 0.520172 7 C 0.278437 -0.029514 -0.036835 -0.003688 -0.006702 0.004587 8 H -0.034140 -0.006147 0.004270 0.000060 -0.000168 -0.000184 9 H -0.027897 0.004975 -0.003924 0.000466 -0.001634 0.000251 10 H -0.026619 -0.001438 -0.007867 0.000071 0.001155 -0.000115 11 C -0.020258 0.306000 -0.008546 -0.001220 0.001718 -0.003042 12 H -0.004145 -0.025723 -0.006420 0.000119 0.000074 0.000381 13 H 0.011399 -0.032312 0.000463 0.000057 -0.000046 -0.000005 14 H -0.003387 -0.034209 0.001177 0.000058 -0.000075 0.000108 15 C -0.051922 0.323615 -0.006430 0.000339 -0.001168 -0.006798 16 H -0.004193 -0.038285 -0.002033 -0.000048 0.000609 0.000027 17 H 0.014246 -0.030667 0.000267 0.000015 0.000030 0.000128 18 H -0.014179 -0.014910 -0.001589 0.000166 0.000237 -0.001271 19 O 0.001505 0.021744 -0.017827 0.000575 0.008222 0.000564 20 H -0.000708 -0.004321 0.001192 -0.000060 -0.000901 -0.000034 21 H -0.005478 -0.008869 0.002991 -0.000105 -0.000559 -0.000057 22 O -0.080750 0.256510 0.000312 -0.000104 0.000037 0.000050 23 H 0.007834 -0.023762 -0.000521 0.000024 0.000004 -0.000023 7 8 9 10 11 12 1 C 0.278437 -0.034140 -0.027897 -0.026619 -0.020258 -0.004145 2 C -0.029514 -0.006147 0.004975 -0.001438 0.306000 -0.025723 3 C -0.036835 0.004270 -0.003924 -0.007867 -0.008546 -0.006420 4 H -0.003688 0.000060 0.000466 0.000071 -0.001220 0.000119 5 H -0.006702 -0.000168 -0.001634 0.001155 0.001718 0.000074 6 H 0.004587 -0.000184 0.000251 -0.000115 -0.003042 0.000381 7 C 4.819569 0.423329 0.396208 0.390417 -0.001754 0.002742 8 H 0.423329 0.506225 -0.015342 -0.017195 -0.000913 0.000101 9 H 0.396208 -0.015342 0.503139 -0.007406 0.000730 -0.000043 10 H 0.390417 -0.017195 -0.007406 0.513913 -0.001161 0.000126 11 C -0.001754 -0.000913 0.000730 -0.001161 4.896380 0.404554 12 H 0.002742 0.000101 -0.000043 0.000126 0.404554 0.533905 13 H -0.000455 -0.000160 -0.000013 0.000083 0.394639 -0.016237 14 H -0.004115 0.001187 0.000136 -0.000967 0.413405 -0.010735 15 C 0.004120 0.000938 -0.000118 -0.000049 -0.029129 -0.005588 16 H 0.000384 0.000053 -0.000007 -0.000099 0.006210 -0.000161 17 H -0.000578 -0.000043 0.000015 0.000013 -0.009802 0.000551 18 H -0.000577 -0.000139 -0.000010 -0.000052 -0.007038 -0.000923 19 O 0.007376 -0.002200 0.002721 0.002164 0.001732 -0.000030 20 H 0.001310 -0.000045 0.000372 -0.000007 -0.000095 0.000001 21 H 0.001165 0.000052 -0.000355 -0.000044 0.000074 -0.000047 22 O -0.014172 0.018446 -0.000064 0.001008 -0.032975 0.004674 23 H 0.001023 -0.001272 0.000031 -0.000013 -0.005994 0.000334 13 14 15 16 17 18 1 C 0.011399 -0.003387 -0.051922 -0.004193 0.014246 -0.014179 2 C -0.032312 -0.034209 0.323615 -0.038285 -0.030667 -0.014910 3 C 0.000463 0.001177 -0.006430 -0.002033 0.000267 -0.001589 4 H 0.000057 0.000058 0.000339 -0.000048 0.000015 0.000166 5 H -0.000046 -0.000075 -0.001168 0.000609 0.000030 0.000237 6 H -0.000005 0.000108 -0.006798 0.000027 0.000128 -0.001271 7 C -0.000455 -0.004115 0.004120 0.000384 -0.000578 -0.000577 8 H -0.000160 0.001187 0.000938 0.000053 -0.000043 -0.000139 9 H -0.000013 0.000136 -0.000118 -0.000007 0.000015 -0.000010 10 H 0.000083 -0.000967 -0.000049 -0.000099 0.000013 -0.000052 11 C 0.394639 0.413405 -0.029129 0.006210 -0.009802 -0.007038 12 H -0.016237 -0.010735 -0.005588 -0.000161 0.000551 -0.000923 13 H 0.547365 -0.018253 -0.011731 0.000071 0.002970 0.000608 14 H -0.018253 0.508109 0.006786 -0.000275 0.000007 -0.000279 15 C -0.011731 0.006786 4.889026 0.409916 0.398066 0.397071 16 H 0.000071 -0.000275 0.409916 0.531515 -0.017707 -0.015738 17 H 0.002970 0.000007 0.398066 -0.017707 0.557118 -0.018545 18 H 0.000608 -0.000279 0.397071 -0.015738 -0.018545 0.578660 19 O -0.000030 -0.000073 -0.028332 0.019877 0.000601 0.000435 20 H 0.000002 0.000001 0.002296 -0.000981 -0.000029 -0.000029 21 H -0.000006 0.000000 0.003727 -0.001803 -0.000223 0.000075 22 O -0.002022 0.002840 -0.022714 -0.000356 -0.002946 0.005706 23 H 0.003281 -0.000511 -0.005090 -0.000635 0.003028 0.000334 19 20 21 22 23 1 C 0.001505 -0.000708 -0.005478 -0.080750 0.007834 2 C 0.021744 -0.004321 -0.008869 0.256510 -0.023762 3 C -0.017827 0.001192 0.002991 0.000312 -0.000521 4 H 0.000575 -0.000060 -0.000105 -0.000104 0.000024 5 H 0.008222 -0.000901 -0.000559 0.000037 0.000004 6 H 0.000564 -0.000034 -0.000057 0.000050 -0.000023 7 C 0.007376 0.001310 0.001165 -0.014172 0.001023 8 H -0.002200 -0.000045 0.000052 0.018446 -0.001272 9 H 0.002721 0.000372 -0.000355 -0.000064 0.000031 10 H 0.002164 -0.000007 -0.000044 0.001008 -0.000013 11 C 0.001732 -0.000095 0.000074 -0.032975 -0.005994 12 H -0.000030 0.000001 -0.000047 0.004674 0.000334 13 H -0.000030 0.000002 -0.000006 -0.002022 0.003281 14 H -0.000073 0.000001 0.000000 0.002840 -0.000511 15 C -0.028332 0.002296 0.003727 -0.022714 -0.005090 16 H 0.019877 -0.000981 -0.001803 -0.000356 -0.000635 17 H 0.000601 -0.000029 -0.000223 -0.002946 0.003028 18 H 0.000435 -0.000029 0.000075 0.005706 0.000334 19 O 7.784449 0.306655 0.298719 -0.012046 0.000377 20 H 0.306655 0.481020 -0.010289 0.000400 0.000009 21 H 0.298719 -0.010289 0.465859 0.018279 -0.000801 22 O -0.012046 0.000400 0.018279 7.917698 0.326681 23 H 0.000377 0.000009 -0.000801 0.326681 0.478536 Mulliken charges: 1 1 C 0.237458 2 C 0.340255 3 C -0.211224 4 H 0.135872 5 H 0.163662 6 H 0.123054 7 C -0.232276 8 H 0.123286 9 H 0.147768 10 H 0.154082 11 C -0.303516 12 H 0.122492 13 H 0.120333 14 H 0.139063 15 C -0.266832 16 H 0.113659 17 H 0.103485 18 H 0.091987 19 O -0.397178 20 H 0.224240 21 H 0.237697 22 O -0.384493 23 H 0.217127 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237458 2 C 0.340255 3 C 0.211363 7 C 0.192860 11 C 0.078371 15 C 0.042299 19 O 0.064759 22 O -0.167365 Electronic spatial extent (au): = 1063.7761 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3208 Y= 1.8415 Z= -0.6679 Tot= 1.9850 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9033 YY= -35.6709 ZZ= -43.9724 XY= -5.3809 XZ= 2.4857 YZ= 2.3872 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2789 YY= 2.5113 ZZ= -5.7902 XY= -5.3809 XZ= 2.4857 YZ= 2.3872 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.2368 YYY= 8.6492 ZZZ= 12.6707 XYY= 5.2990 XXY= 7.0198 XXZ= -8.1661 XZZ= 2.0806 YZZ= 5.6306 YYZ= -5.3403 XYZ= -0.0306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.2272 YYYY= -401.6981 ZZZZ= -325.6550 XXXY= 2.9778 XXXZ= 25.0357 YYYX= 13.4329 YYYZ= 22.2257 ZZZX= 0.3617 ZZZY= 11.6985 XXYY= -150.3063 XXZZ= -131.7586 YYZZ= -113.3840 XXYZ= 11.1764 YYXZ= -4.1147 ZZXY= 5.3217 N-N= 4.408146804882D+02 E-N=-1.774844119152D+03 KE= 3.860700214747D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.204 -7.696 120.159 -0.855 2.263 112.801 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15694 LenP2D= 32382. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000240218 -0.000056868 0.000012819 2 6 -0.000012035 -0.000008701 0.000014170 3 6 -0.000183576 -0.000051390 0.000065310 4 1 -0.000417465 -0.000030637 -0.000025940 5 1 -0.000038343 -0.000279863 0.000253999 6 1 0.000077121 0.000124116 -0.000107399 7 6 -0.000221774 0.000148320 0.000015384 8 1 -0.000672495 -0.000069248 0.000106937 9 1 0.000370428 0.000644668 0.000235080 10 1 0.000368480 -0.000622121 -0.000191979 11 6 -0.000058532 -0.000019308 -0.000039055 12 1 -0.000047203 0.000038103 -0.000071504 13 1 -0.000011786 0.000007954 -0.000010133 14 1 -0.000093161 -0.000041498 -0.000063358 15 6 0.000022488 0.000005505 0.000041135 16 1 0.000034119 -0.000034817 0.000074527 17 1 0.000051584 0.000014262 0.000061226 18 1 0.000024467 0.000044375 0.000025473 19 8 0.000288700 0.000111993 -0.000123883 20 1 0.000445355 0.000181677 -0.000300306 21 1 0.000370915 -0.000002386 -0.000030868 22 8 -0.000047437 -0.000065347 0.000032573 23 1 -0.000009631 -0.000038789 0.000025794 ------------------------------------------------------------------- Cartesian Forces: Max 0.000672495 RMS 0.000201186 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt101 Step number 1 out of a maximum of 40 Point Number: 31 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 3.09434 # OF POINTS ALONG THE PATH = 101 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.118160 0.696893 -0.026501 2 6 0 0.463727 -0.653942 -0.160499 3 6 0 -0.184399 1.349201 1.282852 4 1 0 0.010557 2.416728 1.211128 5 1 0 -1.225715 1.234430 1.608245 6 1 0 0.437942 0.880266 2.037112 7 6 0 -0.411127 1.497472 -1.218612 8 1 0 -0.334198 0.940345 -2.142858 9 1 0 -1.402029 1.943324 -1.114241 10 1 0 0.278174 2.350092 -1.217405 11 6 0 1.991746 -0.288324 -0.276961 12 1 0 2.368262 0.194059 0.620719 13 1 0 2.505463 -1.241529 -0.399708 14 1 0 2.184170 0.334367 -1.146114 15 6 0 0.244625 -1.605749 1.015768 16 1 0 -0.816431 -1.781378 1.163524 17 1 0 0.735313 -2.549193 0.781838 18 1 0 0.678816 -1.229205 1.937767 19 8 0 -2.414103 -0.402376 -0.027147 20 1 0 -3.195292 0.131730 -0.207724 21 1 0 -2.294527 -0.961276 -0.804362 22 8 0 0.003757 -1.222449 -1.372364 23 1 0 0.493427 -2.033485 -1.544455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.476923 0.000000 3 C 1.464343 2.552628 0.000000 4 H 2.122764 3.393485 1.087551 0.000000 5 H 2.046465 3.090083 1.096992 1.756104 0.000000 6 H 2.145082 2.680290 1.084489 1.796002 1.754170 7 C 1.465566 2.552166 2.516091 2.631822 2.953619 8 H 2.141240 2.666117 3.453273 3.680732 3.866790 9 H 2.094060 3.337133 2.753481 2.761675 2.818784 10 H 2.075668 3.189937 2.732589 2.444143 3.389791 11 C 2.342026 1.575463 3.138489 3.668355 4.028006 12 H 2.618021 2.226356 2.879037 3.293572 3.869657 13 H 3.283316 2.138029 4.096126 4.711921 4.907539 14 H 2.585669 2.215427 3.541170 3.823273 4.474810 15 C 2.553448 1.528904 2.997853 4.034015 3.252620 16 H 2.836471 2.159387 3.195970 4.279050 3.075774 17 H 3.452377 2.133949 4.036627 5.036858 4.341011 18 H 2.864153 2.186301 2.796825 3.777222 3.131344 19 O 2.545535 2.891880 3.123412 3.919139 2.601136 20 H 3.133846 3.742717 3.573448 4.184714 2.897055 21 H 2.844498 2.849032 3.761304 4.559225 3.432806 22 O 2.347357 1.415411 3.701210 4.462969 4.053625 23 H 3.183266 1.954317 4.460457 5.256501 4.855330 6 7 8 9 10 6 H 0.000000 7 C 3.420760 0.000000 8 H 4.251113 1.081914 0.000000 9 H 3.800870 1.091588 1.790051 0.000000 10 H 3.574605 1.096402 1.794115 1.731815 0.000000 11 C 3.022390 3.138403 3.225092 4.147167 3.283596 12 H 2.490619 3.578691 3.936698 4.503899 3.520746 13 H 3.835981 4.084021 3.982816 5.091399 4.304555 14 H 3.671546 2.844931 2.775407 3.930723 2.775077 15 C 2.694584 3.879748 4.098115 4.454696 4.542781 16 H 3.069357 4.073045 4.309581 4.405058 4.892446 17 H 3.664059 4.657427 4.677027 5.324101 5.311209 18 H 2.125502 4.311087 4.731242 4.869251 4.788214 19 O 3.747065 3.006814 3.256554 2.776397 4.030031 20 H 4.335895 3.261705 3.547459 2.705446 4.243295 21 H 4.351051 3.124779 3.041485 3.054387 4.213615 22 O 4.029200 2.755674 2.320680 3.473468 3.586414 23 H 4.617428 3.659515 3.144315 4.426381 4.401028 11 12 13 14 15 11 C 0.000000 12 H 1.086410 0.000000 13 H 1.089758 1.766638 0.000000 14 H 1.086369 1.781931 1.773076 0.000000 15 C 2.541494 2.811620 2.692140 3.492795 0.000000 16 H 3.491427 3.786721 3.710810 4.337558 1.085595 17 H 2.794855 3.196547 2.497893 3.759136 1.088846 18 H 2.741179 2.571872 2.966577 3.771097 1.086457 19 O 4.414400 4.862765 5.004509 4.789467 3.099130 20 H 5.204480 5.625242 5.866968 5.464453 4.043364 21 H 4.370716 5.010715 4.825163 4.674850 3.189908 22 O 2.454506 3.401435 2.684205 2.688693 2.430660 23 H 2.626231 3.628352 2.446615 2.936666 2.607604 16 17 18 19 20 16 H 0.000000 17 H 1.772888 0.000000 18 H 1.772035 1.755486 0.000000 19 O 2.423200 3.896421 3.756418 0.000000 20 H 3.346533 4.859654 4.632925 0.963398 0.000000 21 H 2.594207 3.770603 4.053619 0.964744 1.536885 22 O 2.723203 2.633631 3.378271 2.885857 3.663891 23 H 3.018680 2.395016 3.578701 3.662850 4.481256 21 22 23 21 H 0.000000 22 O 2.381795 0.000000 23 H 3.077346 0.962898 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0199879 1.6966955 1.5007756 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.1437269437 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 441.1082270785 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15697 LenP2D= 32394. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.36D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001155 -0.000444 -0.000005 Rot= 1.000000 0.000003 0.000107 -0.000147 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6958587. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1505. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1519 1452. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1505. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1519 1452. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -388.119029593 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20360024D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16747 -19.15868 -10.32431 -10.29050 -10.21445 Alpha occ. eigenvalues -- -10.21088 -10.20830 -10.18910 -1.07585 -1.04203 Alpha occ. eigenvalues -- -0.89489 -0.80357 -0.75854 -0.72730 -0.68292 Alpha occ. eigenvalues -- -0.58440 -0.56429 -0.53562 -0.52745 -0.50656 Alpha occ. eigenvalues -- -0.47908 -0.46100 -0.45373 -0.44182 -0.43338 Alpha occ. eigenvalues -- -0.42840 -0.42251 -0.41706 -0.39916 -0.39568 Alpha occ. eigenvalues -- -0.37118 -0.34785 -0.32311 Alpha virt. eigenvalues -- -0.14155 -0.00045 0.03001 0.04485 0.05667 Alpha virt. eigenvalues -- 0.06479 0.07293 0.08165 0.08338 0.09994 Alpha virt. eigenvalues -- 0.10506 0.11128 0.11644 0.12349 0.12850 Alpha virt. eigenvalues -- 0.13711 0.14253 0.14402 0.15101 0.17134 Alpha virt. eigenvalues -- 0.17996 0.19388 0.20354 0.21659 0.22309 Alpha virt. eigenvalues -- 0.24343 0.24611 0.26743 0.28125 0.29374 Alpha virt. eigenvalues -- 0.30366 0.31524 0.32572 0.33416 0.35048 Alpha virt. eigenvalues -- 0.35556 0.37627 0.38444 0.38538 0.39597 Alpha virt. eigenvalues -- 0.40149 0.40542 0.41293 0.41996 0.42117 Alpha virt. eigenvalues -- 0.43575 0.43755 0.44489 0.44715 0.45539 Alpha virt. eigenvalues -- 0.46092 0.46582 0.47571 0.48881 0.49202 Alpha virt. eigenvalues -- 0.49826 0.50484 0.52719 0.53053 0.53882 Alpha virt. eigenvalues -- 0.55425 0.56260 0.58683 0.61477 0.61628 Alpha virt. eigenvalues -- 0.64497 0.66459 0.68617 0.69032 0.70385 Alpha virt. eigenvalues -- 0.71898 0.73992 0.75351 0.76950 0.79055 Alpha virt. eigenvalues -- 0.79603 0.80956 0.82049 0.85223 0.86085 Alpha virt. eigenvalues -- 0.87037 0.88021 0.89721 0.90153 0.90969 Alpha virt. eigenvalues -- 0.92298 0.93629 0.95671 0.95987 0.96464 Alpha virt. eigenvalues -- 0.97847 0.99090 1.01056 1.01474 1.01955 Alpha virt. eigenvalues -- 1.04380 1.06312 1.07430 1.08005 1.08589 Alpha virt. eigenvalues -- 1.11389 1.12324 1.13458 1.14348 1.15528 Alpha virt. eigenvalues -- 1.16096 1.18112 1.19066 1.19523 1.22469 Alpha virt. eigenvalues -- 1.22688 1.23634 1.25928 1.26537 1.27402 Alpha virt. eigenvalues -- 1.28963 1.31731 1.32400 1.32872 1.33940 Alpha virt. eigenvalues -- 1.36023 1.36587 1.38665 1.38757 1.40380 Alpha virt. eigenvalues -- 1.42260 1.43198 1.44462 1.45264 1.47075 Alpha virt. eigenvalues -- 1.47332 1.47563 1.49564 1.50952 1.51000 Alpha virt. eigenvalues -- 1.51900 1.53719 1.53792 1.55374 1.56097 Alpha virt. eigenvalues -- 1.56699 1.58719 1.60725 1.62826 1.63543 Alpha virt. eigenvalues -- 1.66762 1.68087 1.69616 1.75652 1.77380 Alpha virt. eigenvalues -- 1.78631 1.82929 1.84500 1.86265 1.89029 Alpha virt. eigenvalues -- 1.90472 1.92881 1.94848 1.97165 1.98522 Alpha virt. eigenvalues -- 2.00499 2.03132 2.04511 2.06686 2.07775 Alpha virt. eigenvalues -- 2.10774 2.12690 2.13943 2.17851 2.21900 Alpha virt. eigenvalues -- 2.23988 2.28094 2.29098 2.32000 2.33062 Alpha virt. eigenvalues -- 2.40821 2.42401 2.44287 2.44759 2.46697 Alpha virt. eigenvalues -- 2.48675 2.51312 2.53037 2.54119 2.58081 Alpha virt. eigenvalues -- 2.58430 2.60552 2.62301 2.65012 2.66608 Alpha virt. eigenvalues -- 2.68866 2.69661 2.71459 2.72463 2.73573 Alpha virt. eigenvalues -- 2.74491 2.74896 2.76303 2.78871 2.79262 Alpha virt. eigenvalues -- 2.81857 2.82440 2.83285 2.85135 2.85904 Alpha virt. eigenvalues -- 2.87333 2.90013 2.90525 2.92067 2.96271 Alpha virt. eigenvalues -- 2.97057 2.97478 2.98533 2.99942 3.00680 Alpha virt. eigenvalues -- 3.01445 3.01750 3.03985 3.04765 3.06575 Alpha virt. eigenvalues -- 3.07680 3.08364 3.08798 3.11429 3.12554 Alpha virt. eigenvalues -- 3.14163 3.14679 3.16423 3.18602 3.20223 Alpha virt. eigenvalues -- 3.21429 3.21852 3.23295 3.24734 3.26256 Alpha virt. eigenvalues -- 3.28276 3.28446 3.30519 3.31108 3.32607 Alpha virt. eigenvalues -- 3.32901 3.34029 3.34726 3.35173 3.36667 Alpha virt. eigenvalues -- 3.38011 3.39614 3.40614 3.41471 3.42706 Alpha virt. eigenvalues -- 3.43426 3.45050 3.45570 3.46892 3.48658 Alpha virt. eigenvalues -- 3.50196 3.51161 3.51845 3.53820 3.55400 Alpha virt. eigenvalues -- 3.56678 3.57674 3.59160 3.59883 3.62364 Alpha virt. eigenvalues -- 3.63110 3.65559 3.67165 3.68361 3.70643 Alpha virt. eigenvalues -- 3.71188 3.72110 3.72411 3.73111 3.77293 Alpha virt. eigenvalues -- 3.78117 3.81333 3.81885 3.83051 3.84372 Alpha virt. eigenvalues -- 3.87248 3.87682 3.88427 3.89692 3.91111 Alpha virt. eigenvalues -- 3.92923 3.93804 3.94534 3.96822 3.97890 Alpha virt. eigenvalues -- 3.99748 4.00668 4.01180 4.02853 4.03708 Alpha virt. eigenvalues -- 4.04889 4.05135 4.05918 4.08119 4.08757 Alpha virt. eigenvalues -- 4.09189 4.09897 4.11155 4.11780 4.12739 Alpha virt. eigenvalues -- 4.13553 4.13800 4.15342 4.15774 4.16967 Alpha virt. eigenvalues -- 4.17634 4.18732 4.20855 4.21430 4.22633 Alpha virt. eigenvalues -- 4.23536 4.24132 4.28213 4.29996 4.31549 Alpha virt. eigenvalues -- 4.32142 4.36374 4.39579 4.40023 4.41581 Alpha virt. eigenvalues -- 4.42730 4.45116 4.47142 4.47720 4.52161 Alpha virt. eigenvalues -- 4.52432 4.54712 4.56415 4.58833 4.60830 Alpha virt. eigenvalues -- 4.63206 4.64280 4.64859 4.65446 4.66853 Alpha virt. eigenvalues -- 4.70387 4.71184 4.72530 4.73160 4.74314 Alpha virt. eigenvalues -- 4.75857 4.77352 4.77723 4.80954 4.81852 Alpha virt. eigenvalues -- 4.85476 4.89626 4.98142 5.03878 5.06454 Alpha virt. eigenvalues -- 5.07277 5.08872 5.09141 5.10100 5.13457 Alpha virt. eigenvalues -- 5.15787 5.17892 5.19455 5.21292 5.22315 Alpha virt. eigenvalues -- 5.24276 5.26658 5.27873 5.28766 5.31192 Alpha virt. eigenvalues -- 5.32688 5.33496 5.33840 5.35801 5.37218 Alpha virt. eigenvalues -- 5.37979 5.38952 5.40207 5.41773 5.44610 Alpha virt. eigenvalues -- 5.47430 5.48067 5.52341 5.54179 5.55552 Alpha virt. eigenvalues -- 5.58772 5.61148 5.61893 5.63077 5.63728 Alpha virt. eigenvalues -- 5.65872 5.66464 5.67978 5.71629 5.74725 Alpha virt. eigenvalues -- 5.78850 5.91115 6.04025 6.10578 6.40569 Alpha virt. eigenvalues -- 6.45507 6.48388 6.55105 6.57101 6.61766 Alpha virt. eigenvalues -- 6.68357 6.72536 6.73718 6.77351 6.89663 Alpha virt. eigenvalues -- 6.94262 7.07210 7.37387 7.38417 7.39553 Alpha virt. eigenvalues -- 7.48180 7.71214 22.75301 22.81259 23.54833 Alpha virt. eigenvalues -- 23.59410 23.75877 23.78435 43.79258 44.31358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.248494 0.268305 0.293343 -0.025580 -0.021038 -0.042836 2 C 0.268305 4.747810 -0.026717 0.003097 -0.002794 0.008903 3 C 0.293343 -0.026717 4.809105 0.405383 0.385813 0.425847 4 H -0.025580 0.003097 0.405383 0.512514 -0.009741 -0.018418 5 H -0.021038 -0.002794 0.385813 -0.009741 0.495006 -0.011341 6 H -0.042836 0.008903 0.425847 -0.018418 -0.011341 0.520118 7 C 0.278587 -0.030080 -0.036581 -0.003413 -0.006740 0.004531 8 H -0.034488 -0.006200 0.004263 0.000062 -0.000178 -0.000182 9 H -0.027918 0.005218 -0.004156 0.000443 -0.001531 0.000258 10 H -0.026075 -0.001923 -0.007521 -0.000067 0.001133 -0.000129 11 C -0.020543 0.306227 -0.008347 -0.001185 0.001696 -0.003073 12 H -0.004203 -0.025731 -0.006417 0.000120 0.000074 0.000388 13 H 0.011312 -0.032181 0.000454 0.000056 -0.000045 -0.000004 14 H -0.003294 -0.034685 0.001156 0.000055 -0.000075 0.000113 15 C -0.051553 0.323135 -0.006229 0.000332 -0.001171 -0.006859 16 H -0.004310 -0.037999 -0.002123 -0.000050 0.000612 0.000042 17 H 0.014179 -0.030682 0.000258 0.000015 0.000031 0.000125 18 H -0.014233 -0.014891 -0.001500 0.000171 0.000219 -0.001259 19 O 0.002342 0.021391 -0.017591 0.000584 0.007930 0.000591 20 H -0.000758 -0.004380 0.001212 -0.000061 -0.000879 -0.000035 21 H -0.005663 -0.009079 0.003032 -0.000107 -0.000534 -0.000060 22 O -0.080620 0.256280 0.000348 -0.000104 0.000037 0.000050 23 H 0.007673 -0.023561 -0.000529 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.278587 -0.034488 -0.027918 -0.026075 -0.020543 -0.004203 2 C -0.030080 -0.006200 0.005218 -0.001923 0.306227 -0.025731 3 C -0.036581 0.004263 -0.004156 -0.007521 -0.008347 -0.006417 4 H -0.003413 0.000062 0.000443 -0.000067 -0.001185 0.000120 5 H -0.006740 -0.000178 -0.001531 0.001133 0.001696 0.000074 6 H 0.004531 -0.000182 0.000258 -0.000129 -0.003073 0.000388 7 C 4.819905 0.423768 0.397482 0.388674 -0.001802 0.002794 8 H 0.423768 0.505800 -0.015531 -0.017006 -0.000793 0.000090 9 H 0.397482 -0.015531 0.503304 -0.007567 0.000688 -0.000043 10 H 0.388674 -0.017006 -0.007567 0.514834 -0.001116 0.000121 11 C -0.001802 -0.000793 0.000688 -0.001116 4.896137 0.404509 12 H 0.002794 0.000090 -0.000043 0.000121 0.404509 0.534622 13 H -0.000453 -0.000165 -0.000010 0.000084 0.394728 -0.016272 14 H -0.003991 0.001169 0.000135 -0.001011 0.413706 -0.010829 15 C 0.004081 0.000938 -0.000150 -0.000038 -0.029450 -0.005622 16 H 0.000393 0.000053 -0.000000 -0.000099 0.006226 -0.000161 17 H -0.000574 -0.000044 0.000015 0.000013 -0.009844 0.000547 18 H -0.000595 -0.000138 -0.000010 -0.000051 -0.007048 -0.000906 19 O 0.007903 -0.002214 0.001996 0.002235 0.001799 -0.000030 20 H 0.001395 -0.000049 0.000338 -0.000008 -0.000098 0.000001 21 H 0.001193 0.000073 -0.000367 -0.000046 0.000073 -0.000049 22 O -0.014332 0.018530 -0.000042 0.000989 -0.033108 0.004674 23 H 0.001116 -0.001289 0.000029 -0.000015 -0.005915 0.000331 13 14 15 16 17 18 1 C 0.011312 -0.003294 -0.051553 -0.004310 0.014179 -0.014233 2 C -0.032181 -0.034685 0.323135 -0.037999 -0.030682 -0.014891 3 C 0.000454 0.001156 -0.006229 -0.002123 0.000258 -0.001500 4 H 0.000056 0.000055 0.000332 -0.000050 0.000015 0.000171 5 H -0.000045 -0.000075 -0.001171 0.000612 0.000031 0.000219 6 H -0.000004 0.000113 -0.006859 0.000042 0.000125 -0.001259 7 C -0.000453 -0.003991 0.004081 0.000393 -0.000574 -0.000595 8 H -0.000165 0.001169 0.000938 0.000053 -0.000044 -0.000138 9 H -0.000010 0.000135 -0.000150 -0.000000 0.000015 -0.000010 10 H 0.000084 -0.001011 -0.000038 -0.000099 0.000013 -0.000051 11 C 0.394728 0.413706 -0.029450 0.006226 -0.009844 -0.007048 12 H -0.016272 -0.010829 -0.005622 -0.000161 0.000547 -0.000906 13 H 0.547771 -0.018333 -0.011712 0.000074 0.002985 0.000600 14 H -0.018333 0.508919 0.006830 -0.000277 0.000006 -0.000283 15 C -0.011712 0.006830 4.889771 0.410117 0.398185 0.397067 16 H 0.000074 -0.000277 0.410117 0.531485 -0.017706 -0.015771 17 H 0.002985 0.000006 0.398185 -0.017706 0.556990 -0.018510 18 H 0.000600 -0.000283 0.397067 -0.015771 -0.018510 0.578631 19 O -0.000032 -0.000076 -0.028351 0.019581 0.000601 0.000439 20 H 0.000002 0.000001 0.002300 -0.000963 -0.000029 -0.000029 21 H -0.000006 0.000000 0.003751 -0.001771 -0.000223 0.000078 22 O -0.002018 0.002854 -0.022825 -0.000348 -0.002911 0.005709 23 H 0.003270 -0.000522 -0.005150 -0.000627 0.003026 0.000333 19 20 21 22 23 1 C 0.002342 -0.000758 -0.005663 -0.080620 0.007673 2 C 0.021391 -0.004380 -0.009079 0.256280 -0.023561 3 C -0.017591 0.001212 0.003032 0.000348 -0.000529 4 H 0.000584 -0.000061 -0.000107 -0.000104 0.000024 5 H 0.007930 -0.000879 -0.000534 0.000037 0.000004 6 H 0.000591 -0.000035 -0.000060 0.000050 -0.000022 7 C 0.007903 0.001395 0.001193 -0.014332 0.001116 8 H -0.002214 -0.000049 0.000073 0.018530 -0.001289 9 H 0.001996 0.000338 -0.000367 -0.000042 0.000029 10 H 0.002235 -0.000008 -0.000046 0.000989 -0.000015 11 C 0.001799 -0.000098 0.000073 -0.033108 -0.005915 12 H -0.000030 0.000001 -0.000049 0.004674 0.000331 13 H -0.000032 0.000002 -0.000006 -0.002018 0.003270 14 H -0.000076 0.000001 0.000000 0.002854 -0.000522 15 C -0.028351 0.002300 0.003751 -0.022825 -0.005150 16 H 0.019581 -0.000963 -0.001771 -0.000348 -0.000627 17 H 0.000601 -0.000029 -0.000223 -0.002911 0.003026 18 H 0.000439 -0.000029 0.000078 0.005709 0.000333 19 O 7.783278 0.306640 0.298524 -0.012524 0.000391 20 H 0.306640 0.480190 -0.010231 0.000411 0.000009 21 H 0.298524 -0.010231 0.465408 0.018778 -0.000823 22 O -0.012524 0.000411 0.018778 7.918384 0.326690 23 H 0.000391 0.000009 -0.000823 0.326690 0.478741 Mulliken charges: 1 1 C 0.238876 2 C 0.340535 3 C -0.212503 4 H 0.135871 5 H 0.163512 6 H 0.123253 7 C -0.233261 8 H 0.123529 9 H 0.147421 10 H 0.154589 11 C -0.303468 12 H 0.121993 13 H 0.119896 14 H 0.138433 15 C -0.267395 16 H 0.113620 17 H 0.103544 18 H 0.091979 19 O -0.395406 20 H 0.225021 21 H 0.238049 22 O -0.384903 23 H 0.216816 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238876 2 C 0.340535 3 C 0.210133 7 C 0.192277 11 C 0.076854 15 C 0.041748 19 O 0.067664 22 O -0.168087 Electronic spatial extent (au): = 1061.7536 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3616 Y= 1.8404 Z= -0.6727 Tot= 1.9925 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9559 YY= -35.6883 ZZ= -43.9789 XY= -5.3728 XZ= 2.4839 YZ= 2.3627 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2518 YY= 2.5194 ZZ= -5.7712 XY= -5.3728 XZ= 2.4839 YZ= 2.3627 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9246 YYY= 8.6604 ZZZ= 12.6709 XYY= 5.2418 XXY= 7.0735 XXZ= -8.1660 XZZ= 2.0563 YZZ= 5.6468 YYZ= -5.3692 XYZ= -0.0180 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -368.1794 YYYY= -401.7873 ZZZZ= -325.8743 XXXY= 3.6884 XXXZ= 24.9391 YYYX= 13.8947 YYYZ= 22.0832 ZZZX= 0.2286 ZZZY= 11.6674 XXYY= -149.7138 XXZZ= -131.3579 YYZZ= -113.4398 XXYZ= 10.9786 YYXZ= -4.2432 ZZXY= 5.5715 N-N= 4.411082270785D+02 E-N=-1.775425126354D+03 KE= 3.860680107798D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.443 -7.262 120.082 -0.876 2.174 112.797 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15697 LenP2D= 32394. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288965 -0.000062422 0.000002991 2 6 -0.000005031 -0.000005308 0.000012254 3 6 -0.000209006 -0.000060888 0.000099604 4 1 -0.000432179 -0.000056987 -0.000023488 5 1 -0.000022694 -0.000270926 0.000259948 6 1 0.000045353 0.000133849 -0.000133100 7 6 -0.000280950 0.000328391 -0.000002161 8 1 -0.000723223 -0.000013410 0.000175780 9 1 0.000570335 0.000578429 0.000212463 10 1 0.000265614 -0.000813241 -0.000219544 11 6 -0.000063101 -0.000021963 -0.000038465 12 1 -0.000057731 0.000048583 -0.000074541 13 1 -0.000008315 0.000015668 -0.000000870 14 1 -0.000097939 -0.000046062 -0.000064559 15 6 0.000023853 0.000003135 0.000036846 16 1 0.000037505 -0.000044636 0.000074496 17 1 0.000057318 0.000012324 0.000058133 18 1 0.000025496 0.000041040 0.000022387 19 8 0.000311879 0.000142949 -0.000131797 20 1 0.000511653 0.000195085 -0.000294786 21 1 0.000390278 0.000008349 -0.000023668 22 8 -0.000043389 -0.000069198 0.000027381 23 1 -0.000006759 -0.000042761 0.000024699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000813241 RMS 0.000224554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt102 Step number 1 out of a maximum of 40 Point Number: 32 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 3.19428 # OF POINTS ALONG THE PATH = 102 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.125964 0.694592 -0.025771 2 6 0 0.463095 -0.654357 -0.160165 3 6 0 -0.190514 1.347332 1.283930 4 1 0 -0.002359 2.415947 1.210170 5 1 0 -1.228417 1.226198 1.616822 6 1 0 0.440159 0.883193 2.034351 7 6 0 -0.416486 1.496865 -1.217411 8 1 0 -0.355762 0.936957 -2.141161 9 1 0 -1.395543 1.965798 -1.106557 10 1 0 0.292554 2.333815 -1.223342 11 6 0 1.989718 -0.288699 -0.278112 12 1 0 2.366395 0.195685 0.618489 13 1 0 2.505176 -1.241118 -0.399602 14 1 0 2.181109 0.333017 -1.148205 15 6 0 0.245381 -1.605784 1.016887 16 1 0 -0.815280 -1.782804 1.165727 17 1 0 0.737094 -2.548828 0.783506 18 1 0 0.679609 -1.227974 1.938383 19 8 0 -2.402786 -0.398413 -0.030726 20 1 0 -3.180483 0.139077 -0.216735 21 1 0 -2.282340 -0.961128 -0.805231 22 8 0 0.002399 -1.224537 -1.371549 23 1 0 0.493241 -2.034833 -1.543697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478079 0.000000 3 C 1.464771 2.553307 0.000000 4 H 2.122708 3.394294 1.087557 0.000000 5 H 2.048443 3.091178 1.096692 1.756157 0.000000 6 H 2.144800 2.679642 1.084576 1.795670 1.753890 7 C 1.465623 2.553270 2.515976 2.628566 2.960637 8 H 2.141593 2.669673 3.453544 3.680179 3.868801 9 H 2.096639 3.348941 2.747549 2.740587 2.826965 10 H 2.072772 3.176256 2.737319 2.452692 3.406860 11 C 2.346624 1.574228 3.141653 3.674025 4.030146 12 H 2.622180 2.225179 2.882167 3.300097 3.870568 13 H 3.287799 2.138157 4.098915 4.717332 4.908496 14 H 2.590981 2.214205 3.545238 3.829890 4.479734 15 C 2.552795 1.529072 2.997034 4.033988 3.248404 16 H 2.834134 2.160005 3.194066 4.276953 3.070548 17 H 3.452473 2.134153 4.036204 5.037640 4.336873 18 H 2.864107 2.186280 2.796002 3.778033 3.125208 19 O 2.525590 2.880197 3.109678 3.901602 2.594787 20 H 3.110491 3.729396 3.556936 4.161810 2.890385 21 H 2.828237 2.836835 3.750909 4.545854 3.429503 22 O 2.347478 1.415909 3.701797 4.463006 4.056029 23 H 3.183909 1.954682 4.461170 5.257265 4.856676 6 7 8 9 10 6 H 0.000000 7 C 3.418244 0.000000 8 H 4.251032 1.081895 0.000000 9 H 3.795673 1.091210 1.791665 0.000000 10 H 3.569125 1.096932 1.792741 1.731689 0.000000 11 C 3.020256 3.140117 3.236426 4.150791 3.263649 12 H 2.487512 3.578830 3.946554 4.501251 3.502107 13 H 3.834204 4.086743 3.995248 5.098991 4.284203 14 H 3.669095 2.847250 2.790416 3.931940 2.752359 15 C 2.695956 3.880282 4.098801 4.467420 4.532250 16 H 3.072161 4.073649 4.306247 4.421764 4.886870 17 H 3.664907 4.658545 4.679605 5.338757 5.297665 18 H 2.126869 4.311057 4.733033 4.876279 4.778353 19 O 3.740240 2.990934 3.229157 2.785937 4.018988 20 H 4.327834 3.237997 3.509854 2.704571 4.229908 21 H 4.344738 3.113363 3.016477 3.073126 4.202564 22 O 4.029183 2.757762 2.322205 3.493237 3.573238 23 H 4.617371 3.661551 3.147904 4.445632 4.384973 11 12 13 14 15 11 C 0.000000 12 H 1.086465 0.000000 13 H 1.089752 1.766401 0.000000 14 H 1.086381 1.781684 1.772943 0.000000 15 C 2.540560 2.811177 2.691858 3.491936 0.000000 16 H 3.490706 3.786415 3.710675 4.336972 1.085583 17 H 2.793614 3.195966 2.497191 3.757887 1.088843 18 H 2.740707 2.571803 2.966318 3.770706 1.086486 19 O 4.400832 4.849693 4.993427 4.774500 3.093223 20 H 5.188230 5.609693 5.853640 5.445358 4.037685 21 H 4.356661 4.997593 4.812821 4.659916 3.181991 22 O 2.453739 3.400847 2.684930 2.687496 2.430847 23 H 2.624906 3.627528 2.446798 2.934625 2.608084 16 17 18 19 20 16 H 0.000000 17 H 1.772780 0.000000 18 H 1.771871 1.755477 0.000000 19 O 2.422440 3.891800 3.750563 0.000000 20 H 3.346493 4.855175 4.627491 0.963487 0.000000 21 H 2.590771 3.763225 4.046205 0.964890 1.537348 22 O 2.723607 2.633968 3.378503 2.874927 3.650175 23 H 3.019391 2.395731 3.579195 3.654302 4.470230 21 22 23 21 H 0.000000 22 O 2.368572 0.000000 23 H 3.066272 0.962881 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0255666 1.6991760 1.5058149 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.4634158453 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 441.4278668476 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.38D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001116 -0.000369 -0.000029 Rot= 1.000000 -0.000017 0.000110 -0.000146 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6949452. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1491 739. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 390 115. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -388.119207517 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20977956D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16732 -19.15987 -10.32438 -10.29023 -10.21426 Alpha occ. eigenvalues -- -10.21090 -10.20778 -10.18895 -1.07564 -1.04303 Alpha occ. eigenvalues -- -0.89453 -0.80341 -0.75837 -0.72705 -0.68273 Alpha occ. eigenvalues -- -0.58420 -0.56527 -0.53548 -0.52727 -0.50651 Alpha occ. eigenvalues -- -0.47885 -0.46110 -0.45362 -0.44187 -0.43329 Alpha occ. eigenvalues -- -0.42847 -0.42232 -0.41724 -0.39895 -0.39560 Alpha occ. eigenvalues -- -0.37118 -0.34875 -0.32297 Alpha virt. eigenvalues -- -0.14116 -0.00047 0.03007 0.04485 0.05662 Alpha virt. eigenvalues -- 0.06480 0.07301 0.08173 0.08322 0.10036 Alpha virt. eigenvalues -- 0.10461 0.11110 0.11659 0.12339 0.12845 Alpha virt. eigenvalues -- 0.13709 0.14298 0.14399 0.15098 0.17183 Alpha virt. eigenvalues -- 0.17973 0.19373 0.20424 0.21709 0.22365 Alpha virt. eigenvalues -- 0.24384 0.24652 0.26674 0.28100 0.29366 Alpha virt. eigenvalues -- 0.30384 0.31532 0.32580 0.33476 0.35061 Alpha virt. eigenvalues -- 0.35572 0.37640 0.38473 0.38540 0.39565 Alpha virt. eigenvalues -- 0.40164 0.40447 0.41251 0.42009 0.42105 Alpha virt. eigenvalues -- 0.43591 0.43728 0.44482 0.44738 0.45552 Alpha virt. eigenvalues -- 0.46076 0.46541 0.47519 0.48882 0.49255 Alpha virt. eigenvalues -- 0.49839 0.50505 0.52631 0.53052 0.53974 Alpha virt. eigenvalues -- 0.55340 0.56335 0.58672 0.61520 0.61696 Alpha virt. eigenvalues -- 0.64618 0.66521 0.68624 0.69111 0.70489 Alpha virt. eigenvalues -- 0.71978 0.74097 0.75292 0.76895 0.79122 Alpha virt. eigenvalues -- 0.79672 0.81081 0.82267 0.85197 0.86251 Alpha virt. eigenvalues -- 0.87137 0.88101 0.89771 0.90180 0.91055 Alpha virt. eigenvalues -- 0.92220 0.93605 0.95622 0.95993 0.96452 Alpha virt. eigenvalues -- 0.97867 0.99048 1.01066 1.01430 1.01976 Alpha virt. eigenvalues -- 1.04420 1.06281 1.07453 1.08016 1.08678 Alpha virt. eigenvalues -- 1.11438 1.12483 1.13508 1.14496 1.15596 Alpha virt. eigenvalues -- 1.16093 1.18223 1.19161 1.19491 1.22441 Alpha virt. eigenvalues -- 1.22705 1.23704 1.25953 1.26636 1.27482 Alpha virt. eigenvalues -- 1.28991 1.31848 1.32434 1.32862 1.33887 Alpha virt. eigenvalues -- 1.36039 1.36693 1.38600 1.38700 1.40237 Alpha virt. eigenvalues -- 1.42194 1.43233 1.44673 1.45386 1.47082 Alpha virt. eigenvalues -- 1.47452 1.47607 1.49626 1.50957 1.51088 Alpha virt. eigenvalues -- 1.51880 1.53672 1.53766 1.55440 1.56233 Alpha virt. eigenvalues -- 1.56743 1.58874 1.60790 1.62829 1.63443 Alpha virt. eigenvalues -- 1.66795 1.68004 1.69327 1.75623 1.77333 Alpha virt. eigenvalues -- 1.78513 1.83008 1.84514 1.86334 1.89053 Alpha virt. eigenvalues -- 1.90378 1.93030 1.94779 1.97327 1.98485 Alpha virt. eigenvalues -- 2.00699 2.03117 2.04675 2.06729 2.07771 Alpha virt. eigenvalues -- 2.10820 2.12736 2.13955 2.18009 2.22000 Alpha virt. eigenvalues -- 2.23842 2.27841 2.29122 2.32073 2.33226 Alpha virt. eigenvalues -- 2.40977 2.42478 2.44258 2.44942 2.46784 Alpha virt. eigenvalues -- 2.48771 2.51272 2.53105 2.54029 2.58113 Alpha virt. eigenvalues -- 2.58436 2.60373 2.62514 2.65189 2.66561 Alpha virt. eigenvalues -- 2.68964 2.69612 2.71649 2.72441 2.73546 Alpha virt. eigenvalues -- 2.74833 2.75161 2.76287 2.78821 2.79290 Alpha virt. eigenvalues -- 2.81968 2.82433 2.83290 2.85066 2.85993 Alpha virt. eigenvalues -- 2.87185 2.90014 2.90523 2.92064 2.96250 Alpha virt. eigenvalues -- 2.97203 2.97491 2.98682 2.99906 3.00711 Alpha virt. eigenvalues -- 3.01345 3.01753 3.03967 3.04833 3.06626 Alpha virt. eigenvalues -- 3.07710 3.08352 3.08853 3.11704 3.12570 Alpha virt. eigenvalues -- 3.14352 3.14767 3.16416 3.18636 3.20144 Alpha virt. eigenvalues -- 3.21497 3.22106 3.23430 3.24798 3.26323 Alpha virt. eigenvalues -- 3.28361 3.28506 3.30516 3.31316 3.32752 Alpha virt. eigenvalues -- 3.32894 3.34028 3.34757 3.35400 3.36481 Alpha virt. eigenvalues -- 3.37935 3.39659 3.40521 3.41611 3.42796 Alpha virt. eigenvalues -- 3.43399 3.45182 3.45697 3.46913 3.48911 Alpha virt. eigenvalues -- 3.50264 3.51087 3.51817 3.54073 3.55317 Alpha virt. eigenvalues -- 3.56741 3.57709 3.59144 3.59914 3.62352 Alpha virt. eigenvalues -- 3.63293 3.65560 3.67113 3.68491 3.70652 Alpha virt. eigenvalues -- 3.71286 3.72128 3.72382 3.73228 3.77422 Alpha virt. eigenvalues -- 3.78129 3.81339 3.81847 3.83349 3.84183 Alpha virt. eigenvalues -- 3.87247 3.87553 3.88526 3.89808 3.91169 Alpha virt. eigenvalues -- 3.93177 3.93767 3.94714 3.96778 3.97884 Alpha virt. eigenvalues -- 3.99845 4.00697 4.01154 4.02878 4.03790 Alpha virt. eigenvalues -- 4.04928 4.05201 4.05940 4.08187 4.08778 Alpha virt. eigenvalues -- 4.09274 4.09948 4.11298 4.11919 4.12753 Alpha virt. eigenvalues -- 4.13382 4.13910 4.15289 4.15910 4.17025 Alpha virt. eigenvalues -- 4.17639 4.18835 4.20859 4.21550 4.22752 Alpha virt. eigenvalues -- 4.23511 4.24169 4.28249 4.30156 4.31662 Alpha virt. eigenvalues -- 4.32256 4.36431 4.39628 4.39979 4.41688 Alpha virt. eigenvalues -- 4.42827 4.45236 4.47186 4.47768 4.52078 Alpha virt. eigenvalues -- 4.52440 4.54701 4.56554 4.58973 4.60766 Alpha virt. eigenvalues -- 4.63242 4.64414 4.64975 4.65528 4.66865 Alpha virt. eigenvalues -- 4.70165 4.71229 4.72605 4.73167 4.74392 Alpha virt. eigenvalues -- 4.75938 4.77383 4.77801 4.81102 4.81771 Alpha virt. eigenvalues -- 4.85422 4.89716 4.98204 5.03943 5.06580 Alpha virt. eigenvalues -- 5.07339 5.08777 5.09191 5.09813 5.13357 Alpha virt. eigenvalues -- 5.15881 5.17878 5.19187 5.21277 5.22260 Alpha virt. eigenvalues -- 5.24388 5.26636 5.27932 5.28790 5.31083 Alpha virt. eigenvalues -- 5.32714 5.33545 5.34013 5.35783 5.37265 Alpha virt. eigenvalues -- 5.38121 5.39064 5.40351 5.41787 5.44710 Alpha virt. eigenvalues -- 5.47638 5.48028 5.52299 5.54240 5.55517 Alpha virt. eigenvalues -- 5.58745 5.61076 5.61863 5.63149 5.63653 Alpha virt. eigenvalues -- 5.65809 5.66423 5.68213 5.71710 5.74768 Alpha virt. eigenvalues -- 5.78812 5.91021 6.03869 6.10515 6.40604 Alpha virt. eigenvalues -- 6.45413 6.48457 6.55407 6.57116 6.61833 Alpha virt. eigenvalues -- 6.68474 6.72529 6.73701 6.77412 6.89811 Alpha virt. eigenvalues -- 6.94345 7.07209 7.37343 7.38371 7.39500 Alpha virt. eigenvalues -- 7.48299 7.71321 22.75407 22.81025 23.54844 Alpha virt. eigenvalues -- 23.59492 23.75873 23.78603 43.79723 44.31502 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.246407 0.269816 0.291939 -0.025729 -0.021104 -0.043015 2 C 0.269816 4.747517 -0.026406 0.003072 -0.002943 0.009186 3 C 0.291939 -0.026406 4.809888 0.405320 0.386428 0.425707 4 H -0.025729 0.003072 0.405320 0.512622 -0.009754 -0.018410 5 H -0.021104 -0.002943 0.386428 -0.009754 0.495122 -0.011371 6 H -0.043015 0.009186 0.425707 -0.018410 -0.011371 0.520112 7 C 0.278908 -0.030675 -0.036332 -0.003156 -0.006753 0.004473 8 H -0.034776 -0.006301 0.004263 0.000066 -0.000188 -0.000179 9 H -0.027968 0.005455 -0.004425 0.000421 -0.001424 0.000265 10 H -0.025587 -0.002392 -0.007139 -0.000205 0.001105 -0.000142 11 C -0.020929 0.306603 -0.008134 -0.001148 0.001670 -0.003105 12 H -0.004244 -0.025771 -0.006406 0.000121 0.000074 0.000394 13 H 0.011225 -0.032051 0.000442 0.000054 -0.000044 -0.000004 14 H -0.003211 -0.035143 0.001134 0.000051 -0.000075 0.000118 15 C -0.051202 0.322708 -0.006032 0.000324 -0.001169 -0.006919 16 H -0.004442 -0.037689 -0.002217 -0.000051 0.000614 0.000057 17 H 0.014108 -0.030698 0.000251 0.000015 0.000032 0.000123 18 H -0.014265 -0.014925 -0.001414 0.000176 0.000202 -0.001248 19 O 0.003275 0.021020 -0.017285 0.000594 0.007602 0.000617 20 H -0.000806 -0.004437 0.001232 -0.000062 -0.000853 -0.000037 21 H -0.005857 -0.009292 0.003071 -0.000110 -0.000506 -0.000063 22 O -0.080548 0.256077 0.000381 -0.000104 0.000038 0.000049 23 H 0.007540 -0.023413 -0.000535 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.278908 -0.034776 -0.027968 -0.025587 -0.020929 -0.004244 2 C -0.030675 -0.006301 0.005455 -0.002392 0.306603 -0.025771 3 C -0.036332 0.004263 -0.004425 -0.007139 -0.008134 -0.006406 4 H -0.003156 0.000066 0.000421 -0.000205 -0.001148 0.000121 5 H -0.006753 -0.000188 -0.001424 0.001105 0.001670 0.000074 6 H 0.004473 -0.000179 0.000265 -0.000142 -0.003105 0.000394 7 C 4.820165 0.424149 0.398850 0.387011 -0.001866 0.002842 8 H 0.424149 0.505399 -0.015715 -0.016791 -0.000675 0.000081 9 H 0.398850 -0.015715 0.503448 -0.007760 0.000645 -0.000043 10 H 0.387011 -0.016791 -0.007760 0.515797 -0.001061 0.000115 11 C -0.001866 -0.000675 0.000645 -0.001061 4.895854 0.404469 12 H 0.002842 0.000081 -0.000043 0.000115 0.404469 0.535384 13 H -0.000447 -0.000170 -0.000008 0.000085 0.394826 -0.016310 14 H -0.003876 0.001150 0.000134 -0.001052 0.414005 -0.010930 15 C 0.004033 0.000936 -0.000180 -0.000025 -0.029809 -0.005669 16 H 0.000409 0.000053 0.000005 -0.000100 0.006246 -0.000160 17 H -0.000570 -0.000044 0.000016 0.000013 -0.009888 0.000544 18 H -0.000612 -0.000137 -0.000009 -0.000050 -0.007055 -0.000889 19 O 0.008226 -0.002216 0.001312 0.002316 0.001868 -0.000030 20 H 0.001475 -0.000052 0.000308 -0.000009 -0.000102 0.000001 21 H 0.001225 0.000096 -0.000378 -0.000048 0.000073 -0.000051 22 O -0.014403 0.018582 -0.000020 0.000969 -0.033233 0.004677 23 H 0.001197 -0.001303 0.000027 -0.000017 -0.005825 0.000328 13 14 15 16 17 18 1 C 0.011225 -0.003211 -0.051202 -0.004442 0.014108 -0.014265 2 C -0.032051 -0.035143 0.322708 -0.037689 -0.030698 -0.014925 3 C 0.000442 0.001134 -0.006032 -0.002217 0.000251 -0.001414 4 H 0.000054 0.000051 0.000324 -0.000051 0.000015 0.000176 5 H -0.000044 -0.000075 -0.001169 0.000614 0.000032 0.000202 6 H -0.000004 0.000118 -0.006919 0.000057 0.000123 -0.001248 7 C -0.000447 -0.003876 0.004033 0.000409 -0.000570 -0.000612 8 H -0.000170 0.001150 0.000936 0.000053 -0.000044 -0.000137 9 H -0.000008 0.000134 -0.000180 0.000005 0.000016 -0.000009 10 H 0.000085 -0.001052 -0.000025 -0.000100 0.000013 -0.000050 11 C 0.394826 0.414005 -0.029809 0.006246 -0.009888 -0.007055 12 H -0.016310 -0.010930 -0.005669 -0.000160 0.000544 -0.000889 13 H 0.548205 -0.018419 -0.011693 0.000078 0.003001 0.000590 14 H -0.018419 0.509800 0.006878 -0.000279 0.000005 -0.000287 15 C -0.011693 0.006878 4.890522 0.410322 0.398309 0.397090 16 H 0.000078 -0.000279 0.410322 0.531462 -0.017704 -0.015806 17 H 0.003001 0.000005 0.398309 -0.017704 0.556863 -0.018475 18 H 0.000590 -0.000287 0.397090 -0.015806 -0.018475 0.578603 19 O -0.000034 -0.000079 -0.028363 0.019271 0.000602 0.000443 20 H 0.000003 0.000002 0.002301 -0.000942 -0.000029 -0.000030 21 H -0.000007 0.000000 0.003772 -0.001735 -0.000223 0.000080 22 O -0.002014 0.002865 -0.022945 -0.000337 -0.002875 0.005713 23 H 0.003256 -0.000534 -0.005213 -0.000620 0.003026 0.000332 19 20 21 22 23 1 C 0.003275 -0.000806 -0.005857 -0.080548 0.007540 2 C 0.021020 -0.004437 -0.009292 0.256077 -0.023413 3 C -0.017285 0.001232 0.003071 0.000381 -0.000535 4 H 0.000594 -0.000062 -0.000110 -0.000104 0.000024 5 H 0.007602 -0.000853 -0.000506 0.000038 0.000004 6 H 0.000617 -0.000037 -0.000063 0.000049 -0.000022 7 C 0.008226 0.001475 0.001225 -0.014403 0.001197 8 H -0.002216 -0.000052 0.000096 0.018582 -0.001303 9 H 0.001312 0.000308 -0.000378 -0.000020 0.000027 10 H 0.002316 -0.000009 -0.000048 0.000969 -0.000017 11 C 0.001868 -0.000102 0.000073 -0.033233 -0.005825 12 H -0.000030 0.000001 -0.000051 0.004677 0.000328 13 H -0.000034 0.000003 -0.000007 -0.002014 0.003256 14 H -0.000079 0.000002 0.000000 0.002865 -0.000534 15 C -0.028363 0.002301 0.003772 -0.022945 -0.005213 16 H 0.019271 -0.000942 -0.001735 -0.000337 -0.000620 17 H 0.000602 -0.000029 -0.000223 -0.002875 0.003026 18 H 0.000443 -0.000030 0.000080 0.005713 0.000332 19 O 7.781823 0.306641 0.298323 -0.013014 0.000406 20 H 0.306641 0.479294 -0.010168 0.000421 0.000009 21 H 0.298323 -0.010168 0.464930 0.019283 -0.000844 22 O -0.013014 0.000421 0.019283 7.919048 0.326732 23 H 0.000406 0.000009 -0.000844 0.326732 0.478947 Mulliken charges: 1 1 C 0.240463 2 C 0.340683 3 C -0.213732 4 H 0.135870 5 H 0.163292 6 H 0.123414 7 C -0.234272 8 H 0.123772 9 H 0.147044 10 H 0.154969 11 C -0.303429 12 H 0.121475 13 H 0.119436 14 H 0.137745 15 C -0.267976 16 H 0.113566 17 H 0.103601 18 H 0.091973 19 O -0.393318 20 H 0.225843 21 H 0.238427 22 O -0.385340 23 H 0.216495 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240463 2 C 0.340683 3 C 0.208844 7 C 0.191513 11 C 0.075228 15 C 0.041163 19 O 0.070951 22 O -0.168845 Electronic spatial extent (au): = 1059.5907 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4098 Y= 1.8354 Z= -0.6767 Tot= 1.9987 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9967 YY= -35.7127 ZZ= -43.9893 XY= -5.3596 XZ= 2.4802 YZ= 2.3387 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2362 YY= 2.5202 ZZ= -5.7564 XY= -5.3596 XZ= 2.4802 YZ= 2.3387 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6568 YYY= 8.6454 ZZZ= 12.6728 XYY= 5.1772 XXY= 7.1098 XXZ= -8.1557 XZZ= 2.0281 YZZ= 5.6630 YYZ= -5.3910 XYZ= -0.0058 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.9328 YYYY= -401.8994 ZZZZ= -326.1164 XXXY= 4.5016 XXXZ= 24.8182 YYYX= 14.4090 YYYZ= 21.9572 ZZZX= 0.1091 ZZZY= 11.6224 XXYY= -149.0874 XXZZ= -130.9342 YYZZ= -113.4998 XXYZ= 10.7820 YYXZ= -4.3682 ZZXY= 5.8343 N-N= 4.414278668476D+02 E-N=-1.776058481402D+03 KE= 3.860671539669D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.684 -6.801 119.975 -0.891 2.094 112.781 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32406. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325200 -0.000081400 0.000000832 2 6 -0.000003747 -0.000003973 0.000011470 3 6 -0.000226591 -0.000068941 0.000102772 4 1 -0.000441973 -0.000059864 -0.000025046 5 1 -0.000043242 -0.000266082 0.000277492 6 1 0.000031735 0.000124619 -0.000134597 7 6 -0.000266741 0.000323920 -0.000001795 8 1 -0.000750641 -0.000012423 0.000175399 9 1 0.000564512 0.000607331 0.000214301 10 1 0.000267949 -0.000858746 -0.000230962 11 6 -0.000067574 -0.000019875 -0.000036847 12 1 -0.000068504 0.000059712 -0.000075847 13 1 -0.000006023 0.000022484 0.000009468 14 1 -0.000103295 -0.000048580 -0.000066720 15 6 0.000025212 -0.000000970 0.000032234 16 1 0.000040411 -0.000054442 0.000072810 17 1 0.000062550 0.000010295 0.000053228 18 1 0.000026201 0.000037499 0.000018504 19 8 0.000362282 0.000160600 -0.000130681 20 1 0.000553606 0.000229354 -0.000294407 21 1 0.000413927 0.000015988 -0.000017384 22 8 -0.000040948 -0.000070350 0.000022850 23 1 -0.000003907 -0.000046156 0.000022926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000858746 RMS 0.000234381 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt103 Step number 1 out of a maximum of 40 Point Number: 33 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 3.29412 # OF POINTS ALONG THE PATH = 103 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.134244 0.692120 -0.025063 2 6 0 0.462451 -0.654788 -0.159908 3 6 0 -0.196963 1.345339 1.285051 4 1 0 -0.014984 2.414891 1.209213 5 1 0 -1.231394 1.218565 1.625487 6 1 0 0.441800 0.885787 2.031566 7 6 0 -0.421950 1.496251 -1.216243 8 1 0 -0.377130 0.933885 -2.139397 9 1 0 -1.388795 1.987704 -1.099370 10 1 0 0.306394 2.317057 -1.229291 11 6 0 1.987611 -0.288990 -0.279174 12 1 0 2.364301 0.197553 0.616325 13 1 0 2.504966 -1.240557 -0.399215 14 1 0 2.178031 0.331653 -1.150256 15 6 0 0.246137 -1.605953 1.017833 16 1 0 -0.814107 -1.784449 1.167783 17 1 0 0.738933 -2.548550 0.784946 18 1 0 0.680387 -1.226918 1.938854 19 8 0 -2.390751 -0.393974 -0.034136 20 1 0 -3.164954 0.146951 -0.225236 21 1 0 -2.270043 -0.960767 -0.805824 22 8 0 0.001180 -1.226599 -1.370915 23 1 0 0.493123 -2.036212 -1.543030 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479320 0.000000 3 C 1.465273 2.554063 0.000000 4 H 2.122640 3.394903 1.087571 0.000000 5 H 2.050657 3.092927 1.096364 1.756170 0.000000 6 H 2.144541 2.678871 1.084662 1.795293 1.753630 7 C 1.465712 2.554403 2.515922 2.625330 2.967783 8 H 2.141928 2.673416 3.453780 3.679364 3.871067 9 H 2.099184 3.360426 2.741999 2.720184 2.835700 10 H 2.069963 3.162245 2.742174 2.461536 3.423628 11 C 2.351471 1.572942 3.144868 3.679220 4.032672 12 H 2.626538 2.223973 2.885253 3.305920 3.871679 13 H 3.292516 2.138285 4.101711 4.722234 4.909897 14 H 2.596654 2.212933 3.549490 3.836182 4.485035 15 C 2.552148 1.529242 2.996309 4.033856 3.245033 16 H 2.831694 2.160671 3.192208 4.274901 3.066222 17 H 3.452607 2.134368 4.035886 5.038268 4.333573 18 H 2.864140 2.186236 2.795301 3.778716 3.119855 19 O 2.504298 2.867857 3.094862 3.883286 2.588193 20 H 3.085852 3.715524 3.539219 4.138057 2.883087 21 H 2.811273 2.824421 3.739992 4.532189 3.426303 22 O 2.347581 1.416431 3.702469 4.462933 4.059124 23 H 3.184589 1.955070 4.461966 5.257883 4.858707 6 7 8 9 10 6 H 0.000000 7 C 3.415698 0.000000 8 H 4.250869 1.081886 0.000000 9 H 3.790522 1.090860 1.793226 0.000000 10 H 3.563713 1.097441 1.791275 1.731768 0.000000 11 C 3.018137 3.141841 3.247746 4.154055 3.243562 12 H 2.484468 3.578843 3.956215 4.498220 3.483329 13 H 3.832321 4.089559 4.007856 5.106199 4.263726 14 H 3.666818 2.849657 2.805340 3.932855 2.729670 15 C 2.697166 3.880864 4.099676 4.479946 4.521416 16 H 3.074669 4.074354 4.303223 4.438399 4.880967 17 H 3.665654 4.659702 4.682385 5.353081 5.283784 18 H 2.128155 4.311083 4.734928 4.883248 4.768309 19 O 3.732058 2.974308 3.201563 2.794822 4.006579 20 H 4.318299 3.213531 3.472066 2.703188 4.215181 21 H 4.337584 3.101746 2.991862 3.091318 4.190642 22 O 4.029044 2.759868 2.324085 3.512479 3.559594 23 H 4.617190 3.663665 3.151899 4.464342 4.368552 11 12 13 14 15 11 C 0.000000 12 H 1.086525 0.000000 13 H 1.089746 1.766144 0.000000 14 H 1.086390 1.781429 1.772793 0.000000 15 C 2.539557 2.810776 2.691440 3.491010 0.000000 16 H 3.489944 3.786122 3.710465 4.336368 1.085570 17 H 2.792339 3.195518 2.496389 3.756539 1.088841 18 H 2.740108 2.571724 2.965778 3.770237 1.086517 19 O 4.386470 4.835652 4.981770 4.758785 3.086861 20 H 5.171255 5.593161 5.839815 5.425613 4.031554 21 H 4.342379 4.984110 4.800450 4.644819 3.173823 22 O 2.452941 3.400246 2.685767 2.686173 2.431055 23 H 2.623664 3.626820 2.447222 2.932571 2.608476 16 17 18 19 20 16 H 0.000000 17 H 1.772667 0.000000 18 H 1.771696 1.755461 0.000000 19 O 2.421536 3.886903 3.744112 0.000000 20 H 3.346235 4.850415 4.621412 0.963592 0.000000 21 H 2.587146 3.755735 4.038457 0.965053 1.537851 22 O 2.724128 2.634306 3.378741 2.863839 3.636429 23 H 3.020056 2.396327 3.579600 3.645604 4.459182 21 22 23 21 H 0.000000 22 O 2.355513 0.000000 23 H 3.055345 0.962863 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0316829 1.7016011 1.5111544 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 441.8032723146 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 441.7676720013 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15700 LenP2D= 32419. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.40D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001091 -0.000327 -0.000048 Rot= 1.000000 -0.000034 0.000116 -0.000148 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6858432. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.34D-15 for 1508 1361. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1282 450. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -388.119394938 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22178301D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16716 -19.16121 -10.32444 -10.28993 -10.21405 Alpha occ. eigenvalues -- -10.21091 -10.20722 -10.18879 -1.07542 -1.04414 Alpha occ. eigenvalues -- -0.89413 -0.80323 -0.75817 -0.72678 -0.68252 Alpha occ. eigenvalues -- -0.58398 -0.56637 -0.53531 -0.52708 -0.50646 Alpha occ. eigenvalues -- -0.47860 -0.46123 -0.45349 -0.44191 -0.43322 Alpha occ. eigenvalues -- -0.42855 -0.42212 -0.41741 -0.39872 -0.39552 Alpha occ. eigenvalues -- -0.37118 -0.34974 -0.32283 Alpha virt. eigenvalues -- -0.14068 -0.00049 0.03012 0.04485 0.05659 Alpha virt. eigenvalues -- 0.06483 0.07307 0.08175 0.08312 0.10077 Alpha virt. eigenvalues -- 0.10417 0.11090 0.11675 0.12330 0.12845 Alpha virt. eigenvalues -- 0.13703 0.14343 0.14397 0.15097 0.17229 Alpha virt. eigenvalues -- 0.17952 0.19359 0.20494 0.21748 0.22433 Alpha virt. eigenvalues -- 0.24425 0.24693 0.26604 0.28076 0.29358 Alpha virt. eigenvalues -- 0.30402 0.31535 0.32583 0.33542 0.35077 Alpha virt. eigenvalues -- 0.35594 0.37649 0.38484 0.38566 0.39531 Alpha virt. eigenvalues -- 0.40159 0.40362 0.41206 0.42019 0.42109 Alpha virt. eigenvalues -- 0.43603 0.43699 0.44468 0.44767 0.45572 Alpha virt. eigenvalues -- 0.46061 0.46509 0.47463 0.48884 0.49311 Alpha virt. eigenvalues -- 0.49849 0.50531 0.52510 0.53088 0.54072 Alpha virt. eigenvalues -- 0.55262 0.56407 0.58675 0.61562 0.61774 Alpha virt. eigenvalues -- 0.64727 0.66577 0.68615 0.69207 0.70607 Alpha virt. eigenvalues -- 0.72057 0.74198 0.75243 0.76848 0.79184 Alpha virt. eigenvalues -- 0.79745 0.81185 0.82489 0.85147 0.86400 Alpha virt. eigenvalues -- 0.87240 0.88252 0.89806 0.90218 0.91152 Alpha virt. eigenvalues -- 0.92151 0.93598 0.95564 0.96002 0.96455 Alpha virt. eigenvalues -- 0.97874 0.99042 1.01050 1.01398 1.02002 Alpha virt. eigenvalues -- 1.04453 1.06239 1.07429 1.08034 1.08770 Alpha virt. eigenvalues -- 1.11451 1.12633 1.13544 1.14641 1.15708 Alpha virt. eigenvalues -- 1.16103 1.18346 1.19266 1.19457 1.22345 Alpha virt. eigenvalues -- 1.22735 1.23837 1.25981 1.26746 1.27567 Alpha virt. eigenvalues -- 1.29012 1.31937 1.32500 1.32853 1.33850 Alpha virt. eigenvalues -- 1.36047 1.36797 1.38547 1.38667 1.40092 Alpha virt. eigenvalues -- 1.42133 1.43278 1.44863 1.45516 1.47045 Alpha virt. eigenvalues -- 1.47580 1.47666 1.49696 1.50961 1.51182 Alpha virt. eigenvalues -- 1.51824 1.53620 1.53738 1.55495 1.56366 Alpha virt. eigenvalues -- 1.56817 1.59029 1.60841 1.62843 1.63366 Alpha virt. eigenvalues -- 1.66893 1.67860 1.69077 1.75585 1.77218 Alpha virt. eigenvalues -- 1.78423 1.83089 1.84538 1.86423 1.89061 Alpha virt. eigenvalues -- 1.90280 1.93206 1.94712 1.97503 1.98447 Alpha virt. eigenvalues -- 2.00898 2.03064 2.04855 2.06719 2.07800 Alpha virt. eigenvalues -- 2.10868 2.12755 2.14030 2.18152 2.22103 Alpha virt. eigenvalues -- 2.23726 2.27604 2.29122 2.32199 2.33386 Alpha virt. eigenvalues -- 2.41164 2.42573 2.44209 2.45099 2.46902 Alpha virt. eigenvalues -- 2.48866 2.51215 2.53165 2.53969 2.58006 Alpha virt. eigenvalues -- 2.58594 2.60158 2.62706 2.65359 2.66527 Alpha virt. eigenvalues -- 2.69050 2.69592 2.71803 2.72440 2.73553 Alpha virt. eigenvalues -- 2.75040 2.75553 2.76271 2.78761 2.79356 Alpha virt. eigenvalues -- 2.82073 2.82419 2.83335 2.84999 2.86092 Alpha virt. eigenvalues -- 2.87072 2.89997 2.90536 2.92074 2.96195 Alpha virt. eigenvalues -- 2.97223 2.97599 2.98867 2.99872 3.00714 Alpha virt. eigenvalues -- 3.01283 3.01753 3.03958 3.04913 3.06665 Alpha virt. eigenvalues -- 3.07737 3.08347 3.08925 3.11980 3.12592 Alpha virt. eigenvalues -- 3.14584 3.14853 3.16429 3.18681 3.20062 Alpha virt. eigenvalues -- 3.21549 3.22362 3.23578 3.24797 3.26383 Alpha virt. eigenvalues -- 3.28288 3.28768 3.30501 3.31548 3.32856 Alpha virt. eigenvalues -- 3.32991 3.34018 3.34763 3.35663 3.36302 Alpha virt. eigenvalues -- 3.37855 3.39704 3.40417 3.41752 3.42889 Alpha virt. eigenvalues -- 3.43393 3.45315 3.45825 3.46866 3.49244 Alpha virt. eigenvalues -- 3.50321 3.51026 3.51798 3.54288 3.55255 Alpha virt. eigenvalues -- 3.56821 3.57763 3.59141 3.59923 3.62331 Alpha virt. eigenvalues -- 3.63474 3.65577 3.67023 3.68662 3.70611 Alpha virt. eigenvalues -- 3.71390 3.72179 3.72335 3.73373 3.77520 Alpha virt. eigenvalues -- 3.78153 3.81260 3.81879 3.83641 3.84054 Alpha virt. eigenvalues -- 3.87200 3.87439 3.88648 3.89901 3.91242 Alpha virt. eigenvalues -- 3.93412 3.93739 3.94904 3.96740 3.97873 Alpha virt. eigenvalues -- 3.99930 4.00717 4.01137 4.02916 4.03909 Alpha virt. eigenvalues -- 4.04976 4.05260 4.05970 4.08263 4.08779 Alpha virt. eigenvalues -- 4.09356 4.10029 4.11430 4.12101 4.12738 Alpha virt. eigenvalues -- 4.13256 4.14004 4.15203 4.16076 4.17096 Alpha virt. eigenvalues -- 4.17672 4.18958 4.20853 4.21671 4.22869 Alpha virt. eigenvalues -- 4.23519 4.24219 4.28280 4.30337 4.31753 Alpha virt. eigenvalues -- 4.32375 4.36473 4.39622 4.39967 4.41813 Alpha virt. eigenvalues -- 4.42923 4.45376 4.47192 4.47903 4.51916 Alpha virt. eigenvalues -- 4.52547 4.54643 4.56741 4.59116 4.60715 Alpha virt. eigenvalues -- 4.63259 4.64545 4.65081 4.65613 4.66887 Alpha virt. eigenvalues -- 4.69943 4.71281 4.72632 4.73253 4.74502 Alpha virt. eigenvalues -- 4.76000 4.77419 4.77889 4.81253 4.81711 Alpha virt. eigenvalues -- 4.85375 4.89822 4.98255 5.03987 5.06711 Alpha virt. eigenvalues -- 5.07379 5.08686 5.09164 5.09672 5.13219 Alpha virt. eigenvalues -- 5.15973 5.17875 5.18948 5.21257 5.22216 Alpha virt. eigenvalues -- 5.24497 5.26606 5.27946 5.28817 5.31052 Alpha virt. eigenvalues -- 5.32740 5.33600 5.34205 5.35751 5.37331 Alpha virt. eigenvalues -- 5.38265 5.39145 5.40458 5.41817 5.44852 Alpha virt. eigenvalues -- 5.47754 5.48083 5.52234 5.54297 5.55487 Alpha virt. eigenvalues -- 5.58712 5.61017 5.61832 5.63224 5.63584 Alpha virt. eigenvalues -- 5.65753 5.66410 5.68463 5.71791 5.74817 Alpha virt. eigenvalues -- 5.78776 5.90924 6.03712 6.10446 6.40635 Alpha virt. eigenvalues -- 6.45318 6.48534 6.55754 6.57130 6.61908 Alpha virt. eigenvalues -- 6.68594 6.72525 6.73682 6.77470 6.89975 Alpha virt. eigenvalues -- 6.94441 7.07214 7.37280 7.38320 7.39437 Alpha virt. eigenvalues -- 7.48425 7.71445 22.75475 22.80797 23.54866 Alpha virt. eigenvalues -- 23.59575 23.75871 23.78756 43.80242 44.31651 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.244289 0.271287 0.290357 -0.025913 -0.021129 -0.043211 2 C 0.271287 4.747346 -0.026078 0.003028 -0.003064 0.009487 3 C 0.290357 -0.026078 4.810691 0.405309 0.387003 0.425563 4 H -0.025913 0.003028 0.405309 0.512769 -0.009771 -0.018413 5 H -0.021129 -0.003064 0.387003 -0.009771 0.495303 -0.011410 6 H -0.043211 0.009487 0.425563 -0.018413 -0.011410 0.520177 7 C 0.279426 -0.031292 -0.036092 -0.002918 -0.006741 0.004413 8 H -0.035008 -0.006451 0.004270 0.000069 -0.000198 -0.000177 9 H -0.028046 0.005686 -0.004726 0.000404 -0.001315 0.000270 10 H -0.025154 -0.002842 -0.006729 -0.000340 0.001072 -0.000154 11 C -0.021418 0.307131 -0.007908 -0.001111 0.001640 -0.003139 12 H -0.004268 -0.025844 -0.006385 0.000121 0.000074 0.000398 13 H 0.011138 -0.031926 0.000427 0.000053 -0.000043 -0.000003 14 H -0.003142 -0.035576 0.001111 0.000047 -0.000074 0.000122 15 C -0.050865 0.322332 -0.005842 0.000316 -0.001161 -0.006978 16 H -0.004591 -0.037354 -0.002313 -0.000052 0.000613 0.000072 17 H 0.014033 -0.030715 0.000245 0.000014 0.000033 0.000121 18 H -0.014271 -0.015017 -0.001333 0.000181 0.000187 -0.001235 19 O 0.004280 0.020648 -0.016914 0.000605 0.007241 0.000643 20 H -0.000853 -0.004492 0.001251 -0.000064 -0.000823 -0.000039 21 H -0.006056 -0.009512 0.003110 -0.000112 -0.000474 -0.000066 22 O -0.080515 0.255864 0.000412 -0.000105 0.000038 0.000049 23 H 0.007431 -0.023312 -0.000539 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.279426 -0.035008 -0.028046 -0.025154 -0.021418 -0.004268 2 C -0.031292 -0.006451 0.005686 -0.002842 0.307131 -0.025844 3 C -0.036092 0.004270 -0.004726 -0.006729 -0.007908 -0.006385 4 H -0.002918 0.000069 0.000404 -0.000340 -0.001111 0.000121 5 H -0.006741 -0.000198 -0.001315 0.001072 0.001640 0.000074 6 H 0.004413 -0.000177 0.000270 -0.000154 -0.003139 0.000398 7 C 4.820343 0.424473 0.400255 0.385389 -0.001946 0.002883 8 H 0.424473 0.505026 -0.015896 -0.016561 -0.000559 0.000072 9 H 0.400255 -0.015896 0.503666 -0.007999 0.000601 -0.000042 10 H 0.385389 -0.016561 -0.007999 0.516904 -0.000999 0.000107 11 C -0.001946 -0.000559 0.000601 -0.000999 4.895534 0.404438 12 H 0.002883 0.000072 -0.000042 0.000107 0.404438 0.536186 13 H -0.000437 -0.000175 -0.000006 0.000085 0.394937 -0.016351 14 H -0.003767 0.001131 0.000133 -0.001091 0.414293 -0.011036 15 C 0.003978 0.000932 -0.000208 -0.000011 -0.030209 -0.005728 16 H 0.000430 0.000053 0.000010 -0.000101 0.006270 -0.000160 17 H -0.000566 -0.000045 0.000016 0.000012 -0.009936 0.000541 18 H -0.000628 -0.000136 -0.000009 -0.000050 -0.007059 -0.000871 19 O 0.008359 -0.002205 0.000660 0.002403 0.001938 -0.000030 20 H 0.001549 -0.000056 0.000283 -0.000011 -0.000106 0.000001 21 H 0.001260 0.000121 -0.000387 -0.000050 0.000073 -0.000053 22 O -0.014397 0.018604 0.000001 0.000948 -0.033349 0.004682 23 H 0.001268 -0.001313 0.000026 -0.000019 -0.005724 0.000326 13 14 15 16 17 18 1 C 0.011138 -0.003142 -0.050865 -0.004591 0.014033 -0.014271 2 C -0.031926 -0.035576 0.322332 -0.037354 -0.030715 -0.015017 3 C 0.000427 0.001111 -0.005842 -0.002313 0.000245 -0.001333 4 H 0.000053 0.000047 0.000316 -0.000052 0.000014 0.000181 5 H -0.000043 -0.000074 -0.001161 0.000613 0.000033 0.000187 6 H -0.000003 0.000122 -0.006978 0.000072 0.000121 -0.001235 7 C -0.000437 -0.003767 0.003978 0.000430 -0.000566 -0.000628 8 H -0.000175 0.001131 0.000932 0.000053 -0.000045 -0.000136 9 H -0.000006 0.000133 -0.000208 0.000010 0.000016 -0.000009 10 H 0.000085 -0.001091 -0.000011 -0.000101 0.000012 -0.000050 11 C 0.394937 0.414293 -0.030209 0.006270 -0.009936 -0.007059 12 H -0.016351 -0.011036 -0.005728 -0.000160 0.000541 -0.000871 13 H 0.548664 -0.018509 -0.011675 0.000081 0.003016 0.000578 14 H -0.018509 0.510750 0.006931 -0.000282 0.000004 -0.000291 15 C -0.011675 0.006931 4.891253 0.410528 0.398442 0.397146 16 H 0.000081 -0.000282 0.410528 0.531452 -0.017702 -0.015843 17 H 0.003016 0.000004 0.398442 -0.017702 0.556737 -0.018441 18 H 0.000578 -0.000291 0.397146 -0.015843 -0.018441 0.578576 19 O -0.000036 -0.000083 -0.028361 0.018950 0.000602 0.000448 20 H 0.000003 0.000002 0.002300 -0.000919 -0.000029 -0.000030 21 H -0.000007 -0.000000 0.003791 -0.001698 -0.000223 0.000082 22 O -0.002009 0.002871 -0.023073 -0.000324 -0.002841 0.005717 23 H 0.003241 -0.000546 -0.005276 -0.000613 0.003028 0.000332 19 20 21 22 23 1 C 0.004280 -0.000853 -0.006056 -0.080515 0.007431 2 C 0.020648 -0.004492 -0.009512 0.255864 -0.023312 3 C -0.016914 0.001251 0.003110 0.000412 -0.000539 4 H 0.000605 -0.000064 -0.000112 -0.000105 0.000024 5 H 0.007241 -0.000823 -0.000474 0.000038 0.000004 6 H 0.000643 -0.000039 -0.000066 0.000049 -0.000022 7 C 0.008359 0.001549 0.001260 -0.014397 0.001268 8 H -0.002205 -0.000056 0.000121 0.018604 -0.001313 9 H 0.000660 0.000283 -0.000387 0.000001 0.000026 10 H 0.002403 -0.000011 -0.000050 0.000948 -0.000019 11 C 0.001938 -0.000106 0.000073 -0.033349 -0.005724 12 H -0.000030 0.000001 -0.000053 0.004682 0.000326 13 H -0.000036 0.000003 -0.000007 -0.002009 0.003241 14 H -0.000083 0.000002 -0.000000 0.002871 -0.000546 15 C -0.028361 0.002300 0.003791 -0.023073 -0.005276 16 H 0.018950 -0.000919 -0.001698 -0.000324 -0.000613 17 H 0.000602 -0.000029 -0.000223 -0.002841 0.003028 18 H 0.000448 -0.000030 0.000082 0.005717 0.000332 19 O 7.780093 0.306653 0.298122 -0.013515 0.000422 20 H 0.306653 0.478311 -0.010100 0.000431 0.000010 21 H 0.298122 -0.010100 0.464420 0.019795 -0.000865 22 O -0.013515 0.000431 0.019795 7.919724 0.326803 23 H 0.000422 0.000010 -0.000865 0.326803 0.479147 Mulliken charges: 1 1 C 0.242198 2 C 0.340664 3 C -0.214889 4 H 0.135859 5 H 0.162993 6 H 0.123531 7 C -0.235241 8 H 0.124028 9 H 0.146621 10 H 0.155190 11 C -0.303392 12 H 0.120940 13 H 0.118952 14 H 0.137002 15 C -0.268564 16 H 0.113495 17 H 0.103653 18 H 0.091968 19 O -0.390922 20 H 0.226731 21 H 0.238829 22 O -0.385812 23 H 0.216168 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.242198 2 C 0.340664 3 C 0.207493 7 C 0.190597 11 C 0.073502 15 C 0.040552 19 O 0.074638 22 O -0.169644 Electronic spatial extent (au): = 1057.3185 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4653 Y= 1.8271 Z= -0.6805 Tot= 2.0045 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0263 YY= -35.7439 ZZ= -44.0043 XY= -5.3422 XZ= 2.4751 YZ= 2.3151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2319 YY= 2.5142 ZZ= -5.7461 XY= -5.3422 XZ= 2.4751 YZ= 2.3151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4324 YYY= 8.6087 ZZZ= 12.6760 XYY= 5.1056 XXY= 7.1319 XXZ= -8.1365 XZZ= 1.9982 YZZ= 5.6771 YYZ= -5.4064 XYZ= 0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -367.5109 YYYY= -402.0413 ZZZZ= -326.3898 XXXY= 5.4004 XXXZ= 24.6821 YYYX= 14.9665 YYYZ= 21.8486 ZZZX= 0.0031 ZZZY= 11.5704 XXYY= -148.4340 XXZZ= -130.4963 YYZZ= -113.5728 XXYZ= 10.5868 YYXZ= -4.4869 ZZXY= 6.1076 N-N= 4.417676720013D+02 E-N=-1.776731630088D+03 KE= 3.860661554346D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.939 -6.317 119.851 -0.900 2.018 112.759 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15700 LenP2D= 32419. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000363804 -0.000100297 -0.000001153 2 6 -0.000003516 -0.000003169 0.000010857 3 6 -0.000245852 -0.000078680 0.000104888 4 1 -0.000452747 -0.000064008 -0.000028977 5 1 -0.000065116 -0.000259332 0.000296688 6 1 0.000016277 0.000114708 -0.000137340 7 6 -0.000250836 0.000326115 -0.000000350 8 1 -0.000776755 -0.000012618 0.000171276 9 1 0.000569586 0.000624455 0.000211975 10 1 0.000265043 -0.000896525 -0.000236717 11 6 -0.000073555 -0.000017861 -0.000034678 12 1 -0.000080727 0.000071132 -0.000076873 13 1 -0.000003953 0.000030054 0.000020237 14 1 -0.000109549 -0.000051567 -0.000068536 15 6 0.000026111 -0.000005838 0.000027188 16 1 0.000043061 -0.000065485 0.000070987 17 1 0.000067410 0.000007628 0.000047688 18 1 0.000026426 0.000033076 0.000014220 19 8 0.000412404 0.000181206 -0.000129149 20 1 0.000600687 0.000264531 -0.000293073 21 1 0.000440986 0.000024789 -0.000007860 22 8 -0.000040384 -0.000072619 0.000017969 23 1 -0.000001195 -0.000049695 0.000020733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000896525 RMS 0.000244402 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt104 Step number 1 out of a maximum of 40 Point Number: 34 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 3.39398 # OF POINTS ALONG THE PATH = 104 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.143008 0.689463 -0.024389 2 6 0 0.461762 -0.655256 -0.159719 3 6 0 -0.203770 1.343220 1.286200 4 1 0 -0.027383 2.413575 1.208210 5 1 0 -1.234662 1.211485 1.634277 6 1 0 0.442887 0.888068 2.028734 7 6 0 -0.427410 1.495660 -1.215122 8 1 0 -0.398165 0.931175 -2.137616 9 1 0 -1.381768 2.008894 -1.092702 10 1 0 0.319602 2.299988 -1.235143 11 6 0 1.985392 -0.289210 -0.280153 12 1 0 2.361952 0.199650 0.614217 13 1 0 2.504809 -1.239851 -0.398557 14 1 0 2.174894 0.330261 -1.152279 15 6 0 0.246878 -1.606267 1.018621 16 1 0 -0.812926 -1.786335 1.169713 17 1 0 0.740818 -2.548372 0.786173 18 1 0 0.681139 -1.226041 1.939186 19 8 0 -2.377964 -0.389033 -0.037354 20 1 0 -3.148648 0.155391 -0.233296 21 1 0 -2.257514 -0.960175 -0.806099 22 8 0 0.000038 -1.228664 -1.370439 23 1 0 0.493047 -2.037627 -1.542463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480652 0.000000 3 C 1.465855 2.554901 0.000000 4 H 2.122553 3.395323 1.087592 0.000000 5 H 2.053141 3.095318 1.096015 1.756154 0.000000 6 H 2.144301 2.677971 1.084751 1.794878 1.753386 7 C 1.465839 2.555571 2.515922 2.622047 2.975145 8 H 2.142256 2.677371 3.453995 3.678253 3.873690 9 H 2.101599 3.371462 2.736782 2.700430 2.844981 10 H 2.067299 3.148049 2.747088 2.470481 3.440080 11 C 2.356545 1.571605 3.148130 3.683957 4.035576 12 H 2.631075 2.222737 2.888294 3.311075 3.872978 13 H 3.297452 2.138419 4.104517 4.726650 4.911731 14 H 2.602659 2.211615 3.553915 3.842153 4.490715 15 C 2.551520 1.529406 2.995689 4.033645 3.242486 16 H 2.829178 2.161379 3.190416 4.272915 3.062777 17 H 3.452786 2.134590 4.035686 5.038766 4.331088 18 H 2.864262 2.186166 2.794737 3.779303 3.115251 19 O 2.481603 2.854802 3.078898 3.864101 2.581307 20 H 3.059861 3.701030 3.520242 4.113347 2.875153 21 H 2.793478 2.811627 3.728433 4.518088 3.423123 22 O 2.347664 1.416979 3.703222 4.462745 4.062896 23 H 3.185300 1.955482 4.462848 5.258351 4.861418 6 7 8 9 10 6 H 0.000000 7 C 3.413091 0.000000 8 H 4.250611 1.081893 0.000000 9 H 3.785364 1.090503 1.794659 0.000000 10 H 3.558316 1.097894 1.789776 1.731960 0.000000 11 C 3.016002 3.143492 3.258965 4.156836 3.223478 12 H 2.481449 3.578640 3.965597 4.494706 3.464498 13 H 3.830314 4.092397 4.020565 5.112893 4.243286 14 H 3.664675 2.852033 2.820039 3.933346 2.707176 15 C 2.698232 3.881523 4.100795 4.492167 4.510384 16 H 3.076916 4.075236 4.300617 4.454870 4.874832 17 H 3.666311 4.660915 4.685410 5.366956 5.269700 18 H 2.129375 4.311171 4.736960 4.890065 4.758146 19 O 3.722486 2.957003 3.173902 2.802895 3.992793 20 H 4.307286 3.188328 3.434156 2.701095 4.199018 21 H 4.329486 3.089936 2.967713 3.108770 4.177831 22 O 4.028777 2.762024 2.326377 3.531049 3.545675 23 H 4.616888 3.665857 3.156304 4.482361 4.351946 11 12 13 14 15 11 C 0.000000 12 H 1.086590 0.000000 13 H 1.089740 1.765866 0.000000 14 H 1.086397 1.781168 1.772623 0.000000 15 C 2.538481 2.810412 2.690893 3.490013 0.000000 16 H 3.489137 3.785836 3.710186 4.335746 1.085558 17 H 2.791027 3.195194 2.495491 3.755090 1.088839 18 H 2.739379 2.571628 2.964963 3.769686 1.086552 19 O 4.371246 4.820570 4.969490 4.742253 3.080021 20 H 5.153468 5.575567 5.825426 5.405110 4.024963 21 H 4.327710 4.970106 4.787905 4.629396 3.165283 22 O 2.452128 3.399644 2.686738 2.684742 2.431279 23 H 2.622496 3.626221 2.447888 2.930485 2.608797 16 17 18 19 20 16 H 0.000000 17 H 1.772547 0.000000 18 H 1.771510 1.755437 0.000000 19 O 2.420497 3.881718 3.737031 0.000000 20 H 3.345793 4.845368 4.614683 0.963714 0.000000 21 H 2.583256 3.748025 4.030255 0.965236 1.538412 22 O 2.724753 2.634646 3.378982 2.852541 3.622558 23 H 3.020697 2.396830 3.579934 3.636746 4.448055 21 22 23 21 H 0.000000 22 O 2.342457 0.000000 23 H 3.044458 0.962846 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0383534 1.7039854 1.5168154 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.1654734051 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 442.1298193971 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32428. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.41D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001071 -0.000291 -0.000061 Rot= 1.000000 -0.000049 0.000122 -0.000145 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6777027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1483. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1501 1337. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1483. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1500 1399. Error on total polarization charges = 0.00884 SCF Done: E(RB3LYP) = -388.119591518 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.23310417D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32428. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.52D-01 1.75D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.54D-02 1.66D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.78D-04 2.72D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.45D-07 8.57D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.20D-09 2.88D-06. 50 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.37D-12 1.45D-07. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.73D-15 4.46D-09. InvSVY: IOpt=1 It= 1 EMax= 3.61D-16 Solved reduced A of dimension 388 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16699 -19.16271 -10.32447 -10.28962 -10.21380 Alpha occ. eigenvalues -- -10.21088 -10.20663 -10.18861 -1.07520 -1.04538 Alpha occ. eigenvalues -- -0.89369 -0.80303 -0.75795 -0.72650 -0.68228 Alpha occ. eigenvalues -- -0.58374 -0.56758 -0.53513 -0.52686 -0.50643 Alpha occ. eigenvalues -- -0.47834 -0.46138 -0.45334 -0.44191 -0.43318 Alpha occ. eigenvalues -- -0.42862 -0.42190 -0.41755 -0.39848 -0.39543 Alpha occ. eigenvalues -- -0.37117 -0.35084 -0.32267 Alpha virt. eigenvalues -- -0.14010 -0.00051 0.03017 0.04486 0.05657 Alpha virt. eigenvalues -- 0.06487 0.07312 0.08169 0.08310 0.10116 Alpha virt. eigenvalues -- 0.10375 0.11070 0.11689 0.12322 0.12852 Alpha virt. eigenvalues -- 0.13696 0.14387 0.14396 0.15100 0.17271 Alpha virt. eigenvalues -- 0.17934 0.19348 0.20565 0.21778 0.22511 Alpha virt. eigenvalues -- 0.24468 0.24732 0.26535 0.28054 0.29350 Alpha virt. eigenvalues -- 0.30420 0.31534 0.32583 0.33614 0.35097 Alpha virt. eigenvalues -- 0.35620 0.37654 0.38482 0.38609 0.39496 Alpha virt. eigenvalues -- 0.40114 0.40305 0.41162 0.42029 0.42124 Alpha virt. eigenvalues -- 0.43613 0.43670 0.44451 0.44795 0.45599 Alpha virt. eigenvalues -- 0.46046 0.46484 0.47406 0.48888 0.49369 Alpha virt. eigenvalues -- 0.49855 0.50564 0.52384 0.53139 0.54175 Alpha virt. eigenvalues -- 0.55191 0.56472 0.58693 0.61607 0.61861 Alpha virt. eigenvalues -- 0.64825 0.66628 0.68596 0.69316 0.70733 Alpha virt. eigenvalues -- 0.72133 0.74281 0.75217 0.76813 0.79241 Alpha virt. eigenvalues -- 0.79822 0.81273 0.82703 0.85090 0.86532 Alpha virt. eigenvalues -- 0.87334 0.88466 0.89820 0.90270 0.91269 Alpha virt. eigenvalues -- 0.92102 0.93607 0.95497 0.96016 0.96471 Alpha virt. eigenvalues -- 0.97867 0.99075 1.01016 1.01377 1.02032 Alpha virt. eigenvalues -- 1.04481 1.06187 1.07364 1.08074 1.08848 Alpha virt. eigenvalues -- 1.11423 1.12768 1.13572 1.14791 1.15852 Alpha virt. eigenvalues -- 1.16129 1.18476 1.19342 1.19463 1.22235 Alpha virt. eigenvalues -- 1.22759 1.23998 1.26014 1.26866 1.27655 Alpha virt. eigenvalues -- 1.29025 1.31977 1.32626 1.32831 1.33840 Alpha virt. eigenvalues -- 1.36050 1.36894 1.38510 1.38664 1.39955 Alpha virt. eigenvalues -- 1.42080 1.43330 1.45026 1.45655 1.46990 Alpha virt. eigenvalues -- 1.47691 1.47737 1.49773 1.50968 1.51280 Alpha virt. eigenvalues -- 1.51733 1.53565 1.53718 1.55534 1.56493 Alpha virt. eigenvalues -- 1.56921 1.59178 1.60874 1.62879 1.63315 Alpha virt. eigenvalues -- 1.67046 1.67641 1.68882 1.75547 1.77037 Alpha virt. eigenvalues -- 1.78357 1.83172 1.84576 1.86535 1.89054 Alpha virt. eigenvalues -- 1.90183 1.93401 1.94642 1.97691 1.98409 Alpha virt. eigenvalues -- 2.01091 2.02987 2.05037 2.06654 2.07870 Alpha virt. eigenvalues -- 2.10922 2.12770 2.14146 2.18280 2.22206 Alpha virt. eigenvalues -- 2.23642 2.27384 2.29090 2.32396 2.33543 Alpha virt. eigenvalues -- 2.41379 2.42689 2.44139 2.45230 2.47042 Alpha virt. eigenvalues -- 2.48960 2.51142 2.53202 2.53959 2.57872 Alpha virt. eigenvalues -- 2.58799 2.59915 2.62873 2.65498 2.66527 Alpha virt. eigenvalues -- 2.69096 2.69627 2.71860 2.72532 2.73593 Alpha virt. eigenvalues -- 2.75217 2.75911 2.76263 2.78731 2.79436 Alpha virt. eigenvalues -- 2.82166 2.82421 2.83414 2.84940 2.86172 Alpha virt. eigenvalues -- 2.87010 2.89976 2.90548 2.92098 2.96112 Alpha virt. eigenvalues -- 2.97144 2.97768 2.99075 2.99843 3.00705 Alpha virt. eigenvalues -- 3.01254 3.01750 3.03960 3.05000 3.06690 Alpha virt. eigenvalues -- 3.07760 3.08351 3.09017 3.12220 3.12643 Alpha virt. eigenvalues -- 3.14857 3.14938 3.16462 3.18737 3.19992 Alpha virt. eigenvalues -- 3.21588 3.22613 3.23739 3.24741 3.26432 Alpha virt. eigenvalues -- 3.28221 3.29049 3.30483 3.31754 3.32992 Alpha virt. eigenvalues -- 3.33165 3.34010 3.34756 3.35910 3.36160 Alpha virt. eigenvalues -- 3.37774 3.39746 3.40310 3.41880 3.42980 Alpha virt. eigenvalues -- 3.43418 3.45439 3.45969 3.46793 3.49602 Alpha virt. eigenvalues -- 3.50357 3.50994 3.51784 3.54442 3.55236 Alpha virt. eigenvalues -- 3.56920 3.57840 3.59149 3.59916 3.62313 Alpha virt. eigenvalues -- 3.63631 3.65619 3.66914 3.68859 3.70527 Alpha virt. eigenvalues -- 3.71500 3.72257 3.72281 3.73543 3.77576 Alpha virt. eigenvalues -- 3.78199 3.81141 3.81956 3.83738 3.84157 Alpha virt. eigenvalues -- 3.87100 3.87363 3.88785 3.89970 3.91330 Alpha virt. eigenvalues -- 3.93616 3.93732 3.95092 3.96721 3.97846 Alpha virt. eigenvalues -- 4.00008 4.00715 4.01141 4.02966 4.04070 Alpha virt. eigenvalues -- 4.05037 4.05301 4.06019 4.08326 4.08785 Alpha virt. eigenvalues -- 4.09442 4.10133 4.11540 4.12326 4.12686 Alpha virt. eigenvalues -- 4.13196 4.14065 4.15110 4.16278 4.17179 Alpha virt. eigenvalues -- 4.17723 4.19104 4.20842 4.21781 4.22980 Alpha virt. eigenvalues -- 4.23568 4.24285 4.28314 4.30528 4.31825 Alpha virt. eigenvalues -- 4.32499 4.36503 4.39531 4.40018 4.41953 Alpha virt. eigenvalues -- 4.43030 4.45532 4.47147 4.48136 4.51762 Alpha virt. eigenvalues -- 4.52673 4.54565 4.56960 4.59255 4.60684 Alpha virt. eigenvalues -- 4.63263 4.64669 4.65170 4.65698 4.66925 Alpha virt. eigenvalues -- 4.69743 4.71327 4.72672 4.73359 4.74644 Alpha virt. eigenvalues -- 4.76046 4.77454 4.77998 4.81401 4.81676 Alpha virt. eigenvalues -- 4.85343 4.89946 4.98294 5.04007 5.06843 Alpha virt. eigenvalues -- 5.07386 5.08611 5.09033 5.09702 5.13042 Alpha virt. eigenvalues -- 5.16051 5.17890 5.18748 5.21227 5.22191 Alpha virt. eigenvalues -- 5.24596 5.26569 5.27924 5.28834 5.31111 Alpha virt. eigenvalues -- 5.32767 5.33665 5.34408 5.35705 5.37419 Alpha virt. eigenvalues -- 5.38408 5.39199 5.40544 5.41862 5.45018 Alpha virt. eigenvalues -- 5.47758 5.48245 5.52155 5.54346 5.55466 Alpha virt. eigenvalues -- 5.58675 5.60971 5.61801 5.63282 5.63543 Alpha virt. eigenvalues -- 5.65712 5.66421 5.68724 5.71875 5.74872 Alpha virt. eigenvalues -- 5.78741 5.90823 6.03553 6.10371 6.40661 Alpha virt. eigenvalues -- 6.45225 6.48620 6.56143 6.57146 6.61992 Alpha virt. eigenvalues -- 6.68718 6.72520 6.73662 6.77525 6.90157 Alpha virt. eigenvalues -- 6.94552 7.07227 7.37193 7.38266 7.39370 Alpha virt. eigenvalues -- 7.48558 7.71584 22.75496 22.80584 23.54900 Alpha virt. eigenvalues -- 23.59661 23.75872 23.78891 43.80813 44.31803 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.242129 0.272740 0.288566 -0.026134 -0.021103 -0.043431 2 C 0.272740 4.747321 -0.025745 0.002968 -0.003157 0.009801 3 C 0.288566 -0.025745 4.811550 0.405356 0.387529 0.425422 4 H -0.026134 0.002968 0.405356 0.512966 -0.009793 -0.018429 5 H -0.021103 -0.003157 0.387529 -0.009793 0.495551 -0.011455 6 H -0.043431 0.009801 0.425422 -0.018429 -0.011455 0.520314 7 C 0.280166 -0.031919 -0.035866 -0.002707 -0.006700 0.004352 8 H -0.035185 -0.006647 0.004285 0.000074 -0.000208 -0.000174 9 H -0.028145 0.005913 -0.005060 0.000391 -0.001205 0.000275 10 H -0.024788 -0.003268 -0.006296 -0.000471 0.001036 -0.000166 11 C -0.022018 0.307806 -0.007669 -0.001072 0.001605 -0.003175 12 H -0.004274 -0.025955 -0.006353 0.000121 0.000074 0.000401 13 H 0.011053 -0.031805 0.000410 0.000052 -0.000041 -0.000002 14 H -0.003095 -0.035973 0.001086 0.000044 -0.000073 0.000127 15 C -0.050538 0.322028 -0.005660 0.000307 -0.001146 -0.007036 16 H -0.004759 -0.036995 -0.002409 -0.000052 0.000610 0.000088 17 H 0.013953 -0.030733 0.000240 0.000014 0.000034 0.000119 18 H -0.014248 -0.015175 -0.001260 0.000186 0.000172 -0.001221 19 O 0.005362 0.020286 -0.016480 0.000617 0.006846 0.000669 20 H -0.000898 -0.004544 0.001271 -0.000066 -0.000789 -0.000041 21 H -0.006258 -0.009744 0.003149 -0.000115 -0.000441 -0.000069 22 O -0.080501 0.255612 0.000441 -0.000105 0.000039 0.000050 23 H 0.007341 -0.023252 -0.000543 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.280166 -0.035185 -0.028145 -0.024788 -0.022018 -0.004274 2 C -0.031919 -0.006647 0.005913 -0.003268 0.307806 -0.025955 3 C -0.035866 0.004285 -0.005060 -0.006296 -0.007669 -0.006353 4 H -0.002707 0.000074 0.000391 -0.000471 -0.001072 0.000121 5 H -0.006700 -0.000208 -0.001205 0.001036 0.001605 0.000074 6 H 0.004352 -0.000174 0.000275 -0.000166 -0.003175 0.000401 7 C 4.820404 0.424738 0.401681 0.383840 -0.002041 0.002917 8 H 0.424738 0.504690 -0.016077 -0.016318 -0.000446 0.000064 9 H 0.401681 -0.016077 0.503969 -0.008281 0.000558 -0.000042 10 H 0.383840 -0.016318 -0.008281 0.518137 -0.000929 0.000099 11 C -0.002041 -0.000446 0.000558 -0.000929 4.895195 0.404419 12 H 0.002917 0.000064 -0.000042 0.000099 0.404419 0.537026 13 H -0.000424 -0.000179 -0.000004 0.000085 0.395059 -0.016395 14 H -0.003663 0.001112 0.000133 -0.001127 0.414565 -0.011146 15 C 0.003914 0.000927 -0.000235 0.000004 -0.030652 -0.005798 16 H 0.000455 0.000052 0.000014 -0.000102 0.006298 -0.000160 17 H -0.000562 -0.000045 0.000016 0.000012 -0.009987 0.000539 18 H -0.000643 -0.000134 -0.000009 -0.000049 -0.007060 -0.000853 19 O 0.008285 -0.002185 0.000043 0.002498 0.002010 -0.000030 20 H 0.001614 -0.000060 0.000264 -0.000013 -0.000110 0.000001 21 H 0.001298 0.000148 -0.000394 -0.000051 0.000073 -0.000056 22 O -0.014320 0.018594 0.000023 0.000925 -0.033455 0.004691 23 H 0.001330 -0.001320 0.000025 -0.000022 -0.005614 0.000322 13 14 15 16 17 18 1 C 0.011053 -0.003095 -0.050538 -0.004759 0.013953 -0.014248 2 C -0.031805 -0.035973 0.322028 -0.036995 -0.030733 -0.015175 3 C 0.000410 0.001086 -0.005660 -0.002409 0.000240 -0.001260 4 H 0.000052 0.000044 0.000307 -0.000052 0.000014 0.000186 5 H -0.000041 -0.000073 -0.001146 0.000610 0.000034 0.000172 6 H -0.000002 0.000127 -0.007036 0.000088 0.000119 -0.001221 7 C -0.000424 -0.003663 0.003914 0.000455 -0.000562 -0.000643 8 H -0.000179 0.001112 0.000927 0.000052 -0.000045 -0.000134 9 H -0.000004 0.000133 -0.000235 0.000014 0.000016 -0.000009 10 H 0.000085 -0.001127 0.000004 -0.000102 0.000012 -0.000049 11 C 0.395059 0.414565 -0.030652 0.006298 -0.009987 -0.007060 12 H -0.016395 -0.011146 -0.005798 -0.000160 0.000539 -0.000853 13 H 0.549147 -0.018604 -0.011657 0.000084 0.003032 0.000565 14 H -0.018604 0.511767 0.006989 -0.000285 0.000003 -0.000295 15 C -0.011657 0.006989 4.891925 0.410735 0.398588 0.397239 16 H 0.000084 -0.000285 0.410735 0.531460 -0.017700 -0.015882 17 H 0.003032 0.000003 0.398588 -0.017700 0.556612 -0.018408 18 H 0.000565 -0.000295 0.397239 -0.015882 -0.018408 0.578552 19 O -0.000039 -0.000086 -0.028342 0.018612 0.000602 0.000454 20 H 0.000003 0.000002 0.002296 -0.000894 -0.000029 -0.000031 21 H -0.000007 -0.000000 0.003809 -0.001659 -0.000223 0.000085 22 O -0.002003 0.002873 -0.023209 -0.000310 -0.002808 0.005721 23 H 0.003225 -0.000559 -0.005337 -0.000605 0.003031 0.000331 19 20 21 22 23 1 C 0.005362 -0.000898 -0.006258 -0.080501 0.007341 2 C 0.020286 -0.004544 -0.009744 0.255612 -0.023252 3 C -0.016480 0.001271 0.003149 0.000441 -0.000543 4 H 0.000617 -0.000066 -0.000115 -0.000105 0.000024 5 H 0.006846 -0.000789 -0.000441 0.000039 0.000004 6 H 0.000669 -0.000041 -0.000069 0.000050 -0.000022 7 C 0.008285 0.001614 0.001298 -0.014320 0.001330 8 H -0.002185 -0.000060 0.000148 0.018594 -0.001320 9 H 0.000043 0.000264 -0.000394 0.000023 0.000025 10 H 0.002498 -0.000013 -0.000051 0.000925 -0.000022 11 C 0.002010 -0.000110 0.000073 -0.033455 -0.005614 12 H -0.000030 0.000001 -0.000056 0.004691 0.000322 13 H -0.000039 0.000003 -0.000007 -0.002003 0.003225 14 H -0.000086 0.000002 -0.000000 0.002873 -0.000559 15 C -0.028342 0.002296 0.003809 -0.023209 -0.005337 16 H 0.018612 -0.000894 -0.001659 -0.000310 -0.000605 17 H 0.000602 -0.000029 -0.000223 -0.002808 0.003031 18 H 0.000454 -0.000031 0.000085 0.005721 0.000331 19 O 7.778036 0.306682 0.297929 -0.014028 0.000438 20 H 0.306682 0.477231 -0.010029 0.000440 0.000010 21 H 0.297929 -0.010029 0.463863 0.020321 -0.000886 22 O -0.014028 0.000440 0.020321 7.920435 0.326902 23 H 0.000438 0.000010 -0.000886 0.326902 0.479334 Mulliken charges: 1 1 C 0.244065 2 C 0.340438 3 C -0.215964 4 H 0.135826 5 H 0.162611 6 H 0.123604 7 C -0.236150 8 H 0.124296 9 H 0.146147 10 H 0.155245 11 C -0.303360 12 H 0.120391 13 H 0.118446 14 H 0.136206 15 C -0.269151 16 H 0.113404 17 H 0.103700 18 H 0.091962 19 O -0.388177 20 H 0.227689 21 H 0.239258 22 O -0.386328 23 H 0.215842 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.244065 2 C 0.340438 3 C 0.206077 7 C 0.189538 11 C 0.071682 15 C 0.039916 19 O 0.078770 22 O -0.170487 APT charges: 1 1 C 0.273188 2 C 0.135640 3 C -0.996716 4 H 0.505950 5 H 0.383834 6 H 0.328376 7 C -1.058982 8 H 0.343350 9 H 0.466590 10 H 0.442364 11 C -1.054213 12 H 0.329050 13 H 0.452233 14 H 0.360392 15 C -0.996130 16 H 0.285012 17 H 0.458608 18 H 0.314320 19 O -0.919727 20 H 0.669983 21 H 0.347029 22 O -0.723426 23 H 0.653275 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.273188 2 C 0.135640 3 C 0.221444 7 C 0.193321 11 C 0.087463 15 C 0.061810 19 O 0.097285 22 O -0.070151 Electronic spatial extent (au): = 1054.9297 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5284 Y= 1.8151 Z= -0.6843 Tot= 2.0104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0450 YY= -35.7824 ZZ= -44.0243 XY= -5.3212 XZ= 2.4688 YZ= 2.2918 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2390 YY= 2.5015 ZZ= -5.7404 XY= -5.3212 XZ= 2.4688 YZ= 2.2918 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.2492 YYY= 8.5515 ZZZ= 12.6799 XYY= 5.0275 XXY= 7.1405 XXZ= -8.1092 XZZ= 1.9669 YZZ= 5.6880 YYZ= -5.4157 XYZ= 0.0204 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.9064 YYYY= -402.2182 ZZZZ= -326.6940 XXXY= 6.3782 XXXZ= 24.5369 YYYX= 15.5657 YYYZ= 21.7576 ZZZX= -0.0875 ZZZY= 11.5144 XXYY= -147.7552 XXZZ= -130.0426 YYZZ= -113.6622 XXYZ= 10.3926 YYXZ= -4.5985 ZZXY= 6.3885 N-N= 4.421298193971D+02 E-N=-1.777448812005D+03 KE= 3.860650880193D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.206 -5.811 119.709 -0.901 1.948 112.730 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32428. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000406317 -0.000123558 -0.000001735 2 6 -0.000003383 -0.000003054 0.000010704 3 6 -0.000266578 -0.000087962 0.000108795 4 1 -0.000462908 -0.000070198 -0.000034028 5 1 -0.000084035 -0.000250659 0.000314932 6 1 -0.000001516 0.000105684 -0.000141996 7 6 -0.000232903 0.000308426 -0.000003934 8 1 -0.000794422 -0.000009237 0.000165841 9 1 0.000561255 0.000642440 0.000209146 10 1 0.000266392 -0.000916637 -0.000240015 11 6 -0.000079115 -0.000017147 -0.000031480 12 1 -0.000094656 0.000082707 -0.000078290 13 1 -0.000002640 0.000037921 0.000031237 14 1 -0.000117568 -0.000053991 -0.000070468 15 6 0.000026462 -0.000011845 0.000022030 16 1 0.000045430 -0.000077919 0.000069422 17 1 0.000071790 0.000004147 0.000041911 18 1 0.000026077 0.000027760 0.000009651 19 8 0.000464662 0.000204969 -0.000127817 20 1 0.000652873 0.000300737 -0.000290702 21 1 0.000472563 0.000036826 0.000005765 22 8 -0.000041703 -0.000076232 0.000013374 23 1 0.000000239 -0.000053179 0.000017655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000916637 RMS 0.000253316 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt105 Step number 1 out of a maximum of 40 Point Number: 35 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 3.49385 # OF POINTS ALONG THE PATH = 105 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.152387 0.686559 -0.023776 2 6 0 0.461047 -0.655753 -0.159600 3 6 0 -0.210936 1.340980 1.287360 4 1 0 -0.039395 2.411983 1.207100 5 1 0 -1.238210 1.205125 1.643154 6 1 0 0.443357 0.890008 2.025817 7 6 0 -0.432839 1.495121 -1.214078 8 1 0 -0.418835 0.928978 -2.135844 9 1 0 -1.374266 2.029404 -1.086551 10 1 0 0.332150 2.282387 -1.240965 11 6 0 1.983073 -0.289333 -0.281005 12 1 0 2.359332 0.201970 0.612234 13 1 0 2.504740 -1.238947 -0.397624 14 1 0 2.171724 0.328912 -1.154190 15 6 0 0.247600 -1.606738 1.019223 16 1 0 -0.811737 -1.788485 1.171475 17 1 0 0.742747 -2.548301 0.787161 18 1 0 0.681835 -1.225367 1.939370 19 8 0 -2.364499 -0.383610 -0.040305 20 1 0 -3.131761 0.164212 -0.240787 21 1 0 -2.244783 -0.959329 -0.805992 22 8 0 -0.001006 -1.230722 -1.370141 23 1 0 0.493046 -2.039054 -1.542037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482077 0.000000 3 C 1.466551 2.555817 0.000000 4 H 2.122477 3.395485 1.087618 0.000000 5 H 2.055864 3.098430 1.095599 1.756076 0.000000 6 H 2.144093 2.676890 1.084801 1.794367 1.753110 7 C 1.466030 2.556798 2.515988 2.618690 2.982699 8 H 2.142567 2.681624 3.454171 3.676759 3.876655 9 H 2.103737 3.381964 2.731797 2.681246 2.854686 10 H 2.064701 3.133470 2.752021 2.479489 3.456105 11 C 2.361932 1.570212 3.151407 3.688081 4.038868 12 H 2.635919 2.221464 2.891266 3.315405 3.874458 13 H 3.302675 2.138563 4.107322 4.730439 4.914055 14 H 2.609069 2.210246 3.558443 3.847587 4.496724 15 C 2.550891 1.529560 2.995195 4.033333 3.240909 16 H 2.826519 2.162134 3.188721 4.271031 3.060402 17 H 3.452999 2.134818 4.035619 5.039098 4.329564 18 H 2.864495 2.186066 2.794332 3.779775 3.111528 19 O 2.457432 2.841127 3.061820 3.844147 2.574226 20 H 3.032591 3.686082 3.500177 4.087980 2.866752 21 H 2.774695 2.798482 3.716192 4.503557 3.419995 22 O 2.347676 1.417565 3.704057 4.462392 4.067428 23 H 3.186012 1.955933 4.463823 5.258610 4.864914 6 7 8 9 10 6 H 0.000000 7 C 3.410396 0.000000 8 H 4.250214 1.081835 0.000000 9 H 3.780054 1.089957 1.795773 0.000000 10 H 3.552880 1.098051 1.787876 1.731963 0.000000 11 C 3.013802 3.145081 3.270149 4.158987 3.203251 12 H 2.478422 3.578250 3.974756 4.490561 3.445569 13 H 3.828162 4.095253 4.033435 5.118928 4.222697 14 H 3.662585 2.854361 2.834558 3.933229 2.684703 15 C 2.699128 3.882288 4.102248 4.504027 4.498987 16 H 3.078877 4.076334 4.298527 4.471174 4.868299 17 H 3.666861 4.662212 4.688785 5.380327 5.255229 18 H 2.130529 4.311356 4.739203 4.896660 4.747752 19 O 3.711471 2.939164 3.146392 2.810307 3.977567 20 H 4.294850 3.162719 3.396480 2.698712 4.181590 21 H 4.320334 3.077987 2.944198 3.125547 4.163953 22 O 4.028335 2.764246 2.329203 3.548899 3.531233 23 H 4.616433 3.668136 3.161226 4.499630 4.334903 11 12 13 14 15 11 C 0.000000 12 H 1.086658 0.000000 13 H 1.089727 1.765559 0.000000 14 H 1.086401 1.780888 1.772421 0.000000 15 C 2.537325 2.810067 2.690243 3.488942 0.000000 16 H 3.488283 3.785544 3.709863 4.335104 1.085544 17 H 2.789682 3.194986 2.494542 3.753555 1.088836 18 H 2.738512 2.571493 2.963901 3.769040 1.086589 19 O 4.355251 4.804507 4.956689 4.725013 3.072735 20 H 5.135061 5.557083 5.810645 5.384086 4.017955 21 H 4.312688 4.955589 4.775241 4.613713 3.156346 22 O 2.451326 3.399060 2.687865 2.683253 2.431512 23 H 2.621432 3.625754 2.448829 2.928421 2.609059 16 17 18 19 20 16 H 0.000000 17 H 1.772410 0.000000 18 H 1.771305 1.755406 0.000000 19 O 2.419329 3.876282 3.729318 0.000000 20 H 3.345149 4.840063 4.607334 0.963842 0.000000 21 H 2.579050 3.740094 4.021552 0.965434 1.539003 22 O 2.725472 2.634983 3.379225 2.841155 3.608726 23 H 3.021323 2.397258 3.580212 3.627845 4.436987 21 22 23 21 H 0.000000 22 O 2.329475 0.000000 23 H 3.033691 0.962828 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0455868 1.7062828 1.5227692 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.5501663548 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 442.5144566029 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15700 LenP2D= 32441. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.43D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001073 -0.000258 -0.000071 Rot= 1.000000 -0.000063 0.000128 -0.000144 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6777027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1490. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 382 121. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1490. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 1500 1442. Error on total polarization charges = 0.00885 SCF Done: E(RB3LYP) = -388.119797278 A.U. after 8 cycles NFock= 8 Conv=0.89D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.24361707D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16682 -19.16440 -10.32450 -10.28927 -10.21352 Alpha occ. eigenvalues -- -10.21078 -10.20600 -10.18842 -1.07498 -1.04678 Alpha occ. eigenvalues -- -0.89319 -0.80281 -0.75770 -0.72619 -0.68203 Alpha occ. eigenvalues -- -0.58349 -0.56893 -0.53495 -0.52663 -0.50643 Alpha occ. eigenvalues -- -0.47807 -0.46157 -0.45317 -0.44189 -0.43319 Alpha occ. eigenvalues -- -0.42871 -0.42168 -0.41766 -0.39824 -0.39533 Alpha occ. eigenvalues -- -0.37116 -0.35206 -0.32251 Alpha virt. eigenvalues -- -0.13942 -0.00054 0.03022 0.04488 0.05659 Alpha virt. eigenvalues -- 0.06491 0.07316 0.08158 0.08315 0.10154 Alpha virt. eigenvalues -- 0.10337 0.11051 0.11703 0.12315 0.12865 Alpha virt. eigenvalues -- 0.13686 0.14395 0.14432 0.15105 0.17310 Alpha virt. eigenvalues -- 0.17919 0.19339 0.20635 0.21801 0.22595 Alpha virt. eigenvalues -- 0.24513 0.24768 0.26471 0.28032 0.29342 Alpha virt. eigenvalues -- 0.30436 0.31528 0.32576 0.33694 0.35119 Alpha virt. eigenvalues -- 0.35651 0.37653 0.38480 0.38658 0.39462 Alpha virt. eigenvalues -- 0.40028 0.40278 0.41125 0.42041 0.42148 Alpha virt. eigenvalues -- 0.43620 0.43644 0.44437 0.44818 0.45636 Alpha virt. eigenvalues -- 0.46032 0.46467 0.47347 0.48896 0.49432 Alpha virt. eigenvalues -- 0.49858 0.50603 0.52263 0.53200 0.54283 Alpha virt. eigenvalues -- 0.55128 0.56530 0.58729 0.61656 0.61958 Alpha virt. eigenvalues -- 0.64916 0.66673 0.68570 0.69433 0.70863 Alpha virt. eigenvalues -- 0.72207 0.74329 0.75233 0.76790 0.79294 Alpha virt. eigenvalues -- 0.79900 0.81350 0.82894 0.85045 0.86635 Alpha virt. eigenvalues -- 0.87438 0.88723 0.89813 0.90338 0.91408 Alpha virt. eigenvalues -- 0.92077 0.93630 0.95426 0.96038 0.96497 Alpha virt. eigenvalues -- 0.97848 0.99148 1.00970 1.01365 1.02064 Alpha virt. eigenvalues -- 1.04508 1.06125 1.07274 1.08128 1.08908 Alpha virt. eigenvalues -- 1.11351 1.12883 1.13604 1.14945 1.16018 Alpha virt. eigenvalues -- 1.16175 1.18607 1.19313 1.19584 1.22128 Alpha virt. eigenvalues -- 1.22791 1.24156 1.26050 1.26995 1.27747 Alpha virt. eigenvalues -- 1.29028 1.31974 1.32791 1.32812 1.33862 Alpha virt. eigenvalues -- 1.36046 1.36981 1.38495 1.38696 1.39839 Alpha virt. eigenvalues -- 1.42037 1.43392 1.45169 1.45802 1.46934 Alpha virt. eigenvalues -- 1.47782 1.47831 1.49855 1.50979 1.51382 Alpha virt. eigenvalues -- 1.51616 1.53506 1.53716 1.55564 1.56617 Alpha virt. eigenvalues -- 1.57051 1.59317 1.60890 1.62953 1.63289 Alpha virt. eigenvalues -- 1.67235 1.67349 1.68741 1.75515 1.76797 Alpha virt. eigenvalues -- 1.78306 1.83255 1.84629 1.86668 1.89033 Alpha virt. eigenvalues -- 1.90091 1.93604 1.94566 1.97890 1.98364 Alpha virt. eigenvalues -- 2.01272 2.02904 2.05205 2.06548 2.07969 Alpha virt. eigenvalues -- 2.10982 2.12792 2.14284 2.18393 2.22310 Alpha virt. eigenvalues -- 2.23584 2.27175 2.29021 2.32666 2.33700 Alpha virt. eigenvalues -- 2.41620 2.42827 2.44048 2.45343 2.47197 Alpha virt. eigenvalues -- 2.49051 2.51055 2.53202 2.54019 2.57735 Alpha virt. eigenvalues -- 2.59023 2.59650 2.63015 2.65577 2.66581 Alpha virt. eigenvalues -- 2.69094 2.69721 2.71818 2.72733 2.73661 Alpha virt. eigenvalues -- 2.75397 2.76093 2.76347 2.78756 2.79522 Alpha virt. eigenvalues -- 2.82219 2.82486 2.83526 2.84892 2.86208 Alpha virt. eigenvalues -- 2.87021 2.89964 2.90551 2.92138 2.96003 Alpha virt. eigenvalues -- 2.97026 2.97942 2.99293 2.99815 3.00708 Alpha virt. eigenvalues -- 3.01237 3.01750 3.03972 3.05091 3.06697 Alpha virt. eigenvalues -- 3.07774 3.08367 3.09126 3.12362 3.12772 Alpha virt. eigenvalues -- 3.15003 3.15192 3.16519 3.18803 3.19947 Alpha virt. eigenvalues -- 3.21614 3.22855 3.23913 3.24639 3.26476 Alpha virt. eigenvalues -- 3.28163 3.29333 3.30465 3.31887 3.33177 Alpha virt. eigenvalues -- 3.33439 3.34008 3.34741 3.35913 3.36275 Alpha virt. eigenvalues -- 3.37704 3.39782 3.40209 3.41988 3.43066 Alpha virt. eigenvalues -- 3.43486 3.45539 3.46142 3.46724 3.49940 Alpha virt. eigenvalues -- 3.50368 3.51017 3.51768 3.54521 3.55279 Alpha virt. eigenvalues -- 3.57043 3.57955 3.59165 3.59907 3.62303 Alpha virt. eigenvalues -- 3.63749 3.65695 3.66798 3.69073 3.70408 Alpha virt. eigenvalues -- 3.71622 3.72210 3.72375 3.73736 3.77599 Alpha virt. eigenvalues -- 3.78270 3.81030 3.82062 3.83658 3.84451 Alpha virt. eigenvalues -- 3.86980 3.87317 3.88938 3.90025 3.91436 Alpha virt. eigenvalues -- 3.93717 3.93826 3.95266 3.96732 3.97797 Alpha virt. eigenvalues -- 4.00086 4.00686 4.01185 4.03027 4.04267 Alpha virt. eigenvalues -- 4.05111 4.05334 4.06106 4.08352 4.08832 Alpha virt. eigenvalues -- 4.09541 4.10259 4.11635 4.12519 4.12690 Alpha virt. eigenvalues -- 4.13196 4.14094 4.15053 4.16518 4.17273 Alpha virt. eigenvalues -- 4.17800 4.19274 4.20838 4.21873 4.23087 Alpha virt. eigenvalues -- 4.23660 4.24372 4.28373 4.30723 4.31885 Alpha virt. eigenvalues -- 4.32638 4.36531 4.39376 4.40118 4.42099 Alpha virt. eigenvalues -- 4.43167 4.45709 4.47081 4.48450 4.51643 Alpha virt. eigenvalues -- 4.52807 4.54494 4.57201 4.59389 4.60685 Alpha virt. eigenvalues -- 4.63255 4.64782 4.65245 4.65788 4.66997 Alpha virt. eigenvalues -- 4.69589 4.71358 4.72756 4.73458 4.74819 Alpha virt. eigenvalues -- 4.76078 4.77483 4.78144 4.81523 4.81707 Alpha virt. eigenvalues -- 4.85338 4.90089 4.98324 5.04009 5.06980 Alpha virt. eigenvalues -- 5.07372 5.08576 5.08882 5.09835 5.12840 Alpha virt. eigenvalues -- 5.16112 5.17940 5.18600 5.21193 5.22199 Alpha virt. eigenvalues -- 5.24689 5.26535 5.27895 5.28851 5.31280 Alpha virt. eigenvalues -- 5.32802 5.33745 5.34625 5.35662 5.37539 Alpha virt. eigenvalues -- 5.38554 5.39241 5.40651 5.41933 5.45200 Alpha virt. eigenvalues -- 5.47728 5.48444 5.52076 5.54383 5.55462 Alpha virt. eigenvalues -- 5.58640 5.60939 5.61773 5.63301 5.63564 Alpha virt. eigenvalues -- 5.65708 5.66461 5.69003 5.71969 5.74939 Alpha virt. eigenvalues -- 5.78704 5.90717 6.03392 6.10295 6.40681 Alpha virt. eigenvalues -- 6.45138 6.48713 6.56571 6.57163 6.62083 Alpha virt. eigenvalues -- 6.68845 6.72517 6.73643 6.77577 6.90356 Alpha virt. eigenvalues -- 6.94685 7.07245 7.37082 7.38215 7.39304 Alpha virt. eigenvalues -- 7.48697 7.71733 22.75451 22.80389 23.54986 Alpha virt. eigenvalues -- 23.59750 23.75882 23.79063 43.81433 44.31956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.239830 0.274208 0.286549 -0.026384 -0.021026 -0.043682 2 C 0.274208 4.747434 -0.025400 0.002889 -0.003221 0.010129 3 C 0.286549 -0.025400 4.812491 0.405452 0.388012 0.425302 4 H -0.026384 0.002889 0.405452 0.513212 -0.009819 -0.018457 5 H -0.021026 -0.003221 0.388012 -0.009819 0.495860 -0.011505 6 H -0.043682 0.010129 0.425302 -0.018457 -0.011505 0.520513 7 C 0.281161 -0.032555 -0.035655 -0.002528 -0.006627 0.004289 8 H -0.035300 -0.006890 0.004311 0.000079 -0.000217 -0.000172 9 H -0.028263 0.006135 -0.005424 0.000381 -0.001093 0.000279 10 H -0.024499 -0.003669 -0.005845 -0.000599 0.000996 -0.000176 11 C -0.022740 0.308643 -0.007415 -0.001031 0.001567 -0.003214 12 H -0.004268 -0.026101 -0.006305 0.000119 0.000075 0.000402 13 H 0.010968 -0.031687 0.000391 0.000051 -0.000040 -0.000002 14 H -0.003076 -0.036325 0.001056 0.000041 -0.000073 0.000132 15 C -0.050214 0.321801 -0.005496 0.000297 -0.001125 -0.007094 16 H -0.004950 -0.036601 -0.002502 -0.000053 0.000604 0.000104 17 H 0.013867 -0.030754 0.000236 0.000014 0.000034 0.000117 18 H -0.014191 -0.015406 -0.001194 0.000190 0.000158 -0.001206 19 O 0.006541 0.019946 -0.015985 0.000632 0.006418 0.000694 20 H -0.000940 -0.004591 0.001291 -0.000068 -0.000750 -0.000043 21 H -0.006463 -0.009991 0.003186 -0.000118 -0.000404 -0.000072 22 O -0.080502 0.255312 0.000470 -0.000105 0.000039 0.000050 23 H 0.007269 -0.023231 -0.000545 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.281161 -0.035300 -0.028263 -0.024499 -0.022740 -0.004268 2 C -0.032555 -0.006890 0.006135 -0.003669 0.308643 -0.026101 3 C -0.035655 0.004311 -0.005424 -0.005845 -0.007415 -0.006305 4 H -0.002528 0.000079 0.000381 -0.000599 -0.001031 0.000119 5 H -0.006627 -0.000217 -0.001093 0.000996 0.001567 0.000075 6 H 0.004289 -0.000172 0.000279 -0.000176 -0.003214 0.000402 7 C 4.820307 0.424942 0.403142 0.382416 -0.002150 0.002942 8 H 0.424942 0.504389 -0.016251 -0.016067 -0.000337 0.000056 9 H 0.403142 -0.016251 0.504303 -0.008590 0.000516 -0.000041 10 H 0.382416 -0.016067 -0.008590 0.519426 -0.000850 0.000090 11 C -0.002150 -0.000337 0.000516 -0.000850 4.894821 0.404414 12 H 0.002942 0.000056 -0.000041 0.000090 0.404414 0.537903 13 H -0.000406 -0.000184 -0.000002 0.000085 0.395197 -0.016442 14 H -0.003559 0.001092 0.000132 -0.001161 0.414815 -0.011262 15 C 0.003839 0.000920 -0.000259 0.000020 -0.031145 -0.005883 16 H 0.000485 0.000051 0.000016 -0.000102 0.006329 -0.000161 17 H -0.000557 -0.000046 0.000016 0.000011 -0.010041 0.000537 18 H -0.000656 -0.000133 -0.000008 -0.000048 -0.007060 -0.000835 19 O 0.007990 -0.002156 -0.000537 0.002602 0.002084 -0.000030 20 H 0.001669 -0.000064 0.000252 -0.000015 -0.000114 0.000001 21 H 0.001337 0.000177 -0.000399 -0.000053 0.000074 -0.000058 22 O -0.014178 0.018554 0.000045 0.000901 -0.033549 0.004702 23 H 0.001382 -0.001323 0.000024 -0.000025 -0.005494 0.000319 13 14 15 16 17 18 1 C 0.010968 -0.003076 -0.050214 -0.004950 0.013867 -0.014191 2 C -0.031687 -0.036325 0.321801 -0.036601 -0.030754 -0.015406 3 C 0.000391 0.001056 -0.005496 -0.002502 0.000236 -0.001194 4 H 0.000051 0.000041 0.000297 -0.000053 0.000014 0.000190 5 H -0.000040 -0.000073 -0.001125 0.000604 0.000034 0.000158 6 H -0.000002 0.000132 -0.007094 0.000104 0.000117 -0.001206 7 C -0.000406 -0.003559 0.003839 0.000485 -0.000557 -0.000656 8 H -0.000184 0.001092 0.000920 0.000051 -0.000046 -0.000133 9 H -0.000002 0.000132 -0.000259 0.000016 0.000016 -0.000008 10 H 0.000085 -0.001161 0.000020 -0.000102 0.000011 -0.000048 11 C 0.395197 0.414815 -0.031145 0.006329 -0.010041 -0.007060 12 H -0.016442 -0.011262 -0.005883 -0.000161 0.000537 -0.000835 13 H 0.549645 -0.018704 -0.011640 0.000087 0.003048 0.000551 14 H -0.018704 0.512860 0.007053 -0.000288 0.000001 -0.000298 15 C -0.011640 0.007053 4.892534 0.410936 0.398749 0.397376 16 H 0.000087 -0.000288 0.410936 0.531492 -0.017697 -0.015924 17 H 0.003048 0.000001 0.398749 -0.017697 0.556487 -0.018376 18 H 0.000551 -0.000298 0.397376 -0.015924 -0.018376 0.578532 19 O -0.000041 -0.000090 -0.028301 0.018259 0.000601 0.000459 20 H 0.000003 0.000002 0.002289 -0.000866 -0.000028 -0.000032 21 H -0.000007 -0.000001 0.003824 -0.001617 -0.000223 0.000088 22 O -0.001997 0.002870 -0.023355 -0.000293 -0.002775 0.005726 23 H 0.003207 -0.000572 -0.005397 -0.000596 0.003036 0.000331 19 20 21 22 23 1 C 0.006541 -0.000940 -0.006463 -0.080502 0.007269 2 C 0.019946 -0.004591 -0.009991 0.255312 -0.023231 3 C -0.015985 0.001291 0.003186 0.000470 -0.000545 4 H 0.000632 -0.000068 -0.000118 -0.000105 0.000024 5 H 0.006418 -0.000750 -0.000404 0.000039 0.000004 6 H 0.000694 -0.000043 -0.000072 0.000050 -0.000022 7 C 0.007990 0.001669 0.001337 -0.014178 0.001382 8 H -0.002156 -0.000064 0.000177 0.018554 -0.001323 9 H -0.000537 0.000252 -0.000399 0.000045 0.000024 10 H 0.002602 -0.000015 -0.000053 0.000901 -0.000025 11 C 0.002084 -0.000114 0.000074 -0.033549 -0.005494 12 H -0.000030 0.000001 -0.000058 0.004702 0.000319 13 H -0.000041 0.000003 -0.000007 -0.001997 0.003207 14 H -0.000090 0.000002 -0.000001 0.002870 -0.000572 15 C -0.028301 0.002289 0.003824 -0.023355 -0.005397 16 H 0.018259 -0.000866 -0.001617 -0.000293 -0.000596 17 H 0.000601 -0.000028 -0.000223 -0.002775 0.003036 18 H 0.000459 -0.000032 0.000088 0.005726 0.000331 19 O 7.775507 0.306745 0.297759 -0.014549 0.000454 20 H 0.306745 0.476045 -0.009955 0.000448 0.000010 21 H 0.297759 -0.009955 0.463249 0.020862 -0.000908 22 O -0.014549 0.000448 0.020862 7.921187 0.327028 23 H 0.000454 0.000010 -0.000908 0.327028 0.479517 Mulliken charges: 1 1 C 0.246103 2 C 0.339925 3 C -0.216980 4 H 0.135779 5 H 0.162135 6 H 0.123634 7 C -0.237030 8 H 0.124570 9 H 0.145629 10 H 0.155155 11 C -0.303317 12 H 0.119825 13 H 0.117920 14 H 0.135352 15 C -0.269729 16 H 0.113288 17 H 0.103743 18 H 0.091955 19 O -0.385001 20 H 0.228712 21 H 0.239713 22 O -0.386890 23 H 0.215510 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246103 2 C 0.339925 3 C 0.204568 7 C 0.188323 11 C 0.069780 15 C 0.039257 19 O 0.083425 22 O -0.171381 Electronic spatial extent (au): = 1052.4375 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5999 Y= 1.7988 Z= -0.6879 Tot= 2.0172 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0489 YY= -35.8293 ZZ= -44.0502 XY= -5.2957 XZ= 2.4614 YZ= 2.2690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2606 YY= 2.4802 ZZ= -5.7407 XY= -5.2957 XZ= 2.4614 YZ= 2.2690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1199 YYY= 8.4748 ZZZ= 12.6827 XYY= 4.9444 XXY= 7.1318 XXZ= -8.0736 XZZ= 1.9363 YZZ= 5.6967 YYZ= -5.4189 XYZ= 0.0355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.0702 YYYY= -402.4327 ZZZZ= -327.0242 XXXY= 7.4404 XXXZ= 24.3841 YYYX= 16.2034 YYYZ= 21.6858 ZZZX= -0.1601 ZZZY= 11.4525 XXYY= -147.0570 XXZZ= -129.5779 YYZZ= -113.7645 XXYZ= 10.2030 YYXZ= -4.7018 ZZXY= 6.6757 N-N= 4.425144566029D+02 E-N=-1.778210646966D+03 KE= 3.860646676709D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.475 -5.282 119.536 -0.894 1.887 112.684 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15700 LenP2D= 32441. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000411546 -0.000127339 0.000010312 2 6 -0.000019938 -0.000015693 0.000006190 3 6 -0.000290735 -0.000093009 0.000078737 4 1 -0.000472847 -0.000076312 -0.000045246 5 1 -0.000124453 -0.000239201 0.000346177 6 1 -0.000006497 0.000082270 -0.000131988 7 6 -0.000215287 0.000150034 0.000016626 8 1 -0.000813821 -0.000044877 0.000116565 9 1 0.000433578 0.000715185 0.000213582 10 1 0.000369374 -0.000818121 -0.000230654 11 6 -0.000092504 -0.000010422 -0.000030378 12 1 -0.000111013 0.000094888 -0.000077745 13 1 -0.000001923 0.000041232 0.000042357 14 1 -0.000129531 -0.000053448 -0.000073390 15 6 0.000027120 -0.000021762 0.000019238 16 1 0.000046708 -0.000092075 0.000067853 17 1 0.000076487 -0.000000821 0.000035826 18 1 0.000025638 0.000021873 0.000004858 19 8 0.000536950 0.000230815 -0.000119775 20 1 0.000701577 0.000352151 -0.000287230 21 1 0.000514628 0.000046363 0.000015132 22 8 -0.000042642 -0.000083291 0.000009006 23 1 0.000000677 -0.000058439 0.000013947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818121 RMS 0.000255661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt106 Step number 1 out of a maximum of 40 Point Number: 36 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 3.59373 # OF POINTS ALONG THE PATH = 106 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.162168 0.683449 -0.023198 2 6 0 0.460228 -0.656369 -0.159525 3 6 0 -0.218403 1.338633 1.288504 4 1 0 -0.051125 2.410174 1.205833 5 1 0 -1.242062 1.199324 1.652160 6 1 0 0.443360 0.891617 2.022886 7 6 0 -0.438246 1.494498 -1.213134 8 1 0 -0.438967 0.926855 -2.134237 9 1 0 -1.367075 2.049213 -1.080942 10 1 0 0.344224 2.265069 -1.246473 11 6 0 1.980579 -0.289407 -0.281797 12 1 0 2.356392 0.204473 0.610303 13 1 0 2.504682 -1.237912 -0.396486 14 1 0 2.168369 0.327586 -1.156065 15 6 0 0.248287 -1.607411 1.019710 16 1 0 -0.810558 -1.790935 1.173155 17 1 0 0.744712 -2.548382 0.787983 18 1 0 0.682486 -1.224897 1.939446 19 8 0 -2.350152 -0.377655 -0.043036 20 1 0 -3.113967 0.173687 -0.247843 21 1 0 -2.231569 -0.958154 -0.805583 22 8 0 -0.002075 -1.232887 -1.369942 23 1 0 0.493051 -2.040567 -1.541719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483602 0.000000 3 C 1.467307 2.556826 0.000000 4 H 2.122363 3.395493 1.087666 0.000000 5 H 2.058913 3.102191 1.095231 1.756046 0.000000 6 H 2.143935 2.675717 1.084929 1.793908 1.752931 7 C 1.466276 2.558042 2.516112 2.615288 2.990512 8 H 2.142977 2.686009 3.454471 3.675150 3.880207 9 H 2.106165 3.392377 2.727388 2.662961 2.864924 10 H 2.062609 3.119250 2.756981 2.488204 3.471914 11 C 2.367422 1.568783 3.154660 3.691694 4.042515 12 H 2.640812 2.220162 2.894105 3.319022 3.876088 13 H 3.308030 2.138723 4.110105 4.733720 4.916824 14 H 2.615613 2.208848 3.562978 3.852517 4.503009 15 C 2.550328 1.529704 2.994867 4.033024 3.240200 16 H 2.823871 2.162908 3.187185 4.269323 3.058968 17 H 3.453286 2.135044 4.035715 5.039368 4.328899 18 H 2.864821 2.185932 2.794103 3.780226 3.108579 19 O 2.431791 2.826567 3.043517 3.823243 2.566791 20 H 3.003904 3.670377 3.478757 4.061533 2.857616 21 H 2.754887 2.784643 3.703143 4.488403 3.416773 22 O 2.347699 1.418170 3.704976 4.461941 4.072630 23 H 3.186767 1.956411 4.464899 5.258732 4.869124 6 7 8 9 10 6 H 0.000000 7 C 3.407715 0.000000 8 H 4.249873 1.081966 0.000000 9 H 3.775109 1.089911 1.797360 0.000000 10 H 3.547521 1.098704 1.786710 1.732783 0.000000 11 C 3.011549 3.146494 3.281011 4.161077 3.183333 12 H 2.475328 3.577582 3.983513 4.486377 3.426733 13 H 3.825873 4.098024 4.046117 5.124858 4.202492 14 H 3.660535 2.856464 2.848535 3.933066 2.662616 15 C 2.699918 3.883139 4.103926 4.515865 4.487861 16 H 3.080655 4.077630 4.296895 4.487472 4.862026 17 H 3.667341 4.663554 4.692307 5.393552 5.241061 18 H 2.131613 4.311602 4.741581 4.903390 4.737548 19 O 3.699026 2.920525 3.118893 2.816625 3.961301 20 H 4.280912 3.136210 3.358775 2.695048 4.162959 21 H 4.310120 3.065551 2.920959 3.141246 4.149489 22 O 4.027804 2.766489 2.332276 3.566361 3.517225 23 H 4.615905 3.670418 3.166280 4.516490 4.318313 11 12 13 14 15 11 C 0.000000 12 H 1.086736 0.000000 13 H 1.089724 1.765245 0.000000 14 H 1.086412 1.780608 1.772245 0.000000 15 C 2.536117 2.809741 2.689509 3.487826 0.000000 16 H 3.487394 3.785238 3.709505 4.334444 1.085532 17 H 2.788327 3.194885 2.493550 3.751975 1.088834 18 H 2.737537 2.571318 2.962625 3.768321 1.086627 19 O 4.338205 4.787199 4.943114 4.706721 3.064901 20 H 5.115663 5.537345 5.795164 5.362055 4.010456 21 H 4.296948 4.940224 4.762110 4.597327 3.146890 22 O 2.450537 3.398491 2.689139 2.681725 2.431745 23 H 2.620440 3.625389 2.449994 2.926358 2.609301 16 17 18 19 20 16 H 0.000000 17 H 1.772272 0.000000 18 H 1.771096 1.755378 0.000000 19 O 2.418022 3.870507 3.720879 0.000000 20 H 3.344349 4.834460 4.599274 0.964022 0.000000 21 H 2.574529 3.731826 4.012237 0.965670 1.539729 22 O 2.726244 2.635309 3.379457 2.829410 3.594639 23 H 3.021962 2.397649 3.580462 3.618719 4.425790 21 22 23 21 H 0.000000 22 O 2.316165 0.000000 23 H 3.022758 0.962810 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0534190 1.7085678 1.5290897 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 442.9570808978 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 442.9213130152 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.45D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001042 -0.000274 -0.000080 Rot= 1.000000 -0.000068 0.000129 -0.000134 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6786048. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1499. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 1500 1352. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1499. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1466 616. Error on total polarization charges = 0.00886 SCF Done: E(RB3LYP) = -388.120011443 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25264313D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16664 -19.16629 -10.32449 -10.28891 -10.21321 Alpha occ. eigenvalues -- -10.21076 -10.20533 -10.18821 -1.07479 -1.04832 Alpha occ. eigenvalues -- -0.89263 -0.80255 -0.75737 -0.72587 -0.68173 Alpha occ. eigenvalues -- -0.58321 -0.57042 -0.53473 -0.52637 -0.50643 Alpha occ. eigenvalues -- -0.47778 -0.46177 -0.45296 -0.44181 -0.43320 Alpha occ. eigenvalues -- -0.42879 -0.42143 -0.41771 -0.39799 -0.39523 Alpha occ. eigenvalues -- -0.37114 -0.35338 -0.32234 Alpha virt. eigenvalues -- -0.13861 -0.00058 0.03025 0.04489 0.05660 Alpha virt. eigenvalues -- 0.06495 0.07319 0.08137 0.08326 0.10184 Alpha virt. eigenvalues -- 0.10302 0.11031 0.11715 0.12307 0.12882 Alpha virt. eigenvalues -- 0.13675 0.14395 0.14472 0.15113 0.17342 Alpha virt. eigenvalues -- 0.17905 0.19332 0.20705 0.21816 0.22683 Alpha virt. eigenvalues -- 0.24558 0.24800 0.26408 0.28012 0.29334 Alpha virt. eigenvalues -- 0.30453 0.31516 0.32565 0.33778 0.35142 Alpha virt. eigenvalues -- 0.35684 0.37647 0.38478 0.38707 0.39427 Alpha virt. eigenvalues -- 0.39913 0.40260 0.41098 0.42054 0.42171 Alpha virt. eigenvalues -- 0.43613 0.43623 0.44424 0.44827 0.45675 Alpha virt. eigenvalues -- 0.46018 0.46452 0.47286 0.48901 0.49495 Alpha virt. eigenvalues -- 0.49857 0.50646 0.52148 0.53258 0.54394 Alpha virt. eigenvalues -- 0.55069 0.56578 0.58779 0.61706 0.62064 Alpha virt. eigenvalues -- 0.64999 0.66713 0.68538 0.69552 0.70992 Alpha virt. eigenvalues -- 0.72276 0.74332 0.75303 0.76777 0.79340 Alpha virt. eigenvalues -- 0.79977 0.81418 0.83042 0.85032 0.86699 Alpha virt. eigenvalues -- 0.87569 0.88982 0.89787 0.90423 0.91557 Alpha virt. eigenvalues -- 0.92083 0.93663 0.95350 0.96068 0.96533 Alpha virt. eigenvalues -- 0.97821 0.99247 1.00919 1.01359 1.02098 Alpha virt. eigenvalues -- 1.04533 1.06053 1.07173 1.08192 1.08947 Alpha virt. eigenvalues -- 1.11237 1.12974 1.13648 1.15086 1.16170 Alpha virt. eigenvalues -- 1.16268 1.18734 1.19253 1.19737 1.22030 Alpha virt. eigenvalues -- 1.22838 1.24286 1.26086 1.27123 1.27836 Alpha virt. eigenvalues -- 1.29018 1.31945 1.32733 1.33024 1.33912 Alpha virt. eigenvalues -- 1.36029 1.37054 1.38487 1.38749 1.39732 Alpha virt. eigenvalues -- 1.41996 1.43459 1.45271 1.45938 1.46868 Alpha virt. eigenvalues -- 1.47855 1.47898 1.49935 1.50988 1.51466 Alpha virt. eigenvalues -- 1.51479 1.53448 1.53729 1.55590 1.56730 Alpha virt. eigenvalues -- 1.57183 1.59432 1.60876 1.63084 1.63282 Alpha virt. eigenvalues -- 1.67007 1.67440 1.68651 1.75502 1.76512 Alpha virt. eigenvalues -- 1.78260 1.83334 1.84702 1.86829 1.89004 Alpha virt. eigenvalues -- 1.90006 1.93808 1.94485 1.98091 1.98318 Alpha virt. eigenvalues -- 2.01430 2.02833 2.05351 2.06428 2.08087 Alpha virt. eigenvalues -- 2.11045 2.12838 2.14442 2.18512 2.22416 Alpha virt. eigenvalues -- 2.23565 2.26980 2.28931 2.32997 2.33884 Alpha virt. eigenvalues -- 2.41880 2.42984 2.43945 2.45441 2.47354 Alpha virt. eigenvalues -- 2.49144 2.50957 2.53168 2.54143 2.57613 Alpha virt. eigenvalues -- 2.59215 2.59432 2.63135 2.65584 2.66693 Alpha virt. eigenvalues -- 2.69066 2.69844 2.71723 2.72985 2.73746 Alpha virt. eigenvalues -- 2.75577 2.76080 2.76535 2.78844 2.79605 Alpha virt. eigenvalues -- 2.82230 2.82627 2.83669 2.84848 2.86198 Alpha virt. eigenvalues -- 2.87094 2.89960 2.90547 2.92190 2.95861 Alpha virt. eigenvalues -- 2.96887 2.98101 2.99492 2.99797 3.00728 Alpha virt. eigenvalues -- 3.01209 3.01760 3.03997 3.05178 3.06685 Alpha virt. eigenvalues -- 3.07783 3.08387 3.09249 3.12407 3.12971 Alpha virt. eigenvalues -- 3.15072 3.15531 3.16607 3.18867 3.19937 Alpha virt. eigenvalues -- 3.21630 3.23091 3.24088 3.24491 3.26520 Alpha virt. eigenvalues -- 3.28106 3.29602 3.30451 3.31942 3.33344 Alpha virt. eigenvalues -- 3.33842 3.34030 3.34720 3.35779 3.36510 Alpha virt. eigenvalues -- 3.37660 3.39805 3.40113 3.42066 3.43143 Alpha virt. eigenvalues -- 3.43591 3.45590 3.46337 3.46673 3.50161 Alpha virt. eigenvalues -- 3.50365 3.51104 3.51744 3.54539 3.55355 Alpha virt. eigenvalues -- 3.57173 3.58111 3.59176 3.59903 3.62299 Alpha virt. eigenvalues -- 3.63819 3.65778 3.66685 3.69291 3.70262 Alpha virt. eigenvalues -- 3.71707 3.72156 3.72504 3.73943 3.77590 Alpha virt. eigenvalues -- 3.78347 3.80929 3.82185 3.83565 3.84735 Alpha virt. eigenvalues -- 3.86833 3.87284 3.89089 3.90062 3.91538 Alpha virt. eigenvalues -- 3.93745 3.93959 3.95408 3.96762 3.97712 Alpha virt. eigenvalues -- 4.00124 4.00637 4.01271 4.03089 4.04464 Alpha virt. eigenvalues -- 4.05157 4.05354 4.06213 4.08324 4.08911 Alpha virt. eigenvalues -- 4.09661 4.10397 4.11700 4.12439 4.12926 Alpha virt. eigenvalues -- 4.13191 4.14096 4.15038 4.16774 4.17374 Alpha virt. eigenvalues -- 4.17865 4.19454 4.20814 4.21939 4.23182 Alpha virt. eigenvalues -- 4.23779 4.24464 4.28412 4.30899 4.31925 Alpha virt. eigenvalues -- 4.32779 4.36548 4.39170 4.40223 4.42231 Alpha virt. eigenvalues -- 4.43323 4.45877 4.46961 4.48797 4.51530 Alpha virt. eigenvalues -- 4.52930 4.54433 4.57442 4.59492 4.60711 Alpha virt. eigenvalues -- 4.63229 4.64873 4.65297 4.65848 4.67069 Alpha virt. eigenvalues -- 4.69453 4.71363 4.72860 4.73539 4.74997 Alpha virt. eigenvalues -- 4.76088 4.77492 4.78313 4.81561 4.81806 Alpha virt. eigenvalues -- 4.85348 4.90249 4.98339 5.03970 5.07077 Alpha virt. eigenvalues -- 5.07328 5.08528 5.08741 5.09969 5.12585 Alpha virt. eigenvalues -- 5.16134 5.17973 5.18461 5.21139 5.22207 Alpha virt. eigenvalues -- 5.24757 5.26456 5.27788 5.28814 5.31448 Alpha virt. eigenvalues -- 5.32833 5.33816 5.34826 5.35575 5.37672 Alpha virt. eigenvalues -- 5.38678 5.39248 5.40704 5.41967 5.45360 Alpha virt. eigenvalues -- 5.47660 5.48623 5.51976 5.54397 5.55461 Alpha virt. eigenvalues -- 5.58600 5.60901 5.61734 5.63271 5.63587 Alpha virt. eigenvalues -- 5.65717 5.66482 5.69264 5.72046 5.74999 Alpha virt. eigenvalues -- 5.78656 5.90611 6.03227 6.10194 6.40688 Alpha virt. eigenvalues -- 6.45054 6.48813 6.57027 6.57195 6.62185 Alpha virt. eigenvalues -- 6.68977 6.72511 6.73625 6.77625 6.90573 Alpha virt. eigenvalues -- 6.94846 7.07267 7.36932 7.38159 7.39244 Alpha virt. eigenvalues -- 7.48838 7.71889 22.75336 22.80227 23.54981 Alpha virt. eigenvalues -- 23.59835 23.75869 23.79051 43.82091 44.32104 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.237642 0.275653 0.284307 -0.026670 -0.020903 -0.043966 2 C 0.275653 4.747762 -0.025075 0.002802 -0.003259 0.010456 3 C 0.284307 -0.025075 4.813550 0.405609 0.388440 0.425184 4 H -0.026670 0.002802 0.405609 0.513527 -0.009855 -0.018499 5 H -0.020903 -0.003259 0.388440 -0.009855 0.496263 -0.011566 6 H -0.043966 0.010456 0.425184 -0.018499 -0.011566 0.520817 7 C 0.282387 -0.033180 -0.035488 -0.002391 -0.006527 0.004229 8 H -0.035379 -0.007173 0.004344 0.000085 -0.000227 -0.000171 9 H -0.028388 0.006349 -0.005814 0.000379 -0.000983 0.000282 10 H -0.024292 -0.004038 -0.005390 -0.000717 0.000954 -0.000186 11 C -0.023576 0.309594 -0.007151 -0.000991 0.001525 -0.003251 12 H -0.004239 -0.026297 -0.006246 0.000117 0.000075 0.000402 13 H 0.010885 -0.031569 0.000369 0.000050 -0.000038 -0.000001 14 H -0.003086 -0.036633 0.001025 0.000038 -0.000072 0.000138 15 C -0.049888 0.321669 -0.005347 0.000287 -0.001098 -0.007151 16 H -0.005161 -0.036185 -0.002588 -0.000053 0.000595 0.000120 17 H 0.013778 -0.030779 0.000233 0.000014 0.000034 0.000115 18 H -0.014099 -0.015710 -0.001141 0.000195 0.000144 -0.001189 19 O 0.007762 0.019649 -0.015440 0.000649 0.005960 0.000721 20 H -0.000976 -0.004636 0.001311 -0.000070 -0.000706 -0.000046 21 H -0.006665 -0.010263 0.003225 -0.000122 -0.000364 -0.000075 22 O -0.080469 0.254895 0.000497 -0.000105 0.000040 0.000051 23 H 0.007208 -0.023234 -0.000547 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.282387 -0.035379 -0.028388 -0.024292 -0.023576 -0.004239 2 C -0.033180 -0.007173 0.006349 -0.004038 0.309594 -0.026297 3 C -0.035488 0.004344 -0.005814 -0.005390 -0.007151 -0.006246 4 H -0.002391 0.000085 0.000379 -0.000717 -0.000991 0.000117 5 H -0.006527 -0.000227 -0.000983 0.000954 0.001525 0.000075 6 H 0.004229 -0.000171 0.000282 -0.000186 -0.003251 0.000402 7 C 4.820101 0.425104 0.404529 0.381024 -0.002269 0.002959 8 H 0.425104 0.504136 -0.016430 -0.015821 -0.000232 0.000050 9 H 0.404529 -0.016430 0.504863 -0.008966 0.000474 -0.000041 10 H 0.381024 -0.015821 -0.008966 0.521030 -0.000770 0.000080 11 C -0.002269 -0.000232 0.000474 -0.000770 4.894498 0.404432 12 H 0.002959 0.000050 -0.000041 0.000080 0.404432 0.538809 13 H -0.000385 -0.000188 -0.000001 0.000085 0.395337 -0.016492 14 H -0.003456 0.001072 0.000131 -0.001192 0.415043 -0.011382 15 C 0.003758 0.000910 -0.000282 0.000037 -0.031684 -0.005977 16 H 0.000517 0.000049 0.000018 -0.000103 0.006366 -0.000161 17 H -0.000552 -0.000046 0.000016 0.000011 -0.010098 0.000536 18 H -0.000667 -0.000131 -0.000008 -0.000047 -0.007058 -0.000816 19 O 0.007487 -0.002123 -0.001093 0.002711 0.002160 -0.000030 20 H 0.001713 -0.000068 0.000248 -0.000018 -0.000119 0.000001 21 H 0.001378 0.000208 -0.000403 -0.000055 0.000075 -0.000061 22 O -0.013990 0.018488 0.000066 0.000875 -0.033635 0.004715 23 H 0.001424 -0.001323 0.000024 -0.000029 -0.005371 0.000315 13 14 15 16 17 18 1 C 0.010885 -0.003086 -0.049888 -0.005161 0.013778 -0.014099 2 C -0.031569 -0.036633 0.321669 -0.036185 -0.030779 -0.015710 3 C 0.000369 0.001025 -0.005347 -0.002588 0.000233 -0.001141 4 H 0.000050 0.000038 0.000287 -0.000053 0.000014 0.000195 5 H -0.000038 -0.000072 -0.001098 0.000595 0.000034 0.000144 6 H -0.000001 0.000138 -0.007151 0.000120 0.000115 -0.001189 7 C -0.000385 -0.003456 0.003758 0.000517 -0.000552 -0.000667 8 H -0.000188 0.001072 0.000910 0.000049 -0.000046 -0.000131 9 H -0.000001 0.000131 -0.000282 0.000018 0.000016 -0.000008 10 H 0.000085 -0.001192 0.000037 -0.000103 0.000011 -0.000047 11 C 0.395337 0.415043 -0.031684 0.006366 -0.010098 -0.007058 12 H -0.016492 -0.011382 -0.005977 -0.000161 0.000536 -0.000816 13 H 0.550167 -0.018806 -0.011622 0.000089 0.003063 0.000535 14 H -0.018806 0.514013 0.007122 -0.000291 -0.000001 -0.000301 15 C -0.011622 0.007122 4.893018 0.411132 0.398930 0.397557 16 H 0.000089 -0.000291 0.411132 0.531550 -0.017695 -0.015967 17 H 0.003063 -0.000001 0.398930 -0.017695 0.556361 -0.018346 18 H 0.000535 -0.000301 0.397557 -0.015967 -0.018346 0.578522 19 O -0.000044 -0.000094 -0.028242 0.017889 0.000601 0.000464 20 H 0.000003 0.000003 0.002279 -0.000836 -0.000028 -0.000032 21 H -0.000007 -0.000001 0.003840 -0.001574 -0.000223 0.000092 22 O -0.001990 0.002864 -0.023506 -0.000274 -0.002744 0.005732 23 H 0.003190 -0.000584 -0.005452 -0.000588 0.003042 0.000330 19 20 21 22 23 1 C 0.007762 -0.000976 -0.006665 -0.080469 0.007208 2 C 0.019649 -0.004636 -0.010263 0.254895 -0.023234 3 C -0.015440 0.001311 0.003225 0.000497 -0.000547 4 H 0.000649 -0.000070 -0.000122 -0.000105 0.000024 5 H 0.005960 -0.000706 -0.000364 0.000040 0.000004 6 H 0.000721 -0.000046 -0.000075 0.000051 -0.000022 7 C 0.007487 0.001713 0.001378 -0.013990 0.001424 8 H -0.002123 -0.000068 0.000208 0.018488 -0.001323 9 H -0.001093 0.000248 -0.000403 0.000066 0.000024 10 H 0.002711 -0.000018 -0.000055 0.000875 -0.000029 11 C 0.002160 -0.000119 0.000075 -0.033635 -0.005371 12 H -0.000030 0.000001 -0.000061 0.004715 0.000315 13 H -0.000044 0.000003 -0.000007 -0.001990 0.003190 14 H -0.000094 0.000003 -0.000001 0.002864 -0.000584 15 C -0.028242 0.002279 0.003840 -0.023506 -0.005452 16 H 0.017889 -0.000836 -0.001574 -0.000274 -0.000588 17 H 0.000601 -0.000028 -0.000223 -0.002744 0.003042 18 H 0.000464 -0.000032 0.000092 0.005732 0.000330 19 O 7.772585 0.306835 0.297618 -0.015093 0.000471 20 H 0.306835 0.474744 -0.009882 0.000455 0.000011 21 H 0.297618 -0.009882 0.462553 0.021433 -0.000932 22 O -0.015093 0.000455 0.021433 7.922028 0.327176 23 H 0.000471 0.000011 -0.000932 0.327176 0.479671 Mulliken charges: 1 1 C 0.248134 2 C 0.339200 3 C -0.217866 4 H 0.135696 5 H 0.161563 6 H 0.123608 7 C -0.237706 8 H 0.124865 9 H 0.145029 10 H 0.154816 11 C -0.303297 12 H 0.119251 13 H 0.117372 14 H 0.134453 15 C -0.270291 16 H 0.113149 17 H 0.103777 18 H 0.091944 19 O -0.381402 20 H 0.229815 21 H 0.240205 22 O -0.387508 23 H 0.215191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248134 2 C 0.339200 3 C 0.203002 7 C 0.187004 11 C 0.067779 15 C 0.038579 19 O 0.088618 22 O -0.172316 Electronic spatial extent (au): = 1049.8231 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6794 Y= 1.7789 Z= -0.6919 Tot= 2.0260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0435 YY= -35.8839 ZZ= -44.0826 XY= -5.2688 XZ= 2.4534 YZ= 2.2468 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.2932 YY= 2.4527 ZZ= -5.7459 XY= -5.2688 XZ= 2.4534 YZ= 2.2468 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.0292 YYY= 8.3812 ZZZ= 12.6871 XYY= 4.8565 XXY= 7.1152 XXZ= -8.0287 XZZ= 1.9051 YZZ= 5.6971 YYZ= -5.4159 XYZ= 0.0545 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -365.0530 YYYY= -402.7095 ZZZZ= -327.3983 XXXY= 8.5615 XXXZ= 24.2191 YYYX= 16.8807 YYYZ= 21.6352 ZZZX= -0.2212 ZZZY= 11.4018 XXYY= -146.3354 XXZZ= -129.0983 YYZZ= -113.9003 XXYZ= 10.0113 YYXZ= -4.7995 ZZXY= 6.9677 N-N= 4.429213130152D+02 E-N=-1.779015053192D+03 KE= 3.860623350195D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.764 -4.738 119.365 -0.878 1.827 112.637 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15701 LenP2D= 32454. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000491629 -0.000158799 -0.000002855 2 6 -0.000011461 -0.000011932 0.000008222 3 6 -0.000313869 -0.000101670 0.000114592 4 1 -0.000479353 -0.000094459 -0.000050232 5 1 -0.000118285 -0.000222489 0.000358416 6 1 -0.000040654 0.000085071 -0.000155889 7 6 -0.000201022 0.000312324 -0.000007602 8 1 -0.000822070 0.000006295 0.000161230 9 1 0.000568359 0.000616120 0.000176034 10 1 0.000233031 -0.000961555 -0.000234704 11 6 -0.000102024 -0.000013698 -0.000028718 12 1 -0.000129445 0.000104790 -0.000081177 13 1 -0.000001856 0.000052851 0.000050861 14 1 -0.000144601 -0.000053160 -0.000074586 15 6 0.000026104 -0.000028332 0.000012769 16 1 0.000049113 -0.000109073 0.000068495 17 1 0.000080272 -0.000006399 0.000030977 18 1 0.000024197 0.000014306 0.000000631 19 8 0.000586421 0.000267719 -0.000119608 20 1 0.000781592 0.000384089 -0.000278069 21 1 0.000556032 0.000072766 0.000035826 22 8 -0.000047945 -0.000090677 0.000005539 23 1 -0.000000907 -0.000064087 0.000009847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000961555 RMS 0.000273689 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt107 Step number 1 out of a maximum of 40 Point Number: 37 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 3.69368 # OF POINTS ALONG THE PATH = 107 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.172644 0.680037 -0.022662 2 6 0 0.459283 -0.657094 -0.159474 3 6 0 -0.226226 1.336170 1.289675 4 1 0 -0.062531 2.408099 1.204418 5 1 0 -1.246126 1.194164 1.661432 6 1 0 0.442873 0.892935 2.019822 7 6 0 -0.443513 1.493927 -1.212294 8 1 0 -0.458229 0.925263 -2.132690 9 1 0 -1.359817 2.067518 -1.076153 10 1 0 0.355125 2.247778 -1.251666 11 6 0 1.977844 -0.289419 -0.282556 12 1 0 2.353104 0.207133 0.608393 13 1 0 2.504597 -1.236694 -0.395234 14 1 0 2.164735 0.326333 -1.157908 15 6 0 0.248931 -1.608285 1.020085 16 1 0 -0.809388 -1.793711 1.174789 17 1 0 0.746696 -2.548617 0.788655 18 1 0 0.683078 -1.224633 1.939419 19 8 0 -2.334733 -0.370993 -0.045500 20 1 0 -3.095091 0.183904 -0.254404 21 1 0 -2.217712 -0.956466 -0.804812 22 8 0 -0.003237 -1.235169 -1.369827 23 1 0 0.492981 -2.042177 -1.541511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485250 0.000000 3 C 1.468200 2.557940 0.000000 4 H 2.122275 3.395276 1.087702 0.000000 5 H 2.062247 3.106650 1.094789 1.755960 0.000000 6 H 2.143812 2.674358 1.085019 1.793332 1.752683 7 C 1.466632 2.559368 2.516337 2.611773 2.998724 8 H 2.143341 2.690588 3.454744 3.673101 3.884385 9 H 2.108157 3.401902 2.723425 2.645743 2.875769 10 H 2.060777 3.105159 2.761777 2.496495 3.487154 11 C 2.373181 1.567278 3.157907 3.694702 4.046491 12 H 2.645993 2.218799 2.896863 3.321865 3.877831 13 H 3.313652 2.138885 4.112900 4.736406 4.920047 14 H 2.622447 2.207388 3.567510 3.856818 4.509520 15 C 2.549797 1.529828 2.994707 4.032657 3.240408 16 H 2.821128 2.163720 3.185817 4.267772 3.058588 17 H 3.453640 2.135278 4.035984 5.039517 4.329144 18 H 2.865273 2.185758 2.794049 3.780595 3.106394 19 O 2.404124 2.810938 3.023723 3.801125 2.558984 20 H 2.973305 3.653747 3.455761 4.033810 2.847758 21 H 2.733532 2.769907 3.689047 4.472372 3.413436 22 O 2.347673 1.418820 3.706004 4.461351 4.078598 23 H 3.187540 1.956941 4.466106 5.258677 4.874140 6 7 8 9 10 6 H 0.000000 7 C 3.404915 0.000000 8 H 4.249281 1.082000 0.000000 9 H 3.770199 1.089565 1.798298 0.000000 10 H 3.542024 1.098937 1.785159 1.733298 0.000000 11 C 3.009160 3.147651 3.291337 4.162322 3.163821 12 H 2.472133 3.576564 3.991597 4.481575 3.408221 13 H 3.823418 4.100638 4.058466 5.129830 4.182732 14 H 3.658390 2.858180 2.861618 3.932031 2.641104 15 C 2.700590 3.884162 4.105963 4.527009 4.476757 16 H 3.082256 4.079288 4.295992 4.503199 4.855657 17 H 3.667746 4.665035 4.696162 5.405886 5.227010 18 H 2.132664 4.311969 4.744123 4.909720 4.727390 19 O 3.684856 2.901043 3.091587 2.821178 3.943112 20 H 4.265210 3.108790 3.321236 2.689693 4.142233 21 H 4.298552 3.052581 2.898266 3.155010 4.133563 22 O 4.027103 2.768868 2.335904 3.582499 3.503328 23 H 4.615245 3.672798 3.171749 4.531999 4.301945 11 12 13 14 15 11 C 0.000000 12 H 1.086819 0.000000 13 H 1.089722 1.764895 0.000000 14 H 1.086425 1.780312 1.772069 0.000000 15 C 2.534841 2.809409 2.688724 3.486646 0.000000 16 H 3.486461 3.784909 3.709142 4.333759 1.085521 17 H 2.786968 3.194871 2.492579 3.750370 1.088831 18 H 2.736461 2.571104 2.961197 3.767524 1.086668 19 O 4.319858 4.768399 4.928577 4.687102 3.056417 20 H 5.095046 5.516139 5.778792 5.338761 4.002343 21 H 4.280232 4.923766 4.748313 4.579966 3.136789 22 O 2.449751 3.397931 2.690550 2.680167 2.431971 23 H 2.619532 3.625127 2.451398 2.924338 2.609521 16 17 18 19 20 16 H 0.000000 17 H 1.772112 0.000000 18 H 1.770865 1.755346 0.000000 19 O 2.416591 3.864332 3.711575 0.000000 20 H 3.343350 4.828454 4.590359 0.964207 0.000000 21 H 2.569664 3.723143 4.002161 0.965934 1.540515 22 O 2.727072 2.635637 3.379682 2.817183 3.580154 23 H 3.022613 2.398025 3.580697 3.609277 4.414334 21 22 23 21 H 0.000000 22 O 2.302350 0.000000 23 H 3.011536 0.962793 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0619863 1.7108666 1.5358932 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 443.4011236976 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 443.3652941275 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15703 LenP2D= 32470. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.47D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001028 -0.000252 -0.000074 Rot= 1.000000 -0.000073 0.000127 -0.000117 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6831243. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 1504. Iteration 1 A*A^-1 deviation from orthogonality is 2.10D-15 for 1487 860. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1504. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1215 234. Error on total polarization charges = 0.00887 SCF Done: E(RB3LYP) = -388.120235452 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.25999062D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.16844 -19.16647 -10.32446 -10.28851 -10.21286 Alpha occ. eigenvalues -- -10.21062 -10.20463 -10.18798 -1.07461 -1.05006 Alpha occ. eigenvalues -- -0.89201 -0.80226 -0.75702 -0.72553 -0.68143 Alpha occ. eigenvalues -- -0.58293 -0.57211 -0.53450 -0.52609 -0.50648 Alpha occ. eigenvalues -- -0.47750 -0.46205 -0.45273 -0.44169 -0.43330 Alpha occ. eigenvalues -- -0.42888 -0.42117 -0.41771 -0.39774 -0.39512 Alpha occ. eigenvalues -- -0.37113 -0.35486 -0.32217 Alpha virt. eigenvalues -- -0.13764 -0.00062 0.03028 0.04492 0.05664 Alpha virt. eigenvalues -- 0.06500 0.07322 0.08115 0.08340 0.10201 Alpha virt. eigenvalues -- 0.10282 0.11013 0.11726 0.12300 0.12906 Alpha virt. eigenvalues -- 0.13665 0.14396 0.14509 0.15123 0.17371 Alpha virt. eigenvalues -- 0.17896 0.19329 0.20773 0.21827 0.22773 Alpha virt. eigenvalues -- 0.24603 0.24828 0.26354 0.27993 0.29327 Alpha virt. eigenvalues -- 0.30470 0.31497 0.32548 0.33869 0.35169 Alpha virt. eigenvalues -- 0.35722 0.37635 0.38482 0.38757 0.39395 Alpha virt. eigenvalues -- 0.39793 0.40243 0.41083 0.42070 0.42199 Alpha virt. eigenvalues -- 0.43589 0.43622 0.44419 0.44824 0.45722 Alpha virt. eigenvalues -- 0.46004 0.46443 0.47226 0.48912 0.49564 Alpha virt. eigenvalues -- 0.49855 0.50694 0.52045 0.53324 0.54509 Alpha virt. eigenvalues -- 0.55020 0.56615 0.58848 0.61762 0.62185 Alpha virt. eigenvalues -- 0.65082 0.66748 0.68507 0.69672 0.71112 Alpha virt. eigenvalues -- 0.72342 0.74302 0.75422 0.76776 0.79380 Alpha virt. eigenvalues -- 0.80054 0.81483 0.83142 0.85075 0.86729 Alpha virt. eigenvalues -- 0.87739 0.89223 0.89757 0.90530 0.91705 Alpha virt. eigenvalues -- 0.92139 0.93709 0.95276 0.96109 0.96581 Alpha virt. eigenvalues -- 0.97790 0.99379 1.00866 1.01361 1.02136 Alpha virt. eigenvalues -- 1.04565 1.05975 1.07072 1.08258 1.08969 Alpha virt. eigenvalues -- 1.11091 1.13049 1.13708 1.15205 1.16262 Alpha virt. eigenvalues -- 1.16465 1.18848 1.19192 1.19895 1.21951 Alpha virt. eigenvalues -- 1.22917 1.24386 1.26124 1.27249 1.27927 Alpha virt. eigenvalues -- 1.28997 1.31903 1.32676 1.33261 1.33986 Alpha virt. eigenvalues -- 1.36001 1.37118 1.38508 1.38836 1.39669 Alpha virt. eigenvalues -- 1.41964 1.43537 1.45368 1.46067 1.46817 Alpha virt. eigenvalues -- 1.47923 1.47975 1.50016 1.51003 1.51314 Alpha virt. eigenvalues -- 1.51575 1.53395 1.53763 1.55620 1.56848 Alpha virt. eigenvalues -- 1.57321 1.59525 1.60841 1.63241 1.63322 Alpha virt. eigenvalues -- 1.66637 1.67607 1.68618 1.75521 1.76187 Alpha virt. eigenvalues -- 1.78212 1.83411 1.84802 1.87009 1.88964 Alpha virt. eigenvalues -- 1.89930 1.93990 1.94397 1.98222 1.98327 Alpha virt. eigenvalues -- 2.01545 2.02804 2.05458 2.06320 2.08209 Alpha virt. eigenvalues -- 2.11110 2.12913 2.14619 2.18613 2.22523 Alpha virt. eigenvalues -- 2.23570 2.26789 2.28828 2.33345 2.34148 Alpha virt. eigenvalues -- 2.42150 2.43163 2.43835 2.45532 2.47522 Alpha virt. eigenvalues -- 2.49236 2.50855 2.53114 2.54322 2.57496 Alpha virt. eigenvalues -- 2.59042 2.59595 2.63246 2.65536 2.66849 Alpha virt. eigenvalues -- 2.69036 2.69958 2.71651 2.73245 2.73855 Alpha virt. eigenvalues -- 2.75757 2.76026 2.76691 2.78982 2.79684 Alpha virt. eigenvalues -- 2.82231 2.82808 2.83862 2.84808 2.86166 Alpha virt. eigenvalues -- 2.87222 2.89965 2.90539 2.92256 2.95700 Alpha virt. eigenvalues -- 2.96756 2.98230 2.99621 2.99832 3.00766 Alpha virt. eigenvalues -- 3.01178 3.01791 3.04035 3.05266 3.06649 Alpha virt. eigenvalues -- 3.07783 3.08418 3.09383 3.12411 3.13186 Alpha virt. eigenvalues -- 3.15143 3.15850 3.16760 3.18929 3.19982 Alpha virt. eigenvalues -- 3.21638 3.23326 3.24272 3.24313 3.26585 Alpha virt. eigenvalues -- 3.28057 3.29848 3.30447 3.31951 3.33498 Alpha virt. eigenvalues -- 3.34006 3.34398 3.34706 3.35664 3.36706 Alpha virt. eigenvalues -- 3.37673 3.39807 3.40051 3.42123 3.43217 Alpha virt. eigenvalues -- 3.43741 3.45606 3.46519 3.46712 3.50202 Alpha virt. eigenvalues -- 3.50454 3.51248 3.51719 3.54545 3.55447 Alpha virt. eigenvalues -- 3.57307 3.58323 3.59186 3.59935 3.62307 Alpha virt. eigenvalues -- 3.63850 3.65873 3.66608 3.69508 3.70111 Alpha virt. eigenvalues -- 3.71751 3.72161 3.72658 3.74165 3.77586 Alpha virt. eigenvalues -- 3.78425 3.80885 3.82340 3.83500 3.84965 Alpha virt. eigenvalues -- 3.86692 3.87297 3.89248 3.90101 3.91663 Alpha virt. eigenvalues -- 3.93799 3.94078 3.95523 3.96819 3.97611 Alpha virt. eigenvalues -- 4.00115 4.00624 4.01406 4.03161 4.04650 Alpha virt. eigenvalues -- 4.05156 4.05437 4.06379 4.08265 4.09026 Alpha virt. eigenvalues -- 4.09811 4.10568 4.11747 4.12352 4.13170 Alpha virt. eigenvalues -- 4.13213 4.14164 4.15092 4.17059 4.17492 Alpha virt. eigenvalues -- 4.17963 4.19655 4.20815 4.21993 4.23271 Alpha virt. eigenvalues -- 4.23943 4.24572 4.28495 4.31061 4.31967 Alpha virt. eigenvalues -- 4.32939 4.36584 4.38943 4.40347 4.42353 Alpha virt. eigenvalues -- 4.43540 4.46061 4.46865 4.49176 4.51470 Alpha virt. eigenvalues -- 4.53046 4.54424 4.57695 4.59576 4.60788 Alpha virt. eigenvalues -- 4.63195 4.64954 4.65353 4.65923 4.67174 Alpha virt. eigenvalues -- 4.69406 4.71360 4.73000 4.73617 4.75183 Alpha virt. eigenvalues -- 4.76094 4.77494 4.78518 4.81572 4.81975 Alpha virt. eigenvalues -- 4.85398 4.90434 4.98357 5.03913 5.07129 Alpha virt. eigenvalues -- 5.07353 5.08483 5.08659 5.10147 5.12333 Alpha virt. eigenvalues -- 5.16145 5.18020 5.18391 5.21090 5.22259 Alpha virt. eigenvalues -- 5.24823 5.26386 5.27699 5.28791 5.31705 Alpha virt. eigenvalues -- 5.32878 5.33903 5.35034 5.35503 5.37838 Alpha virt. eigenvalues -- 5.38794 5.39264 5.40819 5.42018 5.45514 Alpha virt. eigenvalues -- 5.47585 5.48799 5.51893 5.54391 5.55489 Alpha virt. eigenvalues -- 5.58571 5.60880 5.61702 5.63255 5.63618 Alpha virt. eigenvalues -- 5.65795 5.66520 5.69539 5.72138 5.75073 Alpha virt. eigenvalues -- 5.78601 5.90503 6.03059 6.10085 6.40684 Alpha virt. eigenvalues -- 6.44980 6.48925 6.57186 6.57574 6.62302 Alpha virt. eigenvalues -- 6.69118 6.72504 6.73609 6.77674 6.90807 Alpha virt. eigenvalues -- 6.95049 7.07292 7.36752 7.38110 7.39198 Alpha virt. eigenvalues -- 7.48984 7.72047 22.75140 22.80096 23.55046 Alpha virt. eigenvalues -- 23.59925 23.75866 23.79085 43.82794 44.32250 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.235365 0.277151 0.281789 -0.026984 -0.020721 -0.044297 2 C 0.277151 4.748264 -0.024746 0.002704 -0.003275 0.010784 3 C 0.281789 -0.024746 4.814739 0.405828 0.388827 0.425109 4 H -0.026984 0.002704 0.405828 0.513909 -0.009898 -0.018557 5 H -0.020721 -0.003275 0.388827 -0.009898 0.496743 -0.011631 6 H -0.044297 0.010784 0.425109 -0.018557 -0.011631 0.521189 7 C 0.283867 -0.033773 -0.035354 -0.002301 -0.006385 0.004168 8 H -0.035411 -0.007489 0.004391 0.000092 -0.000237 -0.000169 9 H -0.028516 0.006554 -0.006229 0.000380 -0.000872 0.000284 10 H -0.024208 -0.004368 -0.004932 -0.000827 0.000907 -0.000193 11 C -0.024563 0.310697 -0.006874 -0.000948 0.001479 -0.003289 12 H -0.004195 -0.026543 -0.006165 0.000114 0.000075 0.000399 13 H 0.010804 -0.031452 0.000345 0.000049 -0.000037 -0.000001 14 H -0.003133 -0.036881 0.000986 0.000036 -0.000071 0.000143 15 C -0.049545 0.321653 -0.005225 0.000278 -0.001063 -0.007210 16 H -0.005403 -0.035736 -0.002665 -0.000054 0.000583 0.000137 17 H 0.013682 -0.030809 0.000230 0.000014 0.000034 0.000113 18 H -0.013969 -0.016102 -0.001105 0.000199 0.000131 -0.001170 19 O 0.009122 0.019393 -0.014824 0.000670 0.005462 0.000749 20 H -0.001010 -0.004675 0.001330 -0.000072 -0.000657 -0.000048 21 H -0.006876 -0.010559 0.003261 -0.000126 -0.000320 -0.000079 22 O -0.080371 0.254334 0.000524 -0.000106 0.000040 0.000051 23 H 0.007150 -0.023253 -0.000548 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.283867 -0.035411 -0.028516 -0.024208 -0.024563 -0.004195 2 C -0.033773 -0.007489 0.006554 -0.004368 0.310697 -0.026543 3 C -0.035354 0.004391 -0.006229 -0.004932 -0.006874 -0.006165 4 H -0.002301 0.000092 0.000380 -0.000827 -0.000948 0.000114 5 H -0.006385 -0.000237 -0.000872 0.000907 0.001479 0.000075 6 H 0.004168 -0.000169 0.000284 -0.000193 -0.003289 0.000399 7 C 4.819757 0.425205 0.405928 0.379862 -0.002404 0.002964 8 H 0.425205 0.503948 -0.016601 -0.015574 -0.000134 0.000045 9 H 0.405928 -0.016601 0.505473 -0.009357 0.000433 -0.000040 10 H 0.379862 -0.015574 -0.009357 0.522627 -0.000681 0.000070 11 C -0.002404 -0.000134 0.000433 -0.000681 4.894199 0.404472 12 H 0.002964 0.000045 -0.000040 0.000070 0.404472 0.539760 13 H -0.000360 -0.000191 0.000001 0.000084 0.395486 -0.016547 14 H -0.003352 0.001053 0.000130 -0.001223 0.415240 -0.011508 15 C 0.003663 0.000899 -0.000303 0.000054 -0.032281 -0.006083 16 H 0.000552 0.000047 0.000020 -0.000102 0.006409 -0.000161 17 H -0.000547 -0.000046 0.000016 0.000010 -0.010159 0.000535 18 H -0.000674 -0.000130 -0.000008 -0.000046 -0.007057 -0.000796 19 O 0.006698 -0.002085 -0.001616 0.002832 0.002240 -0.000030 20 H 0.001745 -0.000072 0.000255 -0.000021 -0.000124 0.000001 21 H 0.001426 0.000240 -0.000405 -0.000056 0.000077 -0.000064 22 O -0.013784 0.018401 0.000088 0.000848 -0.033708 0.004730 23 H 0.001459 -0.001321 0.000023 -0.000032 -0.005245 0.000311 13 14 15 16 17 18 1 C 0.010804 -0.003133 -0.049545 -0.005403 0.013682 -0.013969 2 C -0.031452 -0.036881 0.321653 -0.035736 -0.030809 -0.016102 3 C 0.000345 0.000986 -0.005225 -0.002665 0.000230 -0.001105 4 H 0.000049 0.000036 0.000278 -0.000054 0.000014 0.000199 5 H -0.000037 -0.000071 -0.001063 0.000583 0.000034 0.000131 6 H -0.000001 0.000143 -0.007210 0.000137 0.000113 -0.001170 7 C -0.000360 -0.003352 0.003663 0.000552 -0.000547 -0.000674 8 H -0.000191 0.001053 0.000899 0.000047 -0.000046 -0.000130 9 H 0.000001 0.000130 -0.000303 0.000020 0.000016 -0.000008 10 H 0.000084 -0.001223 0.000054 -0.000102 0.000010 -0.000046 11 C 0.395486 0.415240 -0.032281 0.006409 -0.010159 -0.007057 12 H -0.016547 -0.011508 -0.006083 -0.000161 0.000535 -0.000796 13 H 0.550708 -0.018912 -0.011601 0.000092 0.003078 0.000519 14 H -0.018912 0.515232 0.007195 -0.000294 -0.000004 -0.000305 15 C -0.011601 0.007195 4.893358 0.411327 0.399137 0.397793 16 H 0.000092 -0.000294 0.411327 0.531640 -0.017692 -0.016013 17 H 0.003078 -0.000004 0.399137 -0.017692 0.556233 -0.018319 18 H 0.000519 -0.000305 0.397793 -0.016013 -0.018319 0.578525 19 O -0.000046 -0.000099 -0.028157 0.017494 0.000600 0.000469 20 H 0.000003 0.000003 0.002265 -0.000803 -0.000028 -0.000033 21 H -0.000007 -0.000002 0.003856 -0.001529 -0.000223 0.000096 22 O -0.001985 0.002854 -0.023668 -0.000251 -0.002712 0.005738 23 H 0.003173 -0.000596 -0.005501 -0.000579 0.003051 0.000330 19 20 21 22 23 1 C 0.009122 -0.001010 -0.006876 -0.080371 0.007150 2 C 0.019393 -0.004675 -0.010559 0.254334 -0.023253 3 C -0.014824 0.001330 0.003261 0.000524 -0.000548 4 H 0.000670 -0.000072 -0.000126 -0.000106 0.000024 5 H 0.005462 -0.000657 -0.000320 0.000040 0.000004 6 H 0.000749 -0.000048 -0.000079 0.000051 -0.000022 7 C 0.006698 0.001745 0.001426 -0.013784 0.001459 8 H -0.002085 -0.000072 0.000240 0.018401 -0.001321 9 H -0.001616 0.000255 -0.000405 0.000088 0.000023 10 H 0.002832 -0.000021 -0.000056 0.000848 -0.000032 11 C 0.002240 -0.000124 0.000077 -0.033708 -0.005245 12 H -0.000030 0.000001 -0.000064 0.004730 0.000311 13 H -0.000046 0.000003 -0.000007 -0.001985 0.003173 14 H -0.000099 0.000003 -0.000002 0.002854 -0.000596 15 C -0.028157 0.002265 0.003856 -0.023668 -0.005501 16 H 0.017494 -0.000803 -0.001529 -0.000251 -0.000579 17 H 0.000600 -0.000028 -0.000223 -0.002712 0.003051 18 H 0.000469 -0.000033 0.000096 0.005738 0.000330 19 O 7.768946 0.306983 0.297529 -0.015663 0.000490 20 H 0.306983 0.473308 -0.009811 0.000460 0.000011 21 H 0.297529 -0.009811 0.461746 0.022047 -0.000958 22 O -0.015663 0.000460 0.022047 7.922977 0.327344 23 H 0.000490 0.000011 -0.000958 0.327344 0.479810 Mulliken charges: 1 1 C 0.250269 2 C 0.338128 3 C -0.218691 4 H 0.135577 5 H 0.160879 6 H 0.123541 7 C -0.238362 8 H 0.125139 9 H 0.144364 10 H 0.154328 11 C -0.303266 12 H 0.118656 13 H 0.116800 14 H 0.133507 15 C -0.270840 16 H 0.112983 17 H 0.103805 18 H 0.091925 19 O -0.377156 20 H 0.230990 21 H 0.240738 22 O -0.388189 23 H 0.214876 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250269 2 C 0.338128 3 C 0.201307 7 C 0.185469 11 C 0.065697 15 C 0.037873 19 O 0.094571 22 O -0.173313 Electronic spatial extent (au): = 1047.0310 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7695 Y= 1.7534 Z= -0.6959 Tot= 2.0374 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0228 YY= -35.9500 ZZ= -44.1219 XY= -5.2385 XZ= 2.4450 YZ= 2.2254 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3421 YY= 2.4149 ZZ= -5.7570 XY= -5.2385 XZ= 2.4450 YZ= 2.2254 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9927 YYY= 8.2632 ZZZ= 12.6894 XYY= 4.7650 XXY= 7.0846 XXZ= -7.9750 XZZ= 1.8740 YZZ= 5.6926 YYZ= -5.4061 XYZ= 0.0791 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -363.7496 YYYY= -403.0453 ZZZZ= -327.8097 XXXY= 9.7609 XXXZ= 24.0465 YYYX= 17.6112 YYYZ= 21.6073 ZZZX= -0.2661 ZZZY= 11.3511 XXYY= -145.5853 XXZZ= -128.5931 YYZZ= -114.0564 XXYZ= 9.8175 YYXZ= -4.8892 ZZXY= 7.2648 N-N= 4.433652941275D+02 E-N=-1.779893042991D+03 KE= 3.860610122886D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.048 -4.173 119.153 -0.850 1.779 112.564 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15703 LenP2D= 32470. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559818 -0.000197278 -0.000006348 2 6 -0.000010112 -0.000013466 0.000010310 3 6 -0.000340291 -0.000108748 0.000120647 4 1 -0.000481178 -0.000104043 -0.000058840 5 1 -0.000135683 -0.000204767 0.000383464 6 1 -0.000060083 0.000073839 -0.000165908 7 6 -0.000181693 0.000269711 -0.000009362 8 1 -0.000810724 0.000007008 0.000139936 9 1 0.000521193 0.000619290 0.000159409 10 1 0.000237356 -0.000960749 -0.000228541 11 6 -0.000117969 -0.000009008 -0.000030096 12 1 -0.000150182 0.000115937 -0.000083533 13 1 -0.000003104 0.000065246 0.000055671 14 1 -0.000162567 -0.000047289 -0.000076303 15 6 0.000025318 -0.000038144 0.000008458 16 1 0.000051549 -0.000128783 0.000069843 17 1 0.000084947 -0.000013646 0.000026458 18 1 0.000022854 0.000005983 -0.000003359 19 8 0.000666427 0.000306434 -0.000108744 20 1 0.000856879 0.000436519 -0.000266381 21 1 0.000606391 0.000098606 0.000053948 22 8 -0.000055128 -0.000101120 0.000003538 23 1 -0.000004383 -0.000071529 0.000005733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000960749 RMS 0.000283833 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt108 Step number 1 out of a maximum of 40 Point Number: 38 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 3.79357 # OF POINTS ALONG THE PATH = 108 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.183894 0.676258 -0.022189 2 6 0 0.458217 -0.657955 -0.159439 3 6 0 -0.234402 1.333594 1.290837 4 1 0 -0.073468 2.405760 1.202804 5 1 0 -1.250429 1.189738 1.670970 6 1 0 0.441915 0.893905 2.016604 7 6 0 -0.448702 1.493278 -1.211627 8 1 0 -0.476348 0.923996 -2.131383 9 1 0 -1.352894 2.084439 -1.072292 10 1 0 0.365043 2.230703 -1.256381 11 6 0 1.974849 -0.289319 -0.283299 12 1 0 2.349459 0.209927 0.606528 13 1 0 2.504490 -1.235222 -0.393978 14 1 0 2.160791 0.325294 -1.159678 15 6 0 0.249547 -1.609381 1.020364 16 1 0 -0.808213 -1.796834 1.176379 17 1 0 0.748712 -2.549030 0.789197 18 1 0 0.683613 -1.224590 1.939311 19 8 0 -2.318202 -0.363622 -0.047622 20 1 0 -3.075155 0.194861 -0.260285 21 1 0 -2.203270 -0.954245 -0.803644 22 8 0 -0.004502 -1.237628 -1.369771 23 1 0 0.492843 -2.043927 -1.541406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487033 0.000000 3 C 1.469244 2.559158 0.000000 4 H 2.122258 3.394812 1.087745 0.000000 5 H 2.065900 3.111886 1.094306 1.755883 0.000000 6 H 2.143755 2.672770 1.085113 1.792651 1.752429 7 C 1.467109 2.560743 2.516694 2.608237 3.007369 8 H 2.143735 2.695281 3.455126 3.670795 3.889435 9 H 2.110035 3.410886 2.720141 2.629874 2.887295 10 H 2.059335 3.091327 2.766307 2.504103 3.501820 11 C 2.379220 1.565697 3.161098 3.696966 4.050826 12 H 2.651533 2.217368 2.899525 3.323824 3.879724 13 H 3.319547 2.139038 4.115695 4.738390 4.923805 14 H 2.629563 2.205904 3.571924 3.860256 4.516221 15 C 2.549302 1.529932 2.994740 4.032243 3.241648 16 H 2.818248 2.164555 3.184641 4.266421 3.059377 17 H 3.454068 2.135524 4.036450 5.039544 4.330413 18 H 2.865881 2.185551 2.794204 3.780881 3.105077 19 O 2.374294 2.794215 3.002372 3.777814 2.550809 20 H 2.940718 3.636231 3.431117 4.004850 2.837102 21 H 2.710553 2.754324 3.673895 4.455506 3.410027 22 O 2.347577 1.419518 3.707138 4.460625 4.085406 23 H 3.188323 1.957537 4.467453 5.258433 4.880056 6 7 8 9 10 6 H 0.000000 7 C 3.402047 0.000000 8 H 4.248518 1.082034 0.000000 9 H 3.765632 1.089242 1.799064 0.000000 10 H 3.536293 1.099081 1.783549 1.733952 0.000000 11 C 3.006569 3.148499 3.300896 4.163064 3.144658 12 H 2.468779 3.575246 3.998904 4.476566 3.389966 13 H 3.820773 4.103000 4.070159 5.134167 4.163365 14 H 3.656040 2.859430 2.873527 3.930420 2.620047 15 C 2.701100 3.885336 4.108337 4.537768 4.465776 16 H 3.083646 4.081256 4.295851 4.518570 4.849319 17 H 3.668031 4.666621 4.700263 5.417649 5.213198 18 H 2.133638 4.312465 4.746839 4.915972 4.717307 19 O 3.668876 2.880628 3.064710 2.823964 3.923191 20 H 4.247665 3.080453 3.284271 2.682544 4.119686 21 H 4.285611 3.038969 2.876272 3.166846 4.116442 22 O 4.026196 2.771312 2.339938 3.597608 3.489805 23 H 4.614422 3.675199 3.177416 4.546451 4.286028 11 12 13 14 15 11 C 0.000000 12 H 1.086908 0.000000 13 H 1.089726 1.764512 0.000000 14 H 1.086446 1.779997 1.771902 0.000000 15 C 2.533529 2.809052 2.687960 3.485456 0.000000 16 H 3.485497 3.784536 3.708831 4.333078 1.085511 17 H 2.785669 3.194934 2.491737 3.748842 1.088827 18 H 2.735327 2.570835 2.959720 3.766686 1.086710 19 O 4.300157 4.748045 4.913045 4.666117 3.047270 20 H 5.073213 5.493453 5.761549 5.314230 3.993620 21 H 4.262577 4.906244 4.733897 4.561689 3.126104 22 O 2.448988 3.397397 2.692066 2.678686 2.432178 23 H 2.618745 3.624983 2.453022 2.922494 2.609730 16 17 18 19 20 16 H 0.000000 17 H 1.771927 0.000000 18 H 1.770614 1.755318 0.000000 19 O 2.415024 3.857751 3.701360 0.000000 20 H 3.342136 4.822065 4.580545 0.964420 0.000000 21 H 2.564494 3.714119 3.991363 0.966237 1.541385 22 O 2.727918 2.635953 3.379895 2.804492 3.565374 23 H 3.023269 2.398397 3.580935 3.599555 4.402733 21 22 23 21 H 0.000000 22 O 2.288097 0.000000 23 H 3.000121 0.962772 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0713437 1.7131510 1.5431977 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 443.8811971806 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 443.8453027781 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15705 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.49D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001027 -0.000263 -0.000071 Rot= 1.000000 -0.000069 0.000118 -0.000105 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6840300. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 1506. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1507 1358. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 1506. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 1508 1407. Error on total polarization charges = 0.00889 SCF Done: E(RB3LYP) = -388.120471377 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26477568D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17090 -19.16629 -10.32440 -10.28808 -10.21246 Alpha occ. eigenvalues -- -10.21042 -10.20387 -10.18773 -1.07448 -1.05202 Alpha occ. eigenvalues -- -0.89131 -0.80193 -0.75660 -0.72517 -0.68109 Alpha occ. eigenvalues -- -0.58265 -0.57401 -0.53427 -0.52578 -0.50660 Alpha occ. eigenvalues -- -0.47720 -0.46239 -0.45245 -0.44153 -0.43349 Alpha occ. eigenvalues -- -0.42899 -0.42087 -0.41763 -0.39749 -0.39501 Alpha occ. eigenvalues -- -0.37113 -0.35649 -0.32200 Alpha virt. eigenvalues -- -0.13649 -0.00068 0.03030 0.04495 0.05670 Alpha virt. eigenvalues -- 0.06506 0.07324 0.08089 0.08356 0.10191 Alpha virt. eigenvalues -- 0.10288 0.10999 0.11737 0.12294 0.12935 Alpha virt. eigenvalues -- 0.13655 0.14398 0.14544 0.15135 0.17394 Alpha virt. eigenvalues -- 0.17889 0.19330 0.20839 0.21834 0.22861 Alpha virt. eigenvalues -- 0.24647 0.24851 0.26309 0.27974 0.29319 Alpha virt. eigenvalues -- 0.30486 0.31469 0.32525 0.33966 0.35197 Alpha virt. eigenvalues -- 0.35763 0.37616 0.38489 0.38803 0.39364 Alpha virt. eigenvalues -- 0.39669 0.40222 0.41080 0.42086 0.42229 Alpha virt. eigenvalues -- 0.43565 0.43617 0.44420 0.44805 0.45772 Alpha virt. eigenvalues -- 0.45988 0.46437 0.47167 0.48924 0.49634 Alpha virt. eigenvalues -- 0.49855 0.50745 0.51950 0.53391 0.54626 Alpha virt. eigenvalues -- 0.54978 0.56642 0.58931 0.61825 0.62324 Alpha virt. eigenvalues -- 0.65168 0.66780 0.68475 0.69791 0.71221 Alpha virt. eigenvalues -- 0.72402 0.74261 0.75573 0.76786 0.79412 Alpha virt. eigenvalues -- 0.80130 0.81547 0.83188 0.85179 0.86734 Alpha virt. eigenvalues -- 0.87944 0.89416 0.89752 0.90659 0.91823 Alpha virt. eigenvalues -- 0.92256 0.93765 0.95208 0.96163 0.96641 Alpha virt. eigenvalues -- 0.97759 0.99530 1.00816 1.01372 1.02175 Alpha virt. eigenvalues -- 1.04610 1.05893 1.06972 1.08325 1.08974 Alpha virt. eigenvalues -- 1.10923 1.13110 1.13786 1.15291 1.16350 Alpha virt. eigenvalues -- 1.16703 1.18920 1.19160 1.20041 1.21896 Alpha virt. eigenvalues -- 1.23033 1.24449 1.26159 1.27364 1.28019 Alpha virt. eigenvalues -- 1.28961 1.31853 1.32630 1.33507 1.34073 Alpha virt. eigenvalues -- 1.35960 1.37174 1.38548 1.38938 1.39648 Alpha virt. eigenvalues -- 1.41936 1.43626 1.45460 1.46170 1.46780 Alpha virt. eigenvalues -- 1.47974 1.48063 1.50092 1.51019 1.51169 Alpha virt. eigenvalues -- 1.51665 1.53350 1.53816 1.55660 1.56971 Alpha virt. eigenvalues -- 1.57451 1.59592 1.60788 1.63278 1.63549 Alpha virt. eigenvalues -- 1.66252 1.67679 1.68666 1.75566 1.75848 Alpha virt. eigenvalues -- 1.78159 1.83485 1.84932 1.87207 1.88915 Alpha virt. eigenvalues -- 1.89868 1.94120 1.94325 1.98146 1.98522 Alpha virt. eigenvalues -- 2.01601 2.02835 2.05519 2.06238 2.08327 Alpha virt. eigenvalues -- 2.11175 2.13020 2.14824 2.18705 2.22627 Alpha virt. eigenvalues -- 2.23597 2.26596 2.28727 2.33637 2.34565 Alpha virt. eigenvalues -- 2.42416 2.43354 2.43738 2.45621 2.47698 Alpha virt. eigenvalues -- 2.49328 2.50753 2.53052 2.54542 2.57386 Alpha virt. eigenvalues -- 2.58772 2.59878 2.63362 2.65453 2.67031 Alpha virt. eigenvalues -- 2.69015 2.70042 2.71617 2.73475 2.73995 Alpha virt. eigenvalues -- 2.75902 2.76001 2.76819 2.79148 2.79760 Alpha virt. eigenvalues -- 2.82241 2.82997 2.84119 2.84764 2.86140 Alpha virt. eigenvalues -- 2.87383 2.89969 2.90541 2.92335 2.95513 Alpha virt. eigenvalues -- 2.96643 2.98319 2.99638 2.99949 3.00795 Alpha virt. eigenvalues -- 3.01161 3.01844 3.04082 3.05348 3.06585 Alpha virt. eigenvalues -- 3.07778 3.08456 3.09518 3.12407 3.13387 Alpha virt. eigenvalues -- 3.15218 3.16086 3.17013 3.18985 3.20089 Alpha virt. eigenvalues -- 3.21642 3.23560 3.24112 3.24459 3.26676 Alpha virt. eigenvalues -- 3.28015 3.30066 3.30456 3.31931 3.33645 Alpha virt. eigenvalues -- 3.34026 3.34633 3.34977 3.35626 3.36835 Alpha virt. eigenvalues -- 3.37765 3.39783 3.40025 3.42162 3.43285 Alpha virt. eigenvalues -- 3.43921 3.45582 3.46608 3.46898 3.50161 Alpha virt. eigenvalues -- 3.50561 3.51353 3.51732 3.54559 3.55538 Alpha virt. eigenvalues -- 3.57429 3.58575 3.59221 3.60010 3.62320 Alpha virt. eigenvalues -- 3.63849 3.65927 3.66597 3.69703 3.69963 Alpha virt. eigenvalues -- 3.71701 3.72261 3.72845 3.74390 3.77594 Alpha virt. eigenvalues -- 3.78496 3.80897 3.82529 3.83464 3.85109 Alpha virt. eigenvalues -- 3.86543 3.87376 3.89408 3.90142 3.91803 Alpha virt. eigenvalues -- 3.93882 3.94179 3.95610 3.96892 3.97495 Alpha virt. eigenvalues -- 4.00030 4.00670 4.01582 4.03241 4.04796 Alpha virt. eigenvalues -- 4.05125 4.05534 4.06594 4.08190 4.09158 Alpha virt. eigenvalues -- 4.09986 4.10775 4.11753 4.12303 4.13126 Alpha virt. eigenvalues -- 4.13467 4.14351 4.15186 4.17351 4.17629 Alpha virt. eigenvalues -- 4.18088 4.19872 4.20829 4.22039 4.23355 Alpha virt. eigenvalues -- 4.24142 4.24686 4.28601 4.31194 4.32011 Alpha virt. eigenvalues -- 4.33117 4.36641 4.38697 4.40477 4.42464 Alpha virt. eigenvalues -- 4.43805 4.46230 4.46804 4.49556 4.51450 Alpha virt. eigenvalues -- 4.53141 4.54478 4.57949 4.59636 4.60908 Alpha virt. eigenvalues -- 4.63150 4.65032 4.65413 4.66008 4.67287 Alpha virt. eigenvalues -- 4.69426 4.71352 4.73148 4.73697 4.75357 Alpha virt. eigenvalues -- 4.76094 4.77486 4.78740 4.81589 4.82175 Alpha virt. eigenvalues -- 4.85479 4.90642 4.98377 5.03829 5.07132 Alpha virt. eigenvalues -- 5.07439 5.08384 5.08653 5.10341 5.12082 Alpha virt. eigenvalues -- 5.16142 5.18044 5.18372 5.21041 5.22336 Alpha virt. eigenvalues -- 5.24880 5.26308 5.27594 5.28764 5.31988 Alpha virt. eigenvalues -- 5.32934 5.33989 5.35202 5.35462 5.38028 Alpha virt. eigenvalues -- 5.38888 5.39289 5.40968 5.42060 5.45646 Alpha virt. eigenvalues -- 5.47494 5.48957 5.51819 5.54364 5.55540 Alpha virt. eigenvalues -- 5.58554 5.60868 5.61670 5.63253 5.63626 Alpha virt. eigenvalues -- 5.65929 5.66554 5.69814 5.72229 5.75154 Alpha virt. eigenvalues -- 5.78531 5.90394 6.02886 6.09958 6.40659 Alpha virt. eigenvalues -- 6.44918 6.49048 6.57206 6.58148 6.62439 Alpha virt. eigenvalues -- 6.69267 6.72495 6.73593 6.77721 6.91052 Alpha virt. eigenvalues -- 6.95307 7.07317 7.36540 7.38066 7.39167 Alpha virt. eigenvalues -- 7.49133 7.72197 22.74856 22.79988 23.55115 Alpha virt. eigenvalues -- 23.60015 23.75857 23.79073 43.83535 44.32393 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.233093 0.278680 0.278997 -0.027323 -0.020494 -0.044680 2 C 0.278680 4.748960 -0.024405 0.002597 -0.003268 0.011103 3 C 0.278997 -0.024405 4.816072 0.406101 0.389185 0.425082 4 H -0.027323 0.002597 0.406101 0.514370 -0.009949 -0.018633 5 H -0.020494 -0.003268 0.389185 -0.009949 0.497322 -0.011705 6 H -0.044680 0.011103 0.425082 -0.018633 -0.011705 0.521657 7 C 0.285607 -0.034326 -0.035267 -0.002261 -0.006202 0.004105 8 H -0.035397 -0.007834 0.004451 0.000099 -0.000246 -0.000168 9 H -0.028648 0.006746 -0.006659 0.000385 -0.000762 0.000284 10 H -0.024261 -0.004659 -0.004488 -0.000925 0.000859 -0.000199 11 C -0.025715 0.311957 -0.006578 -0.000904 0.001429 -0.003327 12 H -0.004134 -0.026841 -0.006059 0.000110 0.000075 0.000394 13 H 0.010726 -0.031335 0.000319 0.000048 -0.000035 -0.000001 14 H -0.003217 -0.037065 0.000940 0.000034 -0.000070 0.000148 15 C -0.049174 0.321755 -0.005144 0.000269 -0.001021 -0.007271 16 H -0.005679 -0.035253 -0.002728 -0.000055 0.000567 0.000154 17 H 0.013580 -0.030846 0.000229 0.000013 0.000034 0.000112 18 H -0.013798 -0.016586 -0.001087 0.000204 0.000120 -0.001149 19 O 0.010607 0.019194 -0.014139 0.000695 0.004925 0.000778 20 H -0.001037 -0.004707 0.001345 -0.000075 -0.000602 -0.000051 21 H -0.007089 -0.010880 0.003295 -0.000130 -0.000272 -0.000082 22 O -0.080172 0.253589 0.000549 -0.000106 0.000041 0.000053 23 H 0.007090 -0.023279 -0.000548 0.000024 0.000004 -0.000022 7 8 9 10 11 12 1 C 0.285607 -0.035397 -0.028648 -0.024261 -0.025715 -0.004134 2 C -0.034326 -0.007834 0.006746 -0.004659 0.311957 -0.026841 3 C -0.035267 0.004451 -0.006659 -0.004488 -0.006578 -0.006059 4 H -0.002261 0.000099 0.000385 -0.000925 -0.000904 0.000110 5 H -0.006202 -0.000246 -0.000762 0.000859 0.001429 0.000075 6 H 0.004105 -0.000168 0.000284 -0.000199 -0.003327 0.000394 7 C 4.819287 0.425251 0.407296 0.378900 -0.002552 0.002954 8 H 0.425251 0.503828 -0.016762 -0.015341 -0.000041 0.000042 9 H 0.407296 -0.016762 0.506198 -0.009779 0.000395 -0.000040 10 H 0.378900 -0.015341 -0.009779 0.524354 -0.000588 0.000059 11 C -0.002552 -0.000041 0.000395 -0.000588 4.893936 0.404537 12 H 0.002954 0.000042 -0.000040 0.000059 0.404537 0.540765 13 H -0.000331 -0.000195 0.000003 0.000082 0.395643 -0.016607 14 H -0.003243 0.001034 0.000130 -0.001255 0.415401 -0.011640 15 C 0.003556 0.000886 -0.000321 0.000071 -0.032933 -0.006201 16 H 0.000588 0.000045 0.000020 -0.000102 0.006457 -0.000162 17 H -0.000541 -0.000046 0.000017 0.000010 -0.010223 0.000534 18 H -0.000678 -0.000128 -0.000008 -0.000045 -0.007054 -0.000776 19 O 0.005640 -0.002049 -0.002114 0.002962 0.002325 -0.000029 20 H 0.001763 -0.000077 0.000273 -0.000025 -0.000130 0.000001 21 H 0.001479 0.000272 -0.000407 -0.000057 0.000080 -0.000068 22 O -0.013588 0.018301 0.000109 0.000822 -0.033768 0.004749 23 H 0.001488 -0.001317 0.000023 -0.000036 -0.005119 0.000306 13 14 15 16 17 18 1 C 0.010726 -0.003217 -0.049174 -0.005679 0.013580 -0.013798 2 C -0.031335 -0.037065 0.321755 -0.035253 -0.030846 -0.016586 3 C 0.000319 0.000940 -0.005144 -0.002728 0.000229 -0.001087 4 H 0.000048 0.000034 0.000269 -0.000055 0.000013 0.000204 5 H -0.000035 -0.000070 -0.001021 0.000567 0.000034 0.000120 6 H -0.000001 0.000148 -0.007271 0.000154 0.000112 -0.001149 7 C -0.000331 -0.003243 0.003556 0.000588 -0.000541 -0.000678 8 H -0.000195 0.001034 0.000886 0.000045 -0.000046 -0.000128 9 H 0.000003 0.000130 -0.000321 0.000020 0.000017 -0.000008 10 H 0.000082 -0.001255 0.000071 -0.000102 0.000010 -0.000045 11 C 0.395643 0.415401 -0.032933 0.006457 -0.010223 -0.007054 12 H -0.016607 -0.011640 -0.006201 -0.000162 0.000534 -0.000776 13 H 0.551274 -0.019022 -0.011576 0.000093 0.003091 0.000502 14 H -0.019022 0.516518 0.007273 -0.000297 -0.000006 -0.000307 15 C -0.011576 0.007273 4.893543 0.411511 0.399374 0.398091 16 H 0.000093 -0.000297 0.411511 0.531769 -0.017690 -0.016062 17 H 0.003091 -0.000006 0.399374 -0.017690 0.556103 -0.018294 18 H 0.000502 -0.000307 0.398091 -0.016062 -0.018294 0.578543 19 O -0.000050 -0.000103 -0.028045 0.017075 0.000598 0.000474 20 H 0.000004 0.000003 0.002247 -0.000767 -0.000027 -0.000034 21 H -0.000007 -0.000003 0.003871 -0.001481 -0.000222 0.000100 22 O -0.001981 0.002839 -0.023843 -0.000224 -0.002681 0.005746 23 H 0.003157 -0.000607 -0.005544 -0.000570 0.003062 0.000329 19 20 21 22 23 1 C 0.010607 -0.001037 -0.007089 -0.080172 0.007090 2 C 0.019194 -0.004707 -0.010880 0.253589 -0.023279 3 C -0.014139 0.001345 0.003295 0.000549 -0.000548 4 H 0.000695 -0.000075 -0.000130 -0.000106 0.000024 5 H 0.004925 -0.000602 -0.000272 0.000041 0.000004 6 H 0.000778 -0.000051 -0.000082 0.000053 -0.000022 7 C 0.005640 0.001763 0.001479 -0.013588 0.001488 8 H -0.002049 -0.000077 0.000272 0.018301 -0.001317 9 H -0.002114 0.000273 -0.000407 0.000109 0.000023 10 H 0.002962 -0.000025 -0.000057 0.000822 -0.000036 11 C 0.002325 -0.000130 0.000080 -0.033768 -0.005119 12 H -0.000029 0.000001 -0.000068 0.004749 0.000306 13 H -0.000050 0.000004 -0.000007 -0.001981 0.003157 14 H -0.000103 0.000003 -0.000003 0.002839 -0.000607 15 C -0.028045 0.002247 0.003871 -0.023843 -0.005544 16 H 0.017075 -0.000767 -0.001481 -0.000224 -0.000570 17 H 0.000598 -0.000027 -0.000222 -0.002681 0.003062 18 H 0.000474 -0.000034 0.000100 0.005746 0.000329 19 O 7.764430 0.307202 0.297513 -0.016259 0.000510 20 H 0.307202 0.471715 -0.009746 0.000464 0.000012 21 H 0.297513 -0.009746 0.460803 0.022707 -0.000987 22 O -0.016259 0.000464 0.022707 7.924065 0.327532 23 H 0.000510 0.000012 -0.000987 0.327532 0.479931 Mulliken charges: 1 1 C 0.252439 2 C 0.336704 3 C -0.219463 4 H 0.135414 5 H 0.160064 6 H 0.123418 7 C -0.238926 8 H 0.125393 9 H 0.143623 10 H 0.153643 11 C -0.303228 12 H 0.118032 13 H 0.116197 14 H 0.132517 15 C -0.271373 16 H 0.112787 17 H 0.103823 18 H 0.091898 19 O -0.372141 20 H 0.232249 21 H 0.241313 22 O -0.388945 23 H 0.214562 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.252439 2 C 0.336704 3 C 0.199433 7 C 0.183733 11 C 0.063519 15 C 0.037136 19 O 0.101420 22 O -0.174383 Electronic spatial extent (au): = 1044.0674 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.8715 Y= 1.7224 Z= -0.6999 Tot= 2.0533 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9841 YY= -36.0286 ZZ= -44.1701 XY= -5.2046 XZ= 2.4359 YZ= 2.2048 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4101 YY= 2.3656 ZZ= -5.7758 XY= -5.2046 XZ= 2.4359 YZ= 2.2048 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.0221 YYY= 8.1216 ZZZ= 12.6898 XYY= 4.6703 XXY= 7.0415 XXZ= -7.9107 XZZ= 1.8452 YZZ= 5.6810 YYZ= -5.3892 XYZ= 0.1093 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -362.1339 YYYY= -403.4539 ZZZZ= -328.2719 XXXY= 11.0381 XXXZ= 23.8641 YYYX= 18.3958 YYYZ= 21.6058 ZZZX= -0.2951 ZZZY= 11.3072 XXYY= -144.8054 XXZZ= -128.0690 YYZZ= -114.2420 XXYZ= 9.6231 YYXZ= -4.9692 ZZXY= 7.5673 N-N= 4.438453027781D+02 E-N=-1.780841763135D+03 KE= 3.860595428113D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.328 -3.588 118.908 -0.810 1.741 112.466 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15705 LenP2D= 32480. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649041 -0.000241371 -0.000014580 2 6 -0.000008512 -0.000015411 0.000012531 3 6 -0.000373892 -0.000117175 0.000127435 4 1 -0.000483327 -0.000118072 -0.000072945 5 1 -0.000155365 -0.000182325 0.000416307 6 1 -0.000082083 0.000059897 -0.000180712 7 6 -0.000163590 0.000230771 -0.000006427 8 1 -0.000799727 0.000000908 0.000107995 9 1 0.000472807 0.000615394 0.000133831 10 1 0.000244205 -0.000956879 -0.000213265 11 6 -0.000138143 -0.000004215 -0.000033142 12 1 -0.000175158 0.000127827 -0.000086080 13 1 -0.000004612 0.000081861 0.000056185 14 1 -0.000183828 -0.000037343 -0.000077339 15 6 0.000025245 -0.000049681 0.000004304 16 1 0.000055309 -0.000152503 0.000072789 17 1 0.000091299 -0.000022337 0.000022619 18 1 0.000021919 -0.000003330 -0.000007327 19 8 0.000765039 0.000351599 -0.000093817 20 1 0.000946791 0.000502671 -0.000248199 21 1 0.000668202 0.000128641 0.000076022 22 8 -0.000064707 -0.000116246 0.000001668 23 1 -0.000008831 -0.000082680 0.000002146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000956879 RMS 0.000298325 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt109 Step number 1 out of a maximum of 40 Point Number: 39 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 3.89348 # OF POINTS ALONG THE PATH = 109 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.196023 0.672065 -0.021814 2 6 0 0.457027 -0.658963 -0.159427 3 6 0 -0.242941 1.330906 1.291957 4 1 0 -0.083834 2.403142 1.200920 5 1 0 -1.254969 1.186138 1.680794 6 1 0 0.440484 0.894490 2.013177 7 6 0 -0.453775 1.492541 -1.211179 8 1 0 -0.493094 0.923039 -2.130420 9 1 0 -1.346484 2.099778 -1.069501 10 1 0 0.373909 2.214054 -1.260424 11 6 0 1.971578 -0.289088 -0.284046 12 1 0 2.345449 0.212802 0.604721 13 1 0 2.504355 -1.233463 -0.392821 14 1 0 2.156545 0.324559 -1.161344 15 6 0 0.250148 -1.610701 1.020554 16 1 0 -0.807019 -1.800308 1.177937 17 1 0 0.750768 -2.549627 0.789628 18 1 0 0.684101 -1.224763 1.939124 19 8 0 -2.300522 -0.355533 -0.049332 20 1 0 -3.054161 0.206573 -0.265321 21 1 0 -2.188279 -0.951469 -0.802034 22 8 0 -0.005889 -1.240311 -1.369763 23 1 0 0.492624 -2.045862 -1.541385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488975 0.000000 3 C 1.470464 2.560478 0.000000 4 H 2.122331 3.394048 1.087792 0.000000 5 H 2.069906 3.117971 1.093779 1.755829 0.000000 6 H 2.143782 2.670899 1.085213 1.791842 1.752169 7 C 1.467722 2.562170 2.517194 2.604663 3.016505 8 H 2.144169 2.700050 3.455662 3.668246 3.895514 9 H 2.111771 3.419289 2.717619 2.615555 2.899523 10 H 2.058327 3.077877 2.770398 2.510677 3.515767 11 C 2.385597 1.564033 3.164215 3.698370 4.055551 12 H 2.657545 2.215859 2.902105 3.324824 3.881794 13 H 3.325767 2.139176 4.118507 4.739580 4.928170 14 H 2.637018 2.204431 3.576165 3.862654 4.523107 15 C 2.548846 1.530019 2.994970 4.031750 3.244010 16 H 2.815199 2.165415 3.183659 4.265268 3.061435 17 H 3.454583 2.135790 4.037118 5.039408 4.332793 18 H 2.866679 2.185317 2.794579 3.781053 3.104701 19 O 2.342143 2.776377 2.979392 3.753282 2.542296 20 H 2.906017 3.617846 3.404732 3.974622 2.825597 21 H 2.685831 2.737909 3.657646 4.437784 3.406591 22 O 2.347403 1.420271 3.708383 4.459735 4.093135 23 H 3.189115 1.958204 4.468942 5.257963 4.886956 6 7 8 9 10 6 H 0.000000 7 C 3.399094 0.000000 8 H 4.247562 1.082074 0.000000 9 H 3.761499 1.088916 1.799594 0.000000 10 H 3.530176 1.099121 1.781940 1.734723 0.000000 11 C 3.003721 3.148986 3.309525 4.163310 3.125953 12 H 2.465226 3.573637 4.005341 4.471472 3.372054 13 H 3.817928 4.105039 4.080987 5.137835 4.144503 14 H 3.653392 2.860147 2.884072 3.928237 2.599577 15 C 2.701391 3.886676 4.111068 4.548100 4.454989 16 H 3.084773 4.083566 4.296556 4.533505 4.843067 17 H 3.668145 4.668327 4.704602 5.428793 5.199749 18 H 2.134494 4.313110 4.749740 4.922161 4.707312 19 O 3.650975 2.859325 3.038498 2.824799 3.901552 20 H 4.228159 3.051290 3.248228 2.673405 4.095348 21 H 4.271226 3.024746 2.855177 3.176518 4.098227 22 O 4.025036 2.773848 2.344365 3.611585 3.476901 23 H 4.613383 3.677636 3.183233 4.559750 4.270821 11 12 13 14 15 11 C 0.000000 12 H 1.087005 0.000000 13 H 1.089737 1.764092 0.000000 14 H 1.086475 1.779652 1.771731 0.000000 15 C 2.532185 2.808623 2.687264 3.484288 0.000000 16 H 3.484506 3.784077 3.708611 4.332437 1.085506 17 H 2.784454 3.195029 2.491092 3.747458 1.088820 18 H 2.734149 2.570467 2.958271 3.765819 1.086755 19 O 4.279059 4.726081 4.896488 4.643764 3.037436 20 H 5.050157 5.469259 5.743437 5.288501 3.984271 21 H 4.243991 4.887655 4.718876 4.542559 3.114857 22 O 2.448261 3.396898 2.693658 2.677383 2.432357 23 H 2.618102 3.624954 2.454843 2.920952 2.609921 16 17 18 19 20 16 H 0.000000 17 H 1.771712 0.000000 18 H 1.770339 1.755292 0.000000 19 O 2.413320 3.850750 3.690189 0.000000 20 H 3.340690 4.815292 4.569782 0.964669 0.000000 21 H 2.559041 3.704793 3.979850 0.966591 1.542360 22 O 2.728769 2.636249 3.380099 2.791364 3.550384 23 H 3.023918 2.398758 3.581175 3.589582 4.391069 21 22 23 21 H 0.000000 22 O 2.273449 0.000000 23 H 2.988574 0.962747 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0815374 1.7153966 1.5510162 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 444.3989213376 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 444.3629592770 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15715 LenP2D= 32495. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.51D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001032 -0.000287 -0.000076 Rot= 1.000000 -0.000058 0.000104 -0.000094 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6795075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1501. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 632 39. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1501. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 1503 1401. Error on total polarization charges = 0.00890 SCF Done: E(RB3LYP) = -388.120723281 A.U. after 9 cycles NFock= 9 Conv=0.43D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26583365D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15715 LenP2D= 32495. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.43D-01 1.59D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.51D-02 1.77D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.72D-04 2.77D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.45D-07 9.69D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.26D-09 2.64D-06. 52 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.40D-12 1.39D-07. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.68D-15 3.85D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 390 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17372 -19.16610 -10.32431 -10.28760 -10.21200 Alpha occ. eigenvalues -- -10.21016 -10.20306 -10.18746 -1.07442 -1.05420 Alpha occ. eigenvalues -- -0.89051 -0.80156 -0.75612 -0.72479 -0.68073 Alpha occ. eigenvalues -- -0.58237 -0.57615 -0.53402 -0.52543 -0.50679 Alpha occ. eigenvalues -- -0.47689 -0.46280 -0.45211 -0.44130 -0.43378 Alpha occ. eigenvalues -- -0.42909 -0.42052 -0.41748 -0.39724 -0.39489 Alpha occ. eigenvalues -- -0.37114 -0.35829 -0.32181 Alpha virt. eigenvalues -- -0.13511 -0.00076 0.03030 0.04500 0.05679 Alpha virt. eigenvalues -- 0.06511 0.07326 0.08061 0.08374 0.10167 Alpha virt. eigenvalues -- 0.10309 0.10988 0.11748 0.12287 0.12968 Alpha virt. eigenvalues -- 0.13646 0.14401 0.14573 0.15149 0.17414 Alpha virt. eigenvalues -- 0.17884 0.19335 0.20902 0.21836 0.22948 Alpha virt. eigenvalues -- 0.24690 0.24871 0.26274 0.27954 0.29312 Alpha virt. eigenvalues -- 0.30503 0.31431 0.32499 0.34071 0.35228 Alpha virt. eigenvalues -- 0.35808 0.37592 0.38501 0.38843 0.39337 Alpha virt. eigenvalues -- 0.39547 0.40199 0.41087 0.42099 0.42260 Alpha virt. eigenvalues -- 0.43543 0.43607 0.44425 0.44773 0.45823 Alpha virt. eigenvalues -- 0.45973 0.46432 0.47110 0.48935 0.49695 Alpha virt. eigenvalues -- 0.49869 0.50797 0.51863 0.53459 0.54734 Alpha virt. eigenvalues -- 0.54952 0.56661 0.59028 0.61895 0.62483 Alpha virt. eigenvalues -- 0.65258 0.66810 0.68442 0.69905 0.71315 Alpha virt. eigenvalues -- 0.72457 0.74227 0.75743 0.76806 0.79434 Alpha virt. eigenvalues -- 0.80204 0.81613 0.83188 0.85339 0.86728 Alpha virt. eigenvalues -- 0.88172 0.89520 0.89817 0.90814 0.91914 Alpha virt. eigenvalues -- 0.92416 0.93827 0.95152 0.96229 0.96718 Alpha virt. eigenvalues -- 0.97730 0.99691 1.00772 1.01393 1.02215 Alpha virt. eigenvalues -- 1.04678 1.05809 1.06875 1.08393 1.08967 Alpha virt. eigenvalues -- 1.10748 1.13160 1.13883 1.15340 1.16454 Alpha virt. eigenvalues -- 1.16958 1.18904 1.19209 1.20159 1.21868 Alpha virt. eigenvalues -- 1.23193 1.24479 1.26189 1.27462 1.28112 Alpha virt. eigenvalues -- 1.28911 1.31795 1.32608 1.33750 1.34167 Alpha virt. eigenvalues -- 1.35907 1.37224 1.38604 1.39039 1.39682 Alpha virt. eigenvalues -- 1.41911 1.43727 1.45556 1.46237 1.46759 Alpha virt. eigenvalues -- 1.48011 1.48164 1.50151 1.51037 1.51054 Alpha virt. eigenvalues -- 1.51748 1.53312 1.53890 1.55707 1.57103 Alpha virt. eigenvalues -- 1.57569 1.59632 1.60726 1.63297 1.63847 Alpha virt. eigenvalues -- 1.65863 1.67630 1.68793 1.75391 1.75756 Alpha virt. eigenvalues -- 1.78099 1.83559 1.85096 1.87421 1.88864 Alpha virt. eigenvalues -- 1.89824 1.94102 1.94353 1.98028 1.98731 Alpha virt. eigenvalues -- 2.01596 2.02922 2.05538 2.06185 2.08435 Alpha virt. eigenvalues -- 2.11237 2.13161 2.15066 2.18787 2.22727 Alpha virt. eigenvalues -- 2.23642 2.26395 2.28640 2.33868 2.35142 Alpha virt. eigenvalues -- 2.42652 2.43540 2.43696 2.45714 2.47887 Alpha virt. eigenvalues -- 2.49418 2.50660 2.52993 2.54789 2.57277 Alpha virt. eigenvalues -- 2.58511 2.60174 2.63512 2.65350 2.67234 Alpha virt. eigenvalues -- 2.69010 2.70096 2.71627 2.73644 2.74176 Alpha virt. eigenvalues -- 2.75896 2.76141 2.76939 2.79328 2.79833 Alpha virt. eigenvalues -- 2.82263 2.83177 2.84435 2.84714 2.86140 Alpha virt. eigenvalues -- 2.87574 2.89961 2.90570 2.92431 2.95306 Alpha virt. eigenvalues -- 2.96554 2.98354 2.99627 3.00056 3.00801 Alpha virt. eigenvalues -- 3.01180 3.01920 3.04135 3.05420 3.06495 Alpha virt. eigenvalues -- 3.07771 3.08501 3.09648 3.12407 3.13571 Alpha virt. eigenvalues -- 3.15297 3.16222 3.17356 3.19042 3.20261 Alpha virt. eigenvalues -- 3.21648 3.23762 3.23926 3.24644 3.26803 Alpha virt. eigenvalues -- 3.27984 3.30246 3.30490 3.31893 3.33776 Alpha virt. eigenvalues -- 3.34032 3.34622 3.35213 3.35927 3.36930 Alpha virt. eigenvalues -- 3.37924 3.39749 3.40021 3.42192 3.43349 Alpha virt. eigenvalues -- 3.44120 3.45527 3.46692 3.47128 3.50119 Alpha virt. eigenvalues -- 3.50650 3.51309 3.51846 3.54592 3.55625 Alpha virt. eigenvalues -- 3.57535 3.58788 3.59375 3.60130 3.62334 Alpha virt. eigenvalues -- 3.63832 3.65902 3.66683 3.69741 3.69945 Alpha virt. eigenvalues -- 3.71588 3.72414 3.73088 3.74608 3.77627 Alpha virt. eigenvalues -- 3.78561 3.80966 3.82761 3.83460 3.85160 Alpha virt. eigenvalues -- 3.86398 3.87525 3.89563 3.90190 3.91958 Alpha virt. eigenvalues -- 3.93990 3.94272 3.95678 3.96972 3.97377 Alpha virt. eigenvalues -- 3.99893 4.00758 4.01786 4.03337 4.04880 Alpha virt. eigenvalues -- 4.05116 4.05608 4.06836 4.08107 4.09303 Alpha virt. eigenvalues -- 4.10183 4.11028 4.11701 4.12330 4.13068 Alpha virt. eigenvalues -- 4.13699 4.14653 4.15305 4.17614 4.17814 Alpha virt. eigenvalues -- 4.18245 4.20106 4.20855 4.22083 4.23436 Alpha virt. eigenvalues -- 4.24376 4.24806 4.28727 4.31297 4.32057 Alpha virt. eigenvalues -- 4.33314 4.36727 4.38446 4.40603 4.42575 Alpha virt. eigenvalues -- 4.44108 4.46323 4.46853 4.49919 4.51471 Alpha virt. eigenvalues -- 4.53202 4.54612 4.58200 4.59683 4.61062 Alpha virt. eigenvalues -- 4.63098 4.65128 4.65479 4.66106 4.67397 Alpha virt. eigenvalues -- 4.69515 4.71344 4.73290 4.73795 4.75511 Alpha virt. eigenvalues -- 4.76093 4.77471 4.78965 4.81616 4.82406 Alpha virt. eigenvalues -- 4.85588 4.90873 4.98406 5.03721 5.07143 Alpha virt. eigenvalues -- 5.07537 5.08269 5.08680 5.10541 5.11856 Alpha virt. eigenvalues -- 5.16128 5.18038 5.18395 5.20996 5.22435 Alpha virt. eigenvalues -- 5.24927 5.26229 5.27478 5.28737 5.32285 Alpha virt. eigenvalues -- 5.33003 5.34065 5.35221 5.35567 5.38238 Alpha virt. eigenvalues -- 5.38952 5.39332 5.41160 5.42092 5.45754 Alpha virt. eigenvalues -- 5.47385 5.49095 5.51758 5.54318 5.55613 Alpha virt. eigenvalues -- 5.58550 5.60864 5.61639 5.63270 5.63615 Alpha virt. eigenvalues -- 5.66117 5.66580 5.70088 5.72318 5.75241 Alpha virt. eigenvalues -- 5.78441 5.90285 6.02707 6.09804 6.40607 Alpha virt. eigenvalues -- 6.44870 6.49179 6.57219 6.58792 6.62607 Alpha virt. eigenvalues -- 6.69423 6.72484 6.73576 6.77768 6.91299 Alpha virt. eigenvalues -- 6.95640 7.07339 7.36293 7.38025 7.39149 Alpha virt. eigenvalues -- 7.49287 7.72330 22.74485 22.79890 23.55189 Alpha virt. eigenvalues -- 23.60106 23.75838 23.79017 43.84307 44.32529 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230884 0.280217 0.275931 -0.027689 -0.020226 -0.045122 2 C 0.280217 4.749869 -0.024042 0.002483 -0.003242 0.011405 3 C 0.275931 -0.024042 4.817562 0.406430 0.389523 0.425118 4 H -0.027689 0.002483 0.406430 0.514926 -0.010010 -0.018732 5 H -0.020226 -0.003242 0.389523 -0.010010 0.498014 -0.011787 6 H -0.045122 0.011405 0.425118 -0.018732 -0.011787 0.522234 7 C 0.287607 -0.034825 -0.035243 -0.002271 -0.005974 0.004041 8 H -0.035330 -0.008202 0.004525 0.000106 -0.000254 -0.000167 9 H -0.028783 0.006926 -0.007095 0.000393 -0.000653 0.000283 10 H -0.024468 -0.004911 -0.004070 -0.001012 0.000808 -0.000203 11 C -0.027049 0.313382 -0.006260 -0.000860 0.001375 -0.003364 12 H -0.004063 -0.027188 -0.005924 0.000104 0.000075 0.000385 13 H 0.010653 -0.031218 0.000291 0.000047 -0.000033 -0.000002 14 H -0.003341 -0.037177 0.000882 0.000032 -0.000068 0.000154 15 C -0.048768 0.321985 -0.005112 0.000261 -0.000969 -0.007333 16 H -0.005994 -0.034733 -0.002771 -0.000055 0.000547 0.000172 17 H 0.013470 -0.030893 0.000229 0.000013 0.000033 0.000110 18 H -0.013583 -0.017170 -0.001092 0.000208 0.000108 -0.001125 19 O 0.012248 0.019055 -0.013379 0.000726 0.004348 0.000809 20 H -0.001057 -0.004729 0.001356 -0.000078 -0.000539 -0.000054 21 H -0.007305 -0.011227 0.003325 -0.000136 -0.000220 -0.000086 22 O -0.079838 0.252627 0.000575 -0.000107 0.000042 0.000054 23 H 0.007021 -0.023303 -0.000548 0.000024 0.000005 -0.000022 7 8 9 10 11 12 1 C 0.287607 -0.035330 -0.028783 -0.024468 -0.027049 -0.004063 2 C -0.034825 -0.008202 0.006926 -0.004911 0.313382 -0.027188 3 C -0.035243 0.004525 -0.007095 -0.004070 -0.006260 -0.005924 4 H -0.002271 0.000106 0.000393 -0.001012 -0.000860 0.000104 5 H -0.005974 -0.000254 -0.000653 0.000808 0.001375 0.000075 6 H 0.004041 -0.000167 0.000283 -0.000203 -0.003364 0.000385 7 C 4.818687 0.425224 0.408625 0.378177 -0.002712 0.002928 8 H 0.425224 0.503796 -0.016909 -0.015129 0.000044 0.000039 9 H 0.408625 -0.016909 0.507034 -0.010226 0.000357 -0.000039 10 H 0.378177 -0.015129 -0.010226 0.526207 -0.000492 0.000049 11 C -0.002712 0.000044 0.000357 -0.000492 4.893709 0.404626 12 H 0.002928 0.000039 -0.000039 0.000049 0.404626 0.541840 13 H -0.000298 -0.000198 0.000005 0.000080 0.395808 -0.016674 14 H -0.003127 0.001017 0.000130 -0.001290 0.415521 -0.011777 15 C 0.003436 0.000870 -0.000338 0.000087 -0.033639 -0.006333 16 H 0.000625 0.000042 0.000020 -0.000101 0.006512 -0.000163 17 H -0.000535 -0.000046 0.000017 0.000009 -0.010290 0.000534 18 H -0.000677 -0.000126 -0.000009 -0.000045 -0.007049 -0.000756 19 O 0.004304 -0.002018 -0.002589 0.003102 0.002416 -0.000029 20 H 0.001765 -0.000084 0.000305 -0.000029 -0.000136 0.000001 21 H 0.001537 0.000304 -0.000409 -0.000058 0.000084 -0.000072 22 O -0.013427 0.018197 0.000129 0.000798 -0.033810 0.004770 23 H 0.001512 -0.001311 0.000022 -0.000041 -0.004996 0.000300 13 14 15 16 17 18 1 C 0.010653 -0.003341 -0.048768 -0.005994 0.013470 -0.013583 2 C -0.031218 -0.037177 0.321985 -0.034733 -0.030893 -0.017170 3 C 0.000291 0.000882 -0.005112 -0.002771 0.000229 -0.001092 4 H 0.000047 0.000032 0.000261 -0.000055 0.000013 0.000208 5 H -0.000033 -0.000068 -0.000969 0.000547 0.000033 0.000108 6 H -0.000002 0.000154 -0.007333 0.000172 0.000110 -0.001125 7 C -0.000298 -0.003127 0.003436 0.000625 -0.000535 -0.000677 8 H -0.000198 0.001017 0.000870 0.000042 -0.000046 -0.000126 9 H 0.000005 0.000130 -0.000338 0.000020 0.000017 -0.000009 10 H 0.000080 -0.001290 0.000087 -0.000101 0.000009 -0.000045 11 C 0.395808 0.415521 -0.033639 0.006512 -0.010290 -0.007049 12 H -0.016674 -0.011777 -0.006333 -0.000163 0.000534 -0.000756 13 H 0.551872 -0.019136 -0.011547 0.000094 0.003103 0.000486 14 H -0.019136 0.517865 0.007354 -0.000300 -0.000010 -0.000310 15 C -0.011547 0.007354 4.893558 0.411681 0.399643 0.398456 16 H 0.000094 -0.000300 0.411681 0.531946 -0.017687 -0.016115 17 H 0.003103 -0.000010 0.399643 -0.017687 0.555973 -0.018272 18 H 0.000486 -0.000310 0.398456 -0.016115 -0.018272 0.578579 19 O -0.000053 -0.000109 -0.027900 0.016631 0.000596 0.000479 20 H 0.000004 0.000003 0.002223 -0.000728 -0.000027 -0.000035 21 H -0.000007 -0.000004 0.003887 -0.001431 -0.000222 0.000104 22 O -0.001979 0.002819 -0.024035 -0.000192 -0.002651 0.005755 23 H 0.003143 -0.000618 -0.005579 -0.000560 0.003075 0.000328 19 20 21 22 23 1 C 0.012248 -0.001057 -0.007305 -0.079838 0.007021 2 C 0.019055 -0.004729 -0.011227 0.252627 -0.023303 3 C -0.013379 0.001356 0.003325 0.000575 -0.000548 4 H 0.000726 -0.000078 -0.000136 -0.000107 0.000024 5 H 0.004348 -0.000539 -0.000220 0.000042 0.000005 6 H 0.000809 -0.000054 -0.000086 0.000054 -0.000022 7 C 0.004304 0.001765 0.001537 -0.013427 0.001512 8 H -0.002018 -0.000084 0.000304 0.018197 -0.001311 9 H -0.002589 0.000305 -0.000409 0.000129 0.000022 10 H 0.003102 -0.000029 -0.000058 0.000798 -0.000041 11 C 0.002416 -0.000136 0.000084 -0.033810 -0.004996 12 H -0.000029 0.000001 -0.000072 0.004770 0.000300 13 H -0.000053 0.000004 -0.000007 -0.001979 0.003143 14 H -0.000109 0.000003 -0.000004 0.002819 -0.000618 15 C -0.027900 0.002223 0.003887 -0.024035 -0.005579 16 H 0.016631 -0.000728 -0.001431 -0.000192 -0.000560 17 H 0.000596 -0.000027 -0.000222 -0.002651 0.003075 18 H 0.000479 -0.000035 0.000104 0.005755 0.000328 19 O 7.758777 0.307515 0.297602 -0.016877 0.000531 20 H 0.307515 0.469937 -0.009693 0.000466 0.000013 21 H 0.297602 -0.009693 0.459690 0.023418 -0.001018 22 O -0.016877 0.000466 0.023418 7.925316 0.327735 23 H 0.000531 0.000013 -0.001018 0.327735 0.480040 Mulliken charges: 1 1 C 0.254583 2 C 0.334909 3 C -0.220212 4 H 0.135195 5 H 0.159098 6 H 0.123232 7 C -0.239380 8 H 0.125608 9 H 0.142804 10 H 0.152757 11 C -0.303176 12 H 0.117366 13 H 0.115559 14 H 0.131488 15 C -0.271890 16 H 0.112559 17 H 0.103829 18 H 0.091860 19 O -0.366186 20 H 0.233599 21 H 0.241936 22 O -0.389786 23 H 0.214248 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254583 2 C 0.334909 3 C 0.197313 7 C 0.181788 11 C 0.061237 15 C 0.036358 19 O 0.109348 22 O -0.175538 APT charges: 1 1 C 0.283023 2 C 0.133310 3 C -1.009994 4 H 0.499081 5 H 0.391872 6 H 0.322482 7 C -1.060758 8 H 0.345527 9 H 0.482386 10 H 0.414513 11 C -1.052243 12 H 0.321923 13 H 0.451687 14 H 0.354370 15 C -1.003941 16 H 0.290195 17 H 0.458548 18 H 0.311796 19 O -0.877543 20 H 0.662700 21 H 0.358699 22 O -0.730092 23 H 0.652461 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.283023 2 C 0.133310 3 C 0.203440 7 C 0.181668 11 C 0.075737 15 C 0.056598 19 O 0.143855 22 O -0.077631 Electronic spatial extent (au): = 1040.9349 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9872 Y= 1.6851 Z= -0.7041 Tot= 2.0760 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9241 YY= -36.1215 ZZ= -44.2289 XY= -5.1665 XZ= 2.4260 YZ= 2.1849 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.5007 YY= 2.3033 ZZ= -5.8041 XY= -5.1665 XZ= 2.4260 YZ= 2.1849 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1304 YYY= 7.9556 ZZZ= 12.6889 XYY= 4.5738 XXY= 6.9863 XXZ= -7.8350 XZZ= 1.8197 YZZ= 5.6610 YYZ= -5.3655 XYZ= 0.1457 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -360.1731 YYYY= -403.9476 ZZZZ= -328.7933 XXXY= 12.3935 XXXZ= 23.6725 YYYX= 19.2385 YYYZ= 21.6323 ZZZX= -0.3047 ZZZY= 11.2720 XXYY= -143.9970 XXZZ= -127.5293 YYZZ= -114.4621 XXYZ= 9.4295 YYXZ= -5.0376 ZZXY= 7.8744 N-N= 4.443629592770D+02 E-N=-1.781864190761D+03 KE= 3.860578761777D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.593 -2.984 118.628 -0.756 1.712 112.339 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15715 LenP2D= 32495. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000758855 -0.000299978 -0.000023253 2 6 -0.000006576 -0.000017282 0.000014161 3 6 -0.000418374 -0.000127742 0.000135080 4 1 -0.000487987 -0.000136838 -0.000091853 5 1 -0.000178738 -0.000154909 0.000458650 6 1 -0.000108023 0.000043643 -0.000202363 7 6 -0.000143366 0.000182495 -0.000007578 8 1 -0.000786062 -0.000007653 0.000069634 9 1 0.000407657 0.000617838 0.000102005 10 1 0.000258671 -0.000950980 -0.000191716 11 6 -0.000162803 -0.000000003 -0.000037912 12 1 -0.000205305 0.000140303 -0.000088536 13 1 -0.000006717 0.000102524 0.000052910 14 1 -0.000214929 -0.000022229 -0.000078526 15 6 0.000026037 -0.000063178 -0.000000310 16 1 0.000060728 -0.000181097 0.000077444 17 1 0.000100037 -0.000032828 0.000019308 18 1 0.000021678 -0.000013412 -0.000011694 19 8 0.000890738 0.000408556 -0.000074532 20 1 0.001057267 0.000581958 -0.000223813 21 1 0.000745864 0.000165384 0.000103330 22 8 -0.000076465 -0.000136422 0.000000467 23 1 -0.000014476 -0.000098149 -0.000000904 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057267 RMS 0.000319194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt110 Step number 1 out of a maximum of 40 Point Number: 40 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 3.99340 # OF POINTS ALONG THE PATH = 110 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.209359 0.667299 -0.021583 2 6 0 0.455775 -0.660098 -0.159429 3 6 0 -0.251868 1.328109 1.293021 4 1 0 -0.093445 2.400224 1.198713 5 1 0 -1.259704 1.183510 1.690911 6 1 0 0.438574 0.894664 2.009443 7 6 0 -0.458628 1.491764 -1.211014 8 1 0 -0.508158 0.922440 -2.129950 9 1 0 -1.340793 2.113340 -1.067869 10 1 0 0.381739 2.197973 -1.263636 11 6 0 1.968037 -0.288712 -0.284806 12 1 0 2.341121 0.215668 0.603014 13 1 0 2.504203 -1.231377 -0.391881 14 1 0 2.151994 0.324255 -1.162844 15 6 0 0.250746 -1.612222 1.020644 16 1 0 -0.805797 -1.804097 1.179447 17 1 0 0.752842 -2.550405 0.789960 18 1 0 0.684536 -1.225137 1.938865 19 8 0 -2.281624 -0.346670 -0.050582 20 1 0 -3.032336 0.218834 -0.269271 21 1 0 -2.172798 -0.948111 -0.799923 22 8 0 -0.007378 -1.243240 -1.369797 23 1 0 0.492322 -2.048011 -1.541436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491103 0.000000 3 C 1.471958 2.561901 0.000000 4 H 2.122637 3.392898 1.087851 0.000000 5 H 2.074207 3.124982 1.093142 1.755793 0.000000 6 H 2.143963 2.668629 1.085285 1.790820 1.751868 7 C 1.468544 2.563683 2.517881 2.601046 3.026204 8 H 2.144665 2.704912 3.456441 3.665492 3.902814 9 H 2.113266 3.427080 2.715907 2.602994 2.912392 10 H 2.057925 3.064853 2.773917 2.515923 3.528855 11 C 2.392550 1.562236 3.167274 3.698771 4.060690 12 H 2.664403 2.214230 2.904691 3.324794 3.884093 13 H 3.332493 2.139264 4.121382 4.739861 4.933223 14 H 2.645023 2.202941 3.580160 3.863754 4.530112 15 C 2.548362 1.530082 2.995390 4.031116 3.247589 16 H 2.811763 2.166307 3.182837 4.264285 3.064869 17 H 3.455148 2.136082 4.037993 5.039048 4.336378 18 H 2.867703 2.185048 2.795181 3.781048 3.105339 19 O 2.307218 2.757433 2.954669 3.727505 2.533490 20 H 2.869089 3.598820 3.376723 3.943415 2.813386 21 H 2.659033 2.720769 3.640270 4.419231 3.403205 22 O 2.347049 1.421111 3.709746 4.458641 4.101874 23 H 3.189862 1.958975 4.470588 5.257217 4.894935 6 7 8 9 10 6 H 0.000000 7 C 3.396003 0.000000 8 H 4.246368 1.082139 0.000000 9 H 3.757814 1.088606 1.799871 0.000000 10 H 3.523477 1.098962 1.780281 1.735686 0.000000 11 C 3.000535 3.149072 3.317075 4.163099 3.107740 12 H 2.461456 3.571794 4.010862 4.466487 3.354564 13 H 3.814869 4.106682 4.090738 5.140825 4.126167 14 H 3.650285 2.860200 2.893014 3.925482 2.579686 15 C 2.701385 3.888217 4.114206 4.557927 4.444399 16 H 3.085557 4.086261 4.298221 4.547852 4.836886 17 H 3.668024 4.670190 4.709209 5.439241 5.186720 18 H 2.135190 4.313943 4.752879 4.928269 4.697381 19 O 3.630990 2.837209 3.013236 2.823417 3.878171 20 H 4.206721 3.021789 3.213824 2.662373 4.069603 21 H 4.255305 3.010044 2.835306 3.183788 4.079036 22 O 4.023527 2.776524 2.349210 3.624332 3.464770 23 H 4.612046 3.680148 3.189183 4.571806 4.256498 11 12 13 14 15 11 C 0.000000 12 H 1.087113 0.000000 13 H 1.089751 1.763618 0.000000 14 H 1.086517 1.779274 1.771560 0.000000 15 C 2.530804 2.808072 2.686697 3.483146 0.000000 16 H 3.483473 3.783493 3.708528 4.331828 1.085503 17 H 2.783357 3.195112 2.490753 3.746296 1.088808 18 H 2.732943 2.569960 2.956959 3.764923 1.086802 19 O 4.256505 4.702466 4.878866 4.619982 3.026887 20 H 5.026089 5.443798 5.724632 5.261831 3.974327 21 H 4.224531 4.868068 4.703305 4.522660 3.103075 22 O 2.447569 3.396446 2.695274 2.676333 2.432485 23 H 2.617630 3.625047 2.456834 2.919843 2.610082 16 17 18 19 20 16 H 0.000000 17 H 1.771448 0.000000 18 H 1.770028 1.755273 0.000000 19 O 2.411458 3.843298 3.678003 0.000000 20 H 3.338939 4.808141 4.558076 0.964981 0.000000 21 H 2.553294 3.695191 3.967626 0.966998 1.543424 22 O 2.729593 2.636505 3.380283 2.777833 3.535419 23 H 3.024536 2.399100 3.581419 3.579383 4.379521 21 22 23 21 H 0.000000 22 O 2.258517 0.000000 23 H 2.976993 0.962713 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.0926434 1.7175590 1.5593668 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 444.9562963154 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 444.9202644365 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15716 LenP2D= 32504. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.53D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001044 -0.000308 -0.000089 Rot= 1.000000 -0.000044 0.000089 -0.000086 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6849363. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 1507. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1497 691. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 1507. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1509 1407. Error on total polarization charges = 0.00892 SCF Done: E(RB3LYP) = -388.120997254 A.U. after 9 cycles NFock= 9 Conv=0.47D-08 -V/T= 2.0053 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.26097728D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17701 -19.16589 -10.32418 -10.28706 -10.21147 Alpha occ. eigenvalues -- -10.20980 -10.20218 -10.18714 -1.07449 -1.05663 Alpha occ. eigenvalues -- -0.88959 -0.80112 -0.75555 -0.72437 -0.68033 Alpha occ. eigenvalues -- -0.58219 -0.57846 -0.53378 -0.52502 -0.50710 Alpha occ. eigenvalues -- -0.47655 -0.46332 -0.45170 -0.44101 -0.43418 Alpha occ. eigenvalues -- -0.42918 -0.42008 -0.41723 -0.39700 -0.39472 Alpha occ. eigenvalues -- -0.37120 -0.36027 -0.32161 Alpha virt. eigenvalues -- -0.13346 -0.00085 0.03028 0.04506 0.05690 Alpha virt. eigenvalues -- 0.06517 0.07330 0.08030 0.08392 0.10140 Alpha virt. eigenvalues -- 0.10331 0.10983 0.11760 0.12279 0.13007 Alpha virt. eigenvalues -- 0.13637 0.14406 0.14598 0.15164 0.17429 Alpha virt. eigenvalues -- 0.17881 0.19344 0.20961 0.21833 0.23031 Alpha virt. eigenvalues -- 0.24728 0.24893 0.26252 0.27934 0.29306 Alpha virt. eigenvalues -- 0.30519 0.31380 0.32467 0.34185 0.35261 Alpha virt. eigenvalues -- 0.35858 0.37561 0.38516 0.38874 0.39313 Alpha virt. eigenvalues -- 0.39434 0.40175 0.41103 0.42108 0.42294 Alpha virt. eigenvalues -- 0.43523 0.43591 0.44434 0.44728 0.45867 Alpha virt. eigenvalues -- 0.45962 0.46428 0.47054 0.48946 0.49727 Alpha virt. eigenvalues -- 0.49923 0.50848 0.51781 0.53526 0.54790 Alpha virt. eigenvalues -- 0.54980 0.56673 0.59131 0.61978 0.62669 Alpha virt. eigenvalues -- 0.65359 0.66839 0.68414 0.70014 0.71393 Alpha virt. eigenvalues -- 0.72507 0.74215 0.75918 0.76839 0.79445 Alpha virt. eigenvalues -- 0.80279 0.81686 0.83160 0.85537 0.86726 Alpha virt. eigenvalues -- 0.88409 0.89561 0.89945 0.90991 0.92001 Alpha virt. eigenvalues -- 0.92584 0.93890 0.95116 0.96309 0.96813 Alpha virt. eigenvalues -- 0.97704 0.99850 1.00742 1.01428 1.02252 Alpha virt. eigenvalues -- 1.04781 1.05727 1.06778 1.08461 1.08949 Alpha virt. eigenvalues -- 1.10581 1.13200 1.14005 1.15353 1.16572 Alpha virt. eigenvalues -- 1.17216 1.18836 1.19310 1.20244 1.21866 Alpha virt. eigenvalues -- 1.23400 1.24480 1.26212 1.27539 1.28207 Alpha virt. eigenvalues -- 1.28847 1.31731 1.32613 1.33981 1.34269 Alpha virt. eigenvalues -- 1.35847 1.37274 1.38672 1.39121 1.39780 Alpha virt. eigenvalues -- 1.41890 1.43843 1.45666 1.46268 1.46747 Alpha virt. eigenvalues -- 1.48043 1.48276 1.50183 1.50990 1.51060 Alpha virt. eigenvalues -- 1.51824 1.53279 1.53984 1.55759 1.57257 Alpha virt. eigenvalues -- 1.57673 1.59641 1.60672 1.63319 1.64176 Alpha virt. eigenvalues -- 1.65466 1.67487 1.68951 1.75004 1.75913 Alpha virt. eigenvalues -- 1.78033 1.83636 1.85292 1.87640 1.88819 Alpha virt. eigenvalues -- 1.89807 1.93998 1.94408 1.97875 1.98950 Alpha virt. eigenvalues -- 2.01542 2.03049 2.05537 2.06138 2.08526 Alpha virt. eigenvalues -- 2.11301 2.13334 2.15355 2.18846 2.22820 Alpha virt. eigenvalues -- 2.23698 2.26178 2.28580 2.34085 2.35829 Alpha virt. eigenvalues -- 2.42807 2.43663 2.43823 2.45821 2.48106 Alpha virt. eigenvalues -- 2.49496 2.50586 2.52942 2.55051 2.57154 Alpha virt. eigenvalues -- 2.58273 2.60454 2.63738 2.65236 2.67462 Alpha virt. eigenvalues -- 2.69023 2.70142 2.71679 2.73750 2.74399 Alpha virt. eigenvalues -- 2.75893 2.76313 2.77069 2.79512 2.79906 Alpha virt. eigenvalues -- 2.82300 2.83356 2.84616 2.84826 2.86184 Alpha virt. eigenvalues -- 2.87798 2.89938 2.90635 2.92553 2.95083 Alpha virt. eigenvalues -- 2.96487 2.98325 2.99624 3.00100 3.00798 Alpha virt. eigenvalues -- 3.01230 3.02021 3.04186 3.05474 3.06382 Alpha virt. eigenvalues -- 3.07763 3.08551 3.09769 3.12422 3.13733 Alpha virt. eigenvalues -- 3.15379 3.16292 3.17725 3.19119 3.20496 Alpha virt. eigenvalues -- 3.21658 3.23642 3.24048 3.24827 3.26975 Alpha virt. eigenvalues -- 3.27965 3.30372 3.30567 3.31848 3.33863 Alpha virt. eigenvalues -- 3.34016 3.34620 3.35190 3.36415 3.37153 Alpha virt. eigenvalues -- 3.38108 3.39731 3.40023 3.42224 3.43405 Alpha virt. eigenvalues -- 3.44327 3.45455 3.46813 3.47342 3.50093 Alpha virt. eigenvalues -- 3.50733 3.51153 3.52016 3.54643 3.55712 Alpha virt. eigenvalues -- 3.57627 3.58891 3.59739 3.60286 3.62340 Alpha virt. eigenvalues -- 3.63820 3.65813 3.66845 3.69592 3.70069 Alpha virt. eigenvalues -- 3.71440 3.72576 3.73427 3.74819 3.77695 Alpha virt. eigenvalues -- 3.78626 3.81087 3.83039 3.83487 3.85135 Alpha virt. eigenvalues -- 3.86284 3.87730 3.89708 3.90258 3.92115 Alpha virt. eigenvalues -- 3.94104 3.94393 3.95739 3.97018 3.97305 Alpha virt. eigenvalues -- 3.99733 4.00868 4.01999 4.03462 4.04881 Alpha virt. eigenvalues -- 4.05168 4.05656 4.07064 4.08022 4.09462 Alpha virt. eigenvalues -- 4.10393 4.11333 4.11618 4.12441 4.13020 Alpha virt. eigenvalues -- 4.13929 4.15029 4.15445 4.17813 4.18080 Alpha virt. eigenvalues -- 4.18439 4.20356 4.20893 4.22132 4.23516 Alpha virt. eigenvalues -- 4.24644 4.24938 4.28868 4.31379 4.32105 Alpha virt. eigenvalues -- 4.33538 4.36849 4.38209 4.40722 4.42708 Alpha virt. eigenvalues -- 4.44435 4.46324 4.47056 4.50247 4.51536 Alpha virt. eigenvalues -- 4.53223 4.54840 4.58436 4.59735 4.61240 Alpha virt. eigenvalues -- 4.63055 4.65262 4.65553 4.66220 4.67500 Alpha virt. eigenvalues -- 4.69678 4.71345 4.73409 4.73923 4.75639 Alpha virt. eigenvalues -- 4.76097 4.77451 4.79183 4.81660 4.82672 Alpha virt. eigenvalues -- 4.85721 4.91131 4.98453 5.03588 5.07190 Alpha virt. eigenvalues -- 5.07616 5.08168 5.08721 5.10739 5.11689 Alpha virt. eigenvalues -- 5.16101 5.18013 5.18441 5.20957 5.22556 Alpha virt. eigenvalues -- 5.24966 5.26164 5.27355 5.28710 5.32588 Alpha virt. eigenvalues -- 5.33091 5.34116 5.35163 5.35759 5.38466 Alpha virt. eigenvalues -- 5.38988 5.39391 5.41401 5.42119 5.45843 Alpha virt. eigenvalues -- 5.47257 5.49214 5.51711 5.54256 5.55706 Alpha virt. eigenvalues -- 5.58565 5.60870 5.61603 5.63309 5.63598 Alpha virt. eigenvalues -- 5.66352 5.66607 5.70361 5.72405 5.75339 Alpha virt. eigenvalues -- 5.78326 5.90175 6.02518 6.09622 6.40513 Alpha virt. eigenvalues -- 6.44838 6.49313 6.57215 6.59512 6.62829 Alpha virt. eigenvalues -- 6.69589 6.72472 6.73555 6.77811 6.91535 Alpha virt. eigenvalues -- 6.96069 7.07357 7.36008 7.37989 7.39144 Alpha virt. eigenvalues -- 7.49446 7.72432 22.74016 22.79776 23.55277 Alpha virt. eigenvalues -- 23.60202 23.75804 23.78926 43.85108 44.32662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228668 0.281757 0.272590 -0.028078 -0.019925 -0.045626 2 C 0.281757 4.751039 -0.023628 0.002360 -0.003199 0.011688 3 C 0.272590 -0.023628 4.819229 0.406818 0.389864 0.425235 4 H -0.028078 0.002360 0.406818 0.515589 -0.010081 -0.018859 5 H -0.019925 -0.003199 0.389864 -0.010081 0.498830 -0.011879 6 H -0.045626 0.011688 0.425235 -0.018859 -0.011879 0.522921 7 C 0.289884 -0.035262 -0.035292 -0.002331 -0.005693 0.003972 8 H -0.035208 -0.008583 0.004617 0.000114 -0.000262 -0.000166 9 H -0.028932 0.007098 -0.007528 0.000405 -0.000546 0.000281 10 H -0.024849 -0.005132 -0.003692 -0.001087 0.000757 -0.000203 11 C -0.028605 0.315012 -0.005909 -0.000813 0.001315 -0.003401 12 H -0.003989 -0.027577 -0.005748 0.000097 0.000075 0.000370 13 H 0.010585 -0.031100 0.000262 0.000045 -0.000031 -0.000002 14 H -0.003510 -0.037210 0.000810 0.000030 -0.000067 0.000161 15 C -0.048313 0.322334 -0.005150 0.000254 -0.000905 -0.007398 16 H -0.006362 -0.034161 -0.002788 -0.000056 0.000522 0.000190 17 H 0.013348 -0.030950 0.000230 0.000013 0.000031 0.000109 18 H -0.013316 -0.017877 -0.001123 0.000213 0.000098 -0.001098 19 O 0.014137 0.018975 -0.012533 0.000764 0.003730 0.000841 20 H -0.001067 -0.004737 0.001358 -0.000080 -0.000470 -0.000058 21 H -0.007519 -0.011595 0.003349 -0.000141 -0.000164 -0.000090 22 O -0.079334 0.251404 0.000605 -0.000108 0.000042 0.000056 23 H 0.006937 -0.023315 -0.000549 0.000024 0.000005 -0.000023 7 8 9 10 11 12 1 C 0.289884 -0.035208 -0.028932 -0.024849 -0.028605 -0.003989 2 C -0.035262 -0.008583 0.007098 -0.005132 0.315012 -0.027577 3 C -0.035292 0.004617 -0.007528 -0.003692 -0.005909 -0.005748 4 H -0.002331 0.000114 0.000405 -0.001087 -0.000813 0.000097 5 H -0.005693 -0.000262 -0.000546 0.000757 0.001315 0.000075 6 H 0.003972 -0.000166 0.000281 -0.000203 -0.003401 0.000370 7 C 4.817972 0.425100 0.409892 0.377782 -0.002885 0.002881 8 H 0.425100 0.503896 -0.017043 -0.014946 0.000122 0.000039 9 H 0.409892 -0.017043 0.508023 -0.010692 0.000322 -0.000039 10 H 0.377782 -0.014946 -0.010692 0.528127 -0.000389 0.000039 11 C -0.002885 0.000122 0.000322 -0.000389 4.893461 0.404733 12 H 0.002881 0.000039 -0.000039 0.000039 0.404733 0.543020 13 H -0.000260 -0.000201 0.000006 0.000077 0.395993 -0.016751 14 H -0.002994 0.001001 0.000131 -0.001330 0.415590 -0.011922 15 C 0.003303 0.000853 -0.000352 0.000101 -0.034405 -0.006480 16 H 0.000660 0.000039 0.000019 -0.000099 0.006572 -0.000163 17 H -0.000528 -0.000046 0.000017 0.000008 -0.010358 0.000535 18 H -0.000672 -0.000125 -0.000009 -0.000044 -0.007042 -0.000736 19 O 0.002683 -0.001993 -0.003042 0.003249 0.002512 -0.000029 20 H 0.001746 -0.000091 0.000352 -0.000033 -0.000142 0.000001 21 H 0.001597 0.000335 -0.000410 -0.000058 0.000090 -0.000076 22 O -0.013342 0.018097 0.000147 0.000774 -0.033827 0.004795 23 H 0.001534 -0.001304 0.000022 -0.000045 -0.004878 0.000294 13 14 15 16 17 18 1 C 0.010585 -0.003510 -0.048313 -0.006362 0.013348 -0.013316 2 C -0.031100 -0.037210 0.322334 -0.034161 -0.030950 -0.017877 3 C 0.000262 0.000810 -0.005150 -0.002788 0.000230 -0.001123 4 H 0.000045 0.000030 0.000254 -0.000056 0.000013 0.000213 5 H -0.000031 -0.000067 -0.000905 0.000522 0.000031 0.000098 6 H -0.000002 0.000161 -0.007398 0.000190 0.000109 -0.001098 7 C -0.000260 -0.002994 0.003303 0.000660 -0.000528 -0.000672 8 H -0.000201 0.001001 0.000853 0.000039 -0.000046 -0.000125 9 H 0.000006 0.000131 -0.000352 0.000019 0.000017 -0.000009 10 H 0.000077 -0.001330 0.000101 -0.000099 0.000008 -0.000044 11 C 0.395993 0.415590 -0.034405 0.006572 -0.010358 -0.007042 12 H -0.016751 -0.011922 -0.006480 -0.000163 0.000535 -0.000736 13 H 0.552500 -0.019257 -0.011510 0.000095 0.003111 0.000469 14 H -0.019257 0.519293 0.007440 -0.000303 -0.000014 -0.000313 15 C -0.011510 0.007440 4.893415 0.411828 0.399949 0.398903 16 H 0.000095 -0.000303 0.411828 0.532184 -0.017683 -0.016173 17 H 0.003111 -0.000014 0.399949 -0.017683 0.555845 -0.018252 18 H 0.000469 -0.000313 0.398903 -0.016173 -0.018252 0.578638 19 O -0.000057 -0.000114 -0.027716 0.016161 0.000593 0.000484 20 H 0.000004 0.000004 0.002194 -0.000686 -0.000026 -0.000036 21 H -0.000008 -0.000005 0.003901 -0.001380 -0.000222 0.000109 22 O -0.001981 0.002795 -0.024246 -0.000156 -0.002622 0.005766 23 H 0.003132 -0.000628 -0.005607 -0.000550 0.003092 0.000326 19 20 21 22 23 1 C 0.014137 -0.001067 -0.007519 -0.079334 0.006937 2 C 0.018975 -0.004737 -0.011595 0.251404 -0.023315 3 C -0.012533 0.001358 0.003349 0.000605 -0.000549 4 H 0.000764 -0.000080 -0.000141 -0.000108 0.000024 5 H 0.003730 -0.000470 -0.000164 0.000042 0.000005 6 H 0.000841 -0.000058 -0.000090 0.000056 -0.000023 7 C 0.002683 0.001746 0.001597 -0.013342 0.001534 8 H -0.001993 -0.000091 0.000335 0.018097 -0.001304 9 H -0.003042 0.000352 -0.000410 0.000147 0.000022 10 H 0.003249 -0.000033 -0.000058 0.000774 -0.000045 11 C 0.002512 -0.000142 0.000090 -0.033827 -0.004878 12 H -0.000029 0.000001 -0.000076 0.004795 0.000294 13 H -0.000057 0.000004 -0.000008 -0.001981 0.003132 14 H -0.000114 0.000004 -0.000005 0.002795 -0.000628 15 C -0.027716 0.002194 0.003901 -0.024246 -0.005607 16 H 0.016161 -0.000686 -0.001380 -0.000156 -0.000550 17 H 0.000593 -0.000026 -0.000222 -0.002622 0.003092 18 H 0.000484 -0.000036 0.000109 0.005766 0.000326 19 O 7.751523 0.307957 0.297830 -0.017511 0.000553 20 H 0.307957 0.467922 -0.009654 0.000464 0.000014 21 H 0.297830 -0.009654 0.458365 0.024186 -0.001053 22 O -0.017511 0.000464 0.024186 7.926777 0.327946 23 H 0.000553 0.000014 -0.001053 0.327946 0.480160 Mulliken charges: 1 1 C 0.256725 2 C 0.332659 3 C -0.221026 4 H 0.134908 5 H 0.157951 6 H 0.122978 7 C -0.239746 8 H 0.125754 9 H 0.141880 10 H 0.151683 11 C -0.303069 12 H 0.116630 13 H 0.114877 14 H 0.130412 15 C -0.272393 16 H 0.112289 17 H 0.103819 18 H 0.091808 19 O -0.358998 20 H 0.235065 21 H 0.242612 22 O -0.390730 23 H 0.213912 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256725 2 C 0.332659 3 C 0.194811 7 C 0.179572 11 C 0.058849 15 C 0.035523 19 O 0.118679 22 O -0.176817 Electronic spatial extent (au): = 1037.6349 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1204 Y= 1.6399 Z= -0.7081 Tot= 2.1086 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8321 YY= -36.2327 ZZ= -44.3021 XY= -5.1205 XZ= 2.4152 YZ= 2.1661 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6235 YY= 2.2229 ZZ= -5.8465 XY= -5.1205 XZ= 2.4152 YZ= 2.1661 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.3578 YYY= 7.7596 ZZZ= 12.6879 XYY= 4.4776 XXY= 6.9117 XXZ= -7.7463 XZZ= 1.7999 YZZ= 5.6305 YYZ= -5.3334 XYZ= 0.1874 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -357.7413 YYYY= -404.5490 ZZZZ= -329.3916 XXXY= 13.8490 XXXZ= 23.4759 YYYX= 20.1530 YYYZ= 21.6928 ZZZX= -0.2901 ZZZY= 11.2479 XXYY= -143.1624 XXZZ= -126.9811 YYZZ= -114.7241 XXYZ= 9.2410 YYXZ= -5.0931 ZZXY= 8.1909 N-N= 4.449202644365D+02 E-N=-1.782964115196D+03 KE= 3.860559654697D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.827 -2.361 118.296 -0.685 1.695 112.174 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15716 LenP2D= 32504. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000800772 -0.000307180 -0.000009494 2 6 -0.000046320 -0.000049292 0.000005659 3 6 -0.000488065 -0.000147884 0.000092895 4 1 -0.000502906 -0.000168283 -0.000125909 5 1 -0.000240924 -0.000118261 0.000541004 6 1 -0.000127343 0.000009681 -0.000220683 7 6 -0.000201597 0.000068210 -0.000013386 8 1 -0.000774110 -0.000014159 0.000033468 9 1 0.000338620 0.000638169 0.000050278 10 1 0.000307703 -0.000912022 -0.000155166 11 6 -0.000197375 0.000016129 -0.000043300 12 1 -0.000244004 0.000154788 -0.000091681 13 1 -0.000009297 0.000123973 0.000043897 14 1 -0.000256430 -0.000005096 -0.000078981 15 6 0.000031172 -0.000085737 0.000000352 16 1 0.000067497 -0.000215245 0.000083453 17 1 0.000113704 -0.000046852 0.000016569 18 1 0.000023358 -0.000024830 -0.000016392 19 8 0.001052061 0.000495725 -0.000053914 20 1 0.001207253 0.000673757 -0.000184500 21 1 0.000855076 0.000202450 0.000132279 22 8 -0.000088014 -0.000165333 -0.000002720 23 1 -0.000019288 -0.000122708 -0.000003729 ------------------------------------------------------------------- Cartesian Forces: Max 0.001207253 RMS 0.000346898 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt111 Step number 1 out of a maximum of 40 Point Number: 41 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 4.09332 # OF POINTS ALONG THE PATH = 111 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.223279 0.662225 -0.021465 2 6 0 0.454387 -0.661405 -0.159464 3 6 0 -0.261089 1.325232 1.293976 4 1 0 -0.102429 2.397061 1.196168 5 1 0 -1.264694 1.181751 1.701249 6 1 0 0.436248 0.894434 2.005519 7 6 0 -0.463398 1.490844 -1.211101 8 1 0 -0.521583 0.921934 -2.129924 9 1 0 -1.336064 2.125366 -1.067371 10 1 0 0.388554 2.182950 -1.265986 11 6 0 1.964240 -0.288242 -0.285599 12 1 0 2.336478 0.218498 0.601380 13 1 0 2.504008 -1.229054 -0.391189 14 1 0 2.147115 0.324284 -1.164229 15 6 0 0.251336 -1.613956 1.020677 16 1 0 -0.804555 -1.808192 1.180959 17 1 0 0.754961 -2.551362 0.790222 18 1 0 0.684953 -1.225693 1.938540 19 8 0 -2.261623 -0.337184 -0.051413 20 1 0 -3.009716 0.231580 -0.272164 21 1 0 -2.156795 -0.944261 -0.797395 22 8 0 -0.008992 -1.246424 -1.369864 23 1 0 0.491936 -2.050387 -1.541525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493410 0.000000 3 C 1.473564 2.563419 0.000000 4 H 2.122944 3.391460 1.087915 0.000000 5 H 2.078989 3.132844 1.092557 1.755832 0.000000 6 H 2.144193 2.666105 1.085431 1.789724 1.751667 7 C 1.469523 2.565238 2.518683 2.597397 3.036345 8 H 2.145234 2.709648 3.457397 3.662592 3.911215 9 H 2.114944 3.434545 2.715096 2.592158 2.925877 10 H 2.058100 3.052717 2.776890 2.519744 3.541202 11 C 2.399666 1.560391 3.170243 3.698325 4.066259 12 H 2.671551 2.212551 2.907215 3.323879 3.886644 13 H 3.339420 2.139361 4.124307 4.739401 4.938966 14 H 2.653089 2.201469 3.583868 3.863719 4.537252 15 C 2.548003 1.530136 2.996013 4.030410 3.252307 16 H 2.808321 2.167207 3.182212 4.263492 3.069558 17 H 3.455855 2.136396 4.039072 5.038532 4.341096 18 H 2.868926 2.184765 2.796010 3.780930 3.106962 19 O 2.270366 2.737426 2.928452 3.700631 2.524451 20 H 2.830642 3.579124 3.347211 3.911218 2.800408 21 H 2.630846 2.702820 3.621896 4.399903 3.399852 22 O 2.346709 1.421983 3.711201 4.457380 4.111515 23 H 3.190671 1.959789 4.472349 5.256237 4.903880 6 7 8 9 10 6 H 0.000000 7 C 3.392891 0.000000 8 H 4.245007 1.082257 0.000000 9 H 3.754855 1.088495 1.800179 0.000000 10 H 3.516432 1.099020 1.779016 1.736971 0.000000 11 C 2.997116 3.148829 3.323458 4.162772 3.090426 12 H 2.457512 3.569769 4.015389 4.461887 3.337744 13 H 3.811697 4.107991 4.099286 5.143491 4.108794 14 H 3.646840 2.859691 2.900293 3.922475 2.560767 15 C 2.701134 3.889918 4.117575 4.567528 4.434428 16 H 3.086046 4.089251 4.300651 4.561838 4.831176 17 H 3.667702 4.672165 4.713873 5.449295 5.174549 18 H 2.135714 4.314918 4.756093 4.934531 4.687823 19 O 3.609205 2.814280 2.988866 2.820103 3.853531 20 H 4.183526 2.991836 3.180984 2.649507 4.042742 21 H 4.238042 2.994743 2.816422 3.188902 4.059289 22 O 4.021781 2.779268 2.354191 3.636150 3.453903 23 H 4.610487 3.682684 3.195016 4.582937 4.243555 11 12 13 14 15 11 C 0.000000 12 H 1.087234 0.000000 13 H 1.089782 1.763141 0.000000 14 H 1.086564 1.778883 1.771390 0.000000 15 C 2.529411 2.807404 2.686270 3.482035 0.000000 16 H 3.482423 3.782786 3.708590 4.331249 1.085506 17 H 2.782348 3.195150 2.490662 3.745306 1.088797 18 H 2.731700 2.569284 2.955775 3.763977 1.086850 19 O 4.232630 4.677334 4.860259 4.594874 3.015707 20 H 5.001063 5.417106 5.705153 5.234241 3.963824 21 H 4.204192 4.847482 4.687131 4.501935 3.090789 22 O 2.446914 3.396031 2.696901 2.675483 2.432599 23 H 2.617286 3.625220 2.458922 2.919081 2.610218 16 17 18 19 20 16 H 0.000000 17 H 1.771177 0.000000 18 H 1.769709 1.755259 0.000000 19 O 2.409492 3.835455 3.664924 0.000000 20 H 3.336910 4.800649 4.545485 0.965332 0.000000 21 H 2.547315 3.685326 3.954754 0.967482 1.544650 22 O 2.730422 2.636752 3.380462 2.763943 3.520481 23 H 3.025138 2.399416 3.581651 3.568975 4.368091 21 22 23 21 H 0.000000 22 O 2.243231 0.000000 23 H 2.965303 0.962680 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1045674 1.7196241 1.5681689 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 445.5479515056 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 445.5118490352 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15719 LenP2D= 32512. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.55D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001008 -0.000348 -0.000113 Rot= 1.000000 -0.000026 0.000068 -0.000077 Ang= -0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6822192. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1215 245. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1497. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1211 240. Error on total polarization charges = 0.00894 SCF Done: E(RB3LYP) = -388.121300471 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.24560252D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18068 -19.16568 -10.32398 -10.28647 -10.21089 Alpha occ. eigenvalues -- -10.20942 -10.20123 -10.18681 -1.07482 -1.05914 Alpha occ. eigenvalues -- -0.88857 -0.80062 -0.75488 -0.72392 -0.67989 Alpha occ. eigenvalues -- -0.58278 -0.58028 -0.53355 -0.52456 -0.50753 Alpha occ. eigenvalues -- -0.47621 -0.46393 -0.45123 -0.44067 -0.43465 Alpha occ. eigenvalues -- -0.42920 -0.41956 -0.41691 -0.39683 -0.39450 Alpha occ. eigenvalues -- -0.37133 -0.36227 -0.32140 Alpha virt. eigenvalues -- -0.13148 -0.00098 0.03025 0.04512 0.05702 Alpha virt. eigenvalues -- 0.06523 0.07335 0.07994 0.08411 0.10114 Alpha virt. eigenvalues -- 0.10350 0.10982 0.11773 0.12270 0.13047 Alpha virt. eigenvalues -- 0.13628 0.14412 0.14618 0.15181 0.17440 Alpha virt. eigenvalues -- 0.17878 0.19357 0.21016 0.21827 0.23110 Alpha virt. eigenvalues -- 0.24756 0.24920 0.26239 0.27913 0.29299 Alpha virt. eigenvalues -- 0.30537 0.31313 0.32435 0.34301 0.35295 Alpha virt. eigenvalues -- 0.35911 0.37527 0.38533 0.38890 0.39296 Alpha virt. eigenvalues -- 0.39333 0.40151 0.41121 0.42110 0.42328 Alpha virt. eigenvalues -- 0.43502 0.43570 0.44438 0.44679 0.45881 Alpha virt. eigenvalues -- 0.45974 0.46422 0.47006 0.48951 0.49723 Alpha virt. eigenvalues -- 0.50016 0.50895 0.51706 0.53589 0.54774 Alpha virt. eigenvalues -- 0.55072 0.56687 0.59236 0.62068 0.62878 Alpha virt. eigenvalues -- 0.65463 0.66869 0.68382 0.70111 0.71455 Alpha virt. eigenvalues -- 0.72554 0.74231 0.76094 0.76885 0.79444 Alpha virt. eigenvalues -- 0.80354 0.81764 0.83116 0.85754 0.86729 Alpha virt. eigenvalues -- 0.88637 0.89602 0.90083 0.91186 0.92100 Alpha virt. eigenvalues -- 0.92738 0.93941 0.95114 0.96396 0.96928 Alpha virt. eigenvalues -- 0.97683 0.99981 1.00739 1.01482 1.02282 Alpha virt. eigenvalues -- 1.04923 1.05656 1.06685 1.08533 1.08929 Alpha virt. eigenvalues -- 1.10434 1.13225 1.14149 1.15333 1.16704 Alpha virt. eigenvalues -- 1.17454 1.18770 1.19418 1.20298 1.21881 Alpha virt. eigenvalues -- 1.23647 1.24455 1.26229 1.27591 1.28301 Alpha virt. eigenvalues -- 1.28770 1.31663 1.32640 1.34170 1.34388 Alpha virt. eigenvalues -- 1.35789 1.37326 1.38740 1.39181 1.39932 Alpha virt. eigenvalues -- 1.41864 1.43974 1.45783 1.46267 1.46733 Alpha virt. eigenvalues -- 1.48060 1.48397 1.50175 1.50982 1.51089 Alpha virt. eigenvalues -- 1.51892 1.53245 1.54093 1.55804 1.57427 Alpha virt. eigenvalues -- 1.57762 1.59607 1.60643 1.63344 1.64507 Alpha virt. eigenvalues -- 1.65089 1.67295 1.69099 1.74617 1.76120 Alpha virt. eigenvalues -- 1.77969 1.83715 1.85512 1.87838 1.88821 Alpha virt. eigenvalues -- 1.89814 1.93886 1.94417 1.97696 1.99171 Alpha virt. eigenvalues -- 2.01466 2.03173 2.05549 2.06085 2.08602 Alpha virt. eigenvalues -- 2.11366 2.13547 2.15691 2.18912 2.22906 Alpha virt. eigenvalues -- 2.23764 2.25944 2.28554 2.34329 2.36564 Alpha virt. eigenvalues -- 2.42854 2.43793 2.44072 2.45937 2.48343 Alpha virt. eigenvalues -- 2.49567 2.50542 2.52905 2.55304 2.57029 Alpha virt. eigenvalues -- 2.58069 2.60672 2.64082 2.65123 2.67714 Alpha virt. eigenvalues -- 2.69051 2.70214 2.71743 2.73806 2.74640 Alpha virt. eigenvalues -- 2.75924 2.76482 2.77216 2.79698 2.79986 Alpha virt. eigenvalues -- 2.82344 2.83530 2.84550 2.85172 2.86290 Alpha virt. eigenvalues -- 2.88067 2.89909 2.90735 2.92697 2.94861 Alpha virt. eigenvalues -- 2.96446 2.98236 2.99637 3.00075 3.00807 Alpha virt. eigenvalues -- 3.01286 3.02152 3.04224 3.05506 3.06274 Alpha virt. eigenvalues -- 3.07765 3.08603 3.09886 3.12455 3.13879 Alpha virt. eigenvalues -- 3.15450 3.16333 3.18053 3.19242 3.20772 Alpha virt. eigenvalues -- 3.21682 3.23439 3.24247 3.24999 3.27194 Alpha virt. eigenvalues -- 3.27959 3.30458 3.30675 3.31797 3.33837 Alpha virt. eigenvalues -- 3.34025 3.34649 3.35138 3.36651 3.37691 Alpha virt. eigenvalues -- 3.38281 3.39728 3.40023 3.42258 3.43455 Alpha virt. eigenvalues -- 3.44522 3.45374 3.46963 3.47540 3.50072 Alpha virt. eigenvalues -- 3.50809 3.50941 3.52197 3.54691 3.55800 Alpha virt. eigenvalues -- 3.57711 3.58954 3.60199 3.60489 3.62335 Alpha virt. eigenvalues -- 3.63830 3.65690 3.67038 3.69442 3.70157 Alpha virt. eigenvalues -- 3.71281 3.72706 3.73870 3.75021 3.77798 Alpha virt. eigenvalues -- 3.78700 3.81237 3.83342 3.83537 3.85071 Alpha virt. eigenvalues -- 3.86206 3.87965 3.89823 3.90366 3.92259 Alpha virt. eigenvalues -- 3.94156 3.94595 3.95806 3.96939 3.97377 Alpha virt. eigenvalues -- 3.99566 4.00983 4.02187 4.03624 4.04833 Alpha virt. eigenvalues -- 4.05241 4.05694 4.07241 4.07940 4.09617 Alpha virt. eigenvalues -- 4.10595 4.11544 4.11676 4.12620 4.12975 Alpha virt. eigenvalues -- 4.14154 4.15393 4.15627 4.17974 4.18383 Alpha virt. eigenvalues -- 4.18676 4.20602 4.20945 4.22188 4.23596 Alpha virt. eigenvalues -- 4.24911 4.25104 4.29000 4.31444 4.32140 Alpha virt. eigenvalues -- 4.33777 4.36973 4.38013 4.40811 4.42867 Alpha virt. eigenvalues -- 4.44732 4.46313 4.47340 4.50505 4.51627 Alpha virt. eigenvalues -- 4.53211 4.55149 4.58643 4.59799 4.61411 Alpha virt. eigenvalues -- 4.63039 4.65424 4.65631 4.66338 4.67581 Alpha virt. eigenvalues -- 4.69873 4.71355 4.73496 4.74087 4.75726 Alpha virt. eigenvalues -- 4.76120 4.77428 4.79368 4.81717 4.82960 Alpha virt. eigenvalues -- 4.85854 4.91413 4.98520 5.03431 5.07216 Alpha virt. eigenvalues -- 5.07666 5.08099 5.08774 5.10880 5.11581 Alpha virt. eigenvalues -- 5.16069 5.17973 5.18463 5.20915 5.22677 Alpha virt. eigenvalues -- 5.24982 5.26083 5.27209 5.28672 5.32847 Alpha virt. eigenvalues -- 5.33192 5.34105 5.35111 5.35946 5.38690 Alpha virt. eigenvalues -- 5.38997 5.39463 5.41637 5.42140 5.45902 Alpha virt. eigenvalues -- 5.47115 5.49298 5.51677 5.54185 5.55807 Alpha virt. eigenvalues -- 5.58591 5.60876 5.61561 5.63362 5.63564 Alpha virt. eigenvalues -- 5.66523 5.66700 5.70615 5.72477 5.75438 Alpha virt. eigenvalues -- 5.78189 5.90071 6.02328 6.09394 6.40380 Alpha virt. eigenvalues -- 6.44825 6.49452 6.57214 6.60275 6.63146 Alpha virt. eigenvalues -- 6.69767 6.72458 6.73532 6.77856 6.91751 Alpha virt. eigenvalues -- 6.96618 7.07368 7.35679 7.37957 7.39152 Alpha virt. eigenvalues -- 7.49598 7.72520 22.73493 22.79648 23.55329 Alpha virt. eigenvalues -- 23.60297 23.75736 23.78738 43.85936 44.32780 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.226968 0.283154 0.269085 -0.028512 -0.019608 -0.046177 2 C 0.283154 4.752542 -0.023230 0.002245 -0.003139 0.011919 3 C 0.269085 -0.023230 4.821040 0.407268 0.390205 0.425404 4 H -0.028512 0.002245 0.407268 0.516370 -0.010166 -0.019012 5 H -0.019608 -0.003139 0.390205 -0.010166 0.499773 -0.011985 6 H -0.046177 0.011919 0.425404 -0.019012 -0.011985 0.523771 7 C 0.292308 -0.035640 -0.035437 -0.002442 -0.005376 0.003909 8 H -0.035013 -0.008977 0.004723 0.000122 -0.000270 -0.000166 9 H -0.029069 0.007257 -0.007952 0.000418 -0.000444 0.000277 10 H -0.025416 -0.005318 -0.003356 -0.001147 0.000707 -0.000202 11 C -0.030316 0.316724 -0.005528 -0.000767 0.001253 -0.003432 12 H -0.003902 -0.028019 -0.005549 0.000088 0.000076 0.000352 13 H 0.010523 -0.030973 0.000230 0.000044 -0.000029 -0.000003 14 H -0.003715 -0.037183 0.000731 0.000028 -0.000066 0.000168 15 C -0.047829 0.322814 -0.005246 0.000249 -0.000834 -0.007462 16 H -0.006768 -0.033561 -0.002777 -0.000057 0.000492 0.000208 17 H 0.013222 -0.031017 0.000231 0.000013 0.000030 0.000108 18 H -0.013008 -0.018665 -0.001181 0.000217 0.000089 -0.001069 19 O 0.016129 0.018965 -0.011629 0.000808 0.003093 0.000875 20 H -0.001065 -0.004730 0.001351 -0.000083 -0.000395 -0.000062 21 H -0.007720 -0.011994 0.003368 -0.000148 -0.000104 -0.000094 22 O -0.078638 0.249923 0.000634 -0.000109 0.000042 0.000059 23 H 0.006837 -0.023310 -0.000550 0.000024 0.000006 -0.000024 7 8 9 10 11 12 1 C 0.292308 -0.035013 -0.029069 -0.025416 -0.030316 -0.003902 2 C -0.035640 -0.008977 0.007257 -0.005318 0.316724 -0.028019 3 C -0.035437 0.004723 -0.007952 -0.003356 -0.005528 -0.005549 4 H -0.002442 0.000122 0.000418 -0.001147 -0.000767 0.000088 5 H -0.005376 -0.000270 -0.000444 0.000707 0.001253 0.000076 6 H 0.003909 -0.000166 0.000277 -0.000202 -0.003432 0.000352 7 C 4.817236 0.424895 0.411075 0.377626 -0.003049 0.002820 8 H 0.424895 0.504069 -0.017155 -0.014799 0.000193 0.000039 9 H 0.411075 -0.017155 0.509125 -0.011188 0.000287 -0.000039 10 H 0.377626 -0.014799 -0.011188 0.530294 -0.000286 0.000030 11 C -0.003049 0.000193 0.000287 -0.000286 4.893331 0.404868 12 H 0.002820 0.000039 -0.000039 0.000030 0.404868 0.544268 13 H -0.000222 -0.000204 0.000008 0.000074 0.396174 -0.016834 14 H -0.002854 0.000988 0.000132 -0.001376 0.415621 -0.012070 15 C 0.003164 0.000835 -0.000364 0.000113 -0.035204 -0.006631 16 H 0.000690 0.000037 0.000017 -0.000097 0.006639 -0.000163 17 H -0.000521 -0.000046 0.000017 0.000007 -0.010430 0.000536 18 H -0.000662 -0.000123 -0.000009 -0.000044 -0.007037 -0.000716 19 O 0.000877 -0.001984 -0.003480 0.003403 0.002615 -0.000029 20 H 0.001708 -0.000101 0.000413 -0.000037 -0.000149 0.000001 21 H 0.001654 0.000365 -0.000411 -0.000057 0.000097 -0.000081 22 O -0.013330 0.018007 0.000164 0.000753 -0.033826 0.004822 23 H 0.001554 -0.001297 0.000022 -0.000050 -0.004769 0.000288 13 14 15 16 17 18 1 C 0.010523 -0.003715 -0.047829 -0.006768 0.013222 -0.013008 2 C -0.030973 -0.037183 0.322814 -0.033561 -0.031017 -0.018665 3 C 0.000230 0.000731 -0.005246 -0.002777 0.000231 -0.001181 4 H 0.000044 0.000028 0.000249 -0.000057 0.000013 0.000217 5 H -0.000029 -0.000066 -0.000834 0.000492 0.000030 0.000089 6 H -0.000003 0.000168 -0.007462 0.000208 0.000108 -0.001069 7 C -0.000222 -0.002854 0.003164 0.000690 -0.000521 -0.000662 8 H -0.000204 0.000988 0.000835 0.000037 -0.000046 -0.000123 9 H 0.000008 0.000132 -0.000364 0.000017 0.000017 -0.000009 10 H 0.000074 -0.001376 0.000113 -0.000097 0.000007 -0.000044 11 C 0.396174 0.415621 -0.035204 0.006639 -0.010430 -0.007037 12 H -0.016834 -0.012070 -0.006631 -0.000163 0.000536 -0.000716 13 H 0.553161 -0.019380 -0.011470 0.000094 0.003119 0.000454 14 H -0.019380 0.520751 0.007527 -0.000307 -0.000018 -0.000315 15 C -0.011470 0.007527 4.893085 0.411939 0.400290 0.399411 16 H 0.000094 -0.000307 0.411939 0.532485 -0.017678 -0.016232 17 H 0.003119 -0.000018 0.400290 -0.017678 0.555723 -0.018238 18 H 0.000454 -0.000315 0.399411 -0.016232 -0.018238 0.578717 19 O -0.000060 -0.000120 -0.027502 0.015677 0.000589 0.000489 20 H 0.000004 0.000004 0.002160 -0.000642 -0.000025 -0.000037 21 H -0.000008 -0.000006 0.003918 -0.001329 -0.000222 0.000115 22 O -0.001986 0.002771 -0.024475 -0.000114 -0.002593 0.005778 23 H 0.003126 -0.000636 -0.005631 -0.000539 0.003112 0.000325 19 20 21 22 23 1 C 0.016129 -0.001065 -0.007720 -0.078638 0.006837 2 C 0.018965 -0.004730 -0.011994 0.249923 -0.023310 3 C -0.011629 0.001351 0.003368 0.000634 -0.000550 4 H 0.000808 -0.000083 -0.000148 -0.000109 0.000024 5 H 0.003093 -0.000395 -0.000104 0.000042 0.000006 6 H 0.000875 -0.000062 -0.000094 0.000059 -0.000024 7 C 0.000877 0.001708 0.001654 -0.013330 0.001554 8 H -0.001984 -0.000101 0.000365 0.018007 -0.001297 9 H -0.003480 0.000413 -0.000411 0.000164 0.000022 10 H 0.003403 -0.000037 -0.000057 0.000753 -0.000050 11 C 0.002615 -0.000149 0.000097 -0.033826 -0.004769 12 H -0.000029 0.000001 -0.000081 0.004822 0.000288 13 H -0.000060 0.000004 -0.000008 -0.001986 0.003126 14 H -0.000120 0.000004 -0.000006 0.002771 -0.000636 15 C -0.027502 0.002160 0.003918 -0.024475 -0.005631 16 H 0.015677 -0.000642 -0.001329 -0.000114 -0.000539 17 H 0.000589 -0.000025 -0.000222 -0.002593 0.003112 18 H 0.000489 -0.000037 0.000115 0.005778 0.000325 19 O 7.742715 0.308544 0.298227 -0.018165 0.000576 20 H 0.308544 0.465732 -0.009641 0.000458 0.000015 21 H 0.298227 -0.009641 0.456822 0.025015 -0.001092 22 O -0.018165 0.000458 0.025015 7.928403 0.328159 23 H 0.000576 0.000015 -0.001092 0.328159 0.480256 Mulliken charges: 1 1 C 0.258528 2 C 0.330213 3 C -0.221833 4 H 0.134547 5 H 0.156651 6 H 0.122637 7 C -0.239982 8 H 0.125861 9 H 0.140898 10 H 0.150366 11 C -0.303011 12 H 0.115847 13 H 0.114158 14 H 0.129326 15 C -0.272858 16 H 0.111985 17 H 0.103791 18 H 0.091742 19 O -0.350613 20 H 0.236575 21 H 0.243325 22 O -0.391753 23 H 0.213599 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258528 2 C 0.330213 3 C 0.192002 7 C 0.177143 11 C 0.056320 15 C 0.034661 19 O 0.129286 22 O -0.178154 Electronic spatial extent (au): = 1034.2082 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2673 Y= 1.5885 Z= -0.7123 Tot= 2.1532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7190 YY= -36.3574 ZZ= -44.3877 XY= -5.0708 XZ= 2.4030 YZ= 2.1483 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.7690 YY= 2.1306 ZZ= -5.8996 XY= -5.0708 XZ= 2.4030 YZ= 2.1483 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.6728 YYY= 7.5419 ZZZ= 12.6887 XYY= 4.3808 XXY= 6.8275 XXZ= -7.6424 XZZ= 1.7831 YZZ= 5.5883 YYZ= -5.2969 XYZ= 0.2347 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -354.9782 YYYY= -405.2527 ZZZZ= -330.0581 XXXY= 15.3650 XXXZ= 23.2632 YYYX= 21.1128 YYYZ= 21.7767 ZZZX= -0.2586 ZZZY= 11.2393 XXYY= -142.3121 XXZZ= -126.4281 YYZZ= -115.0292 XXYZ= 9.0566 YYXZ= -5.1363 ZZXY= 8.5071 N-N= 4.455118490352D+02 E-N=-1.784130264222D+03 KE= 3.860529643685D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.002 -1.747 117.939 -0.602 1.685 111.979 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15719 LenP2D= 32512. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001023336 -0.000425182 -0.000037929 2 6 -0.000023984 -0.000041926 0.000012454 3 6 -0.000553325 -0.000156897 0.000137524 4 1 -0.000518645 -0.000204070 -0.000152605 5 1 -0.000251632 -0.000078548 0.000594424 6 1 -0.000177341 0.000000831 -0.000268284 7 6 -0.000135957 0.000152953 -0.000037375 8 1 -0.000763216 0.000003207 0.000019483 9 1 0.000351222 0.000576822 -0.000009780 10 1 0.000212694 -0.000987104 -0.000130748 11 6 -0.000231521 0.000012097 -0.000052484 12 1 -0.000286937 0.000167555 -0.000098777 13 1 -0.000012817 0.000155450 0.000032992 14 1 -0.000296720 0.000012363 -0.000082259 15 6 0.000033253 -0.000102580 -0.000006589 16 1 0.000077863 -0.000256420 0.000093664 17 1 0.000127073 -0.000060836 0.000014627 18 1 0.000024287 -0.000037231 -0.000022235 19 8 0.001229415 0.000579284 -0.000033511 20 1 0.001374605 0.000771855 -0.000140681 21 1 0.000984088 0.000262638 0.000177706 22 8 -0.000109708 -0.000196131 -0.000003594 23 1 -0.000029360 -0.000148129 -0.000006022 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374605 RMS 0.000389505 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt112 Step number 1 out of a maximum of 40 Point Number: 42 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 4.19327 # OF POINTS ALONG THE PATH = 112 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.238229 0.656649 -0.021491 2 6 0 0.452965 -0.662824 -0.159507 3 6 0 -0.270587 1.322301 1.294864 4 1 0 -0.110717 2.393665 1.193327 5 1 0 -1.269793 1.180883 1.711757 6 1 0 0.433520 0.893888 2.001349 7 6 0 -0.467818 1.489987 -1.211454 8 1 0 -0.533255 0.921783 -2.130324 9 1 0 -1.332112 2.135525 -1.067954 10 1 0 0.394113 2.169048 -1.267543 11 6 0 1.960239 -0.287716 -0.286442 12 1 0 2.331620 0.221220 0.599799 13 1 0 2.503773 -1.226540 -0.390755 14 1 0 2.142068 0.324592 -1.165511 15 6 0 0.251938 -1.615845 1.020645 16 1 0 -0.803276 -1.812516 1.182461 17 1 0 0.757088 -2.552472 0.790429 18 1 0 0.685351 -1.226395 1.938160 19 8 0 -2.240652 -0.327104 -0.051805 20 1 0 -2.986637 0.244553 -0.273956 21 1 0 -2.140280 -0.939877 -0.794451 22 8 0 -0.010737 -1.249833 -1.369944 23 1 0 0.491416 -2.052973 -1.541653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495930 0.000000 3 C 1.475442 2.565043 0.000000 4 H 2.123503 3.389694 1.087975 0.000000 5 H 2.084010 3.141462 1.091885 1.755867 0.000000 6 H 2.144623 2.663275 1.085553 1.788414 1.751430 7 C 1.470773 2.566910 2.519652 2.593670 3.046945 8 H 2.145812 2.714356 3.458514 3.659457 3.920613 9 H 2.116303 3.441298 2.714973 2.582989 2.939731 10 H 2.059090 3.041498 2.779341 2.522140 3.552645 11 C 2.407340 1.558427 3.173211 3.697077 4.072185 12 H 2.679500 2.210753 2.909807 3.322168 3.889420 13 H 3.346839 2.139408 4.127345 4.738223 4.945305 14 H 2.661739 2.200024 3.587447 3.862670 4.544525 15 C 2.547654 1.530169 2.996820 4.029580 3.258066 16 H 2.804560 2.168135 3.181739 4.262829 3.075423 17 H 3.456636 2.136736 4.040351 5.037826 4.346842 18 H 2.870381 2.184450 2.797051 3.780653 3.109475 19 O 2.231230 2.716593 2.900898 3.672814 2.515302 20 H 2.790575 3.559114 3.316574 3.878468 2.786991 21 H 2.600800 2.684181 3.602560 4.379827 3.396535 22 O 2.346221 1.422939 3.712761 4.455944 4.121952 23 H 3.191445 1.960693 4.474254 5.255023 4.913691 6 7 8 9 10 6 H 0.000000 7 C 3.389667 0.000000 8 H 4.243365 1.082340 0.000000 9 H 3.752297 1.088263 1.799992 0.000000 10 H 3.509023 1.098724 1.777659 1.738048 0.000000 11 C 2.993501 3.148227 3.328708 4.162023 3.074248 12 H 2.453489 3.567528 4.018938 4.457454 3.321888 13 H 3.808455 4.108943 4.106693 5.145492 4.092609 14 H 3.643108 2.858629 2.906003 3.919046 2.543183 15 C 2.700651 3.891851 4.121248 4.576488 4.425092 16 H 3.086238 4.092662 4.303934 4.575048 4.825880 17 H 3.667209 4.674335 4.718711 5.458541 5.163309 18 H 2.136121 4.316085 4.759435 4.940585 4.678717 19 O 3.585730 2.790976 2.965664 2.814702 3.827634 20 H 4.158860 2.962171 3.150211 2.635083 4.015018 21 H 4.219436 2.979137 2.798725 3.191557 4.038858 22 O 4.019766 2.782204 2.359474 3.646626 3.444291 23 H 4.608709 3.685339 3.200884 4.592729 4.232029 11 12 13 14 15 11 C 0.000000 12 H 1.087365 0.000000 13 H 1.089817 1.762624 0.000000 14 H 1.086621 1.778464 1.771183 0.000000 15 C 2.527982 2.806599 2.685957 3.480972 0.000000 16 H 3.481337 3.781951 3.708766 4.330734 1.085514 17 H 2.781429 3.195131 2.490823 3.744512 1.088781 18 H 2.730442 2.568463 2.954743 3.763025 1.086900 19 O 4.207623 4.650905 4.840810 4.568729 3.003999 20 H 4.975444 5.389606 5.685275 5.206236 3.952903 21 H 4.183019 4.825968 4.670372 4.480522 3.078021 22 O 2.446302 3.395663 2.698539 2.674917 2.432669 23 H 2.617084 3.625482 2.461124 2.918724 2.610325 16 17 18 19 20 16 H 0.000000 17 H 1.770864 0.000000 18 H 1.769357 1.755253 0.000000 19 O 2.407470 3.827279 3.651051 0.000000 20 H 3.334628 4.792884 4.532177 0.965731 0.000000 21 H 2.541114 3.675194 3.941249 0.968033 1.545998 22 O 2.731209 2.636975 3.380627 2.749807 3.505761 23 H 3.025697 2.399727 3.581890 3.558436 4.356895 21 22 23 21 H 0.000000 22 O 2.227603 0.000000 23 H 2.953492 0.962640 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1172716 1.7215159 1.5773525 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 446.1730313097 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 446.1368591457 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15721 LenP2D= 32529. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.57D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000999 -0.000372 -0.000126 Rot= 1.000000 -0.000011 0.000050 -0.000068 Ang= -0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6777027. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 1492. Iteration 1 A*A^-1 deviation from orthogonality is 2.62D-15 for 1470 697. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1492. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 1481 1211. Error on total polarization charges = 0.00897 SCF Done: E(RB3LYP) = -388.121641867 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22585343D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18487 -19.16546 -10.32372 -10.28583 -10.21024 Alpha occ. eigenvalues -- -10.20890 -10.20022 -10.18645 -1.07562 -1.06160 Alpha occ. eigenvalues -- -0.88742 -0.80007 -0.75412 -0.72344 -0.67945 Alpha occ. eigenvalues -- -0.58524 -0.58056 -0.53339 -0.52403 -0.50812 Alpha occ. eigenvalues -- -0.47585 -0.46469 -0.45069 -0.44033 -0.43515 Alpha occ. eigenvalues -- -0.42918 -0.41891 -0.41652 -0.39680 -0.39420 Alpha occ. eigenvalues -- -0.37169 -0.36421 -0.32118 Alpha virt. eigenvalues -- -0.12913 -0.00113 0.03018 0.04519 0.05718 Alpha virt. eigenvalues -- 0.06529 0.07341 0.07955 0.08430 0.10091 Alpha virt. eigenvalues -- 0.10363 0.10988 0.11788 0.12260 0.13091 Alpha virt. eigenvalues -- 0.13620 0.14419 0.14633 0.15199 0.17448 Alpha virt. eigenvalues -- 0.17877 0.19373 0.21066 0.21817 0.23186 Alpha virt. eigenvalues -- 0.24771 0.24957 0.26236 0.27892 0.29291 Alpha virt. eigenvalues -- 0.30554 0.31226 0.32402 0.34420 0.35330 Alpha virt. eigenvalues -- 0.35967 0.37488 0.38550 0.38887 0.39253 Alpha virt. eigenvalues -- 0.39288 0.40129 0.41142 0.42105 0.42363 Alpha virt. eigenvalues -- 0.43478 0.43546 0.44428 0.44638 0.45863 Alpha virt. eigenvalues -- 0.46010 0.46412 0.46965 0.48955 0.49705 Alpha virt. eigenvalues -- 0.50135 0.50939 0.51633 0.53652 0.54730 Alpha virt. eigenvalues -- 0.55180 0.56701 0.59336 0.62172 0.63117 Alpha virt. eigenvalues -- 0.65578 0.66898 0.68356 0.70195 0.71501 Alpha virt. eigenvalues -- 0.72604 0.74277 0.76257 0.76956 0.79435 Alpha virt. eigenvalues -- 0.80434 0.81850 0.83075 0.85975 0.86750 Alpha virt. eigenvalues -- 0.88832 0.89682 0.90217 0.91390 0.92223 Alpha virt. eigenvalues -- 0.92870 0.93970 0.95156 0.96490 0.97055 Alpha virt. eigenvalues -- 0.97669 1.00071 1.00769 1.01563 1.02302 Alpha virt. eigenvalues -- 1.05102 1.05607 1.06594 1.08596 1.08930 Alpha virt. eigenvalues -- 1.10316 1.13237 1.14320 1.15289 1.16848 Alpha virt. eigenvalues -- 1.17638 1.18742 1.19520 1.20334 1.21906 Alpha virt. eigenvalues -- 1.23929 1.24420 1.26245 1.27625 1.28395 Alpha virt. eigenvalues -- 1.28683 1.31596 1.32687 1.34297 1.34538 Alpha virt. eigenvalues -- 1.35747 1.37386 1.38810 1.39230 1.40129 Alpha virt. eigenvalues -- 1.41844 1.44122 1.45915 1.46247 1.46725 Alpha virt. eigenvalues -- 1.48087 1.48529 1.50148 1.51004 1.51145 Alpha virt. eigenvalues -- 1.51955 1.53207 1.54219 1.55838 1.57629 Alpha virt. eigenvalues -- 1.57836 1.59528 1.60658 1.63372 1.64678 Alpha virt. eigenvalues -- 1.64858 1.67081 1.69215 1.74250 1.76350 Alpha virt. eigenvalues -- 1.77915 1.83800 1.85736 1.87959 1.88920 Alpha virt. eigenvalues -- 1.89857 1.93786 1.94350 1.97488 1.99408 Alpha virt. eigenvalues -- 2.01376 2.03292 2.05577 2.06009 2.08654 Alpha virt. eigenvalues -- 2.11445 2.13794 2.16064 2.18962 2.22975 Alpha virt. eigenvalues -- 2.23826 2.25694 2.28561 2.34624 2.37304 Alpha virt. eigenvalues -- 2.42846 2.43933 2.44397 2.46071 2.48621 Alpha virt. eigenvalues -- 2.49612 2.50543 2.52883 2.55518 2.56898 Alpha virt. eigenvalues -- 2.57891 2.60806 2.64561 2.65025 2.67988 Alpha virt. eigenvalues -- 2.69090 2.70356 2.71826 2.73837 2.74899 Alpha virt. eigenvalues -- 2.76004 2.76649 2.77388 2.79880 2.80071 Alpha virt. eigenvalues -- 2.82397 2.83692 2.84495 2.85480 2.86460 Alpha virt. eigenvalues -- 2.88392 2.89882 2.90867 2.92886 2.94648 Alpha virt. eigenvalues -- 2.96428 2.98089 2.99659 2.99998 3.00816 Alpha virt. eigenvalues -- 3.01351 3.02320 3.04234 3.05498 3.06198 Alpha virt. eigenvalues -- 3.07784 3.08654 3.10007 3.12512 3.14006 Alpha virt. eigenvalues -- 3.15489 3.16374 3.18310 3.19438 3.21069 Alpha virt. eigenvalues -- 3.21730 3.23262 3.24429 3.25164 3.27453 Alpha virt. eigenvalues -- 3.27974 3.30543 3.30776 3.31749 3.33699 Alpha virt. eigenvalues -- 3.34030 3.34718 3.35092 3.36768 3.38338 Alpha virt. eigenvalues -- 3.38446 3.39746 3.40040 3.42311 3.43498 Alpha virt. eigenvalues -- 3.44696 3.45316 3.47141 3.47737 3.50052 Alpha virt. eigenvalues -- 3.50696 3.50886 3.52419 3.54730 3.55889 Alpha virt. eigenvalues -- 3.57798 3.59041 3.60545 3.60869 3.62322 Alpha virt. eigenvalues -- 3.63888 3.65559 3.67242 3.69306 3.70184 Alpha virt. eigenvalues -- 3.71128 3.72811 3.74410 3.75247 3.77950 Alpha virt. eigenvalues -- 3.78799 3.81416 3.83501 3.83768 3.85027 Alpha virt. eigenvalues -- 3.86190 3.88215 3.89919 3.90535 3.92378 Alpha virt. eigenvalues -- 3.94137 3.94911 3.95881 3.96798 3.97549 Alpha virt. eigenvalues -- 3.99416 4.01105 4.02335 4.03841 4.04786 Alpha virt. eigenvalues -- 4.05309 4.05747 4.07371 4.07867 4.09766 Alpha virt. eigenvalues -- 4.10769 4.11540 4.12023 4.12871 4.12975 Alpha virt. eigenvalues -- 4.14387 4.15639 4.15973 4.18136 4.18697 Alpha virt. eigenvalues -- 4.18980 4.20830 4.21045 4.22260 4.23681 Alpha virt. eigenvalues -- 4.25091 4.25416 4.29139 4.31513 4.32170 Alpha virt. eigenvalues -- 4.34046 4.37064 4.37947 4.40885 4.43068 Alpha virt. eigenvalues -- 4.44973 4.46384 4.47706 4.50676 4.51756 Alpha virt. eigenvalues -- 4.53199 4.55541 4.58818 4.59899 4.61570 Alpha virt. eigenvalues -- 4.63092 4.65605 4.65746 4.66480 4.67651 Alpha virt. eigenvalues -- 4.70124 4.71390 4.73558 4.74283 4.75779 Alpha virt. eigenvalues -- 4.76175 4.77410 4.79530 4.81800 4.83277 Alpha virt. eigenvalues -- 4.85989 4.91723 4.98622 5.03262 5.07231 Alpha virt. eigenvalues -- 5.07710 5.08077 5.08853 5.10958 5.11609 Alpha virt. eigenvalues -- 5.16026 5.17922 5.18501 5.20887 5.22804 Alpha virt. eigenvalues -- 5.24990 5.26035 5.27089 5.28641 5.33103 Alpha virt. eigenvalues -- 5.33323 5.34029 5.35117 5.36127 5.38878 Alpha virt. eigenvalues -- 5.39038 5.39551 5.41866 5.42245 5.45952 Alpha virt. eigenvalues -- 5.46969 5.49365 5.51662 5.54114 5.55921 Alpha virt. eigenvalues -- 5.58635 5.60892 5.61506 5.63432 5.63575 Alpha virt. eigenvalues -- 5.66530 5.66988 5.70863 5.72558 5.75550 Alpha virt. eigenvalues -- 5.78035 5.89971 6.02135 6.09124 6.40197 Alpha virt. eigenvalues -- 6.44831 6.49588 6.57203 6.61018 6.63644 Alpha virt. eigenvalues -- 6.69963 6.72446 6.73504 6.77902 6.91936 Alpha virt. eigenvalues -- 6.97311 7.07372 7.35304 7.37934 7.39168 Alpha virt. eigenvalues -- 7.49746 7.72585 22.72897 22.79472 23.55419 Alpha virt. eigenvalues -- 23.60400 23.75652 23.78580 43.86793 44.32889 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.225490 0.284431 0.265423 -0.028982 -0.019271 -0.046768 2 C 0.284431 4.754473 -0.022818 0.002131 -0.003070 0.012107 3 C 0.265423 -0.022818 4.823030 0.407796 0.390555 0.425644 4 H -0.028982 0.002131 0.407796 0.517263 -0.010266 -0.019193 5 H -0.019271 -0.003070 0.390555 -0.010266 0.500842 -0.012100 6 H -0.046768 0.012107 0.425644 -0.019193 -0.012100 0.524736 7 C 0.294870 -0.035958 -0.035667 -0.002604 -0.005010 0.003844 8 H -0.034751 -0.009370 0.004848 0.000130 -0.000277 -0.000166 9 H -0.029227 0.007413 -0.008358 0.000430 -0.000347 0.000272 10 H -0.026158 -0.005489 -0.003066 -0.001195 0.000657 -0.000198 11 C -0.032216 0.318559 -0.005109 -0.000719 0.001186 -0.003460 12 H -0.003816 -0.028499 -0.005312 0.000077 0.000076 0.000329 13 H 0.010468 -0.030836 0.000196 0.000043 -0.000027 -0.000004 14 H -0.003966 -0.037087 0.000639 0.000027 -0.000064 0.000176 15 C -0.047308 0.323403 -0.005415 0.000245 -0.000751 -0.007524 16 H -0.007227 -0.032911 -0.002732 -0.000057 0.000458 0.000227 17 H 0.013084 -0.031093 0.000234 0.000013 0.000028 0.000108 18 H -0.012649 -0.019565 -0.001269 0.000221 0.000080 -0.001036 19 O 0.018446 0.018991 -0.010645 0.000861 0.002438 0.000911 20 H -0.001058 -0.004702 0.001334 -0.000085 -0.000316 -0.000066 21 H -0.007915 -0.012421 0.003379 -0.000155 -0.000040 -0.000099 22 O -0.077728 0.248130 0.000665 -0.000110 0.000042 0.000062 23 H 0.006719 -0.023282 -0.000552 0.000024 0.000007 -0.000025 7 8 9 10 11 12 1 C 0.294870 -0.034751 -0.029227 -0.026158 -0.032216 -0.003816 2 C -0.035958 -0.009370 0.007413 -0.005489 0.318559 -0.028499 3 C -0.035667 0.004848 -0.008358 -0.003066 -0.005109 -0.005312 4 H -0.002604 0.000130 0.000430 -0.001195 -0.000719 0.000077 5 H -0.005010 -0.000277 -0.000347 0.000657 0.001186 0.000076 6 H 0.003844 -0.000166 0.000272 -0.000198 -0.003460 0.000329 7 C 4.816610 0.424567 0.412194 0.377870 -0.003206 0.002739 8 H 0.424567 0.504362 -0.017251 -0.014677 0.000257 0.000041 9 H 0.412194 -0.017251 0.510322 -0.011687 0.000254 -0.000039 10 H 0.377870 -0.014677 -0.011687 0.532424 -0.000174 0.000021 11 C -0.003206 0.000257 0.000254 -0.000174 4.893203 0.405017 12 H 0.002739 0.000041 -0.000039 0.000021 0.405017 0.545621 13 H -0.000181 -0.000207 0.000009 0.000070 0.396372 -0.016927 14 H -0.002693 0.000977 0.000134 -0.001430 0.415611 -0.012223 15 C 0.003019 0.000816 -0.000374 0.000123 -0.036044 -0.006790 16 H 0.000713 0.000034 0.000015 -0.000095 0.006713 -0.000163 17 H -0.000512 -0.000046 0.000017 0.000006 -0.010506 0.000537 18 H -0.000647 -0.000122 -0.000009 -0.000043 -0.007030 -0.000697 19 O -0.001119 -0.001986 -0.003897 0.003558 0.002725 -0.000028 20 H 0.001649 -0.000112 0.000490 -0.000040 -0.000157 0.000001 21 H 0.001708 0.000392 -0.000414 -0.000054 0.000107 -0.000087 22 O -0.013431 0.017934 0.000181 0.000733 -0.033794 0.004852 23 H 0.001574 -0.001291 0.000023 -0.000055 -0.004663 0.000280 13 14 15 16 17 18 1 C 0.010468 -0.003966 -0.047308 -0.007227 0.013084 -0.012649 2 C -0.030836 -0.037087 0.323403 -0.032911 -0.031093 -0.019565 3 C 0.000196 0.000639 -0.005415 -0.002732 0.000234 -0.001269 4 H 0.000043 0.000027 0.000245 -0.000057 0.000013 0.000221 5 H -0.000027 -0.000064 -0.000751 0.000458 0.000028 0.000080 6 H -0.000004 0.000176 -0.007524 0.000227 0.000108 -0.001036 7 C -0.000181 -0.002693 0.003019 0.000713 -0.000512 -0.000647 8 H -0.000207 0.000977 0.000816 0.000034 -0.000046 -0.000122 9 H 0.000009 0.000134 -0.000374 0.000015 0.000017 -0.000009 10 H 0.000070 -0.001430 0.000123 -0.000095 0.000006 -0.000043 11 C 0.396372 0.415611 -0.036044 0.006713 -0.010506 -0.007030 12 H -0.016927 -0.012223 -0.006790 -0.000163 0.000537 -0.000697 13 H 0.553845 -0.019514 -0.011426 0.000093 0.003124 0.000440 14 H -0.019514 0.522263 0.007616 -0.000310 -0.000023 -0.000317 15 C -0.011426 0.007616 4.892583 0.412009 0.400668 0.399999 16 H 0.000093 -0.000310 0.412009 0.532856 -0.017672 -0.016297 17 H 0.003124 -0.000023 0.400668 -0.017672 0.555608 -0.018227 18 H 0.000440 -0.000317 0.399999 -0.016297 -0.018227 0.578816 19 O -0.000065 -0.000126 -0.027242 0.015174 0.000583 0.000493 20 H 0.000005 0.000004 0.002119 -0.000597 -0.000024 -0.000038 21 H -0.000009 -0.000008 0.003938 -0.001277 -0.000222 0.000121 22 O -0.001997 0.002745 -0.024720 -0.000067 -0.002565 0.005791 23 H 0.003122 -0.000644 -0.005652 -0.000527 0.003137 0.000323 19 20 21 22 23 1 C 0.018446 -0.001058 -0.007915 -0.077728 0.006719 2 C 0.018991 -0.004702 -0.012421 0.248130 -0.023282 3 C -0.010645 0.001334 0.003379 0.000665 -0.000552 4 H 0.000861 -0.000085 -0.000155 -0.000110 0.000024 5 H 0.002438 -0.000316 -0.000040 0.000042 0.000007 6 H 0.000911 -0.000066 -0.000099 0.000062 -0.000025 7 C -0.001119 0.001649 0.001708 -0.013431 0.001574 8 H -0.001986 -0.000112 0.000392 0.017934 -0.001291 9 H -0.003897 0.000490 -0.000414 0.000181 0.000023 10 H 0.003558 -0.000040 -0.000054 0.000733 -0.000055 11 C 0.002725 -0.000157 0.000107 -0.033794 -0.004663 12 H -0.000028 0.000001 -0.000087 0.004852 0.000280 13 H -0.000065 0.000005 -0.000009 -0.001997 0.003122 14 H -0.000126 0.000004 -0.000008 0.002745 -0.000644 15 C -0.027242 0.002119 0.003938 -0.024720 -0.005652 16 H 0.015174 -0.000597 -0.001277 -0.000067 -0.000527 17 H 0.000583 -0.000024 -0.000222 -0.002565 0.003137 18 H 0.000493 -0.000038 0.000121 0.005791 0.000323 19 O 7.731687 0.309326 0.298837 -0.018832 0.000600 20 H 0.309326 0.463303 -0.009663 0.000448 0.000016 21 H 0.298837 -0.009663 0.455004 0.025922 -0.001134 22 O -0.018832 0.000448 0.025922 7.930257 0.328362 23 H 0.000600 0.000016 -0.001134 0.328362 0.480360 Mulliken charges: 1 1 C 0.260111 2 C 0.327464 3 C -0.222800 4 H 0.134106 5 H 0.155171 6 H 0.122224 7 C -0.240328 8 H 0.125898 9 H 0.139851 10 H 0.148899 11 C -0.302926 12 H 0.114988 13 H 0.113405 14 H 0.128214 15 C -0.273292 16 H 0.111642 17 H 0.103744 18 H 0.091666 19 O -0.340690 20 H 0.238163 21 H 0.244089 22 O -0.392877 23 H 0.213278 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260111 2 C 0.327464 3 C 0.188701 7 C 0.174320 11 C 0.053681 15 C 0.033759 19 O 0.141562 22 O -0.179599 Electronic spatial extent (au): = 1030.6864 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.4311 Y= 1.5288 Z= -0.7161 Tot= 2.2132 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5745 YY= -36.5000 ZZ= -44.4883 XY= -5.0139 XZ= 2.3900 YZ= 2.1319 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.9464 YY= 2.0210 ZZ= -5.9673 XY= -5.0139 XZ= 2.3900 YZ= 2.1319 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.1067 YYY= 7.2995 ZZZ= 12.6898 XYY= 4.2881 XXY= 6.7268 XXZ= -7.5262 XZZ= 1.7727 YZZ= 5.5342 YYZ= -5.2553 XYZ= 0.2868 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.7909 YYYY= -406.0714 ZZZZ= -330.8033 XXXY= 16.9518 XXXZ= 23.0470 YYYX= 22.1295 YYYZ= 21.8852 ZZZX= -0.2031 ZZZY= 11.2428 XXYY= -141.4622 XXZZ= -125.8786 YYZZ= -115.3753 XXYZ= 8.8798 YYXZ= -5.1674 ZZXY= 8.8303 N-N= 4.461368591457D+02 E-N=-1.785361157574D+03 KE= 3.860500489790D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.088 -1.141 117.523 -0.502 1.686 111.738 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15721 LenP2D= 32529. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001233335 -0.000534173 -0.000057648 2 6 -0.000027963 -0.000048256 0.000014108 3 6 -0.000634126 -0.000168860 0.000151430 4 1 -0.000540720 -0.000245359 -0.000192281 5 1 -0.000297340 -0.000031511 0.000680544 6 1 -0.000220223 -0.000022928 -0.000314203 7 6 -0.000135065 0.000099452 -0.000044893 8 1 -0.000745822 0.000003589 -0.000029090 9 1 0.000280759 0.000589467 -0.000070434 10 1 0.000225744 -0.000978916 -0.000093989 11 6 -0.000272739 0.000012034 -0.000063237 12 1 -0.000336004 0.000181619 -0.000106954 13 1 -0.000017297 0.000186113 0.000019805 14 1 -0.000341760 0.000026590 -0.000086353 15 6 0.000038946 -0.000125938 -0.000010329 16 1 0.000089202 -0.000303022 0.000105847 17 1 0.000144311 -0.000078754 0.000013410 18 1 0.000026813 -0.000050774 -0.000028713 19 8 0.001465299 0.000694106 -0.000012295 20 1 0.001560480 0.000890098 -0.000085762 21 1 0.001146677 0.000322607 0.000223964 22 8 -0.000133208 -0.000235354 -0.000003902 23 1 -0.000042632 -0.000181830 -0.000009027 ------------------------------------------------------------------- Cartesian Forces: Max 0.001560480 RMS 0.000440520 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt113 Step number 1 out of a maximum of 40 Point Number: 43 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.29321 # OF POINTS ALONG THE PATH = 113 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.254117 0.650611 -0.021658 2 6 0 0.451525 -0.664337 -0.159562 3 6 0 -0.280285 1.319346 1.295686 4 1 0 -0.118328 2.390078 1.190199 5 1 0 -1.274982 1.180840 1.722378 6 1 0 0.430483 0.893062 1.996967 7 6 0 -0.471957 1.489177 -1.212035 8 1 0 -0.543264 0.921901 -2.131164 9 1 0 -1.329021 2.144211 -1.069498 10 1 0 0.398681 2.156387 -1.268283 11 6 0 1.956094 -0.287194 -0.287323 12 1 0 2.326630 0.223793 0.598268 13 1 0 2.503503 -1.223931 -0.390549 14 1 0 2.136970 0.325062 -1.166703 15 6 0 0.252555 -1.617859 1.020563 16 1 0 -0.801968 -1.816997 1.183963 17 1 0 0.759210 -2.553712 0.790602 18 1 0 0.685744 -1.227208 1.937735 19 8 0 -2.218828 -0.316445 -0.051909 20 1 0 -2.963449 0.257514 -0.274684 21 1 0 -2.123365 -0.935096 -0.791155 22 8 0 -0.012597 -1.253445 -1.370030 23 1 0 0.490765 -2.055757 -1.541810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498678 0.000000 3 C 1.477595 2.566766 0.000000 4 H 2.124331 3.387630 1.088037 0.000000 5 H 2.089251 3.150746 1.091179 1.755938 0.000000 6 H 2.145299 2.660179 1.085681 1.786932 1.751236 7 C 1.472293 2.568685 2.520763 2.589866 3.057892 8 H 2.146444 2.719002 3.459830 3.656168 3.930934 9 H 2.117600 3.447647 2.715575 2.575356 2.953908 10 H 2.060967 3.031261 2.781289 2.523102 3.563270 11 C 2.415592 1.556370 3.176205 3.695143 4.078464 12 H 2.688258 2.208868 2.912496 3.319788 3.892450 13 H 3.354766 2.139420 4.130511 4.736435 4.952205 14 H 2.671030 2.198629 3.590971 3.860782 4.551983 15 C 2.547331 1.530192 2.997796 4.028633 3.264755 16 H 2.800491 2.169084 3.181396 4.262262 3.082314 17 H 3.457496 2.137106 4.041811 5.036944 4.353507 18 H 2.872066 2.184110 2.798281 3.780225 3.112799 19 O 2.190024 2.695070 2.872242 3.644201 2.506153 20 H 2.749368 3.539083 3.285258 3.845571 2.773392 21 H 2.569179 2.665010 3.582508 4.359211 3.393345 22 O 2.345606 1.423970 3.714425 4.454347 4.133079 23 H 3.192199 1.961683 4.476295 5.253600 4.924261 6 7 8 9 10 6 H 0.000000 7 C 3.386362 0.000000 8 H 4.241519 1.082444 0.000000 9 H 3.750258 1.088092 1.799608 0.000000 10 H 3.501266 1.098337 1.776451 1.739142 0.000000 11 C 2.989728 3.147382 3.332934 4.161190 3.059233 12 H 2.449419 3.565176 4.021622 4.453451 3.306950 13 H 3.805168 4.109642 4.113044 5.147192 4.077652 14 H 3.639166 2.857222 2.910336 3.915589 2.526998 15 C 2.699953 3.893981 4.125178 4.585074 4.416458 16 H 3.086152 4.096401 4.307964 4.587705 4.821084 17 H 3.666556 4.676674 4.723669 5.467281 5.153060 18 H 2.136402 4.317415 4.762885 4.946635 4.670083 19 O 3.560850 2.767259 2.943522 2.807503 3.800766 20 H 4.133170 2.933113 3.121734 2.619677 3.987088 21 H 4.199754 2.963341 2.782226 3.192270 4.018163 22 O 4.017522 2.785309 2.364966 3.656139 3.436052 23 H 4.606746 3.688108 3.206712 4.601568 4.222020 11 12 13 14 15 11 C 0.000000 12 H 1.087509 0.000000 13 H 1.089857 1.762086 0.000000 14 H 1.086684 1.778017 1.770915 0.000000 15 C 2.526515 2.805673 2.685737 3.479956 0.000000 16 H 3.480213 3.781004 3.709037 4.330289 1.085530 17 H 2.780568 3.195049 2.491184 3.743876 1.088762 18 H 2.729158 2.567506 2.953840 3.762065 1.086952 19 O 4.181656 4.623394 4.820645 4.541726 2.991924 20 H 4.949623 5.361727 5.665304 5.178274 3.941747 21 H 4.161202 4.803746 4.653151 4.458641 3.064879 22 O 2.445739 3.395351 2.700188 2.674633 2.432702 23 H 2.617010 3.625835 2.463423 2.918732 2.610413 16 17 18 19 20 16 H 0.000000 17 H 1.770525 0.000000 18 H 1.768985 1.755256 0.000000 19 O 2.405520 3.818887 3.636579 0.000000 20 H 3.332153 4.784978 4.518385 0.966188 0.000000 21 H 2.534744 3.664848 3.927246 0.968673 1.547516 22 O 2.731955 2.637179 3.380781 2.735483 3.491462 23 H 3.026219 2.400035 3.582142 3.547803 4.346082 21 22 23 21 H 0.000000 22 O 2.211738 0.000000 23 H 2.941604 0.962594 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1307169 1.7231761 1.5868244 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 446.8255830210 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 446.7893446768 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15722 LenP2D= 32533. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.58D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000986 -0.000390 -0.000156 Rot= 1.000000 0.000004 0.000038 -0.000056 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6723027. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1465. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 1371 318. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1465. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 1488 775. Error on total polarization charges = 0.00899 SCF Done: E(RB3LYP) = -388.122031493 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22550407D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18957 -19.16523 -10.32340 -10.28513 -10.20953 Alpha occ. eigenvalues -- -10.20829 -10.19913 -10.18606 -1.07723 -1.06370 Alpha occ. eigenvalues -- -0.88613 -0.79944 -0.75325 -0.72294 -0.67900 Alpha occ. eigenvalues -- -0.58858 -0.58031 -0.53335 -0.52342 -0.50890 Alpha occ. eigenvalues -- -0.47548 -0.46559 -0.45005 -0.44005 -0.43557 Alpha occ. eigenvalues -- -0.42911 -0.41813 -0.41606 -0.39696 -0.39377 Alpha occ. eigenvalues -- -0.37246 -0.36581 -0.32095 Alpha virt. eigenvalues -- -0.12633 -0.00131 0.03009 0.04526 0.05735 Alpha virt. eigenvalues -- 0.06535 0.07349 0.07912 0.08449 0.10071 Alpha virt. eigenvalues -- 0.10371 0.11001 0.11805 0.12248 0.13136 Alpha virt. eigenvalues -- 0.13612 0.14427 0.14644 0.15219 0.17454 Alpha virt. eigenvalues -- 0.17874 0.19393 0.21112 0.21803 0.23259 Alpha virt. eigenvalues -- 0.24776 0.25003 0.26239 0.27871 0.29282 Alpha virt. eigenvalues -- 0.30573 0.31118 0.32371 0.34540 0.35367 Alpha virt. eigenvalues -- 0.36026 0.37442 0.38566 0.38867 0.39194 Alpha virt. eigenvalues -- 0.39290 0.40111 0.41161 0.42094 0.42398 Alpha virt. eigenvalues -- 0.43443 0.43524 0.44396 0.44616 0.45830 Alpha virt. eigenvalues -- 0.46050 0.46396 0.46934 0.48955 0.49677 Alpha virt. eigenvalues -- 0.50270 0.50977 0.51560 0.53713 0.54673 Alpha virt. eigenvalues -- 0.55280 0.56720 0.59423 0.62287 0.63383 Alpha virt. eigenvalues -- 0.65700 0.66927 0.68335 0.70263 0.71535 Alpha virt. eigenvalues -- 0.72660 0.74352 0.76395 0.77067 0.79419 Alpha virt. eigenvalues -- 0.80521 0.81944 0.83039 0.86188 0.86790 Alpha virt. eigenvalues -- 0.88980 0.89805 0.90344 0.91591 0.92375 Alpha virt. eigenvalues -- 0.92983 0.93972 0.95247 0.96589 0.97181 Alpha virt. eigenvalues -- 0.97673 1.00108 1.00831 1.01677 1.02308 Alpha virt. eigenvalues -- 1.05271 1.05624 1.06507 1.08616 1.09005 Alpha virt. eigenvalues -- 1.10231 1.13234 1.14519 1.15225 1.17001 Alpha virt. eigenvalues -- 1.17722 1.18787 1.19611 1.20369 1.21932 Alpha virt. eigenvalues -- 1.24222 1.24391 1.26261 1.27644 1.28479 Alpha virt. eigenvalues -- 1.28595 1.31527 1.32742 1.34380 1.34683 Alpha virt. eigenvalues -- 1.35738 1.37452 1.38871 1.39276 1.40353 Alpha virt. eigenvalues -- 1.41829 1.44289 1.46032 1.46223 1.46726 Alpha virt. eigenvalues -- 1.48114 1.48670 1.50119 1.51016 1.51235 Alpha virt. eigenvalues -- 1.52016 1.53164 1.54356 1.55856 1.57836 Alpha virt. eigenvalues -- 1.57913 1.59405 1.60724 1.63399 1.64350 Alpha virt. eigenvalues -- 1.65105 1.66874 1.69297 1.73921 1.76582 Alpha virt. eigenvalues -- 1.77881 1.83895 1.85939 1.87968 1.89156 Alpha virt. eigenvalues -- 1.89945 1.93712 1.94196 1.97261 1.99659 Alpha virt. eigenvalues -- 2.01293 2.03399 2.05607 2.05919 2.08676 Alpha virt. eigenvalues -- 2.11545 2.14075 2.16460 2.19008 2.23020 Alpha virt. eigenvalues -- 2.23875 2.25441 2.28595 2.34986 2.38003 Alpha virt. eigenvalues -- 2.42846 2.44057 2.44769 2.46227 2.48937 Alpha virt. eigenvalues -- 2.49631 2.50603 2.52881 2.55634 2.56810 Alpha virt. eigenvalues -- 2.57731 2.60862 2.64859 2.65225 2.68263 Alpha virt. eigenvalues -- 2.69138 2.70604 2.71930 2.73862 2.75178 Alpha virt. eigenvalues -- 2.76128 2.76814 2.77594 2.80054 2.80166 Alpha virt. eigenvalues -- 2.82451 2.83796 2.84524 2.85734 2.86677 Alpha virt. eigenvalues -- 2.88776 2.89869 2.91027 2.93137 2.94453 Alpha virt. eigenvalues -- 2.96425 2.97904 2.99642 2.99912 3.00824 Alpha virt. eigenvalues -- 3.01424 3.02527 3.04199 3.05432 3.06193 Alpha virt. eigenvalues -- 3.07827 3.08700 3.10149 3.12597 3.14119 Alpha virt. eigenvalues -- 3.15466 3.16443 3.18496 3.19706 3.21320 Alpha virt. eigenvalues -- 3.21840 3.23137 3.24586 3.25325 3.27721 Alpha virt. eigenvalues -- 3.28017 3.30643 3.30848 3.31705 3.33497 Alpha virt. eigenvalues -- 3.34011 3.34813 3.35046 3.36895 3.38536 Alpha virt. eigenvalues -- 3.38931 3.39751 3.40145 3.42381 3.43534 Alpha virt. eigenvalues -- 3.44833 3.45296 3.47321 3.47965 3.50017 Alpha virt. eigenvalues -- 3.50448 3.50953 3.52694 3.54745 3.55971 Alpha virt. eigenvalues -- 3.57897 3.59168 3.60748 3.61326 3.62364 Alpha virt. eigenvalues -- 3.64009 3.65436 3.67429 3.69200 3.70143 Alpha virt. eigenvalues -- 3.70995 3.72886 3.74940 3.75589 3.78152 Alpha virt. eigenvalues -- 3.78934 3.81604 3.83523 3.84133 3.85048 Alpha virt. eigenvalues -- 3.86224 3.88471 3.90019 3.90765 3.92462 Alpha virt. eigenvalues -- 3.94063 3.95315 3.95951 3.96641 3.97770 Alpha virt. eigenvalues -- 3.99303 4.01227 4.02429 4.04093 4.04753 Alpha virt. eigenvalues -- 4.05367 4.05817 4.07450 4.07809 4.09896 Alpha virt. eigenvalues -- 4.10895 4.11612 4.12336 4.12929 4.13284 Alpha virt. eigenvalues -- 4.14614 4.15816 4.16408 4.18295 4.19018 Alpha virt. eigenvalues -- 4.19351 4.21014 4.21220 4.22348 4.23771 Alpha virt. eigenvalues -- 4.25210 4.25830 4.29271 4.31596 4.32185 Alpha virt. eigenvalues -- 4.34341 4.37052 4.38085 4.40936 4.43313 Alpha virt. eigenvalues -- 4.45114 4.46556 4.48136 4.50722 4.51897 Alpha virt. eigenvalues -- 4.53215 4.55994 4.58954 4.60036 4.61696 Alpha virt. eigenvalues -- 4.63238 4.65721 4.65968 4.66641 4.67707 Alpha virt. eigenvalues -- 4.70388 4.71453 4.73596 4.74496 4.75801 Alpha virt. eigenvalues -- 4.76262 4.77394 4.79665 4.81911 4.83601 Alpha virt. eigenvalues -- 4.86107 4.92065 4.98753 5.03080 5.07171 Alpha virt. eigenvalues -- 5.07784 5.08089 5.08966 5.10980 5.11727 Alpha virt. eigenvalues -- 5.15972 5.17849 5.18535 5.20868 5.22904 Alpha virt. eigenvalues -- 5.24978 5.26002 5.26986 5.28605 5.33302 Alpha virt. eigenvalues -- 5.33500 5.33884 5.35166 5.36288 5.38917 Alpha virt. eigenvalues -- 5.39198 5.39656 5.41964 5.42515 5.45986 Alpha virt. eigenvalues -- 5.46832 5.49404 5.51660 5.54048 5.56037 Alpha virt. eigenvalues -- 5.58686 5.60910 5.61428 5.63476 5.63659 Alpha virt. eigenvalues -- 5.66487 5.67325 5.71092 5.72649 5.75671 Alpha virt. eigenvalues -- 5.77862 5.89879 6.01941 6.08798 6.39958 Alpha virt. eigenvalues -- 6.44855 6.49714 6.57185 6.61626 6.64443 Alpha virt. eigenvalues -- 6.70188 6.72442 6.73471 6.77946 6.92085 Alpha virt. eigenvalues -- 6.98164 7.07369 7.34872 7.37920 7.39192 Alpha virt. eigenvalues -- 7.49886 7.72630 22.72236 22.79236 23.55511 Alpha virt. eigenvalues -- 23.60509 23.75529 23.78403 43.87686 44.32985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.224292 0.285532 0.261682 -0.029490 -0.018935 -0.047383 2 C 0.285532 4.756934 -0.022424 0.002022 -0.002993 0.012241 3 C 0.261682 -0.022424 4.825221 0.408401 0.390920 0.425943 4 H -0.029490 0.002022 0.408401 0.518277 -0.010384 -0.019404 5 H -0.018935 -0.002993 0.390920 -0.010384 0.502049 -0.012227 6 H -0.047383 0.012241 0.425943 -0.019404 -0.012227 0.525833 7 C 0.297497 -0.036227 -0.035983 -0.002818 -0.004604 0.003781 8 H -0.034418 -0.009759 0.004993 0.000139 -0.000283 -0.000167 9 H -0.029405 0.007566 -0.008742 0.000442 -0.000255 0.000265 10 H -0.027067 -0.005659 -0.002823 -0.001232 0.000610 -0.000191 11 C -0.034281 0.320461 -0.004648 -0.000669 0.001115 -0.003482 12 H -0.003726 -0.029016 -0.005040 0.000065 0.000077 0.000302 13 H 0.010419 -0.030678 0.000161 0.000042 -0.000024 -0.000006 14 H -0.004257 -0.036939 0.000537 0.000025 -0.000063 0.000184 15 C -0.046750 0.324073 -0.005653 0.000243 -0.000658 -0.007583 16 H -0.007740 -0.032211 -0.002651 -0.000058 0.000420 0.000245 17 H 0.012935 -0.031176 0.000236 0.000012 0.000025 0.000107 18 H -0.012242 -0.020565 -0.001384 0.000226 0.000071 -0.001001 19 O 0.021101 0.019030 -0.009593 0.000920 0.001783 0.000948 20 H -0.001049 -0.004650 0.001304 -0.000086 -0.000233 -0.000070 21 H -0.008100 -0.012874 0.003380 -0.000163 0.000025 -0.000104 22 O -0.076611 0.246037 0.000700 -0.000111 0.000041 0.000065 23 H 0.006584 -0.023228 -0.000555 0.000024 0.000007 -0.000026 7 8 9 10 11 12 1 C 0.297497 -0.034418 -0.029405 -0.027067 -0.034281 -0.003726 2 C -0.036227 -0.009759 0.007566 -0.005659 0.320461 -0.029016 3 C -0.035983 0.004993 -0.008742 -0.002823 -0.004648 -0.005040 4 H -0.002818 0.000139 0.000442 -0.001232 -0.000669 0.000065 5 H -0.004604 -0.000283 -0.000255 0.000610 0.001115 0.000077 6 H 0.003781 -0.000167 0.000265 -0.000191 -0.003482 0.000302 7 C 4.816197 0.424116 0.413229 0.378466 -0.003339 0.002637 8 H 0.424116 0.504760 -0.017330 -0.014586 0.000312 0.000044 9 H 0.413229 -0.017330 0.511626 -0.012198 0.000222 -0.000038 10 H 0.378466 -0.014586 -0.012198 0.534636 -0.000052 0.000013 11 C -0.003339 0.000312 0.000222 -0.000052 4.893101 0.405179 12 H 0.002637 0.000044 -0.000038 0.000013 0.405179 0.547077 13 H -0.000139 -0.000210 0.000010 0.000065 0.396583 -0.017029 14 H -0.002510 0.000967 0.000135 -0.001492 0.415569 -0.012382 15 C 0.002877 0.000796 -0.000382 0.000129 -0.036910 -0.006952 16 H 0.000728 0.000031 0.000012 -0.000091 0.006792 -0.000163 17 H -0.000502 -0.000046 0.000017 0.000005 -0.010588 0.000539 18 H -0.000627 -0.000121 -0.000009 -0.000043 -0.007025 -0.000679 19 O -0.003207 -0.002002 -0.004299 0.003712 0.002842 -0.000028 20 H 0.001568 -0.000125 0.000581 -0.000043 -0.000165 0.000001 21 H 0.001753 0.000417 -0.000417 -0.000049 0.000120 -0.000093 22 O -0.013647 0.017880 0.000196 0.000715 -0.033734 0.004883 23 H 0.001595 -0.001284 0.000023 -0.000060 -0.004559 0.000272 13 14 15 16 17 18 1 C 0.010419 -0.004257 -0.046750 -0.007740 0.012935 -0.012242 2 C -0.030678 -0.036939 0.324073 -0.032211 -0.031176 -0.020565 3 C 0.000161 0.000537 -0.005653 -0.002651 0.000236 -0.001384 4 H 0.000042 0.000025 0.000243 -0.000058 0.000012 0.000226 5 H -0.000024 -0.000063 -0.000658 0.000420 0.000025 0.000071 6 H -0.000006 0.000184 -0.007583 0.000245 0.000107 -0.001001 7 C -0.000139 -0.002510 0.002877 0.000728 -0.000502 -0.000627 8 H -0.000210 0.000967 0.000796 0.000031 -0.000046 -0.000121 9 H 0.000010 0.000135 -0.000382 0.000012 0.000017 -0.000009 10 H 0.000065 -0.001492 0.000129 -0.000091 0.000005 -0.000043 11 C 0.396583 0.415569 -0.036910 0.006792 -0.010588 -0.007025 12 H -0.017029 -0.012382 -0.006952 -0.000163 0.000539 -0.000679 13 H 0.554545 -0.019658 -0.011382 0.000092 0.003127 0.000426 14 H -0.019658 0.523830 0.007704 -0.000313 -0.000028 -0.000319 15 C -0.011382 0.007704 4.891925 0.412023 0.401083 0.400662 16 H 0.000092 -0.000313 0.412023 0.533309 -0.017663 -0.016367 17 H 0.003127 -0.000028 0.401083 -0.017663 0.555501 -0.018222 18 H 0.000426 -0.000319 0.400662 -0.016367 -0.018222 0.578927 19 O -0.000069 -0.000132 -0.026929 0.014658 0.000575 0.000496 20 H 0.000005 0.000004 0.002071 -0.000551 -0.000023 -0.000039 21 H -0.000009 -0.000009 0.003961 -0.001226 -0.000221 0.000128 22 O -0.002014 0.002721 -0.024985 -0.000017 -0.002537 0.005805 23 H 0.003121 -0.000651 -0.005672 -0.000515 0.003166 0.000320 19 20 21 22 23 1 C 0.021101 -0.001049 -0.008100 -0.076611 0.006584 2 C 0.019030 -0.004650 -0.012874 0.246037 -0.023228 3 C -0.009593 0.001304 0.003380 0.000700 -0.000555 4 H 0.000920 -0.000086 -0.000163 -0.000111 0.000024 5 H 0.001783 -0.000233 0.000025 0.000041 0.000007 6 H 0.000948 -0.000070 -0.000104 0.000065 -0.000026 7 C -0.003207 0.001568 0.001753 -0.013647 0.001595 8 H -0.002002 -0.000125 0.000417 0.017880 -0.001284 9 H -0.004299 0.000581 -0.000417 0.000196 0.000023 10 H 0.003712 -0.000043 -0.000049 0.000715 -0.000060 11 C 0.002842 -0.000165 0.000120 -0.033734 -0.004559 12 H -0.000028 0.000001 -0.000093 0.004883 0.000272 13 H -0.000069 0.000005 -0.000009 -0.002014 0.003121 14 H -0.000132 0.000004 -0.000009 0.002721 -0.000651 15 C -0.026929 0.002071 0.003961 -0.024985 -0.005672 16 H 0.014658 -0.000551 -0.001226 -0.000017 -0.000515 17 H 0.000575 -0.000023 -0.000221 -0.002537 0.003166 18 H 0.000496 -0.000039 0.000128 0.005805 0.000320 19 O 7.718148 0.310342 0.299694 -0.019511 0.000623 20 H 0.310342 0.460623 -0.009732 0.000433 0.000018 21 H 0.299694 -0.009732 0.452883 0.026910 -0.001181 22 O -0.019511 0.000433 0.026910 7.932323 0.328550 23 H 0.000623 0.000018 -0.001181 0.328550 0.480472 Mulliken charges: 1 1 C 0.261413 2 C 0.324501 3 C -0.223982 4 H 0.133576 5 H 0.153515 6 H 0.121730 7 C -0.240842 8 H 0.125876 9 H 0.138752 10 H 0.147234 11 C -0.302846 12 H 0.114057 13 H 0.112621 14 H 0.127075 15 C -0.273690 16 H 0.111258 17 H 0.103677 18 H 0.091582 19 O -0.329101 20 H 0.239816 21 H 0.244911 22 O -0.394092 23 H 0.212957 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261413 2 C 0.324501 3 C 0.184839 7 C 0.171021 11 C 0.050907 15 C 0.032827 19 O 0.155627 22 O -0.181135 Electronic spatial extent (au): = 1027.1125 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6118 Y= 1.4607 Z= -0.7196 Tot= 2.2911 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3976 YY= -36.6595 ZZ= -44.6047 XY= -4.9493 XZ= 2.3759 YZ= 2.1171 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.1563 YY= 1.8944 ZZ= -6.0508 XY= -4.9493 XZ= 2.3759 YZ= 2.1171 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.6663 YYY= 7.0327 ZZZ= 12.6928 XYY= 4.1997 XXY= 6.6088 XXZ= -7.3974 XZZ= 1.7695 YZZ= 5.4653 YYZ= -5.2098 XYZ= 0.3425 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -348.1904 YYYY= -407.0101 ZZZZ= -331.6334 XXXY= 18.6067 XXXZ= 22.8227 YYYX= 23.1976 YYYZ= 22.0145 ZZZX= -0.1314 ZZZY= 11.2595 XXYY= -140.6220 XXZZ= -125.3416 YYZZ= -115.7667 XXYZ= 8.7116 YYXZ= -5.1881 ZZXY= 9.1624 N-N= 4.467893446768D+02 E-N=-1.786644408595D+03 KE= 3.860463719731D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 124.060 -0.563 117.057 -0.387 1.698 111.456 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15722 LenP2D= 32533. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001482083 -0.000644730 -0.000081189 2 6 -0.000038517 -0.000058779 0.000014833 3 6 -0.000727000 -0.000186705 0.000167424 4 1 -0.000568466 -0.000296143 -0.000241040 5 1 -0.000356676 0.000021864 0.000784438 6 1 -0.000270727 -0.000050030 -0.000370607 7 6 -0.000153230 0.000056564 -0.000055630 8 1 -0.000726951 0.000014278 -0.000079828 9 1 0.000222572 0.000596506 -0.000145151 10 1 0.000233568 -0.000982099 -0.000045889 11 6 -0.000320612 0.000013650 -0.000075528 12 1 -0.000392107 0.000194604 -0.000118063 13 1 -0.000023524 0.000215912 0.000007052 14 1 -0.000393435 0.000036829 -0.000091856 15 6 0.000045612 -0.000153196 -0.000013689 16 1 0.000102025 -0.000355955 0.000121510 17 1 0.000163252 -0.000099710 0.000013106 18 1 0.000030076 -0.000065492 -0.000036124 19 8 0.001753932 0.000828413 0.000000588 20 1 0.001780282 0.001026433 -0.000021091 21 1 0.001342982 0.000394446 0.000283139 22 8 -0.000161157 -0.000283007 -0.000004315 23 1 -0.000059814 -0.000223653 -0.000012089 ------------------------------------------------------------------- Cartesian Forces: Max 0.001780282 RMS 0.000504832 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt114 Step number 1 out of a maximum of 40 Point Number: 44 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 4.39316 # OF POINTS ALONG THE PATH = 114 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.270892 0.644159 -0.021958 2 6 0 0.450083 -0.665900 -0.159621 3 6 0 -0.290091 1.316394 1.296466 4 1 0 -0.125291 2.386339 1.186846 5 1 0 -1.280217 1.181508 1.732999 6 1 0 0.427208 0.891997 1.992424 7 6 0 -0.475828 1.488447 -1.212808 8 1 0 -0.551747 0.922290 -2.132401 9 1 0 -1.326720 2.151612 -1.071869 10 1 0 0.402372 2.144961 -1.268257 11 6 0 1.951851 -0.286713 -0.288232 12 1 0 2.321583 0.226187 0.596780 13 1 0 2.503184 -1.221304 -0.390519 14 1 0 2.131894 0.325597 -1.167824 15 6 0 0.253173 -1.619950 1.020446 16 1 0 -0.800653 -1.821556 1.185471 17 1 0 0.761291 -2.555050 0.790752 18 1 0 0.686132 -1.228098 1.937276 19 8 0 -2.196286 -0.305302 -0.051833 20 1 0 -2.940323 0.270349 -0.274467 21 1 0 -2.106144 -0.930042 -0.787575 22 8 0 -0.014556 -1.257212 -1.370117 23 1 0 0.489975 -2.058710 -1.541981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501669 0.000000 3 C 1.480037 2.568567 0.000000 4 H 2.125464 3.385290 1.088098 0.000000 5 H 2.094601 3.160517 1.090461 1.756062 0.000000 6 H 2.146276 2.656852 1.085812 1.785292 1.751120 7 C 1.474091 2.570550 2.522015 2.586006 3.069045 8 H 2.147139 2.723577 3.461345 3.652767 3.941977 9 H 2.118844 3.453636 2.716836 2.569109 2.968257 10 H 2.063723 3.021968 2.782774 2.522741 3.573078 11 C 2.424461 1.554230 3.179233 3.692639 4.085011 12 H 2.697863 2.206916 2.915296 3.316870 3.895715 13 H 3.363226 2.139396 4.133790 4.734137 4.959533 14 H 2.681020 2.197277 3.594497 3.858240 4.559590 15 C 2.547045 1.530210 2.998906 4.027564 3.272183 16 H 2.796120 2.170058 3.181151 4.261748 3.090010 17 H 3.458444 2.137509 4.043417 5.035895 4.360900 18 H 2.873993 2.183749 2.799658 3.779643 3.116802 19 O 2.146977 2.672998 2.842778 3.615007 2.497080 20 H 2.707279 3.519177 3.253579 3.812775 2.759725 21 H 2.536223 2.645447 3.561986 4.338259 3.390293 22 O 2.344878 1.425075 3.716185 4.452615 4.144705 23 H 3.192943 1.962761 4.478460 5.252000 4.935391 6 7 8 9 10 6 H 0.000000 7 C 3.383008 0.000000 8 H 4.239511 1.082565 0.000000 9 H 3.748704 1.087966 1.799040 0.000000 10 H 3.493218 1.097871 1.775391 1.740222 0.000000 11 C 2.985847 3.146373 3.336263 4.160354 3.045385 12 H 2.445359 3.562783 4.023558 4.449918 3.292936 13 H 3.801860 4.110161 4.118465 5.148686 4.063936 14 H 3.635097 2.855601 2.913482 3.912231 2.512253 15 C 2.699056 3.896280 4.129325 4.593313 4.408511 16 H 3.085804 4.100412 4.312647 4.599826 4.816774 17 H 3.665755 4.679164 4.728718 5.475565 5.143777 18 H 2.136559 4.318888 4.766422 4.952672 4.661919 19 O 3.534860 2.743242 2.922372 2.798758 3.773129 20 H 4.106764 2.904821 3.095520 2.603597 3.959217 21 H 4.179245 2.947514 2.766919 3.191382 3.997418 22 O 4.015088 2.788577 2.370628 3.664807 3.429137 23 H 4.604631 3.690996 3.212497 4.609577 4.213484 11 12 13 14 15 11 C 0.000000 12 H 1.087665 0.000000 13 H 1.089904 1.761525 0.000000 14 H 1.086748 1.777552 1.770582 0.000000 15 C 2.525007 2.804645 2.685571 3.478975 0.000000 16 H 3.479055 3.779970 3.709365 4.329907 1.085554 17 H 2.779746 3.194905 2.491681 3.743354 1.088740 18 H 2.727844 2.566432 2.953025 3.761095 1.087004 19 O 4.154909 4.595032 4.799874 4.514046 2.979586 20 H 4.923807 5.333731 5.645376 5.150585 3.930452 21 H 4.138905 4.781012 4.635558 4.436460 3.051441 22 O 2.445219 3.395100 2.701836 2.674594 2.432704 23 H 2.617048 3.626271 2.465791 2.919043 2.610482 16 17 18 19 20 16 H 0.000000 17 H 1.770165 0.000000 18 H 1.768596 1.755269 0.000000 19 O 2.403693 3.810324 3.621662 0.000000 20 H 3.329516 4.776978 4.504257 0.966712 0.000000 21 H 2.528243 3.654305 3.912857 0.969403 1.549217 22 O 2.732666 2.637361 3.380926 2.721020 3.477644 23 H 3.026707 2.400335 3.582404 3.537086 4.335672 21 22 23 21 H 0.000000 22 O 2.195709 0.000000 23 H 2.929650 0.962542 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1448157 1.7245866 1.5965043 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 447.5022089025 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 447.4659109339 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15722 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.60D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000973 -0.000397 -0.000190 Rot= 1.000000 0.000016 0.000031 -0.000043 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6705075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 1494. Iteration 1 A*A^-1 deviation from orthogonality is 1.91D-15 for 1436 756. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1494. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 1494 1392. Error on total polarization charges = 0.00902 SCF Done: E(RB3LYP) = -388.122480278 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22463299D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15722 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.28D-01 1.37D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.42D-02 1.93D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.60D-04 2.62D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 6.10D-07 1.11D-04. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.21D-09 2.56D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.35D-12 1.18D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.62D-15 3.66D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19479 -19.16500 -10.32299 -10.28438 -10.20875 Alpha occ. eigenvalues -- -10.20759 -10.19798 -10.18565 -1.07998 -1.06512 Alpha occ. eigenvalues -- -0.88471 -0.79876 -0.75228 -0.72240 -0.67855 Alpha occ. eigenvalues -- -0.59238 -0.57999 -0.53349 -0.52273 -0.50988 Alpha occ. eigenvalues -- -0.47511 -0.46662 -0.44934 -0.43992 -0.43574 Alpha occ. eigenvalues -- -0.42898 -0.41722 -0.41554 -0.39739 -0.39322 Alpha occ. eigenvalues -- -0.37381 -0.36680 -0.32071 Alpha virt. eigenvalues -- -0.12301 -0.00153 0.02996 0.04533 0.05755 Alpha virt. eigenvalues -- 0.06542 0.07359 0.07864 0.08468 0.10053 Alpha virt. eigenvalues -- 0.10370 0.11020 0.11823 0.12235 0.13181 Alpha virt. eigenvalues -- 0.13603 0.14436 0.14650 0.15239 0.17458 Alpha virt. eigenvalues -- 0.17871 0.19415 0.21153 0.21787 0.23330 Alpha virt. eigenvalues -- 0.24773 0.25054 0.26245 0.27852 0.29271 Alpha virt. eigenvalues -- 0.30591 0.30985 0.32344 0.34654 0.35406 Alpha virt. eigenvalues -- 0.36087 0.37391 0.38574 0.38837 0.39153 Alpha virt. eigenvalues -- 0.39300 0.40097 0.41177 0.42076 0.42432 Alpha virt. eigenvalues -- 0.43392 0.43510 0.44346 0.44612 0.45790 Alpha virt. eigenvalues -- 0.46085 0.46372 0.46916 0.48951 0.49645 Alpha virt. eigenvalues -- 0.50417 0.51011 0.51486 0.53773 0.54606 Alpha virt. eigenvalues -- 0.55362 0.56743 0.59494 0.62411 0.63669 Alpha virt. eigenvalues -- 0.65827 0.66955 0.68324 0.70315 0.71558 Alpha virt. eigenvalues -- 0.72729 0.74447 0.76501 0.77233 0.79402 Alpha virt. eigenvalues -- 0.80616 0.82044 0.83014 0.86381 0.86857 Alpha virt. eigenvalues -- 0.89087 0.89959 0.90460 0.91774 0.92556 Alpha virt. eigenvalues -- 0.93090 0.93952 0.95385 0.96692 0.97280 Alpha virt. eigenvalues -- 0.97713 1.00104 1.00905 1.01823 1.02304 Alpha virt. eigenvalues -- 1.05329 1.05786 1.06430 1.08581 1.09187 Alpha virt. eigenvalues -- 1.10181 1.13213 1.14741 1.15151 1.17162 Alpha virt. eigenvalues -- 1.17696 1.18908 1.19685 1.20426 1.21958 Alpha virt. eigenvalues -- 1.24302 1.24590 1.26281 1.27654 1.28460 Alpha virt. eigenvalues -- 1.28600 1.31456 1.32796 1.34443 1.34784 Alpha virt. eigenvalues -- 1.35780 1.37523 1.38916 1.39326 1.40597 Alpha virt. eigenvalues -- 1.41822 1.44475 1.46057 1.46249 1.46766 Alpha virt. eigenvalues -- 1.48140 1.48823 1.50097 1.51007 1.51341 Alpha virt. eigenvalues -- 1.52074 1.53118 1.54503 1.55858 1.57894 Alpha virt. eigenvalues -- 1.58130 1.59257 1.60837 1.63418 1.64037 Alpha virt. eigenvalues -- 1.65313 1.66699 1.69353 1.73640 1.76795 Alpha virt. eigenvalues -- 1.77878 1.83999 1.86098 1.87894 1.89478 Alpha virt. eigenvalues -- 1.90097 1.93664 1.93962 1.97020 1.99919 Alpha virt. eigenvalues -- 2.01247 2.03497 2.05597 2.05846 2.08670 Alpha virt. eigenvalues -- 2.11673 2.14390 2.16864 2.19060 2.23023 Alpha virt. eigenvalues -- 2.23897 2.25211 2.28648 2.35422 2.38621 Alpha virt. eigenvalues -- 2.42891 2.44168 2.45143 2.46419 2.49274 Alpha virt. eigenvalues -- 2.49646 2.50724 2.52901 2.55578 2.56842 Alpha virt. eigenvalues -- 2.57579 2.60869 2.64795 2.65827 2.68496 Alpha virt. eigenvalues -- 2.69192 2.70943 2.72096 2.73907 2.75487 Alpha virt. eigenvalues -- 2.76288 2.76974 2.77848 2.80210 2.80280 Alpha virt. eigenvalues -- 2.82497 2.83805 2.84696 2.85961 2.86904 Alpha virt. eigenvalues -- 2.89188 2.89879 2.91214 2.93462 2.94306 Alpha virt. eigenvalues -- 2.96434 2.97696 2.99510 2.99880 3.00850 Alpha virt. eigenvalues -- 3.01507 3.02771 3.04118 3.05315 3.06257 Alpha virt. eigenvalues -- 3.07901 3.08737 3.10328 3.12716 3.14224 Alpha virt. eigenvalues -- 3.15368 3.16552 3.18636 3.20022 3.21437 Alpha virt. eigenvalues -- 3.22069 3.23088 3.24731 3.25488 3.27903 Alpha virt. eigenvalues -- 3.28155 3.30756 3.30888 3.31658 3.33263 Alpha virt. eigenvalues -- 3.33980 3.34911 3.35000 3.37059 3.38630 Alpha virt. eigenvalues -- 3.39239 3.39735 3.40414 3.42465 3.43565 Alpha virt. eigenvalues -- 3.44932 3.45339 3.47483 3.48259 3.49955 Alpha virt. eigenvalues -- 3.50224 3.51017 3.53024 3.54731 3.56036 Alpha virt. eigenvalues -- 3.58013 3.59338 3.60922 3.61518 3.62639 Alpha virt. eigenvalues -- 3.64212 3.65345 3.67578 3.69143 3.70040 Alpha virt. eigenvalues -- 3.70890 3.72934 3.75295 3.76166 3.78424 Alpha virt. eigenvalues -- 3.79126 3.81796 3.83528 3.84505 3.85150 Alpha virt. eigenvalues -- 3.86305 3.88731 3.90152 3.91049 3.92523 Alpha virt. eigenvalues -- 3.93954 3.95766 3.96001 3.96496 3.98013 Alpha virt. eigenvalues -- 3.99261 4.01344 4.02476 4.04294 4.04810 Alpha virt. eigenvalues -- 4.05422 4.05901 4.07476 4.07786 4.10004 Alpha virt. eigenvalues -- 4.10987 4.11716 4.12604 4.12960 4.13735 Alpha virt. eigenvalues -- 4.14827 4.16000 4.16845 4.18455 4.19342 Alpha virt. eigenvalues -- 4.19780 4.21223 4.21430 4.22462 4.23872 Alpha virt. eigenvalues -- 4.25311 4.26299 4.29398 4.31696 4.32192 Alpha virt. eigenvalues -- 4.34659 4.36981 4.38392 4.40971 4.43598 Alpha virt. eigenvalues -- 4.45175 4.46806 4.48632 4.50621 4.52036 Alpha virt. eigenvalues -- 4.53296 4.56487 4.59071 4.60197 4.61796 Alpha virt. eigenvalues -- 4.63489 4.65803 4.66262 4.66826 4.67750 Alpha virt. eigenvalues -- 4.70633 4.71558 4.73615 4.74713 4.75809 Alpha virt. eigenvalues -- 4.76378 4.77383 4.79771 4.82057 4.83918 Alpha virt. eigenvalues -- 4.86194 4.92444 4.98905 5.02888 5.07047 Alpha virt. eigenvalues -- 5.07855 5.08157 5.09117 5.10994 5.11878 Alpha virt. eigenvalues -- 5.15906 5.17756 5.18561 5.20861 5.22948 Alpha virt. eigenvalues -- 5.24948 5.25982 5.26916 5.28563 5.33429 Alpha virt. eigenvalues -- 5.33660 5.33748 5.35244 5.36426 5.38899 Alpha virt. eigenvalues -- 5.39366 5.39800 5.41991 5.42884 5.45999 Alpha virt. eigenvalues -- 5.46724 5.49420 5.51664 5.53997 5.56152 Alpha virt. eigenvalues -- 5.58743 5.60927 5.61321 5.63505 5.63811 Alpha virt. eigenvalues -- 5.66413 5.67680 5.71291 5.72769 5.75797 Alpha virt. eigenvalues -- 5.77675 5.89797 6.01750 6.08416 6.39665 Alpha virt. eigenvalues -- 6.44893 6.49824 6.57164 6.62050 6.65568 Alpha virt. eigenvalues -- 6.70467 6.72460 6.73437 6.77987 6.92198 Alpha virt. eigenvalues -- 6.99193 7.07359 7.34378 7.37920 7.39229 Alpha virt. eigenvalues -- 7.50011 7.72664 22.71519 22.78930 23.55604 Alpha virt. eigenvalues -- 23.60626 23.75360 23.78226 43.88631 44.33062 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223216 0.286429 0.257959 -0.030032 -0.018610 -0.048004 2 C 0.286429 4.760054 -0.022079 0.001922 -0.002905 0.012313 3 C 0.257959 -0.022079 4.827636 0.409088 0.391293 0.426294 4 H -0.030032 0.001922 0.409088 0.519412 -0.010522 -0.019642 5 H -0.018610 -0.002905 0.391293 -0.010522 0.503402 -0.012365 6 H -0.048004 0.012313 0.426294 -0.019642 -0.012365 0.527055 7 C 0.300151 -0.036458 -0.036383 -0.003081 -0.004165 0.003721 8 H -0.034009 -0.010139 0.005156 0.000147 -0.000290 -0.000169 9 H -0.029592 0.007721 -0.009098 0.000454 -0.000170 0.000257 10 H -0.028128 -0.005838 -0.002624 -0.001260 0.000566 -0.000182 11 C -0.036481 0.322385 -0.004143 -0.000616 0.001042 -0.003497 12 H -0.003630 -0.029566 -0.004742 0.000052 0.000077 0.000270 13 H 0.010375 -0.030495 0.000124 0.000041 -0.000022 -0.000008 14 H -0.004583 -0.036755 0.000429 0.000024 -0.000061 0.000193 15 C -0.046152 0.324798 -0.005958 0.000242 -0.000555 -0.007638 16 H -0.008303 -0.031466 -0.002535 -0.000059 0.000380 0.000263 17 H 0.012775 -0.031262 0.000238 0.000012 0.000023 0.000106 18 H -0.011791 -0.021655 -0.001528 0.000231 0.000063 -0.000963 19 O 0.024207 0.019036 -0.008488 0.000986 0.001143 0.000984 20 H -0.001049 -0.004572 0.001264 -0.000087 -0.000149 -0.000074 21 H -0.008285 -0.013348 0.003371 -0.000172 0.000091 -0.000109 22 O -0.075297 0.243659 0.000738 -0.000112 0.000039 0.000070 23 H 0.006434 -0.023152 -0.000560 0.000024 0.000009 -0.000027 7 8 9 10 11 12 1 C 0.300151 -0.034009 -0.029592 -0.028128 -0.036481 -0.003630 2 C -0.036458 -0.010139 0.007721 -0.005838 0.322385 -0.029566 3 C -0.036383 0.005156 -0.009098 -0.002624 -0.004143 -0.004742 4 H -0.003081 0.000147 0.000454 -0.001260 -0.000616 0.000052 5 H -0.004165 -0.000290 -0.000170 0.000566 0.001042 0.000077 6 H 0.003721 -0.000169 0.000257 -0.000182 -0.003497 0.000270 7 C 4.816076 0.423537 0.414171 0.379413 -0.003439 0.002516 8 H 0.423537 0.505264 -0.017391 -0.014527 0.000359 0.000048 9 H 0.414171 -0.017391 0.513022 -0.012720 0.000188 -0.000038 10 H 0.379413 -0.014527 -0.012720 0.536940 0.000086 0.000005 11 C -0.003439 0.000359 0.000188 0.000086 4.893024 0.405352 12 H 0.002516 0.000048 -0.000038 0.000005 0.405352 0.548629 13 H -0.000097 -0.000212 0.000011 0.000060 0.396806 -0.017139 14 H -0.002306 0.000960 0.000138 -0.001561 0.415506 -0.012548 15 C 0.002742 0.000776 -0.000389 0.000132 -0.037789 -0.007113 16 H 0.000731 0.000028 0.000009 -0.000088 0.006878 -0.000162 17 H -0.000492 -0.000046 0.000017 0.000004 -0.010677 0.000542 18 H -0.000602 -0.000120 -0.000010 -0.000043 -0.007020 -0.000662 19 O -0.005323 -0.002031 -0.004684 0.003861 0.002963 -0.000027 20 H 0.001468 -0.000140 0.000686 -0.000045 -0.000174 0.000001 21 H 0.001786 0.000440 -0.000423 -0.000043 0.000135 -0.000100 22 O -0.013975 0.017844 0.000210 0.000698 -0.033648 0.004915 23 H 0.001616 -0.001279 0.000024 -0.000065 -0.004455 0.000262 13 14 15 16 17 18 1 C 0.010375 -0.004583 -0.046152 -0.008303 0.012775 -0.011791 2 C -0.030495 -0.036755 0.324798 -0.031466 -0.031262 -0.021655 3 C 0.000124 0.000429 -0.005958 -0.002535 0.000238 -0.001528 4 H 0.000041 0.000024 0.000242 -0.000059 0.000012 0.000231 5 H -0.000022 -0.000061 -0.000555 0.000380 0.000023 0.000063 6 H -0.000008 0.000193 -0.007638 0.000263 0.000106 -0.000963 7 C -0.000097 -0.002306 0.002742 0.000731 -0.000492 -0.000602 8 H -0.000212 0.000960 0.000776 0.000028 -0.000046 -0.000120 9 H 0.000011 0.000138 -0.000389 0.000009 0.000017 -0.000010 10 H 0.000060 -0.001561 0.000132 -0.000088 0.000004 -0.000043 11 C 0.396806 0.415506 -0.037789 0.006878 -0.010677 -0.007020 12 H -0.017139 -0.012548 -0.007113 -0.000162 0.000542 -0.000662 13 H 0.555256 -0.019814 -0.011341 0.000089 0.003129 0.000414 14 H -0.019814 0.525454 0.007790 -0.000317 -0.000034 -0.000321 15 C -0.011341 0.007790 4.891121 0.411973 0.401531 0.401398 16 H 0.000089 -0.000317 0.411973 0.533852 -0.017654 -0.016442 17 H 0.003129 -0.000034 0.401531 -0.017654 0.555406 -0.018221 18 H 0.000414 -0.000321 0.401398 -0.016442 -0.018221 0.579046 19 O -0.000074 -0.000137 -0.026560 0.014132 0.000565 0.000499 20 H 0.000006 0.000004 0.002016 -0.000504 -0.000021 -0.000040 21 H -0.000010 -0.000011 0.003987 -0.001175 -0.000222 0.000135 22 O -0.002036 0.002701 -0.025274 0.000037 -0.002511 0.005820 23 H 0.003123 -0.000657 -0.005692 -0.000502 0.003200 0.000318 19 20 21 22 23 1 C 0.024207 -0.001049 -0.008285 -0.075297 0.006434 2 C 0.019036 -0.004572 -0.013348 0.243659 -0.023152 3 C -0.008488 0.001264 0.003371 0.000738 -0.000560 4 H 0.000986 -0.000087 -0.000172 -0.000112 0.000024 5 H 0.001143 -0.000149 0.000091 0.000039 0.000009 6 H 0.000984 -0.000074 -0.000109 0.000070 -0.000027 7 C -0.005323 0.001468 0.001786 -0.013975 0.001616 8 H -0.002031 -0.000140 0.000440 0.017844 -0.001279 9 H -0.004684 0.000686 -0.000423 0.000210 0.000024 10 H 0.003861 -0.000045 -0.000043 0.000698 -0.000065 11 C 0.002963 -0.000174 0.000135 -0.033648 -0.004455 12 H -0.000027 0.000001 -0.000100 0.004915 0.000262 13 H -0.000074 0.000006 -0.000010 -0.002036 0.003123 14 H -0.000137 0.000004 -0.000011 0.002701 -0.000657 15 C -0.026560 0.002016 0.003987 -0.025274 -0.005692 16 H 0.014132 -0.000504 -0.001175 0.000037 -0.000502 17 H 0.000565 -0.000021 -0.000222 -0.002511 0.003200 18 H 0.000499 -0.000040 0.000135 0.005820 0.000318 19 O 7.701757 0.311620 0.300826 -0.020200 0.000645 20 H 0.311620 0.457685 -0.009863 0.000412 0.000020 21 H 0.300826 -0.009863 0.450441 0.027988 -0.001233 22 O -0.020200 0.000412 0.027988 7.934591 0.328720 23 H 0.000645 0.000020 -0.001233 0.328720 0.480589 Mulliken charges: 1 1 C 0.262399 2 C 0.321375 3 C -0.225454 4 H 0.132950 5 H 0.151689 6 H 0.121153 7 C -0.241608 8 H 0.125792 9 H 0.137607 10 H 0.145359 11 C -0.302785 12 H 0.113055 13 H 0.111814 14 H 0.125906 15 C -0.274046 16 H 0.110833 17 H 0.103590 18 H 0.091494 19 O -0.315701 20 H 0.241536 21 H 0.245791 22 O -0.395389 23 H 0.212639 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.262399 2 C 0.321375 3 C 0.180338 7 C 0.167150 11 C 0.047990 15 C 0.031871 19 O 0.171626 22 O -0.182751 APT charges: 1 1 C 0.288746 2 C 0.128380 3 C -1.029494 4 H 0.486338 5 H 0.402548 6 H 0.312123 7 C -1.064421 8 H 0.348317 9 H 0.487556 10 H 0.384450 11 C -1.049840 12 H 0.313093 13 H 0.451217 14 H 0.347077 15 C -1.015834 16 H 0.295986 17 H 0.458443 18 H 0.308087 19 O -0.819741 20 H 0.670790 21 H 0.385241 22 O -0.741056 23 H 0.651995 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.288746 2 C 0.128380 3 C 0.171514 7 C 0.155901 11 C 0.061548 15 C 0.046682 19 O 0.236290 22 O -0.089061 Electronic spatial extent (au): = 1023.5196 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8087 Y= 1.3840 Z= -0.7226 Tot= 2.3893 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1892 YY= -36.8355 ZZ= -44.7371 XY= -4.8772 XZ= 2.3614 YZ= 2.1039 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3981 YY= 1.7517 ZZ= -6.1498 XY= -4.8772 XZ= 2.3614 YZ= 2.1039 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3451 YYY= 6.7409 ZZZ= 12.6974 XYY= 4.1164 XXY= 6.4751 XXZ= -7.2577 XZZ= 1.7742 YZZ= 5.3799 YYZ= -5.1612 XYZ= 0.4013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -344.2278 YYYY= -408.0681 ZZZZ= -332.5502 XXXY= 20.3138 XXXZ= 22.5916 YYYX= 24.3092 YYYZ= 22.1614 ZZZX= -0.0475 ZZZY= 11.2865 XXYY= -139.8005 XXZZ= -124.8228 YYZZ= -116.2037 XXYZ= 8.5520 YYXZ= -5.1994 ZZXY= 9.5043 N-N= 4.474659109339D+02 E-N=-1.787972963919D+03 KE= 3.860418728115D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.886 -0.029 116.540 -0.258 1.719 111.135 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15722 LenP2D= 32543. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001766623 -0.000759810 -0.000109479 2 6 -0.000056164 -0.000071519 0.000015684 3 6 -0.000839549 -0.000215570 0.000176589 4 1 -0.000601227 -0.000356341 -0.000296992 5 1 -0.000428122 0.000081688 0.000905822 6 1 -0.000328803 -0.000081172 -0.000436493 7 6 -0.000177637 0.000022451 -0.000066820 8 1 -0.000704711 0.000037549 -0.000133480 9 1 0.000164969 0.000602247 -0.000231392 10 1 0.000234317 -0.001000788 0.000014330 11 6 -0.000375308 0.000016305 -0.000089434 12 1 -0.000455205 0.000207559 -0.000132046 13 1 -0.000032404 0.000245786 -0.000005152 14 1 -0.000449105 0.000046899 -0.000100250 15 6 0.000053291 -0.000184232 -0.000016596 16 1 0.000116317 -0.000415336 0.000141165 17 1 0.000183218 -0.000123545 0.000013548 18 1 0.000033947 -0.000081266 -0.000044280 19 8 0.002083983 0.000987595 0.000008123 20 1 0.002044583 0.001180836 0.000055540 21 1 0.001575171 0.000473191 0.000350729 22 8 -0.000193226 -0.000338888 -0.000004254 23 1 -0.000081713 -0.000273640 -0.000014860 ------------------------------------------------------------------- Cartesian Forces: Max 0.002083983 RMS 0.000582329 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt115 Step number 1 out of a maximum of 40 Point Number: 45 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09995 NET REACTION COORDINATE UP TO THIS POINT = 4.49311 # OF POINTS ALONG THE PATH = 115 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288779 0.637189 -0.022426 2 6 0 0.448689 -0.667433 -0.159664 3 6 0 -0.299925 1.313457 1.297225 4 1 0 -0.131610 2.382455 1.183337 5 1 0 -1.285427 1.182762 1.743474 6 1 0 0.423760 0.890750 1.987740 7 6 0 -0.479364 1.487844 -1.213723 8 1 0 -0.558790 0.922983 -2.134008 9 1 0 -1.325175 2.157860 -1.074880 10 1 0 0.405331 2.134760 -1.267532 11 6 0 1.947576 -0.286281 -0.289162 12 1 0 2.316582 0.228380 0.595339 13 1 0 2.502806 -1.218714 -0.390629 14 1 0 2.126971 0.326150 -1.168886 15 6 0 0.253794 -1.622062 1.020300 16 1 0 -0.799344 -1.826108 1.186991 17 1 0 0.763285 -2.556452 0.790888 18 1 0 0.686511 -1.229026 1.936799 19 8 0 -2.173170 -0.293778 -0.051686 20 1 0 -2.917442 0.283004 -0.273395 21 1 0 -2.088713 -0.924854 -0.783765 22 8 0 -0.016591 -1.261084 -1.370190 23 1 0 0.489026 -2.061806 -1.542147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504903 0.000000 3 C 1.482883 2.570384 0.000000 4 H 2.127092 3.382635 1.088145 0.000000 5 H 2.099848 3.170538 1.089694 1.756220 0.000000 6 H 2.147736 2.653281 1.085915 1.783447 1.751073 7 C 1.476185 2.572458 2.523384 2.582084 3.080231 8 H 2.147874 2.728090 3.463068 3.649290 3.953524 9 H 2.119956 3.459262 2.718646 2.564095 2.982534 10 H 2.067558 3.013559 2.783865 2.521194 3.582055 11 C 2.434179 1.552002 3.182302 3.689637 4.091699 12 H 2.708628 2.204889 2.918244 3.313523 3.899171 13 H 3.372372 2.139311 4.137153 4.731378 4.967111 14 H 2.692018 2.195989 3.598097 3.855196 4.567284 15 C 2.546739 1.530234 3.000093 4.026323 3.280125 16 H 2.791272 2.171081 3.180949 4.261207 3.098266 17 H 3.459431 2.137969 4.045119 5.034646 4.368794 18 H 2.876198 2.183369 2.801130 3.778866 3.121320 19 O 2.102020 2.650551 2.812794 3.585453 2.488143 20 H 2.664264 3.499586 3.221812 3.780294 2.746051 21 H 2.501875 2.625677 3.541231 4.317179 3.387366 22 O 2.343928 1.426283 3.718016 4.450743 4.156589 23 H 3.193604 1.963966 4.480723 5.250230 4.946838 6 7 8 9 10 6 H 0.000000 7 C 3.379573 0.000000 8 H 4.237363 1.082729 0.000000 9 H 3.747529 1.087931 1.798338 0.000000 10 H 3.484924 1.097307 1.774462 1.741350 0.000000 11 C 2.981895 3.145214 3.338810 4.159576 3.032683 12 H 2.441371 3.560375 4.024870 4.446900 3.279856 13 H 3.798540 4.110508 4.123058 5.150037 4.051437 14 H 3.630976 2.853862 2.915645 3.909131 2.498969 15 C 2.697972 3.898704 4.133668 4.601166 4.401233 16 H 3.085206 4.104643 4.317917 4.611351 4.812941 17 H 3.664824 4.681770 4.733853 5.483383 5.135435 18 H 2.136606 4.320467 4.770051 4.958638 4.654230 19 O 3.508049 2.719096 2.902205 2.788647 3.744963 20 H 4.079916 2.877512 3.071594 2.587040 3.931683 21 H 4.158146 2.931890 2.752875 3.189179 3.976874 22 O 4.012480 2.791997 2.376458 3.672708 3.423495 23 H 4.602385 3.694003 3.218258 4.616843 4.206374 11 12 13 14 15 11 C 0.000000 12 H 1.087833 0.000000 13 H 1.089957 1.760934 0.000000 14 H 1.086816 1.777076 1.770181 0.000000 15 C 2.523470 2.803538 2.685417 3.478054 0.000000 16 H 3.477882 3.778884 3.709717 4.329629 1.085596 17 H 2.778980 3.194724 2.492280 3.742959 1.088713 18 H 2.726528 2.565283 2.952279 3.760156 1.087056 19 O 4.127590 4.566089 4.778612 4.485940 2.967094 20 H 4.898238 5.305911 5.625654 5.123462 3.919140 21 H 4.116314 4.757994 4.617679 4.414218 3.037777 22 O 2.444753 3.394923 2.703460 2.674826 2.432665 23 H 2.617218 3.626811 2.468220 2.919678 2.610526 16 17 18 19 20 16 H 0.000000 17 H 1.769776 0.000000 18 H 1.768187 1.755297 0.000000 19 O 2.402031 3.801630 3.606458 0.000000 20 H 3.326773 4.768957 4.489952 0.967354 0.000000 21 H 2.521629 3.643561 3.898187 0.970221 1.551190 22 O 2.733337 2.637507 3.381059 2.706468 3.464405 23 H 3.027152 2.400614 3.582679 3.526284 4.325724 21 22 23 21 H 0.000000 22 O 2.179595 0.000000 23 H 2.917626 0.962482 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1594885 1.7257442 1.6063190 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 448.2002314666 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 448.1638852611 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15725 LenP2D= 32561. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.62D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000982 -0.000401 -0.000227 Rot= 1.000000 0.000023 0.000031 -0.000034 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6660300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1480. Iteration 1 A*A^-1 deviation from orthogonality is 2.24D-15 for 1466 687. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1480. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1474 1464. Error on total polarization charges = 0.00905 SCF Done: E(RB3LYP) = -388.122998717 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22302865D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20062 -19.16476 -10.32247 -10.28356 -10.20789 Alpha occ. eigenvalues -- -10.20679 -10.19677 -10.18522 -1.08393 -1.06586 Alpha occ. eigenvalues -- -0.88312 -0.79801 -0.75117 -0.72184 -0.67813 Alpha occ. eigenvalues -- -0.59658 -0.57969 -0.53395 -0.52194 -0.51102 Alpha occ. eigenvalues -- -0.47472 -0.46780 -0.44852 -0.44003 -0.43555 Alpha occ. eigenvalues -- -0.42882 -0.41616 -0.41495 -0.39817 -0.39255 Alpha occ. eigenvalues -- -0.37560 -0.36722 -0.32046 Alpha virt. eigenvalues -- -0.11906 -0.00179 0.02980 0.04541 0.05775 Alpha virt. eigenvalues -- 0.06548 0.07371 0.07809 0.08487 0.10038 Alpha virt. eigenvalues -- 0.10361 0.11046 0.11843 0.12219 0.13224 Alpha virt. eigenvalues -- 0.13594 0.14445 0.14653 0.15260 0.17460 Alpha virt. eigenvalues -- 0.17866 0.19439 0.21189 0.21767 0.23398 Alpha virt. eigenvalues -- 0.24765 0.25108 0.26252 0.27833 0.29259 Alpha virt. eigenvalues -- 0.30609 0.30825 0.32322 0.34759 0.35449 Alpha virt. eigenvalues -- 0.36149 0.37334 0.38569 0.38811 0.39127 Alpha virt. eigenvalues -- 0.39313 0.40088 0.41188 0.42052 0.42464 Alpha virt. eigenvalues -- 0.43324 0.43501 0.44291 0.44615 0.45742 Alpha virt. eigenvalues -- 0.46112 0.46340 0.46910 0.48942 0.49609 Alpha virt. eigenvalues -- 0.50573 0.51043 0.51409 0.53832 0.54531 Alpha virt. eigenvalues -- 0.55425 0.56769 0.59545 0.62541 0.63965 Alpha virt. eigenvalues -- 0.65962 0.66981 0.68330 0.70350 0.71574 Alpha virt. eigenvalues -- 0.72815 0.74553 0.76578 0.77461 0.79385 Alpha virt. eigenvalues -- 0.80721 0.82145 0.83004 0.86548 0.86955 Alpha virt. eigenvalues -- 0.89169 0.90124 0.90562 0.91923 0.92751 Alpha virt. eigenvalues -- 0.93208 0.93922 0.95566 0.96797 0.97328 Alpha virt. eigenvalues -- 0.97806 1.00071 1.00977 1.01987 1.02303 Alpha virt. eigenvalues -- 1.05312 1.06001 1.06399 1.08520 1.09466 Alpha virt. eigenvalues -- 1.10170 1.13171 1.14935 1.15123 1.17316 Alpha virt. eigenvalues -- 1.17606 1.19060 1.19738 1.20525 1.21981 Alpha virt. eigenvalues -- 1.24267 1.24913 1.26309 1.27663 1.28357 Alpha virt. eigenvalues -- 1.28680 1.31382 1.32841 1.34498 1.34830 Alpha virt. eigenvalues -- 1.35883 1.37597 1.38942 1.39385 1.40848 Alpha virt. eigenvalues -- 1.41837 1.44684 1.45979 1.46318 1.46868 Alpha virt. eigenvalues -- 1.48166 1.48994 1.50085 1.50975 1.51441 Alpha virt. eigenvalues -- 1.52128 1.53072 1.54659 1.55849 1.57878 Alpha virt. eigenvalues -- 1.58370 1.59130 1.60990 1.63400 1.63794 Alpha virt. eigenvalues -- 1.65452 1.66575 1.69393 1.73409 1.76975 Alpha virt. eigenvalues -- 1.77920 1.84111 1.86194 1.87777 1.89783 Alpha virt. eigenvalues -- 1.90354 1.93511 1.93793 1.96773 2.00176 Alpha virt. eigenvalues -- 2.01275 2.03596 2.05504 2.05821 2.08635 Alpha virt. eigenvalues -- 2.11837 2.14730 2.17262 2.19124 2.22955 Alpha virt. eigenvalues -- 2.23885 2.25044 2.28714 2.35932 2.39140 Alpha virt. eigenvalues -- 2.43001 2.44276 2.45477 2.46670 2.49497 Alpha virt. eigenvalues -- 2.49799 2.50905 2.52948 2.55350 2.56995 Alpha virt. eigenvalues -- 2.57432 2.60867 2.64735 2.66403 2.68655 Alpha virt. eigenvalues -- 2.69255 2.71259 2.72385 2.74004 2.75837 Alpha virt. eigenvalues -- 2.76484 2.77134 2.78161 2.80323 2.80432 Alpha virt. eigenvalues -- 2.82524 2.83779 2.84988 2.86195 2.87119 Alpha virt. eigenvalues -- 2.89558 2.89926 2.91425 2.93736 2.94376 Alpha virt. eigenvalues -- 2.96451 2.97476 2.99301 2.99852 3.00926 Alpha virt. eigenvalues -- 3.01602 3.03045 3.04007 3.05177 3.06356 Alpha virt. eigenvalues -- 3.08012 3.08764 3.10555 3.12879 3.14327 Alpha virt. eigenvalues -- 3.15202 3.16692 3.18748 3.20362 3.21441 Alpha virt. eigenvalues -- 3.22370 3.23128 3.24880 3.25666 3.27958 Alpha virt. eigenvalues -- 3.28397 3.30856 3.30908 3.31588 3.33032 Alpha virt. eigenvalues -- 3.33953 3.34923 3.35028 3.37255 3.38715 Alpha virt. eigenvalues -- 3.39260 3.39757 3.40758 3.42553 3.43592 Alpha virt. eigenvalues -- 3.45010 3.45456 3.47625 3.48631 3.49858 Alpha virt. eigenvalues -- 3.50052 3.51094 3.53393 3.54688 3.56078 Alpha virt. eigenvalues -- 3.58143 3.59547 3.61053 3.61463 3.63078 Alpha virt. eigenvalues -- 3.64536 3.65318 3.67674 3.69144 3.69896 Alpha virt. eigenvalues -- 3.70810 3.72961 3.75548 3.76813 3.78782 Alpha virt. eigenvalues -- 3.79425 3.81986 3.83557 3.84839 3.85356 Alpha virt. eigenvalues -- 3.86434 3.89000 3.90334 3.91387 3.92573 Alpha virt. eigenvalues -- 3.93829 3.96002 3.96185 3.96425 3.98254 Alpha virt. eigenvalues -- 3.99337 4.01457 4.02484 4.04326 4.05053 Alpha virt. eigenvalues -- 4.05479 4.05998 4.07439 4.07819 4.10094 Alpha virt. eigenvalues -- 4.11084 4.11766 4.12847 4.13057 4.14223 Alpha virt. eigenvalues -- 4.15025 4.16209 4.17253 4.18626 4.19650 Alpha virt. eigenvalues -- 4.20258 4.21545 4.21629 4.22614 4.23986 Alpha virt. eigenvalues -- 4.25398 4.26808 4.29527 4.31812 4.32198 Alpha virt. eigenvalues -- 4.34993 4.36925 4.38811 4.40999 4.43922 Alpha virt. eigenvalues -- 4.45203 4.47080 4.49194 4.50366 4.52176 Alpha virt. eigenvalues -- 4.53449 4.56988 4.59199 4.60366 4.61891 Alpha virt. eigenvalues -- 4.63840 4.65878 4.66599 4.67037 4.67784 Alpha virt. eigenvalues -- 4.70823 4.71718 4.73612 4.74922 4.75815 Alpha virt. eigenvalues -- 4.76525 4.77378 4.79850 4.82245 4.84218 Alpha virt. eigenvalues -- 4.86243 4.92864 4.99057 5.02684 5.06885 Alpha virt. eigenvalues -- 5.07870 5.08314 5.09302 5.11027 5.12032 Alpha virt. eigenvalues -- 5.15821 5.17642 5.18573 5.20872 5.22899 Alpha virt. eigenvalues -- 5.24910 5.25977 5.26894 5.28514 5.33324 Alpha virt. eigenvalues -- 5.33648 5.33935 5.35335 5.36545 5.38865 Alpha virt. eigenvalues -- 5.39485 5.39992 5.42001 5.43294 5.45991 Alpha virt. eigenvalues -- 5.46659 5.49419 5.51668 5.53967 5.56261 Alpha virt. eigenvalues -- 5.58807 5.60942 5.61175 5.63546 5.64009 Alpha virt. eigenvalues -- 5.66307 5.68039 5.71456 5.72934 5.75927 Alpha virt. eigenvalues -- 5.77481 5.89724 6.01564 6.07965 6.39323 Alpha virt. eigenvalues -- 6.44936 6.49905 6.57142 6.62337 6.66881 Alpha virt. eigenvalues -- 6.70854 6.72547 6.73408 6.78025 6.92278 Alpha virt. eigenvalues -- 7.00418 7.07342 7.33802 7.37930 7.39281 Alpha virt. eigenvalues -- 7.50117 7.72688 22.70737 22.78536 23.55703 Alpha virt. eigenvalues -- 23.60753 23.75134 23.78054 43.89651 44.33120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.221719 0.287148 0.254375 -0.030598 -0.018299 -0.048611 2 C 0.287148 4.764014 -0.021809 0.001826 -0.002808 0.012325 3 C 0.254375 -0.021809 4.830341 0.409865 0.391659 0.426695 4 H -0.030598 0.001826 0.409865 0.520664 -0.010682 -0.019907 5 H -0.018299 -0.002808 0.391659 -0.010682 0.504925 -0.012515 6 H -0.048611 0.012325 0.426695 -0.019907 -0.012515 0.528384 7 C 0.302856 -0.036665 -0.036872 -0.003395 -0.003696 0.003664 8 H -0.033531 -0.010507 0.005344 0.000156 -0.000298 -0.000170 9 H -0.029795 0.007885 -0.009424 0.000466 -0.000092 0.000248 10 H -0.029307 -0.006041 -0.002471 -0.001280 0.000525 -0.000170 11 C -0.038795 0.324314 -0.003592 -0.000561 0.000965 -0.003508 12 H -0.003527 -0.030145 -0.004413 0.000037 0.000078 0.000234 13 H 0.010337 -0.030285 0.000085 0.000040 -0.000020 -0.000010 14 H -0.004944 -0.036542 0.000315 0.000022 -0.000059 0.000203 15 C -0.045503 0.325548 -0.006331 0.000242 -0.000444 -0.007688 16 H -0.008918 -0.030671 -0.002382 -0.000060 0.000338 0.000280 17 H 0.012598 -0.031346 0.000240 0.000012 0.000020 0.000106 18 H -0.011293 -0.022846 -0.001701 0.000236 0.000055 -0.000923 19 O 0.028041 0.018947 -0.007343 0.001058 0.000530 0.001019 20 H -0.001075 -0.004465 0.001213 -0.000086 -0.000065 -0.000079 21 H -0.008492 -0.013833 0.003351 -0.000182 0.000157 -0.000115 22 O -0.073798 0.240988 0.000781 -0.000114 0.000037 0.000074 23 H 0.006271 -0.023059 -0.000566 0.000024 0.000010 -0.000029 7 8 9 10 11 12 1 C 0.302856 -0.033531 -0.029795 -0.029307 -0.038795 -0.003527 2 C -0.036665 -0.010507 0.007885 -0.006041 0.324314 -0.030145 3 C -0.036872 0.005344 -0.009424 -0.002471 -0.003592 -0.004413 4 H -0.003395 0.000156 0.000466 -0.001280 -0.000561 0.000037 5 H -0.003696 -0.000298 -0.000092 0.000525 0.000965 0.000078 6 H 0.003664 -0.000170 0.000248 -0.000170 -0.003508 0.000234 7 C 4.816343 0.422811 0.414987 0.380732 -0.003506 0.002375 8 H 0.422811 0.505913 -0.017437 -0.014500 0.000396 0.000053 9 H 0.414987 -0.017437 0.514568 -0.013252 0.000153 -0.000038 10 H 0.380732 -0.014500 -0.013252 0.539294 0.000243 -0.000002 11 C -0.003506 0.000396 0.000153 0.000243 4.892897 0.405528 12 H 0.002375 0.000053 -0.000038 -0.000002 0.405528 0.550291 13 H -0.000057 -0.000215 0.000012 0.000054 0.397057 -0.017260 14 H -0.002078 0.000955 0.000140 -0.001637 0.415425 -0.012722 15 C 0.002620 0.000757 -0.000395 0.000132 -0.038671 -0.007269 16 H 0.000724 0.000025 0.000006 -0.000083 0.006971 -0.000161 17 H -0.000480 -0.000046 0.000018 0.000003 -0.010773 0.000546 18 H -0.000572 -0.000120 -0.000010 -0.000043 -0.007016 -0.000645 19 O -0.007434 -0.002067 -0.005049 0.003997 0.003088 -0.000027 20 H 0.001351 -0.000156 0.000805 -0.000046 -0.000182 0.000002 21 H 0.001810 0.000461 -0.000430 -0.000034 0.000155 -0.000107 22 O -0.014427 0.017830 0.000224 0.000682 -0.033532 0.004948 23 H 0.001640 -0.001274 0.000024 -0.000071 -0.004344 0.000251 13 14 15 16 17 18 1 C 0.010337 -0.004944 -0.045503 -0.008918 0.012598 -0.011293 2 C -0.030285 -0.036542 0.325548 -0.030671 -0.031346 -0.022846 3 C 0.000085 0.000315 -0.006331 -0.002382 0.000240 -0.001701 4 H 0.000040 0.000022 0.000242 -0.000060 0.000012 0.000236 5 H -0.000020 -0.000059 -0.000444 0.000338 0.000020 0.000055 6 H -0.000010 0.000203 -0.007688 0.000280 0.000106 -0.000923 7 C -0.000057 -0.002078 0.002620 0.000724 -0.000480 -0.000572 8 H -0.000215 0.000955 0.000757 0.000025 -0.000046 -0.000120 9 H 0.000012 0.000140 -0.000395 0.000006 0.000018 -0.000010 10 H 0.000054 -0.001637 0.000132 -0.000083 0.000003 -0.000043 11 C 0.397057 0.415425 -0.038671 0.006971 -0.010773 -0.007016 12 H -0.017260 -0.012722 -0.007269 -0.000161 0.000546 -0.000645 13 H 0.555962 -0.019984 -0.011306 0.000087 0.003129 0.000403 14 H -0.019984 0.527153 0.007873 -0.000320 -0.000041 -0.000323 15 C -0.011306 0.007873 4.890175 0.411850 0.402012 0.402218 16 H 0.000087 -0.000320 0.411850 0.534499 -0.017644 -0.016524 17 H 0.003129 -0.000041 0.402012 -0.017644 0.555326 -0.018226 18 H 0.000403 -0.000323 0.402218 -0.016524 -0.018226 0.579163 19 O -0.000079 -0.000142 -0.026120 0.013595 0.000553 0.000502 20 H 0.000006 0.000004 0.001952 -0.000456 -0.000019 -0.000041 21 H -0.000011 -0.000012 0.004017 -0.001123 -0.000222 0.000143 22 O -0.002067 0.002686 -0.025591 0.000094 -0.002485 0.005837 23 H 0.003127 -0.000663 -0.005715 -0.000489 0.003240 0.000315 19 20 21 22 23 1 C 0.028041 -0.001075 -0.008492 -0.073798 0.006271 2 C 0.018947 -0.004465 -0.013833 0.240988 -0.023059 3 C -0.007343 0.001213 0.003351 0.000781 -0.000566 4 H 0.001058 -0.000086 -0.000182 -0.000114 0.000024 5 H 0.000530 -0.000065 0.000157 0.000037 0.000010 6 H 0.001019 -0.000079 -0.000115 0.000074 -0.000029 7 C -0.007434 0.001351 0.001810 -0.014427 0.001640 8 H -0.002067 -0.000156 0.000461 0.017830 -0.001274 9 H -0.005049 0.000805 -0.000430 0.000224 0.000024 10 H 0.003997 -0.000046 -0.000034 0.000682 -0.000071 11 C 0.003088 -0.000182 0.000155 -0.033532 -0.004344 12 H -0.000027 0.000002 -0.000107 0.004948 0.000251 13 H -0.000079 0.000006 -0.000011 -0.002067 0.003127 14 H -0.000142 0.000004 -0.000012 0.002686 -0.000663 15 C -0.026120 0.001952 0.004017 -0.025591 -0.005715 16 H 0.013595 -0.000456 -0.001123 0.000094 -0.000489 17 H 0.000553 -0.000019 -0.000222 -0.002485 0.003240 18 H 0.000502 -0.000041 0.000143 0.005837 0.000315 19 O 7.681967 0.313192 0.302267 -0.020902 0.000666 20 H 0.313192 0.454423 -0.010068 0.000385 0.000023 21 H 0.302267 -0.010068 0.447634 0.029169 -0.001289 22 O -0.020902 0.000385 0.029169 7.937092 0.328868 23 H 0.000666 0.000023 -0.001289 0.328868 0.480726 Mulliken charges: 1 1 C 0.263139 2 C 0.318024 3 C -0.227359 4 H 0.132218 5 H 0.149677 6 H 0.120495 7 C -0.242731 8 H 0.125620 9 H 0.136387 10 H 0.143277 11 C -0.302712 12 H 0.111975 13 H 0.110992 14 H 0.124693 15 C -0.274361 16 H 0.110363 17 H 0.103481 18 H 0.091409 19 O -0.300260 20 H 0.243384 21 H 0.246753 22 O -0.396778 23 H 0.212313 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263139 2 C 0.318024 3 C 0.175031 7 C 0.162552 11 C 0.044949 15 C 0.030892 19 O 0.189878 22 O -0.184464 Electronic spatial extent (au): = 1019.9361 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.0227 Y= 1.2980 Z= -0.7253 Tot= 2.5104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9460 YY= -37.0297 ZZ= -44.8875 XY= -4.7966 XZ= 2.3470 YZ= 2.0920 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6751 YY= 1.5914 ZZ= -6.2665 XY= -4.7966 XZ= 2.3470 YZ= 2.0920 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.1468 YYY= 6.4214 ZZZ= 12.7037 XYY= 4.0403 XXY= 6.3262 XXZ= -7.1098 XZZ= 1.7901 YZZ= 5.2758 YYZ= -5.1099 XYZ= 0.4620 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -339.9224 YYYY= -409.2470 ZZZZ= -333.5647 XXXY= 22.0600 XXXZ= 22.3574 YYYX= 25.4644 YYYZ= 22.3255 ZZZX= 0.0473 ZZZY= 11.3215 XXYY= -139.0056 XXZZ= -124.3307 YYZZ= -116.6879 XXYZ= 8.4011 YYXZ= -5.2027 ZZXY= 9.8623 N-N= 4.481638852611D+02 E-N=-1.789340962324D+03 KE= 3.860363013138D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.545 0.449 115.969 -0.116 1.750 110.774 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15725 LenP2D= 32561. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961871 -0.000784403 -0.000088161 2 6 -0.000123953 -0.000131995 0.000002322 3 6 -0.001011529 -0.000287324 0.000116842 4 1 -0.000640016 -0.000421956 -0.000372232 5 1 -0.000535829 0.000154172 0.001077334 6 1 -0.000385614 -0.000131614 -0.000508331 7 6 -0.000290933 -0.000015102 -0.000095288 8 1 -0.000679662 0.000084880 -0.000183870 9 1 0.000131650 0.000599214 -0.000344466 10 1 0.000236472 -0.001041390 0.000105921 11 6 -0.000444372 0.000034097 -0.000101516 12 1 -0.000526350 0.000221537 -0.000149842 13 1 -0.000045277 0.000274073 -0.000017222 14 1 -0.000512491 0.000058295 -0.000108831 15 6 0.000063556 -0.000223118 -0.000016142 16 1 0.000134927 -0.000480430 0.000163100 17 1 0.000205844 -0.000150649 0.000014441 18 1 0.000039767 -0.000098609 -0.000052262 19 8 0.002437148 0.001204146 0.000014949 20 1 0.002392679 0.001325170 0.000151383 21 1 0.001845605 0.000554951 0.000415062 22 8 -0.000222088 -0.000409607 -0.000006428 23 1 -0.000107664 -0.000334335 -0.000016765 ------------------------------------------------------------------- Cartesian Forces: Max 0.002437148 RMS 0.000669554 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt116 Step number 1 out of a maximum of 40 Point Number: 46 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09996 NET REACTION COORDINATE UP TO THIS POINT = 4.59306 # OF POINTS ALONG THE PATH = 116 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.306873 0.630166 -0.022986 2 6 0 0.447234 -0.669000 -0.159735 3 6 0 -0.309827 1.310511 1.297883 4 1 0 -0.137498 2.378470 1.179668 5 1 0 -1.290731 1.184470 1.753907 6 1 0 0.420124 0.889295 1.982946 7 6 0 -0.482815 1.487293 -1.214734 8 1 0 -0.564739 0.923916 -2.135892 9 1 0 -1.324225 2.163323 -1.078447 10 1 0 0.407736 2.125431 -1.266161 11 6 0 1.943250 -0.285881 -0.290111 12 1 0 2.311566 0.230424 0.593930 13 1 0 2.502349 -1.216165 -0.390837 14 1 0 2.122094 0.326732 -1.169904 15 6 0 0.254393 -1.624210 1.020146 16 1 0 -0.798051 -1.830682 1.188540 17 1 0 0.765225 -2.557907 0.791011 18 1 0 0.686895 -1.229989 1.936300 19 8 0 -2.149704 -0.282088 -0.051435 20 1 0 -2.894577 0.295522 -0.271689 21 1 0 -2.071080 -0.919542 -0.779837 22 8 0 -0.018695 -1.265050 -1.370271 23 1 0 0.487949 -2.065039 -1.542292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508380 0.000000 3 C 1.485790 2.572208 0.000000 4 H 2.128762 3.379790 1.088213 0.000000 5 H 2.105369 3.180864 1.089043 1.756511 0.000000 6 H 2.149286 2.649547 1.086076 1.781527 1.751174 7 C 1.478474 2.574415 2.524761 2.578100 3.091481 8 H 2.148757 2.732521 3.464859 3.645709 3.965537 9 H 2.121220 3.464701 2.720889 2.560018 2.996916 10 H 2.071706 3.005758 2.784477 2.518608 3.590404 11 C 2.444085 1.549788 3.185365 3.686262 4.098606 12 H 2.719668 2.202886 2.921273 3.309849 3.902857 13 H 3.381712 2.139228 4.140555 4.728284 4.974980 14 H 2.703215 2.194786 3.601671 3.851736 4.575124 15 C 2.546635 1.530271 3.001344 4.024980 3.288540 16 H 2.786543 2.172114 3.180788 4.260677 3.107011 17 H 3.460606 2.138459 4.046890 5.033267 4.377158 18 H 2.878637 2.183004 2.802708 3.777974 3.126321 19 O 2.056464 2.627834 2.782477 3.555722 2.479494 20 H 2.621079 3.480020 3.189779 3.747879 2.732323 21 H 2.467153 2.605610 3.520237 4.295961 3.384622 22 O 2.343089 1.427503 3.719855 4.448768 4.168778 23 H 3.194396 1.965209 4.483010 5.248335 4.958623 6 7 8 9 10 6 H 0.000000 7 C 3.376100 0.000000 8 H 4.235089 1.082884 0.000000 9 H 3.746735 1.087916 1.797536 0.000000 10 H 3.476331 1.096788 1.773634 1.742515 0.000000 11 C 2.977875 3.144020 3.340737 4.158902 3.020745 12 H 2.437422 3.558025 4.025666 4.444312 3.267347 13 H 3.795190 4.110801 4.127007 5.151350 4.039784 14 H 3.626795 2.852098 2.916991 3.906219 2.486686 15 C 2.696693 3.901232 4.138175 4.608853 4.394373 16 H 3.084364 4.109021 4.323666 4.622571 4.809397 17 H 3.663742 4.684470 4.739057 5.490964 5.127710 18 H 2.136518 4.322135 4.773745 4.964662 4.646776 19 O 3.480640 2.694901 2.882971 2.777805 3.716477 20 H 4.052553 2.850658 3.049308 2.570125 3.904204 21 H 4.136539 2.916260 2.739760 3.186065 3.956374 22 O 4.009716 2.795530 2.382417 3.680123 3.418778 23 H 4.599999 3.697126 3.224030 4.623654 4.200324 11 12 13 14 15 11 C 0.000000 12 H 1.088005 0.000000 13 H 1.090030 1.760336 0.000000 14 H 1.086883 1.776593 1.769765 0.000000 15 C 2.521931 2.802372 2.685271 3.477183 0.000000 16 H 3.476715 3.777755 3.710081 4.329427 1.085645 17 H 2.778250 3.194496 2.492917 3.742650 1.088689 18 H 2.725193 2.564044 2.951547 3.759213 1.087109 19 O 4.099909 4.536749 4.757025 4.457566 2.954531 20 H 4.872673 5.278016 5.605908 5.096544 3.907713 21 H 4.093434 4.734685 4.599517 4.391818 3.023957 22 O 2.444330 3.394796 2.705059 2.675238 2.432625 23 H 2.617492 3.627419 2.470676 2.920561 2.610549 16 17 18 19 20 16 H 0.000000 17 H 1.769383 0.000000 18 H 1.767778 1.755331 0.000000 19 O 2.400551 3.792872 3.591086 0.000000 20 H 3.323919 4.760835 4.475415 0.967979 0.000000 21 H 2.515012 3.632690 3.883324 0.971132 1.553301 22 O 2.734016 2.637642 3.381198 2.691977 3.451517 23 H 3.027566 2.400855 3.582944 3.515506 4.316036 21 22 23 21 H 0.000000 22 O 2.163393 0.000000 23 H 2.905535 0.962425 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1745706 1.7266808 1.6161763 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 448.9163526742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 448.8799759647 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15728 LenP2D= 32578. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.64D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000968 -0.000403 -0.000261 Rot= 1.000000 0.000031 0.000027 -0.000027 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 724. Iteration 1 A*A^-1 deviation from orthogonality is 2.32D-15 for 1460 685. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 1476. Iteration 1 A^-1*A deviation from orthogonality is 2.73D-15 for 1475 770. Error on total polarization charges = 0.00909 SCF Done: E(RB3LYP) = -388.123593135 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22070632D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.20682 -19.16454 -10.32184 -10.28273 -10.20699 Alpha occ. eigenvalues -- -10.20593 -10.19554 -10.18480 -1.08881 -1.06611 Alpha occ. eigenvalues -- -0.88147 -0.79723 -0.75001 -0.72127 -0.67778 Alpha occ. eigenvalues -- -0.60104 -0.57953 -0.53483 -0.52111 -0.51224 Alpha occ. eigenvalues -- -0.47438 -0.46906 -0.44766 -0.44028 -0.43504 Alpha occ. eigenvalues -- -0.42861 -0.41510 -0.41428 -0.39934 -0.39180 Alpha occ. eigenvalues -- -0.37739 -0.36723 -0.32022 Alpha virt. eigenvalues -- -0.11443 -0.00208 0.02960 0.04548 0.05796 Alpha virt. eigenvalues -- 0.06554 0.07382 0.07748 0.08505 0.10026 Alpha virt. eigenvalues -- 0.10344 0.11074 0.11862 0.12203 0.13265 Alpha virt. eigenvalues -- 0.13586 0.14455 0.14654 0.15281 0.17461 Alpha virt. eigenvalues -- 0.17859 0.19465 0.21221 0.21745 0.23463 Alpha virt. eigenvalues -- 0.24754 0.25161 0.26254 0.27819 0.29244 Alpha virt. eigenvalues -- 0.30616 0.30654 0.32309 0.34845 0.35498 Alpha virt. eigenvalues -- 0.36206 0.37281 0.38552 0.38799 0.39106 Alpha virt. eigenvalues -- 0.39326 0.40086 0.41188 0.42023 0.42494 Alpha virt. eigenvalues -- 0.43241 0.43497 0.44239 0.44618 0.45692 Alpha virt. eigenvalues -- 0.46126 0.46305 0.46919 0.48931 0.49569 Alpha virt. eigenvalues -- 0.50726 0.51078 0.51333 0.53887 0.54456 Alpha virt. eigenvalues -- 0.55472 0.56795 0.59581 0.62669 0.64246 Alpha virt. eigenvalues -- 0.66091 0.67009 0.68348 0.70370 0.71582 Alpha virt. eigenvalues -- 0.72916 0.74658 0.76639 0.77741 0.79370 Alpha virt. eigenvalues -- 0.80834 0.82238 0.83009 0.86683 0.87081 Alpha virt. eigenvalues -- 0.89235 0.90289 0.90650 0.92033 0.92922 Alpha virt. eigenvalues -- 0.93351 0.93916 0.95786 0.96897 0.97342 Alpha virt. eigenvalues -- 0.97932 1.00036 1.01040 1.02101 1.02363 Alpha virt. eigenvalues -- 1.05284 1.06085 1.06511 1.08447 1.09788 Alpha virt. eigenvalues -- 1.10226 1.13097 1.14908 1.15333 1.17331 Alpha virt. eigenvalues -- 1.17629 1.19196 1.19768 1.20682 1.22004 Alpha virt. eigenvalues -- 1.24240 1.25229 1.26357 1.27677 1.28244 Alpha virt. eigenvalues -- 1.28767 1.31302 1.32875 1.34548 1.34849 Alpha virt. eigenvalues -- 1.36026 1.37666 1.38947 1.39456 1.41096 Alpha virt. eigenvalues -- 1.41876 1.44909 1.45874 1.46380 1.47024 Alpha virt. eigenvalues -- 1.48188 1.49185 1.50073 1.50918 1.51520 Alpha virt. eigenvalues -- 1.52179 1.53034 1.54820 1.55833 1.57813 Alpha virt. eigenvalues -- 1.58518 1.59125 1.61163 1.63296 1.63711 Alpha virt. eigenvalues -- 1.65536 1.66513 1.69435 1.73234 1.77113 Alpha virt. eigenvalues -- 1.78024 1.84221 1.86228 1.87653 1.90015 Alpha virt. eigenvalues -- 1.90689 1.93144 1.93859 1.96531 2.00386 Alpha virt. eigenvalues -- 2.01421 2.03673 2.05370 2.05822 2.08591 Alpha virt. eigenvalues -- 2.12029 2.15092 2.17629 2.19244 2.22799 Alpha virt. eigenvalues -- 2.23850 2.24967 2.28783 2.36493 2.39545 Alpha virt. eigenvalues -- 2.43171 2.44391 2.45744 2.46970 2.49545 Alpha virt. eigenvalues -- 2.50138 2.51140 2.53027 2.55033 2.57180 Alpha virt. eigenvalues -- 2.57361 2.60867 2.64706 2.66884 2.68745 Alpha virt. eigenvalues -- 2.69318 2.71442 2.72744 2.74178 2.76220 Alpha virt. eigenvalues -- 2.76682 2.77290 2.78513 2.80406 2.80618 Alpha virt. eigenvalues -- 2.82519 2.83798 2.85335 2.86463 2.87325 Alpha virt. eigenvalues -- 2.89797 2.90042 2.91646 2.93717 2.94890 Alpha virt. eigenvalues -- 2.96511 2.97256 2.99101 2.99777 3.01081 Alpha virt. eigenvalues -- 3.01705 3.03301 3.03915 3.05055 3.06462 Alpha virt. eigenvalues -- 3.08156 3.08789 3.10823 3.13092 3.14437 Alpha virt. eigenvalues -- 3.15008 3.16853 3.18841 3.20665 3.21420 Alpha virt. eigenvalues -- 3.22665 3.23257 3.25053 3.25880 3.27980 Alpha virt. eigenvalues -- 3.28641 3.30860 3.30964 3.31512 3.32858 Alpha virt. eigenvalues -- 3.33938 3.34884 3.35123 3.37450 3.38796 Alpha virt. eigenvalues -- 3.39125 3.39808 3.41037 3.42622 3.43619 Alpha virt. eigenvalues -- 3.45077 3.45643 3.47768 3.49051 3.49742 Alpha virt. eigenvalues -- 3.49961 3.51199 3.53773 3.54625 3.56091 Alpha virt. eigenvalues -- 3.58279 3.59761 3.61038 3.61490 3.63437 Alpha virt. eigenvalues -- 3.64993 3.65391 3.67723 3.69198 3.69753 Alpha virt. eigenvalues -- 3.70756 3.72973 3.75770 3.77321 3.79134 Alpha virt. eigenvalues -- 3.79915 3.82195 3.83648 3.85084 3.85699 Alpha virt. eigenvalues -- 3.86630 3.89288 3.90555 3.91749 3.92641 Alpha virt. eigenvalues -- 3.93711 3.95940 3.96267 3.96713 3.98493 Alpha virt. eigenvalues -- 3.99541 4.01570 4.02469 4.04267 4.05328 Alpha virt. eigenvalues -- 4.05592 4.06131 4.07367 4.07903 4.10168 Alpha virt. eigenvalues -- 4.11193 4.11733 4.13078 4.13239 4.14683 Alpha virt. eigenvalues -- 4.15209 4.16449 4.17610 4.18817 4.19919 Alpha virt. eigenvalues -- 4.20778 4.21787 4.21999 4.22824 4.24133 Alpha virt. eigenvalues -- 4.25482 4.27348 4.29673 4.31914 4.32231 Alpha virt. eigenvalues -- 4.35315 4.36916 4.39267 4.41025 4.44253 Alpha virt. eigenvalues -- 4.45254 4.47340 4.49781 4.50025 4.52331 Alpha virt. eigenvalues -- 4.53639 4.57447 4.59371 4.60524 4.61992 Alpha virt. eigenvalues -- 4.64253 4.65950 4.66957 4.67289 4.67819 Alpha virt. eigenvalues -- 4.70916 4.71923 4.73610 4.75140 4.75837 Alpha virt. eigenvalues -- 4.76697 4.77387 4.79907 4.82491 4.84490 Alpha virt. eigenvalues -- 4.86252 4.93322 4.99181 5.02470 5.06714 Alpha virt. eigenvalues -- 5.07832 5.08523 5.09508 5.11084 5.12167 Alpha virt. eigenvalues -- 5.15734 5.17524 5.18561 5.20899 5.22739 Alpha virt. eigenvalues -- 5.24874 5.25969 5.26918 5.28460 5.33007 Alpha virt. eigenvalues -- 5.33754 5.34117 5.35429 5.36637 5.38829 Alpha virt. eigenvalues -- 5.39567 5.40220 5.42013 5.43687 5.45965 Alpha virt. eigenvalues -- 5.46644 5.49401 5.51664 5.53964 5.56361 Alpha virt. eigenvalues -- 5.58893 5.60937 5.61017 5.63606 5.64223 Alpha virt. eigenvalues -- 5.66170 5.68389 5.71575 5.73141 5.76058 Alpha virt. eigenvalues -- 5.77296 5.89669 6.01395 6.07495 6.38962 Alpha virt. eigenvalues -- 6.44989 6.49977 6.57139 6.62554 6.68074 Alpha virt. eigenvalues -- 6.71357 6.72850 6.73426 6.78069 6.92333 Alpha virt. eigenvalues -- 7.01838 7.07318 7.33186 7.37959 7.39370 Alpha virt. eigenvalues -- 7.50189 7.72736 22.69947 22.78085 23.55793 Alpha virt. eigenvalues -- 23.60885 23.74869 23.77895 43.90793 44.33145 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.219824 0.287644 0.251174 -0.031204 -0.018016 -0.049210 2 C 0.287644 4.768788 -0.021696 0.001752 -0.002687 0.012252 3 C 0.251174 -0.021696 4.833230 0.410696 0.392009 0.427107 4 H -0.031204 0.001752 0.410696 0.522055 -0.010860 -0.020200 5 H -0.018016 -0.002687 0.392009 -0.010860 0.506540 -0.012683 6 H -0.049210 0.012252 0.427107 -0.020200 -0.012683 0.529887 7 C 0.305527 -0.036872 -0.037444 -0.003753 -0.003220 0.003619 8 H -0.032944 -0.010870 0.005545 0.000166 -0.000305 -0.000173 9 H -0.029962 0.008046 -0.009728 0.000478 -0.000020 0.000237 10 H -0.030595 -0.006253 -0.002346 -0.001291 0.000489 -0.000158 11 C -0.041103 0.326111 -0.003010 -0.000506 0.000889 -0.003507 12 H -0.003400 -0.030766 -0.004086 0.000021 0.000079 0.000197 13 H 0.010308 -0.030053 0.000045 0.000039 -0.000018 -0.000013 14 H -0.005317 -0.036329 0.000208 0.000019 -0.000058 0.000212 15 C -0.044814 0.326339 -0.006744 0.000244 -0.000332 -0.007729 16 H -0.009551 -0.029863 -0.002201 -0.000061 0.000297 0.000297 17 H 0.012416 -0.031436 0.000240 0.000012 0.000018 0.000105 18 H -0.010781 -0.024056 -0.001895 0.000241 0.000047 -0.000880 19 O 0.032501 0.018708 -0.006202 0.001134 -0.000034 0.001055 20 H -0.001144 -0.004330 0.001154 -0.000084 0.000014 -0.000083 21 H -0.008748 -0.014330 0.003324 -0.000192 0.000221 -0.000121 22 O -0.072154 0.238131 0.000819 -0.000116 0.000034 0.000080 23 H 0.006102 -0.022957 -0.000573 0.000024 0.000011 -0.000031 7 8 9 10 11 12 1 C 0.305527 -0.032944 -0.029962 -0.030595 -0.041103 -0.003400 2 C -0.036872 -0.010870 0.008046 -0.006253 0.326111 -0.030766 3 C -0.037444 0.005545 -0.009728 -0.002346 -0.003010 -0.004086 4 H -0.003753 0.000166 0.000478 -0.001291 -0.000506 0.000021 5 H -0.003220 -0.000305 -0.000020 0.000489 0.000889 0.000079 6 H 0.003619 -0.000173 0.000237 -0.000158 -0.003507 0.000197 7 C 4.817013 0.421976 0.415708 0.382288 -0.003526 0.002227 8 H 0.421976 0.506607 -0.017458 -0.014511 0.000426 0.000059 9 H 0.415708 -0.017458 0.516098 -0.013786 0.000116 -0.000038 10 H 0.382288 -0.014511 -0.013786 0.541825 0.000410 -0.000011 11 C -0.003526 0.000426 0.000116 0.000410 4.892875 0.405726 12 H 0.002227 0.000059 -0.000038 -0.000011 0.405726 0.551974 13 H -0.000020 -0.000217 0.000013 0.000048 0.397300 -0.017383 14 H -0.001852 0.000951 0.000142 -0.001716 0.415348 -0.012903 15 C 0.002515 0.000738 -0.000399 0.000129 -0.039527 -0.007411 16 H 0.000705 0.000021 0.000002 -0.000079 0.007069 -0.000159 17 H -0.000469 -0.000046 0.000018 0.000002 -0.010876 0.000549 18 H -0.000539 -0.000119 -0.000010 -0.000043 -0.007016 -0.000630 19 O -0.009465 -0.002110 -0.005388 0.004122 0.003213 -0.000027 20 H 0.001228 -0.000175 0.000935 -0.000046 -0.000191 0.000002 21 H 0.001831 0.000482 -0.000440 -0.000022 0.000178 -0.000115 22 O -0.014934 0.017817 0.000236 0.000667 -0.033406 0.004980 23 H 0.001660 -0.001268 0.000025 -0.000077 -0.004231 0.000239 13 14 15 16 17 18 1 C 0.010308 -0.005317 -0.044814 -0.009551 0.012416 -0.010781 2 C -0.030053 -0.036329 0.326339 -0.029863 -0.031436 -0.024056 3 C 0.000045 0.000208 -0.006744 -0.002201 0.000240 -0.001895 4 H 0.000039 0.000019 0.000244 -0.000061 0.000012 0.000241 5 H -0.000018 -0.000058 -0.000332 0.000297 0.000018 0.000047 6 H -0.000013 0.000212 -0.007729 0.000297 0.000105 -0.000880 7 C -0.000020 -0.001852 0.002515 0.000705 -0.000469 -0.000539 8 H -0.000217 0.000951 0.000738 0.000021 -0.000046 -0.000119 9 H 0.000013 0.000142 -0.000399 0.000002 0.000018 -0.000010 10 H 0.000048 -0.001716 0.000129 -0.000079 0.000002 -0.000043 11 C 0.397300 0.415348 -0.039527 0.007069 -0.010876 -0.007016 12 H -0.017383 -0.012903 -0.007411 -0.000159 0.000549 -0.000630 13 H 0.556667 -0.020158 -0.011277 0.000084 0.003129 0.000393 14 H -0.020158 0.528874 0.007950 -0.000323 -0.000047 -0.000325 15 C -0.011277 0.007950 4.889054 0.411651 0.402515 0.403076 16 H 0.000084 -0.000323 0.411651 0.535232 -0.017638 -0.016608 17 H 0.003129 -0.000047 0.402515 -0.017638 0.555263 -0.018239 18 H 0.000393 -0.000325 0.403076 -0.016608 -0.018239 0.579275 19 O -0.000085 -0.000146 -0.025635 0.013065 0.000540 0.000504 20 H 0.000007 0.000004 0.001882 -0.000410 -0.000017 -0.000042 21 H -0.000012 -0.000014 0.004056 -0.001072 -0.000223 0.000152 22 O -0.002100 0.002677 -0.025935 0.000152 -0.002458 0.005854 23 H 0.003134 -0.000668 -0.005739 -0.000475 0.003285 0.000312 19 20 21 22 23 1 C 0.032501 -0.001144 -0.008748 -0.072154 0.006102 2 C 0.018708 -0.004330 -0.014330 0.238131 -0.022957 3 C -0.006202 0.001154 0.003324 0.000819 -0.000573 4 H 0.001134 -0.000084 -0.000192 -0.000116 0.000024 5 H -0.000034 0.000014 0.000221 0.000034 0.000011 6 H 0.001055 -0.000083 -0.000121 0.000080 -0.000031 7 C -0.009465 0.001228 0.001831 -0.014934 0.001660 8 H -0.002110 -0.000175 0.000482 0.017817 -0.001268 9 H -0.005388 0.000935 -0.000440 0.000236 0.000025 10 H 0.004122 -0.000046 -0.000022 0.000667 -0.000077 11 C 0.003213 -0.000191 0.000178 -0.033406 -0.004231 12 H -0.000027 0.000002 -0.000115 0.004980 0.000239 13 H -0.000085 0.000007 -0.000012 -0.002100 0.003134 14 H -0.000146 0.000004 -0.000014 0.002677 -0.000668 15 C -0.025635 0.001882 0.004056 -0.025935 -0.005739 16 H 0.013065 -0.000410 -0.001072 0.000152 -0.000475 17 H 0.000540 -0.000017 -0.000223 -0.002458 0.003285 18 H 0.000504 -0.000042 0.000152 0.005854 0.000312 19 O 7.659305 0.315030 0.303961 -0.021626 0.000685 20 H 0.315030 0.451043 -0.010351 0.000352 0.000026 21 H 0.303961 -0.010351 0.444566 0.030453 -0.001351 22 O -0.021626 0.000352 0.030453 7.939654 0.329009 23 H 0.000685 0.000026 -0.001351 0.329009 0.480819 Mulliken charges: 1 1 C 0.263446 2 C 0.314728 3 C -0.229627 4 H 0.131388 5 H 0.147583 6 H 0.119739 7 C -0.244203 8 H 0.125408 9 H 0.135175 10 H 0.140954 11 C -0.302762 12 H 0.110875 13 H 0.110170 14 H 0.123471 15 C -0.274604 16 H 0.109864 17 H 0.103357 18 H 0.091329 19 O -0.283107 20 H 0.245196 21 H 0.247767 22 O -0.398187 23 H 0.212040 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263446 2 C 0.314728 3 C 0.169084 7 C 0.157334 11 C 0.041754 15 C 0.029945 19 O 0.209856 22 O -0.186147 Electronic spatial extent (au): = 1016.3925 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2437 Y= 1.2065 Z= -0.7278 Tot= 2.6494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.6923 YY= -37.2338 ZZ= -45.0475 XY= -4.7154 XZ= 2.3316 YZ= 2.0812 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9656 YY= 1.4240 ZZ= -6.3896 XY= -4.7154 XZ= 2.3316 YZ= 2.0812 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.9821 YYY= 6.0801 ZZZ= 12.7115 XYY= 3.9714 XXY= 6.1792 XXZ= -6.9524 XZZ= 1.8106 YZZ= 5.1577 YYZ= -5.0577 XYZ= 0.5247 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.5662 YYYY= -410.5189 ZZZZ= -334.6269 XXXY= 23.7880 XXXZ= 22.1144 YYYX= 26.6208 YYYZ= 22.5015 ZZZX= 0.1457 ZZZY= 11.3636 XXYY= -138.2438 XXZZ= -123.8577 YYZZ= -117.2041 XXYZ= 8.2556 YYXZ= -5.1987 ZZXY= 10.2173 N-N= 4.488799759647D+02 E-N=-1.790742085641D+03 KE= 3.860302732181D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 123.022 0.839 115.370 0.029 1.785 110.389 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15728 LenP2D= 32578. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002357948 -0.000951565 -0.000136892 2 6 -0.000120356 -0.000118731 0.000011345 3 6 -0.001133691 -0.000305753 0.000155925 4 1 -0.000685094 -0.000500981 -0.000428790 5 1 -0.000592640 0.000217354 0.001188782 6 1 -0.000473563 -0.000158069 -0.000595772 7 6 -0.000232490 0.000026654 -0.000103263 8 1 -0.000660950 0.000121443 -0.000239041 9 1 0.000098942 0.000593426 -0.000445337 10 1 0.000182985 -0.001097355 0.000177978 11 6 -0.000499122 0.000028063 -0.000121231 12 1 -0.000601394 0.000235901 -0.000167432 13 1 -0.000060136 0.000311473 -0.000030771 14 1 -0.000574293 0.000066773 -0.000119081 15 6 0.000072242 -0.000257327 -0.000019696 16 1 0.000151161 -0.000551876 0.000189431 17 1 0.000227118 -0.000176697 0.000014592 18 1 0.000044443 -0.000115898 -0.000062757 19 8 0.002769702 0.001359359 0.000015423 20 1 0.002708418 0.001495649 0.000247571 21 1 0.002142963 0.000647480 0.000489350 22 8 -0.000264352 -0.000472385 -0.000003719 23 1 -0.000141946 -0.000396938 -0.000016617 ------------------------------------------------------------------- Cartesian Forces: Max 0.002769702 RMS 0.000763406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt117 Step number 1 out of a maximum of 40 Point Number: 47 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 4.69303 # OF POINTS ALONG THE PATH = 117 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.325647 0.622865 -0.023649 2 6 0 0.445800 -0.670499 -0.159773 3 6 0 -0.319719 1.307605 1.298507 4 1 0 -0.143033 2.374404 1.175941 5 1 0 -1.295992 1.186499 1.764119 6 1 0 0.416305 0.887736 1.978074 7 6 0 -0.485915 1.486889 -1.215796 8 1 0 -0.569789 0.925110 -2.137967 9 1 0 -1.323591 2.168128 -1.082421 10 1 0 0.409712 2.116895 -1.264331 11 6 0 1.938920 -0.285502 -0.291087 12 1 0 2.306561 0.232354 0.592538 13 1 0 2.501828 -1.213644 -0.391136 14 1 0 2.117309 0.327321 -1.170904 15 6 0 0.254999 -1.626366 1.019983 16 1 0 -0.796753 -1.835282 1.190114 17 1 0 0.767118 -2.559395 0.791117 18 1 0 0.687281 -1.230979 1.935796 19 8 0 -2.126173 -0.270433 -0.051091 20 1 0 -2.871907 0.307889 -0.269451 21 1 0 -2.053120 -0.914140 -0.775871 22 8 0 -0.020881 -1.269065 -1.370313 23 1 0 0.486686 -2.068390 -1.542397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512101 0.000000 3 C 1.488960 2.574004 0.000000 4 H 2.130787 3.376727 1.088256 0.000000 5 H 2.110775 3.191182 1.088380 1.756812 0.000000 6 H 2.151173 2.645629 1.086201 1.779455 1.751285 7 C 1.481026 2.576354 2.526160 2.574035 3.102637 8 H 2.149721 2.736904 3.466727 3.642055 3.977685 9 H 2.122435 3.469845 2.723431 2.556651 3.011171 10 H 2.076577 2.998485 2.784809 2.515306 3.598135 11 C 2.454570 1.547537 3.188456 3.682635 4.105523 12 H 2.731428 2.200805 2.924364 3.305942 3.906582 13 H 3.391522 2.139109 4.143998 4.724945 4.982896 14 H 2.715064 2.193621 3.605282 3.848036 4.582922 15 C 2.546636 1.530330 3.002677 4.023545 3.297199 16 H 2.781662 2.173212 3.180731 4.260165 3.116068 17 H 3.461900 2.139011 4.048747 5.031783 4.385758 18 H 2.881351 2.182627 2.804389 3.776982 3.131620 19 O 2.010131 2.605170 2.752252 3.526132 2.471201 20 H 2.577415 3.460701 3.157782 3.715695 2.718615 21 H 2.431540 2.585255 3.499125 4.274638 3.381934 22 O 2.342175 1.428804 3.721712 4.446707 4.180954 23 H 3.195205 1.966576 4.485351 5.246363 4.970442 6 7 8 9 10 6 H 0.000000 7 C 3.372505 0.000000 8 H 4.232679 1.083066 0.000000 9 H 3.746101 1.087923 1.796521 0.000000 10 H 3.467573 1.096089 1.772855 1.743576 0.000000 11 C 2.973875 3.142654 3.342180 4.158183 3.009516 12 H 2.433578 3.555538 4.026035 4.441927 3.255379 13 H 3.791881 4.110906 4.130438 5.152484 4.028884 14 H 3.622643 2.850156 2.917715 3.903357 2.475317 15 C 2.695305 3.903846 4.142820 4.616301 4.387941 16 H 3.083377 4.113616 4.329826 4.633493 4.806200 17 H 3.662601 4.687238 4.744326 5.498244 5.120576 18 H 2.136392 4.323855 4.777499 4.970631 4.639625 19 O 3.452978 2.671173 2.864735 2.766651 3.688089 20 H 4.024913 2.824635 3.028541 2.553172 3.877023 21 H 4.114491 2.900794 2.727346 3.182226 3.935900 22 O 4.006822 2.799181 2.388514 3.687036 3.414875 23 H 4.597537 3.700356 3.229844 4.629986 4.195219 11 12 13 14 15 11 C 0.000000 12 H 1.088176 0.000000 13 H 1.090102 1.759731 0.000000 14 H 1.086946 1.776109 1.769312 0.000000 15 C 2.520399 2.801152 2.685114 3.476359 0.000000 16 H 3.475583 3.776608 3.710448 4.329320 1.085713 17 H 2.777567 3.194242 2.493590 3.742415 1.088663 18 H 2.723882 2.562762 2.950846 3.758306 1.087158 19 O 4.072199 4.507347 4.735364 4.429270 2.942063 20 H 4.847332 5.250262 5.586313 5.070036 3.896348 21 H 4.070207 4.711031 4.580969 4.369183 3.009946 22 O 2.443961 3.394706 2.706644 2.675830 2.432548 23 H 2.617909 3.628128 2.473214 2.921707 2.610527 16 17 18 19 20 16 H 0.000000 17 H 1.768963 0.000000 18 H 1.767365 1.755378 0.000000 19 O 2.399312 3.784150 3.575736 0.000000 20 H 3.321110 4.752749 4.460835 0.968636 0.000000 21 H 2.508397 3.621610 3.868246 0.972113 1.555708 22 O 2.734660 2.637740 3.381317 2.677662 3.439045 23 H 3.027898 2.401044 3.583199 3.504808 4.306651 21 22 23 21 H 0.000000 22 O 2.146935 0.000000 23 H 2.893177 0.962371 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.1898735 1.7274031 1.6259667 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 449.6452566742 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 449.6088793673 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15732 LenP2D= 32596. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.65D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001013 -0.000426 -0.000263 Rot= 1.000000 0.000034 0.000028 -0.000026 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6615675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 1485. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 1451 690. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 1485. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1484 1382. Error on total polarization charges = 0.00912 SCF Done: E(RB3LYP) = -388.124263621 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21732510D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.21348 -19.16435 -10.32108 -10.28187 -10.20603 Alpha occ. eigenvalues -- -10.20499 -10.19428 -10.18437 -1.09448 -1.06607 Alpha occ. eigenvalues -- -0.87972 -0.79642 -0.74877 -0.72070 -0.67753 Alpha occ. eigenvalues -- -0.60580 -0.57961 -0.53625 -0.52028 -0.51337 Alpha occ. eigenvalues -- -0.47419 -0.47033 -0.44675 -0.44056 -0.43431 Alpha occ. eigenvalues -- -0.42839 -0.41419 -0.41337 -0.40093 -0.39098 Alpha occ. eigenvalues -- -0.37896 -0.36703 -0.31999 Alpha virt. eigenvalues -- -0.10903 -0.00240 0.02936 0.04555 0.05819 Alpha virt. eigenvalues -- 0.06560 0.07395 0.07681 0.08523 0.10016 Alpha virt. eigenvalues -- 0.10319 0.11106 0.11881 0.12188 0.13305 Alpha virt. eigenvalues -- 0.13580 0.14465 0.14653 0.15302 0.17462 Alpha virt. eigenvalues -- 0.17849 0.19492 0.21250 0.21722 0.23527 Alpha virt. eigenvalues -- 0.24741 0.25212 0.26251 0.27809 0.29225 Alpha virt. eigenvalues -- 0.30433 0.30651 0.32304 0.34910 0.35555 Alpha virt. eigenvalues -- 0.36257 0.37229 0.38521 0.38800 0.39093 Alpha virt. eigenvalues -- 0.39339 0.40088 0.41179 0.41989 0.42522 Alpha virt. eigenvalues -- 0.43145 0.43497 0.44196 0.44618 0.45638 Alpha virt. eigenvalues -- 0.46123 0.46272 0.46936 0.48919 0.49528 Alpha virt. eigenvalues -- 0.50854 0.51133 0.51261 0.53937 0.54386 Alpha virt. eigenvalues -- 0.55506 0.56819 0.59600 0.62794 0.64498 Alpha virt. eigenvalues -- 0.66219 0.67037 0.68388 0.70379 0.71585 Alpha virt. eigenvalues -- 0.73032 0.74755 0.76693 0.78072 0.79358 Alpha virt. eigenvalues -- 0.80955 0.82321 0.83037 0.86796 0.87227 Alpha virt. eigenvalues -- 0.89294 0.90448 0.90722 0.92102 0.93042 Alpha virt. eigenvalues -- 0.93474 0.93992 0.96038 0.96990 0.97342 Alpha virt. eigenvalues -- 0.98067 1.00000 1.01097 1.02117 1.02522 Alpha virt. eigenvalues -- 1.05254 1.06051 1.06730 1.08370 1.09986 Alpha virt. eigenvalues -- 1.10483 1.12991 1.14817 1.15615 1.17172 Alpha virt. eigenvalues -- 1.17815 1.19306 1.19784 1.20890 1.22028 Alpha virt. eigenvalues -- 1.24234 1.25504 1.26443 1.27709 1.28134 Alpha virt. eigenvalues -- 1.28854 1.31216 1.32894 1.34585 1.34877 Alpha virt. eigenvalues -- 1.36190 1.37731 1.38941 1.39540 1.41300 Alpha virt. eigenvalues -- 1.41978 1.45136 1.45769 1.46453 1.47214 Alpha virt. eigenvalues -- 1.48217 1.49402 1.50061 1.50841 1.51565 Alpha virt. eigenvalues -- 1.52224 1.53012 1.54990 1.55809 1.57690 Alpha virt. eigenvalues -- 1.58537 1.59303 1.61349 1.63133 1.63755 Alpha virt. eigenvalues -- 1.65582 1.66505 1.69493 1.73102 1.77207 Alpha virt. eigenvalues -- 1.78199 1.84315 1.86197 1.87535 1.90187 Alpha virt. eigenvalues -- 1.90979 1.92761 1.94043 1.96300 2.00555 Alpha virt. eigenvalues -- 2.01679 2.03736 2.05225 2.05824 2.08539 Alpha virt. eigenvalues -- 2.12251 2.15454 2.17957 2.19416 2.22539 Alpha virt. eigenvalues -- 2.23829 2.24965 2.28855 2.37079 2.39871 Alpha virt. eigenvalues -- 2.43383 2.44519 2.45952 2.47301 2.49588 Alpha virt. eigenvalues -- 2.50483 2.51432 2.53148 2.54695 2.57104 Alpha virt. eigenvalues -- 2.57596 2.60890 2.64707 2.67264 2.68785 Alpha virt. eigenvalues -- 2.69381 2.71552 2.73036 2.74424 2.76611 Alpha virt. eigenvalues -- 2.76891 2.77457 2.78860 2.80440 2.80844 Alpha virt. eigenvalues -- 2.82503 2.83893 2.85704 2.86780 2.87530 Alpha virt. eigenvalues -- 2.89906 2.90201 2.91851 2.93605 2.95449 Alpha virt. eigenvalues -- 2.96676 2.97090 2.98960 2.99670 3.01299 Alpha virt. eigenvalues -- 3.01835 3.03404 3.03981 3.04970 3.06550 Alpha virt. eigenvalues -- 3.08330 3.08820 3.11117 3.13362 3.14501 Alpha virt. eigenvalues -- 3.14877 3.17014 3.18915 3.20829 3.21491 Alpha virt. eigenvalues -- 3.22936 3.23454 3.25242 3.26177 3.27991 Alpha virt. eigenvalues -- 3.28849 3.30826 3.30917 3.31518 3.32749 Alpha virt. eigenvalues -- 3.33930 3.34876 3.35221 3.37616 3.38758 Alpha virt. eigenvalues -- 3.39061 3.39846 3.41216 3.42672 3.43650 Alpha virt. eigenvalues -- 3.45131 3.45903 3.47923 3.49409 3.49636 Alpha virt. eigenvalues -- 3.50010 3.51355 3.54125 3.54560 3.56075 Alpha virt. eigenvalues -- 3.58413 3.59934 3.60919 3.61666 3.63682 Alpha virt. eigenvalues -- 3.65520 3.65612 3.67755 3.69246 3.69662 Alpha virt. eigenvalues -- 3.70726 3.72986 3.75982 3.77681 3.79406 Alpha virt. eigenvalues -- 3.80548 3.82433 3.83836 3.85249 3.86130 Alpha virt. eigenvalues -- 3.86986 3.89600 3.90779 3.92119 3.92740 Alpha virt. eigenvalues -- 3.93651 3.95835 3.96263 3.97049 3.98792 Alpha virt. eigenvalues -- 3.99831 4.01699 4.02440 4.04194 4.05427 Alpha virt. eigenvalues -- 4.05871 4.06325 4.07290 4.08015 4.10227 Alpha virt. eigenvalues -- 4.11310 4.11648 4.13277 4.13510 4.15058 Alpha virt. eigenvalues -- 4.15435 4.16731 4.17908 4.19045 4.20148 Alpha virt. eigenvalues -- 4.21339 4.21923 4.22534 4.23120 4.24328 Alpha virt. eigenvalues -- 4.25566 4.27928 4.29848 4.31987 4.32317 Alpha virt. eigenvalues -- 4.35605 4.36971 4.39744 4.41074 4.44579 Alpha virt. eigenvalues -- 4.45393 4.47568 4.49574 4.50456 4.52523 Alpha virt. eigenvalues -- 4.53850 4.57833 4.59600 4.60667 4.62123 Alpha virt. eigenvalues -- 4.64701 4.66022 4.67316 4.67579 4.67903 Alpha virt. eigenvalues -- 4.70939 4.72150 4.73604 4.75361 4.75894 Alpha virt. eigenvalues -- 4.76895 4.77406 4.79946 4.82801 4.84728 Alpha virt. eigenvalues -- 4.86252 4.93821 4.99241 5.02238 5.06535 Alpha virt. eigenvalues -- 5.07784 5.08760 5.09728 5.11173 5.12288 Alpha virt. eigenvalues -- 5.15640 5.17410 5.18526 5.20958 5.22483 Alpha virt. eigenvalues -- 5.24854 5.25966 5.26997 5.28406 5.32631 Alpha virt. eigenvalues -- 5.33857 5.34281 5.35523 5.36721 5.38800 Alpha virt. eigenvalues -- 5.39639 5.40454 5.42034 5.44070 5.45931 Alpha virt. eigenvalues -- 5.46665 5.49394 5.51645 5.53988 5.56454 Alpha virt. eigenvalues -- 5.59020 5.60777 5.60995 5.63684 5.64475 Alpha virt. eigenvalues -- 5.66011 5.68727 5.71676 5.73378 5.76186 Alpha virt. eigenvalues -- 5.77135 5.89627 6.01240 6.06992 6.38602 Alpha virt. eigenvalues -- 6.45043 6.50038 6.57176 6.62735 6.68899 Alpha virt. eigenvalues -- 6.71715 6.73211 6.74088 6.78120 6.92364 Alpha virt. eigenvalues -- 7.03470 7.07286 7.32499 7.37991 7.39504 Alpha virt. eigenvalues -- 7.50221 7.72818 22.69107 22.77558 23.55904 Alpha virt. eigenvalues -- 23.61028 23.74576 23.77763 43.92087 44.33136 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.216432 0.288026 0.248500 -0.031824 -0.017752 -0.049781 2 C 0.288026 4.774617 -0.021741 0.001688 -0.002547 0.012115 3 C 0.248500 -0.021741 4.836361 0.411596 0.392308 0.427538 4 H -0.031824 0.001688 0.411596 0.523555 -0.011060 -0.020513 5 H -0.017752 -0.002547 0.392308 -0.011060 0.508288 -0.012861 6 H -0.049781 0.012115 0.427538 -0.020513 -0.012861 0.531500 7 C 0.308287 -0.037084 -0.038094 -0.004153 -0.002730 0.003582 8 H -0.032273 -0.011228 0.005768 0.000175 -0.000313 -0.000176 9 H -0.030143 0.008216 -0.010006 0.000491 0.000045 0.000225 10 H -0.031893 -0.006487 -0.002248 -0.001298 0.000455 -0.000144 11 C -0.043355 0.327785 -0.002404 -0.000450 0.000811 -0.003500 12 H -0.003255 -0.031421 -0.003749 0.000004 0.000080 0.000159 13 H 0.010283 -0.029804 0.000003 0.000037 -0.000015 -0.000016 14 H -0.005713 -0.036110 0.000105 0.000017 -0.000057 0.000222 15 C -0.044076 0.327136 -0.007197 0.000246 -0.000217 -0.007761 16 H -0.010206 -0.029025 -0.001993 -0.000061 0.000256 0.000312 17 H 0.012222 -0.031522 0.000240 0.000012 0.000016 0.000103 18 H -0.010245 -0.025321 -0.002113 0.000245 0.000041 -0.000835 19 O 0.038051 0.018231 -0.005082 0.001215 -0.000541 0.001090 20 H -0.001299 -0.004167 0.001095 -0.000080 0.000087 -0.000088 21 H -0.009099 -0.014834 0.003286 -0.000203 0.000283 -0.000127 22 O -0.070373 0.235026 0.000857 -0.000117 0.000031 0.000086 23 H 0.005929 -0.022850 -0.000582 0.000024 0.000013 -0.000033 7 8 9 10 11 12 1 C 0.308287 -0.032273 -0.030143 -0.031893 -0.043355 -0.003255 2 C -0.037084 -0.011228 0.008216 -0.006487 0.327785 -0.031421 3 C -0.038094 0.005768 -0.010006 -0.002248 -0.002404 -0.003749 4 H -0.004153 0.000175 0.000491 -0.001298 -0.000450 0.000004 5 H -0.002730 -0.000313 0.000045 0.000455 0.000811 0.000080 6 H 0.003582 -0.000176 0.000225 -0.000144 -0.003500 0.000159 7 C 4.818235 0.420992 0.416312 0.384116 -0.003512 0.002068 8 H 0.420992 0.507423 -0.017472 -0.014542 0.000448 0.000065 9 H 0.416312 -0.017472 0.517711 -0.014316 0.000078 -0.000038 10 H 0.384116 -0.014542 -0.014316 0.544315 0.000588 -0.000019 11 C -0.003512 0.000448 0.000078 0.000588 4.892764 0.405941 12 H 0.002068 0.000065 -0.000038 -0.000019 0.405941 0.553706 13 H 0.000015 -0.000219 0.000014 0.000042 0.397572 -0.017513 14 H -0.001617 0.000949 0.000145 -0.001800 0.415275 -0.013093 15 C 0.002427 0.000720 -0.000403 0.000123 -0.040358 -0.007540 16 H 0.000675 0.000018 -0.000001 -0.000074 0.007172 -0.000156 17 H -0.000457 -0.000046 0.000018 0.000001 -0.010984 0.000553 18 H -0.000503 -0.000118 -0.000010 -0.000042 -0.007016 -0.000616 19 O -0.011456 -0.002145 -0.005681 0.004224 0.003331 -0.000027 20 H 0.001113 -0.000196 0.001075 -0.000043 -0.000200 0.000002 21 H 0.001854 0.000502 -0.000453 -0.000009 0.000207 -0.000124 22 O -0.015520 0.017809 0.000248 0.000652 -0.033259 0.005011 23 H 0.001680 -0.001262 0.000026 -0.000083 -0.004105 0.000226 13 14 15 16 17 18 1 C 0.010283 -0.005713 -0.044076 -0.010206 0.012222 -0.010245 2 C -0.029804 -0.036110 0.327136 -0.029025 -0.031522 -0.025321 3 C 0.000003 0.000105 -0.007197 -0.001993 0.000240 -0.002113 4 H 0.000037 0.000017 0.000246 -0.000061 0.000012 0.000245 5 H -0.000015 -0.000057 -0.000217 0.000256 0.000016 0.000041 6 H -0.000016 0.000222 -0.007761 0.000312 0.000103 -0.000835 7 C 0.000015 -0.001617 0.002427 0.000675 -0.000457 -0.000503 8 H -0.000219 0.000949 0.000720 0.000018 -0.000046 -0.000118 9 H 0.000014 0.000145 -0.000403 -0.000001 0.000018 -0.000010 10 H 0.000042 -0.001800 0.000123 -0.000074 0.000001 -0.000042 11 C 0.397572 0.415275 -0.040358 0.007172 -0.010984 -0.007016 12 H -0.017513 -0.013093 -0.007540 -0.000156 0.000553 -0.000616 13 H 0.557331 -0.020342 -0.011257 0.000081 0.003130 0.000383 14 H -0.020342 0.530643 0.008019 -0.000326 -0.000054 -0.000327 15 C -0.011257 0.008019 4.887754 0.411368 0.403041 0.403994 16 H 0.000081 -0.000326 0.411368 0.536065 -0.017636 -0.016697 17 H 0.003130 -0.000054 0.403041 -0.017636 0.555217 -0.018258 18 H 0.000383 -0.000327 0.403994 -0.016697 -0.018258 0.579372 19 O -0.000090 -0.000149 -0.025082 0.012535 0.000525 0.000506 20 H 0.000008 0.000004 0.001805 -0.000364 -0.000015 -0.000044 21 H -0.000014 -0.000016 0.004105 -0.001021 -0.000225 0.000161 22 O -0.002138 0.002673 -0.026304 0.000211 -0.002434 0.005873 23 H 0.003142 -0.000674 -0.005767 -0.000462 0.003336 0.000309 19 20 21 22 23 1 C 0.038051 -0.001299 -0.009099 -0.070373 0.005929 2 C 0.018231 -0.004167 -0.014834 0.235026 -0.022850 3 C -0.005082 0.001095 0.003286 0.000857 -0.000582 4 H 0.001215 -0.000080 -0.000203 -0.000117 0.000024 5 H -0.000541 0.000087 0.000283 0.000031 0.000013 6 H 0.001090 -0.000088 -0.000127 0.000086 -0.000033 7 C -0.011456 0.001113 0.001854 -0.015520 0.001680 8 H -0.002145 -0.000196 0.000502 0.017809 -0.001262 9 H -0.005681 0.001075 -0.000453 0.000248 0.000026 10 H 0.004224 -0.000043 -0.000009 0.000652 -0.000083 11 C 0.003331 -0.000200 0.000207 -0.033259 -0.004105 12 H -0.000027 0.000002 -0.000124 0.005011 0.000226 13 H -0.000090 0.000008 -0.000014 -0.002138 0.003142 14 H -0.000149 0.000004 -0.000016 0.002673 -0.000674 15 C -0.025082 0.001805 0.004105 -0.026304 -0.005767 16 H 0.012535 -0.000364 -0.001021 0.000211 -0.000462 17 H 0.000525 -0.000015 -0.000225 -0.002434 0.003336 18 H 0.000506 -0.000044 0.000161 0.005873 0.000309 19 O 7.633258 0.317139 0.305898 -0.022377 0.000702 20 H 0.317139 0.447464 -0.010714 0.000315 0.000030 21 H 0.305898 -0.010714 0.441206 0.031880 -0.001419 22 O -0.022377 0.000315 0.031880 7.942371 0.329133 23 H 0.000702 0.000030 -0.001419 0.329133 0.480882 Mulliken charges: 1 1 C 0.263557 2 C 0.311301 3 C -0.232448 4 H 0.130453 5 H 0.145380 6 H 0.118902 7 C -0.246229 8 H 0.125121 9 H 0.133920 10 H 0.138483 11 C -0.302829 12 H 0.109737 13 H 0.109367 14 H 0.122224 15 C -0.274777 16 H 0.109329 17 H 0.103218 18 H 0.091260 19 O -0.264073 20 H 0.247075 21 H 0.248877 22 O -0.399653 23 H 0.211804 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263557 2 C 0.311301 3 C 0.162288 7 C 0.151295 11 C 0.038500 15 C 0.029030 19 O 0.231879 22 O -0.187849 Electronic spatial extent (au): = 1012.9272 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.4722 Y= 1.1092 Z= -0.7305 Tot= 2.8063 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4254 YY= -37.4492 ZZ= -45.2189 XY= -4.6332 XZ= 2.3158 YZ= 2.0708 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2724 YY= 1.2486 ZZ= -6.5210 XY= -4.6332 XZ= 2.3158 YZ= 2.0708 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.8462 YYY= 5.7204 ZZZ= 12.7177 XYY= 3.9152 XXY= 6.0363 XXZ= -6.7900 XZZ= 1.8412 YZZ= 5.0249 YYZ= -5.0063 XYZ= 0.5889 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -331.1806 YYYY= -411.8773 ZZZZ= -335.7494 XXXY= 25.4733 XXXZ= 21.8685 YYYX= 27.7763 YYYZ= 22.6867 ZZZX= 0.2541 ZZZY= 11.4103 XXYY= -137.5287 XXZZ= -123.4140 YYZZ= -117.7502 XXYZ= 8.1146 YYXZ= -5.1899 ZZXY= 10.5764 N-N= 4.496088793673D+02 E-N=-1.792165194959D+03 KE= 3.860239175951D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.315 1.139 114.737 0.177 1.827 109.983 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15732 LenP2D= 32596. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002631511 -0.001055479 -0.000155366 2 6 -0.000160354 -0.000129091 0.000015282 3 6 -0.001278163 -0.000346276 0.000142971 4 1 -0.000730563 -0.000572576 -0.000490345 5 1 -0.000673189 0.000282967 0.001320502 6 1 -0.000551777 -0.000195068 -0.000674252 7 6 -0.000254185 0.000008041 -0.000108626 8 1 -0.000630742 0.000167957 -0.000296940 9 1 0.000072788 0.000608508 -0.000555888 10 1 0.000188192 -0.001127167 0.000263685 11 6 -0.000559971 0.000037627 -0.000138956 12 1 -0.000674555 0.000252175 -0.000185955 13 1 -0.000077266 0.000345241 -0.000044367 14 1 -0.000636344 0.000078225 -0.000132567 15 6 0.000083763 -0.000293741 -0.000019873 16 1 0.000171013 -0.000624123 0.000214439 17 1 0.000251009 -0.000203106 0.000013796 18 1 0.000050555 -0.000134235 -0.000070218 19 8 0.003062178 0.001520045 0.000021395 20 1 0.003017637 0.001653025 0.000353104 21 1 0.002457270 0.000728305 0.000540965 22 8 -0.000310287 -0.000537863 0.000000203 23 1 -0.000185499 -0.000463393 -0.000012989 ------------------------------------------------------------------- Cartesian Forces: Max 0.003062178 RMS 0.000851134 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt118 Step number 1 out of a maximum of 40 Point Number: 48 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 4.79300 # OF POINTS ALONG THE PATH = 118 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.344721 0.615438 -0.024384 2 6 0 0.444322 -0.671945 -0.159778 3 6 0 -0.329630 1.304724 1.299073 4 1 0 -0.148358 2.370266 1.172157 5 1 0 -1.301265 1.188768 1.774184 6 1 0 0.412297 0.886086 1.973135 7 6 0 -0.488731 1.486556 -1.216872 8 1 0 -0.574109 0.926527 -2.140215 9 1 0 -1.323115 2.172537 -1.086773 10 1 0 0.411478 2.108927 -1.262081 11 6 0 1.934565 -0.285107 -0.292105 12 1 0 2.301526 0.234229 0.591143 13 1 0 2.501229 -1.211119 -0.391511 14 1 0 2.112546 0.327940 -1.171919 15 6 0 0.255624 -1.628550 1.019828 16 1 0 -0.795431 -1.839959 1.191722 17 1 0 0.769010 -2.560913 0.791201 18 1 0 0.687683 -1.232004 1.935297 19 8 0 -2.102799 -0.258933 -0.050649 20 1 0 -2.849408 0.320181 -0.266758 21 1 0 -2.034692 -0.908632 -0.771957 22 8 0 -0.023205 -1.273140 -1.370299 23 1 0 0.485186 -2.071876 -1.542441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516006 0.000000 3 C 1.492274 2.575746 0.000000 4 H 2.133000 3.373480 1.088277 0.000000 5 H 2.116254 3.201490 1.087774 1.757147 0.000000 6 H 2.153232 2.641553 1.086311 1.777270 1.751426 7 C 1.483783 2.578209 2.527519 2.569874 3.113728 8 H 2.150846 2.741249 3.468646 3.638331 3.989993 9 H 2.123790 3.474800 2.726238 2.553804 3.025450 10 H 2.081884 2.991555 2.784869 2.511420 3.605425 11 C 2.465319 1.545308 3.191549 3.678809 4.112475 12 H 2.743504 2.198690 2.927474 3.301842 3.910349 13 H 3.401547 2.138989 4.147445 4.721407 4.990857 14 H 2.727205 2.192526 3.608896 3.844148 4.590713 15 C 2.546816 1.530415 3.004096 4.022056 3.306091 16 H 2.776874 2.174350 3.180806 4.259704 3.125431 17 H 3.463349 2.139623 4.050691 5.030231 4.394589 18 H 2.884311 2.182253 2.806189 3.775936 3.137198 19 O 1.963684 2.582695 2.722297 3.496824 2.463394 20 H 2.533650 3.441571 3.125769 3.683611 2.704928 21 H 2.395341 2.564429 3.477837 4.253117 3.379325 22 O 2.341279 1.430167 3.723550 4.444564 4.193114 23 H 3.196075 1.968053 4.487711 5.244334 4.982289 6 7 8 9 10 6 H 0.000000 7 C 3.368762 0.000000 8 H 4.230163 1.083275 0.000000 9 H 3.745617 1.087976 1.795353 0.000000 10 H 3.458607 1.095339 1.772166 1.744590 0.000000 11 C 2.969899 3.141074 3.343204 4.157402 2.998674 12 H 2.429816 3.552854 4.026024 4.439646 3.243642 13 H 3.788595 4.110782 4.133425 5.153457 4.018415 14 H 3.618526 2.847991 2.917879 3.900456 2.464483 15 C 2.693832 3.906504 4.147619 4.623683 4.381796 16 H 3.082294 4.118384 4.336385 4.644364 4.803279 17 H 3.661423 4.690019 4.749675 5.505391 5.113825 18 H 2.136252 4.325585 4.781336 4.976657 4.632638 19 O 3.425270 2.648022 2.847541 2.755631 3.660043 20 H 3.997009 2.799275 3.009067 2.536379 3.850151 21 H 4.091979 2.885285 2.715372 3.177901 3.915308 22 O 4.003807 2.802887 2.394745 3.693622 3.411604 23 H 4.595010 3.703639 3.235716 4.636014 4.190841 11 12 13 14 15 11 C 0.000000 12 H 1.088345 0.000000 13 H 1.090178 1.759124 0.000000 14 H 1.087003 1.775635 1.768845 0.000000 15 C 2.518899 2.799898 2.684934 3.475596 0.000000 16 H 3.474505 3.775459 3.710800 4.329308 1.085798 17 H 2.776934 3.193970 2.494261 3.742245 1.088640 18 H 2.722617 2.561460 2.950156 3.757452 1.087201 19 O 4.044662 4.478078 4.713801 4.401226 2.929835 20 H 4.822179 5.222595 5.566844 5.043844 3.885109 21 H 4.046485 4.686892 4.561888 4.346109 2.995717 22 O 2.443681 3.394670 2.708254 2.676610 2.432441 23 H 2.618508 3.628965 2.475878 2.923132 2.610452 16 17 18 19 20 16 H 0.000000 17 H 1.768521 0.000000 18 H 1.766958 1.755440 0.000000 19 O 2.398404 3.775594 3.560567 0.000000 20 H 3.318462 4.744779 4.446272 0.969278 0.000000 21 H 2.501834 3.610297 3.852936 0.973156 1.558515 22 O 2.735245 2.637811 3.381422 2.663607 3.426937 23 H 3.028103 2.401166 3.583441 3.494262 4.297536 21 22 23 21 H 0.000000 22 O 2.130014 0.000000 23 H 2.880376 0.962326 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2052549 1.7279496 1.6356237 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 450.3838296638 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 450.3474971022 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15734 LenP2D= 32619. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.67D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001083 -0.000465 -0.000255 Rot= 1.000000 0.000038 0.000026 -0.000026 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6588972. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1430 1063. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1482. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 1359 512. Error on total polarization charges = 0.00915 SCF Done: E(RB3LYP) = -388.125001457 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21286385D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.22047 -19.16421 -10.32019 -10.28102 -10.20502 Alpha occ. eigenvalues -- -10.20402 -10.19304 -10.18397 -1.10076 -1.06587 Alpha occ. eigenvalues -- -0.87792 -0.79560 -0.74750 -0.72016 -0.67746 Alpha occ. eigenvalues -- -0.61079 -0.58007 -0.53821 -0.51956 -0.51419 Alpha occ. eigenvalues -- -0.47452 -0.47126 -0.44581 -0.44076 -0.43346 Alpha occ. eigenvalues -- -0.42816 -0.41358 -0.41219 -0.40281 -0.39010 Alpha occ. eigenvalues -- -0.38017 -0.36671 -0.31981 Alpha virt. eigenvalues -- -0.10282 -0.00275 0.02909 0.04562 0.05841 Alpha virt. eigenvalues -- 0.06564 0.07406 0.07609 0.08539 0.10010 Alpha virt. eigenvalues -- 0.10287 0.11137 0.11897 0.12174 0.13341 Alpha virt. eigenvalues -- 0.13576 0.14475 0.14652 0.15322 0.17463 Alpha virt. eigenvalues -- 0.17837 0.19518 0.21274 0.21697 0.23589 Alpha virt. eigenvalues -- 0.24725 0.25259 0.26241 0.27801 0.29201 Alpha virt. eigenvalues -- 0.30210 0.30670 0.32306 0.34948 0.35618 Alpha virt. eigenvalues -- 0.36297 0.37186 0.38485 0.38807 0.39083 Alpha virt. eigenvalues -- 0.39350 0.40095 0.41158 0.41952 0.42549 Alpha virt. eigenvalues -- 0.43037 0.43498 0.44162 0.44613 0.45586 Alpha virt. eigenvalues -- 0.46100 0.46249 0.46958 0.48906 0.49483 Alpha virt. eigenvalues -- 0.50926 0.51150 0.51285 0.53975 0.54334 Alpha virt. eigenvalues -- 0.55531 0.56837 0.59606 0.62909 0.64702 Alpha virt. eigenvalues -- 0.66340 0.67066 0.68451 0.70378 0.71582 Alpha virt. eigenvalues -- 0.73156 0.74843 0.76746 0.78445 0.79350 Alpha virt. eigenvalues -- 0.81081 0.82388 0.83093 0.86898 0.87378 Alpha virt. eigenvalues -- 0.89349 0.90600 0.90782 0.92136 0.93109 Alpha virt. eigenvalues -- 0.93530 0.94187 0.96311 0.97071 0.97344 Alpha virt. eigenvalues -- 0.98191 0.99974 1.01151 1.02095 1.02715 Alpha virt. eigenvalues -- 1.05228 1.05994 1.06958 1.08290 1.10048 Alpha virt. eigenvalues -- 1.10900 1.12844 1.14727 1.15886 1.16982 Alpha virt. eigenvalues -- 1.18025 1.19396 1.19797 1.21135 1.22053 Alpha virt. eigenvalues -- 1.24255 1.25710 1.26592 1.27767 1.28031 Alpha virt. eigenvalues -- 1.28944 1.31124 1.32896 1.34599 1.34947 Alpha virt. eigenvalues -- 1.36353 1.37790 1.38931 1.39634 1.41433 Alpha virt. eigenvalues -- 1.42153 1.45304 1.45719 1.46570 1.47423 Alpha virt. eigenvalues -- 1.48254 1.49642 1.50050 1.50755 1.51568 Alpha virt. eigenvalues -- 1.52259 1.53011 1.55166 1.55772 1.57532 Alpha virt. eigenvalues -- 1.58522 1.59563 1.61529 1.62982 1.63877 Alpha virt. eigenvalues -- 1.65621 1.66545 1.69586 1.73002 1.77263 Alpha virt. eigenvalues -- 1.78455 1.84376 1.86122 1.87434 1.90301 Alpha virt. eigenvalues -- 1.91112 1.92489 1.94335 1.96091 2.00673 Alpha virt. eigenvalues -- 2.02020 2.03776 2.05088 2.05837 2.08492 Alpha virt. eigenvalues -- 2.12496 2.15796 2.18246 2.19658 2.22209 Alpha virt. eigenvalues -- 2.23845 2.25007 2.28927 2.37649 2.40155 Alpha virt. eigenvalues -- 2.43609 2.44661 2.46130 2.47608 2.49692 Alpha virt. eigenvalues -- 2.50755 2.51779 2.53320 2.54398 2.56976 Alpha virt. eigenvalues -- 2.57924 2.60938 2.64743 2.67523 2.68801 Alpha virt. eigenvalues -- 2.69450 2.71646 2.73229 2.74687 2.76957 Alpha virt. eigenvalues -- 2.77093 2.77649 2.79120 2.80410 2.81124 Alpha virt. eigenvalues -- 2.82515 2.84052 2.86049 2.87154 2.87745 Alpha virt. eigenvalues -- 2.89972 2.90339 2.92022 2.93494 2.95602 Alpha virt. eigenvalues -- 2.96715 2.97408 2.98919 2.99590 3.01555 Alpha virt. eigenvalues -- 3.02019 3.03318 3.04212 3.04955 3.06613 Alpha virt. eigenvalues -- 3.08515 3.08867 3.11404 3.13659 3.14370 Alpha virt. eigenvalues -- 3.15040 3.17163 3.18968 3.20798 3.21698 Alpha virt. eigenvalues -- 3.23163 3.23710 3.25411 3.26597 3.28021 Alpha virt. eigenvalues -- 3.29009 3.30705 3.30831 3.31643 3.32694 Alpha virt. eigenvalues -- 3.33927 3.34925 3.35329 3.37708 3.38503 Alpha virt. eigenvalues -- 3.39209 3.39870 3.41318 3.42702 3.43685 Alpha virt. eigenvalues -- 3.45167 3.46200 3.48098 3.49493 3.49581 Alpha virt. eigenvalues -- 3.50323 3.51588 3.54330 3.54595 3.56038 Alpha virt. eigenvalues -- 3.58536 3.59994 3.60889 3.61871 3.63905 Alpha virt. eigenvalues -- 3.65805 3.66181 3.67809 3.69220 3.69695 Alpha virt. eigenvalues -- 3.70730 3.73008 3.76181 3.77949 3.79613 Alpha virt. eigenvalues -- 3.81111 3.82688 3.84138 3.85382 3.86482 Alpha virt. eigenvalues -- 3.87662 3.89928 3.90956 3.92467 3.92863 Alpha virt. eigenvalues -- 3.93726 3.95728 3.96284 3.97309 3.99187 Alpha virt. eigenvalues -- 4.00126 4.01863 4.02408 4.04125 4.05442 Alpha virt. eigenvalues -- 4.06149 4.06617 4.07258 4.08136 4.10269 Alpha virt. eigenvalues -- 4.11336 4.11661 4.13456 4.13818 4.15267 Alpha virt. eigenvalues -- 4.15774 4.17052 4.18146 4.19301 4.20358 Alpha virt. eigenvalues -- 4.21843 4.22076 4.23059 4.23544 4.24608 Alpha virt. eigenvalues -- 4.25672 4.28538 4.30055 4.32050 4.32445 Alpha virt. eigenvalues -- 4.35833 4.37087 4.40169 4.41167 4.44886 Alpha virt. eigenvalues -- 4.45658 4.47749 4.49171 4.51082 4.52773 Alpha virt. eigenvalues -- 4.54062 4.58129 4.59868 4.60798 4.62283 Alpha virt. eigenvalues -- 4.65111 4.66086 4.67608 4.67785 4.68227 Alpha virt. eigenvalues -- 4.70928 4.72360 4.73604 4.75596 4.76010 Alpha virt. eigenvalues -- 4.77110 4.77435 4.79971 4.83177 4.84912 Alpha virt. eigenvalues -- 4.86299 4.94362 4.99210 5.01974 5.06352 Alpha virt. eigenvalues -- 5.07728 5.08998 5.09949 5.11283 5.12389 Alpha virt. eigenvalues -- 5.15549 5.17311 5.18458 5.21033 5.22184 Alpha virt. eigenvalues -- 5.24837 5.25955 5.27114 5.28351 5.32214 Alpha virt. eigenvalues -- 5.33933 5.34420 5.35614 5.36802 5.38789 Alpha virt. eigenvalues -- 5.39713 5.40677 5.42062 5.44405 5.45885 Alpha virt. eigenvalues -- 5.46711 5.49409 5.51602 5.54032 5.56542 Alpha virt. eigenvalues -- 5.59197 5.60566 5.61037 5.63778 5.64759 Alpha virt. eigenvalues -- 5.65838 5.69047 5.71773 5.73616 5.76305 Alpha virt. eigenvalues -- 5.77011 5.89600 6.01103 6.06469 6.38278 Alpha virt. eigenvalues -- 6.45100 6.50113 6.57292 6.62909 6.69381 Alpha virt. eigenvalues -- 6.71836 6.73227 6.75774 6.78181 6.92373 Alpha virt. eigenvalues -- 7.05300 7.07245 7.31738 7.38016 7.39703 Alpha virt. eigenvalues -- 7.50205 7.72973 22.68229 22.76973 23.56025 Alpha virt. eigenvalues -- 23.61180 23.74260 23.77644 43.93572 44.33089 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.211123 0.288322 0.246570 -0.032453 -0.017523 -0.050325 2 C 0.288322 4.781504 -0.021970 0.001640 -0.002386 0.011914 3 C 0.246570 -0.021970 4.839631 0.412539 0.392549 0.427964 4 H -0.032453 0.001640 0.412539 0.525170 -0.011279 -0.020841 5 H -0.017523 -0.002386 0.392549 -0.011279 0.510148 -0.013055 6 H -0.050325 0.011914 0.427964 -0.020841 -0.013055 0.533242 7 C 0.311164 -0.037308 -0.038807 -0.004590 -0.002235 0.003555 8 H -0.031517 -0.011582 0.006006 0.000185 -0.000321 -0.000179 9 H -0.030341 0.008391 -0.010258 0.000504 0.000105 0.000212 10 H -0.033142 -0.006735 -0.002173 -0.001301 0.000425 -0.000129 11 C -0.045430 0.329260 -0.001800 -0.000393 0.000735 -0.003486 12 H -0.003087 -0.032112 -0.003414 -0.000013 0.000081 0.000120 13 H 0.010262 -0.029545 -0.000040 0.000036 -0.000013 -0.000018 14 H -0.006119 -0.035895 0.000014 0.000014 -0.000056 0.000232 15 C -0.043295 0.327944 -0.007670 0.000250 -0.000105 -0.007785 16 H -0.010856 -0.028178 -0.001767 -0.000062 0.000219 0.000328 17 H 0.012021 -0.031606 0.000238 0.000011 0.000014 0.000102 18 H -0.009707 -0.026598 -0.002347 0.000250 0.000034 -0.000788 19 O 0.044733 0.017466 -0.004031 0.001298 -0.000980 0.001125 20 H -0.001571 -0.003977 0.001038 -0.000074 0.000150 -0.000093 21 H -0.009583 -0.015348 0.003241 -0.000215 0.000340 -0.000134 22 O -0.068494 0.231714 0.000889 -0.000119 0.000027 0.000093 23 H 0.005756 -0.022737 -0.000591 0.000024 0.000014 -0.000035 7 8 9 10 11 12 1 C 0.311164 -0.031517 -0.030341 -0.033142 -0.045430 -0.003087 2 C -0.037308 -0.011582 0.008391 -0.006735 0.329260 -0.032112 3 C -0.038807 0.006006 -0.010258 -0.002173 -0.001800 -0.003414 4 H -0.004590 0.000185 0.000504 -0.001301 -0.000393 -0.000013 5 H -0.002235 -0.000321 0.000105 0.000425 0.000735 0.000081 6 H 0.003555 -0.000179 0.000212 -0.000129 -0.003486 0.000120 7 C 4.820055 0.419878 0.416819 0.386099 -0.003464 0.001903 8 H 0.419878 0.508321 -0.017481 -0.014590 0.000462 0.000072 9 H 0.416819 -0.017481 0.519341 -0.014837 0.000039 -0.000038 10 H 0.386099 -0.014590 -0.014837 0.546790 0.000766 -0.000028 11 C -0.003464 0.000462 0.000039 0.000766 4.892565 0.406180 12 H 0.001903 0.000072 -0.000038 -0.000028 0.406180 0.555431 13 H 0.000046 -0.000220 0.000015 0.000036 0.397864 -0.017643 14 H -0.001388 0.000949 0.000147 -0.001885 0.415217 -0.013291 15 C 0.002359 0.000703 -0.000405 0.000116 -0.041151 -0.007652 16 H 0.000635 0.000015 -0.000005 -0.000069 0.007278 -0.000154 17 H -0.000445 -0.000046 0.000018 -0.000000 -0.011096 0.000558 18 H -0.000463 -0.000118 -0.000010 -0.000042 -0.007017 -0.000603 19 O -0.013417 -0.002166 -0.005916 0.004301 0.003435 -0.000026 20 H 0.001022 -0.000220 0.001222 -0.000039 -0.000208 0.000002 21 H 0.001891 0.000522 -0.000471 0.000008 0.000240 -0.000133 22 O -0.016148 0.017794 0.000260 0.000637 -0.033093 0.005038 23 H 0.001698 -0.001255 0.000027 -0.000089 -0.003965 0.000212 13 14 15 16 17 18 1 C 0.010262 -0.006119 -0.043295 -0.010856 0.012021 -0.009707 2 C -0.029545 -0.035895 0.327944 -0.028178 -0.031606 -0.026598 3 C -0.000040 0.000014 -0.007670 -0.001767 0.000238 -0.002347 4 H 0.000036 0.000014 0.000250 -0.000062 0.000011 0.000250 5 H -0.000013 -0.000056 -0.000105 0.000219 0.000014 0.000034 6 H -0.000018 0.000232 -0.007785 0.000328 0.000102 -0.000788 7 C 0.000046 -0.001388 0.002359 0.000635 -0.000445 -0.000463 8 H -0.000220 0.000949 0.000703 0.000015 -0.000046 -0.000118 9 H 0.000015 0.000147 -0.000405 -0.000005 0.000018 -0.000010 10 H 0.000036 -0.001885 0.000116 -0.000069 -0.000000 -0.000042 11 C 0.397864 0.415217 -0.041151 0.007278 -0.011096 -0.007017 12 H -0.017643 -0.013291 -0.007652 -0.000154 0.000558 -0.000603 13 H 0.557947 -0.020532 -0.011245 0.000078 0.003131 0.000375 14 H -0.020532 0.532426 0.008079 -0.000329 -0.000061 -0.000328 15 C -0.011245 0.008079 4.886261 0.410994 0.403585 0.404948 16 H 0.000078 -0.000329 0.410994 0.536989 -0.017642 -0.016787 17 H 0.003131 -0.000061 0.403585 -0.017642 0.555182 -0.018285 18 H 0.000375 -0.000328 0.404948 -0.016787 -0.018285 0.579445 19 O -0.000095 -0.000150 -0.024466 0.012016 0.000508 0.000508 20 H 0.000008 0.000003 0.001722 -0.000320 -0.000012 -0.000045 21 H -0.000016 -0.000018 0.004165 -0.000970 -0.000228 0.000172 22 O -0.002181 0.002673 -0.026689 0.000269 -0.002411 0.005893 23 H 0.003151 -0.000679 -0.005798 -0.000449 0.003392 0.000306 19 20 21 22 23 1 C 0.044733 -0.001571 -0.009583 -0.068494 0.005756 2 C 0.017466 -0.003977 -0.015348 0.231714 -0.022737 3 C -0.004031 0.001038 0.003241 0.000889 -0.000591 4 H 0.001298 -0.000074 -0.000215 -0.000119 0.000024 5 H -0.000980 0.000150 0.000340 0.000027 0.000014 6 H 0.001125 -0.000093 -0.000134 0.000093 -0.000035 7 C -0.013417 0.001022 0.001891 -0.016148 0.001698 8 H -0.002166 -0.000220 0.000522 0.017794 -0.001255 9 H -0.005916 0.001222 -0.000471 0.000260 0.000027 10 H 0.004301 -0.000039 0.000008 0.000637 -0.000089 11 C 0.003435 -0.000208 0.000240 -0.033093 -0.003965 12 H -0.000026 0.000002 -0.000133 0.005038 0.000212 13 H -0.000095 0.000008 -0.000016 -0.002181 0.003151 14 H -0.000150 0.000003 -0.000018 0.002673 -0.000679 15 C -0.024466 0.001722 0.004165 -0.026689 -0.005798 16 H 0.012016 -0.000320 -0.000970 0.000269 -0.000449 17 H 0.000508 -0.000012 -0.000228 -0.002411 0.003392 18 H 0.000508 -0.000045 0.000172 0.005893 0.000306 19 O 7.604318 0.319467 0.307999 -0.023164 0.000717 20 H 0.319467 0.443782 -0.011150 0.000275 0.000034 21 H 0.307999 -0.011150 0.437630 0.033470 -0.001495 22 O -0.023164 0.000275 0.033470 7.945165 0.329246 23 H 0.000717 0.000034 -0.001495 0.329246 0.480880 Mulliken charges: 1 1 C 0.263493 2 C 0.307821 3 C -0.235810 4 H 0.129419 5 H 0.143113 6 H 0.117982 7 C -0.248855 8 H 0.124789 9 H 0.132661 10 H 0.135883 11 C -0.302938 12 H 0.108599 13 H 0.108599 14 H 0.120976 15 C -0.274866 16 H 0.108768 17 H 0.103074 18 H 0.091207 19 O -0.243479 20 H 0.248983 21 H 0.250085 22 O -0.401139 23 H 0.211637 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263493 2 C 0.307821 3 C 0.154704 7 C 0.144478 11 C 0.035236 15 C 0.028183 19 O 0.255589 22 O -0.189503 Electronic spatial extent (au): = 1009.5611 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.7012 Y= 1.0085 Z= -0.7334 Tot= 2.9751 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.1596 YY= -37.6704 ZZ= -45.3965 XY= -4.5550 XZ= 2.2978 YZ= 2.0601 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5825 YY= 1.0718 ZZ= -6.6543 XY= -4.5550 XZ= 2.2978 YZ= 2.0601 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.6814 YYY= 5.3475 ZZZ= 12.7209 XYY= 3.8735 XXY= 5.9099 XXZ= -6.6202 XZZ= 1.8811 YZZ= 4.8808 YYZ= -4.9575 XYZ= 0.6543 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -326.9215 YYYY= -413.2934 ZZZZ= -336.9031 XXXY= 27.0738 XXXZ= 21.6087 YYYX= 28.9053 YYYZ= 22.8758 ZZZX= 0.3676 ZZZY= 11.4606 XXYY= -136.8644 XXZZ= -122.9986 YYZZ= -118.3139 XXYZ= 7.9749 YYXZ= -5.1774 ZZXY= 10.9295 N-N= 4.503474971022D+02 E-N=-1.793604103121D+03 KE= 3.860174379498D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 121.445 1.335 114.090 0.318 1.872 109.569 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15734 LenP2D= 32619. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002823702 -0.001136195 -0.000159297 2 6 -0.000203677 -0.000139266 0.000020498 3 6 -0.001389605 -0.000375976 0.000132728 4 1 -0.000775519 -0.000633782 -0.000543155 5 1 -0.000743771 0.000338732 0.001427889 6 1 -0.000628224 -0.000227925 -0.000741012 7 6 -0.000275475 -0.000009830 -0.000116284 8 1 -0.000584871 0.000216566 -0.000348622 9 1 0.000059683 0.000620144 -0.000655487 10 1 0.000199342 -0.001153761 0.000348119 11 6 -0.000620302 0.000051572 -0.000157076 12 1 -0.000744447 0.000270143 -0.000205526 13 1 -0.000097105 0.000377205 -0.000058757 14 1 -0.000698076 0.000091397 -0.000148661 15 6 0.000094390 -0.000324856 -0.000019243 16 1 0.000191969 -0.000693806 0.000237282 17 1 0.000276405 -0.000226074 0.000011336 18 1 0.000057710 -0.000153336 -0.000074958 19 8 0.003269041 0.001632159 0.000031509 20 1 0.003288704 0.001800575 0.000446474 21 1 0.002752554 0.000796768 0.000564030 22 8 -0.000362589 -0.000592641 0.000012539 23 1 -0.000242437 -0.000527809 -0.000004327 ------------------------------------------------------------------- Cartesian Forces: Max 0.003288704 RMS 0.000924024 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt119 Step number 1 out of a maximum of 40 Point Number: 49 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 4.89297 # OF POINTS ALONG THE PATH = 119 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.363831 0.607963 -0.025136 2 6 0 0.442766 -0.673347 -0.159731 3 6 0 -0.339509 1.301886 1.299601 4 1 0 -0.153589 2.366084 1.168336 5 1 0 -1.306535 1.191200 1.784101 6 1 0 0.408101 0.884368 1.968176 7 6 0 -0.491293 1.486242 -1.217925 8 1 0 -0.577798 0.928142 -2.142608 9 1 0 -1.322699 2.176664 -1.091422 10 1 0 0.413136 2.101339 -1.259462 11 6 0 1.930150 -0.284667 -0.293182 12 1 0 2.296395 0.236110 0.589713 13 1 0 2.500534 -1.208550 -0.391961 14 1 0 2.107707 0.328611 -1.172983 15 6 0 0.256279 -1.630772 1.019696 16 1 0 -0.794064 -1.844767 1.193371 17 1 0 0.770948 -2.562456 0.791258 18 1 0 0.688112 -1.233080 1.934816 19 8 0 -2.079793 -0.247757 -0.050109 20 1 0 -2.826926 0.332583 -0.263755 21 1 0 -2.015710 -0.903016 -0.768213 22 8 0 -0.025735 -1.277268 -1.370185 23 1 0 0.483353 -2.075512 -1.542394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520023 0.000000 3 C 1.495676 2.577431 0.000000 4 H 2.135314 3.370096 1.088262 0.000000 5 H 2.121838 3.211710 1.087259 1.757499 0.000000 6 H 2.155359 2.637360 1.086386 1.775027 1.751573 7 C 1.486730 2.579935 2.528826 2.565621 3.124713 8 H 2.152204 2.745563 3.470629 3.634553 4.002412 9 H 2.125375 3.479581 2.729266 2.551315 3.039743 10 H 2.087441 2.984823 2.784673 2.507084 3.612326 11 C 2.476083 1.543111 3.194598 3.674844 4.119396 12 H 2.755561 2.196525 2.930496 3.297577 3.914061 13 H 3.411578 2.138874 4.150845 4.717722 4.998783 14 H 2.739359 2.191490 3.612451 3.840121 4.598420 15 C 2.547184 1.530519 3.005627 4.020565 3.315152 16 H 2.772317 2.175513 3.181089 4.259354 3.135074 17 H 3.464936 2.140284 4.052735 5.028664 4.403591 18 H 2.887461 2.181885 2.808123 3.774908 3.143003 19 O 1.917656 2.560556 2.692897 3.468001 2.456187 20 H 2.489901 3.422514 3.093683 3.651402 2.691195 21 H 2.358798 2.543050 3.456457 4.231398 3.376830 22 O 2.340419 1.431576 3.725351 4.442347 4.205152 23 H 3.197003 1.969637 4.490084 5.242282 4.994065 6 7 8 9 10 6 H 0.000000 7 C 3.364878 0.000000 8 H 4.227582 1.083511 0.000000 9 H 3.745242 1.088082 1.794066 0.000000 10 H 3.449448 1.094560 1.771521 1.745575 0.000000 11 C 2.965976 3.139213 3.343813 4.156485 2.987985 12 H 2.426119 3.549872 4.025601 4.437320 3.231902 13 H 3.785344 4.110371 4.135981 5.154225 4.008136 14 H 3.614472 2.845511 2.917455 3.897389 2.453898 15 C 2.692322 3.909167 4.152576 4.631044 4.375822 16 H 3.081185 4.123304 4.343334 4.655281 4.800570 17 H 3.660244 4.692763 4.755099 5.512450 5.107295 18 H 2.136142 4.327295 4.785268 4.982754 4.625729 19 O 3.397763 2.625619 2.831480 2.745058 3.632558 20 H 3.968801 2.774265 2.990544 2.519596 3.823339 21 H 4.069082 2.869606 2.703644 3.173194 3.894453 22 O 4.000692 2.806584 2.401092 3.699928 3.408790 23 H 4.592456 3.706926 3.241641 4.641789 4.187011 11 12 13 14 15 11 C 0.000000 12 H 1.088507 0.000000 13 H 1.090255 1.758522 0.000000 14 H 1.087054 1.775178 1.768381 0.000000 15 C 2.517438 2.798609 2.684721 3.474883 0.000000 16 H 3.473484 3.774307 3.711122 4.329373 1.085899 17 H 2.776344 3.193679 2.494902 3.742116 1.088624 18 H 2.721419 2.560156 2.949469 3.756666 1.087237 19 O 4.017473 4.449103 4.692481 4.373580 2.917952 20 H 4.797044 5.194818 5.547373 5.017700 3.874037 21 H 4.022166 4.662169 4.542177 4.322419 2.981305 22 O 2.443497 3.394672 2.709922 2.677557 2.432288 23 H 2.619328 3.629958 2.478737 2.924858 2.610299 16 17 18 19 20 16 H 0.000000 17 H 1.768060 0.000000 18 H 1.766564 1.755513 0.000000 19 O 2.397870 3.767287 3.545714 0.000000 20 H 3.316111 4.736982 4.431761 0.969869 0.000000 21 H 2.495421 3.598771 3.837442 0.974241 1.561811 22 O 2.735727 2.637850 3.381503 2.649839 3.415036 23 H 3.028110 2.401200 3.583659 3.483866 4.288564 21 22 23 21 H 0.000000 22 O 2.112447 0.000000 23 H 2.866953 0.962300 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2205575 1.7283817 1.6450959 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 451.1300185220 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 451.0937859755 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15735 LenP2D= 32637. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.68D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001174 -0.000528 -0.000223 Rot= 1.000000 0.000043 0.000020 -0.000027 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6544587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1277 103. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1455. Iteration 1 A^-1*A deviation from orthogonality is 1.50D-15 for 1469 769. Error on total polarization charges = 0.00918 SCF Done: E(RB3LYP) = -388.125794943 A.U. after 9 cycles NFock= 9 Conv=0.55D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20750856D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15735 LenP2D= 32637. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.08D-01 1.20D-01. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.28D-02 2.02D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.41D-04 2.17D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 5.39D-07 7.65D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 1.03D-09 2.72D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 1.19D-12 1.01D-07. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 1.48D-15 3.89D-09. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.22766 -19.16414 -10.31914 -10.28019 -10.20398 Alpha occ. eigenvalues -- -10.20304 -10.19183 -10.18359 -1.10751 -1.06561 Alpha occ. eigenvalues -- -0.87612 -0.79480 -0.74622 -0.71966 -0.67763 Alpha occ. eigenvalues -- -0.61592 -0.58109 -0.54055 -0.51912 -0.51451 Alpha occ. eigenvalues -- -0.47578 -0.47147 -0.44491 -0.44081 -0.43257 Alpha occ. eigenvalues -- -0.42794 -0.41320 -0.41103 -0.40466 -0.38921 Alpha occ. eigenvalues -- -0.38098 -0.36630 -0.31967 Alpha virt. eigenvalues -- -0.09578 -0.00309 0.02878 0.04569 0.05863 Alpha virt. eigenvalues -- 0.06567 0.07411 0.07538 0.08554 0.10005 Alpha virt. eigenvalues -- 0.10248 0.11166 0.11909 0.12165 0.13374 Alpha virt. eigenvalues -- 0.13575 0.14485 0.14652 0.15340 0.17464 Alpha virt. eigenvalues -- 0.17821 0.19543 0.21294 0.21673 0.23648 Alpha virt. eigenvalues -- 0.24707 0.25300 0.26222 0.27794 0.29170 Alpha virt. eigenvalues -- 0.29979 0.30689 0.32317 0.34962 0.35685 Alpha virt. eigenvalues -- 0.36323 0.37156 0.38447 0.38813 0.39071 Alpha virt. eigenvalues -- 0.39363 0.40105 0.41127 0.41912 0.42575 Alpha virt. eigenvalues -- 0.42922 0.43501 0.44136 0.44602 0.45537 Alpha virt. eigenvalues -- 0.46059 0.46235 0.46984 0.48895 0.49437 Alpha virt. eigenvalues -- 0.50948 0.51082 0.51445 0.53993 0.54311 Alpha virt. eigenvalues -- 0.55553 0.56851 0.59604 0.63013 0.64851 Alpha virt. eigenvalues -- 0.66450 0.67098 0.68531 0.70371 0.71573 Alpha virt. eigenvalues -- 0.73283 0.74924 0.76801 0.78844 0.79346 Alpha virt. eigenvalues -- 0.81206 0.82440 0.83176 0.86993 0.87523 Alpha virt. eigenvalues -- 0.89400 0.90738 0.90840 0.92144 0.93120 Alpha virt. eigenvalues -- 0.93573 0.94443 0.96586 0.97142 0.97357 Alpha virt. eigenvalues -- 0.98298 0.99969 1.01204 1.02067 1.02903 Alpha virt. eigenvalues -- 1.05203 1.05942 1.07176 1.08206 1.10080 Alpha virt. eigenvalues -- 1.11314 1.12658 1.14646 1.16091 1.16814 Alpha virt. eigenvalues -- 1.18210 1.19470 1.19832 1.21401 1.22078 Alpha virt. eigenvalues -- 1.24305 1.25836 1.26808 1.27849 1.27947 Alpha virt. eigenvalues -- 1.29043 1.31030 1.32885 1.34598 1.35060 Alpha virt. eigenvalues -- 1.36498 1.37843 1.38926 1.39732 1.41507 Alpha virt. eigenvalues -- 1.42369 1.45319 1.45781 1.46758 1.47651 Alpha virt. eigenvalues -- 1.48316 1.49833 1.50112 1.50678 1.51532 Alpha virt. eigenvalues -- 1.52282 1.53033 1.55340 1.55717 1.57380 Alpha virt. eigenvalues -- 1.58522 1.59831 1.61686 1.62864 1.64066 Alpha virt. eigenvalues -- 1.65667 1.66633 1.69734 1.72923 1.77289 Alpha virt. eigenvalues -- 1.78792 1.84382 1.86038 1.87349 1.90298 Alpha virt. eigenvalues -- 1.91124 1.92379 1.94712 1.95907 2.00725 Alpha virt. eigenvalues -- 2.02414 2.03802 2.04966 2.05871 2.08456 Alpha virt. eigenvalues -- 2.12756 2.16097 2.18512 2.19959 2.21861 Alpha virt. eigenvalues -- 2.23911 2.25067 2.28999 2.38162 2.40429 Alpha virt. eigenvalues -- 2.43832 2.44805 2.46306 2.47849 2.49885 Alpha virt. eigenvalues -- 2.50914 2.52169 2.53544 2.54198 2.56852 Alpha virt. eigenvalues -- 2.58285 2.61013 2.64808 2.67643 2.68800 Alpha virt. eigenvalues -- 2.69551 2.71750 2.73367 2.74927 2.77223 Alpha virt. eigenvalues -- 2.77277 2.77882 2.79245 2.80317 2.81442 Alpha virt. eigenvalues -- 2.82578 2.84250 2.86337 2.87561 2.87976 Alpha virt. eigenvalues -- 2.90017 2.90475 2.92147 2.93408 2.95389 Alpha virt. eigenvalues -- 2.96615 2.97940 2.98998 2.99630 3.01810 Alpha virt. eigenvalues -- 3.02324 3.03186 3.04415 3.05051 3.06656 Alpha virt. eigenvalues -- 3.08677 3.08954 3.11655 3.13847 3.14250 Alpha virt. eigenvalues -- 3.15437 3.17292 3.19002 3.20677 3.21932 Alpha virt. eigenvalues -- 3.23329 3.24016 3.25538 3.27075 3.28168 Alpha virt. eigenvalues -- 3.29098 3.30517 3.30834 3.31821 3.32671 Alpha virt. eigenvalues -- 3.33939 3.35044 3.35454 3.37635 3.38273 Alpha virt. eigenvalues -- 3.39362 3.39933 3.41386 3.42712 3.43724 Alpha virt. eigenvalues -- 3.45193 3.46495 3.48295 3.49357 3.49649 Alpha virt. eigenvalues -- 3.50700 3.51932 3.54297 3.54805 3.55999 Alpha virt. eigenvalues -- 3.58645 3.59958 3.60976 3.62038 3.64195 Alpha virt. eigenvalues -- 3.66108 3.66729 3.67913 3.69164 3.69824 Alpha virt. eigenvalues -- 3.70779 3.73052 3.76365 3.78170 3.79768 Alpha virt. eigenvalues -- 3.81540 3.82904 3.84521 3.85514 3.86735 Alpha virt. eigenvalues -- 3.88630 3.90256 3.91054 3.92739 3.93047 Alpha virt. eigenvalues -- 3.93973 3.95650 3.96355 3.97527 3.99651 Alpha virt. eigenvalues -- 4.00372 4.02068 4.02395 4.04071 4.05451 Alpha virt. eigenvalues -- 4.06346 4.06903 4.07383 4.08263 4.10299 Alpha virt. eigenvalues -- 4.11254 4.11835 4.13624 4.14123 4.15375 Alpha virt. eigenvalues -- 4.16182 4.17412 4.18341 4.19572 4.20559 Alpha virt. eigenvalues -- 4.22017 4.22470 4.23477 4.24135 4.24971 Alpha virt. eigenvalues -- 4.25862 4.29159 4.30308 4.32152 4.32592 Alpha virt. eigenvalues -- 4.35988 4.37242 4.40489 4.41307 4.45225 Alpha virt. eigenvalues -- 4.46010 4.47855 4.48874 4.51630 4.53117 Alpha virt. eigenvalues -- 4.54272 4.58351 4.60141 4.60923 4.62470 Alpha virt. eigenvalues -- 4.65421 4.66133 4.67761 4.67983 4.68719 Alpha virt. eigenvalues -- 4.70969 4.72528 4.73620 4.75848 4.76200 Alpha virt. eigenvalues -- 4.77333 4.77472 4.79990 4.83602 4.85020 Alpha virt. eigenvalues -- 4.86495 4.94946 4.99073 5.01668 5.06164 Alpha virt. eigenvalues -- 5.07669 5.09216 5.10167 5.11395 5.12480 Alpha virt. eigenvalues -- 5.15466 5.17238 5.18364 5.21089 5.21933 Alpha virt. eigenvalues -- 5.24811 5.25933 5.27253 5.28295 5.31778 Alpha virt. eigenvalues -- 5.33971 5.34541 5.35705 5.36886 5.38803 Alpha virt. eigenvalues -- 5.39794 5.40878 5.42092 5.44668 5.45828 Alpha virt. eigenvalues -- 5.46774 5.49453 5.51538 5.54091 5.56630 Alpha virt. eigenvalues -- 5.59370 5.60427 5.61121 5.63885 5.65077 Alpha virt. eigenvalues -- 5.65667 5.69345 5.71880 5.73828 5.76412 Alpha virt. eigenvalues -- 5.76941 5.89587 6.00989 6.05950 6.38023 Alpha virt. eigenvalues -- 6.45165 6.50227 6.57521 6.63099 6.69674 Alpha virt. eigenvalues -- 6.71870 6.73206 6.77775 6.78271 6.92366 Alpha virt. eigenvalues -- 7.07196 7.07295 7.30903 7.38025 7.39978 Alpha virt. eigenvalues -- 7.50137 7.73232 22.67306 22.76350 23.56155 Alpha virt. eigenvalues -- 23.61338 23.73929 23.77537 43.95275 44.33004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.203681 0.288527 0.245548 -0.033075 -0.017331 -0.050842 2 C 0.288527 4.789415 -0.022374 0.001606 -0.002203 0.011657 3 C 0.245548 -0.022374 4.842915 0.413504 0.392712 0.428377 4 H -0.033075 0.001606 0.413504 0.526872 -0.011518 -0.021174 5 H -0.017331 -0.002203 0.392712 -0.011518 0.512119 -0.013264 6 H -0.050842 0.011657 0.428377 -0.021174 -0.013264 0.535091 7 C 0.314183 -0.037534 -0.039571 -0.005055 -0.001743 0.003537 8 H -0.030689 -0.011930 0.006255 0.000196 -0.000330 -0.000183 9 H -0.030570 0.008568 -0.010481 0.000518 0.000158 0.000198 10 H -0.034273 -0.006988 -0.002125 -0.001303 0.000397 -0.000114 11 C -0.047225 0.330495 -0.001231 -0.000338 0.000662 -0.003467 12 H -0.002897 -0.032836 -0.003087 -0.000031 0.000082 0.000083 13 H 0.010242 -0.029292 -0.000083 0.000035 -0.000011 -0.000022 14 H -0.006529 -0.035691 -0.000063 0.000011 -0.000055 0.000242 15 C -0.042490 0.328766 -0.008145 0.000256 0.000001 -0.007799 16 H -0.011478 -0.027341 -0.001533 -0.000062 0.000185 0.000342 17 H 0.011815 -0.031689 0.000236 0.000011 0.000012 0.000100 18 H -0.009183 -0.027856 -0.002592 0.000254 0.000029 -0.000738 19 O 0.052556 0.016384 -0.003106 0.001384 -0.001344 0.001160 20 H -0.001985 -0.003760 0.000991 -0.000066 0.000203 -0.000098 21 H -0.010229 -0.015872 0.003188 -0.000228 0.000392 -0.000142 22 O -0.066566 0.228237 0.000912 -0.000121 0.000023 0.000101 23 H 0.005583 -0.022622 -0.000600 0.000024 0.000016 -0.000037 7 8 9 10 11 12 1 C 0.314183 -0.030689 -0.030570 -0.034273 -0.047225 -0.002897 2 C -0.037534 -0.011930 0.008568 -0.006988 0.330495 -0.032836 3 C -0.039571 0.006255 -0.010481 -0.002125 -0.001231 -0.003087 4 H -0.005055 0.000196 0.000518 -0.001303 -0.000338 -0.000031 5 H -0.001743 -0.000330 0.000158 0.000397 0.000662 0.000082 6 H 0.003537 -0.000183 0.000198 -0.000114 -0.003467 0.000083 7 C 4.822494 0.418657 0.417238 0.388147 -0.003390 0.001734 8 H 0.418657 0.509271 -0.017487 -0.014654 0.000469 0.000079 9 H 0.417238 -0.017487 0.520950 -0.015337 0.000001 -0.000038 10 H 0.388147 -0.014654 -0.015337 0.549206 0.000932 -0.000037 11 C -0.003390 0.000469 0.000001 0.000932 4.892233 0.406451 12 H 0.001734 0.000079 -0.000038 -0.000037 0.406451 0.557112 13 H 0.000074 -0.000221 0.000016 0.000032 0.398176 -0.017773 14 H -0.001172 0.000949 0.000150 -0.001969 0.415183 -0.013493 15 C 0.002309 0.000687 -0.000406 0.000107 -0.041899 -0.007746 16 H 0.000587 0.000011 -0.000008 -0.000064 0.007387 -0.000151 17 H -0.000434 -0.000046 0.000018 -0.000002 -0.011208 0.000562 18 H -0.000420 -0.000118 -0.000011 -0.000041 -0.007017 -0.000590 19 O -0.015397 -0.002163 -0.006080 0.004352 0.003517 -0.000025 20 H 0.000969 -0.000249 0.001376 -0.000033 -0.000217 0.000002 21 H 0.001947 0.000542 -0.000493 0.000026 0.000279 -0.000144 22 O -0.016794 0.017764 0.000271 0.000622 -0.032911 0.005061 23 H 0.001711 -0.001246 0.000029 -0.000094 -0.003810 0.000196 13 14 15 16 17 18 1 C 0.010242 -0.006529 -0.042490 -0.011478 0.011815 -0.009183 2 C -0.029292 -0.035691 0.328766 -0.027341 -0.031689 -0.027856 3 C -0.000083 -0.000063 -0.008145 -0.001533 0.000236 -0.002592 4 H 0.000035 0.000011 0.000256 -0.000062 0.000011 0.000254 5 H -0.000011 -0.000055 0.000001 0.000185 0.000012 0.000029 6 H -0.000022 0.000242 -0.007799 0.000342 0.000100 -0.000738 7 C 0.000074 -0.001172 0.002309 0.000587 -0.000434 -0.000420 8 H -0.000221 0.000949 0.000687 0.000011 -0.000046 -0.000118 9 H 0.000016 0.000150 -0.000406 -0.000008 0.000018 -0.000011 10 H 0.000032 -0.001969 0.000107 -0.000064 -0.000002 -0.000041 11 C 0.398176 0.415183 -0.041899 0.007387 -0.011208 -0.007017 12 H -0.017773 -0.013493 -0.007746 -0.000151 0.000562 -0.000590 13 H 0.558506 -0.020725 -0.011239 0.000074 0.003134 0.000367 14 H -0.020725 0.534197 0.008128 -0.000332 -0.000067 -0.000330 15 C -0.011239 0.008128 4.884582 0.410531 0.404143 0.405916 16 H 0.000074 -0.000332 0.410531 0.537984 -0.017657 -0.016874 17 H 0.003134 -0.000067 0.404143 -0.017657 0.555155 -0.018320 18 H 0.000367 -0.000330 0.405916 -0.016874 -0.018320 0.579490 19 O -0.000100 -0.000149 -0.023786 0.011515 0.000490 0.000508 20 H 0.000009 0.000003 0.001635 -0.000278 -0.000010 -0.000047 21 H -0.000019 -0.000020 0.004238 -0.000919 -0.000233 0.000183 22 O -0.002224 0.002675 -0.027085 0.000324 -0.002391 0.005913 23 H 0.003161 -0.000684 -0.005830 -0.000437 0.003451 0.000303 19 20 21 22 23 1 C 0.052556 -0.001985 -0.010229 -0.066566 0.005583 2 C 0.016384 -0.003760 -0.015872 0.228237 -0.022622 3 C -0.003106 0.000991 0.003188 0.000912 -0.000600 4 H 0.001384 -0.000066 -0.000228 -0.000121 0.000024 5 H -0.001344 0.000203 0.000392 0.000023 0.000016 6 H 0.001160 -0.000098 -0.000142 0.000101 -0.000037 7 C -0.015397 0.000969 0.001947 -0.016794 0.001711 8 H -0.002163 -0.000249 0.000542 0.017764 -0.001246 9 H -0.006080 0.001376 -0.000493 0.000271 0.000029 10 H 0.004352 -0.000033 0.000026 0.000622 -0.000094 11 C 0.003517 -0.000217 0.000279 -0.032911 -0.003810 12 H -0.000025 0.000002 -0.000144 0.005061 0.000196 13 H -0.000100 0.000009 -0.000019 -0.002224 0.003161 14 H -0.000149 0.000003 -0.000020 0.002675 -0.000684 15 C -0.023786 0.001635 0.004238 -0.027085 -0.005830 16 H 0.011515 -0.000278 -0.000919 0.000324 -0.000437 17 H 0.000490 -0.000010 -0.000233 -0.002391 0.003451 18 H 0.000508 -0.000047 0.000183 0.005913 0.000303 19 O 7.573135 0.321931 0.310160 -0.023993 0.000731 20 H 0.321931 0.440093 -0.011637 0.000231 0.000039 21 H 0.310160 -0.011637 0.433920 0.035244 -0.001579 22 O -0.023993 0.000231 0.035244 7.947980 0.329346 23 H 0.000731 0.000039 -0.001579 0.329346 0.480792 Mulliken charges: 1 1 C 0.263224 2 C 0.304332 3 C -0.239648 4 H 0.128300 5 H 0.140808 6 H 0.116992 7 C -0.252078 8 H 0.124434 9 H 0.131420 10 H 0.133213 11 C -0.303074 12 H 0.107485 13 H 0.107881 14 H 0.119744 15 C -0.274874 16 H 0.108193 17 H 0.102930 18 H 0.091172 19 O -0.221682 20 H 0.250896 21 H 0.251393 22 O -0.402621 23 H 0.211559 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263224 2 C 0.304332 3 C 0.146452 7 C 0.136990 11 C 0.032035 15 C 0.027421 19 O 0.280608 22 O -0.191062 APT charges: 1 1 C 0.279200 2 C 0.131553 3 C -1.053846 4 H 0.468297 5 H 0.411719 6 H 0.298299 7 C -1.079549 8 H 0.349961 9 H 0.485129 10 H 0.355130 11 C -1.050469 12 H 0.303745 13 H 0.451787 14 H 0.340012 15 C -1.030476 16 H 0.300825 17 H 0.457931 18 H 0.304137 19 O -0.753450 20 H 0.705746 21 H 0.428731 22 O -0.756560 23 H 0.652149 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.279200 2 C 0.131553 3 C 0.124469 7 C 0.110671 11 C 0.045075 15 C 0.032417 19 O 0.381027 22 O -0.104412 Electronic spatial extent (au): = 1006.3063 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.9247 Y= 0.9065 Z= -0.7369 Tot= 3.1494 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9080 YY= -37.8921 ZZ= -45.5753 XY= -4.4852 XZ= 2.2769 YZ= 2.0489 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8838 YY= 0.8997 ZZ= -6.7835 XY= -4.4852 XZ= 2.2769 YZ= 2.0489 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.4334 YYY= 4.9677 ZZZ= 12.7179 XYY= 3.8470 XXY= 5.8102 XXZ= -6.4435 XZZ= 1.9301 YZZ= 4.7287 YYZ= -4.9135 XYZ= 0.7207 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -322.9331 YYYY= -414.7362 ZZZZ= -338.0602 XXXY= 28.5516 XXXZ= 21.3290 YYYX= 29.9860 YYYZ= 23.0658 ZZZX= 0.4822 ZZZY= 11.5123 XXYY= -136.2507 XXZZ= -122.6090 YYZZ= -118.8823 XXYZ= 7.8332 YYXZ= -5.1627 ZZXY= 11.2698 N-N= 4.510937859755D+02 E-N=-1.795054950086D+03 KE= 3.860113023930D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 120.442 1.426 113.447 0.447 1.919 109.159 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15735 LenP2D= 32637. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003026685 -0.001269002 -0.000152167 2 6 -0.000250924 -0.000140590 0.000029434 3 6 -0.001453050 -0.000389711 0.000119678 4 1 -0.000813316 -0.000675392 -0.000580206 5 1 -0.000791854 0.000378216 0.001489985 6 1 -0.000691038 -0.000253101 -0.000782376 7 6 -0.000294177 -0.000037313 -0.000114459 8 1 -0.000532724 0.000255781 -0.000385754 9 1 0.000071776 0.000624801 -0.000730645 10 1 0.000209472 -0.001168358 0.000426706 11 6 -0.000684742 0.000074633 -0.000173788 12 1 -0.000807218 0.000290184 -0.000225606 13 1 -0.000119368 0.000406539 -0.000074342 14 1 -0.000757356 0.000105127 -0.000166858 15 6 0.000102112 -0.000340421 -0.000020360 16 1 0.000212786 -0.000755702 0.000255769 17 1 0.000302494 -0.000242852 0.000006895 18 1 0.000065852 -0.000172109 -0.000075539 19 8 0.003529906 0.001759746 0.000051118 20 1 0.003473726 0.001916608 0.000505120 21 1 0.002990427 0.000837271 0.000544960 22 8 -0.000419819 -0.000619729 0.000041354 23 1 -0.000316279 -0.000584627 0.000011082 ------------------------------------------------------------------- Cartesian Forces: Max 0.003529906 RMS 0.000988778 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt120 Step number 1 out of a maximum of 40 Point Number: 50 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 4.99295 # OF POINTS ALONG THE PATH = 120 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.383254 0.600158 -0.025872 2 6 0 0.441099 -0.674645 -0.159587 3 6 0 -0.349143 1.299115 1.300067 4 1 0 -0.158680 2.361908 1.164526 5 1 0 -1.311645 1.193695 1.793649 6 1 0 0.403816 0.882648 1.963303 7 6 0 -0.493581 1.485840 -1.218852 8 1 0 -0.580950 0.929875 -2.145044 9 1 0 -1.322200 2.180510 -1.096161 10 1 0 0.414669 2.094064 -1.256504 11 6 0 1.925632 -0.284120 -0.294293 12 1 0 2.291209 0.238019 0.588256 13 1 0 2.499686 -1.205913 -0.392473 14 1 0 2.102802 0.329341 -1.174096 15 6 0 0.256952 -1.632972 1.019584 16 1 0 -0.792666 -1.849637 1.195026 17 1 0 0.772913 -2.563971 0.791282 18 1 0 0.688559 -1.234191 1.934370 19 8 0 -2.056645 -0.236481 -0.049849 20 1 0 -2.804742 0.344795 -0.260472 21 1 0 -1.996444 -0.897487 -0.764709 22 8 0 -0.028481 -1.281323 -1.369923 23 1 0 0.481096 -2.079228 -1.542227 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523994 0.000000 3 C 1.499273 2.578914 0.000000 4 H 2.138047 3.366550 1.088199 0.000000 5 H 2.127171 3.221480 1.086805 1.757795 0.000000 6 H 2.157799 2.633100 1.086404 1.772754 1.751667 7 C 1.489901 2.581349 2.529956 2.561277 3.135241 8 H 2.153761 2.749747 3.472588 3.630742 4.014576 9 H 2.127122 3.484006 2.732325 2.548997 3.053672 10 H 2.093536 2.978200 2.784135 2.502370 3.618599 11 C 2.486957 1.540940 3.197377 3.670692 4.125943 12 H 2.767861 2.194341 2.933268 3.293167 3.917505 13 H 3.421641 2.138753 4.153996 4.713863 5.006345 14 H 2.751769 2.190542 3.615795 3.835985 4.605764 15 C 2.547491 1.530603 3.007184 4.019057 3.324112 16 H 2.767618 2.176640 3.181570 4.259105 3.144767 17 H 3.466435 2.140983 4.054788 5.027073 4.412502 18 H 2.890704 2.181510 2.810126 3.773911 3.148849 19 O 1.871036 2.538258 2.663811 3.439273 2.449268 20 H 2.446191 3.403662 3.062021 3.619531 2.677571 21 H 2.321896 2.521398 3.435398 4.209867 3.374491 22 O 2.339296 1.432996 3.726973 4.439990 4.216682 23 H 3.197740 1.971332 4.492342 5.240183 5.005399 6 7 8 9 10 6 H 0.000000 7 C 3.360844 0.000000 8 H 4.224987 1.083773 0.000000 9 H 3.744849 1.088222 1.792678 0.000000 10 H 3.440175 1.093741 1.770902 1.746395 0.000000 11 C 2.962096 3.136903 3.343953 4.155214 2.977351 12 H 2.422510 3.546513 4.024785 4.434778 3.220163 13 H 3.782121 4.109511 4.138045 5.154594 3.997961 14 H 3.610536 2.842656 2.916488 3.894038 2.443528 15 C 2.690821 3.911634 4.157540 4.638182 4.369925 16 H 3.080130 4.128156 4.350470 4.666050 4.797962 17 H 3.659105 4.695276 4.760454 5.519242 5.100888 18 H 2.136100 4.328837 4.789202 4.988732 4.618872 19 O 3.370326 2.603100 2.815654 2.734232 3.604837 20 H 3.940724 2.749899 2.973076 2.503229 3.796924 21 H 4.046255 2.853961 2.692249 3.168364 3.873591 22 O 3.997505 2.810041 2.407370 3.705798 3.406241 23 H 4.589927 3.710024 3.247466 4.647173 4.183589 11 12 13 14 15 11 C 0.000000 12 H 1.088655 0.000000 13 H 1.090357 1.757906 0.000000 14 H 1.087095 1.774746 1.767896 0.000000 15 C 2.515983 2.797294 2.684426 3.474200 0.000000 16 H 3.472472 3.773164 3.711349 4.329482 1.086011 17 H 2.775780 3.193367 2.495465 3.742001 1.088622 18 H 2.720281 2.558889 2.948759 3.755965 1.087265 19 O 3.990057 4.419973 4.670903 4.345697 2.906304 20 H 4.772119 5.167249 5.528026 4.991887 3.863169 21 H 3.997524 4.637226 4.522043 4.298432 2.966889 22 O 2.443349 3.394677 2.711591 2.678610 2.432051 23 H 2.620389 3.631130 2.481797 2.926885 2.610031 16 17 18 19 20 16 H 0.000000 17 H 1.767574 0.000000 18 H 1.766191 1.755586 0.000000 19 O 2.397838 3.759136 3.531103 0.000000 20 H 3.313979 4.729347 4.417429 0.970512 0.000000 21 H 2.489223 3.587145 3.821994 0.975489 1.565524 22 O 2.736042 2.637845 3.381526 2.635856 3.403346 23 H 3.027827 2.401124 3.583833 3.473189 4.279663 21 22 23 21 H 0.000000 22 O 2.094395 0.000000 23 H 2.852937 0.962295 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2361180 1.7289103 1.6546357 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 451.9100264601 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 451.8739357826 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15739 LenP2D= 32656. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.69D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001185 -0.000515 -0.000223 Rot= 1.000000 0.000045 0.000026 -0.000014 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6482700. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 1446. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1445 726. Iteration 1 A^-1*A deviation from unit magnitude is 5.00D-15 for 1446. Iteration 1 A^-1*A deviation from orthogonality is 1.54D-15 for 1360 493. Error on total polarization charges = 0.00922 SCF Done: E(RB3LYP) = -388.126652126 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20137648D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.23511 -19.16413 -10.31791 -10.27935 -10.20289 Alpha occ. eigenvalues -- -10.20200 -10.19065 -10.18325 -1.11478 -1.06534 Alpha occ. eigenvalues -- -0.87430 -0.79400 -0.74491 -0.71920 -0.67816 Alpha occ. eigenvalues -- -0.62110 -0.58292 -0.54312 -0.51905 -0.51425 Alpha occ. eigenvalues -- -0.47777 -0.47119 -0.44412 -0.44064 -0.43165 Alpha occ. eigenvalues -- -0.42773 -0.41318 -0.41010 -0.40590 -0.38827 Alpha occ. eigenvalues -- -0.38148 -0.36584 -0.31959 Alpha virt. eigenvalues -- -0.08766 -0.00341 0.02843 0.04577 0.05886 Alpha virt. eigenvalues -- 0.06569 0.07390 0.07486 0.08568 0.10004 Alpha virt. eigenvalues -- 0.10203 0.11191 0.11917 0.12162 0.13404 Alpha virt. eigenvalues -- 0.13575 0.14494 0.14653 0.15358 0.17465 Alpha virt. eigenvalues -- 0.17804 0.19570 0.21309 0.21654 0.23706 Alpha virt. eigenvalues -- 0.24686 0.25336 0.26197 0.27780 0.29136 Alpha virt. eigenvalues -- 0.29750 0.30711 0.32335 0.34952 0.35752 Alpha virt. eigenvalues -- 0.36337 0.37141 0.38409 0.38813 0.39057 Alpha virt. eigenvalues -- 0.39378 0.40122 0.41090 0.41867 0.42601 Alpha virt. eigenvalues -- 0.42804 0.43505 0.44119 0.44586 0.45493 Alpha virt. eigenvalues -- 0.46007 0.46226 0.47013 0.48887 0.49389 Alpha virt. eigenvalues -- 0.50948 0.51009 0.51642 0.53985 0.54324 Alpha virt. eigenvalues -- 0.55572 0.56859 0.59603 0.63108 0.64952 Alpha virt. eigenvalues -- 0.66554 0.67131 0.68635 0.70361 0.71562 Alpha virt. eigenvalues -- 0.73416 0.75011 0.76863 0.79254 0.79372 Alpha virt. eigenvalues -- 0.81324 0.82486 0.83290 0.87087 0.87659 Alpha virt. eigenvalues -- 0.89451 0.90823 0.90940 0.92128 0.93085 Alpha virt. eigenvalues -- 0.93640 0.94710 0.96822 0.97227 0.97398 Alpha virt. eigenvalues -- 0.98391 0.99990 1.01258 1.02049 1.03080 Alpha virt. eigenvalues -- 1.05179 1.05901 1.07392 1.08125 1.10113 Alpha virt. eigenvalues -- 1.11670 1.12457 1.14580 1.16144 1.16757 Alpha virt. eigenvalues -- 1.18337 1.19502 1.19927 1.21677 1.22109 Alpha virt. eigenvalues -- 1.24379 1.25904 1.27070 1.27848 1.27989 Alpha virt. eigenvalues -- 1.29149 1.30942 1.32866 1.34592 1.35203 Alpha virt. eigenvalues -- 1.36626 1.37904 1.38934 1.39834 1.41558 Alpha virt. eigenvalues -- 1.42592 1.45248 1.45878 1.47003 1.47894 Alpha virt. eigenvalues -- 1.48451 1.49838 1.50397 1.50644 1.51468 Alpha virt. eigenvalues -- 1.52290 1.53074 1.55489 1.55670 1.57269 Alpha virt. eigenvalues -- 1.58547 1.60091 1.61812 1.62793 1.64327 Alpha virt. eigenvalues -- 1.65726 1.66768 1.69979 1.72853 1.77299 Alpha virt. eigenvalues -- 1.79221 1.84306 1.85981 1.87267 1.90132 Alpha virt. eigenvalues -- 1.91169 1.92353 1.95129 1.95782 2.00689 Alpha virt. eigenvalues -- 2.02865 2.03837 2.04862 2.05938 2.08435 Alpha virt. eigenvalues -- 2.13041 2.16341 2.18793 2.20283 2.21562 Alpha virt. eigenvalues -- 2.24039 2.25143 2.29075 2.38605 2.40723 Alpha virt. eigenvalues -- 2.44053 2.44949 2.46497 2.48017 2.50182 Alpha virt. eigenvalues -- 2.50969 2.52568 2.53801 2.54173 2.56731 Alpha virt. eigenvalues -- 2.58679 2.61129 2.64907 2.67633 2.68769 Alpha virt. eigenvalues -- 2.69714 2.71886 2.73490 2.75132 2.77407 Alpha virt. eigenvalues -- 2.77449 2.78154 2.79255 2.80191 2.81768 Alpha virt. eigenvalues -- 2.82700 2.84482 2.86562 2.87946 2.88243 Alpha virt. eigenvalues -- 2.90060 2.90653 2.92242 2.93355 2.95003 Alpha virt. eigenvalues -- 2.96554 2.98204 2.99175 2.99845 3.02024 Alpha virt. eigenvalues -- 3.02815 3.03091 3.04523 3.05262 3.06695 Alpha virt. eigenvalues -- 3.08785 3.09121 3.11871 3.13728 3.14402 Alpha virt. eigenvalues -- 3.15965 3.17409 3.19015 3.20531 3.22131 Alpha virt. eigenvalues -- 3.23438 3.24350 3.25632 3.27380 3.28618 Alpha virt. eigenvalues -- 3.29089 3.30366 3.30935 3.32006 3.32673 Alpha virt. eigenvalues -- 3.34001 3.35241 3.35612 3.37315 3.38205 Alpha virt. eigenvalues -- 3.39420 3.40129 3.41458 3.42698 3.43768 Alpha virt. eigenvalues -- 3.45227 3.46770 3.48507 3.49210 3.49749 Alpha virt. eigenvalues -- 3.51016 3.52408 3.54227 3.54986 3.55997 Alpha virt. eigenvalues -- 3.58742 3.59911 3.61121 3.62152 3.64580 Alpha virt. eigenvalues -- 3.66435 3.67193 3.68082 3.69162 3.70029 Alpha virt. eigenvalues -- 3.70888 3.73129 3.76559 3.78365 3.79875 Alpha virt. eigenvalues -- 3.81908 3.83056 3.84918 3.85659 3.86958 Alpha virt. eigenvalues -- 3.89717 3.90572 3.91113 3.92872 3.93436 Alpha virt. eigenvalues -- 3.94319 3.95630 3.96527 3.97762 4.00122 Alpha virt. eigenvalues -- 4.00576 4.02241 4.02476 4.04035 4.05489 Alpha virt. eigenvalues -- 4.06474 4.07088 4.07708 4.08432 4.10332 Alpha virt. eigenvalues -- 4.11200 4.12087 4.13786 4.14406 4.15440 Alpha virt. eigenvalues -- 4.16636 4.17810 4.18522 4.19853 4.20752 Alpha virt. eigenvalues -- 4.22081 4.22907 4.23797 4.24822 4.25347 Alpha virt. eigenvalues -- 4.26298 4.29678 4.30665 4.32343 4.32755 Alpha virt. eigenvalues -- 4.36087 4.37419 4.40722 4.41476 4.45671 Alpha virt. eigenvalues -- 4.46378 4.47848 4.48804 4.52044 4.53588 Alpha virt. eigenvalues -- 4.54500 4.58528 4.60388 4.61061 4.62686 Alpha virt. eigenvalues -- 4.65622 4.66156 4.67855 4.68208 4.69065 Alpha virt. eigenvalues -- 4.71226 4.72647 4.73657 4.76102 4.76468 Alpha virt. eigenvalues -- 4.77507 4.77598 4.80006 4.84029 4.85074 Alpha virt. eigenvalues -- 4.86958 4.95573 4.98836 5.01304 5.05967 Alpha virt. eigenvalues -- 5.07607 5.09399 5.10386 5.11488 5.12599 Alpha virt. eigenvalues -- 5.15384 5.17212 5.18274 5.21066 5.21854 Alpha virt. eigenvalues -- 5.24768 5.25904 5.27415 5.28251 5.31356 Alpha virt. eigenvalues -- 5.33968 5.34657 5.35798 5.36982 5.38851 Alpha virt. eigenvalues -- 5.39887 5.41046 5.42128 5.44846 5.45785 Alpha virt. eigenvalues -- 5.46855 5.49540 5.51462 5.54162 5.56721 Alpha virt. eigenvalues -- 5.59404 5.60522 5.61306 5.64005 5.65439 Alpha virt. eigenvalues -- 5.65547 5.69634 5.72018 5.74018 5.76516 Alpha virt. eigenvalues -- 5.76940 5.89597 6.00910 6.05478 6.37803 Alpha virt. eigenvalues -- 6.45232 6.50377 6.57816 6.63335 6.69869 Alpha virt. eigenvalues -- 6.71892 6.73186 6.78316 6.80025 6.92354 Alpha virt. eigenvalues -- 7.07142 7.09367 7.30008 7.38027 7.40381 Alpha virt. eigenvalues -- 7.50027 7.73554 22.66307 22.75720 23.56306 Alpha virt. eigenvalues -- 23.61501 23.73596 23.77444 43.97267 44.32899 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193548 0.288669 0.245563 -0.033644 -0.017240 -0.051299 2 C 0.288669 4.798332 -0.022943 0.001575 -0.001999 0.011356 3 C 0.245563 -0.022943 4.846249 0.414483 0.392822 0.428750 4 H -0.033644 0.001575 0.414483 0.528644 -0.011783 -0.021504 5 H -0.017240 -0.001999 0.392822 -0.011783 0.514282 -0.013490 6 H -0.051299 0.011356 0.428750 -0.021504 -0.013490 0.537027 7 C 0.317402 -0.037734 -0.040399 -0.005547 -0.001256 0.003530 8 H -0.029836 -0.012271 0.006516 0.000208 -0.000339 -0.000187 9 H -0.030847 0.008758 -0.010680 0.000532 0.000205 0.000183 10 H -0.035241 -0.007261 -0.002100 -0.001306 0.000372 -0.000098 11 C -0.048667 0.331512 -0.000721 -0.000282 0.000594 -0.003447 12 H -0.002682 -0.033584 -0.002774 -0.000048 0.000083 0.000047 13 H 0.010221 -0.029049 -0.000123 0.000034 -0.000009 -0.000025 14 H -0.006941 -0.035493 -0.000125 0.000007 -0.000054 0.000252 15 C -0.041672 0.329602 -0.008622 0.000264 0.000101 -0.007806 16 H -0.012068 -0.026525 -0.001298 -0.000062 0.000156 0.000357 17 H 0.011604 -0.031773 0.000233 0.000011 0.000011 0.000097 18 H -0.008679 -0.029102 -0.002842 0.000257 0.000024 -0.000685 19 O 0.061668 0.014919 -0.002389 0.001471 -0.001622 0.001197 20 H -0.002558 -0.003506 0.000949 -0.000056 0.000249 -0.000104 21 H -0.011065 -0.016380 0.003134 -0.000241 0.000440 -0.000149 22 O -0.064665 0.224708 0.000928 -0.000123 0.000018 0.000109 23 H 0.005412 -0.022516 -0.000610 0.000024 0.000017 -0.000040 7 8 9 10 11 12 1 C 0.317402 -0.029836 -0.030847 -0.035241 -0.048667 -0.002682 2 C -0.037734 -0.012271 0.008758 -0.007261 0.331512 -0.033584 3 C -0.040399 0.006516 -0.010680 -0.002100 -0.000721 -0.002774 4 H -0.005547 0.000208 0.000532 -0.001306 -0.000282 -0.000048 5 H -0.001256 -0.000339 0.000205 0.000372 0.000594 0.000083 6 H 0.003530 -0.000187 0.000183 -0.000098 -0.003447 0.000047 7 C 4.825699 0.417341 0.417569 0.390252 -0.003297 0.001561 8 H 0.417341 0.510322 -0.017491 -0.014731 0.000468 0.000086 9 H 0.417569 -0.017491 0.522582 -0.015824 -0.000037 -0.000037 10 H 0.390252 -0.014731 -0.015824 0.551574 0.001082 -0.000047 11 C -0.003297 0.000468 -0.000037 0.001082 4.891711 0.406743 12 H 0.001561 0.000086 -0.000037 -0.000047 0.406743 0.558771 13 H 0.000101 -0.000222 0.000017 0.000028 0.398510 -0.017904 14 H -0.000972 0.000950 0.000152 -0.002053 0.415163 -0.013699 15 C 0.002276 0.000672 -0.000407 0.000097 -0.042602 -0.007820 16 H 0.000533 0.000008 -0.000012 -0.000060 0.007500 -0.000148 17 H -0.000423 -0.000046 0.000018 -0.000003 -0.011324 0.000567 18 H -0.000375 -0.000117 -0.000011 -0.000041 -0.007011 -0.000577 19 O -0.017441 -0.002127 -0.006173 0.004381 0.003570 -0.000025 20 H 0.000956 -0.000281 0.001537 -0.000024 -0.000225 0.000002 21 H 0.002024 0.000562 -0.000520 0.000047 0.000325 -0.000155 22 O -0.017473 0.017726 0.000283 0.000608 -0.032725 0.005080 23 H 0.001722 -0.001236 0.000030 -0.000100 -0.003636 0.000180 13 14 15 16 17 18 1 C 0.010221 -0.006941 -0.041672 -0.012068 0.011604 -0.008679 2 C -0.029049 -0.035493 0.329602 -0.026525 -0.031773 -0.029102 3 C -0.000123 -0.000125 -0.008622 -0.001298 0.000233 -0.002842 4 H 0.000034 0.000007 0.000264 -0.000062 0.000011 0.000257 5 H -0.000009 -0.000054 0.000101 0.000156 0.000011 0.000024 6 H -0.000025 0.000252 -0.007806 0.000357 0.000097 -0.000685 7 C 0.000101 -0.000972 0.002276 0.000533 -0.000423 -0.000375 8 H -0.000222 0.000950 0.000672 0.000008 -0.000046 -0.000117 9 H 0.000017 0.000152 -0.000407 -0.000012 0.000018 -0.000011 10 H 0.000028 -0.002053 0.000097 -0.000060 -0.000003 -0.000041 11 C 0.398510 0.415163 -0.042602 0.007500 -0.011324 -0.007011 12 H -0.017904 -0.013699 -0.007820 -0.000148 0.000567 -0.000577 13 H 0.559035 -0.020923 -0.011244 0.000071 0.003138 0.000358 14 H -0.020923 0.535966 0.008166 -0.000335 -0.000073 -0.000331 15 C -0.011244 0.008166 4.882765 0.409975 0.404716 0.406905 16 H 0.000071 -0.000335 0.409975 0.539063 -0.017681 -0.016954 17 H 0.003138 -0.000073 0.404716 -0.017681 0.555148 -0.018365 18 H 0.000358 -0.000331 0.406905 -0.016954 -0.018365 0.579500 19 O -0.000105 -0.000147 -0.023014 0.011032 0.000471 0.000508 20 H 0.000010 0.000002 0.001540 -0.000239 -0.000007 -0.000048 21 H -0.000022 -0.000022 0.004312 -0.000865 -0.000238 0.000195 22 O -0.002269 0.002680 -0.027510 0.000379 -0.002373 0.005935 23 H 0.003171 -0.000690 -0.005862 -0.000426 0.003516 0.000300 19 20 21 22 23 1 C 0.061668 -0.002558 -0.011065 -0.064665 0.005412 2 C 0.014919 -0.003506 -0.016380 0.224708 -0.022516 3 C -0.002389 0.000949 0.003134 0.000928 -0.000610 4 H 0.001471 -0.000056 -0.000241 -0.000123 0.000024 5 H -0.001622 0.000249 0.000440 0.000018 0.000017 6 H 0.001197 -0.000104 -0.000149 0.000109 -0.000040 7 C -0.017441 0.000956 0.002024 -0.017473 0.001722 8 H -0.002127 -0.000281 0.000562 0.017726 -0.001236 9 H -0.006173 0.001537 -0.000520 0.000283 0.000030 10 H 0.004381 -0.000024 0.000047 0.000608 -0.000100 11 C 0.003570 -0.000225 0.000325 -0.032725 -0.003636 12 H -0.000025 0.000002 -0.000155 0.005080 0.000180 13 H -0.000105 0.000010 -0.000022 -0.002269 0.003171 14 H -0.000147 0.000002 -0.000022 0.002680 -0.000690 15 C -0.023014 0.001540 0.004312 -0.027510 -0.005862 16 H 0.011032 -0.000239 -0.000865 0.000379 -0.000426 17 H 0.000471 -0.000007 -0.000238 -0.002373 0.003516 18 H 0.000508 -0.000048 0.000195 0.005935 0.000300 19 O 7.539783 0.324471 0.312319 -0.024868 0.000745 20 H 0.324471 0.436364 -0.012165 0.000185 0.000044 21 H 0.312319 -0.012165 0.430031 0.037201 -0.001673 22 O -0.024868 0.000185 0.037201 7.950821 0.329431 23 H 0.000745 0.000044 -0.001673 0.329431 0.480648 Mulliken charges: 1 1 C 0.263016 2 C 0.300705 3 C -0.244002 4 H 0.127087 5 H 0.138418 6 H 0.115930 7 C -0.256050 8 H 0.124026 9 H 0.130173 10 H 0.130448 11 C -0.303204 12 H 0.106381 13 H 0.107201 14 H 0.118521 15 C -0.274832 16 H 0.107599 17 H 0.102777 18 H 0.091157 19 O -0.198624 20 H 0.252905 21 H 0.252907 22 O -0.404086 23 H 0.211549 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263016 2 C 0.300705 3 C 0.137433 7 C 0.128597 11 C 0.028899 15 C 0.026700 19 O 0.307188 22 O -0.192537 Electronic spatial extent (au): = 1003.0463 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.1476 Y= 0.7992 Z= -0.7402 Tot= 3.3308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.6556 YY= -38.1176 ZZ= -45.7590 XY= -4.4159 XZ= 2.2542 YZ= 2.0395 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.1885 YY= 0.7265 ZZ= -6.9150 XY= -4.4159 XZ= 2.2542 YZ= 2.0395 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1625 YYY= 4.5695 ZZZ= 12.7118 XYY= 3.8304 XXY= 5.7163 XXZ= -6.2618 XZZ= 1.9895 YZZ= 4.5605 YYZ= -4.8710 XYZ= 0.7851 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.9717 YYYY= -416.1768 ZZZZ= -339.2257 XXXY= 29.9635 XXXZ= 21.0242 YYYX= 31.0383 YYYZ= 23.2633 ZZZX= 0.5866 ZZZY= 11.5654 XXYY= -135.6690 XXZZ= -122.2348 YYZZ= -119.4536 XXYZ= 7.6940 YYXZ= -5.1484 ZZXY= 11.6108 N-N= 4.518739357826D+02 E-N=-1.796570646221D+03 KE= 3.860059941148D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 119.308 1.406 112.795 0.569 1.971 108.750 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15739 LenP2D= 32656. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003455817 -0.001492811 -0.000144386 2 6 -0.000304281 -0.000174302 0.000035687 3 6 -0.001547009 -0.000436506 0.000077301 4 1 -0.000835958 -0.000706115 -0.000629670 5 1 -0.000838172 0.000413292 0.001547588 6 1 -0.000728926 -0.000281365 -0.000810722 7 6 -0.000335335 -0.000075153 -0.000124316 8 1 -0.000488856 0.000289410 -0.000407647 9 1 0.000092065 0.000624058 -0.000785335 10 1 0.000230560 -0.001193250 0.000517785 11 6 -0.000770648 0.000108386 -0.000185060 12 1 -0.000867181 0.000316992 -0.000244096 13 1 -0.000155768 0.000442854 -0.000088871 14 1 -0.000821683 0.000124252 -0.000185532 15 6 0.000107505 -0.000349744 -0.000022462 16 1 0.000230809 -0.000811013 0.000273874 17 1 0.000326278 -0.000251529 0.000001464 18 1 0.000073342 -0.000187512 -0.000072498 19 8 0.004095968 0.002009594 0.000003462 20 1 0.003657439 0.001994697 0.000572247 21 1 0.003224941 0.000910728 0.000567759 22 8 -0.000480378 -0.000644841 0.000068471 23 1 -0.000408894 -0.000630123 0.000034957 ------------------------------------------------------------------- Cartesian Forces: Max 0.004095968 RMS 0.001085656 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt121 Step number 1 out of a maximum of 40 Point Number: 51 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 5.09292 # OF POINTS ALONG THE PATH = 121 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.403340 0.591913 -0.026642 2 6 0 0.439332 -0.675898 -0.159394 3 6 0 -0.358508 1.296345 1.300403 4 1 0 -0.163434 2.357769 1.160713 5 1 0 -1.316561 1.196208 1.802751 6 1 0 0.399622 0.880944 1.958559 7 6 0 -0.495711 1.485376 -1.219694 8 1 0 -0.583624 0.931629 -2.147451 9 1 0 -1.321716 2.184026 -1.100801 10 1 0 0.416058 2.087163 -1.253247 11 6 0 1.921030 -0.283486 -0.295371 12 1 0 2.286133 0.239896 0.586830 13 1 0 2.498672 -1.203267 -0.393011 14 1 0 2.097961 0.330114 -1.175185 15 6 0 0.257591 -1.635088 1.019484 16 1 0 -0.791313 -1.854377 1.196650 17 1 0 0.774811 -2.565410 0.791287 18 1 0 0.688991 -1.235274 1.933957 19 8 0 -2.032634 -0.224612 -0.050131 20 1 0 -2.783194 0.356249 -0.256850 21 1 0 -1.977394 -0.892071 -0.761281 22 8 0 -0.031320 -1.285237 -1.369607 23 1 0 0.478550 -2.082911 -1.541970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528092 0.000000 3 C 1.503091 2.580175 0.000000 4 H 2.141405 3.362908 1.088204 0.000000 5 H 2.132093 3.230782 1.086390 1.758163 0.000000 6 H 2.160859 2.628890 1.086503 1.770481 1.751842 7 C 1.493380 2.582566 2.530899 2.556916 3.145248 8 H 2.155398 2.753716 3.474391 3.626898 4.026324 9 H 2.128862 3.488080 2.735238 2.546812 3.066989 10 H 2.100416 2.971794 2.783249 2.497247 3.624209 11 C 2.498246 1.538800 3.199790 3.666251 4.132021 12 H 2.780923 2.192305 2.935881 3.288633 3.920764 13 H 3.431993 2.138592 4.156825 4.709761 5.013467 14 H 2.764815 2.189735 3.618892 3.831673 4.612719 15 C 2.547694 1.530630 3.008620 4.017476 3.332822 16 H 2.762481 2.177650 3.182001 4.258838 3.154253 17 H 3.467815 2.141634 4.056694 5.025383 4.421161 18 H 2.894088 2.181135 2.812070 3.772862 3.154608 19 O 1.822598 2.515197 2.634378 3.410095 2.442266 20 H 2.402548 3.385188 3.031158 3.588692 2.664301 21 H 2.284633 2.499913 3.414747 4.188791 3.372220 22 O 2.337872 1.434371 3.728347 4.437507 4.227678 23 H 3.198223 1.973002 4.494343 5.237965 5.016194 6 7 8 9 10 6 H 0.000000 7 C 3.356822 0.000000 8 H 4.222400 1.084019 0.000000 9 H 3.744424 1.088361 1.791299 0.000000 10 H 3.430879 1.092976 1.770375 1.747135 0.000000 11 C 2.958171 3.134307 3.343650 4.153640 2.966890 12 H 2.418988 3.543079 4.023716 4.432190 3.208653 13 H 3.778866 4.108350 4.139613 5.154618 3.988009 14 H 3.606677 2.839674 2.915137 3.890593 2.433539 15 C 2.689322 3.913909 4.162349 4.644938 4.364123 16 H 3.079092 4.132802 4.357519 4.676356 4.795360 17 H 3.657956 4.697568 4.765586 5.525628 5.094630 18 H 2.136051 4.330239 4.793005 4.994427 4.612087 19 O 3.342598 2.579548 2.799156 2.722287 3.576015 20 H 3.913267 2.726641 2.956947 2.487758 3.771483 21 H 4.023844 2.838623 2.681406 3.163472 3.853113 22 O 3.994338 2.813259 2.413415 3.711221 3.403934 23 H 4.587414 3.712912 3.253040 4.652132 4.180524 11 12 13 14 15 11 C 0.000000 12 H 1.088810 0.000000 13 H 1.090506 1.757265 0.000000 14 H 1.087144 1.774330 1.767378 0.000000 15 C 2.514498 2.796021 2.684037 3.473550 0.000000 16 H 3.471402 3.772073 3.711465 4.329609 1.086129 17 H 2.775216 3.193061 2.495936 3.741898 1.088618 18 H 2.719140 2.557682 2.948008 3.755316 1.087298 19 O 3.961700 4.390129 4.648448 4.316861 2.894590 20 H 4.747680 5.140370 5.508969 4.966860 3.852379 21 H 3.973054 4.612636 4.501959 4.274760 2.952687 22 O 2.443186 3.394741 2.713176 2.679738 2.431793 23 H 2.621581 3.632434 2.484909 2.929115 2.609677 16 17 18 19 20 16 H 0.000000 17 H 1.767097 0.000000 18 H 1.765845 1.755654 0.000000 19 O 2.398223 3.750875 3.516430 0.000000 20 H 3.311664 4.721660 4.403254 0.971325 0.000000 21 H 2.483207 3.575635 3.806797 0.976876 1.569097 22 O 2.736272 2.637832 3.381549 2.621297 3.391977 23 H 3.027346 2.400972 3.583970 3.461922 4.270832 21 22 23 21 H 0.000000 22 O 2.076498 0.000000 23 H 2.838880 0.962269 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2523295 1.7295827 1.6644700 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 452.7452430487 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 452.7092829887 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15740 LenP2D= 32674. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.70D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001097 -0.000421 -0.000308 Rot= 1.000000 0.000042 0.000046 0.000007 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6429888. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.59D-15 for 1444 773. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 1.68D-15 for 1177 235. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -388.127613936 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20029627D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.24293 -19.16416 -10.31642 -10.27848 -10.20174 Alpha occ. eigenvalues -- -10.20086 -10.18949 -10.18291 -1.12274 -1.06508 Alpha occ. eigenvalues -- -0.87243 -0.79320 -0.74354 -0.71878 -0.67913 Alpha occ. eigenvalues -- -0.62625 -0.58595 -0.54568 -0.51928 -0.51355 Alpha occ. eigenvalues -- -0.48022 -0.47070 -0.44353 -0.44017 -0.43070 Alpha occ. eigenvalues -- -0.42753 -0.41377 -0.40962 -0.40574 -0.38725 Alpha occ. eigenvalues -- -0.38171 -0.36529 -0.31953 Alpha virt. eigenvalues -- -0.07815 -0.00363 0.02803 0.04585 0.05908 Alpha virt. eigenvalues -- 0.06569 0.07316 0.07478 0.08581 0.10009 Alpha virt. eigenvalues -- 0.10148 0.11214 0.11925 0.12163 0.13430 Alpha virt. eigenvalues -- 0.13577 0.14503 0.14657 0.15377 0.17466 Alpha virt. eigenvalues -- 0.17788 0.19603 0.21317 0.21642 0.23762 Alpha virt. eigenvalues -- 0.24664 0.25361 0.26170 0.27750 0.29097 Alpha virt. eigenvalues -- 0.29542 0.30739 0.32361 0.34921 0.35813 Alpha virt. eigenvalues -- 0.36344 0.37143 0.38372 0.38805 0.39040 Alpha virt. eigenvalues -- 0.39396 0.40149 0.41050 0.41815 0.42626 Alpha virt. eigenvalues -- 0.42688 0.43510 0.44109 0.44567 0.45452 Alpha virt. eigenvalues -- 0.45950 0.46217 0.47044 0.48881 0.49333 Alpha virt. eigenvalues -- 0.50919 0.50956 0.51859 0.53945 0.54367 Alpha virt. eigenvalues -- 0.55590 0.56860 0.59610 0.63195 0.65015 Alpha virt. eigenvalues -- 0.66657 0.67167 0.68762 0.70347 0.71554 Alpha virt. eigenvalues -- 0.73559 0.75113 0.76933 0.79342 0.79770 Alpha virt. eigenvalues -- 0.81425 0.82542 0.83433 0.87182 0.87786 Alpha virt. eigenvalues -- 0.89506 0.90862 0.91082 0.92086 0.93025 Alpha virt. eigenvalues -- 0.93725 0.94968 0.96970 0.97295 0.97541 Alpha virt. eigenvalues -- 0.98480 1.00044 1.01306 1.02057 1.03247 Alpha virt. eigenvalues -- 1.05155 1.05879 1.07613 1.08050 1.10157 Alpha virt. eigenvalues -- 1.11856 1.12356 1.14535 1.16011 1.16849 Alpha virt. eigenvalues -- 1.18393 1.19490 1.20067 1.21953 1.22150 Alpha virt. eigenvalues -- 1.24458 1.25938 1.27350 1.27787 1.28133 Alpha virt. eigenvalues -- 1.29257 1.30868 1.32846 1.34586 1.35354 Alpha virt. eigenvalues -- 1.36736 1.37991 1.38961 1.39939 1.41613 Alpha virt. eigenvalues -- 1.42796 1.45163 1.45950 1.47226 1.48095 Alpha virt. eigenvalues -- 1.48722 1.49794 1.50522 1.50983 1.51397 Alpha virt. eigenvalues -- 1.52276 1.53129 1.55459 1.55783 1.57223 Alpha virt. eigenvalues -- 1.58594 1.60345 1.61899 1.62775 1.64651 Alpha virt. eigenvalues -- 1.65803 1.66948 1.70387 1.72789 1.77310 Alpha virt. eigenvalues -- 1.79747 1.84133 1.85972 1.87168 1.89890 Alpha virt. eigenvalues -- 1.91261 1.92339 1.95430 1.95863 2.00537 Alpha virt. eigenvalues -- 2.03378 2.03891 2.04783 2.06036 2.08434 Alpha virt. eigenvalues -- 2.13357 2.16524 2.19123 2.20507 2.21452 Alpha virt. eigenvalues -- 2.24240 2.25260 2.29159 2.38980 2.41035 Alpha virt. eigenvalues -- 2.44272 2.45102 2.46699 2.48141 2.50564 Alpha virt. eigenvalues -- 2.50937 2.52930 2.54022 2.54451 2.56612 Alpha virt. eigenvalues -- 2.59111 2.61308 2.65044 2.67533 2.68695 Alpha virt. eigenvalues -- 2.69947 2.72069 2.73625 2.75295 2.77539 Alpha virt. eigenvalues -- 2.77591 2.78445 2.79184 2.80078 2.82084 Alpha virt. eigenvalues -- 2.82877 2.84750 2.86721 2.88215 2.88585 Alpha virt. eigenvalues -- 2.90126 2.90896 2.92329 2.93331 2.94561 Alpha virt. eigenvalues -- 2.96534 2.98266 2.99406 3.00075 3.02183 Alpha virt. eigenvalues -- 3.02958 3.03587 3.04578 3.05529 3.06762 Alpha virt. eigenvalues -- 3.08856 3.09356 3.12064 3.13514 3.14663 Alpha virt. eigenvalues -- 3.16467 3.17565 3.19004 3.20390 3.22251 Alpha virt. eigenvalues -- 3.23508 3.24682 3.25722 3.27488 3.28978 Alpha virt. eigenvalues -- 3.29251 3.30280 3.31207 3.32187 3.32698 Alpha virt. eigenvalues -- 3.34146 3.35532 3.35851 3.36863 3.38223 Alpha virt. eigenvalues -- 3.39434 3.40441 3.41558 3.42647 3.43820 Alpha virt. eigenvalues -- 3.45278 3.47012 3.48715 3.49093 3.49896 Alpha virt. eigenvalues -- 3.51277 3.52966 3.54165 3.55114 3.56067 Alpha virt. eigenvalues -- 3.58828 3.59879 3.61285 3.62246 3.64998 Alpha virt. eigenvalues -- 3.66773 3.67566 3.68284 3.69266 3.70340 Alpha virt. eigenvalues -- 3.71075 3.73246 3.76792 3.78538 3.79940 Alpha virt. eigenvalues -- 3.82264 3.83138 3.85294 3.85822 3.87170 Alpha virt. eigenvalues -- 3.90590 3.90889 3.91311 3.92991 3.93955 Alpha virt. eigenvalues -- 3.94666 3.95717 3.96854 3.98057 4.00451 Alpha virt. eigenvalues -- 4.00872 4.02293 4.02709 4.04018 4.05570 Alpha virt. eigenvalues -- 4.06554 4.07284 4.07936 4.08790 4.10414 Alpha virt. eigenvalues -- 4.11211 4.12397 4.13939 4.14654 4.15482 Alpha virt. eigenvalues -- 4.17143 4.18242 4.18723 4.20145 4.20929 Alpha virt. eigenvalues -- 4.22144 4.23310 4.24099 4.25294 4.25897 Alpha virt. eigenvalues -- 4.27059 4.29987 4.31155 4.32632 4.32970 Alpha virt. eigenvalues -- 4.36147 4.37603 4.40895 4.41671 4.46213 Alpha virt. eigenvalues -- 4.46636 4.47835 4.48987 4.52341 4.54128 Alpha virt. eigenvalues -- 4.54770 4.58680 4.60587 4.61232 4.62926 Alpha virt. eigenvalues -- 4.65737 4.66154 4.67951 4.68395 4.69118 Alpha virt. eigenvalues -- 4.71741 4.72716 4.73727 4.76364 4.76761 Alpha virt. eigenvalues -- 4.77606 4.77886 4.80016 4.84391 4.85116 Alpha virt. eigenvalues -- 4.87799 4.96238 4.98515 5.00853 5.05746 Alpha virt. eigenvalues -- 5.07522 5.09535 5.10601 5.11526 5.12785 Alpha virt. eigenvalues -- 5.15283 5.17225 5.18296 5.20997 5.21954 Alpha virt. eigenvalues -- 5.24697 5.25881 5.27594 5.28228 5.30952 Alpha virt. eigenvalues -- 5.33918 5.34773 5.35886 5.37085 5.38927 Alpha virt. eigenvalues -- 5.39981 5.41167 5.42164 5.44898 5.45795 Alpha virt. eigenvalues -- 5.46935 5.49648 5.51398 5.54243 5.56815 Alpha virt. eigenvalues -- 5.59270 5.60807 5.61765 5.64136 5.65358 Alpha virt. eigenvalues -- 5.66049 5.69920 5.72190 5.74193 5.76640 Alpha virt. eigenvalues -- 5.77024 5.89634 6.00873 6.05196 6.37595 Alpha virt. eigenvalues -- 6.45285 6.50559 6.58091 6.63646 6.70002 Alpha virt. eigenvalues -- 6.71922 6.73182 6.78342 6.82541 6.92356 Alpha virt. eigenvalues -- 7.07086 7.11400 7.29160 7.38037 7.41026 Alpha virt. eigenvalues -- 7.49889 7.73873 22.65164 22.75115 23.56444 Alpha virt. eigenvalues -- 23.61661 23.73270 23.77356 43.99684 44.32788 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.180235 0.288736 0.246789 -0.034126 -0.017355 -0.051650 2 C 0.288736 4.808184 -0.023653 0.001543 -0.001763 0.011006 3 C 0.246789 -0.023653 4.849631 0.415427 0.392962 0.429016 4 H -0.034126 0.001543 0.415427 0.530567 -0.012077 -0.021844 5 H -0.017355 -0.001763 0.392962 -0.012077 0.516669 -0.013738 6 H -0.051650 0.011006 0.429016 -0.021844 -0.013738 0.539130 7 C 0.320801 -0.037856 -0.041302 -0.006075 -0.000772 0.003538 8 H -0.029031 -0.012598 0.006790 0.000221 -0.000349 -0.000192 9 H -0.031189 0.008968 -0.010854 0.000550 0.000246 0.000167 10 H -0.035994 -0.007561 -0.002095 -0.001315 0.000349 -0.000082 11 C -0.049647 0.332348 -0.000298 -0.000228 0.000531 -0.003429 12 H -0.002440 -0.034346 -0.002482 -0.000066 0.000083 0.000012 13 H 0.010192 -0.028826 -0.000160 0.000033 -0.000007 -0.000028 14 H -0.007349 -0.035301 -0.000173 0.000004 -0.000054 0.000261 15 C -0.040852 0.330456 -0.009100 0.000275 0.000193 -0.007808 16 H -0.012620 -0.025763 -0.001070 -0.000062 0.000131 0.000374 17 H 0.011378 -0.031861 0.000230 0.000011 0.000010 0.000094 18 H -0.008195 -0.030340 -0.003096 0.000260 0.000020 -0.000630 19 O 0.072274 0.012979 -0.001992 0.001560 -0.001797 0.001235 20 H -0.003316 -0.003197 0.000908 -0.000042 0.000294 -0.000111 21 H -0.012145 -0.016824 0.003090 -0.000256 0.000482 -0.000158 22 O -0.062833 0.221286 0.000941 -0.000125 0.000012 0.000118 23 H 0.005247 -0.022448 -0.000622 0.000024 0.000019 -0.000042 7 8 9 10 11 12 1 C 0.320801 -0.029031 -0.031189 -0.035994 -0.049647 -0.002440 2 C -0.037856 -0.012598 0.008968 -0.007561 0.332348 -0.034346 3 C -0.041302 0.006790 -0.010854 -0.002095 -0.000298 -0.002482 4 H -0.006075 0.000221 0.000550 -0.001315 -0.000228 -0.000066 5 H -0.000772 -0.000349 0.000246 0.000349 0.000531 0.000083 6 H 0.003538 -0.000192 0.000167 -0.000082 -0.003429 0.000012 7 C 4.829812 0.415969 0.417808 0.392384 -0.003186 0.001386 8 H 0.415969 0.511507 -0.017489 -0.014825 0.000458 0.000093 9 H 0.417808 -0.017489 0.524257 -0.016302 -0.000075 -0.000037 10 H 0.392384 -0.014825 -0.016302 0.553953 0.001214 -0.000057 11 C -0.003186 0.000458 -0.000075 0.001214 4.890961 0.407037 12 H 0.001386 0.000093 -0.000037 -0.000057 0.407037 0.560445 13 H 0.000125 -0.000222 0.000018 0.000025 0.398857 -0.018043 14 H -0.000794 0.000953 0.000154 -0.002136 0.415148 -0.013913 15 C 0.002255 0.000660 -0.000407 0.000086 -0.043259 -0.007869 16 H 0.000477 0.000004 -0.000016 -0.000055 0.007619 -0.000145 17 H -0.000412 -0.000046 0.000018 -0.000004 -0.011440 0.000572 18 H -0.000327 -0.000117 -0.000011 -0.000040 -0.006994 -0.000566 19 O -0.019623 -0.002045 -0.006195 0.004391 0.003583 -0.000024 20 H 0.000976 -0.000321 0.001711 -0.000014 -0.000233 0.000002 21 H 0.002120 0.000582 -0.000551 0.000071 0.000380 -0.000167 22 O -0.018194 0.017690 0.000296 0.000593 -0.032565 0.005098 23 H 0.001735 -0.001226 0.000031 -0.000105 -0.003444 0.000163 13 14 15 16 17 18 1 C 0.010192 -0.007349 -0.040852 -0.012620 0.011378 -0.008195 2 C -0.028826 -0.035301 0.330456 -0.025763 -0.031861 -0.030340 3 C -0.000160 -0.000173 -0.009100 -0.001070 0.000230 -0.003096 4 H 0.000033 0.000004 0.000275 -0.000062 0.000011 0.000260 5 H -0.000007 -0.000054 0.000193 0.000131 0.000010 0.000020 6 H -0.000028 0.000261 -0.007808 0.000374 0.000094 -0.000630 7 C 0.000125 -0.000794 0.002255 0.000477 -0.000412 -0.000327 8 H -0.000222 0.000953 0.000660 0.000004 -0.000046 -0.000117 9 H 0.000018 0.000154 -0.000407 -0.000016 0.000018 -0.000011 10 H 0.000025 -0.002136 0.000086 -0.000055 -0.000004 -0.000040 11 C 0.398857 0.415148 -0.043259 0.007619 -0.011440 -0.006994 12 H -0.018043 -0.013913 -0.007869 -0.000145 0.000572 -0.000566 13 H 0.559585 -0.021130 -0.011260 0.000067 0.003146 0.000349 14 H -0.021130 0.537770 0.008195 -0.000338 -0.000080 -0.000331 15 C -0.011260 0.008195 4.880837 0.409335 0.405301 0.407923 16 H 0.000067 -0.000338 0.409335 0.540247 -0.017711 -0.017028 17 H 0.003146 -0.000080 0.405301 -0.017711 0.555177 -0.018422 18 H 0.000349 -0.000331 0.407923 -0.017028 -0.018422 0.579472 19 O -0.000110 -0.000142 -0.022121 0.010573 0.000450 0.000508 20 H 0.000011 0.000001 0.001435 -0.000203 -0.000003 -0.000050 21 H -0.000026 -0.000024 0.004372 -0.000803 -0.000245 0.000208 22 O -0.002313 0.002692 -0.027993 0.000435 -0.002356 0.005955 23 H 0.003184 -0.000698 -0.005891 -0.000416 0.003588 0.000297 19 20 21 22 23 1 C 0.072274 -0.003316 -0.012145 -0.062833 0.005247 2 C 0.012979 -0.003197 -0.016824 0.221286 -0.022448 3 C -0.001992 0.000908 0.003090 0.000941 -0.000622 4 H 0.001560 -0.000042 -0.000256 -0.000125 0.000024 5 H -0.001797 0.000294 0.000482 0.000012 0.000019 6 H 0.001235 -0.000111 -0.000158 0.000118 -0.000042 7 C -0.019623 0.000976 0.002120 -0.018194 0.001735 8 H -0.002045 -0.000321 0.000582 0.017690 -0.001226 9 H -0.006195 0.001711 -0.000551 0.000296 0.000031 10 H 0.004391 -0.000014 0.000071 0.000593 -0.000105 11 C 0.003583 -0.000233 0.000380 -0.032565 -0.003444 12 H -0.000024 0.000002 -0.000167 0.005098 0.000163 13 H -0.000110 0.000011 -0.000026 -0.002313 0.003184 14 H -0.000142 0.000001 -0.000024 0.002692 -0.000698 15 C -0.022121 0.001435 0.004372 -0.027993 -0.005891 16 H 0.010573 -0.000203 -0.000803 0.000435 -0.000416 17 H 0.000450 -0.000003 -0.000245 -0.002356 0.003588 18 H 0.000508 -0.000050 0.000208 0.005955 0.000297 19 O 7.504132 0.327009 0.314438 -0.025780 0.000759 20 H 0.327009 0.432593 -0.012734 0.000133 0.000050 21 H 0.314438 -0.012734 0.426044 0.039304 -0.001777 22 O -0.025780 0.000133 0.039304 7.953561 0.329516 23 H 0.000759 0.000050 -0.001777 0.329516 0.480508 Mulliken charges: 1 1 C 0.263089 2 C 0.296830 3 C -0.248887 4 H 0.125739 5 H 0.135910 6 H 0.114762 7 C -0.260846 8 H 0.123534 9 H 0.128901 10 H 0.127517 11 C -0.303339 12 H 0.105264 13 H 0.106534 14 H 0.117284 15 C -0.274760 16 H 0.106968 17 H 0.102604 18 H 0.091156 19 O -0.174063 20 H 0.255103 21 H 0.254622 22 O -0.405471 23 H 0.211549 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263089 2 C 0.296830 3 C 0.127525 7 C 0.119107 11 C 0.025742 15 C 0.025968 19 O 0.335662 22 O -0.193922 Electronic spatial extent (au): = 999.6984 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.3770 Y= 0.6827 Z= -0.7422 Tot= 3.5244 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3826 YY= -38.3543 ZZ= -45.9531 XY= -4.3380 XZ= 2.2310 YZ= 2.0337 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5141 YY= 0.5424 ZZ= -7.0565 XY= -4.3380 XZ= 2.2310 YZ= 2.0337 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9493 YYY= 4.1401 ZZZ= 12.7120 XYY= 3.8224 XXY= 5.6039 XXZ= -6.0758 XZZ= 2.0591 YZZ= 4.3687 YYZ= -4.8240 XYZ= 0.8459 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.7731 YYYY= -417.6426 ZZZZ= -340.4347 XXXY= 31.3951 XXXZ= 20.7027 YYYX= 32.0999 YYYZ= 23.4770 ZZZX= 0.6742 ZZZY= 11.6246 XXYY= -135.1089 XXZZ= -121.8688 YYZZ= -120.0456 XXYZ= 7.5646 YYXZ= -5.1375 ZZXY= 11.9684 N-N= 4.527092829887D+02 E-N=-1.798193986334D+03 KE= 3.860016705318D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 118.037 1.271 112.129 0.690 2.031 108.344 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15740 LenP2D= 32674. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004179540 -0.001906417 -0.000198255 2 6 -0.000388248 -0.000129105 0.000056946 3 6 -0.001615641 -0.000461764 0.000057586 4 1 -0.000873442 -0.000799374 -0.000697503 5 1 -0.000891001 0.000455056 0.001625594 6 1 -0.000809990 -0.000303448 -0.000892944 7 6 -0.000313401 -0.000113590 -0.000085254 8 1 -0.000473920 0.000320536 -0.000445194 9 1 0.000094397 0.000632201 -0.000847816 10 1 0.000208920 -0.001265062 0.000623375 11 6 -0.000865971 0.000150391 -0.000199346 12 1 -0.000945912 0.000342972 -0.000265932 13 1 -0.000210053 0.000494593 -0.000101753 14 1 -0.000900874 0.000144478 -0.000198429 15 6 0.000110027 -0.000358868 -0.000028131 16 1 0.000243102 -0.000871444 0.000296664 17 1 0.000346001 -0.000267309 -0.000000471 18 1 0.000076206 -0.000200007 -0.000079002 19 8 0.004910141 0.002459525 -0.000142295 20 1 0.003960364 0.002074398 0.000737535 21 1 0.003578026 0.000974153 0.000632090 22 8 -0.000556481 -0.000669677 0.000102570 23 1 -0.000502707 -0.000702241 0.000049967 ------------------------------------------------------------------- Cartesian Forces: Max 0.004910141 RMS 0.001238028 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt122 Step number 1 out of a maximum of 40 Point Number: 52 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 5.19290 # OF POINTS ALONG THE PATH = 122 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.424560 0.582906 -0.027515 2 6 0 0.437440 -0.676948 -0.159134 3 6 0 -0.367349 1.293605 1.300543 4 1 0 -0.167719 2.353665 1.156942 5 1 0 -1.321078 1.198661 1.811163 6 1 0 0.395610 0.879302 1.953953 7 6 0 -0.497626 1.484798 -1.220350 8 1 0 -0.585927 0.933349 -2.149737 9 1 0 -1.321280 2.187091 -1.105169 10 1 0 0.417167 2.080711 -1.249794 11 6 0 1.916423 -0.282729 -0.296355 12 1 0 2.281321 0.241668 0.585508 13 1 0 2.497453 -1.200672 -0.393527 14 1 0 2.093361 0.330913 -1.176188 15 6 0 0.258146 -1.637016 1.019369 16 1 0 -0.790088 -1.858793 1.198186 17 1 0 0.776522 -2.566722 0.791281 18 1 0 0.689361 -1.236261 1.933557 19 8 0 -2.007396 -0.211793 -0.051319 20 1 0 -2.762662 0.366606 -0.252650 21 1 0 -1.958823 -0.887014 -0.757847 22 8 0 -0.034151 -1.288892 -1.369249 23 1 0 0.475854 -2.086435 -1.541667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532188 0.000000 3 C 1.507351 2.580973 0.000000 4 H 2.145808 3.359001 1.088210 0.000000 5 H 2.136267 3.239191 1.085976 1.758487 0.000000 6 H 2.164889 2.624652 1.086600 1.768138 1.751969 7 C 1.497198 2.583344 2.531488 2.552506 3.154365 8 H 2.157006 2.757324 3.475916 3.623027 4.037272 9 H 2.130458 3.491531 2.737837 2.544720 3.079283 10 H 2.108528 2.965574 2.781946 2.491782 3.628907 11 C 2.510339 1.536760 3.201645 3.661461 4.137337 12 H 2.795359 2.190490 2.938248 3.284032 3.923689 13 H 3.442859 2.138430 4.159133 4.705359 5.019824 14 H 2.779006 2.189122 3.621611 3.827206 4.619052 15 C 2.547569 1.530604 3.009791 4.015697 3.340950 16 H 2.756420 2.178509 3.182264 4.258386 3.163181 17 H 3.468889 2.142315 4.058315 5.023496 4.429243 18 H 2.897585 2.180746 2.813817 3.771643 3.160014 19 O 1.771294 2.491026 2.604517 3.380219 2.435005 20 H 2.358854 3.367254 3.001542 3.559365 2.651378 21 H 2.246778 2.478842 3.394828 4.168510 3.369951 22 O 2.335872 1.435706 3.729358 4.434829 4.237821 23 H 3.198247 1.974722 4.495979 5.235568 5.026160 6 7 8 9 10 6 H 0.000000 7 C 3.352715 0.000000 8 H 4.219787 1.084275 0.000000 9 H 3.743828 1.088526 1.789898 0.000000 10 H 3.421673 1.092166 1.769897 1.747694 0.000000 11 C 2.954162 3.131381 3.342997 4.151736 2.956800 12 H 2.415600 3.539638 4.022574 4.429649 3.197731 13 H 3.775539 4.106809 4.140718 5.154230 3.978474 14 H 3.602897 2.836655 2.913642 3.887186 2.424218 15 C 2.687786 3.915770 4.166830 4.651026 4.358427 16 H 3.078023 4.136962 4.364210 4.685807 4.792678 17 H 3.656772 4.699460 4.770362 5.531368 5.088592 18 H 2.135957 4.331308 4.796547 4.999587 4.605445 19 O 3.314520 2.554302 2.781237 2.708504 3.545479 20 H 3.886725 2.705030 2.942501 2.473567 3.747501 21 H 4.002135 2.823916 2.671315 3.158673 3.833371 22 O 3.991169 2.816085 2.419086 3.716033 3.401792 23 H 4.584909 3.715456 3.258255 4.656527 4.177768 11 12 13 14 15 11 C 0.000000 12 H 1.088956 0.000000 13 H 1.090714 1.756579 0.000000 14 H 1.087184 1.773941 1.766805 0.000000 15 C 2.512988 2.794804 2.683499 3.472928 0.000000 16 H 3.470279 3.771056 3.711414 4.329751 1.086257 17 H 2.774699 3.192776 2.496291 3.741830 1.088619 18 H 2.717980 2.556531 2.947166 3.754699 1.087332 19 O 3.932103 4.359388 4.624786 4.286731 2.882761 20 H 4.724128 5.114673 5.490447 4.943192 3.841590 21 H 3.949135 4.588828 4.482131 4.251887 2.938699 22 O 2.442991 3.394864 2.714559 2.680923 2.431486 23 H 2.622860 3.633820 2.487903 2.931463 2.609268 16 17 18 19 20 16 H 0.000000 17 H 1.766635 0.000000 18 H 1.765527 1.755710 0.000000 19 O 2.399106 3.742441 3.501680 0.000000 20 H 3.308832 4.713812 4.389207 0.972371 0.000000 21 H 2.477167 3.564173 3.791900 0.978501 1.572560 22 O 2.736412 2.637789 3.381534 2.605912 3.381160 23 H 3.026751 2.400775 3.584070 3.449920 4.262272 21 22 23 21 H 0.000000 22 O 2.059049 0.000000 23 H 2.825002 0.962241 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2694587 1.7305616 1.6747404 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 453.6589329135 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 453.6230369353 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15745 LenP2D= 32700. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.71D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000942 -0.000244 -0.000456 Rot= 1.000000 0.000035 0.000082 0.000035 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6421107. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1441. Iteration 1 A*A^-1 deviation from orthogonality is 1.24D-15 for 1437 721. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1441. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1450 832. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -388.128697600 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19969715D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25119 -19.16420 -10.31462 -10.27756 -10.20050 Alpha occ. eigenvalues -- -10.19957 -10.18833 -10.18257 -1.13157 -1.06482 Alpha occ. eigenvalues -- -0.87050 -0.79236 -0.74209 -0.71843 -0.68074 Alpha occ. eigenvalues -- -0.63134 -0.59064 -0.54788 -0.51968 -0.51260 Alpha occ. eigenvalues -- -0.48306 -0.47006 -0.44316 -0.43938 -0.42986 Alpha occ. eigenvalues -- -0.42721 -0.41481 -0.40922 -0.40440 -0.38608 Alpha occ. eigenvalues -- -0.38173 -0.36465 -0.31948 Alpha virt. eigenvalues -- -0.06693 -0.00358 0.02757 0.04596 0.05932 Alpha virt. eigenvalues -- 0.06570 0.07212 0.07488 0.08594 0.10022 Alpha virt. eigenvalues -- 0.10083 0.11233 0.11933 0.12171 0.13456 Alpha virt. eigenvalues -- 0.13582 0.14515 0.14666 0.15397 0.17468 Alpha virt. eigenvalues -- 0.17775 0.19648 0.21318 0.21645 0.23816 Alpha virt. eigenvalues -- 0.24641 0.25372 0.26147 0.27691 0.29048 Alpha virt. eigenvalues -- 0.29380 0.30777 0.32396 0.34865 0.35864 Alpha virt. eigenvalues -- 0.36350 0.37164 0.38338 0.38783 0.39022 Alpha virt. eigenvalues -- 0.39419 0.40181 0.41012 0.41760 0.42562 Alpha virt. eigenvalues -- 0.42667 0.43519 0.44108 0.44546 0.45416 Alpha virt. eigenvalues -- 0.45886 0.46209 0.47080 0.48874 0.49276 Alpha virt. eigenvalues -- 0.50852 0.50947 0.52095 0.53877 0.54433 Alpha virt. eigenvalues -- 0.55607 0.56854 0.59635 0.63274 0.65053 Alpha virt. eigenvalues -- 0.66768 0.67204 0.68909 0.70333 0.71556 Alpha virt. eigenvalues -- 0.73716 0.75240 0.77019 0.79367 0.80293 Alpha virt. eigenvalues -- 0.81503 0.82625 0.83610 0.87280 0.87899 Alpha virt. eigenvalues -- 0.89572 0.90888 0.91233 0.92017 0.92965 Alpha virt. eigenvalues -- 0.93814 0.95209 0.97061 0.97300 0.97797 Alpha virt. eigenvalues -- 0.98576 1.00128 1.01336 1.02112 1.03398 Alpha virt. eigenvalues -- 1.05124 1.05888 1.07831 1.08004 1.10220 Alpha virt. eigenvalues -- 1.11694 1.12552 1.14518 1.15798 1.16993 Alpha virt. eigenvalues -- 1.18385 1.19458 1.20197 1.22193 1.22227 Alpha virt. eigenvalues -- 1.24514 1.25954 1.27549 1.27826 1.28284 Alpha virt. eigenvalues -- 1.29372 1.30817 1.32835 1.34581 1.35486 Alpha virt. eigenvalues -- 1.36833 1.38122 1.39013 1.40053 1.41686 Alpha virt. eigenvalues -- 1.42971 1.45090 1.46012 1.47381 1.48230 Alpha virt. eigenvalues -- 1.49016 1.49823 1.50503 1.51297 1.51747 Alpha virt. eigenvalues -- 1.52239 1.53217 1.55324 1.56000 1.57262 Alpha virt. eigenvalues -- 1.58666 1.60601 1.61949 1.62805 1.65001 Alpha virt. eigenvalues -- 1.65908 1.67169 1.71036 1.72749 1.77339 Alpha virt. eigenvalues -- 1.80379 1.83882 1.86029 1.87020 1.89672 Alpha virt. eigenvalues -- 1.91342 1.92332 1.95478 1.96275 2.00257 Alpha virt. eigenvalues -- 2.03899 2.03996 2.04756 2.06162 2.08466 Alpha virt. eigenvalues -- 2.13717 2.16657 2.19533 2.20462 2.21694 Alpha virt. eigenvalues -- 2.24513 2.25465 2.29267 2.39306 2.41337 Alpha virt. eigenvalues -- 2.44478 2.45293 2.46907 2.48264 2.50808 Alpha virt. eigenvalues -- 2.51047 2.53251 2.54291 2.54976 2.56496 Alpha virt. eigenvalues -- 2.59581 2.61586 2.65212 2.67382 2.68585 Alpha virt. eigenvalues -- 2.70235 2.72319 2.73787 2.75411 2.77622 Alpha virt. eigenvalues -- 2.77701 2.78745 2.79085 2.80021 2.82398 Alpha virt. eigenvalues -- 2.83094 2.85068 2.86808 2.88366 2.88954 Alpha virt. eigenvalues -- 2.90238 2.91216 2.92442 2.93300 2.94189 Alpha virt. eigenvalues -- 2.96556 2.98277 2.99705 3.00187 3.02275 Alpha virt. eigenvalues -- 3.02983 3.04316 3.04642 3.05803 3.06937 Alpha virt. eigenvalues -- 3.08924 3.09635 3.12239 3.13315 3.14970 Alpha virt. eigenvalues -- 3.16721 3.17880 3.18963 3.20275 3.22246 Alpha virt. eigenvalues -- 3.23581 3.24958 3.25857 3.27556 3.28780 Alpha virt. eigenvalues -- 3.29669 3.30348 3.31602 3.32412 3.32751 Alpha virt. eigenvalues -- 3.34369 3.35857 3.36261 3.36460 3.38257 Alpha virt. eigenvalues -- 3.39544 3.40807 3.41693 3.42547 3.43892 Alpha virt. eigenvalues -- 3.45366 3.47214 3.48843 3.49096 3.50092 Alpha virt. eigenvalues -- 3.51519 3.53476 3.54131 3.55275 3.56224 Alpha virt. eigenvalues -- 3.58902 3.59855 3.61469 3.62356 3.65370 Alpha virt. eigenvalues -- 3.67093 3.67852 3.68502 3.69526 3.70752 Alpha virt. eigenvalues -- 3.71375 3.73421 3.77100 3.78685 3.79970 Alpha virt. eigenvalues -- 3.82619 3.83168 3.85643 3.86008 3.87379 Alpha virt. eigenvalues -- 3.90798 3.91297 3.91887 3.93157 3.94511 Alpha virt. eigenvalues -- 3.94989 3.95961 3.97353 3.98470 4.00583 Alpha virt. eigenvalues -- 4.01314 4.02359 4.02987 4.04026 4.05691 Alpha virt. eigenvalues -- 4.06648 4.07510 4.07966 4.09362 4.10607 Alpha virt. eigenvalues -- 4.11298 4.12780 4.14086 4.14860 4.15527 Alpha virt. eigenvalues -- 4.17687 4.18711 4.18986 4.20453 4.21086 Alpha virt. eigenvalues -- 4.22236 4.23690 4.24436 4.25552 4.26678 Alpha virt. eigenvalues -- 4.28067 4.30156 4.31673 4.32916 4.33356 Alpha virt. eigenvalues -- 4.36181 4.37843 4.40985 4.41982 4.46553 Alpha virt. eigenvalues -- 4.46895 4.48022 4.49383 4.52580 4.54637 Alpha virt. eigenvalues -- 4.55159 4.58826 4.60720 4.61451 4.63177 Alpha virt. eigenvalues -- 4.65786 4.66146 4.68039 4.68523 4.69002 Alpha virt. eigenvalues -- 4.72276 4.72775 4.73861 4.76635 4.76993 Alpha virt. eigenvalues -- 4.77805 4.78274 4.80029 4.84703 4.85176 Alpha virt. eigenvalues -- 4.89095 4.96935 4.98127 5.00298 5.05505 Alpha virt. eigenvalues -- 5.07415 5.09622 5.10759 5.11516 5.13013 Alpha virt. eigenvalues -- 5.15123 5.17186 5.18680 5.21031 5.22146 Alpha virt. eigenvalues -- 5.24603 5.25874 5.27794 5.28243 5.30617 Alpha virt. eigenvalues -- 5.33823 5.34900 5.35983 5.37206 5.39041 Alpha virt. eigenvalues -- 5.40075 5.41221 5.42217 5.44844 5.45876 Alpha virt. eigenvalues -- 5.47007 5.49735 5.51396 5.54341 5.56910 Alpha virt. eigenvalues -- 5.59090 5.61034 5.62614 5.64281 5.65242 Alpha virt. eigenvalues -- 5.66963 5.70233 5.72405 5.74371 5.76775 Alpha virt. eigenvalues -- 5.77289 5.89693 6.00887 6.05168 6.37378 Alpha virt. eigenvalues -- 6.45314 6.50795 6.58350 6.64054 6.70091 Alpha virt. eigenvalues -- 6.71953 6.73203 6.78267 6.85409 6.92418 Alpha virt. eigenvalues -- 7.07031 7.13260 7.28369 7.38050 7.42040 Alpha virt. eigenvalues -- 7.49726 7.74175 22.63823 22.74582 23.56597 Alpha virt. eigenvalues -- 23.61815 23.72972 23.77271 44.02663 44.32683 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163126 0.288646 0.249472 -0.034443 -0.017763 -0.051839 2 C 0.288646 4.819027 -0.024454 0.001499 -0.001496 0.010623 3 C 0.249472 -0.024454 4.853051 0.416313 0.393144 0.429141 4 H -0.034443 0.001499 0.416313 0.532600 -0.012409 -0.022182 5 H -0.017763 -0.001496 0.393144 -0.012409 0.519420 -0.014010 6 H -0.051839 0.010623 0.429141 -0.022182 -0.014010 0.541359 7 C 0.324386 -0.037840 -0.042292 -0.006641 -0.000286 0.003561 8 H -0.028371 -0.012899 0.007082 0.000237 -0.000362 -0.000197 9 H -0.031632 0.009211 -0.011001 0.000574 0.000280 0.000149 10 H -0.036431 -0.007897 -0.002113 -0.001336 0.000329 -0.000064 11 C -0.050017 0.333041 -0.000003 -0.000173 0.000477 -0.003421 12 H -0.002174 -0.035106 -0.002212 -0.000083 0.000084 -0.000022 13 H 0.010149 -0.028625 -0.000192 0.000032 -0.000005 -0.000031 14 H -0.007751 -0.035112 -0.000208 0.000001 -0.000054 0.000271 15 C -0.040074 0.331347 -0.009585 0.000292 0.000277 -0.007811 16 H -0.013134 -0.025067 -0.000856 -0.000061 0.000113 0.000395 17 H 0.011132 -0.031943 0.000230 0.000010 0.000010 0.000089 18 H -0.007723 -0.031600 -0.003353 0.000263 0.000016 -0.000573 19 O 0.084686 0.010460 -0.002045 0.001649 -0.001849 0.001273 20 H -0.004317 -0.002812 0.000863 -0.000022 0.000344 -0.000121 21 H -0.013566 -0.017165 0.003060 -0.000271 0.000518 -0.000168 22 O -0.061140 0.218056 0.000955 -0.000126 0.000005 0.000127 23 H 0.005090 -0.022431 -0.000635 0.000024 0.000021 -0.000045 7 8 9 10 11 12 1 C 0.324386 -0.028371 -0.031632 -0.036431 -0.050017 -0.002174 2 C -0.037840 -0.012899 0.009211 -0.007897 0.333041 -0.035106 3 C -0.042292 0.007082 -0.011001 -0.002113 -0.000003 -0.002212 4 H -0.006641 0.000237 0.000574 -0.001336 -0.000173 -0.000083 5 H -0.000286 -0.000362 0.000280 0.000329 0.000477 0.000084 6 H 0.003561 -0.000197 0.000149 -0.000064 -0.003421 -0.000022 7 C 4.835005 0.414545 0.417917 0.394550 -0.003067 0.001208 8 H 0.414545 0.512936 -0.017487 -0.014925 0.000437 0.000100 9 H 0.417917 -0.017487 0.526081 -0.016769 -0.000113 -0.000036 10 H 0.394550 -0.014925 -0.016769 0.556245 0.001322 -0.000068 11 C -0.003067 0.000437 -0.000113 0.001322 4.889839 0.407310 12 H 0.001208 0.000100 -0.000036 -0.000068 0.407310 0.562156 13 H 0.000148 -0.000223 0.000019 0.000024 0.399234 -0.018194 14 H -0.000636 0.000958 0.000156 -0.002215 0.415122 -0.014131 15 C 0.002243 0.000652 -0.000408 0.000074 -0.043860 -0.007886 16 H 0.000421 -0.000001 -0.000019 -0.000051 0.007743 -0.000142 17 H -0.000402 -0.000046 0.000019 -0.000006 -0.011552 0.000576 18 H -0.000275 -0.000116 -0.000012 -0.000039 -0.006961 -0.000559 19 O -0.022064 -0.001895 -0.006137 0.004382 0.003536 -0.000023 20 H 0.001033 -0.000368 0.001901 -0.000003 -0.000242 0.000002 21 H 0.002244 0.000604 -0.000588 0.000096 0.000448 -0.000180 22 O -0.018981 0.017663 0.000311 0.000574 -0.032444 0.005116 23 H 0.001751 -0.001217 0.000033 -0.000111 -0.003230 0.000144 13 14 15 16 17 18 1 C 0.010149 -0.007751 -0.040074 -0.013134 0.011132 -0.007723 2 C -0.028625 -0.035112 0.331347 -0.025067 -0.031943 -0.031600 3 C -0.000192 -0.000208 -0.009585 -0.000856 0.000230 -0.003353 4 H 0.000032 0.000001 0.000292 -0.000061 0.000010 0.000263 5 H -0.000005 -0.000054 0.000277 0.000113 0.000010 0.000016 6 H -0.000031 0.000271 -0.007811 0.000395 0.000089 -0.000573 7 C 0.000148 -0.000636 0.002243 0.000421 -0.000402 -0.000275 8 H -0.000223 0.000958 0.000652 -0.000001 -0.000046 -0.000116 9 H 0.000019 0.000156 -0.000408 -0.000019 0.000019 -0.000012 10 H 0.000024 -0.002215 0.000074 -0.000051 -0.000006 -0.000039 11 C 0.399234 0.415122 -0.043860 0.007743 -0.011552 -0.006961 12 H -0.018194 -0.014131 -0.007886 -0.000142 0.000576 -0.000559 13 H 0.560163 -0.021349 -0.011297 0.000063 0.003156 0.000338 14 H -0.021349 0.539617 0.008213 -0.000341 -0.000087 -0.000331 15 C -0.011297 0.008213 4.878838 0.408604 0.405896 0.408987 16 H 0.000063 -0.000341 0.408604 0.541570 -0.017746 -0.017094 17 H 0.003156 -0.000087 0.405896 -0.017746 0.555245 -0.018493 18 H 0.000338 -0.000331 0.408987 -0.017094 -0.018493 0.579404 19 O -0.000114 -0.000134 -0.021053 0.010141 0.000428 0.000506 20 H 0.000012 0.000000 0.001313 -0.000173 0.000001 -0.000051 21 H -0.000031 -0.000026 0.004408 -0.000731 -0.000254 0.000221 22 O -0.002358 0.002713 -0.028557 0.000490 -0.002338 0.005975 23 H 0.003199 -0.000708 -0.005918 -0.000408 0.003670 0.000294 19 20 21 22 23 1 C 0.084686 -0.004317 -0.013566 -0.061140 0.005090 2 C 0.010460 -0.002812 -0.017165 0.218056 -0.022431 3 C -0.002045 0.000863 0.003060 0.000955 -0.000635 4 H 0.001649 -0.000022 -0.000271 -0.000126 0.000024 5 H -0.001849 0.000344 0.000518 0.000005 0.000021 6 H 0.001273 -0.000121 -0.000168 0.000127 -0.000045 7 C -0.022064 0.001033 0.002244 -0.018981 0.001751 8 H -0.001895 -0.000368 0.000604 0.017663 -0.001217 9 H -0.006137 0.001901 -0.000588 0.000311 0.000033 10 H 0.004382 -0.000003 0.000096 0.000574 -0.000111 11 C 0.003536 -0.000242 0.000448 -0.032444 -0.003230 12 H -0.000023 0.000002 -0.000180 0.005116 0.000144 13 H -0.000114 0.000012 -0.000031 -0.002358 0.003199 14 H -0.000134 0.000000 -0.000026 0.002713 -0.000708 15 C -0.021053 0.001313 0.004408 -0.028557 -0.005918 16 H 0.010141 -0.000173 -0.000731 0.000490 -0.000408 17 H 0.000428 0.000001 -0.000254 -0.002338 0.003670 18 H 0.000506 -0.000051 0.000221 0.005975 0.000294 19 O 7.466181 0.329520 0.316489 -0.026721 0.000773 20 H 0.329520 0.428723 -0.013362 0.000072 0.000058 21 H 0.316489 -0.013362 0.421904 0.041553 -0.001892 22 O -0.026721 0.000072 0.041553 7.956253 0.329594 23 H 0.000773 0.000058 -0.001892 0.329594 0.480400 Mulliken charges: 1 1 C 0.263686 2 C 0.292537 3 C -0.254361 4 H 0.124254 5 H 0.133199 6 H 0.113495 7 C -0.266529 8 H 0.122892 9 H 0.127550 10 H 0.124431 11 C -0.303429 12 H 0.104121 13 H 0.105883 14 H 0.116030 15 C -0.274696 16 H 0.106283 17 H 0.102404 18 H 0.091174 19 O -0.147991 20 H 0.257626 21 H 0.256689 22 O -0.406793 23 H 0.211544 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263686 2 C 0.292537 3 C 0.116588 7 C 0.108344 11 C 0.022604 15 C 0.025165 19 O 0.366324 22 O -0.195249 Electronic spatial extent (au): = 996.1889 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6181 Y= 0.5534 Z= -0.7422 Tot= 3.7347 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0726 YY= -38.6075 ZZ= -46.1634 XY= -4.2453 XZ= 2.2072 YZ= 2.0334 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8752 YY= 0.3403 ZZ= -7.2155 XY= -4.2453 XZ= 2.2072 YZ= 2.0334 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.8484 YYY= 3.6691 ZZZ= 12.7251 XYY= 3.8223 XXY= 5.4567 XXZ= -5.8842 XZZ= 2.1433 YZZ= 4.1454 YYZ= -4.7682 XYZ= 0.9013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.1620 YYYY= -419.1163 ZZZZ= -341.7057 XXXY= 32.8750 XXXZ= 20.3521 YYYX= 33.1899 YYYZ= 23.7112 ZZZX= 0.7358 ZZZY= 11.6904 XXYY= -134.5621 XXZZ= -121.5125 YYZZ= -120.6597 XXYZ= 7.4508 YYXZ= -5.1347 ZZXY= 12.3550 N-N= 4.536230369353D+02 E-N=-1.799971513510D+03 KE= 3.859991150138D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 116.642 1.016 111.441 0.813 2.103 107.941 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15745 LenP2D= 32700. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004434784 -0.001885280 -0.000255118 2 6 -0.000486696 -0.000137116 0.000072548 3 6 -0.001802925 -0.000553066 0.000007690 4 1 -0.000914876 -0.000921564 -0.000818255 5 1 -0.000978386 0.000522818 0.001784376 6 1 -0.000891087 -0.000351889 -0.001014643 7 6 -0.000346301 -0.000166336 -0.000066646 8 1 -0.000482272 0.000367657 -0.000500194 9 1 0.000068819 0.000636112 -0.000936248 10 1 0.000204105 -0.001373460 0.000766144 11 6 -0.000962640 0.000188956 -0.000215334 12 1 -0.001043306 0.000377212 -0.000284909 13 1 -0.000295650 0.000565144 -0.000111437 14 1 -0.000996689 0.000176095 -0.000209443 15 6 0.000119571 -0.000414412 -0.000019272 16 1 0.000251109 -0.000940779 0.000327892 17 1 0.000358676 -0.000283870 -0.000001935 18 1 0.000074177 -0.000207876 -0.000090688 19 8 0.005217086 0.002674573 -0.000406188 20 1 0.004480148 0.002189672 0.001028296 21 1 0.004101874 0.001092724 0.000782110 22 8 -0.000633131 -0.000772049 0.000095898 23 1 -0.000606821 -0.000783268 0.000065355 ------------------------------------------------------------------- Cartesian Forces: Max 0.005217086 RMS 0.001355571 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt123 Step number 1 out of a maximum of 40 Point Number: 53 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 5.29287 # OF POINTS ALONG THE PATH = 123 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.445325 0.574185 -0.028494 2 6 0 0.435363 -0.677861 -0.158850 3 6 0 -0.376084 1.290862 1.300535 4 1 0 -0.171889 2.349451 1.153017 5 1 0 -1.325567 1.201155 1.819434 6 1 0 0.391532 0.877570 1.949216 7 6 0 -0.499454 1.484145 -1.220936 8 1 0 -0.588065 0.935112 -2.152046 9 1 0 -1.320941 2.189925 -1.109551 10 1 0 0.418177 2.074377 -1.246074 11 6 0 1.911745 -0.281852 -0.297342 12 1 0 2.276431 0.243471 0.584214 13 1 0 2.495974 -1.198013 -0.394055 14 1 0 2.088680 0.331809 -1.177184 15 6 0 0.258640 -1.638916 1.019273 16 1 0 -0.788929 -1.863181 1.199737 17 1 0 0.778166 -2.568004 0.791246 18 1 0 0.689691 -1.237220 1.933150 19 8 0 -1.982394 -0.199283 -0.052832 20 1 0 -2.741991 0.376947 -0.247806 21 1 0 -1.939467 -0.882055 -0.754524 22 8 0 -0.037166 -1.292561 -1.368838 23 1 0 0.472872 -2.090063 -1.541288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536301 0.000000 3 C 1.511536 2.581497 0.000000 4 H 2.149955 3.354753 1.088149 0.000000 5 H 2.140738 3.247335 1.085735 1.758883 0.000000 6 H 2.168804 2.620159 1.086661 1.765732 1.752135 7 C 1.500958 2.583830 2.531876 2.547883 3.163289 8 H 2.158731 2.760782 3.477328 3.618978 4.048129 9 H 2.132136 3.494657 2.740362 2.542634 3.091382 10 H 2.116298 2.959251 2.780282 2.485857 3.633250 11 C 2.522074 1.534831 3.203249 3.656341 4.142493 12 H 2.809401 2.188728 2.940405 3.279170 3.926489 13 H 3.453340 2.138223 4.161113 4.700578 5.025905 14 H 2.792743 2.188583 3.624077 3.822419 4.625210 15 C 2.547783 1.530632 3.010911 4.013766 3.349026 16 H 2.750885 2.179365 3.182545 4.257839 3.172091 17 H 3.470195 2.143091 4.059867 5.021439 4.437277 18 H 2.901292 2.180374 2.815543 3.770297 3.165418 19 O 1.720880 2.466947 2.575338 3.350828 2.428586 20 H 2.315530 3.349046 2.971552 3.529661 2.638003 21 H 2.209121 2.456896 3.374760 4.147973 3.367774 22 O 2.334064 1.437084 3.730214 4.431947 4.247785 23 H 3.198413 1.976577 4.497482 5.232999 5.035967 6 7 8 9 10 6 H 0.000000 7 C 3.348381 0.000000 8 H 4.217022 1.084553 0.000000 9 H 3.743113 1.088748 1.788423 0.000000 10 H 3.412175 1.091354 1.769529 1.748291 0.000000 11 C 2.949972 3.128203 3.342152 4.149653 2.946634 12 H 2.412086 3.536011 4.021296 4.427031 3.186734 13 H 3.771955 4.104911 4.141504 5.153533 3.968843 14 H 3.598964 2.833413 2.911923 3.883643 2.414926 15 C 2.686105 3.917493 4.171307 4.656929 4.352677 16 H 3.076837 4.141020 4.370954 4.695052 4.789934 17 H 3.655457 4.701181 4.775079 5.536892 5.082516 18 H 2.135766 4.332223 4.800054 5.004597 4.598681 19 O 3.286843 2.529330 2.763640 2.694901 3.515125 20 H 3.859598 2.683625 2.928665 2.459447 3.723503 21 H 3.979955 2.808929 2.661100 3.153677 3.813214 22 O 3.987823 2.818808 2.424754 3.720620 3.399806 23 H 4.582258 3.717930 3.263479 4.660736 4.175249 11 12 13 14 15 11 C 0.000000 12 H 1.089083 0.000000 13 H 1.090884 1.755872 0.000000 14 H 1.087201 1.773577 1.766221 0.000000 15 C 2.511545 2.793589 2.682827 3.472352 0.000000 16 H 3.469220 3.770051 3.711228 4.329938 1.086399 17 H 2.774260 3.192500 2.496534 3.741802 1.088627 18 H 2.716844 2.555351 2.946197 3.754091 1.087353 19 O 3.902682 4.328909 4.601052 4.256744 2.871269 20 H 4.700397 5.088677 5.471578 4.919468 3.830532 21 H 3.924423 4.564299 4.461267 4.228247 2.924186 22 O 2.442926 3.395075 2.715868 2.682262 2.431160 23 H 2.624382 3.635377 2.490951 2.934088 2.608813 16 17 18 19 20 16 H 0.000000 17 H 1.766190 0.000000 18 H 1.765231 1.755778 0.000000 19 O 2.400384 3.734167 3.487331 0.000000 20 H 3.305753 4.705728 4.374763 0.973161 0.000000 21 H 2.470927 3.552092 3.776533 0.979996 1.576672 22 O 2.736482 2.637705 3.381495 2.590568 3.370467 23 H 3.026027 2.400490 3.584142 3.437861 4.253772 21 22 23 21 H 0.000000 22 O 2.040747 0.000000 23 H 2.810278 0.962230 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.2865052 1.7316866 1.6848802 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 454.6027761337 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 454.5668720678 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15748 LenP2D= 32715. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.72D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000981 -0.000237 -0.000528 Rot= 1.000000 0.000040 0.000089 0.000036 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6351075. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 2.96D-15 for 1433 769. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1325 309. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -388.129824955 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20435010D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.25918 -19.16434 -10.31259 -10.27671 -10.19927 Alpha occ. eigenvalues -- -10.19828 -10.18728 -10.18228 -1.14081 -1.06460 Alpha occ. eigenvalues -- -0.86872 -0.79162 -0.74074 -0.71823 -0.68307 Alpha occ. eigenvalues -- -0.63633 -0.59658 -0.54921 -0.52025 -0.51176 Alpha occ. eigenvalues -- -0.48605 -0.46942 -0.44301 -0.43839 -0.42942 Alpha occ. eigenvalues -- -0.42657 -0.41574 -0.40875 -0.40275 -0.38490 Alpha occ. eigenvalues -- -0.38160 -0.36397 -0.31951 Alpha virt. eigenvalues -- -0.05487 -0.00294 0.02709 0.04611 0.05956 Alpha virt. eigenvalues -- 0.06568 0.07107 0.07501 0.08605 0.10012 Alpha virt. eigenvalues -- 0.10040 0.11248 0.11943 0.12186 0.13481 Alpha virt. eigenvalues -- 0.13590 0.14526 0.14685 0.15415 0.17471 Alpha virt. eigenvalues -- 0.17762 0.19697 0.21311 0.21655 0.23865 Alpha virt. eigenvalues -- 0.24614 0.25373 0.26123 0.27601 0.28969 Alpha virt. eigenvalues -- 0.29292 0.30818 0.32439 0.34795 0.35898 Alpha virt. eigenvalues -- 0.36360 0.37198 0.38304 0.38745 0.39004 Alpha virt. eigenvalues -- 0.39446 0.40207 0.40973 0.41708 0.42457 Alpha virt. eigenvalues -- 0.42701 0.43531 0.44108 0.44527 0.45392 Alpha virt. eigenvalues -- 0.45818 0.46206 0.47122 0.48847 0.49237 Alpha virt. eigenvalues -- 0.50794 0.50943 0.52335 0.53818 0.54508 Alpha virt. eigenvalues -- 0.55630 0.56853 0.59682 0.63338 0.65061 Alpha virt. eigenvalues -- 0.66862 0.67248 0.69042 0.70318 0.71565 Alpha virt. eigenvalues -- 0.73859 0.75390 0.77113 0.79394 0.80799 Alpha virt. eigenvalues -- 0.81554 0.82734 0.83814 0.87373 0.87986 Alpha virt. eigenvalues -- 0.89641 0.90908 0.91385 0.91945 0.92919 Alpha virt. eigenvalues -- 0.93902 0.95434 0.97141 0.97256 0.98083 Alpha virt. eigenvalues -- 0.98673 1.00248 1.01350 1.02205 1.03520 Alpha virt. eigenvalues -- 1.05078 1.05933 1.07883 1.08130 1.10295 Alpha virt. eigenvalues -- 1.11395 1.12814 1.14518 1.15561 1.17124 Alpha virt. eigenvalues -- 1.18366 1.19418 1.20282 1.22257 1.22458 Alpha virt. eigenvalues -- 1.24543 1.25961 1.27557 1.28064 1.28397 Alpha virt. eigenvalues -- 1.29525 1.30802 1.32846 1.34597 1.35554 Alpha virt. eigenvalues -- 1.36906 1.38282 1.39095 1.40160 1.41770 Alpha virt. eigenvalues -- 1.43092 1.45035 1.46060 1.47470 1.48334 Alpha virt. eigenvalues -- 1.49098 1.49975 1.50499 1.51258 1.52165 Alpha virt. eigenvalues -- 1.52531 1.53410 1.55180 1.56226 1.57378 Alpha virt. eigenvalues -- 1.58765 1.60842 1.61989 1.62869 1.65284 Alpha virt. eigenvalues -- 1.66060 1.67431 1.71777 1.72886 1.77393 Alpha virt. eigenvalues -- 1.81063 1.83688 1.86164 1.86816 1.89542 Alpha virt. eigenvalues -- 1.91388 1.92365 1.95474 1.96749 1.99890 Alpha virt. eigenvalues -- 2.03993 2.04397 2.04869 2.06285 2.08548 Alpha virt. eigenvalues -- 2.14073 2.16736 2.19964 2.20335 2.22156 Alpha virt. eigenvalues -- 2.24793 2.25788 2.29396 2.39594 2.41575 Alpha virt. eigenvalues -- 2.44632 2.45513 2.47120 2.48386 2.50707 Alpha virt. eigenvalues -- 2.51475 2.53604 2.54606 2.55597 2.56425 Alpha virt. eigenvalues -- 2.60058 2.61923 2.65368 2.67234 2.68462 Alpha virt. eigenvalues -- 2.70521 2.72600 2.73960 2.75492 2.77595 Alpha virt. eigenvalues -- 2.77785 2.78960 2.79124 2.80050 2.82684 Alpha virt. eigenvalues -- 2.83296 2.85372 2.86808 2.88447 2.89260 Alpha virt. eigenvalues -- 2.90352 2.91587 2.92600 2.93160 2.94076 Alpha virt. eigenvalues -- 2.96602 2.98328 3.00003 3.00248 3.02309 Alpha virt. eigenvalues -- 3.03104 3.04574 3.05035 3.06024 3.07304 Alpha virt. eigenvalues -- 3.08980 3.09908 3.12365 3.13195 3.15320 Alpha virt. eigenvalues -- 3.16690 3.18304 3.18921 3.20226 3.22198 Alpha virt. eigenvalues -- 3.23688 3.25077 3.26090 3.27662 3.28560 Alpha virt. eigenvalues -- 3.29740 3.30624 3.31876 3.32665 3.32905 Alpha virt. eigenvalues -- 3.34614 3.35811 3.36352 3.37021 3.38266 Alpha virt. eigenvalues -- 3.39847 3.41159 3.41830 3.42445 3.43982 Alpha virt. eigenvalues -- 3.45465 3.47366 3.48813 3.49266 3.50327 Alpha virt. eigenvalues -- 3.51719 3.53750 3.54137 3.55546 3.56445 Alpha virt. eigenvalues -- 3.58969 3.59847 3.61671 3.62507 3.65619 Alpha virt. eigenvalues -- 3.67356 3.68046 3.68727 3.69878 3.71147 Alpha virt. eigenvalues -- 3.71790 3.73651 3.77459 3.78816 3.79963 Alpha virt. eigenvalues -- 3.82923 3.83205 3.85958 3.86200 3.87559 Alpha virt. eigenvalues -- 3.90843 3.91698 3.92368 3.93324 3.94984 Alpha virt. eigenvalues -- 3.95285 3.96325 3.97923 3.98975 4.00660 Alpha virt. eigenvalues -- 4.01630 4.02613 4.03328 4.04055 4.05821 Alpha virt. eigenvalues -- 4.06838 4.07672 4.08017 4.09925 4.10957 Alpha virt. eigenvalues -- 4.11440 4.13213 4.14225 4.15007 4.15618 Alpha virt. eigenvalues -- 4.18179 4.19204 4.19285 4.20782 4.21218 Alpha virt. eigenvalues -- 4.22326 4.24076 4.24771 4.25842 4.27460 Alpha virt. eigenvalues -- 4.29091 4.30317 4.32219 4.33214 4.33829 Alpha virt. eigenvalues -- 4.36199 4.38279 4.40979 4.42433 4.46464 Alpha virt. eigenvalues -- 4.47304 4.48372 4.49866 4.52784 4.55025 Alpha virt. eigenvalues -- 4.55753 4.59007 4.60800 4.61720 4.63379 Alpha virt. eigenvalues -- 4.65793 4.66129 4.68060 4.68595 4.68922 Alpha virt. eigenvalues -- 4.72480 4.72953 4.74162 4.76903 4.77127 Alpha virt. eigenvalues -- 4.78075 4.78772 4.80101 4.85025 4.85239 Alpha virt. eigenvalues -- 4.90811 4.97674 4.97719 4.99758 5.05266 Alpha virt. eigenvalues -- 5.07316 5.09662 5.10839 5.11523 5.13189 Alpha virt. eigenvalues -- 5.14906 5.17087 5.19320 5.21284 5.22336 Alpha virt. eigenvalues -- 5.24521 5.25898 5.27919 5.28338 5.30395 Alpha virt. eigenvalues -- 5.33724 5.35027 5.36094 5.37326 5.39183 Alpha virt. eigenvalues -- 5.40139 5.41225 5.42297 5.44744 5.45978 Alpha virt. eigenvalues -- 5.47062 5.49725 5.51495 5.54446 5.57013 Alpha virt. eigenvalues -- 5.58910 5.61195 5.63469 5.64438 5.65162 Alpha virt. eigenvalues -- 5.68212 5.70605 5.72635 5.74515 5.76867 Alpha virt. eigenvalues -- 5.77876 5.89750 6.00937 6.05366 6.37374 Alpha virt. eigenvalues -- 6.45435 6.51239 6.58931 6.64549 6.70166 Alpha virt. eigenvalues -- 6.72003 6.73243 6.78160 6.88118 6.92637 Alpha virt. eigenvalues -- 7.06973 7.14849 7.27570 7.38060 7.43330 Alpha virt. eigenvalues -- 7.49537 7.74710 22.62418 22.74142 23.56761 Alpha virt. eigenvalues -- 23.61965 23.72735 23.77197 44.06063 44.32583 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.145313 0.288101 0.253384 -0.034684 -0.018341 -0.051959 2 C 0.288101 4.830475 -0.025211 0.001462 -0.001208 0.010208 3 C 0.253384 -0.025211 4.855869 0.417106 0.393307 0.429180 4 H -0.034684 0.001462 0.417106 0.534668 -0.012741 -0.022504 5 H -0.018341 -0.001208 0.393307 -0.012741 0.522264 -0.014301 6 H -0.051959 0.010208 0.429180 -0.022504 -0.014301 0.543685 7 C 0.327821 -0.037668 -0.043218 -0.007218 0.000177 0.003593 8 H -0.027825 -0.013159 0.007360 0.000254 -0.000375 -0.000203 9 H -0.032134 0.009450 -0.011107 0.000600 0.000308 0.000131 10 H -0.036608 -0.008222 -0.002171 -0.001362 0.000311 -0.000047 11 C -0.049820 0.333509 0.000123 -0.000124 0.000433 -0.003421 12 H -0.001912 -0.035866 -0.001965 -0.000100 0.000083 -0.000053 13 H 0.010100 -0.028477 -0.000217 0.000030 -0.000003 -0.000035 14 H -0.008130 -0.034945 -0.000224 -0.000002 -0.000054 0.000281 15 C -0.039405 0.332326 -0.010024 0.000313 0.000345 -0.007816 16 H -0.013553 -0.024442 -0.000673 -0.000060 0.000101 0.000417 17 H 0.010888 -0.032015 0.000232 0.000010 0.000010 0.000085 18 H -0.007291 -0.032790 -0.003600 0.000266 0.000013 -0.000514 19 O 0.097444 0.007629 -0.002544 0.001744 -0.001804 0.001317 20 H -0.005541 -0.002383 0.000830 0.000001 0.000388 -0.000132 21 H -0.015331 -0.017494 0.003042 -0.000288 0.000546 -0.000178 22 O -0.059587 0.214840 0.000958 -0.000127 -0.000002 0.000138 23 H 0.004937 -0.022414 -0.000645 0.000024 0.000023 -0.000048 7 8 9 10 11 12 1 C 0.327821 -0.027825 -0.032134 -0.036608 -0.049820 -0.001912 2 C -0.037668 -0.013159 0.009450 -0.008222 0.333509 -0.035866 3 C -0.043218 0.007360 -0.011107 -0.002171 0.000123 -0.001965 4 H -0.007218 0.000254 0.000600 -0.001362 -0.000124 -0.000100 5 H 0.000177 -0.000375 0.000308 0.000311 0.000433 0.000083 6 H 0.003593 -0.000203 0.000131 -0.000047 -0.003421 -0.000053 7 C 4.840558 0.413141 0.417914 0.396588 -0.002941 0.001039 8 H 0.413141 0.514412 -0.017491 -0.015016 0.000410 0.000108 9 H 0.417914 -0.017491 0.527858 -0.017175 -0.000145 -0.000036 10 H 0.396588 -0.015016 -0.017175 0.558301 0.001376 -0.000079 11 C -0.002941 0.000410 -0.000145 0.001376 4.888409 0.407622 12 H 0.001039 0.000108 -0.000036 -0.000079 0.407622 0.563731 13 H 0.000169 -0.000223 0.000019 0.000024 0.399624 -0.018338 14 H -0.000513 0.000963 0.000158 -0.002286 0.415130 -0.014348 15 C 0.002232 0.000644 -0.000407 0.000062 -0.044396 -0.007880 16 H 0.000366 -0.000005 -0.000023 -0.000048 0.007864 -0.000139 17 H -0.000392 -0.000046 0.000019 -0.000007 -0.011651 0.000580 18 H -0.000224 -0.000116 -0.000012 -0.000038 -0.006919 -0.000552 19 O -0.024793 -0.001673 -0.005992 0.004359 0.003433 -0.000022 20 H 0.001140 -0.000421 0.002104 0.000011 -0.000251 0.000001 21 H 0.002407 0.000630 -0.000628 0.000123 0.000522 -0.000194 22 O -0.019697 0.017614 0.000324 0.000556 -0.032315 0.005128 23 H 0.001764 -0.001205 0.000035 -0.000116 -0.003002 0.000125 13 14 15 16 17 18 1 C 0.010100 -0.008130 -0.039405 -0.013553 0.010888 -0.007291 2 C -0.028477 -0.034945 0.332326 -0.024442 -0.032015 -0.032790 3 C -0.000217 -0.000224 -0.010024 -0.000673 0.000232 -0.003600 4 H 0.000030 -0.000002 0.000313 -0.000060 0.000010 0.000266 5 H -0.000003 -0.000054 0.000345 0.000101 0.000010 0.000013 6 H -0.000035 0.000281 -0.007816 0.000417 0.000085 -0.000514 7 C 0.000169 -0.000513 0.002232 0.000366 -0.000392 -0.000224 8 H -0.000223 0.000963 0.000644 -0.000005 -0.000046 -0.000116 9 H 0.000019 0.000158 -0.000407 -0.000023 0.000019 -0.000012 10 H 0.000024 -0.002286 0.000062 -0.000048 -0.000007 -0.000038 11 C 0.399624 0.415130 -0.044396 0.007864 -0.011651 -0.006919 12 H -0.018338 -0.014348 -0.007880 -0.000139 0.000580 -0.000552 13 H 0.560701 -0.021560 -0.011342 0.000058 0.003168 0.000326 14 H -0.021560 0.541373 0.008222 -0.000343 -0.000093 -0.000330 15 C -0.011342 0.008222 4.876735 0.407809 0.406488 0.410001 16 H 0.000058 -0.000343 0.407809 0.542908 -0.017787 -0.017149 17 H 0.003168 -0.000093 0.406488 -0.017787 0.555278 -0.018571 18 H 0.000326 -0.000330 0.410001 -0.017149 -0.018571 0.579319 19 O -0.000118 -0.000123 -0.019883 0.009768 0.000405 0.000502 20 H 0.000014 -0.000001 0.001186 -0.000149 0.000005 -0.000052 21 H -0.000037 -0.000028 0.004447 -0.000661 -0.000265 0.000236 22 O -0.002400 0.002731 -0.029107 0.000538 -0.002323 0.005996 23 H 0.003215 -0.000719 -0.005944 -0.000401 0.003749 0.000292 19 20 21 22 23 1 C 0.097444 -0.005541 -0.015331 -0.059587 0.004937 2 C 0.007629 -0.002383 -0.017494 0.214840 -0.022414 3 C -0.002544 0.000830 0.003042 0.000958 -0.000645 4 H 0.001744 0.000001 -0.000288 -0.000127 0.000024 5 H -0.001804 0.000388 0.000546 -0.000002 0.000023 6 H 0.001317 -0.000132 -0.000178 0.000138 -0.000048 7 C -0.024793 0.001140 0.002407 -0.019697 0.001764 8 H -0.001673 -0.000421 0.000630 0.017614 -0.001205 9 H -0.005992 0.002104 -0.000628 0.000324 0.000035 10 H 0.004359 0.000011 0.000123 0.000556 -0.000116 11 C 0.003433 -0.000251 0.000522 -0.032315 -0.003002 12 H -0.000022 0.000001 -0.000194 0.005128 0.000125 13 H -0.000118 0.000014 -0.000037 -0.002400 0.003215 14 H -0.000123 -0.000001 -0.000028 0.002731 -0.000719 15 C -0.019883 0.001186 0.004447 -0.029107 -0.005944 16 H 0.009768 -0.000149 -0.000661 0.000538 -0.000401 17 H 0.000405 0.000005 -0.000265 -0.002323 0.003749 18 H 0.000502 -0.000052 0.000236 0.005996 0.000292 19 O 7.429522 0.331876 0.318312 -0.027695 0.000791 20 H 0.331876 0.425227 -0.014011 0.000010 0.000066 21 H 0.318312 -0.014011 0.417993 0.044042 -0.002023 22 O -0.027695 0.000010 0.044042 7.958726 0.329665 23 H 0.000791 0.000066 -0.002023 0.329665 0.480187 Mulliken charges: 1 1 C 0.264135 2 C 0.288293 3 C -0.259793 4 H 0.122736 5 H 0.130522 6 H 0.112175 7 C -0.272245 8 H 0.122222 9 H 0.126229 10 H 0.121462 11 C -0.303470 12 H 0.103065 13 H 0.105300 14 H 0.114841 15 C -0.274608 16 H 0.105604 17 H 0.102232 18 H 0.091207 19 O -0.122456 20 H 0.260081 21 H 0.258836 22 O -0.408012 23 H 0.211644 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.264135 2 C 0.288293 3 C 0.105640 7 C 0.097669 11 C 0.019737 15 C 0.024436 19 O 0.396460 22 O -0.196368 Electronic spatial extent (au): = 992.7338 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8407 Y= 0.4275 Z= -0.7412 Tot= 3.9349 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.8006 YY= -38.8499 ZZ= -46.3650 XY= -4.1668 XZ= 2.1748 YZ= 2.0330 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2045 YY= 0.1552 ZZ= -7.3598 XY= -4.1668 XZ= 2.1748 YZ= 2.0330 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.5721 YYY= 3.1950 ZZZ= 12.7420 XYY= 3.8383 XXY= 5.3467 XXZ= -5.6697 XZZ= 2.2340 YZZ= 3.9201 YYZ= -4.7156 XYZ= 0.9570 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.0091 YYYY= -420.5336 ZZZZ= -342.9159 XXXY= 34.1915 XXXZ= 19.9247 YYYX= 34.2061 YYYZ= 23.9426 ZZZX= 0.7774 ZZZY= 11.7594 XXYY= -134.0507 XXZZ= -121.1675 YYZZ= -121.2498 XXYZ= 7.3355 YYXZ= -5.1375 ZZXY= 12.7145 N-N= 4.545668720678D+02 E-N=-1.801807979703D+03 KE= 3.860005684015D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 115.257 0.682 110.805 0.911 2.171 107.580 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15748 LenP2D= 32715. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003794158 -0.001462150 -0.000218735 2 6 -0.000539970 -0.000157834 0.000082639 3 6 -0.001880230 -0.000584358 -0.000019973 4 1 -0.000959682 -0.000979594 -0.000896551 5 1 -0.001028393 0.000558299 0.001844794 6 1 -0.000960475 -0.000396335 -0.001090684 7 6 -0.000361003 -0.000188577 -0.000068224 8 1 -0.000473708 0.000398008 -0.000534918 9 1 0.000059146 0.000630299 -0.001000797 10 1 0.000204557 -0.001427778 0.000860581 11 6 -0.001006753 0.000223957 -0.000237120 12 1 -0.001135462 0.000415859 -0.000300616 13 1 -0.000368481 0.000613494 -0.000123956 14 1 -0.001087221 0.000212829 -0.000227624 15 6 0.000121068 -0.000455358 -0.000004453 16 1 0.000257789 -0.000998634 0.000352807 17 1 0.000370914 -0.000288885 -0.000010755 18 1 0.000073300 -0.000216525 -0.000095889 19 8 0.004677479 0.002403418 -0.000479869 20 1 0.004778956 0.002284057 0.001216720 21 1 0.004492695 0.001110100 0.000750789 22 8 -0.000714817 -0.000841084 0.000106778 23 1 -0.000725550 -0.000853208 0.000095056 ------------------------------------------------------------------- Cartesian Forces: Max 0.004778956 RMS 0.001338600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt124 Step number 1 out of a maximum of 40 Point Number: 54 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09998 NET REACTION COORDINATE UP TO THIS POINT = 5.39285 # OF POINTS ALONG THE PATH = 124 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.463675 0.566702 -0.029361 2 6 0 0.433094 -0.678755 -0.158507 3 6 0 -0.384968 1.288198 1.300509 4 1 0 -0.176474 2.345115 1.148812 5 1 0 -1.330357 1.203741 1.827878 6 1 0 0.387033 0.875610 1.944244 7 6 0 -0.501182 1.483422 -1.221507 8 1 0 -0.590156 0.936991 -2.154487 9 1 0 -1.320507 2.192833 -1.114270 10 1 0 0.419341 2.067800 -1.242019 11 6 0 1.906839 -0.280807 -0.298512 12 1 0 2.270895 0.245577 0.582779 13 1 0 2.494195 -1.195087 -0.394695 14 1 0 2.083342 0.332930 -1.178362 15 6 0 0.259145 -1.640964 1.019247 16 1 0 -0.787685 -1.868024 1.201443 17 1 0 0.779984 -2.569335 0.791139 18 1 0 0.690054 -1.238290 1.932749 19 8 0 -1.959160 -0.188495 -0.053886 20 1 0 -2.720092 0.388326 -0.242556 21 1 0 -1.917968 -0.876904 -0.751784 22 8 0 -0.040765 -1.296446 -1.368183 23 1 0 0.469066 -2.094139 -1.540673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540142 0.000000 3 C 1.515026 2.582026 0.000000 4 H 2.152516 3.350291 1.087914 0.000000 5 H 2.146228 3.255654 1.085823 1.759349 0.000000 6 H 2.171231 2.615288 1.086558 1.763434 1.752324 7 C 1.504326 2.584154 2.532229 2.542904 3.172460 8 H 2.160850 2.764346 3.478856 3.614655 4.059345 9 H 2.134360 3.497802 2.743129 2.540382 3.103971 10 H 2.122157 2.952584 2.778334 2.479510 3.637624 11 C 2.531807 1.532934 3.204843 3.651083 4.147873 12 H 2.820587 2.186643 2.942074 3.273846 3.929041 13 H 3.462133 2.137877 4.162931 4.695521 5.032038 14 H 2.803952 2.187904 3.626277 3.817250 4.631320 15 C 2.548694 1.530755 3.012305 4.011905 3.357492 16 H 2.747318 2.180397 3.183352 4.257569 3.181612 17 H 3.471979 2.143934 4.061666 5.019418 4.445725 18 H 2.904989 2.180013 2.817541 3.769114 3.171211 19 O 1.675530 2.444214 2.548154 3.323196 2.423789 20 H 2.273475 3.329912 2.940004 3.497845 2.623540 21 H 2.172755 2.432845 3.354052 4.126315 3.365863 22 O 2.332942 1.438541 3.731055 4.428843 4.257792 23 H 3.199086 1.978633 4.499099 5.230395 5.045897 6 7 8 9 10 6 H 0.000000 7 C 3.343702 0.000000 8 H 4.214055 1.084875 0.000000 9 H 3.742363 1.089063 1.786786 0.000000 10 H 3.402151 1.090541 1.769297 1.749006 0.000000 11 C 2.945685 3.124578 3.341056 4.147302 2.935781 12 H 2.408207 3.531589 4.019489 4.423794 3.174687 13 H 3.768096 4.102477 4.141962 5.152450 3.958461 14 H 3.594806 2.829356 2.909519 3.879373 2.404730 15 C 2.684235 3.919294 4.176093 4.663175 4.346713 16 H 3.075588 4.145476 4.378286 4.704996 4.787288 17 H 3.653998 4.702869 4.779991 5.542643 5.076102 18 H 2.135539 4.333139 4.803777 5.009919 4.591586 19 O 3.260286 2.506860 2.748347 2.683844 3.487089 20 H 3.830635 2.661042 2.914299 2.444375 3.698053 21 H 3.956375 2.792680 2.649693 3.148276 3.791388 22 O 3.984094 2.821554 2.430709 3.725223 3.397906 23 H 4.579386 3.720510 3.269017 4.665032 4.172937 11 12 13 14 15 11 C 0.000000 12 H 1.089170 0.000000 13 H 1.090939 1.755230 0.000000 14 H 1.087180 1.773252 1.765721 0.000000 15 C 2.510261 2.792253 2.682067 3.471805 0.000000 16 H 3.468369 3.768948 3.710962 4.330181 1.086557 17 H 2.773896 3.192171 2.496654 3.741766 1.088659 18 H 2.715854 2.554082 2.945129 3.753530 1.087342 19 O 3.874830 4.299666 4.578401 4.228256 2.860448 20 H 4.675399 5.060781 5.451526 4.894055 3.819165 21 H 3.897426 4.537355 4.438010 4.201921 2.908636 22 O 2.443129 3.395270 2.717347 2.683790 2.430732 23 H 2.626467 3.637294 2.494536 2.937315 2.608184 16 17 18 19 20 16 H 0.000000 17 H 1.765722 0.000000 18 H 1.764961 1.755859 0.000000 19 O 2.401879 3.726309 3.473776 0.000000 20 H 3.303097 4.697533 4.359693 0.973312 0.000000 21 H 2.464742 3.538909 3.760199 0.981156 1.582253 22 O 2.736342 2.637526 3.381364 2.575883 3.359210 23 H 3.024856 2.399964 3.584127 3.426120 4.244817 21 22 23 21 H 0.000000 22 O 2.019865 0.000000 23 H 2.793195 0.962286 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3023908 1.7329270 1.6944079 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 455.5258770247 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 455.4899258943 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32735. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.71D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001161 -0.000421 -0.000407 Rot= 1.000000 0.000060 0.000048 0.000016 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6368547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1307 587. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 319 119. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -388.130876802 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20114839D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32735. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 1.00D-01 8.26D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.11D-02 1.40D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.23D-04 1.62D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.85D-07 8.84D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 8.82D-10 2.88D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 9.02D-13 1.10D-07. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 9.31D-16 3.32D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 385 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26613 -19.16468 -10.31050 -10.27603 -10.19814 Alpha occ. eigenvalues -- -10.19720 -10.18638 -10.18210 -1.14974 -1.06449 Alpha occ. eigenvalues -- -0.86725 -0.79110 -0.73970 -0.71828 -0.68599 Alpha occ. eigenvalues -- -0.64110 -0.60248 -0.54972 -0.52110 -0.51132 Alpha occ. eigenvalues -- -0.48882 -0.46892 -0.44304 -0.43733 -0.42927 Alpha occ. eigenvalues -- -0.42583 -0.41633 -0.40833 -0.40130 -0.38391 Alpha occ. eigenvalues -- -0.38142 -0.36335 -0.31970 Alpha virt. eigenvalues -- -0.04345 -0.00139 0.02668 0.04633 0.05979 Alpha virt. eigenvalues -- 0.06562 0.07027 0.07514 0.08611 0.09947 Alpha virt. eigenvalues -- 0.10054 0.11257 0.11959 0.12208 0.13505 Alpha virt. eigenvalues -- 0.13600 0.14531 0.14718 0.15430 0.17480 Alpha virt. eigenvalues -- 0.17744 0.19742 0.21299 0.21673 0.23905 Alpha virt. eigenvalues -- 0.24583 0.25375 0.26096 0.27486 0.28875 Alpha virt. eigenvalues -- 0.29265 0.30857 0.32491 0.34735 0.35922 Alpha virt. eigenvalues -- 0.36371 0.37235 0.38268 0.38701 0.38989 Alpha virt. eigenvalues -- 0.39470 0.40223 0.40937 0.41668 0.42366 Alpha virt. eigenvalues -- 0.42739 0.43541 0.44103 0.44510 0.45386 Alpha virt. eigenvalues -- 0.45745 0.46207 0.47169 0.48797 0.49231 Alpha virt. eigenvalues -- 0.50758 0.50940 0.52561 0.53805 0.54579 Alpha virt. eigenvalues -- 0.55663 0.56869 0.59752 0.63386 0.65041 Alpha virt. eigenvalues -- 0.66917 0.67297 0.69135 0.70306 0.71578 Alpha virt. eigenvalues -- 0.73958 0.75553 0.77203 0.79415 0.81213 Alpha virt. eigenvalues -- 0.81587 0.82855 0.84035 0.87455 0.88037 Alpha virt. eigenvalues -- 0.89700 0.90920 0.91530 0.91906 0.92894 Alpha virt. eigenvalues -- 0.94002 0.95634 0.97108 0.97289 0.98359 Alpha virt. eigenvalues -- 0.98763 1.00402 1.01365 1.02296 1.03605 Alpha virt. eigenvalues -- 1.05017 1.06000 1.07817 1.08347 1.10376 Alpha virt. eigenvalues -- 1.11088 1.13021 1.14516 1.15316 1.17223 Alpha virt. eigenvalues -- 1.18384 1.19370 1.20333 1.22307 1.22666 Alpha virt. eigenvalues -- 1.24566 1.25974 1.27554 1.28256 1.28512 Alpha virt. eigenvalues -- 1.29716 1.30833 1.32883 1.34644 1.35542 Alpha virt. eigenvalues -- 1.36962 1.38442 1.39199 1.40235 1.41858 Alpha virt. eigenvalues -- 1.43163 1.44991 1.46094 1.47529 1.48421 Alpha virt. eigenvalues -- 1.49036 1.50122 1.50542 1.51233 1.52125 Alpha virt. eigenvalues -- 1.52926 1.53808 1.55097 1.56415 1.57534 Alpha virt. eigenvalues -- 1.58896 1.61041 1.62062 1.62954 1.65452 Alpha virt. eigenvalues -- 1.66251 1.67717 1.72078 1.73562 1.77480 Alpha virt. eigenvalues -- 1.81708 1.83706 1.86322 1.86645 1.89463 Alpha virt. eigenvalues -- 1.91421 1.92415 1.95456 1.97213 1.99552 Alpha virt. eigenvalues -- 2.04001 2.04552 2.05215 2.06392 2.08683 Alpha virt. eigenvalues -- 2.14380 2.16757 2.20061 2.20578 2.22708 Alpha virt. eigenvalues -- 2.25007 2.26229 2.29533 2.39867 2.41754 Alpha virt. eigenvalues -- 2.44732 2.45715 2.47339 2.48446 2.50656 Alpha virt. eigenvalues -- 2.51839 2.54006 2.54913 2.56145 2.56483 Alpha virt. eigenvalues -- 2.60509 2.62261 2.65474 2.67129 2.68358 Alpha virt. eigenvalues -- 2.70752 2.72854 2.74131 2.75568 2.77491 Alpha virt. eigenvalues -- 2.77829 2.78963 2.79453 2.80158 2.82925 Alpha virt. eigenvalues -- 2.83451 2.85603 2.86755 2.88503 2.89474 Alpha virt. eigenvalues -- 2.90427 2.91912 2.92814 2.92986 2.94162 Alpha virt. eigenvalues -- 2.96646 2.98456 3.00127 3.00431 3.02300 Alpha virt. eigenvalues -- 3.03304 3.04596 3.05483 3.06199 3.07804 Alpha virt. eigenvalues -- 3.09016 3.10139 3.12423 3.13197 3.15703 Alpha virt. eigenvalues -- 3.16531 3.18667 3.18917 3.20263 3.22232 Alpha virt. eigenvalues -- 3.23817 3.25058 3.26378 3.27838 3.28401 Alpha virt. eigenvalues -- 3.29712 3.30942 3.31994 3.32759 3.33181 Alpha virt. eigenvalues -- 3.34864 3.35552 3.36643 3.37683 3.38250 Alpha virt. eigenvalues -- 3.40332 3.41444 3.41913 3.42441 3.44084 Alpha virt. eigenvalues -- 3.45554 3.47486 3.48746 3.49449 3.50587 Alpha virt. eigenvalues -- 3.51847 3.53852 3.54178 3.55827 3.56703 Alpha virt. eigenvalues -- 3.59035 3.59885 3.61896 3.62713 3.65778 Alpha virt. eigenvalues -- 3.67543 3.68220 3.68910 3.70198 3.71472 Alpha virt. eigenvalues -- 3.72233 3.73904 3.77791 3.79007 3.79931 Alpha virt. eigenvalues -- 3.83109 3.83354 3.86175 3.86397 3.87720 Alpha virt. eigenvalues -- 3.90872 3.92123 3.92676 3.93448 3.95319 Alpha virt. eigenvalues -- 3.95575 3.96704 3.98444 3.99432 4.00730 Alpha virt. eigenvalues -- 4.01733 4.03106 4.03758 4.04101 4.05956 Alpha virt. eigenvalues -- 4.07129 4.07694 4.08263 4.10354 4.11422 Alpha virt. eigenvalues -- 4.11612 4.13666 4.14359 4.15097 4.15779 Alpha virt. eigenvalues -- 4.18582 4.19525 4.19712 4.21116 4.21343 Alpha virt. eigenvalues -- 4.22391 4.24486 4.25064 4.26203 4.28153 Alpha virt. eigenvalues -- 4.29740 4.30706 4.32794 4.33621 4.34214 Alpha virt. eigenvalues -- 4.36221 4.39070 4.40940 4.42914 4.46382 Alpha virt. eigenvalues -- 4.47562 4.48790 4.50233 4.53030 4.55369 Alpha virt. eigenvalues -- 4.56457 4.59262 4.60863 4.62018 4.63492 Alpha virt. eigenvalues -- 4.65798 4.66114 4.68003 4.68632 4.68959 Alpha virt. eigenvalues -- 4.72500 4.73094 4.74665 4.77125 4.77210 Alpha virt. eigenvalues -- 4.78360 4.79269 4.80320 4.85316 4.85355 Alpha virt. eigenvalues -- 4.92780 4.97343 4.98378 4.99481 5.05059 Alpha virt. eigenvalues -- 5.07273 5.09677 5.10866 5.11637 5.13273 Alpha virt. eigenvalues -- 5.14697 5.17021 5.19714 5.21829 5.22510 Alpha virt. eigenvalues -- 5.24489 5.25955 5.27903 5.28546 5.30317 Alpha virt. eigenvalues -- 5.33677 5.35139 5.36217 5.37433 5.39338 Alpha virt. eigenvalues -- 5.40168 5.41217 5.42414 5.44654 5.46074 Alpha virt. eigenvalues -- 5.47114 5.49644 5.51658 5.54548 5.57136 Alpha virt. eigenvalues -- 5.58731 5.61340 5.64067 5.64609 5.65135 Alpha virt. eigenvalues -- 5.69325 5.71087 5.72859 5.74591 5.76929 Alpha virt. eigenvalues -- 5.78790 5.89799 6.01013 6.05689 6.37743 Alpha virt. eigenvalues -- 6.45763 6.51925 6.60110 6.65111 6.70228 Alpha virt. eigenvalues -- 6.72106 6.73306 6.78149 6.89959 6.93270 Alpha virt. eigenvalues -- 7.06910 7.16109 7.26675 7.38072 7.44630 Alpha virt. eigenvalues -- 7.49327 7.75641 22.61232 22.73800 23.56959 Alpha virt. eigenvalues -- 23.62119 23.72569 23.77155 44.09496 44.32511 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.130588 0.286990 0.257808 -0.034974 -0.018864 -0.052154 2 C 0.286990 4.841902 -0.025828 0.001447 -0.000922 0.009774 3 C 0.257808 -0.025828 4.857629 0.417842 0.393354 0.429244 4 H -0.034974 0.001447 0.417842 0.536614 -0.013036 -0.022777 5 H -0.018864 -0.000922 0.393354 -0.013036 0.524862 -0.014589 6 H -0.052154 0.009774 0.429244 -0.022777 -0.014589 0.545993 7 C 0.330814 -0.037383 -0.043912 -0.007772 0.000593 0.003622 8 H -0.027282 -0.013380 0.007589 0.000271 -0.000385 -0.000208 9 H -0.032584 0.009649 -0.011169 0.000619 0.000332 0.000114 10 H -0.036721 -0.008497 -0.002272 -0.001383 0.000294 -0.000033 11 C -0.049391 0.333687 0.000092 -0.000087 0.000398 -0.003418 12 H -0.001681 -0.036638 -0.001735 -0.000117 0.000083 -0.000079 13 H 0.010064 -0.028396 -0.000236 0.000029 -0.000002 -0.000039 14 H -0.008484 -0.034800 -0.000220 -0.000005 -0.000054 0.000290 15 C -0.038867 0.333404 -0.010371 0.000333 0.000391 -0.007816 16 H -0.013843 -0.023867 -0.000529 -0.000059 0.000094 0.000438 17 H 0.010674 -0.032086 0.000236 0.000009 0.000010 0.000080 18 H -0.006935 -0.033816 -0.003819 0.000268 0.000012 -0.000455 19 O 0.108459 0.004924 -0.003342 0.001850 -0.001720 0.001372 20 H -0.006875 -0.001960 0.000823 0.000026 0.000415 -0.000144 21 H -0.017312 -0.017937 0.003025 -0.000308 0.000565 -0.000188 22 O -0.058192 0.211444 0.000941 -0.000129 -0.000009 0.000148 23 H 0.004784 -0.022335 -0.000648 0.000023 0.000024 -0.000051 7 8 9 10 11 12 1 C 0.330814 -0.027282 -0.032584 -0.036721 -0.049391 -0.001681 2 C -0.037383 -0.013380 0.009649 -0.008497 0.333687 -0.036638 3 C -0.043912 0.007589 -0.011169 -0.002272 0.000092 -0.001735 4 H -0.007772 0.000271 0.000619 -0.001383 -0.000087 -0.000117 5 H 0.000593 -0.000385 0.000332 0.000294 0.000398 0.000083 6 H 0.003622 -0.000208 0.000114 -0.000033 -0.003418 -0.000079 7 C 4.845613 0.411812 0.417816 0.398414 -0.002804 0.000887 8 H 0.411812 0.515696 -0.017506 -0.015087 0.000383 0.000115 9 H 0.417816 -0.017506 0.529373 -0.017488 -0.000170 -0.000035 10 H 0.398414 -0.015087 -0.017488 0.560030 0.001365 -0.000087 11 C -0.002804 0.000383 -0.000170 0.001365 4.886874 0.408049 12 H 0.000887 0.000115 -0.000035 -0.000087 0.408049 0.565003 13 H 0.000189 -0.000223 0.000020 0.000026 0.399993 -0.018453 14 H -0.000430 0.000967 0.000160 -0.002350 0.415219 -0.014557 15 C 0.002218 0.000634 -0.000405 0.000053 -0.044866 -0.007874 16 H 0.000315 -0.000009 -0.000026 -0.000045 0.007968 -0.000136 17 H -0.000382 -0.000046 0.000019 -0.000009 -0.011738 0.000584 18 H -0.000179 -0.000116 -0.000012 -0.000037 -0.006877 -0.000540 19 O -0.027658 -0.001406 -0.005784 0.004335 0.003301 -0.000019 20 H 0.001286 -0.000475 0.002308 0.000026 -0.000261 0.000001 21 H 0.002598 0.000661 -0.000667 0.000149 0.000596 -0.000209 22 O -0.020213 0.017506 0.000335 0.000544 -0.032104 0.005126 23 H 0.001763 -0.001184 0.000036 -0.000119 -0.002775 0.000107 13 14 15 16 17 18 1 C 0.010064 -0.008484 -0.038867 -0.013843 0.010674 -0.006935 2 C -0.028396 -0.034800 0.333404 -0.023867 -0.032086 -0.033816 3 C -0.000236 -0.000220 -0.010371 -0.000529 0.000236 -0.003819 4 H 0.000029 -0.000005 0.000333 -0.000059 0.000009 0.000268 5 H -0.000002 -0.000054 0.000391 0.000094 0.000010 0.000012 6 H -0.000039 0.000290 -0.007816 0.000438 0.000080 -0.000455 7 C 0.000189 -0.000430 0.002218 0.000315 -0.000382 -0.000179 8 H -0.000223 0.000967 0.000634 -0.000009 -0.000046 -0.000116 9 H 0.000020 0.000160 -0.000405 -0.000026 0.000019 -0.000012 10 H 0.000026 -0.002350 0.000053 -0.000045 -0.000009 -0.000037 11 C 0.399993 0.415219 -0.044866 0.007968 -0.011738 -0.006877 12 H -0.018453 -0.014557 -0.007874 -0.000136 0.000584 -0.000540 13 H 0.561130 -0.021740 -0.011377 0.000054 0.003180 0.000315 14 H -0.021740 0.542895 0.008221 -0.000345 -0.000098 -0.000330 15 C -0.011377 0.008221 4.874531 0.406998 0.407066 0.410861 16 H 0.000054 -0.000345 0.406998 0.544068 -0.017835 -0.017187 17 H 0.003180 -0.000098 0.407066 -0.017835 0.555233 -0.018644 18 H 0.000315 -0.000330 0.410861 -0.017187 -0.018644 0.579245 19 O -0.000123 -0.000111 -0.018750 0.009477 0.000384 0.000496 20 H 0.000015 -0.000003 0.001068 -0.000134 0.000009 -0.000053 21 H -0.000043 -0.000029 0.004523 -0.000607 -0.000278 0.000252 22 O -0.002434 0.002729 -0.029534 0.000573 -0.002318 0.006019 23 H 0.003225 -0.000727 -0.005960 -0.000394 0.003815 0.000288 19 20 21 22 23 1 C 0.108459 -0.006875 -0.017312 -0.058192 0.004784 2 C 0.004924 -0.001960 -0.017937 0.211444 -0.022335 3 C -0.003342 0.000823 0.003025 0.000941 -0.000648 4 H 0.001850 0.000026 -0.000308 -0.000129 0.000023 5 H -0.001720 0.000415 0.000565 -0.000009 0.000024 6 H 0.001372 -0.000144 -0.000188 0.000148 -0.000051 7 C -0.027658 0.001286 0.002598 -0.020213 0.001763 8 H -0.001406 -0.000475 0.000661 0.017506 -0.001184 9 H -0.005784 0.002308 -0.000667 0.000335 0.000036 10 H 0.004335 0.000026 0.000149 0.000544 -0.000119 11 C 0.003301 -0.000261 0.000596 -0.032104 -0.002775 12 H -0.000019 0.000001 -0.000209 0.005126 0.000107 13 H -0.000123 0.000015 -0.000043 -0.002434 0.003225 14 H -0.000111 -0.000003 -0.000029 0.002729 -0.000727 15 C -0.018750 0.001068 0.004523 -0.029534 -0.005960 16 H 0.009477 -0.000134 -0.000607 0.000573 -0.000394 17 H 0.000384 0.000009 -0.000278 -0.002318 0.003815 18 H 0.000496 -0.000053 0.000252 0.006019 0.000288 19 O 7.398504 0.333910 0.319719 -0.028727 0.000816 20 H 0.333910 0.422542 -0.014601 -0.000044 0.000075 21 H 0.319719 -0.014601 0.414617 0.046880 -0.002173 22 O -0.028727 -0.000044 0.046880 7.960823 0.329713 23 H 0.000816 0.000075 -0.002173 0.329713 0.479725 Mulliken charges: 1 1 C 0.263976 2 C 0.284623 3 C -0.264498 4 H 0.121316 5 H 0.128155 6 H 0.110878 7 C -0.277207 8 H 0.121673 9 H 0.125066 10 H 0.118890 11 C -0.303434 12 H 0.102205 13 H 0.104825 14 H 0.113804 15 C -0.274480 16 H 0.105032 17 H 0.102132 18 H 0.091244 19 O -0.099907 20 H 0.262045 21 H 0.260769 22 O -0.409080 23 H 0.211973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263976 2 C 0.284623 3 C 0.095851 7 C 0.088422 11 C 0.017401 15 C 0.023927 19 O 0.422907 22 O -0.197107 APT charges: 1 1 C 0.266411 2 C 0.143767 3 C -1.069984 4 H 0.447076 5 H 0.416553 6 H 0.281685 7 C -1.099606 8 H 0.348203 9 H 0.478479 10 H 0.330375 11 C -1.052944 12 H 0.295914 13 H 0.453051 14 H 0.333894 15 C -1.045167 16 H 0.304439 17 H 0.457205 18 H 0.301229 19 O -0.689752 20 H 0.749054 21 H 0.469675 22 O -0.773072 23 H 0.653516 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.266411 2 C 0.143767 3 C 0.075329 7 C 0.057451 11 C 0.029915 15 C 0.017706 19 O 0.528976 22 O -0.119555 Electronic spatial extent (au): = 989.5041 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0140 Y= 0.3209 Z= -0.7414 Tot= 4.0945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6441 YY= -39.0497 ZZ= -46.5298 XY= -4.1293 XZ= 2.1282 YZ= 2.0280 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4304 YY= 0.0249 ZZ= -7.4553 XY= -4.1293 XZ= 2.1282 YZ= 2.0280 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.8499 YYY= 2.7596 ZZZ= 12.7410 XYY= 3.8702 XXY= 5.3396 XXZ= -5.4245 XZZ= 2.3179 YZZ= 3.7223 YYZ= -4.6832 XYZ= 1.0161 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.0918 YYYY= -421.7883 ZZZZ= -343.9106 XXXY= 35.1471 XXXZ= 19.3958 YYYX= 35.0311 YYYZ= 24.1544 ZZZX= 0.8138 ZZZY= 11.8273 XXYY= -133.5885 XXZZ= -120.8216 YYZZ= -121.7537 XXYZ= 7.1998 YYXZ= -5.1382 ZZXY= 12.9895 N-N= 4.554899258943D+02 E-N=-1.803604241132D+03 KE= 3.860079778020D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 114.020 0.323 110.282 0.962 2.222 107.285 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32735. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002557648 -0.000937024 -0.000051104 2 6 -0.000483703 -0.000168337 0.000096448 3 6 -0.001703015 -0.000490416 -0.000008155 4 1 -0.000972250 -0.000875228 -0.000848048 5 1 -0.000967697 0.000504799 0.001647809 6 1 -0.000955117 -0.000397952 -0.000999795 7 6 -0.000313443 -0.000168598 -0.000078030 8 1 -0.000411673 0.000374856 -0.000493957 9 1 0.000104090 0.000580563 -0.000969353 10 1 0.000226723 -0.001343175 0.000833000 11 6 -0.000959713 0.000237808 -0.000261466 12 1 -0.001181889 0.000457530 -0.000312508 13 1 -0.000383204 0.000616482 -0.000144381 14 1 -0.001147064 0.000245581 -0.000258897 15 6 0.000112232 -0.000441919 0.000014781 16 1 0.000265074 -0.001012660 0.000349700 17 1 0.000387006 -0.000263236 -0.000029303 18 1 0.000080885 -0.000226408 -0.000077449 19 8 0.003659694 0.001801908 -0.000237865 20 1 0.004461972 0.002222693 0.001103493 21 1 0.004408130 0.000936647 0.000399600 22 8 -0.000791033 -0.000785574 0.000169497 23 1 -0.000878358 -0.000868343 0.000155983 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461972 RMS 0.001181194 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt125 Step number 1 out of a maximum of 40 Point Number: 55 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09997 NET REACTION COORDINATE UP TO THIS POINT = 5.49281 # OF POINTS ALONG THE PATH = 125 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.477544 0.561133 -0.029558 2 6 0 0.430847 -0.679778 -0.157910 3 6 0 -0.393780 1.285915 1.300726 4 1 0 -0.181999 2.341008 1.144466 5 1 0 -1.335550 1.206240 1.836152 6 1 0 0.381893 0.873464 1.939448 7 6 0 -0.502506 1.482624 -1.221991 8 1 0 -0.592148 0.938907 -2.156915 9 1 0 -1.319547 2.195944 -1.119426 10 1 0 0.421034 2.060784 -1.237708 11 6 0 1.901595 -0.279534 -0.300115 12 1 0 2.264029 0.248430 0.580932 13 1 0 2.492218 -1.191612 -0.395640 14 1 0 2.076526 0.334450 -1.180032 15 6 0 0.259820 -1.643325 1.019402 16 1 0 -0.786112 -1.873877 1.203384 17 1 0 0.782353 -2.570725 0.790889 18 1 0 0.690581 -1.239684 1.932477 19 8 0 -1.938685 -0.180293 -0.054006 20 1 0 -2.696899 0.400976 -0.237627 21 1 0 -1.893822 -0.871521 -0.750662 22 8 0 -0.045553 -1.300502 -1.366857 23 1 0 0.463248 -2.099024 -1.539431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543214 0.000000 3 C 1.517227 2.582940 0.000000 4 H 2.152588 3.346179 1.087424 0.000000 5 H 2.152489 3.263971 1.086261 1.759775 0.000000 6 H 2.170983 2.610338 1.086163 1.761720 1.752433 7 C 1.507204 2.584453 2.532709 2.537650 3.181602 8 H 2.163676 2.768155 3.480667 3.610156 4.070467 9 H 2.137612 3.501167 2.746330 2.537767 3.116923 10 H 2.125094 2.945631 2.776326 2.473242 3.642039 11 C 2.537760 1.530855 3.206566 3.646289 4.153345 12 H 2.826076 2.183578 2.942520 3.267952 3.930642 13 H 3.467798 2.137227 4.164706 4.690712 5.038095 14 H 2.810383 2.186699 3.627927 3.811890 4.636772 15 C 2.550227 1.530926 3.014429 4.010705 3.366349 16 H 2.746749 2.181738 3.185543 4.258366 3.192083 17 H 3.474048 2.144634 4.064098 5.017979 4.454610 18 H 2.908099 2.179604 2.820212 3.768782 3.177582 19 O 1.638671 2.423832 2.524242 3.298369 2.420525 20 H 2.234832 3.310163 2.907577 3.463903 2.608118 21 H 2.139704 2.406701 3.333594 4.103924 3.364575 22 O 2.332524 1.440072 3.731864 4.425602 4.266979 23 H 3.200195 1.980886 4.500978 5.228149 5.055197 6 7 8 9 10 6 H 0.000000 7 C 3.338852 0.000000 8 H 4.211084 1.085240 0.000000 9 H 3.741732 1.089450 1.784835 0.000000 10 H 3.391987 1.089698 1.769206 1.749823 0.000000 11 C 2.941860 3.120057 3.339320 4.144275 2.923736 12 H 2.403886 3.525263 4.016256 4.418828 3.160492 13 H 3.764392 4.099118 4.141801 5.150627 3.946766 14 H 3.590748 2.823379 2.905424 3.873260 2.392532 15 C 2.682464 3.921293 4.181239 4.670007 4.340617 16 H 3.074720 4.150780 4.386454 4.716295 4.785153 17 H 3.652668 4.704486 4.785010 5.548731 5.069185 18 H 2.135587 4.334177 4.807784 5.015801 4.584302 19 O 3.235636 2.488392 2.736421 2.676743 3.462926 20 H 3.800244 2.637100 2.898795 2.428286 3.671053 21 H 3.931990 2.774871 2.636201 3.142470 3.767517 22 O 3.980011 2.824107 2.436783 3.729533 3.395972 23 H 4.576560 3.723124 3.274778 4.669209 4.170950 11 12 13 14 15 11 C 0.000000 12 H 1.089196 0.000000 13 H 1.090801 1.754846 0.000000 14 H 1.087121 1.773006 1.765485 0.000000 15 C 2.509277 2.790671 2.681415 3.471242 0.000000 16 H 3.467881 3.767623 3.710769 4.330366 1.086728 17 H 2.773544 3.191720 2.496686 3.741584 1.088728 18 H 2.715310 2.552821 2.944204 3.753193 1.087284 19 O 3.849438 4.271973 4.557673 4.201763 2.850630 20 H 4.648994 5.030319 5.430307 4.866018 3.808080 21 H 3.867639 4.507234 4.412012 4.171617 2.892574 22 O 2.443706 3.395179 2.719449 2.685366 2.430023 23 H 2.629694 3.639957 2.499674 2.941705 2.607043 16 17 18 19 20 16 H 0.000000 17 H 1.765171 0.000000 18 H 1.764766 1.755937 0.000000 19 O 2.403680 3.719148 3.461425 0.000000 20 H 3.301905 4.689781 4.344668 0.972871 0.000000 21 H 2.459682 3.524995 3.743517 0.982414 1.589775 22 O 2.735566 2.637188 3.381005 2.561717 3.346613 23 H 3.022354 2.398901 3.583894 3.414279 4.234528 21 22 23 21 H 0.000000 22 O 1.994948 0.000000 23 H 2.772130 0.962444 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3162522 1.7344315 1.7030579 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 456.3856107855 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 456.3495968237 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32753. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.69D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001228 -0.000668 -0.000003 Rot= 1.000000 0.000092 -0.000046 0.000010 Ang= 0.01 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6368547. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1452. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1085 154. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1452. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 1447 760. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -388.131753793 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19465018D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27142 -19.16529 -10.30854 -10.27557 -10.19719 Alpha occ. eigenvalues -- -10.19644 -10.18569 -10.18206 -1.15737 -1.06455 Alpha occ. eigenvalues -- -0.86622 -0.79087 -0.73910 -0.71863 -0.68907 Alpha occ. eigenvalues -- -0.64520 -0.60707 -0.54977 -0.52227 -0.51132 Alpha occ. eigenvalues -- -0.49098 -0.46864 -0.44322 -0.43630 -0.42916 Alpha occ. eigenvalues -- -0.42536 -0.41662 -0.40810 -0.40032 -0.38330 Alpha occ. eigenvalues -- -0.38124 -0.36291 -0.32014 Alpha virt. eigenvalues -- -0.03430 0.00117 0.02637 0.04660 0.05999 Alpha virt. eigenvalues -- 0.06551 0.06987 0.07523 0.08611 0.09898 Alpha virt. eigenvalues -- 0.10063 0.11258 0.11982 0.12229 0.13527 Alpha virt. eigenvalues -- 0.13611 0.14529 0.14758 0.15441 0.17492 Alpha virt. eigenvalues -- 0.17720 0.19775 0.21284 0.21696 0.23929 Alpha virt. eigenvalues -- 0.24545 0.25385 0.26072 0.27360 0.28795 Alpha virt. eigenvalues -- 0.29264 0.30894 0.32547 0.34708 0.35949 Alpha virt. eigenvalues -- 0.36376 0.37263 0.38226 0.38667 0.38973 Alpha virt. eigenvalues -- 0.39485 0.40242 0.40906 0.41640 0.42295 Alpha virt. eigenvalues -- 0.42778 0.43540 0.44088 0.44494 0.45396 Alpha virt. eigenvalues -- 0.45673 0.46212 0.47223 0.48740 0.49254 Alpha virt. eigenvalues -- 0.50743 0.50933 0.52757 0.53856 0.54640 Alpha virt. eigenvalues -- 0.55710 0.56910 0.59841 0.63428 0.65002 Alpha virt. eigenvalues -- 0.66918 0.67344 0.69175 0.70295 0.71592 Alpha virt. eigenvalues -- 0.73991 0.75722 0.77277 0.79420 0.81432 Alpha virt. eigenvalues -- 0.81679 0.82972 0.84249 0.87521 0.88051 Alpha virt. eigenvalues -- 0.89737 0.90921 0.91664 0.91927 0.92886 Alpha virt. eigenvalues -- 0.94136 0.95798 0.96965 0.97413 0.98587 Alpha virt. eigenvalues -- 0.98850 1.00587 1.01396 1.02341 1.03659 Alpha virt. eigenvalues -- 1.04950 1.06065 1.07736 1.08525 1.10450 Alpha virt. eigenvalues -- 1.10843 1.13154 1.14493 1.15075 1.17295 Alpha virt. eigenvalues -- 1.18455 1.19318 1.20379 1.22344 1.22846 Alpha virt. eigenvalues -- 1.24598 1.26002 1.27591 1.28301 1.28692 Alpha virt. eigenvalues -- 1.29920 1.30916 1.32949 1.34725 1.35469 Alpha virt. eigenvalues -- 1.37007 1.38582 1.39309 1.40260 1.41938 Alpha virt. eigenvalues -- 1.43205 1.44958 1.46118 1.47593 1.48493 Alpha virt. eigenvalues -- 1.48950 1.50189 1.50651 1.51224 1.52116 Alpha virt. eigenvalues -- 1.53066 1.54109 1.55140 1.56543 1.57673 Alpha virt. eigenvalues -- 1.59048 1.61167 1.62194 1.63059 1.65544 Alpha virt. eigenvalues -- 1.66438 1.67998 1.72080 1.74358 1.77592 Alpha virt. eigenvalues -- 1.82238 1.83970 1.86242 1.86796 1.89361 Alpha virt. eigenvalues -- 1.91457 1.92452 1.95425 1.97636 1.99370 Alpha virt. eigenvalues -- 2.03987 2.04587 2.05547 2.06505 2.08858 Alpha virt. eigenvalues -- 2.14622 2.16717 2.19986 2.21020 2.23283 Alpha virt. eigenvalues -- 2.25177 2.26718 2.29671 2.40152 2.41918 Alpha virt. eigenvalues -- 2.44806 2.45852 2.47554 2.48401 2.50669 Alpha virt. eigenvalues -- 2.52124 2.54369 2.55209 2.56339 2.56885 Alpha virt. eigenvalues -- 2.60891 2.62573 2.65529 2.67069 2.68297 Alpha virt. eigenvalues -- 2.70904 2.73039 2.74302 2.75678 2.77406 Alpha virt. eigenvalues -- 2.77814 2.78956 2.79799 2.80332 2.83118 Alpha virt. eigenvalues -- 2.83556 2.85735 2.86714 2.88560 2.89600 Alpha virt. eigenvalues -- 2.90470 2.92120 2.92752 2.93169 2.94274 Alpha virt. eigenvalues -- 2.96668 2.98662 3.00148 3.00655 3.02254 Alpha virt. eigenvalues -- 3.03549 3.04589 3.05820 3.06362 3.08264 Alpha virt. eigenvalues -- 3.09044 3.10325 3.12441 3.13310 3.15986 Alpha virt. eigenvalues -- 3.16452 3.18880 3.19016 3.20365 3.22336 Alpha virt. eigenvalues -- 3.23960 3.25037 3.26639 3.28040 3.28381 Alpha virt. eigenvalues -- 3.29672 3.31278 3.32055 3.32809 3.33348 Alpha virt. eigenvalues -- 3.35092 3.35415 3.36903 3.38167 3.38233 Alpha virt. eigenvalues -- 3.40843 3.41619 3.41977 3.42578 3.44197 Alpha virt. eigenvalues -- 3.45624 3.47592 3.48687 3.49605 3.50856 Alpha virt. eigenvalues -- 3.51888 3.53905 3.54264 3.55999 3.56968 Alpha virt. eigenvalues -- 3.59098 3.59998 3.62149 3.62984 3.65911 Alpha virt. eigenvalues -- 3.67695 3.68410 3.69057 3.70405 3.71728 Alpha virt. eigenvalues -- 3.72635 3.74138 3.78035 3.79308 3.79892 Alpha virt. eigenvalues -- 3.83240 3.83576 3.86226 3.86630 3.87919 Alpha virt. eigenvalues -- 3.90888 3.92471 3.92981 3.93525 3.95520 Alpha virt. eigenvalues -- 3.95838 3.97058 3.98856 3.99744 4.00813 Alpha virt. eigenvalues -- 4.01768 4.03599 4.04178 4.04273 4.06129 Alpha virt. eigenvalues -- 4.07422 4.07738 4.08597 4.10662 4.11737 Alpha virt. eigenvalues -- 4.11955 4.14090 4.14480 4.15163 4.15983 Alpha virt. eigenvalues -- 4.18934 4.19651 4.20208 4.21327 4.21570 Alpha virt. eigenvalues -- 4.22438 4.24850 4.25350 4.26593 4.28695 Alpha virt. eigenvalues -- 4.29886 4.31396 4.33258 4.34086 4.34528 Alpha virt. eigenvalues -- 4.36300 4.40102 4.40937 4.43271 4.46382 Alpha virt. eigenvalues -- 4.47746 4.49246 4.50418 4.53371 4.55714 Alpha virt. eigenvalues -- 4.57091 4.59625 4.60939 4.62296 4.63537 Alpha virt. eigenvalues -- 4.65812 4.66123 4.67943 4.68657 4.69061 Alpha virt. eigenvalues -- 4.72550 4.73165 4.75228 4.77263 4.77310 Alpha virt. eigenvalues -- 4.78650 4.79657 4.80680 4.85413 4.85651 Alpha virt. eigenvalues -- 4.94662 4.97030 4.98672 4.99920 5.04925 Alpha virt. eigenvalues -- 5.07354 5.09707 5.10918 5.11873 5.13295 Alpha virt. eigenvalues -- 5.14542 5.17027 5.19741 5.22261 5.22887 Alpha virt. eigenvalues -- 5.24537 5.26036 5.27869 5.28761 5.30377 Alpha virt. eigenvalues -- 5.33731 5.35219 5.36347 5.37516 5.39487 Alpha virt. eigenvalues -- 5.40187 5.41229 5.42571 5.44595 5.46179 Alpha virt. eigenvalues -- 5.47174 5.49569 5.51843 5.54629 5.57292 Alpha virt. eigenvalues -- 5.58561 5.61511 5.64446 5.64784 5.65155 Alpha virt. eigenvalues -- 5.69970 5.71532 5.73065 5.74584 5.76992 Alpha virt. eigenvalues -- 5.79712 5.89862 6.01114 6.05955 6.38390 Alpha virt. eigenvalues -- 6.46268 6.52712 6.61853 6.65712 6.70257 Alpha virt. eigenvalues -- 6.72256 6.73459 6.78354 6.90658 6.94276 Alpha virt. eigenvalues -- 7.06843 7.17048 7.25663 7.38097 7.45596 Alpha virt. eigenvalues -- 7.49117 7.76862 22.60534 22.73555 23.57244 Alpha virt. eigenvalues -- 23.62303 23.72474 23.77188 44.12416 44.32517 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121515 0.285503 0.261812 -0.035413 -0.019148 -0.052542 2 C 0.285503 4.852701 -0.026339 0.001465 -0.000661 0.009329 3 C 0.261812 -0.026339 4.858232 0.418595 0.393248 0.429433 4 H -0.035413 0.001465 0.418595 0.538234 -0.013275 -0.022955 5 H -0.019148 -0.000661 0.393248 -0.013275 0.526912 -0.014848 6 H -0.052542 0.009329 0.429433 -0.022955 -0.014848 0.548119 7 C 0.333272 -0.037078 -0.044292 -0.008265 0.000934 0.003640 8 H -0.026586 -0.013585 0.007747 0.000287 -0.000390 -0.000213 9 H -0.032822 0.009784 -0.011210 0.000624 0.000352 0.000100 10 H -0.037022 -0.008706 -0.002395 -0.001390 0.000278 -0.000024 11 C -0.049161 0.333454 -0.000028 -0.000063 0.000371 -0.003398 12 H -0.001490 -0.037458 -0.001517 -0.000134 0.000084 -0.000101 13 H 0.010059 -0.028380 -0.000250 0.000029 -0.000001 -0.000045 14 H -0.008822 -0.034671 -0.000199 -0.000007 -0.000055 0.000297 15 C -0.038411 0.334553 -0.010588 0.000346 0.000415 -0.007791 16 H -0.013991 -0.023317 -0.000422 -0.000058 0.000090 0.000453 17 H 0.010523 -0.032201 0.000239 0.000009 0.000011 0.000076 18 H -0.006694 -0.034588 -0.003989 0.000268 0.000013 -0.000395 19 O 0.116071 0.002778 -0.004204 0.001966 -0.001663 0.001435 20 H -0.008153 -0.001596 0.000846 0.000048 0.000422 -0.000157 21 H -0.019264 -0.018598 0.002987 -0.000328 0.000577 -0.000198 22 O -0.056974 0.207769 0.000895 -0.000130 -0.000013 0.000158 23 H 0.004629 -0.022148 -0.000643 0.000023 0.000025 -0.000054 7 8 9 10 11 12 1 C 0.333272 -0.026586 -0.032822 -0.037022 -0.049161 -0.001490 2 C -0.037078 -0.013585 0.009784 -0.008706 0.333454 -0.037458 3 C -0.044292 0.007747 -0.011210 -0.002395 -0.000028 -0.001517 4 H -0.008265 0.000287 0.000624 -0.001390 -0.000063 -0.000134 5 H 0.000934 -0.000390 0.000352 0.000278 0.000371 0.000084 6 H 0.003640 -0.000213 0.000100 -0.000024 -0.003398 -0.000101 7 C 4.849547 0.410608 0.417632 0.400022 -0.002638 0.000750 8 H 0.410608 0.516574 -0.017533 -0.015139 0.000362 0.000122 9 H 0.417632 -0.017533 0.530434 -0.017700 -0.000184 -0.000036 10 H 0.400022 -0.015139 -0.017700 0.561448 0.001295 -0.000090 11 C -0.002638 0.000362 -0.000184 0.001295 4.885455 0.408673 12 H 0.000750 0.000122 -0.000036 -0.000090 0.408673 0.565875 13 H 0.000208 -0.000223 0.000020 0.000029 0.400310 -0.018514 14 H -0.000386 0.000969 0.000163 -0.002417 0.415430 -0.014755 15 C 0.002205 0.000616 -0.000399 0.000047 -0.045281 -0.007898 16 H 0.000269 -0.000011 -0.000029 -0.000043 0.008046 -0.000132 17 H -0.000373 -0.000045 0.000019 -0.000010 -0.011822 0.000588 18 H -0.000141 -0.000115 -0.000013 -0.000036 -0.006839 -0.000518 19 O -0.030376 -0.001143 -0.005563 0.004329 0.003191 -0.000015 20 H 0.001432 -0.000526 0.002498 0.000044 -0.000273 0.000000 21 H 0.002799 0.000689 -0.000700 0.000175 0.000658 -0.000226 22 O -0.020469 0.017319 0.000342 0.000544 -0.031727 0.005107 23 H 0.001744 -0.001153 0.000037 -0.000122 -0.002565 0.000090 13 14 15 16 17 18 1 C 0.010059 -0.008822 -0.038411 -0.013991 0.010523 -0.006694 2 C -0.028380 -0.034671 0.334553 -0.023317 -0.032201 -0.034588 3 C -0.000250 -0.000199 -0.010588 -0.000422 0.000239 -0.003989 4 H 0.000029 -0.000007 0.000346 -0.000058 0.000009 0.000268 5 H -0.000001 -0.000055 0.000415 0.000090 0.000011 0.000013 6 H -0.000045 0.000297 -0.007791 0.000453 0.000076 -0.000395 7 C 0.000208 -0.000386 0.002205 0.000269 -0.000373 -0.000141 8 H -0.000223 0.000969 0.000616 -0.000011 -0.000045 -0.000115 9 H 0.000020 0.000163 -0.000399 -0.000029 0.000019 -0.000013 10 H 0.000029 -0.002417 0.000047 -0.000043 -0.000010 -0.000036 11 C 0.400310 0.415430 -0.045281 0.008046 -0.011822 -0.006839 12 H -0.018514 -0.014755 -0.007898 -0.000132 0.000588 -0.000518 13 H 0.561363 -0.021866 -0.011372 0.000050 0.003195 0.000306 14 H -0.021866 0.544099 0.008209 -0.000346 -0.000101 -0.000331 15 C -0.011372 0.008209 4.872267 0.406241 0.407634 0.411462 16 H 0.000050 -0.000346 0.406241 0.544822 -0.017898 -0.017193 17 H 0.003195 -0.000101 0.407634 -0.017898 0.555137 -0.018703 18 H 0.000306 -0.000331 0.411462 -0.017193 -0.018703 0.579208 19 O -0.000127 -0.000101 -0.017819 0.009262 0.000366 0.000489 20 H 0.000017 -0.000004 0.000973 -0.000125 0.000013 -0.000055 21 H -0.000049 -0.000030 0.004653 -0.000573 -0.000294 0.000267 22 O -0.002452 0.002691 -0.029765 0.000600 -0.002330 0.006047 23 H 0.003220 -0.000730 -0.005953 -0.000387 0.003860 0.000284 19 20 21 22 23 1 C 0.116071 -0.008153 -0.019264 -0.056974 0.004629 2 C 0.002778 -0.001596 -0.018598 0.207769 -0.022148 3 C -0.004204 0.000846 0.002987 0.000895 -0.000643 4 H 0.001966 0.000048 -0.000328 -0.000130 0.000023 5 H -0.001663 0.000422 0.000577 -0.000013 0.000025 6 H 0.001435 -0.000157 -0.000198 0.000158 -0.000054 7 C -0.030376 0.001432 0.002799 -0.020469 0.001744 8 H -0.001143 -0.000526 0.000689 0.017319 -0.001153 9 H -0.005563 0.002498 -0.000700 0.000342 0.000037 10 H 0.004329 0.000044 0.000175 0.000544 -0.000122 11 C 0.003191 -0.000273 0.000658 -0.031727 -0.002565 12 H -0.000015 0.000000 -0.000226 0.005107 0.000090 13 H -0.000127 0.000017 -0.000049 -0.002452 0.003220 14 H -0.000101 -0.000004 -0.000030 0.002691 -0.000730 15 C -0.017819 0.000973 0.004653 -0.029765 -0.005953 16 H 0.009262 -0.000125 -0.000573 0.000600 -0.000387 17 H 0.000366 0.000013 -0.000294 -0.002330 0.003860 18 H 0.000489 -0.000055 0.000267 0.006047 0.000284 19 O 7.376947 0.335439 0.320463 -0.029889 0.000854 20 H 0.335439 0.420859 -0.015026 -0.000078 0.000082 21 H 0.320463 -0.015026 0.411711 0.050122 -0.002343 22 O -0.029889 -0.000078 0.050122 7.962437 0.329708 23 H 0.000854 0.000082 -0.002343 0.329708 0.478947 Mulliken charges: 1 1 C 0.263111 2 C 0.281991 3 C -0.267956 4 H 0.120125 5 H 0.126322 6 H 0.109682 7 C -0.281043 8 H 0.121369 9 H 0.124182 10 H 0.116881 11 C -0.303264 12 H 0.101595 13 H 0.104475 14 H 0.112962 15 C -0.274344 16 H 0.104693 17 H 0.102109 18 H 0.091265 19 O -0.082689 20 H 0.263320 21 H 0.262529 22 O -0.409911 23 H 0.212595 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.263111 2 C 0.281991 3 C 0.088174 7 C 0.081390 11 C 0.015768 15 C 0.023722 19 O 0.443160 22 O -0.197316 Electronic spatial extent (au): = 986.5679 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1188 Y= 0.2423 Z= -0.7452 Tot= 4.1926 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.6506 YY= -39.1808 ZZ= -46.6356 XY= -4.1431 XZ= 2.0714 YZ= 2.0196 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.5051 YY= -0.0252 ZZ= -7.4799 XY= -4.1431 XZ= 2.0714 YZ= 2.0196 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -32.5684 YYY= 2.3809 ZZZ= 12.6909 XYY= 3.9028 XXY= 5.4619 XXZ= -5.1648 XZZ= 2.3726 YZZ= 3.5661 YYZ= -4.6886 XYZ= 1.0737 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.7221 YYYY= -422.7784 ZZZZ= -344.5596 XXXY= 35.6379 XXXZ= 18.7923 YYYX= 35.5778 YYYZ= 24.3577 ZZZX= 0.8630 ZZZY= 11.8918 XXYY= -133.1827 XXZZ= -120.4498 YYZZ= -122.1194 XXYZ= 7.0327 YYXZ= -5.1224 ZZXY= 13.1493 N-N= 4.563495968237D+02 E-N=-1.805279045794D+03 KE= 3.860212032011D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 113.013 -0.008 109.901 0.964 2.253 107.062 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32753. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001493091 -0.000590265 0.000051150 2 6 -0.000344648 -0.000158659 0.000124352 3 6 -0.001245287 -0.000294260 0.000048137 4 1 -0.000888645 -0.000558665 -0.000620781 5 1 -0.000781588 0.000342117 0.001156738 6 1 -0.000795659 -0.000302852 -0.000645038 7 6 -0.000135018 -0.000135244 -0.000036083 8 1 -0.000270018 0.000265912 -0.000338907 9 1 0.000202726 0.000463724 -0.000768138 10 1 0.000299937 -0.001056633 0.000633030 11 6 -0.000789251 0.000216189 -0.000280664 12 1 -0.001119296 0.000495784 -0.000323542 13 1 -0.000286896 0.000562387 -0.000175465 14 1 -0.001141351 0.000254483 -0.000299537 15 6 0.000129317 -0.000376625 0.000045004 16 1 0.000273862 -0.000947363 0.000301028 17 1 0.000411747 -0.000203502 -0.000046646 18 1 0.000101292 -0.000236440 -0.000017004 19 8 0.002536726 0.000953266 0.000003548 20 1 0.003509085 0.001865940 0.000655912 21 1 0.003711997 0.000822770 0.000013311 22 8 -0.000808532 -0.000587132 0.000265753 23 1 -0.001077412 -0.000794931 0.000253841 ------------------------------------------------------------------- Cartesian Forces: Max 0.003711997 RMS 0.000920903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt126 Step number 1 out of a maximum of 40 Point Number: 56 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 5.59274 # OF POINTS ALONG THE PATH = 126 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.488172 0.556625 -0.028925 2 6 0 0.428705 -0.681007 -0.156837 3 6 0 -0.401851 1.284268 1.301378 4 1 0 -0.188391 2.337910 1.140762 5 1 0 -1.340886 1.208202 1.843169 6 1 0 0.376498 0.871756 1.936089 7 6 0 -0.502829 1.481678 -1.222120 8 1 0 -0.593521 0.940461 -2.158808 9 1 0 -1.317435 2.199072 -1.124368 10 1 0 0.423749 2.053756 -1.233651 11 6 0 1.896091 -0.277996 -0.302347 12 1 0 2.255834 0.252471 0.578305 13 1 0 2.490558 -1.187403 -0.397148 14 1 0 2.067771 0.336390 -1.182550 15 6 0 0.260992 -1.646035 1.019891 16 1 0 -0.783891 -1.880929 1.205487 17 1 0 0.785757 -2.572067 0.790493 18 1 0 0.691476 -1.241588 1.932655 19 8 0 -1.920707 -0.174556 -0.053348 20 1 0 -2.673646 0.413602 -0.234680 21 1 0 -1.868172 -0.865353 -0.751874 22 8 0 -0.051851 -1.304291 -1.364582 23 1 0 0.453919 -2.104965 -1.536988 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545561 0.000000 3 C 1.518757 2.584283 0.000000 4 H 2.151979 3.343416 1.086979 0.000000 5 H 2.157871 3.271175 1.086789 1.760074 0.000000 6 H 2.169848 2.606556 1.085749 1.761037 1.752495 7 C 1.509852 2.584529 2.533221 2.532828 3.189534 8 H 2.166756 2.771641 3.482503 3.606128 4.079958 9 H 2.141333 3.504280 2.749438 2.534726 3.128682 10 H 2.127056 2.939130 2.774905 2.468461 3.646330 11 C 2.540877 1.528663 3.208292 3.642882 4.158129 12 H 2.826801 2.179499 2.941212 3.261847 3.930610 13 H 3.471319 2.136685 4.166555 4.687192 5.043600 14 H 2.812862 2.184885 3.628691 3.807115 4.640471 15 C 2.552052 1.531044 3.017494 4.011031 3.374976 16 H 2.748252 2.183146 3.189611 4.261151 3.203062 17 H 3.476069 2.145000 4.067276 5.017920 4.463314 18 H 2.910830 2.179283 2.823795 3.770154 3.184332 19 O 1.608533 2.405606 2.504072 3.277087 2.417641 20 H 2.199793 3.290716 2.877254 3.430932 2.593279 21 H 2.109284 2.379853 3.314636 4.082233 3.363318 22 O 2.331816 1.441550 3.732356 4.422784 4.273628 23 H 3.200914 1.983207 4.502840 5.227050 5.062002 6 7 8 9 10 6 H 0.000000 7 C 3.334592 0.000000 8 H 4.208781 1.085599 0.000000 9 H 3.741333 1.089859 1.782756 0.000000 10 H 3.383284 1.089015 1.769232 1.750652 0.000000 11 C 2.939674 3.114041 3.336054 4.139847 2.910702 12 H 2.399790 3.516064 4.010479 4.410964 3.143938 13 H 3.762097 4.094501 4.140386 5.147609 3.934025 14 H 3.587886 2.814469 2.898354 3.864270 2.377975 15 C 2.681796 3.923344 4.186201 4.676979 4.335135 16 H 3.075313 4.156849 4.394879 4.728563 4.784301 17 H 3.652369 4.705732 4.789430 5.554627 5.062257 18 H 2.136690 4.335337 4.811717 5.021878 4.577823 19 O 3.213997 2.473765 2.727205 2.673038 3.443104 20 H 3.771673 2.613095 2.882146 2.412210 3.644434 21 H 3.909122 2.755693 2.620145 3.135724 3.742487 22 O 3.976567 2.825828 2.441949 3.732689 3.394086 23 H 4.574836 3.725388 3.280002 4.672547 4.169879 11 12 13 14 15 11 C 0.000000 12 H 1.089201 0.000000 13 H 1.090596 1.754948 0.000000 14 H 1.087061 1.772857 1.765659 0.000000 15 C 2.508663 2.789035 2.681288 3.470620 0.000000 16 H 3.467745 3.766255 3.710988 4.330265 1.086923 17 H 2.773067 3.191264 2.496824 3.741067 1.088824 18 H 2.715665 2.552194 2.944081 3.753492 1.087212 19 O 3.826309 4.245566 4.539087 4.176615 2.841989 20 H 4.622270 4.998667 5.409123 4.835850 3.798441 21 H 3.836240 4.475079 4.384983 4.137791 2.877839 22 O 2.444607 3.394662 2.722762 2.686590 2.429068 23 H 2.634771 3.644019 2.507799 2.947942 2.604894 16 17 18 19 20 16 H 0.000000 17 H 1.764564 0.000000 18 H 1.764720 1.756018 0.000000 19 O 2.405977 3.712825 3.450545 0.000000 20 H 3.303048 4.683233 4.331401 0.972486 0.000000 21 H 2.457300 3.512137 3.728276 0.983818 1.597499 22 O 2.733797 2.636890 3.380567 2.547206 3.331913 23 H 3.017207 2.396971 3.583333 3.400958 4.221475 21 22 23 21 H 0.000000 22 O 1.966495 0.000000 23 H 2.746844 0.962604 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3280072 1.7364404 1.7109614 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 457.1815742642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 457.1454936439 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32767. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.67D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001220 -0.000916 0.000530 Rot= 1.000000 0.000123 -0.000161 0.000018 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1430 841. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1447. Iteration 1 A^-1*A deviation from orthogonality is 1.25D-15 for 533 499. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -388.132392432 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18705932D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27551 -19.16610 -10.30673 -10.27525 -10.19643 Alpha occ. eigenvalues -- -10.19592 -10.18514 -10.18212 -1.16392 -1.06481 Alpha occ. eigenvalues -- -0.86544 -0.79080 -0.73879 -0.71920 -0.69203 Alpha occ. eigenvalues -- -0.64849 -0.61041 -0.54966 -0.52379 -0.51158 Alpha occ. eigenvalues -- -0.49254 -0.46853 -0.44355 -0.43537 -0.42903 Alpha occ. eigenvalues -- -0.42513 -0.41679 -0.40801 -0.39964 -0.38302 Alpha occ. eigenvalues -- -0.38105 -0.36263 -0.32079 Alpha virt. eigenvalues -- -0.02762 0.00473 0.02610 0.04691 0.06017 Alpha virt. eigenvalues -- 0.06539 0.06978 0.07530 0.08606 0.09859 Alpha virt. eigenvalues -- 0.10073 0.11251 0.12006 0.12252 0.13541 Alpha virt. eigenvalues -- 0.13615 0.14520 0.14792 0.15452 0.17505 Alpha virt. eigenvalues -- 0.17692 0.19805 0.21270 0.21726 0.23932 Alpha virt. eigenvalues -- 0.24503 0.25396 0.26062 0.27234 0.28736 Alpha virt. eigenvalues -- 0.29270 0.30932 0.32602 0.34699 0.35976 Alpha virt. eigenvalues -- 0.36367 0.37281 0.38177 0.38639 0.38952 Alpha virt. eigenvalues -- 0.39486 0.40269 0.40876 0.41618 0.42235 Alpha virt. eigenvalues -- 0.42813 0.43524 0.44066 0.44480 0.45411 Alpha virt. eigenvalues -- 0.45597 0.46225 0.47276 0.48678 0.49295 Alpha virt. eigenvalues -- 0.50734 0.50922 0.52923 0.53962 0.54691 Alpha virt. eigenvalues -- 0.55759 0.56967 0.59940 0.63470 0.64967 Alpha virt. eigenvalues -- 0.66883 0.67379 0.69173 0.70278 0.71610 Alpha virt. eigenvalues -- 0.73971 0.75873 0.77354 0.79410 0.81451 Alpha virt. eigenvalues -- 0.81883 0.83075 0.84446 0.87583 0.88039 Alpha virt. eigenvalues -- 0.89753 0.90907 0.91775 0.91985 0.92880 Alpha virt. eigenvalues -- 0.94287 0.95929 0.96800 0.97547 0.98703 Alpha virt. eigenvalues -- 0.98985 1.00781 1.01435 1.02347 1.03697 Alpha virt. eigenvalues -- 1.04882 1.06109 1.07673 1.08651 1.10458 Alpha virt. eigenvalues -- 1.10742 1.13224 1.14448 1.14854 1.17351 Alpha virt. eigenvalues -- 1.18544 1.19284 1.20428 1.22360 1.22992 Alpha virt. eigenvalues -- 1.24625 1.26039 1.27651 1.28294 1.28895 Alpha virt. eigenvalues -- 1.30109 1.31030 1.33034 1.34800 1.35349 Alpha virt. eigenvalues -- 1.37033 1.38704 1.39415 1.40245 1.42001 Alpha virt. eigenvalues -- 1.43233 1.44933 1.46140 1.47654 1.48533 Alpha virt. eigenvalues -- 1.48898 1.50182 1.50800 1.51233 1.52129 Alpha virt. eigenvalues -- 1.53141 1.54229 1.55297 1.56627 1.57778 Alpha virt. eigenvalues -- 1.59198 1.61207 1.62362 1.63157 1.65605 Alpha virt. eigenvalues -- 1.66593 1.68264 1.72018 1.74931 1.77709 Alpha virt. eigenvalues -- 1.82681 1.84342 1.86071 1.87037 1.89200 Alpha virt. eigenvalues -- 1.91509 1.92468 1.95400 1.97952 1.99423 Alpha virt. eigenvalues -- 2.03987 2.04565 2.05755 2.06654 2.09043 Alpha virt. eigenvalues -- 2.14840 2.16652 2.19957 2.21383 2.23771 Alpha virt. eigenvalues -- 2.25428 2.27231 2.29818 2.40434 2.42061 Alpha virt. eigenvalues -- 2.44843 2.45947 2.47740 2.48261 2.50711 Alpha virt. eigenvalues -- 2.52364 2.54606 2.55476 2.56439 2.57334 Alpha virt. eigenvalues -- 2.61178 2.62908 2.65554 2.67030 2.68289 Alpha virt. eigenvalues -- 2.71000 2.73199 2.74477 2.75815 2.77330 Alpha virt. eigenvalues -- 2.77771 2.78957 2.80109 2.80564 2.83296 Alpha virt. eigenvalues -- 2.83622 2.85802 2.86706 2.88597 2.89659 Alpha virt. eigenvalues -- 2.90521 2.92259 2.92612 2.93424 2.94344 Alpha virt. eigenvalues -- 2.96669 2.98918 3.00145 3.00816 3.02176 Alpha virt. eigenvalues -- 3.03792 3.04560 3.06087 3.06509 3.08536 Alpha virt. eigenvalues -- 3.09112 3.10500 3.12448 3.13484 3.15819 Alpha virt. eigenvalues -- 3.16762 3.19022 3.19173 3.20468 3.22372 Alpha virt. eigenvalues -- 3.24118 3.25098 3.26855 3.28053 3.28661 Alpha virt. eigenvalues -- 3.29633 3.31624 3.32122 3.32851 3.33438 Alpha virt. eigenvalues -- 3.35254 3.35417 3.37085 3.38231 3.38510 Alpha virt. eigenvalues -- 3.41240 3.41747 3.42124 3.42807 3.44314 Alpha virt. eigenvalues -- 3.45695 3.47686 3.48653 3.49734 3.51116 Alpha virt. eigenvalues -- 3.51866 3.53958 3.54388 3.56097 3.57235 Alpha virt. eigenvalues -- 3.59138 3.60140 3.62398 3.63316 3.66033 Alpha virt. eigenvalues -- 3.67834 3.68603 3.69200 3.70538 3.71938 Alpha virt. eigenvalues -- 3.73006 3.74327 3.78212 3.79661 3.79873 Alpha virt. eigenvalues -- 3.83356 3.83786 3.86204 3.86863 3.88148 Alpha virt. eigenvalues -- 3.90884 3.92637 3.93380 3.93579 3.95632 Alpha virt. eigenvalues -- 3.96047 3.97373 3.99159 3.99922 4.00932 Alpha virt. eigenvalues -- 4.01761 4.03909 4.04337 4.04785 4.06333 Alpha virt. eigenvalues -- 4.07564 4.07931 4.08959 4.10869 4.11869 Alpha virt. eigenvalues -- 4.12460 4.14448 4.14575 4.15245 4.16189 Alpha virt. eigenvalues -- 4.19289 4.19738 4.20647 4.21412 4.21918 Alpha virt. eigenvalues -- 4.22532 4.25123 4.25649 4.26956 4.29085 Alpha virt. eigenvalues -- 4.29885 4.32080 4.33545 4.34400 4.34923 Alpha virt. eigenvalues -- 4.36424 4.40925 4.41187 4.43501 4.46436 Alpha virt. eigenvalues -- 4.47911 4.49772 4.50528 4.53794 4.56032 Alpha virt. eigenvalues -- 4.57521 4.60102 4.61040 4.62510 4.63553 Alpha virt. eigenvalues -- 4.65831 4.66162 4.67893 4.68678 4.69181 Alpha virt. eigenvalues -- 4.72611 4.73213 4.75698 4.77353 4.77414 Alpha virt. eigenvalues -- 4.78934 4.79936 4.81096 4.85496 4.85925 Alpha virt. eigenvalues -- 4.96111 4.96837 4.98692 5.00728 5.04871 Alpha virt. eigenvalues -- 5.07539 5.09737 5.11017 5.12141 5.13351 Alpha virt. eigenvalues -- 5.14439 5.17077 5.19673 5.22337 5.23431 Alpha virt. eigenvalues -- 5.24653 5.26152 5.27867 5.28915 5.30569 Alpha virt. eigenvalues -- 5.33813 5.35252 5.36440 5.37557 5.39594 Alpha virt. eigenvalues -- 5.40210 5.41236 5.42731 5.44551 5.46303 Alpha virt. eigenvalues -- 5.47215 5.49512 5.52026 5.54653 5.57445 Alpha virt. eigenvalues -- 5.58424 5.61715 5.64690 5.64953 5.65183 Alpha virt. eigenvalues -- 5.70353 5.71752 5.73241 5.74518 5.77058 Alpha virt. eigenvalues -- 5.80348 5.89982 6.01260 6.06342 6.39120 Alpha virt. eigenvalues -- 6.46784 6.53479 6.63645 6.66303 6.70269 Alpha virt. eigenvalues -- 6.72320 6.73827 6.78850 6.90840 6.95231 Alpha virt. eigenvalues -- 7.06778 7.17690 7.24887 7.38180 7.46174 Alpha virt. eigenvalues -- 7.48940 7.78062 22.60270 22.73392 23.57514 Alpha virt. eigenvalues -- 23.62503 23.72388 23.77267 44.14701 44.32649 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115866 0.283877 0.265383 -0.035866 -0.019248 -0.052961 2 C 0.283877 4.862895 -0.026846 0.001493 -0.000423 0.008883 3 C 0.265383 -0.026846 4.858422 0.419328 0.392945 0.429632 4 H -0.035866 0.001493 0.419328 0.539527 -0.013497 -0.023043 5 H -0.019248 -0.000423 0.392945 -0.013497 0.528685 -0.015075 6 H -0.052961 0.008883 0.429632 -0.023043 -0.015075 0.549947 7 C 0.335371 -0.036716 -0.044502 -0.008696 0.001230 0.003643 8 H -0.025755 -0.013814 0.007867 0.000303 -0.000394 -0.000217 9 H -0.032941 0.009878 -0.011245 0.000623 0.000369 0.000090 10 H -0.037346 -0.008855 -0.002524 -0.001392 0.000263 -0.000017 11 C -0.049151 0.332954 -0.000205 -0.000045 0.000351 -0.003361 12 H -0.001297 -0.038374 -0.001299 -0.000151 0.000084 -0.000118 13 H 0.010062 -0.028378 -0.000262 0.000028 0.000001 -0.000051 14 H -0.009172 -0.034539 -0.000167 -0.000008 -0.000055 0.000301 15 C -0.037968 0.335669 -0.010684 0.000353 0.000426 -0.007731 16 H -0.014029 -0.022844 -0.000333 -0.000056 0.000089 0.000463 17 H 0.010424 -0.032406 0.000239 0.000008 0.000011 0.000071 18 H -0.006544 -0.035127 -0.004122 0.000267 0.000016 -0.000329 19 O 0.121340 0.001186 -0.005178 0.002078 -0.001613 0.001501 20 H -0.009336 -0.001293 0.000902 0.000068 0.000411 -0.000168 21 H -0.021155 -0.019430 0.002933 -0.000348 0.000582 -0.000207 22 O -0.055967 0.203977 0.000832 -0.000131 -0.000016 0.000165 23 H 0.004485 -0.021910 -0.000632 0.000023 0.000026 -0.000057 7 8 9 10 11 12 1 C 0.335371 -0.025755 -0.032941 -0.037346 -0.049151 -0.001297 2 C -0.036716 -0.013814 0.009878 -0.008855 0.332954 -0.038374 3 C -0.044502 0.007867 -0.011245 -0.002524 -0.000205 -0.001299 4 H -0.008696 0.000303 0.000623 -0.001392 -0.000045 -0.000151 5 H 0.001230 -0.000394 0.000369 0.000263 0.000351 0.000084 6 H 0.003643 -0.000217 0.000090 -0.000017 -0.003361 -0.000118 7 C 4.852981 0.409473 0.417379 0.401403 -0.002452 0.000605 8 H 0.409473 0.517150 -0.017554 -0.015178 0.000343 0.000132 9 H 0.417379 -0.017554 0.531184 -0.017849 -0.000192 -0.000036 10 H 0.401403 -0.015178 -0.017849 0.562509 0.001174 -0.000087 11 C -0.002452 0.000343 -0.000192 0.001174 4.883989 0.409452 12 H 0.000605 0.000132 -0.000036 -0.000087 0.409452 0.566500 13 H 0.000229 -0.000223 0.000021 0.000033 0.400592 -0.018526 14 H -0.000374 0.000969 0.000169 -0.002498 0.415706 -0.014954 15 C 0.002191 0.000594 -0.000390 0.000042 -0.045678 -0.007941 16 H 0.000226 -0.000013 -0.000031 -0.000041 0.008104 -0.000130 17 H -0.000365 -0.000044 0.000019 -0.000011 -0.011910 0.000593 18 H -0.000104 -0.000114 -0.000013 -0.000036 -0.006770 -0.000488 19 O -0.032900 -0.000902 -0.005333 0.004325 0.003104 -0.000010 20 H 0.001550 -0.000571 0.002675 0.000065 -0.000288 -0.000000 21 H 0.003003 0.000713 -0.000730 0.000201 0.000714 -0.000244 22 O -0.020654 0.017094 0.000348 0.000556 -0.031185 0.005075 23 H 0.001717 -0.001116 0.000037 -0.000122 -0.002346 0.000072 13 14 15 16 17 18 1 C 0.010062 -0.009172 -0.037968 -0.014029 0.010424 -0.006544 2 C -0.028378 -0.034539 0.335669 -0.022844 -0.032406 -0.035127 3 C -0.000262 -0.000167 -0.010684 -0.000333 0.000239 -0.004122 4 H 0.000028 -0.000008 0.000353 -0.000056 0.000008 0.000267 5 H 0.000001 -0.000055 0.000426 0.000089 0.000011 0.000016 6 H -0.000051 0.000301 -0.007731 0.000463 0.000071 -0.000329 7 C 0.000229 -0.000374 0.002191 0.000226 -0.000365 -0.000104 8 H -0.000223 0.000969 0.000594 -0.000013 -0.000044 -0.000114 9 H 0.000021 0.000169 -0.000390 -0.000031 0.000019 -0.000013 10 H 0.000033 -0.002498 0.000042 -0.000041 -0.000011 -0.000036 11 C 0.400592 0.415706 -0.045678 0.008104 -0.011910 -0.006770 12 H -0.018526 -0.014954 -0.007941 -0.000130 0.000593 -0.000488 13 H 0.561347 -0.021945 -0.011315 0.000046 0.003210 0.000296 14 H -0.021945 0.545176 0.008188 -0.000347 -0.000101 -0.000332 15 C -0.011315 0.008188 4.870051 0.405575 0.408220 0.411817 16 H 0.000046 -0.000347 0.405575 0.545213 -0.017993 -0.017156 17 H 0.003210 -0.000101 0.408220 -0.017993 0.555085 -0.018758 18 H 0.000296 -0.000332 0.411817 -0.017156 -0.018758 0.579160 19 O -0.000132 -0.000091 -0.017052 0.009094 0.000350 0.000480 20 H 0.000018 -0.000006 0.000899 -0.000122 0.000016 -0.000057 21 H -0.000056 -0.000030 0.004817 -0.000548 -0.000313 0.000280 22 O -0.002447 0.002632 -0.029900 0.000639 -0.002366 0.006072 23 H 0.003193 -0.000730 -0.005920 -0.000383 0.003898 0.000280 19 20 21 22 23 1 C 0.121340 -0.009336 -0.021155 -0.055967 0.004485 2 C 0.001186 -0.001293 -0.019430 0.203977 -0.021910 3 C -0.005178 0.000902 0.002933 0.000832 -0.000632 4 H 0.002078 0.000068 -0.000348 -0.000131 0.000023 5 H -0.001613 0.000411 0.000582 -0.000016 0.000026 6 H 0.001501 -0.000168 -0.000207 0.000165 -0.000057 7 C -0.032900 0.001550 0.003003 -0.020654 0.001717 8 H -0.000902 -0.000571 0.000713 0.017094 -0.001116 9 H -0.005333 0.002675 -0.000730 0.000348 0.000037 10 H 0.004325 0.000065 0.000201 0.000556 -0.000122 11 C 0.003104 -0.000288 0.000714 -0.031185 -0.002346 12 H -0.000010 -0.000000 -0.000244 0.005075 0.000072 13 H -0.000132 0.000018 -0.000056 -0.002447 0.003193 14 H -0.000091 -0.000006 -0.000030 0.002632 -0.000730 15 C -0.017052 0.000899 0.004817 -0.029900 -0.005920 16 H 0.009094 -0.000122 -0.000548 0.000639 -0.000383 17 H 0.000350 0.000016 -0.000313 -0.002366 0.003898 18 H 0.000480 -0.000057 0.000280 0.006072 0.000280 19 O 7.363104 0.336282 0.320550 -0.031246 0.000903 20 H 0.336282 0.419866 -0.015241 -0.000093 0.000088 21 H 0.320550 -0.015241 0.409291 0.053774 -0.002534 22 O -0.031246 -0.000093 0.053774 7.963578 0.329653 23 H 0.000903 0.000088 -0.002534 0.329653 0.478007 Mulliken charges: 1 1 C 0.261931 2 C 0.280144 3 C -0.270485 4 H 0.119137 5 H 0.124833 6 H 0.108638 7 C -0.284240 8 H 0.121258 9 H 0.123522 10 H 0.115384 11 C -0.302900 12 H 0.101142 13 H 0.104261 14 H 0.112208 15 C -0.274263 16 H 0.104576 17 H 0.102124 18 H 0.091280 19 O -0.069839 20 H 0.264334 21 H 0.263979 22 O -0.410392 23 H 0.213369 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.261931 2 C 0.280144 3 C 0.082123 7 C 0.075924 11 C 0.014710 15 C 0.023717 19 O 0.458473 22 O -0.197023 Electronic spatial extent (au): = 983.8690 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1748 Y= 0.1821 Z= -0.7564 Tot= 4.2467 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.7765 YY= -39.2546 ZZ= -46.6943 XY= -4.1839 XZ= 2.0263 YZ= 2.0110 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.4653 YY= -0.0128 ZZ= -7.4525 XY= -4.1839 XZ= 2.0263 YZ= 2.0110 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -31.9331 YYY= 2.0438 ZZZ= 12.5807 XYY= 3.9354 XXY= 5.6667 XXZ= -4.9402 XZZ= 2.3982 YZZ= 3.4380 YYZ= -4.7365 XYZ= 1.1191 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.3455 YYYY= -423.4871 ZZZZ= -344.9535 XXXY= 35.7668 XXXZ= 18.2422 YYYX= 35.8975 YYYZ= 24.5861 ZZZX= 0.9553 ZZZY= 11.9453 XXYY= -132.8672 XXZZ= -120.0614 YYZZ= -122.3709 XXYZ= 6.8279 YYXZ= -5.0767 ZZXY= 13.2535 N-N= 4.571454936439D+02 E-N=-1.806830404354D+03 KE= 3.860368286063D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 112.203 -0.299 109.634 0.946 2.267 106.899 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32767. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000122530 -0.000052564 0.000209883 2 6 -0.000225920 -0.000129580 0.000166503 3 6 -0.000727084 -0.000123119 0.000097975 4 1 -0.000730457 -0.000274717 -0.000328700 5 1 -0.000567530 0.000159022 0.000644579 6 1 -0.000591448 -0.000122478 -0.000248618 7 6 0.000052224 -0.000114175 0.000047224 8 1 -0.000096751 0.000123445 -0.000151343 9 1 0.000307081 0.000318239 -0.000483439 10 1 0.000332507 -0.000758778 0.000413704 11 6 -0.000571063 0.000195734 -0.000286016 12 1 -0.000941136 0.000510340 -0.000352476 13 1 -0.000154770 0.000511351 -0.000203367 14 1 -0.001057657 0.000219692 -0.000327214 15 6 0.000160444 -0.000321643 0.000080544 16 1 0.000294284 -0.000821978 0.000228960 17 1 0.000441286 -0.000133661 -0.000046315 18 1 0.000127737 -0.000234128 0.000051228 19 8 0.000993355 0.000328140 -0.000022539 20 1 0.002371125 0.001209921 0.000175200 21 1 0.002719173 0.000582697 -0.000323749 22 8 -0.000745194 -0.000354496 0.000304495 23 1 -0.001267675 -0.000717261 0.000353483 ------------------------------------------------------------------- Cartesian Forces: Max 0.002719173 RMS 0.000632410 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt127 Step number 1 out of a maximum of 40 Point Number: 57 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09987 NET REACTION COORDINATE UP TO THIS POINT = 5.69261 # OF POINTS ALONG THE PATH = 127 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492025 0.554638 -0.026663 2 6 0 0.426866 -0.682524 -0.154870 3 6 0 -0.408096 1.283778 1.303123 4 1 0 -0.195839 2.336694 1.139084 5 1 0 -1.346245 1.208805 1.847643 6 1 0 0.371156 0.871640 1.936154 7 6 0 -0.500804 1.480606 -1.221300 8 1 0 -0.593276 0.940958 -2.159085 9 1 0 -1.312793 2.202065 -1.127947 10 1 0 0.428623 2.047044 -1.230331 11 6 0 1.890526 -0.275911 -0.305749 12 1 0 2.246330 0.258857 0.573858 13 1 0 2.489958 -1.181738 -0.399779 14 1 0 2.055892 0.338761 -1.186868 15 6 0 0.263337 -1.649330 1.021020 16 1 0 -0.780261 -1.889905 1.207739 17 1 0 0.791463 -2.573227 0.789997 18 1 0 0.693221 -1.244370 1.933765 19 8 0 -1.908880 -0.172276 -0.053116 20 1 0 -2.653648 0.424498 -0.236919 21 1 0 -1.842513 -0.858681 -0.757064 22 8 0 -0.060404 -1.307097 -1.360873 23 1 0 0.437412 -2.113285 -1.531818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546405 0.000000 3 C 1.518888 2.586359 0.000000 4 H 2.149981 3.343316 1.086551 0.000000 5 H 2.161169 3.275837 1.087311 1.760007 0.000000 6 H 2.167539 2.605938 1.085274 1.761587 1.752422 7 C 1.511506 2.583984 2.533781 2.529289 3.194848 8 H 2.169497 2.773673 3.484064 3.603326 4.085654 9 H 2.144878 3.506301 2.751695 2.530838 3.137167 10 H 2.126896 2.933797 2.775079 2.467383 3.650579 11 C 2.538552 1.526564 3.210103 3.642275 4.161509 12 H 2.818990 2.174326 2.937392 3.255930 3.928298 13 H 3.470798 2.136714 4.168617 4.686253 5.047975 14 H 2.807946 2.182148 3.628272 3.804220 4.641096 15 C 2.554542 1.531069 3.022173 4.014121 3.382749 16 H 2.753656 2.184405 3.196853 4.267365 3.214315 17 H 3.478191 2.144868 4.071699 5.020354 4.471261 18 H 2.912819 2.179222 2.828806 3.774383 3.191380 19 O 1.592665 2.392993 2.492355 3.263554 2.415953 20 H 2.175720 3.274415 2.855275 3.404512 2.582603 21 H 2.086810 2.354517 3.300312 4.064153 3.362332 22 O 2.330766 1.442902 3.732345 4.421011 4.275245 23 H 3.201118 1.985743 4.504644 5.228484 5.063445 6 7 8 9 10 6 H 0.000000 7 C 3.331767 0.000000 8 H 4.207840 1.085915 0.000000 9 H 3.740913 1.090204 1.780826 0.000000 10 H 3.378092 1.088471 1.769262 1.751298 0.000000 11 C 2.941341 3.105164 3.329399 4.132508 2.896227 12 H 2.397422 3.501715 3.999701 4.397676 3.123583 13 H 3.763278 4.087497 4.136101 5.142107 3.919688 14 H 3.588253 2.800302 2.885471 3.850119 2.359688 15 C 2.684098 3.925354 4.190041 4.683533 4.331175 16 H 3.079364 4.163973 4.402755 4.741649 4.785933 17 H 3.654784 4.706254 4.792085 5.559659 5.055718 18 H 2.140381 4.336545 4.814784 5.027532 4.573283 19 O 3.200863 2.465634 2.721251 2.673589 3.431492 20 H 3.751216 2.592124 2.864713 2.398242 3.622143 21 H 3.892013 2.736414 2.600953 3.128310 3.718236 22 O 3.975365 2.825724 2.444349 3.733222 3.392116 23 H 4.576134 3.727295 3.283928 4.674246 4.171248 11 12 13 14 15 11 C 0.000000 12 H 1.089166 0.000000 13 H 1.090267 1.755744 0.000000 14 H 1.086986 1.772797 1.766306 0.000000 15 C 2.508852 2.788080 2.682378 3.469946 0.000000 16 H 3.468245 3.765533 3.712135 4.329533 1.087123 17 H 2.772410 3.191246 2.497337 3.739846 1.088979 18 H 2.717880 2.553661 2.945778 3.755199 1.087150 19 O 3.809205 4.224304 4.526474 4.155234 2.837954 20 H 4.598350 4.969364 5.391029 4.805156 3.793675 21 H 3.805113 4.442847 4.359166 4.100752 2.867283 22 O 2.445968 3.393585 2.728327 2.686603 2.428034 23 H 2.643999 3.651454 2.522349 2.958209 2.600488 16 17 18 19 20 16 H 0.000000 17 H 1.764016 0.000000 18 H 1.764930 1.756052 0.000000 19 O 2.411179 3.710425 3.444998 0.000000 20 H 3.309543 4.680780 4.324179 0.971906 0.000000 21 H 2.460133 3.502984 3.717427 0.985443 1.604693 22 O 2.730499 2.637234 3.380314 2.532767 3.314605 23 H 3.006293 2.393266 3.581999 3.385138 4.203779 21 22 23 21 H 0.000000 22 O 1.934315 0.000000 23 H 2.715204 0.962800 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3350217 1.7390729 1.7168261 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 457.7643159642 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 457.7281768829 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32785. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.65D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.001064 -0.000977 0.001243 Rot= 1.000000 0.000126 -0.000282 0.000084 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6333627. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 1415 773. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 607. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1410 806. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -388.132814052 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18727264D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27720 -19.16716 -10.30557 -10.27520 -10.19603 Alpha occ. eigenvalues -- -10.19581 -10.18482 -10.18236 -1.16738 -1.06531 Alpha occ. eigenvalues -- -0.86514 -0.79096 -0.73892 -0.71975 -0.69405 Alpha occ. eigenvalues -- -0.64997 -0.61155 -0.54962 -0.52514 -0.51185 Alpha occ. eigenvalues -- -0.49339 -0.46867 -0.44409 -0.43467 -0.42886 Alpha occ. eigenvalues -- -0.42537 -0.41698 -0.40817 -0.39952 -0.38320 Alpha occ. eigenvalues -- -0.38102 -0.36267 -0.32172 Alpha virt. eigenvalues -- -0.02418 0.00724 0.02599 0.04711 0.06031 Alpha virt. eigenvalues -- 0.06526 0.07020 0.07531 0.08594 0.09842 Alpha virt. eigenvalues -- 0.10082 0.11233 0.12026 0.12273 0.13543 Alpha virt. eigenvalues -- 0.13609 0.14502 0.14804 0.15461 0.17511 Alpha virt. eigenvalues -- 0.17662 0.19815 0.21269 0.21756 0.23909 Alpha virt. eigenvalues -- 0.24462 0.25410 0.26063 0.27145 0.28703 Alpha virt. eigenvalues -- 0.29272 0.30959 0.32640 0.34721 0.36010 Alpha virt. eigenvalues -- 0.36339 0.37287 0.38139 0.38629 0.38933 Alpha virt. eigenvalues -- 0.39478 0.40300 0.40847 0.41607 0.42200 Alpha virt. eigenvalues -- 0.42834 0.43481 0.44029 0.44461 0.45436 Alpha virt. eigenvalues -- 0.45536 0.46247 0.47319 0.48614 0.49359 Alpha virt. eigenvalues -- 0.50712 0.50892 0.53023 0.54151 0.54721 Alpha virt. eigenvalues -- 0.55815 0.57035 0.60017 0.63531 0.64965 Alpha virt. eigenvalues -- 0.66799 0.67376 0.69106 0.70238 0.71618 Alpha virt. eigenvalues -- 0.73850 0.75977 0.77451 0.79371 0.81435 Alpha virt. eigenvalues -- 0.82038 0.83124 0.84576 0.87636 0.88021 Alpha virt. eigenvalues -- 0.89726 0.90882 0.91848 0.92072 0.92877 Alpha virt. eigenvalues -- 0.94418 0.96036 0.96619 0.97653 0.98736 Alpha virt. eigenvalues -- 0.99127 1.00948 1.01505 1.02286 1.03724 Alpha virt. eigenvalues -- 1.04836 1.06109 1.07672 1.08695 1.10410 Alpha virt. eigenvalues -- 1.10742 1.13225 1.14383 1.14689 1.17388 Alpha virt. eigenvalues -- 1.18626 1.19312 1.20470 1.22343 1.23092 Alpha virt. eigenvalues -- 1.24675 1.26074 1.27739 1.28284 1.29060 Alpha virt. eigenvalues -- 1.30336 1.31136 1.33125 1.34820 1.35234 Alpha virt. eigenvalues -- 1.37009 1.38811 1.39487 1.40176 1.42023 Alpha virt. eigenvalues -- 1.43243 1.44907 1.46154 1.47708 1.48543 Alpha virt. eigenvalues -- 1.48932 1.50144 1.50932 1.51269 1.52190 Alpha virt. eigenvalues -- 1.53181 1.54289 1.55428 1.56637 1.57817 Alpha virt. eigenvalues -- 1.59275 1.61114 1.62559 1.63219 1.65661 Alpha virt. eigenvalues -- 1.66688 1.68454 1.71931 1.75189 1.77676 Alpha virt. eigenvalues -- 1.83037 1.84566 1.85964 1.87166 1.89012 Alpha virt. eigenvalues -- 1.91541 1.92480 1.95379 1.98137 1.99631 Alpha virt. eigenvalues -- 2.04029 2.04509 2.05800 2.06786 2.09175 Alpha virt. eigenvalues -- 2.14983 2.16591 2.19951 2.21575 2.24050 Alpha virt. eigenvalues -- 2.25759 2.27617 2.29922 2.40669 2.42142 Alpha virt. eigenvalues -- 2.44890 2.45992 2.47844 2.48089 2.50739 Alpha virt. eigenvalues -- 2.52516 2.54630 2.55613 2.56520 2.57639 Alpha virt. eigenvalues -- 2.61303 2.63154 2.65562 2.66994 2.68312 Alpha virt. eigenvalues -- 2.71008 2.73300 2.74623 2.75980 2.77269 Alpha virt. eigenvalues -- 2.77744 2.78932 2.80250 2.80845 2.83409 Alpha virt. eigenvalues -- 2.83594 2.85777 2.86745 2.88583 2.89584 Alpha virt. eigenvalues -- 2.90638 2.92348 2.92481 2.93533 2.94324 Alpha virt. eigenvalues -- 2.96633 2.99176 3.00103 3.00912 3.02091 Alpha virt. eigenvalues -- 3.03919 3.04513 3.06252 3.06632 3.08566 Alpha virt. eigenvalues -- 3.09165 3.10668 3.12459 3.13614 3.15512 Alpha virt. eigenvalues -- 3.17116 3.19220 3.19320 3.20492 3.22325 Alpha virt. eigenvalues -- 3.24286 3.25292 3.26984 3.27956 3.29114 Alpha virt. eigenvalues -- 3.29644 3.31804 3.32274 3.32898 3.33529 Alpha virt. eigenvalues -- 3.35279 3.35550 3.37130 3.38241 3.38695 Alpha virt. eigenvalues -- 3.41401 3.41884 3.42344 3.43014 3.44404 Alpha virt. eigenvalues -- 3.45757 3.47772 3.48641 3.49857 3.51293 Alpha virt. eigenvalues -- 3.51772 3.54049 3.54483 3.56101 3.57438 Alpha virt. eigenvalues -- 3.59174 3.60282 3.62565 3.63670 3.66152 Alpha virt. eigenvalues -- 3.67963 3.68842 3.69351 3.70550 3.72096 Alpha virt. eigenvalues -- 3.73290 3.74437 3.78355 3.79758 3.80057 Alpha virt. eigenvalues -- 3.83438 3.83967 3.86207 3.87045 3.88374 Alpha virt. eigenvalues -- 3.90872 3.92706 3.93497 3.93812 3.95586 Alpha virt. eigenvalues -- 3.96161 3.97646 3.99301 4.00000 4.01056 Alpha virt. eigenvalues -- 4.01709 4.04052 4.04478 4.05199 4.06496 Alpha virt. eigenvalues -- 4.07613 4.08137 4.09292 4.10929 4.11911 Alpha virt. eigenvalues -- 4.12935 4.14518 4.14724 4.15401 4.16324 Alpha virt. eigenvalues -- 4.19580 4.19814 4.20973 4.21432 4.22236 Alpha virt. eigenvalues -- 4.22698 4.25266 4.25985 4.27202 4.29230 Alpha virt. eigenvalues -- 4.29862 4.32597 4.33625 4.34469 4.35242 Alpha virt. eigenvalues -- 4.36648 4.41090 4.41891 4.43655 4.46488 Alpha virt. eigenvalues -- 4.48066 4.50176 4.50739 4.54092 4.56219 Alpha virt. eigenvalues -- 4.57637 4.60574 4.61169 4.62581 4.63589 Alpha virt. eigenvalues -- 4.65863 4.66225 4.67841 4.68711 4.69297 Alpha virt. eigenvalues -- 4.72725 4.73282 4.75929 4.77329 4.77596 Alpha virt. eigenvalues -- 4.79159 4.80153 4.81342 4.85523 4.86077 Alpha virt. eigenvalues -- 4.96069 4.97352 4.98857 5.01412 5.04994 Alpha virt. eigenvalues -- 5.07844 5.09770 5.11207 5.12264 5.13584 Alpha virt. eigenvalues -- 5.14399 5.17175 5.19591 5.22300 5.23782 Alpha virt. eigenvalues -- 5.24817 5.26283 5.27919 5.28977 5.30764 Alpha virt. eigenvalues -- 5.33919 5.35219 5.36494 5.37541 5.39604 Alpha virt. eigenvalues -- 5.40264 5.41265 5.42882 5.44524 5.46472 Alpha virt. eigenvalues -- 5.47205 5.49521 5.52177 5.54554 5.57534 Alpha virt. eigenvalues -- 5.58446 5.61944 5.64805 5.65108 5.65160 Alpha virt. eigenvalues -- 5.70538 5.71456 5.73356 5.74380 5.77161 Alpha virt. eigenvalues -- 5.80127 5.90167 6.01441 6.06394 6.39712 Alpha virt. eigenvalues -- 6.47311 6.54169 6.65076 6.66802 6.70219 Alpha virt. eigenvalues -- 6.72231 6.74474 6.79672 6.90762 6.95357 Alpha virt. eigenvalues -- 7.06724 7.18182 7.24590 7.38299 7.46013 Alpha virt. eigenvalues -- 7.48857 7.79109 22.60341 22.73266 23.57773 Alpha virt. eigenvalues -- 23.62713 23.72373 23.77419 44.15680 44.32873 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.115792 0.282418 0.267223 -0.036375 -0.018984 -0.053429 2 C 0.282418 4.871172 -0.027467 0.001543 -0.000267 0.008519 3 C 0.267223 -0.027467 4.858311 0.419997 0.392440 0.429921 4 H -0.036375 0.001543 0.419997 0.540157 -0.013669 -0.022999 5 H -0.018984 -0.000267 0.392440 -0.013669 0.529696 -0.015211 6 H -0.053429 0.008519 0.429921 -0.022999 -0.015211 0.550928 7 C 0.336746 -0.036327 -0.044534 -0.008960 0.001434 0.003608 8 H -0.024664 -0.014101 0.007931 0.000316 -0.000394 -0.000219 9 H -0.032866 0.009914 -0.011311 0.000615 0.000378 0.000087 10 H -0.037852 -0.008936 -0.002592 -0.001378 0.000248 -0.000014 11 C -0.049712 0.332021 -0.000348 -0.000039 0.000338 -0.003278 12 H -0.001047 -0.039390 -0.001105 -0.000165 0.000085 -0.000125 13 H 0.010061 -0.028370 -0.000274 0.000027 0.000001 -0.000057 14 H -0.009525 -0.034377 -0.000122 -0.000009 -0.000055 0.000299 15 C -0.037500 0.336620 -0.010581 0.000345 0.000430 -0.007617 16 H -0.013909 -0.022493 -0.000259 -0.000055 0.000091 0.000461 17 H 0.010421 -0.032787 0.000228 0.000009 0.000011 0.000066 18 H -0.006588 -0.035170 -0.004166 0.000260 0.000018 -0.000258 19 O 0.123134 0.000726 -0.005795 0.002159 -0.001639 0.001557 20 H -0.010055 -0.001157 0.000996 0.000077 0.000380 -0.000176 21 H -0.022546 -0.020465 0.002827 -0.000363 0.000581 -0.000211 22 O -0.055195 0.200237 0.000747 -0.000133 -0.000014 0.000169 23 H 0.004331 -0.021533 -0.000618 0.000023 0.000026 -0.000059 7 8 9 10 11 12 1 C 0.336746 -0.024664 -0.032866 -0.037852 -0.049712 -0.001047 2 C -0.036327 -0.014101 0.009914 -0.008936 0.332021 -0.039390 3 C -0.044534 0.007931 -0.011311 -0.002592 -0.000348 -0.001105 4 H -0.008960 0.000316 0.000615 -0.001378 -0.000039 -0.000165 5 H 0.001434 -0.000394 0.000378 0.000248 0.000338 0.000085 6 H 0.003608 -0.000219 0.000087 -0.000014 -0.003278 -0.000125 7 C 4.855094 0.408547 0.417207 0.402374 -0.002263 0.000441 8 H 0.408547 0.517118 -0.017577 -0.015182 0.000323 0.000144 9 H 0.417207 -0.017577 0.531418 -0.017917 -0.000188 -0.000038 10 H 0.402374 -0.015182 -0.017917 0.563091 0.001020 -0.000075 11 C -0.002263 0.000323 -0.000188 0.001020 4.882945 0.410402 12 H 0.000441 0.000144 -0.000038 -0.000075 0.410402 0.566636 13 H 0.000254 -0.000224 0.000021 0.000037 0.400798 -0.018447 14 H -0.000417 0.000968 0.000181 -0.002614 0.416020 -0.015130 15 C 0.002172 0.000565 -0.000379 0.000039 -0.046102 -0.008037 16 H 0.000191 -0.000012 -0.000031 -0.000040 0.008136 -0.000131 17 H -0.000361 -0.000043 0.000019 -0.000012 -0.012005 0.000603 18 H -0.000064 -0.000114 -0.000013 -0.000036 -0.006647 -0.000445 19 O -0.034590 -0.000787 -0.005179 0.004339 0.003109 -0.000004 20 H 0.001600 -0.000599 0.002797 0.000084 -0.000304 -0.000001 21 H 0.003221 0.000717 -0.000750 0.000223 0.000748 -0.000263 22 O -0.020838 0.016849 0.000352 0.000582 -0.030352 0.005023 23 H 0.001689 -0.001076 0.000036 -0.000122 -0.002117 0.000055 13 14 15 16 17 18 1 C 0.010061 -0.009525 -0.037500 -0.013909 0.010421 -0.006588 2 C -0.028370 -0.034377 0.336620 -0.022493 -0.032787 -0.035170 3 C -0.000274 -0.000122 -0.010581 -0.000259 0.000228 -0.004166 4 H 0.000027 -0.000009 0.000345 -0.000055 0.000009 0.000260 5 H 0.000001 -0.000055 0.000430 0.000091 0.000011 0.000018 6 H -0.000057 0.000299 -0.007617 0.000461 0.000066 -0.000258 7 C 0.000254 -0.000417 0.002172 0.000191 -0.000361 -0.000064 8 H -0.000224 0.000968 0.000565 -0.000012 -0.000043 -0.000114 9 H 0.000021 0.000181 -0.000379 -0.000031 0.000019 -0.000013 10 H 0.000037 -0.002614 0.000039 -0.000040 -0.000012 -0.000036 11 C 0.400798 0.416020 -0.046102 0.008136 -0.012005 -0.006647 12 H -0.018447 -0.015130 -0.008037 -0.000131 0.000603 -0.000445 13 H 0.560892 -0.021945 -0.011149 0.000043 0.003225 0.000283 14 H -0.021945 0.546022 0.008154 -0.000347 -0.000097 -0.000334 15 C -0.011149 0.008154 4.868056 0.405097 0.408867 0.411700 16 H 0.000043 -0.000347 0.405097 0.544988 -0.018137 -0.017049 17 H 0.003225 -0.000097 0.408867 -0.018137 0.555081 -0.018817 18 H 0.000283 -0.000334 0.411700 -0.017049 -0.018817 0.579057 19 O -0.000137 -0.000086 -0.016652 0.008949 0.000339 0.000468 20 H 0.000019 -0.000007 0.000866 -0.000125 0.000018 -0.000058 21 H -0.000061 -0.000029 0.005030 -0.000523 -0.000332 0.000286 22 O -0.002396 0.002547 -0.029861 0.000700 -0.002454 0.006088 23 H 0.003121 -0.000727 -0.005861 -0.000383 0.003927 0.000278 19 20 21 22 23 1 C 0.123134 -0.010055 -0.022546 -0.055195 0.004331 2 C 0.000726 -0.001157 -0.020465 0.200237 -0.021533 3 C -0.005795 0.000996 0.002827 0.000747 -0.000618 4 H 0.002159 0.000077 -0.000363 -0.000133 0.000023 5 H -0.001639 0.000380 0.000581 -0.000014 0.000026 6 H 0.001557 -0.000176 -0.000211 0.000169 -0.000059 7 C -0.034590 0.001600 0.003221 -0.020838 0.001689 8 H -0.000787 -0.000599 0.000717 0.016849 -0.001076 9 H -0.005179 0.002797 -0.000750 0.000352 0.000036 10 H 0.004339 0.000084 0.000223 0.000582 -0.000122 11 C 0.003109 -0.000304 0.000748 -0.030352 -0.002117 12 H -0.000004 -0.000001 -0.000263 0.005023 0.000055 13 H -0.000137 0.000019 -0.000061 -0.002396 0.003121 14 H -0.000086 -0.000007 -0.000029 0.002547 -0.000727 15 C -0.016652 0.000866 0.005030 -0.029861 -0.005861 16 H 0.008949 -0.000125 -0.000523 0.000700 -0.000383 17 H 0.000339 0.000018 -0.000332 -0.002454 0.003927 18 H 0.000468 -0.000058 0.000286 0.006088 0.000278 19 O 7.359980 0.336433 0.319900 -0.032945 0.000970 20 H 0.336433 0.419799 -0.015144 -0.000062 0.000092 21 H 0.319900 -0.015144 0.407407 0.057717 -0.002739 22 O -0.032945 -0.000062 0.057717 7.964137 0.329428 23 H 0.000970 0.000092 -0.002739 0.329428 0.476912 Mulliken charges: 1 1 C 0.260118 2 C 0.279670 3 C -0.271448 4 H 0.118618 5 H 0.124077 6 H 0.108037 7 C -0.286222 8 H 0.121514 9 H 0.123228 10 H 0.114730 11 C -0.302506 12 H 0.101013 13 H 0.104274 14 H 0.111631 15 C -0.274202 16 H 0.104840 17 H 0.102232 18 H 0.091320 19 O -0.064246 20 H 0.264530 21 H 0.264771 22 O -0.410325 23 H 0.214346 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.260118 2 C 0.279670 3 C 0.079284 7 C 0.073250 11 C 0.014412 15 C 0.024190 19 O 0.465055 22 O -0.195979 Electronic spatial extent (au): = 981.8039 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1578 Y= 0.1507 Z= -0.7760 Tot= 4.2322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.0656 YY= -39.2203 ZZ= -46.6765 XY= -4.2472 XZ= 2.0183 YZ= 2.0060 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2552 YY= 0.1005 ZZ= -7.3557 XY= -4.2472 XZ= 2.0183 YZ= 2.0060 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.9124 YYY= 1.7285 ZZZ= 12.4140 XYY= 3.9398 XXY= 5.9691 XXZ= -4.8005 XZZ= 2.3559 YZZ= 3.3638 YYZ= -4.8448 XYZ= 1.1256 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.2258 YYYY= -423.6125 ZZZZ= -344.9411 XXXY= 35.3486 XXXZ= 17.8611 YYYX= 35.8758 YYYZ= 24.8767 ZZZX= 1.1026 ZZZY= 11.9529 XXYY= -132.7285 XXZZ= -119.6825 YYZZ= -122.4252 XXYZ= 6.5560 YYXZ= -4.9569 ZZXY= 13.2944 N-N= 4.577281768829D+02 E-N=-1.807967954392D+03 KE= 3.860513154097D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.740 -0.466 109.526 0.921 2.263 106.802 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32785. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080211 -0.000087706 0.000238688 2 6 -0.000040478 -0.000100058 0.000180276 3 6 -0.000302480 0.000000784 0.000161398 4 1 -0.000481039 0.000002091 0.000007440 5 1 -0.000333321 -0.000025842 0.000196337 6 1 -0.000304208 0.000088316 0.000164114 7 6 0.000224596 -0.000039121 0.000096940 8 1 0.000104810 -0.000022164 0.000066950 9 1 0.000419692 0.000166045 -0.000131493 10 1 0.000381363 -0.000405962 0.000176968 11 6 -0.000321519 0.000141104 -0.000276522 12 1 -0.000605001 0.000490915 -0.000389518 13 1 0.000005323 0.000437939 -0.000219388 14 1 -0.000847148 0.000130113 -0.000339501 15 6 0.000187096 -0.000239382 0.000090904 16 1 0.000314545 -0.000619514 0.000142332 17 1 0.000456989 -0.000044629 -0.000022950 18 1 0.000153395 -0.000200070 0.000106361 19 8 0.000435614 0.000220443 -0.000148208 20 1 0.001077808 0.000492770 -0.000374999 21 1 0.001509688 0.000361246 -0.000450291 22 8 -0.000552591 -0.000174820 0.000247892 23 1 -0.001402921 -0.000572497 0.000476271 ------------------------------------------------------------------- Cartesian Forces: Max 0.001509688 RMS 0.000411040 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt128 Step number 1 out of a maximum of 40 Point Number: 58 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09945 NET REACTION COORDINATE UP TO THIS POINT = 5.79206 # OF POINTS ALONG THE PATH = 128 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.492872 0.553971 -0.023324 2 6 0 0.425508 -0.683923 -0.152357 3 6 0 -0.412319 1.284046 1.306150 4 1 0 -0.203068 2.337249 1.140812 5 1 0 -1.351043 1.207469 1.849794 6 1 0 0.366971 0.873874 1.940188 7 6 0 -0.495969 1.479997 -1.219181 8 1 0 -0.590312 0.940299 -2.156950 9 1 0 -1.305319 2.204884 -1.128635 10 1 0 0.435891 2.041841 -1.227752 11 6 0 1.885856 -0.273307 -0.310288 12 1 0 2.238610 0.267372 0.566948 13 1 0 2.490935 -1.175117 -0.403539 14 1 0 2.043005 0.340609 -1.193359 15 6 0 0.267106 -1.652565 1.022542 16 1 0 -0.775129 -1.899368 1.209750 17 1 0 0.799632 -2.573716 0.789772 18 1 0 0.695994 -1.247285 1.935625 19 8 0 -1.902895 -0.170499 -0.056020 20 1 0 -2.642245 0.430393 -0.246438 21 1 0 -1.822323 -0.853348 -0.764315 22 8 0 -0.069609 -1.308259 -1.356689 23 1 0 0.413594 -2.124616 -1.522733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546755 0.000000 3 C 1.518881 2.588841 0.000000 4 H 2.149251 3.345874 1.086443 0.000000 5 H 2.161502 3.277515 1.087482 1.759802 0.000000 6 H 2.167267 2.609387 1.085145 1.762218 1.752435 7 C 1.512483 2.582592 2.534302 2.527893 3.197504 8 H 2.170508 2.772793 3.484667 3.602314 4.087064 9 H 2.146461 3.506292 2.752011 2.526434 3.141332 10 H 2.127675 2.930251 2.777475 2.470958 3.655215 11 C 2.534775 1.525176 3.212450 3.644764 4.163673 12 H 2.809191 2.170184 2.933849 3.252000 3.926205 13 H 3.469497 2.137838 4.171259 4.688218 5.051239 14 H 2.800924 2.179368 3.628531 3.805230 4.640236 15 C 2.557382 1.530930 3.027497 4.019162 3.388591 16 H 2.760256 2.184988 3.205472 4.275621 3.223937 17 H 3.480535 2.144504 4.076494 5.024562 4.477322 18 H 2.914688 2.179498 2.834120 3.780069 3.197428 19 O 1.585589 2.386283 2.488579 3.257395 2.415670 20 H 2.164453 3.265220 2.848126 3.392661 2.581712 21 H 2.072934 2.335796 3.292930 4.053567 3.361939 22 O 2.329144 1.444074 3.732051 4.420979 4.272293 23 H 3.200740 1.988384 4.505962 5.232876 5.058723 6 7 8 9 10 6 H 0.000000 7 C 3.330715 0.000000 8 H 4.208009 1.086087 0.000000 9 H 3.739761 1.090278 1.779843 0.000000 10 H 3.377090 1.088166 1.769151 1.751633 0.000000 11 C 2.947487 3.094067 3.318796 4.122465 2.881675 12 H 2.399306 3.484055 3.984376 4.380455 3.101529 13 H 3.768639 4.078786 4.128380 5.134366 3.905298 14 H 3.593408 2.783031 2.867489 3.832882 2.340554 15 C 2.689784 3.926900 4.191334 4.688282 4.329081 16 H 3.086876 4.171060 4.408236 4.753318 4.789688 17 H 3.660127 4.706067 4.792017 5.562924 5.050355 18 H 2.146530 4.337239 4.815525 5.031144 4.570881 19 O 3.198101 2.461000 2.714895 2.673957 3.425978 20 H 3.746116 2.579612 2.849648 2.390494 3.610355 21 H 3.884667 2.722245 2.583497 3.122948 3.700868 22 O 3.977650 2.824015 2.442860 3.731107 3.390476 23 H 4.580932 3.729971 3.286909 4.674885 4.176946 11 12 13 14 15 11 C 0.000000 12 H 1.089180 0.000000 13 H 1.089989 1.756783 0.000000 14 H 1.086923 1.772655 1.766885 0.000000 15 C 2.509808 2.789364 2.684599 3.469405 0.000000 16 H 3.469212 3.767038 3.714082 4.328315 1.087296 17 H 2.771624 3.192506 2.498114 3.737924 1.089168 18 H 2.721862 2.558735 2.949357 3.758509 1.087161 19 O 3.798665 4.210924 4.520593 4.138224 2.840549 20 H 4.582900 4.950850 5.380695 4.780825 3.796491 21 H 3.780632 4.418082 4.340263 4.068215 2.863095 22 O 2.447432 3.392767 2.735435 2.684880 2.427480 23 H 2.657992 3.663203 2.543519 2.973348 2.592820 16 17 18 19 20 16 H 0.000000 17 H 1.763802 0.000000 18 H 1.765307 1.755887 0.000000 19 O 2.421367 3.714091 3.446787 0.000000 20 H 3.321806 4.684541 4.326643 0.971581 0.000000 21 H 2.467327 3.499929 3.713056 0.987145 1.608869 22 O 2.726495 2.638988 3.380709 2.519360 3.297578 23 H 2.988355 2.387132 3.579065 3.366889 4.182721 21 22 23 21 H 0.000000 22 O 1.905218 0.000000 23 H 2.681538 0.963066 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3377665 1.7416807 1.7201079 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.0975622470 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.0613883726 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15756 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.65D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000827 -0.000372 0.001258 Rot= 1.000000 0.000036 -0.000239 0.000178 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 2.64D-15 for 1429 838. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.72D-15 for 380 114. Error on total polarization charges = 0.00946 SCF Done: E(RB3LYP) = -388.133109872 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19314471D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27750 -19.16819 -10.30498 -10.27532 -10.19590 Alpha occ. eigenvalues -- -10.19577 -10.18463 -10.18269 -1.16863 -1.06582 Alpha occ. eigenvalues -- -0.86502 -0.79107 -0.73912 -0.72001 -0.69520 Alpha occ. eigenvalues -- -0.65000 -0.61185 -0.54965 -0.52600 -0.51188 Alpha occ. eigenvalues -- -0.49368 -0.46877 -0.44482 -0.43429 -0.42867 Alpha occ. eigenvalues -- -0.42562 -0.41710 -0.40835 -0.39948 -0.38349 Alpha occ. eigenvalues -- -0.38107 -0.36277 -0.32270 Alpha virt. eigenvalues -- -0.02257 0.00860 0.02595 0.04716 0.06043 Alpha virt. eigenvalues -- 0.06518 0.07081 0.07526 0.08581 0.09827 Alpha virt. eigenvalues -- 0.10101 0.11209 0.12036 0.12288 0.13529 Alpha virt. eigenvalues -- 0.13590 0.14483 0.14792 0.15470 0.17513 Alpha virt. eigenvalues -- 0.17636 0.19830 0.21282 0.21797 0.23872 Alpha virt. eigenvalues -- 0.24431 0.25405 0.26069 0.27100 0.28696 Alpha virt. eigenvalues -- 0.29273 0.30968 0.32653 0.34731 0.36035 Alpha virt. eigenvalues -- 0.36302 0.37287 0.38119 0.38623 0.38927 Alpha virt. eigenvalues -- 0.39475 0.40306 0.40822 0.41607 0.42174 Alpha virt. eigenvalues -- 0.42844 0.43427 0.43987 0.44440 0.45450 Alpha virt. eigenvalues -- 0.45502 0.46271 0.47345 0.48532 0.49430 Alpha virt. eigenvalues -- 0.50647 0.50848 0.53059 0.54366 0.54733 Alpha virt. eigenvalues -- 0.55881 0.57084 0.60053 0.63614 0.65024 Alpha virt. eigenvalues -- 0.66704 0.67315 0.69014 0.70146 0.71608 Alpha virt. eigenvalues -- 0.73677 0.76026 0.77623 0.79317 0.81455 Alpha virt. eigenvalues -- 0.82171 0.83120 0.84654 0.87666 0.88033 Alpha virt. eigenvalues -- 0.89678 0.90860 0.91859 0.92117 0.92900 Alpha virt. eigenvalues -- 0.94436 0.96130 0.96436 0.97707 0.98757 Alpha virt. eigenvalues -- 0.99244 1.01079 1.01562 1.02225 1.03726 Alpha virt. eigenvalues -- 1.04846 1.06101 1.07732 1.08694 1.10381 Alpha virt. eigenvalues -- 1.10709 1.13221 1.14356 1.14591 1.17395 Alpha virt. eigenvalues -- 1.18632 1.19423 1.20450 1.22308 1.23141 Alpha virt. eigenvalues -- 1.24714 1.26079 1.27827 1.28231 1.29176 Alpha virt. eigenvalues -- 1.30626 1.31189 1.33193 1.34744 1.35150 Alpha virt. eigenvalues -- 1.36941 1.38919 1.39521 1.40115 1.42018 Alpha virt. eigenvalues -- 1.43225 1.44857 1.46156 1.47718 1.48538 Alpha virt. eigenvalues -- 1.49043 1.50075 1.51029 1.51322 1.52263 Alpha virt. eigenvalues -- 1.53193 1.54367 1.55553 1.56607 1.57825 Alpha virt. eigenvalues -- 1.59275 1.60952 1.62738 1.63195 1.65718 Alpha virt. eigenvalues -- 1.66721 1.68548 1.71791 1.75356 1.77569 Alpha virt. eigenvalues -- 1.83220 1.84584 1.85913 1.87103 1.88856 Alpha virt. eigenvalues -- 1.91495 1.92515 1.95381 1.98227 1.99819 Alpha virt. eigenvalues -- 2.04074 2.04490 2.05768 2.06850 2.09203 Alpha virt. eigenvalues -- 2.15047 2.16632 2.19932 2.21567 2.24199 Alpha virt. eigenvalues -- 2.26011 2.27866 2.29934 2.40822 2.42133 Alpha virt. eigenvalues -- 2.44987 2.46070 2.47817 2.48032 2.50745 Alpha virt. eigenvalues -- 2.52572 2.54563 2.55522 2.56552 2.57842 Alpha virt. eigenvalues -- 2.61328 2.63255 2.65590 2.66973 2.68312 Alpha virt. eigenvalues -- 2.70972 2.73387 2.74724 2.76086 2.77166 Alpha virt. eigenvalues -- 2.77773 2.78960 2.80254 2.81082 2.83445 Alpha virt. eigenvalues -- 2.83503 2.85709 2.86761 2.88491 2.89458 Alpha virt. eigenvalues -- 2.90792 2.92352 2.92519 2.93502 2.94242 Alpha virt. eigenvalues -- 2.96579 2.99335 3.00028 3.00989 3.02008 Alpha virt. eigenvalues -- 3.03918 3.04465 3.06275 3.06751 3.08493 Alpha virt. eigenvalues -- 3.09189 3.10812 3.12448 3.13587 3.15185 Alpha virt. eigenvalues -- 3.17425 3.19172 3.19587 3.20481 3.22194 Alpha virt. eigenvalues -- 3.24431 3.25421 3.27106 3.27832 3.29424 Alpha virt. eigenvalues -- 3.29734 3.31786 3.32431 3.32991 3.33590 Alpha virt. eigenvalues -- 3.35307 3.35640 3.37200 3.38283 3.38764 Alpha virt. eigenvalues -- 3.41475 3.42066 3.42540 3.43159 3.44449 Alpha virt. eigenvalues -- 3.45835 3.47834 3.48659 3.49983 3.51339 Alpha virt. eigenvalues -- 3.51662 3.54168 3.54497 3.56076 3.57572 Alpha virt. eigenvalues -- 3.59183 3.60327 3.62633 3.63920 3.66217 Alpha virt. eigenvalues -- 3.67973 3.69189 3.69449 3.70580 3.72239 Alpha virt. eigenvalues -- 3.73471 3.74481 3.78309 3.79795 3.80296 Alpha virt. eigenvalues -- 3.83439 3.84075 3.86262 3.87179 3.88509 Alpha virt. eigenvalues -- 3.90858 3.92734 3.93454 3.94074 3.95468 Alpha virt. eigenvalues -- 3.96181 3.97789 3.99295 4.00008 4.01185 Alpha virt. eigenvalues -- 4.01638 4.04111 4.04470 4.05479 4.06563 Alpha virt. eigenvalues -- 4.07596 4.08214 4.09487 4.10917 4.11896 Alpha virt. eigenvalues -- 4.13305 4.14462 4.14850 4.15568 4.16353 Alpha virt. eigenvalues -- 4.19757 4.19955 4.21189 4.21412 4.22408 Alpha virt. eigenvalues -- 4.22918 4.25246 4.26260 4.27336 4.29154 Alpha virt. eigenvalues -- 4.29842 4.32918 4.33624 4.34440 4.35362 Alpha virt. eigenvalues -- 4.36809 4.41217 4.42318 4.43881 4.46586 Alpha virt. eigenvalues -- 4.48099 4.50221 4.51192 4.54190 4.56234 Alpha virt. eigenvalues -- 4.57596 4.60830 4.61246 4.62530 4.63597 Alpha virt. eigenvalues -- 4.65893 4.66286 4.67778 4.68688 4.69402 Alpha virt. eigenvalues -- 4.72798 4.73325 4.75911 4.77200 4.77796 Alpha virt. eigenvalues -- 4.79285 4.80267 4.81504 4.85498 4.86108 Alpha virt. eigenvalues -- 4.95698 4.97682 4.99024 5.01714 5.05163 Alpha virt. eigenvalues -- 5.08068 5.09755 5.11372 5.12211 5.13799 Alpha virt. eigenvalues -- 5.14465 5.17221 5.19601 5.22294 5.23924 Alpha virt. eigenvalues -- 5.24954 5.26387 5.27944 5.28997 5.30877 Alpha virt. eigenvalues -- 5.33935 5.35159 5.36492 5.37487 5.39498 Alpha virt. eigenvalues -- 5.40280 5.41311 5.42990 5.44485 5.46588 Alpha virt. eigenvalues -- 5.47124 5.49544 5.52270 5.54316 5.57568 Alpha virt. eigenvalues -- 5.58604 5.62111 5.64831 5.65063 5.65237 Alpha virt. eigenvalues -- 5.70542 5.71089 5.73412 5.74236 5.77285 Alpha virt. eigenvalues -- 5.79785 5.90377 6.01627 6.06322 6.39798 Alpha virt. eigenvalues -- 6.47687 6.54644 6.65591 6.67164 6.70061 Alpha virt. eigenvalues -- 6.72007 6.75263 6.80416 6.90650 6.95208 Alpha virt. eigenvalues -- 7.06723 7.18447 7.24812 7.38345 7.45713 Alpha virt. eigenvalues -- 7.48861 7.79656 22.60368 22.73094 23.57862 Alpha virt. eigenvalues -- 23.62847 23.72422 23.77540 44.15908 44.33085 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116139 0.281192 0.267816 -0.036618 -0.018805 -0.053595 2 C 0.281192 4.877362 -0.028063 0.001576 -0.000192 0.008310 3 C 0.267816 -0.028063 4.858941 0.420334 0.392019 0.429991 4 H -0.036618 0.001576 0.420334 0.540433 -0.013820 -0.022925 5 H -0.018805 -0.000192 0.392019 -0.013820 0.530211 -0.015254 6 H -0.053595 0.008310 0.429991 -0.022925 -0.015254 0.551117 7 C 0.337245 -0.035665 -0.044562 -0.009086 0.001604 0.003531 8 H -0.023772 -0.014376 0.007989 0.000325 -0.000395 -0.000219 9 H -0.032865 0.009930 -0.011390 0.000622 0.000376 0.000089 10 H -0.038080 -0.009015 -0.002559 -0.001369 0.000234 -0.000013 11 C -0.050323 0.331122 -0.000475 -0.000039 0.000334 -0.003177 12 H -0.000654 -0.040338 -0.000953 -0.000175 0.000086 -0.000116 13 H 0.010003 -0.028344 -0.000285 0.000027 0.000002 -0.000062 14 H -0.009849 -0.034140 -0.000073 -0.000010 -0.000056 0.000292 15 C -0.037155 0.337207 -0.010350 0.000332 0.000442 -0.007487 16 H -0.013737 -0.022297 -0.000208 -0.000055 0.000095 0.000455 17 H 0.010467 -0.033303 0.000210 0.000009 0.000010 0.000061 18 H -0.006757 -0.034840 -0.004153 0.000251 0.000016 -0.000190 19 O 0.124606 0.000751 -0.006286 0.002185 -0.001626 0.001591 20 H -0.010432 -0.001103 0.001108 0.000080 0.000350 -0.000180 21 H -0.023639 -0.021365 0.002717 -0.000372 0.000573 -0.000209 22 O -0.054605 0.197320 0.000673 -0.000133 -0.000011 0.000169 23 H 0.004175 -0.021129 -0.000609 0.000022 0.000026 -0.000059 7 8 9 10 11 12 1 C 0.337245 -0.023772 -0.032865 -0.038080 -0.050323 -0.000654 2 C -0.035665 -0.014376 0.009930 -0.009015 0.331122 -0.040338 3 C -0.044562 0.007989 -0.011390 -0.002559 -0.000475 -0.000953 4 H -0.009086 0.000325 0.000622 -0.001369 -0.000039 -0.000175 5 H 0.001604 -0.000395 0.000376 0.000234 0.000334 0.000086 6 H 0.003531 -0.000219 0.000089 -0.000013 -0.003177 -0.000116 7 C 4.857274 0.407872 0.417198 0.402859 -0.002092 0.000238 8 H 0.407872 0.516939 -0.017591 -0.015138 0.000274 0.000158 9 H 0.417198 -0.017591 0.531527 -0.017956 -0.000179 -0.000041 10 H 0.402859 -0.015138 -0.017956 0.563259 0.000873 -0.000059 11 C -0.002092 0.000274 -0.000179 0.000873 4.882061 0.411215 12 H 0.000238 0.000158 -0.000041 -0.000059 0.411215 0.566450 13 H 0.000285 -0.000225 0.000021 0.000044 0.400986 -0.018325 14 H -0.000509 0.000973 0.000197 -0.002767 0.416177 -0.015270 15 C 0.002139 0.000539 -0.000371 0.000034 -0.046545 -0.008142 16 H 0.000164 -0.000011 -0.000031 -0.000039 0.008166 -0.000136 17 H -0.000361 -0.000042 0.000019 -0.000012 -0.012092 0.000617 18 H -0.000011 -0.000113 -0.000013 -0.000037 -0.006443 -0.000396 19 O -0.035605 -0.000751 -0.005097 0.004355 0.003149 -0.000001 20 H 0.001572 -0.000609 0.002873 0.000097 -0.000318 -0.000002 21 H 0.003474 0.000704 -0.000764 0.000237 0.000779 -0.000277 22 O -0.021334 0.016681 0.000352 0.000611 -0.029367 0.004961 23 H 0.001685 -0.001044 0.000035 -0.000121 -0.001844 0.000036 13 14 15 16 17 18 1 C 0.010003 -0.009849 -0.037155 -0.013737 0.010467 -0.006757 2 C -0.028344 -0.034140 0.337207 -0.022297 -0.033303 -0.034840 3 C -0.000285 -0.000073 -0.010350 -0.000208 0.000210 -0.004153 4 H 0.000027 -0.000010 0.000332 -0.000055 0.000009 0.000251 5 H 0.000002 -0.000056 0.000442 0.000095 0.000010 0.000016 6 H -0.000062 0.000292 -0.007487 0.000455 0.000061 -0.000190 7 C 0.000285 -0.000509 0.002139 0.000164 -0.000361 -0.000011 8 H -0.000225 0.000973 0.000539 -0.000011 -0.000042 -0.000113 9 H 0.000021 0.000197 -0.000371 -0.000031 0.000019 -0.000013 10 H 0.000044 -0.002767 0.000034 -0.000039 -0.000012 -0.000037 11 C 0.400986 0.416177 -0.046545 0.008166 -0.012092 -0.006443 12 H -0.018325 -0.015270 -0.008142 -0.000136 0.000617 -0.000396 13 H 0.560172 -0.021917 -0.010919 0.000041 0.003242 0.000260 14 H -0.021917 0.546843 0.008112 -0.000348 -0.000091 -0.000336 15 C -0.010919 0.008112 4.866622 0.404770 0.409581 0.411265 16 H 0.000041 -0.000348 0.404770 0.544492 -0.018314 -0.016893 17 H 0.003242 -0.000091 0.409581 -0.018314 0.555147 -0.018915 18 H 0.000260 -0.000336 0.411265 -0.016893 -0.018915 0.578808 19 O -0.000139 -0.000084 -0.016306 0.008803 0.000328 0.000447 20 H 0.000020 -0.000008 0.000841 -0.000136 0.000019 -0.000058 21 H -0.000066 -0.000027 0.005228 -0.000471 -0.000354 0.000286 22 O -0.002301 0.002477 -0.029895 0.000783 -0.002602 0.006084 23 H 0.003005 -0.000726 -0.005822 -0.000387 0.003976 0.000281 19 20 21 22 23 1 C 0.124606 -0.010432 -0.023639 -0.054605 0.004175 2 C 0.000751 -0.001103 -0.021365 0.197320 -0.021129 3 C -0.006286 0.001108 0.002717 0.000673 -0.000609 4 H 0.002185 0.000080 -0.000372 -0.000133 0.000022 5 H -0.001626 0.000350 0.000573 -0.000011 0.000026 6 H 0.001591 -0.000180 -0.000209 0.000169 -0.000059 7 C -0.035605 0.001572 0.003474 -0.021334 0.001685 8 H -0.000751 -0.000609 0.000704 0.016681 -0.001044 9 H -0.005097 0.002873 -0.000764 0.000352 0.000035 10 H 0.004355 0.000097 0.000237 0.000611 -0.000121 11 C 0.003149 -0.000318 0.000779 -0.029367 -0.001844 12 H -0.000001 -0.000002 -0.000277 0.004961 0.000036 13 H -0.000139 0.000020 -0.000066 -0.002301 0.003005 14 H -0.000084 -0.000008 -0.000027 0.002477 -0.000726 15 C -0.016306 0.000841 0.005228 -0.029895 -0.005822 16 H 0.008803 -0.000136 -0.000471 0.000783 -0.000387 17 H 0.000328 0.000019 -0.000354 -0.002602 0.003976 18 H 0.000447 -0.000058 0.000286 0.006084 0.000281 19 O 7.361182 0.336311 0.319008 -0.034827 0.001047 20 H 0.336311 0.419901 -0.014929 -0.000004 0.000094 21 H 0.319008 -0.014929 0.405913 0.061389 -0.002939 22 O -0.034827 -0.000004 0.061389 7.964495 0.328976 23 H 0.001047 0.000094 -0.002939 0.328976 0.475962 Mulliken charges: 1 1 C 0.259244 2 C 0.279402 3 C -0.271831 4 H 0.118407 5 H 0.123782 6 H 0.107880 7 C -0.287914 8 H 0.121834 9 H 0.123061 10 H 0.114564 11 C -0.302242 12 H 0.101123 13 H 0.104474 14 H 0.111141 15 C -0.274119 16 H 0.105292 17 H 0.102398 18 H 0.091458 19 O -0.063038 20 H 0.264513 21 H 0.265104 22 O -0.409894 23 H 0.215360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259244 2 C 0.279402 3 C 0.078237 7 C 0.071545 11 C 0.014496 15 C 0.025030 19 O 0.466580 22 O -0.194533 Electronic spatial extent (au): = 980.5553 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1280 Y= 0.1188 Z= -0.7946 Tot= 4.2054 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.3438 YY= -39.1177 ZZ= -46.6449 XY= -4.2642 XZ= 2.0764 YZ= 2.0075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.0250 YY= 0.2511 ZZ= -7.2761 XY= -4.2642 XZ= 2.0764 YZ= 2.0075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -30.1021 YYY= 1.3041 ZZZ= 12.3171 XYY= 3.8980 XXY= 6.2245 XXZ= -4.7901 XZZ= 2.2564 YZZ= 3.3180 YYZ= -4.9627 XYZ= 1.0683 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -302.9260 YYYY= -423.2052 ZZZZ= -344.9367 XXXY= 34.7881 XXXZ= 17.8582 YYYX= 35.8088 YYYZ= 25.2507 ZZZX= 1.2978 ZZZY= 11.8498 XXYY= -132.7990 XXZZ= -119.4135 YYZZ= -122.4256 XXYZ= 6.2363 YYXZ= -4.7305 ZZXY= 13.4184 N-N= 4.580613883726D+02 E-N=-1.808617891393D+03 KE= 3.860582772602D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.536 -0.542 109.512 0.940 2.263 106.749 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15756 LenP2D= 32795. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000216546 -0.000038334 0.000115764 2 6 -0.000016567 -0.000068215 0.000145148 3 6 -0.000198935 -0.000011049 0.000156702 4 1 -0.000336505 0.000060380 0.000158799 5 1 -0.000237057 -0.000107906 0.000090377 6 1 -0.000163770 0.000142957 0.000259503 7 6 0.000295275 0.000013376 0.000152422 8 1 0.000210165 -0.000037976 0.000148422 9 1 0.000438991 0.000131075 0.000033382 10 1 0.000384907 -0.000211290 0.000125362 11 6 -0.000172656 0.000122328 -0.000268190 12 1 -0.000309192 0.000431455 -0.000419726 13 1 0.000040832 0.000353458 -0.000208577 14 1 -0.000604920 0.000025183 -0.000330500 15 6 0.000191087 -0.000161584 0.000064691 16 1 0.000307844 -0.000429634 0.000086186 17 1 0.000422312 0.000025205 0.000006973 18 1 0.000154840 -0.000120374 0.000089957 19 8 0.000237916 0.000106993 -0.000223672 20 1 0.000412479 0.000198770 -0.000597851 21 1 0.000858627 0.000226937 -0.000304357 22 8 -0.000245771 -0.000338558 0.000110960 23 1 -0.001453358 -0.000313198 0.000608224 ------------------------------------------------------------------- Cartesian Forces: Max 0.001453358 RMS 0.000323395 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt129 Step number 1 out of a maximum of 40 Point Number: 59 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09950 NET REACTION COORDINATE UP TO THIS POINT = 5.89157 # OF POINTS ALONG THE PATH = 129 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.493687 0.553893 -0.020223 2 6 0 0.424374 -0.684744 -0.150240 3 6 0 -0.416321 1.283958 1.309618 4 1 0 -0.210272 2.337892 1.144600 5 1 0 -1.355700 1.204544 1.851819 6 1 0 0.363413 0.876406 1.944941 7 6 0 -0.489974 1.480370 -1.216329 8 1 0 -0.585359 0.940308 -2.153892 9 1 0 -1.296578 2.208440 -1.127749 10 1 0 0.444242 2.038057 -1.224249 11 6 0 1.882210 -0.270667 -0.315650 12 1 0 2.233921 0.276354 0.558139 13 1 0 2.492006 -1.169100 -0.407782 14 1 0 2.031760 0.341031 -1.201462 15 6 0 0.271466 -1.654788 1.023890 16 1 0 -0.769417 -1.907433 1.211488 17 1 0 0.808590 -2.573167 0.789959 18 1 0 0.699307 -1.248876 1.937206 19 8 0 -1.900227 -0.168566 -0.060545 20 1 0 -2.636323 0.433326 -0.260016 21 1 0 -1.806984 -0.850489 -0.770213 22 8 0 -0.077785 -1.308986 -1.353000 23 1 0 0.387337 -2.137763 -1.510309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547244 0.000000 3 C 1.519031 2.591088 0.000000 4 H 2.149369 3.348987 1.086491 0.000000 5 H 2.161239 3.278157 1.087530 1.759728 0.000000 6 H 2.168065 2.613559 1.085228 1.762271 1.752625 7 C 1.512958 2.580755 2.534642 2.527363 3.199859 8 H 2.170314 2.770374 3.484619 3.601941 4.087661 9 H 2.146805 3.505384 2.751414 2.521982 3.144699 10 H 2.128880 2.927035 2.780236 2.475830 3.660154 11 C 2.532206 1.524502 3.215835 3.649025 4.166320 12 H 2.802031 2.167942 2.933217 3.250838 3.926897 13 H 3.468901 2.139166 4.174365 4.691608 5.054189 14 H 2.796163 2.177378 3.631492 3.810272 4.641451 15 C 2.560060 1.530669 3.031653 4.023448 3.392479 16 H 2.766092 2.185042 3.212364 4.282510 3.230813 17 H 3.482934 2.144234 4.080179 5.028155 4.481383 18 H 2.916289 2.179740 2.837911 3.784238 3.201502 19 O 1.581748 2.382908 2.487800 3.254328 2.416418 20 H 2.159381 3.260368 2.848814 3.389107 2.587397 21 H 2.063861 2.321809 3.288693 4.047440 3.361825 22 O 2.328001 1.445154 3.731956 4.422134 4.268696 23 H 3.200247 1.990584 4.506221 5.238050 5.051050 6 7 8 9 10 6 H 0.000000 7 C 3.329665 0.000000 8 H 4.207693 1.086181 0.000000 9 H 3.737822 1.090203 1.779596 0.000000 10 H 3.376349 1.088043 1.769002 1.751798 0.000000 11 C 2.955129 3.082955 3.306734 4.112198 2.867667 12 H 2.404595 3.466698 3.967907 4.363439 3.079522 13 H 3.774958 4.070092 4.119305 5.126354 3.891763 14 H 3.601370 2.767211 2.848783 3.817131 2.323926 15 C 2.695132 3.927797 4.191297 4.691785 4.326787 16 H 3.093706 4.177271 4.412401 4.763438 4.792981 17 H 3.664931 4.705594 4.791018 5.565348 5.045114 18 H 2.151676 4.336814 4.814559 5.032946 4.567689 19 O 3.199688 2.458381 2.709351 2.674598 3.423438 20 H 3.749210 2.572479 2.837297 2.387239 3.604829 21 H 3.881347 2.714118 2.571748 3.121761 3.690239 22 O 3.980830 2.822956 2.440979 3.729407 3.389953 23 H 4.585253 3.734566 3.291634 4.676687 4.185994 11 12 13 14 15 11 C 0.000000 12 H 1.089238 0.000000 13 H 1.089735 1.757541 0.000000 14 H 1.086832 1.772357 1.766989 0.000000 15 C 2.510907 2.792394 2.686332 3.469024 0.000000 16 H 3.470198 3.770388 3.715380 4.327183 1.087409 17 H 2.770656 3.194539 2.497975 3.735566 1.089332 18 H 2.726080 2.565773 2.952813 3.762244 1.087180 19 O 3.792404 4.203796 4.518114 4.125761 2.846244 20 H 4.573384 4.940981 5.374883 4.762966 3.803140 21 H 3.762044 4.400364 4.325990 4.042481 2.861059 22 O 2.448628 3.392600 2.741684 2.682480 2.427171 23 H 2.673557 3.676454 2.565835 2.990641 2.582413 16 17 18 19 20 16 H 0.000000 17 H 1.763801 0.000000 18 H 1.765648 1.755524 0.000000 19 O 2.433199 3.720639 3.451906 0.000000 20 H 3.336138 4.691362 4.334054 0.971546 0.000000 21 H 2.474029 3.498998 3.710839 0.988606 1.611299 22 O 2.722699 2.641228 3.381263 2.508444 3.282740 23 H 2.966364 2.378711 3.573907 3.348507 4.161280 21 22 23 21 H 0.000000 22 O 1.881486 0.000000 23 H 2.649502 0.963305 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3385962 1.7436213 1.7217383 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.2775917730 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.2413992805 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32799. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.67D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000848 0.000115 0.000836 Rot= 1.000000 -0.000039 -0.000168 0.000179 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6351075. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1449. Iteration 1 A*A^-1 deviation from orthogonality is 2.81D-15 for 1415 837. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1449. Iteration 1 A^-1*A deviation from orthogonality is 1.57D-15 for 1438 673. Error on total polarization charges = 0.00944 SCF Done: E(RB3LYP) = -388.133351188 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20002490D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32799. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.75D-02 6.15D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 1.00D-02 1.54D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.11D-04 1.32D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.61D-07 7.43D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 8.80D-10 2.56D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 8.60D-13 7.90D-08. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 8.78D-16 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27739 -19.16913 -10.30466 -10.27555 -10.19584 Alpha occ. eigenvalues -- -10.19572 -10.18450 -10.18304 -1.16904 -1.06627 Alpha occ. eigenvalues -- -0.86493 -0.79113 -0.73928 -0.72007 -0.69591 Alpha occ. eigenvalues -- -0.64959 -0.61202 -0.54969 -0.52656 -0.51178 Alpha occ. eigenvalues -- -0.49372 -0.46879 -0.44568 -0.43403 -0.42849 Alpha occ. eigenvalues -- -0.42576 -0.41718 -0.40845 -0.39941 -0.38376 Alpha occ. eigenvalues -- -0.38114 -0.36284 -0.32362 Alpha virt. eigenvalues -- -0.02169 0.00950 0.02591 0.04714 0.06055 Alpha virt. eigenvalues -- 0.06514 0.07140 0.07519 0.08569 0.09811 Alpha virt. eigenvalues -- 0.10125 0.11179 0.12043 0.12295 0.13490 Alpha virt. eigenvalues -- 0.13580 0.14464 0.14773 0.15482 0.17516 Alpha virt. eigenvalues -- 0.17614 0.19844 0.21300 0.21853 0.23829 Alpha virt. eigenvalues -- 0.24412 0.25388 0.26069 0.27076 0.28701 Alpha virt. eigenvalues -- 0.29279 0.30962 0.32651 0.34731 0.36054 Alpha virt. eigenvalues -- 0.36259 0.37279 0.38105 0.38616 0.38927 Alpha virt. eigenvalues -- 0.39478 0.40297 0.40801 0.41607 0.42150 Alpha virt. eigenvalues -- 0.42852 0.43376 0.43949 0.44415 0.45417 Alpha virt. eigenvalues -- 0.45520 0.46287 0.47355 0.48437 0.49494 Alpha virt. eigenvalues -- 0.50555 0.50802 0.53069 0.54564 0.54742 Alpha virt. eigenvalues -- 0.55967 0.57119 0.60059 0.63686 0.65101 Alpha virt. eigenvalues -- 0.66601 0.67243 0.68927 0.70016 0.71580 Alpha virt. eigenvalues -- 0.73503 0.76025 0.77844 0.79250 0.81495 Alpha virt. eigenvalues -- 0.82313 0.83104 0.84702 0.87661 0.88091 Alpha virt. eigenvalues -- 0.89620 0.90830 0.91845 0.92131 0.92950 Alpha virt. eigenvalues -- 0.94386 0.96191 0.96279 0.97722 0.98768 Alpha virt. eigenvalues -- 0.99332 1.01208 1.01611 1.02178 1.03717 Alpha virt. eigenvalues -- 1.04904 1.06124 1.07793 1.08680 1.10360 Alpha virt. eigenvalues -- 1.10635 1.13205 1.14343 1.14554 1.17371 Alpha virt. eigenvalues -- 1.18599 1.19557 1.20409 1.22268 1.23156 Alpha virt. eigenvalues -- 1.24751 1.26056 1.27899 1.28132 1.29248 Alpha virt. eigenvalues -- 1.30943 1.31200 1.33237 1.34662 1.35055 Alpha virt. eigenvalues -- 1.36900 1.39025 1.39531 1.40086 1.41993 Alpha virt. eigenvalues -- 1.43185 1.44786 1.46135 1.47704 1.48536 Alpha virt. eigenvalues -- 1.49162 1.50011 1.51101 1.51370 1.52324 Alpha virt. eigenvalues -- 1.53202 1.54441 1.55693 1.56565 1.57821 Alpha virt. eigenvalues -- 1.59245 1.60819 1.62868 1.63127 1.65777 Alpha virt. eigenvalues -- 1.66716 1.68615 1.71632 1.75493 1.77488 Alpha virt. eigenvalues -- 1.83254 1.84492 1.85896 1.86996 1.88723 Alpha virt. eigenvalues -- 1.91418 1.92575 1.95387 1.98277 1.99932 Alpha virt. eigenvalues -- 2.04077 2.04546 2.05726 2.06884 2.09177 Alpha virt. eigenvalues -- 2.15010 2.16725 2.19878 2.21499 2.24278 Alpha virt. eigenvalues -- 2.26160 2.27993 2.29890 2.40905 2.42094 Alpha virt. eigenvalues -- 2.45111 2.46183 2.47761 2.48036 2.50734 Alpha virt. eigenvalues -- 2.52562 2.54477 2.55279 2.56537 2.57972 Alpha virt. eigenvalues -- 2.61315 2.63297 2.65663 2.66955 2.68293 Alpha virt. eigenvalues -- 2.70926 2.73438 2.74791 2.76150 2.77080 Alpha virt. eigenvalues -- 2.77801 2.79001 2.80226 2.81250 2.83383 Alpha virt. eigenvalues -- 2.83445 2.85594 2.86722 2.88379 2.89341 Alpha virt. eigenvalues -- 2.90892 2.92284 2.92716 2.93420 2.94117 Alpha virt. eigenvalues -- 2.96526 2.99416 2.99941 3.01051 3.01926 Alpha virt. eigenvalues -- 3.03856 3.04419 3.06223 3.06872 3.08402 Alpha virt. eigenvalues -- 3.09199 3.10917 3.12412 3.13437 3.14916 Alpha virt. eigenvalues -- 3.17718 3.19033 3.19773 3.20505 3.22064 Alpha virt. eigenvalues -- 3.24535 3.25456 3.27202 3.27694 3.29615 Alpha virt. eigenvalues -- 3.29867 3.31695 3.32530 3.33117 3.33626 Alpha virt. eigenvalues -- 3.35335 3.35708 3.37288 3.38358 3.38791 Alpha virt. eigenvalues -- 3.41516 3.42301 3.42670 3.43290 3.44476 Alpha virt. eigenvalues -- 3.45892 3.47859 3.48708 3.50093 3.51301 Alpha virt. eigenvalues -- 3.51615 3.54226 3.54552 3.56038 3.57671 Alpha virt. eigenvalues -- 3.59163 3.60331 3.62655 3.64079 3.66232 Alpha virt. eigenvalues -- 3.67890 3.69426 3.69622 3.70666 3.72376 Alpha virt. eigenvalues -- 3.73591 3.74514 3.78119 3.79923 3.80505 Alpha virt. eigenvalues -- 3.83411 3.84115 3.86324 3.87296 3.88592 Alpha virt. eigenvalues -- 3.90846 3.92753 3.93441 3.94262 3.95366 Alpha virt. eigenvalues -- 3.96147 3.97805 3.99235 4.00008 4.01294 Alpha virt. eigenvalues -- 4.01585 4.04083 4.04420 4.05670 4.06584 Alpha virt. eigenvalues -- 4.07541 4.08241 4.09535 4.10916 4.11875 Alpha virt. eigenvalues -- 4.13562 4.14449 4.14940 4.15703 4.16329 Alpha virt. eigenvalues -- 4.19898 4.20094 4.21323 4.21468 4.22465 Alpha virt. eigenvalues -- 4.23169 4.25107 4.26448 4.27478 4.28995 Alpha virt. eigenvalues -- 4.29809 4.33115 4.33609 4.34399 4.35422 Alpha virt. eigenvalues -- 4.36897 4.41313 4.42576 4.44174 4.46691 Alpha virt. eigenvalues -- 4.47993 4.50128 4.51695 4.54170 4.56201 Alpha virt. eigenvalues -- 4.57539 4.60934 4.61275 4.62459 4.63574 Alpha virt. eigenvalues -- 4.65921 4.66331 4.67741 4.68630 4.69491 Alpha virt. eigenvalues -- 4.72813 4.73343 4.75805 4.77059 4.77982 Alpha virt. eigenvalues -- 4.79355 4.80336 4.81636 4.85438 4.86070 Alpha virt. eigenvalues -- 4.95413 4.97844 4.99106 5.01804 5.05297 Alpha virt. eigenvalues -- 5.08182 5.09705 5.11465 5.12133 5.13934 Alpha virt. eigenvalues -- 5.14582 5.17215 5.19627 5.22330 5.23970 Alpha virt. eigenvalues -- 5.25048 5.26435 5.27938 5.29019 5.30891 Alpha virt. eigenvalues -- 5.33908 5.35114 5.36453 5.37441 5.39360 Alpha virt. eigenvalues -- 5.40239 5.41402 5.43049 5.44421 5.46595 Alpha virt. eigenvalues -- 5.47048 5.49573 5.52330 5.54057 5.57590 Alpha virt. eigenvalues -- 5.58777 5.62237 5.64834 5.64997 5.65314 Alpha virt. eigenvalues -- 5.70415 5.70896 5.73458 5.74117 5.77388 Alpha virt. eigenvalues -- 5.79562 5.90553 6.01781 6.06221 6.39644 Alpha virt. eigenvalues -- 6.47925 6.54915 6.65637 6.67413 6.69863 Alpha virt. eigenvalues -- 6.71717 6.76093 6.81054 6.90563 6.95056 Alpha virt. eigenvalues -- 7.06764 7.18618 7.25122 7.38270 7.45446 Alpha virt. eigenvalues -- 7.48887 7.79877 22.60322 22.72866 23.57830 Alpha virt. eigenvalues -- 23.62928 23.72470 23.77624 44.15896 44.33213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.116310 0.279940 0.268013 -0.036683 -0.018754 -0.053609 2 C 0.279940 4.882490 -0.028498 0.001605 -0.000168 0.008215 3 C 0.268013 -0.028498 4.860100 0.420422 0.391747 0.429885 4 H -0.036683 0.001605 0.420422 0.540698 -0.013952 -0.022877 5 H -0.018754 -0.000168 0.391747 -0.013952 0.530398 -0.015252 6 H -0.053609 0.008215 0.429885 -0.022877 -0.015252 0.551096 7 C 0.336957 -0.034880 -0.044629 -0.009165 0.001776 0.003437 8 H -0.023203 -0.014547 0.008040 0.000333 -0.000397 -0.000220 9 H -0.032909 0.009934 -0.011465 0.000644 0.000369 0.000093 10 H -0.038054 -0.009159 -0.002460 -0.001374 0.000220 -0.000014 11 C -0.050894 0.330531 -0.000587 -0.000045 0.000333 -0.003074 12 H -0.000153 -0.041086 -0.000830 -0.000180 0.000085 -0.000102 13 H 0.009926 -0.028354 -0.000293 0.000026 0.000003 -0.000066 14 H -0.010140 -0.033810 -0.000026 -0.000010 -0.000056 0.000282 15 C -0.037046 0.337522 -0.010119 0.000322 0.000461 -0.007403 16 H -0.013619 -0.022114 -0.000182 -0.000054 0.000100 0.000452 17 H 0.010527 -0.033811 0.000192 0.000009 0.000009 0.000058 18 H -0.006948 -0.034429 -0.004136 0.000241 0.000010 -0.000135 19 O 0.126497 0.000753 -0.006789 0.002186 -0.001561 0.001618 20 H -0.010685 -0.001056 0.001230 0.000081 0.000321 -0.000183 21 H -0.024583 -0.022117 0.002640 -0.000377 0.000561 -0.000205 22 O -0.054106 0.195235 0.000611 -0.000132 -0.000008 0.000169 23 H 0.004035 -0.020807 -0.000605 0.000022 0.000027 -0.000058 7 8 9 10 11 12 1 C 0.336957 -0.023203 -0.032909 -0.038054 -0.050894 -0.000153 2 C -0.034880 -0.014547 0.009934 -0.009159 0.330531 -0.041086 3 C -0.044629 0.008040 -0.011465 -0.002460 -0.000587 -0.000830 4 H -0.009165 0.000333 0.000644 -0.001374 -0.000045 -0.000180 5 H 0.001776 -0.000397 0.000369 0.000220 0.000333 0.000085 6 H 0.003437 -0.000220 0.000093 -0.000014 -0.003074 -0.000102 7 C 4.859682 0.407396 0.417248 0.403071 -0.001917 0.000009 8 H 0.407396 0.516820 -0.017597 -0.015076 0.000193 0.000174 9 H 0.417248 -0.017597 0.531587 -0.017983 -0.000170 -0.000043 10 H 0.403071 -0.015076 -0.017983 0.563256 0.000763 -0.000045 11 C -0.001917 0.000193 -0.000170 0.000763 4.881338 0.411769 12 H 0.000009 0.000174 -0.000043 -0.000045 0.411769 0.566074 13 H 0.000316 -0.000226 0.000021 0.000050 0.401182 -0.018206 14 H -0.000600 0.000978 0.000212 -0.002931 0.416182 -0.015371 15 C 0.002114 0.000519 -0.000366 0.000029 -0.046952 -0.008238 16 H 0.000144 -0.000011 -0.000031 -0.000038 0.008204 -0.000143 17 H -0.000363 -0.000040 0.000019 -0.000012 -0.012184 0.000634 18 H 0.000045 -0.000113 -0.000013 -0.000037 -0.006217 -0.000347 19 O -0.036322 -0.000721 -0.005039 0.004360 0.003184 0.000001 20 H 0.001515 -0.000607 0.002925 0.000104 -0.000328 -0.000003 21 H 0.003747 0.000688 -0.000774 0.000243 0.000815 -0.000289 22 O -0.021880 0.016542 0.000343 0.000635 -0.028431 0.004897 23 H 0.001687 -0.001017 0.000035 -0.000120 -0.001570 0.000017 13 14 15 16 17 18 1 C 0.009926 -0.010140 -0.037046 -0.013619 0.010527 -0.006948 2 C -0.028354 -0.033810 0.337522 -0.022114 -0.033811 -0.034429 3 C -0.000293 -0.000026 -0.010119 -0.000182 0.000192 -0.004136 4 H 0.000026 -0.000010 0.000322 -0.000054 0.000009 0.000241 5 H 0.000003 -0.000056 0.000461 0.000100 0.000009 0.000010 6 H -0.000066 0.000282 -0.007403 0.000452 0.000058 -0.000135 7 C 0.000316 -0.000600 0.002114 0.000144 -0.000363 0.000045 8 H -0.000226 0.000978 0.000519 -0.000011 -0.000040 -0.000113 9 H 0.000021 0.000212 -0.000366 -0.000031 0.000019 -0.000013 10 H 0.000050 -0.002931 0.000029 -0.000038 -0.000012 -0.000037 11 C 0.401182 0.416182 -0.046952 0.008204 -0.012184 -0.006217 12 H -0.018206 -0.015371 -0.008238 -0.000143 0.000634 -0.000347 13 H 0.559526 -0.021899 -0.010722 0.000041 0.003261 0.000232 14 H -0.021899 0.547551 0.008067 -0.000349 -0.000084 -0.000337 15 C -0.010722 0.008067 4.865736 0.404505 0.410303 0.410790 16 H 0.000041 -0.000349 0.404505 0.543958 -0.018483 -0.016731 17 H 0.003261 -0.000084 0.410303 -0.018483 0.555201 -0.019040 18 H 0.000232 -0.000337 0.410790 -0.016731 -0.019040 0.578496 19 O -0.000140 -0.000084 -0.015928 0.008668 0.000315 0.000422 20 H 0.000020 -0.000008 0.000814 -0.000148 0.000019 -0.000057 21 H -0.000070 -0.000025 0.005410 -0.000410 -0.000377 0.000282 22 O -0.002193 0.002424 -0.030085 0.000862 -0.002780 0.006074 23 H 0.002879 -0.000727 -0.005821 -0.000390 0.004045 0.000289 19 20 21 22 23 1 C 0.126497 -0.010685 -0.024583 -0.054106 0.004035 2 C 0.000753 -0.001056 -0.022117 0.195235 -0.020807 3 C -0.006789 0.001230 0.002640 0.000611 -0.000605 4 H 0.002186 0.000081 -0.000377 -0.000132 0.000022 5 H -0.001561 0.000321 0.000561 -0.000008 0.000027 6 H 0.001618 -0.000183 -0.000205 0.000169 -0.000058 7 C -0.036322 0.001515 0.003747 -0.021880 0.001687 8 H -0.000721 -0.000607 0.000688 0.016542 -0.001017 9 H -0.005039 0.002925 -0.000774 0.000343 0.000035 10 H 0.004360 0.000104 0.000243 0.000635 -0.000120 11 C 0.003184 -0.000328 0.000815 -0.028431 -0.001570 12 H 0.000001 -0.000003 -0.000289 0.004897 0.000017 13 H -0.000140 0.000020 -0.000070 -0.002193 0.002879 14 H -0.000084 -0.000008 -0.000025 0.002424 -0.000727 15 C -0.015928 0.000814 0.005410 -0.030085 -0.005821 16 H 0.008668 -0.000148 -0.000410 0.000862 -0.000390 17 H 0.000315 0.000019 -0.000377 -0.002780 0.004045 18 H 0.000422 -0.000057 0.000282 0.006074 0.000289 19 O 7.363043 0.336162 0.318167 -0.036599 0.001120 20 H 0.336162 0.419799 -0.014718 0.000057 0.000095 21 H 0.318167 -0.014718 0.404718 0.064614 -0.003120 22 O -0.036599 0.000057 0.064614 7.964564 0.328511 23 H 0.001120 0.000095 -0.003120 0.328511 0.475091 Mulliken charges: 1 1 C 0.259180 2 C 0.278612 3 C -0.272260 4 H 0.118259 5 H 0.123730 6 H 0.107893 7 C -0.289391 8 H 0.122093 9 H 0.122958 10 H 0.114570 11 C -0.302126 12 H 0.101374 13 H 0.104686 14 H 0.110758 15 C -0.273912 16 H 0.105770 17 H 0.102580 18 H 0.091658 19 O -0.063314 20 H 0.264650 21 H 0.265180 22 O -0.409327 23 H 0.216380 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259180 2 C 0.278612 3 C 0.077622 7 C 0.070230 11 C 0.014691 15 C 0.026095 19 O 0.466516 22 O -0.192947 APT charges: 1 1 C 0.265421 2 C 0.163328 3 C -1.068743 4 H 0.435517 5 H 0.422976 6 H 0.269983 7 C -1.106689 8 H 0.350539 9 H 0.479589 10 H 0.317022 11 C -1.047684 12 H 0.285385 13 H 0.457167 14 H 0.324981 15 C -1.057022 16 H 0.314901 17 H 0.457266 18 H 0.301112 19 O -0.629119 20 H 0.740728 21 H 0.444938 22 O -0.782318 23 H 0.660725 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.265421 2 C 0.163328 3 C 0.059732 7 C 0.040460 11 C 0.019849 15 C 0.016257 19 O 0.556547 22 O -0.121594 Electronic spatial extent (au): = 979.8754 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.1085 Y= 0.0820 Z= -0.8064 Tot= 4.1877 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.5642 YY= -38.9885 ZZ= -46.6380 XY= -4.2389 XZ= 2.1704 YZ= 1.9976 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.8327 YY= 0.4084 ZZ= -7.2411 XY= -4.2389 XZ= 2.1704 YZ= 1.9976 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.5173 YYY= 0.7942 ZZZ= 12.3374 XYY= 3.8164 XXY= 6.4150 XXZ= -4.8447 XZZ= 2.1349 YZZ= 3.3137 YYZ= -5.0530 XYZ= 0.9756 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.3762 YYYY= -422.4649 ZZZZ= -345.0748 XXXY= 34.3262 XXXZ= 18.1616 YYYX= 35.8358 YYYZ= 25.5990 ZZZX= 1.5591 ZZZY= 11.5958 XXYY= -132.9570 XXZZ= -119.2438 YYZZ= -122.4773 XXYZ= 5.8977 YYXZ= -4.4069 ZZXY= 13.6092 N-N= 4.582413992805D+02 E-N=-1.808966417053D+03 KE= 3.860604228743D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.445 -0.573 109.539 0.980 2.262 106.709 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32799. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113126 0.000038468 0.000074840 2 6 -0.000031708 -0.000032767 0.000093709 3 6 -0.000176102 -0.000028927 0.000152377 4 1 -0.000309892 0.000029188 0.000187543 5 1 -0.000189399 -0.000156134 0.000083340 6 1 -0.000145141 0.000098273 0.000194050 7 6 0.000271542 0.000048133 0.000156758 8 1 0.000238152 0.000030355 0.000133291 9 1 0.000395973 0.000154650 0.000059310 10 1 0.000333290 -0.000141214 0.000174762 11 6 -0.000129764 0.000112379 -0.000248673 12 1 -0.000157789 0.000361903 -0.000422923 13 1 0.000023901 0.000241342 -0.000185186 14 1 -0.000433859 -0.000040081 -0.000338431 15 6 0.000179166 -0.000086533 0.000047553 16 1 0.000270352 -0.000298056 0.000071700 17 1 0.000369385 0.000064960 0.000010135 18 1 0.000142811 -0.000032034 0.000054569 19 8 0.000073849 0.000079221 -0.000208292 20 1 0.000227620 0.000074729 -0.000605648 21 1 0.000589398 0.000115487 -0.000198373 22 8 0.000006423 -0.000584999 0.000015588 23 1 -0.001435082 -0.000048344 0.000697998 ------------------------------------------------------------------- Cartesian Forces: Max 0.001435082 RMS 0.000291020 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt130 Step number 1 out of a maximum of 40 Point Number: 60 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09976 NET REACTION COORDINATE UP TO THIS POINT = 5.99133 # OF POINTS ALONG THE PATH = 130 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.494543 0.554207 -0.017700 2 6 0 0.423413 -0.685058 -0.148736 3 6 0 -0.420507 1.283278 1.313042 4 1 0 -0.218101 2.338172 1.149337 5 1 0 -1.360274 1.200008 1.854004 6 1 0 0.360059 0.878195 1.949019 7 6 0 -0.483915 1.481686 -1.213197 8 1 0 -0.579360 0.941956 -2.151025 9 1 0 -1.287757 2.212840 -1.126322 10 1 0 0.452541 2.035413 -1.219236 11 6 0 1.879255 -0.268417 -0.321570 12 1 0 2.231203 0.284966 0.548170 13 1 0 2.492536 -1.164401 -0.412035 14 1 0 2.022351 0.339903 -1.210658 15 6 0 0.275915 -1.655846 1.025042 16 1 0 -0.763633 -1.913759 1.213301 17 1 0 0.817415 -2.571616 0.790344 18 1 0 0.702884 -1.248798 1.938251 19 8 0 -1.898896 -0.166795 -0.065393 20 1 0 -2.632348 0.434957 -0.274872 21 1 0 -1.794092 -0.849235 -0.774796 22 8 0 -0.084645 -1.310080 -1.349827 23 1 0 0.360499 -2.151578 -1.495142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.547770 0.000000 3 C 1.519177 2.592941 0.000000 4 H 2.149634 3.352082 1.086540 0.000000 5 H 2.160978 3.278106 1.087537 1.759697 0.000000 6 H 2.168709 2.616936 1.085284 1.762185 1.752751 7 C 1.513124 2.578973 2.534812 2.527013 3.202354 8 H 2.169935 2.768011 3.484465 3.601710 4.088603 9 H 2.146927 3.504510 2.750764 2.517637 3.148560 10 H 2.129466 2.923658 2.782148 2.480234 3.664560 11 C 2.530605 1.524118 3.220034 3.654692 4.169405 12 H 2.796853 2.166732 2.934828 3.252098 3.929530 13 H 3.468682 2.140179 4.177660 4.696110 5.056630 14 H 2.793533 2.175965 3.636835 3.818674 4.644791 15 C 2.562275 1.530340 3.034205 4.026374 3.394142 16 H 2.771034 2.184933 3.216944 4.287262 3.234506 17 H 3.484959 2.143877 4.082385 5.030625 4.483174 18 H 2.917260 2.179776 2.839771 3.786417 3.203181 19 O 1.579344 2.380895 2.487656 3.252000 2.417095 20 H 2.156518 3.256995 2.851905 3.388095 2.595301 21 H 2.057103 2.310029 3.285334 4.042970 3.361278 22 O 2.327691 1.446166 3.732182 4.424181 4.265244 23 H 3.199251 1.991845 4.504898 5.242700 5.040929 6 7 8 9 10 6 H 0.000000 7 C 3.328079 0.000000 8 H 4.206773 1.086250 0.000000 9 H 3.735545 1.090090 1.779604 0.000000 10 H 3.374248 1.087934 1.768813 1.751784 0.000000 11 C 2.962811 3.072854 3.294950 4.102954 2.854637 12 H 2.411530 3.450567 3.951778 4.347838 3.058010 13 H 3.780772 4.062377 4.110642 5.119237 3.879686 14 H 3.610614 2.754096 2.831194 3.804184 2.310656 15 C 2.698552 3.928252 4.191357 4.694696 4.323583 16 H 3.098221 4.182725 4.416759 4.772564 4.795026 17 H 3.667819 4.704986 4.790388 5.567439 5.039470 18 H 2.154471 4.335397 4.813079 5.033607 4.562723 19 O 3.201990 2.457054 2.705617 2.676140 3.422035 20 H 3.754551 2.567462 2.826970 2.386161 3.601364 21 H 3.878602 2.709604 2.564750 3.123500 3.683216 22 O 3.983553 2.823480 2.440968 3.729396 3.390862 23 H 4.587131 3.740740 3.299010 4.679842 4.197081 11 12 13 14 15 11 C 0.000000 12 H 1.089287 0.000000 13 H 1.089535 1.758111 0.000000 14 H 1.086742 1.772036 1.766863 0.000000 15 C 2.511776 2.795945 2.687027 3.468632 0.000000 16 H 3.470999 3.774365 3.715628 4.326231 1.087484 17 H 2.769220 3.196483 2.496397 3.732669 1.089467 18 H 2.729796 2.573037 2.955304 3.765713 1.087172 19 O 3.788189 4.199793 4.516642 4.116376 2.852390 20 H 4.566342 4.934979 5.370400 4.748784 3.810410 21 H 3.746497 4.386302 4.313480 4.021102 2.859190 22 O 2.449343 3.392597 2.746369 2.679785 2.426842 23 H 2.688901 3.689363 2.587127 3.008348 2.569870 16 17 18 19 20 16 H 0.000000 17 H 1.763910 0.000000 18 H 1.765898 1.755180 0.000000 19 O 2.444538 3.727438 3.457540 0.000000 20 H 3.350107 4.698406 4.342432 0.971564 0.000000 21 H 2.479434 3.498032 3.708796 0.989930 1.612993 22 O 2.719390 2.643013 3.381629 2.499676 3.269781 23 H 2.942091 2.368259 3.566571 3.329927 4.139608 21 22 23 21 H 0.000000 22 O 1.861517 0.000000 23 H 2.618637 0.963010 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3389156 1.7449633 1.7226431 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.3939184258 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.3577129230 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32805. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.70D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000763 0.000300 0.000452 Rot= 1.000000 -0.000065 -0.000138 0.000149 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1436. Iteration 1 A*A^-1 deviation from orthogonality is 1.61D-15 for 1395 743. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1436. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 384 115. Error on total polarization charges = 0.00943 SCF Done: E(RB3LYP) = -388.133562112 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20625111D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27711 -19.16998 -10.30445 -10.27580 -10.19578 Alpha occ. eigenvalues -- -10.19569 -10.18440 -10.18340 -1.16911 -1.06680 Alpha occ. eigenvalues -- -0.86490 -0.79120 -0.73946 -0.72004 -0.69645 Alpha occ. eigenvalues -- -0.64904 -0.61215 -0.54978 -0.52700 -0.51166 Alpha occ. eigenvalues -- -0.49369 -0.46875 -0.44664 -0.43382 -0.42832 Alpha occ. eigenvalues -- -0.42587 -0.41723 -0.40851 -0.39939 -0.38406 Alpha occ. eigenvalues -- -0.38124 -0.36289 -0.32451 Alpha virt. eigenvalues -- -0.02109 0.01015 0.02591 0.04713 0.06066 Alpha virt. eigenvalues -- 0.06512 0.07195 0.07513 0.08557 0.09795 Alpha virt. eigenvalues -- 0.10153 0.11147 0.12046 0.12297 0.13434 Alpha virt. eigenvalues -- 0.13581 0.14443 0.14754 0.15498 0.17520 Alpha virt. eigenvalues -- 0.17593 0.19854 0.21320 0.21921 0.23783 Alpha virt. eigenvalues -- 0.24401 0.25370 0.26067 0.27057 0.28711 Alpha virt. eigenvalues -- 0.29295 0.30952 0.32646 0.34732 0.36074 Alpha virt. eigenvalues -- 0.36216 0.37267 0.38095 0.38611 0.38926 Alpha virt. eigenvalues -- 0.39485 0.40285 0.40783 0.41601 0.42126 Alpha virt. eigenvalues -- 0.42858 0.43332 0.43915 0.44389 0.45376 Alpha virt. eigenvalues -- 0.45550 0.46299 0.47355 0.48338 0.49550 Alpha virt. eigenvalues -- 0.50457 0.50765 0.53072 0.54705 0.54781 Alpha virt. eigenvalues -- 0.56082 0.57151 0.60054 0.63734 0.65165 Alpha virt. eigenvalues -- 0.66486 0.67189 0.68848 0.69873 0.71544 Alpha virt. eigenvalues -- 0.73341 0.75990 0.78078 0.79169 0.81532 Alpha virt. eigenvalues -- 0.82453 0.83105 0.84732 0.87631 0.88178 Alpha virt. eigenvalues -- 0.89562 0.90783 0.91823 0.92149 0.93017 Alpha virt. eigenvalues -- 0.94320 0.96123 0.96259 0.97708 0.98772 Alpha virt. eigenvalues -- 0.99397 1.01347 1.01668 1.02135 1.03707 Alpha virt. eigenvalues -- 1.04989 1.06186 1.07844 1.08661 1.10348 Alpha virt. eigenvalues -- 1.10547 1.13175 1.14311 1.14591 1.17323 Alpha virt. eigenvalues -- 1.18556 1.19680 1.20394 1.22230 1.23152 Alpha virt. eigenvalues -- 1.24802 1.26021 1.27931 1.28033 1.29297 Alpha virt. eigenvalues -- 1.31187 1.31257 1.33261 1.34613 1.34945 Alpha virt. eigenvalues -- 1.36916 1.39123 1.39524 1.40087 1.41951 Alpha virt. eigenvalues -- 1.43138 1.44716 1.46096 1.47694 1.48545 Alpha virt. eigenvalues -- 1.49253 1.49976 1.51135 1.51430 1.52364 Alpha virt. eigenvalues -- 1.53216 1.54503 1.55854 1.56517 1.57808 Alpha virt. eigenvalues -- 1.59213 1.60730 1.62911 1.63098 1.65836 Alpha virt. eigenvalues -- 1.66692 1.68676 1.71477 1.75581 1.77481 Alpha virt. eigenvalues -- 1.83206 1.84341 1.85894 1.86910 1.88595 Alpha virt. eigenvalues -- 1.91324 1.92661 1.95389 1.98303 1.99990 Alpha virt. eigenvalues -- 2.04052 2.04653 2.05698 2.06925 2.09139 Alpha virt. eigenvalues -- 2.14873 2.16832 2.19803 2.21438 2.24311 Alpha virt. eigenvalues -- 2.26246 2.28059 2.29811 2.40943 2.42056 Alpha virt. eigenvalues -- 2.45234 2.46321 2.47715 2.48043 2.50719 Alpha virt. eigenvalues -- 2.52501 2.54363 2.54979 2.56471 2.58053 Alpha virt. eigenvalues -- 2.61299 2.63363 2.65770 2.66938 2.68288 Alpha virt. eigenvalues -- 2.70886 2.73448 2.74830 2.76199 2.77020 Alpha virt. eigenvalues -- 2.77820 2.79022 2.80203 2.81358 2.83272 Alpha virt. eigenvalues -- 2.83429 2.85430 2.86659 2.88289 2.89231 Alpha virt. eigenvalues -- 2.90935 2.92216 2.92949 2.93334 2.93968 Alpha virt. eigenvalues -- 2.96488 2.99457 2.99858 3.01104 3.01858 Alpha virt. eigenvalues -- 3.03791 3.04370 3.06144 3.06999 3.08317 Alpha virt. eigenvalues -- 3.09197 3.10994 3.12365 3.13234 3.14731 Alpha virt. eigenvalues -- 3.18002 3.18865 3.19905 3.20591 3.21957 Alpha virt. eigenvalues -- 3.24610 3.25447 3.27233 3.27566 3.29764 Alpha virt. eigenvalues -- 3.30024 3.31605 3.32588 3.33254 3.33686 Alpha virt. eigenvalues -- 3.35356 3.35780 3.37365 3.38462 3.38824 Alpha virt. eigenvalues -- 3.41549 3.42584 3.42764 3.43418 3.44507 Alpha virt. eigenvalues -- 3.45917 3.47867 3.48771 3.50167 3.51207 Alpha virt. eigenvalues -- 3.51689 3.54223 3.54690 3.56009 3.57769 Alpha virt. eigenvalues -- 3.59134 3.60346 3.62677 3.64190 3.66237 Alpha virt. eigenvalues -- 3.67780 3.69429 3.69934 3.70807 3.72508 Alpha virt. eigenvalues -- 3.73691 3.74566 3.77895 3.80136 3.80696 Alpha virt. eigenvalues -- 3.83381 3.84130 3.86388 3.87420 3.88667 Alpha virt. eigenvalues -- 3.90844 3.92781 3.93487 3.94405 3.95311 Alpha virt. eigenvalues -- 3.96079 3.97755 3.99181 4.00037 4.01380 Alpha virt. eigenvalues -- 4.01566 4.04002 4.04390 4.05803 4.06613 Alpha virt. eigenvalues -- 4.07485 4.08278 4.09507 4.10927 4.11865 Alpha virt. eigenvalues -- 4.13722 4.14505 4.15021 4.15820 4.16284 Alpha virt. eigenvalues -- 4.20018 4.20234 4.21354 4.21643 4.22481 Alpha virt. eigenvalues -- 4.23451 4.24910 4.26629 4.27658 4.28849 Alpha virt. eigenvalues -- 4.29770 4.33182 4.33659 4.34364 4.35499 Alpha virt. eigenvalues -- 4.36962 4.41383 4.42766 4.44513 4.46776 Alpha virt. eigenvalues -- 4.47818 4.49994 4.52196 4.54106 4.56192 Alpha virt. eigenvalues -- 4.57505 4.60967 4.61291 4.62406 4.63552 Alpha virt. eigenvalues -- 4.65949 4.66373 4.67728 4.68573 4.69570 Alpha virt. eigenvalues -- 4.72796 4.73368 4.75682 4.76940 4.78174 Alpha virt. eigenvalues -- 4.79405 4.80413 4.81756 4.85344 4.86018 Alpha virt. eigenvalues -- 4.95263 4.97936 4.99164 5.01828 5.05429 Alpha virt. eigenvalues -- 5.08270 5.09665 5.11511 5.12105 5.14057 Alpha virt. eigenvalues -- 5.14724 5.17197 5.19650 5.22379 5.23981 Alpha virt. eigenvalues -- 5.25125 5.26455 5.27923 5.29067 5.30856 Alpha virt. eigenvalues -- 5.33876 5.35075 5.36392 5.37424 5.39240 Alpha virt. eigenvalues -- 5.40181 5.41551 5.43067 5.44355 5.46522 Alpha virt. eigenvalues -- 5.47025 5.49623 5.52378 5.53860 5.57601 Alpha virt. eigenvalues -- 5.58956 5.62366 5.64840 5.64986 5.65369 Alpha virt. eigenvalues -- 5.70239 5.70820 5.73513 5.74036 5.77458 Alpha virt. eigenvalues -- 5.79402 5.90700 6.01919 6.06114 6.39406 Alpha virt. eigenvalues -- 6.48151 6.55174 6.65516 6.67625 6.69789 Alpha virt. eigenvalues -- 6.71369 6.76934 6.81698 6.90498 6.94904 Alpha virt. eigenvalues -- 7.06808 7.18778 7.25413 7.38167 7.45186 Alpha virt. eigenvalues -- 7.49043 7.79946 22.60272 22.72620 23.57792 Alpha virt. eigenvalues -- 23.63003 23.72506 23.77702 44.15807 44.33322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.117363 0.278500 0.268087 -0.036681 -0.018760 -0.053618 2 C 0.278500 4.887187 -0.028803 0.001648 -0.000184 0.008194 3 C 0.268087 -0.028803 4.861399 0.420404 0.391591 0.429722 4 H -0.036681 0.001648 0.420404 0.540951 -0.014071 -0.022824 5 H -0.018760 -0.000184 0.391591 -0.014071 0.530395 -0.015233 6 H -0.053618 0.008194 0.429722 -0.022824 -0.015233 0.551047 7 C 0.336155 -0.034123 -0.044722 -0.009224 0.001948 0.003339 8 H -0.022810 -0.014618 0.008076 0.000339 -0.000399 -0.000221 9 H -0.032899 0.009923 -0.011542 0.000673 0.000361 0.000097 10 H -0.037971 -0.009357 -0.002330 -0.001387 0.000209 -0.000014 11 C -0.051555 0.330162 -0.000691 -0.000055 0.000333 -0.002969 12 H 0.000420 -0.041696 -0.000723 -0.000180 0.000084 -0.000088 13 H 0.009862 -0.028422 -0.000301 0.000026 0.000003 -0.000069 14 H -0.010423 -0.033409 0.000019 -0.000010 -0.000056 0.000271 15 C -0.037129 0.337631 -0.009925 0.000312 0.000485 -0.007373 16 H -0.013550 -0.021897 -0.000176 -0.000052 0.000103 0.000449 17 H 0.010597 -0.034311 0.000180 0.000009 0.000009 0.000056 18 H -0.007138 -0.034009 -0.004128 0.000234 0.000002 -0.000094 19 O 0.128382 0.000716 -0.007310 0.002181 -0.001484 0.001648 20 H -0.010880 -0.001012 0.001358 0.000080 0.000291 -0.000185 21 H -0.025448 -0.022775 0.002590 -0.000382 0.000548 -0.000201 22 O -0.053759 0.193812 0.000553 -0.000131 -0.000004 0.000171 23 H 0.003922 -0.020614 -0.000601 0.000021 0.000027 -0.000058 7 8 9 10 11 12 1 C 0.336155 -0.022810 -0.032899 -0.037971 -0.051555 0.000420 2 C -0.034123 -0.014618 0.009923 -0.009357 0.330162 -0.041696 3 C -0.044722 0.008076 -0.011542 -0.002330 -0.000691 -0.000723 4 H -0.009224 0.000339 0.000673 -0.001387 -0.000055 -0.000180 5 H 0.001948 -0.000399 0.000361 0.000209 0.000333 0.000084 6 H 0.003339 -0.000221 0.000097 -0.000014 -0.002969 -0.000088 7 C 4.861969 0.407060 0.417292 0.403192 -0.001700 -0.000233 8 H 0.407060 0.516723 -0.017599 -0.015018 0.000090 0.000190 9 H 0.417292 -0.017599 0.531535 -0.017996 -0.000163 -0.000045 10 H 0.403192 -0.015018 -0.017996 0.563198 0.000693 -0.000033 11 C -0.001700 0.000090 -0.000163 0.000693 4.880812 0.412159 12 H -0.000233 0.000190 -0.000045 -0.000033 0.412159 0.565604 13 H 0.000343 -0.000226 0.000021 0.000057 0.401375 -0.018096 14 H -0.000655 0.000981 0.000226 -0.003089 0.416107 -0.015446 15 C 0.002112 0.000499 -0.000363 0.000024 -0.047307 -0.008340 16 H 0.000129 -0.000010 -0.000031 -0.000037 0.008247 -0.000149 17 H -0.000366 -0.000039 0.000019 -0.000012 -0.012293 0.000652 18 H 0.000098 -0.000113 -0.000013 -0.000038 -0.006007 -0.000297 19 O -0.036889 -0.000684 -0.004989 0.004361 0.003213 0.000002 20 H 0.001445 -0.000597 0.002963 0.000109 -0.000335 -0.000003 21 H 0.004022 0.000672 -0.000779 0.000246 0.000853 -0.000299 22 O -0.022243 0.016367 0.000326 0.000654 -0.027606 0.004833 23 H 0.001680 -0.000988 0.000035 -0.000119 -0.001313 -0.000001 13 14 15 16 17 18 1 C 0.009862 -0.010423 -0.037129 -0.013550 0.010597 -0.007138 2 C -0.028422 -0.033409 0.337631 -0.021897 -0.034311 -0.034009 3 C -0.000301 0.000019 -0.009925 -0.000176 0.000180 -0.004128 4 H 0.000026 -0.000010 0.000312 -0.000052 0.000009 0.000234 5 H 0.000003 -0.000056 0.000485 0.000103 0.000009 0.000002 6 H -0.000069 0.000271 -0.007373 0.000449 0.000056 -0.000094 7 C 0.000343 -0.000655 0.002112 0.000129 -0.000366 0.000098 8 H -0.000226 0.000981 0.000499 -0.000010 -0.000039 -0.000113 9 H 0.000021 0.000226 -0.000363 -0.000031 0.000019 -0.000013 10 H 0.000057 -0.003089 0.000024 -0.000037 -0.000012 -0.000038 11 C 0.401375 0.416107 -0.047307 0.008247 -0.012293 -0.006007 12 H -0.018096 -0.015446 -0.008340 -0.000149 0.000652 -0.000297 13 H 0.559060 -0.021885 -0.010571 0.000043 0.003280 0.000204 14 H -0.021885 0.548115 0.008023 -0.000350 -0.000077 -0.000337 15 C -0.010571 0.008023 4.865370 0.404280 0.411027 0.410336 16 H 0.000043 -0.000350 0.404280 0.543349 -0.018642 -0.016571 17 H 0.003280 -0.000077 0.411027 -0.018642 0.555244 -0.019166 18 H 0.000204 -0.000337 0.410336 -0.016571 -0.019166 0.578183 19 O -0.000141 -0.000083 -0.015591 0.008543 0.000304 0.000400 20 H 0.000020 -0.000008 0.000789 -0.000158 0.000020 -0.000056 21 H -0.000074 -0.000024 0.005592 -0.000353 -0.000400 0.000278 22 O -0.002086 0.002376 -0.030421 0.000932 -0.002968 0.006066 23 H 0.002755 -0.000726 -0.005832 -0.000391 0.004128 0.000300 19 20 21 22 23 1 C 0.128382 -0.010880 -0.025448 -0.053759 0.003922 2 C 0.000716 -0.001012 -0.022775 0.193812 -0.020614 3 C -0.007310 0.001358 0.002590 0.000553 -0.000601 4 H 0.002181 0.000080 -0.000382 -0.000131 0.000021 5 H -0.001484 0.000291 0.000548 -0.000004 0.000027 6 H 0.001648 -0.000185 -0.000201 0.000171 -0.000058 7 C -0.036889 0.001445 0.004022 -0.022243 0.001680 8 H -0.000684 -0.000597 0.000672 0.016367 -0.000988 9 H -0.004989 0.002963 -0.000779 0.000326 0.000035 10 H 0.004361 0.000109 0.000246 0.000654 -0.000119 11 C 0.003213 -0.000335 0.000853 -0.027606 -0.001313 12 H 0.000002 -0.000003 -0.000299 0.004833 -0.000001 13 H -0.000141 0.000020 -0.000074 -0.002086 0.002755 14 H -0.000083 -0.000008 -0.000024 0.002376 -0.000726 15 C -0.015591 0.000789 0.005592 -0.030421 -0.005832 16 H 0.008543 -0.000158 -0.000353 0.000932 -0.000391 17 H 0.000304 0.000020 -0.000400 -0.002968 0.004128 18 H 0.000400 -0.000056 0.000278 0.006066 0.000300 19 O 7.365157 0.336025 0.317357 -0.038212 0.001190 20 H 0.336025 0.419660 -0.014526 0.000116 0.000096 21 H 0.317357 -0.014526 0.403712 0.067519 -0.003284 22 O -0.038212 0.000116 0.067519 7.963767 0.328331 23 H 0.001190 0.000096 -0.003284 0.328331 0.474342 Mulliken charges: 1 1 C 0.259332 2 C 0.277458 3 C -0.272726 4 H 0.118120 5 H 0.123804 6 H 0.107951 7 C -0.290628 8 H 0.122326 9 H 0.122948 10 H 0.114661 11 C -0.302050 12 H 0.101682 13 H 0.104823 14 H 0.110460 15 C -0.273627 16 H 0.106293 17 H 0.102750 18 H 0.091868 19 O -0.064097 20 H 0.264788 21 H 0.265156 22 O -0.408393 23 H 0.217101 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259332 2 C 0.277458 3 C 0.077150 7 C 0.069306 11 C 0.014915 15 C 0.027284 19 O 0.465846 22 O -0.191292 Electronic spatial extent (au): = 979.4587 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0961 Y= 0.0458 Z= -0.8113 Tot= 4.1759 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.7557 YY= -38.8496 ZZ= -46.6525 XY= -4.1917 XZ= 2.2781 YZ= 1.9690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.6636 YY= 0.5697 ZZ= -7.2332 XY= -4.1917 XZ= 2.2781 YZ= 1.9690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.0256 YYY= 0.2620 ZZZ= 12.4435 XYY= 3.6984 XXY= 6.5677 XXZ= -4.9170 XZZ= 1.9955 YZZ= 3.3584 YYZ= -5.1097 XYZ= 0.8671 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8275 YYYY= -421.5210 ZZZZ= -345.2896 XXXY= 33.9815 XXXZ= 18.6165 YYYX= 35.9533 YYYZ= 25.8783 ZZZX= 1.8842 ZZZY= 11.2018 XXYY= -133.1348 XXZZ= -119.1135 YYZZ= -122.6070 XXYZ= 5.5566 YYXZ= -4.0097 ZZXY= 13.8349 N-N= 4.583577129230D+02 E-N=-1.809189694515D+03 KE= 3.860623287911D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.385 -0.579 109.576 1.021 2.255 106.666 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32805. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035924 0.000030409 0.000085052 2 6 -0.000024923 -0.000006570 0.000051327 3 6 -0.000162810 -0.000033021 0.000128684 4 1 -0.000308739 0.000000542 0.000190164 5 1 -0.000163491 -0.000200010 0.000085232 6 1 -0.000120350 0.000055579 0.000140604 7 6 0.000227992 0.000070711 0.000130262 8 1 0.000238476 0.000093921 0.000099476 9 1 0.000327640 0.000173801 0.000061280 10 1 0.000299543 -0.000078901 0.000211389 11 6 -0.000096768 0.000084086 -0.000232106 12 1 -0.000080768 0.000305329 -0.000403820 13 1 0.000010900 0.000158946 -0.000155664 14 1 -0.000325142 -0.000078655 -0.000348618 15 6 0.000163422 -0.000026979 0.000039844 16 1 0.000221891 -0.000202439 0.000073064 17 1 0.000321258 0.000079038 0.000015082 18 1 0.000137818 0.000030720 0.000031609 19 8 -0.000011226 0.000089288 -0.000204249 20 1 0.000167222 0.000019048 -0.000562280 21 1 0.000455709 0.000032863 -0.000142507 22 8 -0.000070987 -0.000351858 0.000050050 23 1 -0.001170742 -0.000245849 0.000656125 ------------------------------------------------------------------- Cartesian Forces: Max 0.001170742 RMS 0.000247271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt131 Step number 1 out of a maximum of 40 Point Number: 61 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 6.09115 # OF POINTS ALONG THE PATH = 131 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.495324 0.554711 -0.015616 2 6 0 0.422603 -0.685058 -0.147687 3 6 0 -0.424787 1.282084 1.316375 4 1 0 -0.226800 2.338151 1.154639 5 1 0 -1.364636 1.193812 1.856431 6 1 0 0.357131 0.879466 1.952342 7 6 0 -0.478004 1.483814 -1.209951 8 1 0 -0.572723 0.945202 -2.148577 9 1 0 -1.279394 2.217735 -1.124601 10 1 0 0.460492 2.034011 -1.213023 11 6 0 1.876817 -0.266683 -0.327908 12 1 0 2.229700 0.293090 0.537463 13 1 0 2.492675 -1.160950 -0.416064 14 1 0 2.014338 0.337458 -1.220693 15 6 0 0.280293 -1.655934 1.026203 16 1 0 -0.758042 -1.918366 1.215457 17 1 0 0.825716 -2.569430 0.791071 18 1 0 0.706748 -1.247353 1.938942 19 8 0 -1.898161 -0.165119 -0.070465 20 1 0 -2.629204 0.435985 -0.290286 21 1 0 -1.782515 -0.849121 -0.778528 22 8 0 -0.090933 -1.311479 -1.346839 23 1 0 0.334009 -2.166025 -1.478683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548244 0.000000 3 C 1.519292 2.594454 0.000000 4 H 2.149944 3.355230 1.086570 0.000000 5 H 2.160721 3.277326 1.087552 1.759743 0.000000 6 H 2.169102 2.619569 1.085334 1.762120 1.752853 7 C 1.513264 2.577499 2.534926 2.526713 3.205139 8 H 2.169791 2.766222 3.484432 3.601556 4.090113 9 H 2.147152 3.503907 2.750302 2.513442 3.153131 10 H 2.129717 2.920567 2.783337 2.484088 3.668593 11 C 2.529677 1.523895 3.224860 3.661736 4.172697 12 H 2.792865 2.166057 2.937876 3.255391 3.933221 13 H 3.468715 2.140957 4.181069 4.701739 5.058456 14 H 2.792456 2.174972 3.643948 3.829839 4.649677 15 C 2.563966 1.529990 3.035340 4.028195 3.393541 16 H 2.775009 2.184750 3.219336 4.289971 3.234881 17 H 3.486567 2.143508 4.083364 5.032328 4.482703 18 H 2.917655 2.179664 2.840073 3.787147 3.202613 19 O 1.577693 2.379547 2.487680 3.249721 2.417492 20 H 2.154759 3.254320 2.855994 3.387860 2.604195 21 H 2.051741 2.299440 3.282389 4.039318 3.360239 22 O 2.327735 1.447096 3.732389 4.426697 4.261424 23 H 3.198557 1.993154 4.503063 5.247523 5.029601 6 7 8 9 10 6 H 0.000000 7 C 3.326076 0.000000 8 H 4.205530 1.086321 0.000000 9 H 3.733196 1.090023 1.779677 0.000000 10 H 3.370933 1.087888 1.768700 1.751793 0.000000 11 C 2.970293 3.063890 3.283862 4.094963 2.842991 12 H 2.419139 3.435541 3.936195 4.333642 3.037285 13 H 3.785920 4.055855 4.102942 5.113319 3.869455 14 H 3.620532 2.743358 2.814819 3.793856 2.300605 15 C 2.700350 3.928539 4.191989 4.697222 4.319988 16 H 3.100722 4.187583 4.421662 4.780692 4.796209 17 H 3.669198 4.704526 4.790595 5.569402 5.034029 18 H 2.155406 4.333410 4.811669 5.033576 4.556630 19 O 3.204567 2.456472 2.703359 2.678071 3.421236 20 H 3.760885 2.563473 2.818096 2.385939 3.598799 21 H 3.876048 2.707483 2.561294 3.127060 3.678630 22 O 3.985674 2.825283 2.442849 3.730573 3.393269 23 H 4.587754 3.748721 3.309177 4.684634 4.210330 11 12 13 14 15 11 C 0.000000 12 H 1.089375 0.000000 13 H 1.089387 1.758579 0.000000 14 H 1.086722 1.771852 1.766765 0.000000 15 C 2.512474 2.799598 2.686964 3.468294 0.000000 16 H 3.471673 3.778467 3.715198 4.325466 1.087578 17 H 2.767593 3.198360 2.493941 3.729613 1.089610 18 H 2.733017 2.580018 2.956866 3.768914 1.087150 19 O 3.785109 4.197472 4.515590 4.108924 2.858474 20 H 4.560634 4.930978 5.366532 4.736860 3.817649 21 H 3.732694 4.374283 4.301844 4.002446 2.857128 22 O 2.449869 3.392723 2.750278 2.677139 2.426476 23 H 2.704078 3.702126 2.607522 3.026135 2.556860 16 17 18 19 20 16 H 0.000000 17 H 1.764165 0.000000 18 H 1.766154 1.754893 0.000000 19 O 2.455065 3.733961 3.463308 0.000000 20 H 3.363254 4.705138 4.351053 0.971633 0.000000 21 H 2.483708 3.496566 3.706705 0.991255 1.614546 22 O 2.716377 2.644493 3.381828 2.491855 3.257722 23 H 2.917585 2.357179 3.558519 3.311992 4.118662 21 22 23 21 H 0.000000 22 O 1.843421 0.000000 23 H 2.589233 0.963436 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3390042 1.7459176 1.7231696 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.4698050421 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.4335901592 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.73D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000713 0.000399 0.000196 Rot= 1.000000 -0.000070 -0.000131 0.000142 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6333627. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1445. Iteration 1 A*A^-1 deviation from orthogonality is 2.84D-15 for 1432 849. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 1445. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1322 316. Error on total polarization charges = 0.00941 SCF Done: E(RB3LYP) = -388.133751498 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21045189D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27672 -19.17084 -10.30429 -10.27605 -10.19571 Alpha occ. eigenvalues -- -10.19570 -10.18434 -10.18375 -1.16897 -1.06719 Alpha occ. eigenvalues -- -0.86487 -0.79124 -0.73962 -0.71995 -0.69685 Alpha occ. eigenvalues -- -0.64843 -0.61216 -0.54984 -0.52736 -0.51150 Alpha occ. eigenvalues -- -0.49361 -0.46868 -0.44760 -0.43363 -0.42814 Alpha occ. eigenvalues -- -0.42598 -0.41723 -0.40855 -0.39938 -0.38436 Alpha occ. eigenvalues -- -0.38133 -0.36294 -0.32536 Alpha virt. eigenvalues -- -0.02064 0.01066 0.02587 0.04708 0.06074 Alpha virt. eigenvalues -- 0.06512 0.07246 0.07507 0.08544 0.09780 Alpha virt. eigenvalues -- 0.10180 0.11113 0.12044 0.12296 0.13370 Alpha virt. eigenvalues -- 0.13587 0.14421 0.14738 0.15518 0.17524 Alpha virt. eigenvalues -- 0.17575 0.19862 0.21340 0.21993 0.23732 Alpha virt. eigenvalues -- 0.24393 0.25355 0.26063 0.27037 0.28720 Alpha virt. eigenvalues -- 0.29314 0.30938 0.32638 0.34733 0.36089 Alpha virt. eigenvalues -- 0.36177 0.37251 0.38086 0.38605 0.38922 Alpha virt. eigenvalues -- 0.39494 0.40273 0.40765 0.41591 0.42101 Alpha virt. eigenvalues -- 0.42861 0.43293 0.43884 0.44358 0.45330 Alpha virt. eigenvalues -- 0.45578 0.46291 0.47344 0.48241 0.49588 Alpha virt. eigenvalues -- 0.50367 0.50737 0.53068 0.54727 0.54889 Alpha virt. eigenvalues -- 0.56227 0.57177 0.60048 0.63761 0.65212 Alpha virt. eigenvalues -- 0.66371 0.67151 0.68775 0.69730 0.71505 Alpha virt. eigenvalues -- 0.73194 0.75939 0.78300 0.79084 0.81555 Alpha virt. eigenvalues -- 0.82594 0.83132 0.84755 0.87592 0.88272 Alpha virt. eigenvalues -- 0.89503 0.90718 0.91798 0.92171 0.93094 Alpha virt. eigenvalues -- 0.94251 0.96021 0.96280 0.97669 0.98769 Alpha virt. eigenvalues -- 0.99446 1.01489 1.01731 1.02096 1.03698 Alpha virt. eigenvalues -- 1.05084 1.06265 1.07884 1.08642 1.10335 Alpha virt. eigenvalues -- 1.10454 1.13132 1.14268 1.14674 1.17254 Alpha virt. eigenvalues -- 1.18509 1.19780 1.20410 1.22198 1.23136 Alpha virt. eigenvalues -- 1.24864 1.25982 1.27833 1.28017 1.29336 Alpha virt. eigenvalues -- 1.31168 1.31522 1.33250 1.34588 1.34843 Alpha virt. eigenvalues -- 1.36974 1.39204 1.39503 1.40114 1.41889 Alpha virt. eigenvalues -- 1.43091 1.44644 1.46041 1.47693 1.48558 Alpha virt. eigenvalues -- 1.49304 1.49973 1.51121 1.51507 1.52389 Alpha virt. eigenvalues -- 1.53233 1.54550 1.56029 1.56469 1.57783 Alpha virt. eigenvalues -- 1.59179 1.60678 1.62835 1.63155 1.65903 Alpha virt. eigenvalues -- 1.66647 1.68728 1.71331 1.75594 1.77562 Alpha virt. eigenvalues -- 1.83111 1.84151 1.85912 1.86855 1.88474 Alpha virt. eigenvalues -- 1.91215 1.92759 1.95376 1.98307 2.00009 Alpha virt. eigenvalues -- 2.04022 2.04779 2.05676 2.06980 2.09096 Alpha virt. eigenvalues -- 2.14671 2.16946 2.19723 2.21376 2.24318 Alpha virt. eigenvalues -- 2.26296 2.28102 2.29723 2.40960 2.42028 Alpha virt. eigenvalues -- 2.45350 2.46487 2.47672 2.48053 2.50704 Alpha virt. eigenvalues -- 2.52388 2.54226 2.54715 2.56372 2.58132 Alpha virt. eigenvalues -- 2.61298 2.63472 2.65896 2.66913 2.68318 Alpha virt. eigenvalues -- 2.70853 2.73434 2.74839 2.76235 2.76970 Alpha virt. eigenvalues -- 2.77827 2.79023 2.80187 2.81406 2.83164 Alpha virt. eigenvalues -- 2.83430 2.85232 2.86601 2.88222 2.89123 Alpha virt. eigenvalues -- 2.90930 2.92143 2.93105 2.93323 2.93828 Alpha virt. eigenvalues -- 2.96456 2.99464 2.99787 3.01142 3.01812 Alpha virt. eigenvalues -- 3.03730 3.04316 3.06040 3.07123 3.08233 Alpha virt. eigenvalues -- 3.09171 3.11048 3.12315 3.13010 3.14587 Alpha virt. eigenvalues -- 3.18244 3.18681 3.19999 3.20712 3.21854 Alpha virt. eigenvalues -- 3.24658 3.25408 3.27176 3.27476 3.29874 Alpha virt. eigenvalues -- 3.30168 3.31509 3.32619 3.33388 3.33771 Alpha virt. eigenvalues -- 3.35364 3.35862 3.37421 3.38581 3.38859 Alpha virt. eigenvalues -- 3.41575 3.42820 3.42882 3.43547 3.44538 Alpha virt. eigenvalues -- 3.45925 3.47865 3.48810 3.50188 3.51093 Alpha virt. eigenvalues -- 3.51847 3.54208 3.54851 3.55987 3.57868 Alpha virt. eigenvalues -- 3.59098 3.60366 3.62705 3.64266 3.66237 Alpha virt. eigenvalues -- 3.67662 3.69395 3.70142 3.70996 3.72627 Alpha virt. eigenvalues -- 3.73771 3.74644 3.77669 3.80388 3.80861 Alpha virt. eigenvalues -- 3.83343 3.84137 3.86453 3.87537 3.88739 Alpha virt. eigenvalues -- 3.90841 3.92809 3.93559 3.94507 3.95299 Alpha virt. eigenvalues -- 3.95985 3.97669 3.99133 4.00086 4.01430 Alpha virt. eigenvalues -- 4.01570 4.03888 4.04366 4.05860 4.06658 Alpha virt. eigenvalues -- 4.07433 4.08323 4.09422 4.10910 4.11860 Alpha virt. eigenvalues -- 4.13786 4.14612 4.15089 4.15905 4.16220 Alpha virt. eigenvalues -- 4.20095 4.20374 4.21364 4.21754 4.22493 Alpha virt. eigenvalues -- 4.23745 4.24680 4.26798 4.27812 4.28737 Alpha virt. eigenvalues -- 4.29724 4.33114 4.33774 4.34316 4.35582 Alpha virt. eigenvalues -- 4.37004 4.41413 4.42904 4.44861 4.46835 Alpha virt. eigenvalues -- 4.47587 4.49819 4.52644 4.54008 4.56189 Alpha virt. eigenvalues -- 4.57474 4.60951 4.61299 4.62349 4.63515 Alpha virt. eigenvalues -- 4.65964 4.66403 4.67719 4.68521 4.69623 Alpha virt. eigenvalues -- 4.72754 4.73402 4.75543 4.76838 4.78358 Alpha virt. eigenvalues -- 4.79429 4.80487 4.81869 4.85196 4.85966 Alpha virt. eigenvalues -- 4.95153 4.97978 4.99203 5.01818 5.05542 Alpha virt. eigenvalues -- 5.08324 5.09597 5.11506 5.12110 5.14157 Alpha virt. eigenvalues -- 5.14852 5.17171 5.19662 5.22418 5.23963 Alpha virt. eigenvalues -- 5.25169 5.26451 5.27894 5.29113 5.30782 Alpha virt. eigenvalues -- 5.33833 5.35022 5.36301 5.37412 5.39135 Alpha virt. eigenvalues -- 5.40105 5.41730 5.43040 5.44286 5.46365 Alpha virt. eigenvalues -- 5.47031 5.49673 5.52407 5.53709 5.57590 Alpha virt. eigenvalues -- 5.59099 5.62479 5.64844 5.64982 5.65397 Alpha virt. eigenvalues -- 5.70069 5.70778 5.73549 5.73980 5.77481 Alpha virt. eigenvalues -- 5.79284 5.90805 6.02008 6.05976 6.39114 Alpha virt. eigenvalues -- 6.48269 6.55173 6.65294 6.67745 6.69531 Alpha virt. eigenvalues -- 6.71004 6.77791 6.82397 6.90449 6.94761 Alpha virt. eigenvalues -- 7.06901 7.18928 7.25650 7.37890 7.44928 Alpha virt. eigenvalues -- 7.49050 7.79940 22.60231 22.72366 23.57753 Alpha virt. eigenvalues -- 23.63059 23.72489 23.77752 44.15660 44.33292 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.119307 0.276876 0.268105 -0.036645 -0.018804 -0.053652 2 C 0.276876 4.891553 -0.029033 0.001713 -0.000238 0.008223 3 C 0.268105 -0.029033 4.862763 0.420332 0.391521 0.429533 4 H -0.036645 0.001713 0.420332 0.541184 -0.014183 -0.022763 5 H -0.018804 -0.000238 0.391521 -0.014183 0.530298 -0.015208 6 H -0.053652 0.008223 0.429533 -0.022763 -0.015208 0.551022 7 C 0.335030 -0.033411 -0.044829 -0.009278 0.002119 0.003240 8 H -0.022515 -0.014610 0.008100 0.000344 -0.000400 -0.000222 9 H -0.032822 0.009903 -0.011623 0.000706 0.000353 0.000102 10 H -0.037880 -0.009586 -0.002184 -0.001405 0.000198 -0.000015 11 C -0.052267 0.329890 -0.000791 -0.000068 0.000334 -0.002861 12 H 0.001037 -0.042212 -0.000627 -0.000178 0.000082 -0.000073 13 H 0.009811 -0.028546 -0.000307 0.000026 0.000003 -0.000071 14 H -0.010709 -0.032962 0.000061 -0.000009 -0.000056 0.000260 15 C -0.037316 0.337607 -0.009770 0.000303 0.000511 -0.007387 16 H -0.013508 -0.021654 -0.000186 -0.000051 0.000104 0.000449 17 H 0.010674 -0.034823 0.000171 0.000009 0.000009 0.000055 18 H -0.007332 -0.033577 -0.004127 0.000228 -0.000007 -0.000066 19 O 0.130217 0.000633 -0.007837 0.002173 -0.001405 0.001684 20 H -0.011054 -0.000969 0.001489 0.000079 0.000261 -0.000188 21 H -0.026270 -0.023353 0.002554 -0.000386 0.000536 -0.000197 22 O -0.053603 0.192930 0.000495 -0.000130 -0.000001 0.000173 23 H 0.003844 -0.020534 -0.000598 0.000021 0.000028 -0.000058 7 8 9 10 11 12 1 C 0.335030 -0.022515 -0.032822 -0.037880 -0.052267 0.001037 2 C -0.033411 -0.014610 0.009903 -0.009586 0.329890 -0.042212 3 C -0.044829 0.008100 -0.011623 -0.002184 -0.000791 -0.000627 4 H -0.009278 0.000344 0.000706 -0.001405 -0.000068 -0.000178 5 H 0.002119 -0.000400 0.000353 0.000198 0.000334 0.000082 6 H 0.003240 -0.000222 0.000102 -0.000015 -0.002861 -0.000073 7 C 4.864106 0.406814 0.417284 0.403273 -0.001438 -0.000484 8 H 0.406814 0.516645 -0.017609 -0.014971 -0.000029 0.000207 9 H 0.417284 -0.017609 0.531461 -0.018000 -0.000158 -0.000047 10 H 0.403273 -0.014971 -0.018000 0.563119 0.000654 -0.000022 11 C -0.001438 -0.000029 -0.000158 0.000654 4.880457 0.412431 12 H -0.000484 0.000207 -0.000047 -0.000022 0.412431 0.565113 13 H 0.000364 -0.000226 0.000021 0.000062 0.401577 -0.017999 14 H -0.000672 0.000980 0.000237 -0.003238 0.415972 -0.015507 15 C 0.002136 0.000479 -0.000362 0.000019 -0.047626 -0.008440 16 H 0.000119 -0.000010 -0.000030 -0.000037 0.008294 -0.000156 17 H -0.000372 -0.000038 0.000019 -0.000012 -0.012409 0.000670 18 H 0.000145 -0.000112 -0.000013 -0.000039 -0.005820 -0.000246 19 O -0.037369 -0.000640 -0.004948 0.004362 0.003238 0.000002 20 H 0.001372 -0.000584 0.002992 0.000112 -0.000341 -0.000004 21 H 0.004300 0.000654 -0.000782 0.000246 0.000894 -0.000307 22 O -0.022419 0.016155 0.000302 0.000670 -0.026899 0.004771 23 H 0.001663 -0.000960 0.000035 -0.000118 -0.001086 -0.000017 13 14 15 16 17 18 1 C 0.009811 -0.010709 -0.037316 -0.013508 0.010674 -0.007332 2 C -0.028546 -0.032962 0.337607 -0.021654 -0.034823 -0.033577 3 C -0.000307 0.000061 -0.009770 -0.000186 0.000171 -0.004127 4 H 0.000026 -0.000009 0.000303 -0.000051 0.000009 0.000228 5 H 0.000003 -0.000056 0.000511 0.000104 0.000009 -0.000007 6 H -0.000071 0.000260 -0.007387 0.000449 0.000055 -0.000066 7 C 0.000364 -0.000672 0.002136 0.000119 -0.000372 0.000145 8 H -0.000226 0.000980 0.000479 -0.000010 -0.000038 -0.000112 9 H 0.000021 0.000237 -0.000362 -0.000030 0.000019 -0.000013 10 H 0.000062 -0.003238 0.000019 -0.000037 -0.000012 -0.000039 11 C 0.401577 0.415972 -0.047626 0.008294 -0.012409 -0.005820 12 H -0.017999 -0.015507 -0.008440 -0.000156 0.000670 -0.000246 13 H 0.558723 -0.021872 -0.010448 0.000045 0.003300 0.000176 14 H -0.021872 0.548583 0.007979 -0.000351 -0.000070 -0.000336 15 C -0.010448 0.007979 4.865469 0.404060 0.411750 0.409889 16 H 0.000045 -0.000351 0.404060 0.542701 -0.018793 -0.016412 17 H 0.003300 -0.000070 0.411750 -0.018793 0.555272 -0.019284 18 H 0.000176 -0.000336 0.409889 -0.016412 -0.019284 0.577892 19 O -0.000142 -0.000083 -0.015309 0.008429 0.000294 0.000380 20 H 0.000020 -0.000008 0.000767 -0.000166 0.000020 -0.000055 21 H -0.000079 -0.000023 0.005772 -0.000302 -0.000424 0.000273 22 O -0.001979 0.002331 -0.030880 0.000995 -0.003147 0.006059 23 H 0.002637 -0.000722 -0.005838 -0.000391 0.004216 0.000314 19 20 21 22 23 1 C 0.130217 -0.011054 -0.026270 -0.053603 0.003844 2 C 0.000633 -0.000969 -0.023353 0.192930 -0.020534 3 C -0.007837 0.001489 0.002554 0.000495 -0.000598 4 H 0.002173 0.000079 -0.000386 -0.000130 0.000021 5 H -0.001405 0.000261 0.000536 -0.000001 0.000028 6 H 0.001684 -0.000188 -0.000197 0.000173 -0.000058 7 C -0.037369 0.001372 0.004300 -0.022419 0.001663 8 H -0.000640 -0.000584 0.000654 0.016155 -0.000960 9 H -0.004948 0.002992 -0.000782 0.000302 0.000035 10 H 0.004362 0.000112 0.000246 0.000670 -0.000118 11 C 0.003238 -0.000341 0.000894 -0.026899 -0.001086 12 H 0.000002 -0.000004 -0.000307 0.004771 -0.000017 13 H -0.000142 0.000020 -0.000079 -0.001979 0.002637 14 H -0.000083 -0.000008 -0.000023 0.002331 -0.000722 15 C -0.015309 0.000767 0.005772 -0.030880 -0.005838 16 H 0.008429 -0.000166 -0.000302 0.000995 -0.000391 17 H 0.000294 0.000020 -0.000424 -0.003147 0.004216 18 H 0.000380 -0.000055 0.000273 0.006059 0.000314 19 O 7.367589 0.335913 0.316556 -0.039765 0.001257 20 H 0.335913 0.419486 -0.014350 0.000175 0.000096 21 H 0.316556 -0.014350 0.402737 0.070256 -0.003436 22 O -0.039765 0.000175 0.070256 7.963288 0.328068 23 H 0.001257 0.000096 -0.003436 0.328068 0.473218 Mulliken charges: 1 1 C 0.259475 2 C 0.276181 3 C -0.273212 4 H 0.117978 5 H 0.123945 6 H 0.108018 7 C -0.291693 8 H 0.122547 9 H 0.122978 10 H 0.114792 11 C -0.301949 12 H 0.102004 13 H 0.104902 14 H 0.110213 15 C -0.273364 16 H 0.106850 17 H 0.102913 18 H 0.092072 19 O -0.065230 20 H 0.264935 21 H 0.265129 22 O -0.407846 23 H 0.218360 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259475 2 C 0.276181 3 C 0.076729 7 C 0.068624 11 C 0.015170 15 C 0.028471 19 O 0.464834 22 O -0.189486 Electronic spatial extent (au): = 979.1977 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0859 Y= 0.0090 Z= -0.8134 Tot= 4.1661 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.9318 YY= -38.7068 ZZ= -46.6777 XY= -4.1347 XZ= 2.3895 YZ= 1.9304 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.5070 YY= 0.7320 ZZ= -7.2389 XY= -4.1347 XZ= 2.3895 YZ= 1.9304 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.5734 YYY= -0.2831 ZZZ= 12.5893 XYY= 3.5614 XXY= 6.6937 XXZ= -4.9968 XZZ= 1.8517 YZZ= 3.4281 YYZ= -5.1511 XYZ= 0.7572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.3387 YYYY= -420.4624 ZZZZ= -345.5525 XXXY= 33.7161 XXXZ= 19.1448 YYYX= 36.1269 YYYZ= 26.1317 ZZZX= 2.2294 ZZZY= 10.7436 XXYY= -133.3159 XXZZ= -119.0006 YYZZ= -122.7885 XXYZ= 5.2222 YYXZ= -3.5770 ZZXY= 14.0694 N-N= 4.584335901592D+02 E-N=-1.809332729358D+03 KE= 3.860618526646D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.354 -0.578 109.639 1.061 2.246 106.632 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32807. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046133 0.000043909 0.000058518 2 6 -0.000010604 -0.000000910 0.000035048 3 6 -0.000160046 -0.000041783 0.000113912 4 1 -0.000315597 -0.000018067 0.000189096 5 1 -0.000129511 -0.000236767 0.000082534 6 1 -0.000093479 0.000041662 0.000101979 7 6 0.000204739 0.000090575 0.000130999 8 1 0.000236074 0.000132819 0.000077964 9 1 0.000279927 0.000164611 0.000069570 10 1 0.000246565 -0.000032600 0.000223562 11 6 -0.000073985 0.000068447 -0.000220054 12 1 -0.000049060 0.000250318 -0.000405313 13 1 -0.000003467 0.000106305 -0.000131579 14 1 -0.000255533 -0.000124638 -0.000323495 15 6 0.000144286 -0.000001325 0.000035106 16 1 0.000199954 -0.000125419 0.000082913 17 1 0.000270278 0.000096540 0.000017572 18 1 0.000132967 0.000068290 0.000018279 19 8 -0.000066418 0.000111254 -0.000210426 20 1 0.000186243 -0.000035816 -0.000516137 21 1 0.000388373 0.000019312 -0.000098645 22 8 0.000144744 -0.000742542 -0.000021422 23 1 -0.001230317 0.000165824 0.000690020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001230317 RMS 0.000254260 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt132 Step number 1 out of a maximum of 40 Point Number: 62 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09991 NET REACTION COORDINATE UP TO THIS POINT = 6.19106 # OF POINTS ALONG THE PATH = 132 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496155 0.555291 -0.013903 2 6 0 0.421795 -0.685013 -0.146858 3 6 0 -0.429174 1.280455 1.319607 4 1 0 -0.236641 2.337923 1.160316 5 1 0 -1.368680 1.185931 1.859219 6 1 0 0.354808 0.880665 1.954903 7 6 0 -0.472222 1.486515 -1.206581 8 1 0 -0.565545 0.949635 -2.146435 9 1 0 -1.271556 2.222746 -1.122557 10 1 0 0.467952 2.033761 -1.205935 11 6 0 1.874573 -0.265610 -0.334629 12 1 0 2.228784 0.300694 0.526018 13 1 0 2.492428 -1.158631 -0.419834 14 1 0 2.007187 0.333659 -1.231391 15 6 0 0.284581 -1.655303 1.027611 16 1 0 -0.752610 -1.921487 1.218299 17 1 0 0.833373 -2.566813 0.792099 18 1 0 0.710995 -1.244921 1.939515 19 8 0 -1.897647 -0.163408 -0.075833 20 1 0 -2.626195 0.436770 -0.306304 21 1 0 -1.771468 -0.849532 -0.781900 22 8 0 -0.097142 -1.313806 -1.343556 23 1 0 0.308560 -2.179518 -1.461872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.548762 0.000000 3 C 1.519408 2.595715 0.000000 4 H 2.150329 3.358629 1.086592 0.000000 5 H 2.160462 3.275757 1.087560 1.759848 0.000000 6 H 2.169379 2.621686 1.085385 1.762039 1.752927 7 C 1.513351 2.576396 2.534944 2.526381 3.208289 8 H 2.169796 2.765000 3.484464 3.601406 4.092203 9 H 2.147269 3.503497 2.749852 2.509148 3.158387 10 H 2.129863 2.918134 2.784003 2.487592 3.672493 11 C 2.529248 1.523719 3.230181 3.670214 4.175959 12 H 2.789557 2.165546 2.941846 3.260515 3.937362 13 H 3.468997 2.141577 4.184562 4.708565 5.059567 14 H 2.792511 2.174252 3.652379 3.843449 4.655612 15 C 2.565351 1.529597 3.035355 4.029285 3.390790 16 H 2.778223 2.184433 3.219830 4.290939 3.232085 17 H 3.487810 2.142944 4.083352 5.033582 4.480053 18 H 2.917845 2.179469 2.839330 3.787075 3.200084 19 O 1.576244 2.378430 2.487651 3.247101 2.417634 20 H 2.153281 3.251779 2.860471 3.387525 2.613824 21 H 2.046892 2.289268 3.279470 4.035810 3.358699 22 O 2.328242 1.448020 3.732677 4.429894 4.257143 23 H 3.197399 1.993897 4.500254 5.251703 5.016874 6 7 8 9 10 6 H 0.000000 7 C 3.323555 0.000000 8 H 4.203901 1.086404 0.000000 9 H 3.730550 1.089969 1.779772 0.000000 10 H 3.366502 1.087845 1.768611 1.751730 0.000000 11 C 2.977514 3.055764 3.273170 4.087894 2.832820 12 H 2.426905 3.421039 3.920639 4.320239 3.017236 13 H 3.790452 4.050299 4.095991 5.108337 3.861065 14 H 3.630708 2.734440 2.799229 3.785585 2.293521 15 C 2.701099 3.928789 4.193208 4.699367 4.316428 16 H 3.101776 4.192032 4.427163 4.787857 4.796944 17 H 3.669638 4.704122 4.791384 5.571042 5.029011 18 H 2.155278 4.331127 4.810470 5.033042 4.550020 19 O 3.207419 2.456150 2.701991 2.679804 3.420635 20 H 3.767822 2.559700 2.809874 2.385587 3.596313 21 H 3.873593 2.706567 2.559924 3.131269 3.675348 22 O 3.987455 2.828647 2.446872 3.733000 3.397716 23 H 4.587070 3.756938 3.320284 4.689544 4.224053 11 12 13 14 15 11 C 0.000000 12 H 1.089440 0.000000 13 H 1.089262 1.758913 0.000000 14 H 1.086689 1.771632 1.766639 0.000000 15 C 2.512970 2.803114 2.686330 3.467914 0.000000 16 H 3.472118 3.782334 3.714256 4.324712 1.087649 17 H 2.765709 3.200089 2.490828 3.726270 1.089720 18 H 2.735817 2.586616 2.957614 3.771826 1.087111 19 O 3.782468 4.195838 4.514595 4.102452 2.864518 20 H 4.555333 4.927688 5.362696 4.725955 3.824751 21 H 3.719493 4.362991 4.290390 3.984998 2.854984 22 O 2.450369 3.392912 2.753764 2.674868 2.425854 23 H 2.717741 3.713546 2.626277 3.042122 2.544190 16 17 18 19 20 16 H 0.000000 17 H 1.764492 0.000000 18 H 1.766361 1.754691 0.000000 19 O 2.465102 3.740071 3.469339 0.000000 20 H 3.375813 4.711328 4.359888 0.971655 0.000000 21 H 2.487560 3.494527 3.704734 0.992580 1.615959 22 O 2.713303 2.645166 3.381773 2.484422 3.246001 23 H 2.894128 2.346446 3.550332 3.294412 4.097937 21 22 23 21 H 0.000000 22 O 1.826028 0.000000 23 H 2.560809 0.963353 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3391629 1.7466138 1.7234419 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.5333689252 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.4971457749 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.75D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000761 0.000274 0.000082 Rot= 1.000000 -0.000035 -0.000132 0.000156 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6281427. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1407. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 1422 673. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1407. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 1348 500. Error on total polarization charges = 0.00939 SCF Done: E(RB3LYP) = -388.133925191 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21195816D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27629 -19.17166 -10.30416 -10.27631 -10.19573 Alpha occ. eigenvalues -- -10.19563 -10.18430 -10.18407 -1.16879 -1.06768 Alpha occ. eigenvalues -- -0.86487 -0.79131 -0.73978 -0.71985 -0.69723 Alpha occ. eigenvalues -- -0.64780 -0.61221 -0.54996 -0.52769 -0.51132 Alpha occ. eigenvalues -- -0.49353 -0.46865 -0.44856 -0.43345 -0.42799 Alpha occ. eigenvalues -- -0.42608 -0.41721 -0.40858 -0.39938 -0.38467 Alpha occ. eigenvalues -- -0.38142 -0.36302 -0.32621 Alpha virt. eigenvalues -- -0.02023 0.01112 0.02586 0.04706 0.06082 Alpha virt. eigenvalues -- 0.06513 0.07294 0.07504 0.08530 0.09765 Alpha virt. eigenvalues -- 0.10210 0.11079 0.12038 0.12294 0.13303 Alpha virt. eigenvalues -- 0.13594 0.14398 0.14727 0.15541 0.17526 Alpha virt. eigenvalues -- 0.17561 0.19873 0.21356 0.22067 0.23678 Alpha virt. eigenvalues -- 0.24389 0.25344 0.26060 0.27014 0.28728 Alpha virt. eigenvalues -- 0.29343 0.30922 0.32631 0.34735 0.36091 Alpha virt. eigenvalues -- 0.36159 0.37234 0.38082 0.38595 0.38914 Alpha virt. eigenvalues -- 0.39505 0.40263 0.40747 0.41576 0.42077 Alpha virt. eigenvalues -- 0.42860 0.43260 0.43855 0.44326 0.45285 Alpha virt. eigenvalues -- 0.45603 0.46274 0.47323 0.48160 0.49607 Alpha virt. eigenvalues -- 0.50305 0.50717 0.53061 0.54730 0.54970 Alpha virt. eigenvalues -- 0.56397 0.57206 0.60055 0.63773 0.65244 Alpha virt. eigenvalues -- 0.66269 0.67128 0.68709 0.69603 0.71468 Alpha virt. eigenvalues -- 0.73075 0.75881 0.78491 0.79005 0.81562 Alpha virt. eigenvalues -- 0.82729 0.83192 0.84777 0.87557 0.88354 Alpha virt. eigenvalues -- 0.89446 0.90641 0.91776 0.92195 0.93179 Alpha virt. eigenvalues -- 0.94180 0.95951 0.96286 0.97611 0.98761 Alpha virt. eigenvalues -- 0.99481 1.01621 1.01797 1.02079 1.03689 Alpha virt. eigenvalues -- 1.05178 1.06350 1.07923 1.08627 1.10302 Alpha virt. eigenvalues -- 1.10384 1.13082 1.14236 1.14784 1.17171 Alpha virt. eigenvalues -- 1.18470 1.19863 1.20453 1.22170 1.23112 Alpha virt. eigenvalues -- 1.24935 1.25945 1.27699 1.28034 1.29388 Alpha virt. eigenvalues -- 1.31145 1.31749 1.33198 1.34583 1.34776 Alpha virt. eigenvalues -- 1.37064 1.39272 1.39472 1.40171 1.41813 Alpha virt. eigenvalues -- 1.43051 1.44574 1.45976 1.47703 1.48570 Alpha virt. eigenvalues -- 1.49330 1.49998 1.51076 1.51594 1.52408 Alpha virt. eigenvalues -- 1.53251 1.54592 1.56214 1.56427 1.57751 Alpha virt. eigenvalues -- 1.59148 1.60653 1.62717 1.63242 1.65977 Alpha virt. eigenvalues -- 1.66596 1.68763 1.71209 1.75545 1.77718 Alpha virt. eigenvalues -- 1.82983 1.83958 1.85930 1.86815 1.88363 Alpha virt. eigenvalues -- 1.91101 1.92858 1.95348 1.98290 2.00018 Alpha virt. eigenvalues -- 2.03997 2.04887 2.05662 2.07054 2.09057 Alpha virt. eigenvalues -- 2.14415 2.17051 2.19653 2.21304 2.24321 Alpha virt. eigenvalues -- 2.26325 2.28133 2.29624 2.40958 2.42009 Alpha virt. eigenvalues -- 2.45433 2.46646 2.47634 2.48059 2.50697 Alpha virt. eigenvalues -- 2.52213 2.54072 2.54535 2.56247 2.58230 Alpha virt. eigenvalues -- 2.61306 2.63610 2.66031 2.66877 2.68407 Alpha virt. eigenvalues -- 2.70831 2.73409 2.74813 2.76262 2.76928 Alpha virt. eigenvalues -- 2.77818 2.79007 2.80177 2.81402 2.83062 Alpha virt. eigenvalues -- 2.83445 2.85020 2.86571 2.88174 2.89014 Alpha virt. eigenvalues -- 2.90888 2.92061 2.93023 2.93488 2.93748 Alpha virt. eigenvalues -- 2.96439 2.99441 2.99741 3.01163 3.01790 Alpha virt. eigenvalues -- 3.03679 3.04257 3.05941 3.07246 3.08154 Alpha virt. eigenvalues -- 3.09142 3.11087 3.12276 3.12783 3.14499 Alpha virt. eigenvalues -- 3.18324 3.18651 3.20081 3.20859 3.21758 Alpha virt. eigenvalues -- 3.24689 3.25358 3.27064 3.27447 3.29943 Alpha virt. eigenvalues -- 3.30297 3.31462 3.32649 3.33510 3.33878 Alpha virt. eigenvalues -- 3.35374 3.35975 3.37484 3.38719 3.38899 Alpha virt. eigenvalues -- 3.41606 3.42875 3.43146 3.43708 3.44575 Alpha virt. eigenvalues -- 3.45932 3.47874 3.48828 3.50174 3.50995 Alpha virt. eigenvalues -- 3.52042 3.54215 3.55020 3.55984 3.57974 Alpha virt. eigenvalues -- 3.59083 3.60384 3.62750 3.64329 3.66248 Alpha virt. eigenvalues -- 3.67556 3.69352 3.70258 3.71210 3.72752 Alpha virt. eigenvalues -- 3.73836 3.74764 3.77474 3.80651 3.81020 Alpha virt. eigenvalues -- 3.83302 3.84142 3.86519 3.87650 3.88817 Alpha virt. eigenvalues -- 3.90849 3.92845 3.93652 3.94571 3.95352 Alpha virt. eigenvalues -- 3.95886 3.97605 3.99090 4.00160 4.01455 Alpha virt. eigenvalues -- 4.01615 4.03766 4.04349 4.05863 4.06710 Alpha virt. eigenvalues -- 4.07410 4.08381 4.09366 4.10874 4.11864 Alpha virt. eigenvalues -- 4.13805 4.14741 4.15155 4.15965 4.16186 Alpha virt. eigenvalues -- 4.20149 4.20522 4.21375 4.21750 4.22574 Alpha virt. eigenvalues -- 4.24064 4.24501 4.27012 4.27930 4.28717 Alpha virt. eigenvalues -- 4.29686 4.33044 4.33907 4.34287 4.35685 Alpha virt. eigenvalues -- 4.37035 4.41427 4.43022 4.45213 4.46878 Alpha virt. eigenvalues -- 4.47394 4.49630 4.53049 4.53917 4.56213 Alpha virt. eigenvalues -- 4.57464 4.60913 4.61322 4.62301 4.63479 Alpha virt. eigenvalues -- 4.65974 4.66437 4.67722 4.68485 4.69664 Alpha virt. eigenvalues -- 4.72708 4.73457 4.75412 4.76749 4.78538 Alpha virt. eigenvalues -- 4.79436 4.80566 4.81997 4.85027 4.85926 Alpha virt. eigenvalues -- 4.95123 4.98001 4.99241 5.01814 5.05674 Alpha virt. eigenvalues -- 5.08366 5.09541 5.11477 5.12150 5.14255 Alpha virt. eigenvalues -- 5.14989 5.17155 5.19680 5.22456 5.23940 Alpha virt. eigenvalues -- 5.25209 5.26448 5.27868 5.29166 5.30719 Alpha virt. eigenvalues -- 5.33791 5.34973 5.36203 5.37410 5.39060 Alpha virt. eigenvalues -- 5.40028 5.41936 5.42988 5.44233 5.46183 Alpha virt. eigenvalues -- 5.47057 5.49732 5.52427 5.53628 5.57572 Alpha virt. eigenvalues -- 5.59220 5.62597 5.64863 5.64992 5.65417 Alpha virt. eigenvalues -- 5.69931 5.70749 5.73583 5.73955 5.77469 Alpha virt. eigenvalues -- 5.79206 5.90890 6.02107 6.05845 6.38814 Alpha virt. eigenvalues -- 6.48436 6.55267 6.65045 6.67857 6.69416 Alpha virt. eigenvalues -- 6.70665 6.78555 6.83160 6.90400 6.94639 Alpha virt. eigenvalues -- 7.06995 7.19099 7.25870 7.37676 7.44694 Alpha virt. eigenvalues -- 7.49190 7.79917 22.60203 22.72111 23.57722 Alpha virt. eigenvalues -- 23.63126 23.72457 23.77815 44.15525 44.33297 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.121715 0.275168 0.268161 -0.036586 -0.018874 -0.053703 2 C 0.275168 4.895677 -0.029221 0.001805 -0.000332 0.008295 3 C 0.268161 -0.029221 4.864182 0.420220 0.391518 0.429313 4 H -0.036586 0.001805 0.420220 0.541416 -0.014296 -0.022694 5 H -0.018874 -0.000332 0.391518 -0.014296 0.530144 -0.015176 6 H -0.053703 0.008295 0.429313 -0.022694 -0.015176 0.551024 7 C 0.333704 -0.032743 -0.044949 -0.009333 0.002299 0.003134 8 H -0.022292 -0.014547 0.008118 0.000349 -0.000401 -0.000222 9 H -0.032711 0.009883 -0.011712 0.000743 0.000344 0.000108 10 H -0.037774 -0.009836 -0.002037 -0.001426 0.000187 -0.000016 11 C -0.052972 0.329601 -0.000895 -0.000083 0.000334 -0.002748 12 H 0.001676 -0.042676 -0.000536 -0.000173 0.000080 -0.000056 13 H 0.009765 -0.028691 -0.000311 0.000026 0.000004 -0.000074 14 H -0.011022 -0.032486 0.000100 -0.000009 -0.000055 0.000249 15 C -0.037545 0.337534 -0.009652 0.000294 0.000542 -0.007439 16 H -0.013456 -0.021415 -0.000210 -0.000050 0.000104 0.000450 17 H 0.010751 -0.035346 0.000164 0.000009 0.000008 0.000056 18 H -0.007525 -0.033151 -0.004119 0.000223 -0.000017 -0.000052 19 O 0.132047 0.000532 -0.008384 0.002162 -0.001325 0.001726 20 H -0.011223 -0.000929 0.001622 0.000079 0.000229 -0.000190 21 H -0.027022 -0.023900 0.002526 -0.000390 0.000525 -0.000194 22 O -0.053562 0.192451 0.000439 -0.000129 0.000002 0.000176 23 H 0.003788 -0.020542 -0.000595 0.000021 0.000029 -0.000058 7 8 9 10 11 12 1 C 0.333704 -0.022292 -0.032711 -0.037774 -0.052972 0.001676 2 C -0.032743 -0.014547 0.009883 -0.009836 0.329601 -0.042676 3 C -0.044949 0.008118 -0.011712 -0.002037 -0.000895 -0.000536 4 H -0.009333 0.000349 0.000743 -0.001426 -0.000083 -0.000173 5 H 0.002299 -0.000401 0.000344 0.000187 0.000334 0.000080 6 H 0.003134 -0.000222 0.000108 -0.000016 -0.002748 -0.000056 7 C 4.866068 0.406610 0.417242 0.403359 -0.001134 -0.000748 8 H 0.406610 0.516624 -0.017627 -0.014936 -0.000159 0.000225 9 H 0.417242 -0.017627 0.531406 -0.017997 -0.000155 -0.000049 10 H 0.403359 -0.014936 -0.017997 0.562974 0.000645 -0.000012 11 C -0.001134 -0.000159 -0.000155 0.000645 4.880263 0.412627 12 H -0.000748 0.000225 -0.000049 -0.000012 0.412627 0.564611 13 H 0.000380 -0.000227 0.000022 0.000067 0.401784 -0.017910 14 H -0.000647 0.000978 0.000246 -0.003376 0.415838 -0.015562 15 C 0.002188 0.000459 -0.000361 0.000014 -0.047909 -0.008523 16 H 0.000111 -0.000010 -0.000030 -0.000036 0.008343 -0.000161 17 H -0.000378 -0.000036 0.000019 -0.000012 -0.012523 0.000687 18 H 0.000187 -0.000111 -0.000013 -0.000040 -0.005668 -0.000197 19 O -0.037823 -0.000588 -0.004919 0.004361 0.003257 0.000003 20 H 0.001298 -0.000571 0.003019 0.000115 -0.000346 -0.000004 21 H 0.004582 0.000636 -0.000783 0.000245 0.000935 -0.000315 22 O -0.022407 0.015919 0.000275 0.000683 -0.026310 0.004710 23 H 0.001633 -0.000930 0.000036 -0.000117 -0.000885 -0.000032 13 14 15 16 17 18 1 C 0.009765 -0.011022 -0.037545 -0.013456 0.010751 -0.007525 2 C -0.028691 -0.032486 0.337534 -0.021415 -0.035346 -0.033151 3 C -0.000311 0.000100 -0.009652 -0.000210 0.000164 -0.004119 4 H 0.000026 -0.000009 0.000294 -0.000050 0.000009 0.000223 5 H 0.000004 -0.000055 0.000542 0.000104 0.000008 -0.000017 6 H -0.000074 0.000249 -0.007439 0.000450 0.000056 -0.000052 7 C 0.000380 -0.000647 0.002188 0.000111 -0.000378 0.000187 8 H -0.000227 0.000978 0.000459 -0.000010 -0.000036 -0.000111 9 H 0.000022 0.000246 -0.000361 -0.000030 0.000019 -0.000013 10 H 0.000067 -0.003376 0.000014 -0.000036 -0.000012 -0.000040 11 C 0.401784 0.415838 -0.047909 0.008343 -0.012523 -0.005668 12 H -0.017910 -0.015562 -0.008523 -0.000161 0.000687 -0.000197 13 H 0.558452 -0.021862 -0.010348 0.000049 0.003319 0.000151 14 H -0.021862 0.548928 0.007937 -0.000352 -0.000063 -0.000335 15 C -0.010348 0.007937 4.865816 0.403842 0.412465 0.409451 16 H 0.000049 -0.000352 0.403842 0.542028 -0.018931 -0.016255 17 H 0.003319 -0.000063 0.412465 -0.018931 0.555256 -0.019384 18 H 0.000151 -0.000335 0.409451 -0.016255 -0.019384 0.577643 19 O -0.000142 -0.000082 -0.015056 0.008321 0.000284 0.000361 20 H 0.000021 -0.000008 0.000747 -0.000173 0.000021 -0.000054 21 H -0.000084 -0.000021 0.005939 -0.000256 -0.000446 0.000267 22 O -0.001880 0.002286 -0.031420 0.001051 -0.003304 0.006056 23 H 0.002530 -0.000715 -0.005816 -0.000390 0.004298 0.000327 19 20 21 22 23 1 C 0.132047 -0.011223 -0.027022 -0.053562 0.003788 2 C 0.000532 -0.000929 -0.023900 0.192451 -0.020542 3 C -0.008384 0.001622 0.002526 0.000439 -0.000595 4 H 0.002162 0.000079 -0.000390 -0.000129 0.000021 5 H -0.001325 0.000229 0.000525 0.000002 0.000029 6 H 0.001726 -0.000190 -0.000194 0.000176 -0.000058 7 C -0.037823 0.001298 0.004582 -0.022407 0.001633 8 H -0.000588 -0.000571 0.000636 0.015919 -0.000930 9 H -0.004919 0.003019 -0.000783 0.000275 0.000036 10 H 0.004361 0.000115 0.000245 0.000683 -0.000117 11 C 0.003257 -0.000346 0.000935 -0.026310 -0.000885 12 H 0.000003 -0.000004 -0.000315 0.004710 -0.000032 13 H -0.000142 0.000021 -0.000084 -0.001880 0.002530 14 H -0.000082 -0.000008 -0.000021 0.002286 -0.000715 15 C -0.015056 0.000747 0.005939 -0.031420 -0.005816 16 H 0.008321 -0.000173 -0.000256 0.001051 -0.000390 17 H 0.000284 0.000021 -0.000446 -0.003304 0.004298 18 H 0.000361 -0.000054 0.000267 0.006056 0.000327 19 O 7.369996 0.335832 0.315788 -0.041276 0.001324 20 H 0.335832 0.419344 -0.014186 0.000236 0.000097 21 H 0.315788 -0.014186 0.401742 0.072894 -0.003585 22 O -0.041276 0.000236 0.072894 7.961804 0.328121 23 H 0.001324 0.000097 -0.003585 0.328121 0.472228 Mulliken charges: 1 1 C 0.259492 2 C 0.274870 3 C -0.273741 4 H 0.117823 5 H 0.124127 6 H 0.108091 7 C -0.292634 8 H 0.122738 9 H 0.123015 10 H 0.114966 11 C -0.301839 12 H 0.102335 13 H 0.104961 14 H 0.110034 15 C -0.273158 16 H 0.107427 17 H 0.103089 18 H 0.092257 19 O -0.066399 20 H 0.265025 21 H 0.265103 22 O -0.406814 23 H 0.219233 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259492 2 C 0.274870 3 C 0.076299 7 C 0.068086 11 C 0.015491 15 C 0.029615 19 O 0.463729 22 O -0.187581 Electronic spatial extent (au): = 979.0200 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0741 Y= -0.0240 Z= -0.8165 Tot= 4.1552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.0968 YY= -38.5764 ZZ= -46.7018 XY= -4.0764 XZ= 2.4987 YZ= 1.8829 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.3615 YY= 0.8820 ZZ= -7.2435 XY= -4.0764 XZ= 2.4987 YZ= 1.8829 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -28.1166 YYY= -0.7756 ZZZ= 12.7313 XYY= 3.4228 XXY= 6.8033 XXZ= -5.0900 XZZ= 1.7158 YZZ= 3.5156 YYZ= -5.1723 XYZ= 0.6579 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -304.8852 YYYY= -419.4731 ZZZZ= -345.7889 XXXY= 33.5092 XXXZ= 19.7110 YYYX= 36.3402 YYYZ= 26.3189 ZZZX= 2.5595 ZZZY= 10.2690 XXYY= -133.4908 XXZZ= -118.8717 YYZZ= -123.0203 XXYZ= 4.8984 YYXZ= -3.1388 ZZXY= 14.2992 N-N= 4.584971457749D+02 E-N=-1.809451434158D+03 KE= 3.860622772613D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.325 -0.570 109.688 1.098 2.235 106.592 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000048962 0.000043101 0.000041036 2 6 -0.000008133 -0.000002366 0.000024713 3 6 -0.000156631 -0.000045183 0.000105523 4 1 -0.000331910 -0.000032579 0.000184552 5 1 -0.000097079 -0.000270236 0.000084529 6 1 -0.000065178 0.000044442 0.000065507 7 6 0.000183575 0.000094637 0.000120063 8 1 0.000231509 0.000153351 0.000066848 9 1 0.000231419 0.000153304 0.000073204 10 1 0.000209261 0.000004008 0.000228699 11 6 -0.000062482 0.000044070 -0.000209731 12 1 -0.000032624 0.000210584 -0.000394459 13 1 -0.000015117 0.000062008 -0.000111461 14 1 -0.000214060 -0.000153869 -0.000312147 15 6 0.000130447 0.000016389 0.000047131 16 1 0.000173754 -0.000071726 0.000101678 17 1 0.000225865 0.000097417 0.000028846 18 1 0.000135769 0.000088714 0.000014675 19 8 -0.000079893 0.000113112 -0.000208611 20 1 0.000188584 -0.000054141 -0.000483196 21 1 0.000342769 0.000007881 -0.000078419 22 8 0.000133908 -0.000630230 -0.000018052 23 1 -0.001074792 0.000127312 0.000629072 ------------------------------------------------------------------- Cartesian Forces: Max 0.001074792 RMS 0.000229528 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt133 Step number 1 out of a maximum of 40 Point Number: 63 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 6.29086 # OF POINTS ALONG THE PATH = 133 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.496995 0.555927 -0.012458 2 6 0 0.421038 -0.684914 -0.146180 3 6 0 -0.433639 1.278503 1.322760 4 1 0 -0.247913 2.337625 1.166235 5 1 0 -1.372248 1.176288 1.862556 6 1 0 0.353360 0.882206 1.956611 7 6 0 -0.466631 1.489627 -1.203138 8 1 0 -0.557960 0.954877 -2.144499 9 1 0 -1.264396 2.227649 -1.120304 10 1 0 0.474847 2.034541 -1.198221 11 6 0 1.872517 -0.265117 -0.341499 12 1 0 2.228348 0.307825 0.514137 13 1 0 2.491833 -1.157325 -0.423275 14 1 0 2.000652 0.328698 -1.242509 15 6 0 0.288691 -1.654149 1.029253 16 1 0 -0.747437 -1.923277 1.221947 17 1 0 0.840216 -2.564039 0.793471 18 1 0 0.715656 -1.241790 1.939966 19 8 0 -1.897211 -0.161709 -0.081459 20 1 0 -2.623145 0.437408 -0.322732 21 1 0 -1.760717 -0.850226 -0.785176 22 8 0 -0.102921 -1.316319 -1.340379 23 1 0 0.284057 -2.192311 -1.445106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549308 0.000000 3 C 1.519519 2.596780 0.000000 4 H 2.150769 3.362391 1.086615 0.000000 5 H 2.160230 3.273373 1.087573 1.760027 0.000000 6 H 2.169515 2.623390 1.085443 1.761951 1.753013 7 C 1.513418 2.575606 2.534920 2.526037 3.211978 8 H 2.169902 2.764169 3.484548 3.601261 4.094945 9 H 2.147295 3.503231 2.749472 2.504714 3.164560 10 H 2.129979 2.916354 2.784293 2.490963 3.676509 11 C 2.529223 1.523538 3.235874 3.680183 4.178996 12 H 2.786817 2.165160 2.946568 3.267596 3.941669 13 H 3.469452 2.141995 4.188112 4.716718 5.059832 14 H 2.793368 2.173598 3.661764 3.859260 4.662221 15 C 2.566497 1.529241 3.034528 4.030009 3.385925 16 H 2.780815 2.184182 3.218700 4.290444 3.226154 17 H 3.488817 2.142373 4.082644 5.034807 4.475264 18 H 2.917922 2.179200 2.837904 3.786731 3.195690 19 O 1.574918 2.377439 2.487587 3.244009 2.417647 20 H 2.151936 3.249281 2.865139 3.386676 2.624151 21 H 2.042389 2.279408 3.276587 4.032242 3.356807 22 O 2.328943 1.448902 3.732934 4.433446 4.252420 23 H 3.196144 1.994547 4.496968 5.255703 5.003143 6 7 8 9 10 6 H 0.000000 7 C 3.320446 0.000000 8 H 4.201772 1.086489 0.000000 9 H 3.727567 1.089939 1.779881 0.000000 10 H 3.360893 1.087813 1.768560 1.751665 0.000000 11 C 2.984208 3.048468 3.262884 4.081745 2.824160 12 H 2.434383 3.407139 3.905193 4.307712 2.998080 13 H 3.794286 4.045621 4.089651 5.104229 3.854449 14 H 3.640648 2.727048 2.784274 3.779086 2.289092 15 C 2.701346 3.929047 4.194823 4.701173 4.313089 16 H 3.101970 4.196165 4.433129 4.794118 4.797449 17 H 3.669676 4.703881 4.792633 5.572449 5.024666 18 H 2.154737 4.328687 4.809396 5.032182 4.543187 19 O 3.210695 2.455938 2.701202 2.681172 3.420136 20 H 3.775292 2.555941 2.802070 2.384802 3.593727 21 H 3.871439 2.706338 2.559840 3.135595 3.672906 22 O 3.988966 2.832747 2.451939 3.735929 3.403277 23 H 4.585754 3.765468 3.332107 4.694598 4.238353 11 12 13 14 15 11 C 0.000000 12 H 1.089491 0.000000 13 H 1.089162 1.759213 0.000000 14 H 1.086671 1.771465 1.766541 0.000000 15 C 2.513341 2.806592 2.685239 3.467478 0.000000 16 H 3.472466 3.786041 3.712992 4.323995 1.087714 17 H 2.763846 3.201959 2.487399 3.722869 1.089804 18 H 2.738120 2.592784 2.957507 3.774360 1.087077 19 O 3.780101 4.194691 4.513513 4.096569 2.870406 20 H 4.550260 4.924847 5.358757 4.715645 3.831613 21 H 3.706696 4.352234 4.278956 3.968239 2.852809 22 O 2.450540 3.392918 2.756648 2.672206 2.425417 23 H 2.730427 3.724189 2.643787 3.056670 2.532211 16 17 18 19 20 16 H 0.000000 17 H 1.764883 0.000000 18 H 1.766527 1.754511 0.000000 19 O 2.474666 3.745691 3.475602 0.000000 20 H 3.387793 4.716933 4.368878 0.971665 0.000000 21 H 2.491328 3.492010 3.702991 0.993933 1.617293 22 O 2.710962 2.645681 3.381758 2.477394 3.234608 23 H 2.872200 2.336390 3.542383 3.277318 4.077618 21 22 23 21 H 0.000000 22 O 1.809360 0.000000 23 H 2.533339 0.963370 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3393758 1.7470457 1.7236446 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.5866967779 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.5504662795 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.77D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000730 0.000256 -0.000029 Rot= 1.000000 -0.000033 -0.000111 0.000155 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6333627. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1453. Iteration 1 A*A^-1 deviation from orthogonality is 1.93D-15 for 1432 847. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1453. Iteration 1 A^-1*A deviation from orthogonality is 2.60D-15 for 1417 719. Error on total polarization charges = 0.00938 SCF Done: E(RB3LYP) = -388.134085726 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21051956D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27584 -19.17249 -10.30403 -10.27657 -10.19578 Alpha occ. eigenvalues -- -10.19555 -10.18437 -10.18427 -1.16857 -1.06816 Alpha occ. eigenvalues -- -0.86486 -0.79138 -0.73994 -0.71973 -0.69758 Alpha occ. eigenvalues -- -0.64717 -0.61224 -0.55008 -0.52802 -0.51113 Alpha occ. eigenvalues -- -0.49343 -0.46863 -0.44948 -0.43329 -0.42784 Alpha occ. eigenvalues -- -0.42617 -0.41718 -0.40859 -0.39939 -0.38499 Alpha occ. eigenvalues -- -0.38151 -0.36309 -0.32704 Alpha virt. eigenvalues -- -0.01985 0.01155 0.02586 0.04705 0.06087 Alpha virt. eigenvalues -- 0.06515 0.07336 0.07505 0.08516 0.09750 Alpha virt. eigenvalues -- 0.10240 0.11047 0.12026 0.12289 0.13235 Alpha virt. eigenvalues -- 0.13601 0.14375 0.14722 0.15566 0.17520 Alpha virt. eigenvalues -- 0.17558 0.19886 0.21367 0.22139 0.23620 Alpha virt. eigenvalues -- 0.24386 0.25337 0.26057 0.26990 0.28733 Alpha virt. eigenvalues -- 0.29376 0.30906 0.32624 0.34734 0.36077 Alpha virt. eigenvalues -- 0.36164 0.37217 0.38082 0.38579 0.38904 Alpha virt. eigenvalues -- 0.39516 0.40253 0.40727 0.41559 0.42050 Alpha virt. eigenvalues -- 0.42853 0.43232 0.43827 0.44295 0.45241 Alpha virt. eigenvalues -- 0.45625 0.46242 0.47292 0.48096 0.49606 Alpha virt. eigenvalues -- 0.50264 0.50704 0.53052 0.54729 0.55010 Alpha virt. eigenvalues -- 0.56579 0.57242 0.60070 0.63774 0.65267 Alpha virt. eigenvalues -- 0.66183 0.67113 0.68652 0.69489 0.71428 Alpha virt. eigenvalues -- 0.72983 0.75825 0.78648 0.78937 0.81551 Alpha virt. eigenvalues -- 0.82849 0.83287 0.84804 0.87528 0.88414 Alpha virt. eigenvalues -- 0.89399 0.90557 0.91757 0.92215 0.93266 Alpha virt. eigenvalues -- 0.94109 0.95907 0.96276 0.97547 0.98744 Alpha virt. eigenvalues -- 0.99504 1.01727 1.01835 1.02130 1.03681 Alpha virt. eigenvalues -- 1.05265 1.06431 1.07960 1.08616 1.10230 Alpha virt. eigenvalues -- 1.10361 1.13025 1.14219 1.14905 1.17080 Alpha virt. eigenvalues -- 1.18440 1.19936 1.20511 1.22146 1.23086 Alpha virt. eigenvalues -- 1.25011 1.25917 1.27567 1.28041 1.29449 Alpha virt. eigenvalues -- 1.31116 1.31933 1.33104 1.34571 1.34776 Alpha virt. eigenvalues -- 1.37166 1.39312 1.39449 1.40255 1.41723 Alpha virt. eigenvalues -- 1.43017 1.44507 1.45906 1.47718 1.48576 Alpha virt. eigenvalues -- 1.49346 1.50044 1.51006 1.51672 1.52429 Alpha virt. eigenvalues -- 1.53267 1.54632 1.56343 1.56461 1.57711 Alpha virt. eigenvalues -- 1.59116 1.60649 1.62585 1.63337 1.66055 Alpha virt. eigenvalues -- 1.66540 1.68779 1.71099 1.75457 1.77915 Alpha virt. eigenvalues -- 1.82818 1.83774 1.85937 1.86791 1.88272 Alpha virt. eigenvalues -- 1.90979 1.92958 1.95306 1.98261 2.00017 Alpha virt. eigenvalues -- 2.03971 2.04984 2.05650 2.07144 2.09023 Alpha virt. eigenvalues -- 2.14139 2.17159 2.19586 2.21218 2.24321 Alpha virt. eigenvalues -- 2.26340 2.28165 2.29522 2.40950 2.41998 Alpha virt. eigenvalues -- 2.45500 2.46790 2.47603 2.48059 2.50701 Alpha virt. eigenvalues -- 2.51990 2.53940 2.54419 2.56116 2.58354 Alpha virt. eigenvalues -- 2.61325 2.63754 2.66164 2.66828 2.68548 Alpha virt. eigenvalues -- 2.70821 2.73375 2.74755 2.76284 2.76892 Alpha virt. eigenvalues -- 2.77796 2.78978 2.80175 2.81359 2.82965 Alpha virt. eigenvalues -- 2.83474 2.84813 2.86571 2.88134 2.88902 Alpha virt. eigenvalues -- 2.90822 2.91964 2.92861 2.93498 2.93885 Alpha virt. eigenvalues -- 2.96431 2.99386 2.99723 3.01157 3.01805 Alpha virt. eigenvalues -- 3.03638 3.04192 3.05843 3.07369 3.08075 Alpha virt. eigenvalues -- 3.09109 3.11114 3.12243 3.12560 3.14439 Alpha virt. eigenvalues -- 3.18153 3.18862 3.20159 3.21004 3.21665 Alpha virt. eigenvalues -- 3.24698 3.25300 3.26947 3.27431 3.29980 Alpha virt. eigenvalues -- 3.30408 3.31443 3.32675 3.33604 3.33988 Alpha virt. eigenvalues -- 3.35398 3.36127 3.37559 3.38859 3.38949 Alpha virt. eigenvalues -- 3.41640 3.42911 3.43337 3.43921 3.44624 Alpha virt. eigenvalues -- 3.45945 3.47901 3.48807 3.50134 3.50932 Alpha virt. eigenvalues -- 3.52235 3.54252 3.55189 3.55997 3.58080 Alpha virt. eigenvalues -- 3.59085 3.60392 3.62806 3.64383 3.66257 Alpha virt. eigenvalues -- 3.67458 3.69307 3.70317 3.71408 3.72890 Alpha virt. eigenvalues -- 3.73882 3.74919 3.77311 3.80889 3.81191 Alpha virt. eigenvalues -- 3.83266 3.84146 3.86583 3.87757 3.88895 Alpha virt. eigenvalues -- 3.90861 3.92887 3.93749 3.94605 3.95457 Alpha virt. eigenvalues -- 3.95789 3.97554 3.99042 4.00245 4.01453 Alpha virt. eigenvalues -- 4.01696 4.03638 4.04333 4.05822 4.06731 Alpha virt. eigenvalues -- 4.07428 4.08453 4.09337 4.10807 4.11870 Alpha virt. eigenvalues -- 4.13800 4.14868 4.15214 4.15951 4.16217 Alpha virt. eigenvalues -- 4.20184 4.20673 4.21366 4.21658 4.22693 Alpha virt. eigenvalues -- 4.24356 4.24404 4.27228 4.27966 4.28798 Alpha virt. eigenvalues -- 4.29654 4.32981 4.34012 4.34277 4.35795 Alpha virt. eigenvalues -- 4.37059 4.41425 4.43113 4.45557 4.46844 Alpha virt. eigenvalues -- 4.47306 4.49429 4.53368 4.53857 4.56239 Alpha virt. eigenvalues -- 4.57468 4.60852 4.61361 4.62254 4.63435 Alpha virt. eigenvalues -- 4.65970 4.66472 4.67729 4.68470 4.69692 Alpha virt. eigenvalues -- 4.72664 4.73526 4.75291 4.76666 4.78710 Alpha virt. eigenvalues -- 4.79426 4.80642 4.82134 4.84838 4.85898 Alpha virt. eigenvalues -- 4.95134 4.98004 4.99272 5.01809 5.05810 Alpha virt. eigenvalues -- 5.08389 5.09483 5.11438 5.12204 5.14345 Alpha virt. eigenvalues -- 5.15141 5.17139 5.19699 5.22490 5.23908 Alpha virt. eigenvalues -- 5.25234 5.26441 5.27848 5.29210 5.30659 Alpha virt. eigenvalues -- 5.33751 5.34923 5.36106 5.37398 5.39007 Alpha virt. eigenvalues -- 5.39944 5.42164 5.42915 5.44193 5.45975 Alpha virt. eigenvalues -- 5.47093 5.49786 5.52432 5.53592 5.57549 Alpha virt. eigenvalues -- 5.59311 5.62707 5.64895 5.64997 5.65422 Alpha virt. eigenvalues -- 5.69819 5.70723 5.73605 5.73946 5.77419 Alpha virt. eigenvalues -- 5.79161 5.90957 6.02199 6.05720 6.38506 Alpha virt. eigenvalues -- 6.48585 6.55303 6.64758 6.67926 6.69291 Alpha virt. eigenvalues -- 6.70347 6.79240 6.84014 6.90355 6.94539 Alpha virt. eigenvalues -- 7.07116 7.19288 7.26073 7.37434 7.44466 Alpha virt. eigenvalues -- 7.49333 7.79873 22.60191 22.71863 23.57699 Alpha virt. eigenvalues -- 23.63196 23.72412 23.77878 44.15399 44.33269 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.124703 0.273340 0.268202 -0.036509 -0.018959 -0.053783 2 C 0.273340 4.899649 -0.029384 0.001922 -0.000465 0.008406 3 C 0.268202 -0.029384 4.865668 0.420076 0.391566 0.429076 4 H -0.036509 0.001922 0.420076 0.541656 -0.014414 -0.022619 5 H -0.018959 -0.000465 0.391566 -0.014414 0.529950 -0.015140 6 H -0.053783 0.008406 0.429076 -0.022619 -0.015140 0.551056 7 C 0.332215 -0.032112 -0.045070 -0.009390 0.002488 0.003018 8 H -0.022101 -0.014451 0.008133 0.000354 -0.000401 -0.000223 9 H -0.032575 0.009863 -0.011810 0.000784 0.000334 0.000114 10 H -0.037668 -0.010089 -0.001887 -0.001449 0.000176 -0.000016 11 C -0.053654 0.329324 -0.001017 -0.000099 0.000334 -0.002634 12 H 0.002344 -0.043117 -0.000455 -0.000167 0.000078 -0.000037 13 H 0.009724 -0.028865 -0.000314 0.000026 0.000004 -0.000076 14 H -0.011357 -0.031984 0.000138 -0.000009 -0.000055 0.000238 15 C -0.037834 0.337364 -0.009543 0.000284 0.000575 -0.007519 16 H -0.013384 -0.021200 -0.000247 -0.000049 0.000103 0.000454 17 H 0.010826 -0.035863 0.000158 0.000009 0.000008 0.000056 18 H -0.007726 -0.032711 -0.004102 0.000219 -0.000028 -0.000049 19 O 0.133858 0.000405 -0.008941 0.002147 -0.001244 0.001775 20 H -0.011395 -0.000891 0.001756 0.000079 0.000196 -0.000192 21 H -0.027757 -0.024394 0.002504 -0.000394 0.000514 -0.000191 22 O -0.053634 0.192324 0.000385 -0.000129 0.000005 0.000179 23 H 0.003747 -0.020616 -0.000593 0.000021 0.000029 -0.000059 7 8 9 10 11 12 1 C 0.332215 -0.022101 -0.032575 -0.037668 -0.053654 0.002344 2 C -0.032112 -0.014451 0.009863 -0.010089 0.329324 -0.043117 3 C -0.045070 0.008133 -0.011810 -0.001887 -0.001017 -0.000455 4 H -0.009390 0.000354 0.000784 -0.001449 -0.000099 -0.000167 5 H 0.002488 -0.000401 0.000334 0.000176 0.000334 0.000078 6 H 0.003018 -0.000223 0.000114 -0.000016 -0.002634 -0.000037 7 C 4.867902 0.406442 0.417164 0.403442 -0.000793 -0.001019 8 H 0.406442 0.516642 -0.017654 -0.014909 -0.000301 0.000243 9 H 0.417164 -0.017654 0.531409 -0.017987 -0.000154 -0.000051 10 H 0.403442 -0.014909 -0.017987 0.562774 0.000659 -0.000004 11 C -0.000793 -0.000301 -0.000154 0.000659 4.880191 0.412764 12 H -0.001019 0.000243 -0.000051 -0.000004 0.412764 0.564133 13 H 0.000392 -0.000226 0.000022 0.000070 0.402006 -0.017830 14 H -0.000586 0.000973 0.000253 -0.003502 0.415681 -0.015609 15 C 0.002261 0.000438 -0.000361 0.000008 -0.048154 -0.008597 16 H 0.000104 -0.000009 -0.000030 -0.000036 0.008390 -0.000167 17 H -0.000385 -0.000035 0.000019 -0.000012 -0.012628 0.000703 18 H 0.000224 -0.000111 -0.000012 -0.000042 -0.005542 -0.000149 19 O -0.038258 -0.000534 -0.004903 0.004361 0.003269 0.000004 20 H 0.001228 -0.000557 0.003047 0.000118 -0.000351 -0.000005 21 H 0.004865 0.000617 -0.000784 0.000242 0.000980 -0.000322 22 O -0.022285 0.015669 0.000247 0.000693 -0.025836 0.004657 23 H 0.001599 -0.000901 0.000036 -0.000115 -0.000704 -0.000046 13 14 15 16 17 18 1 C 0.009724 -0.011357 -0.037834 -0.013384 0.010826 -0.007726 2 C -0.028865 -0.031984 0.337364 -0.021200 -0.035863 -0.032711 3 C -0.000314 0.000138 -0.009543 -0.000247 0.000158 -0.004102 4 H 0.000026 -0.000009 0.000284 -0.000049 0.000009 0.000219 5 H 0.000004 -0.000055 0.000575 0.000103 0.000008 -0.000028 6 H -0.000076 0.000238 -0.007519 0.000454 0.000056 -0.000049 7 C 0.000392 -0.000586 0.002261 0.000104 -0.000385 0.000224 8 H -0.000226 0.000973 0.000438 -0.000009 -0.000035 -0.000111 9 H 0.000022 0.000253 -0.000361 -0.000030 0.000019 -0.000012 10 H 0.000070 -0.003502 0.000008 -0.000036 -0.000012 -0.000042 11 C 0.402006 0.415681 -0.048154 0.008390 -0.012628 -0.005542 12 H -0.017830 -0.015609 -0.008597 -0.000167 0.000703 -0.000149 13 H 0.558244 -0.021854 -0.010264 0.000053 0.003337 0.000127 14 H -0.021854 0.549196 0.007897 -0.000353 -0.000058 -0.000334 15 C -0.010264 0.007897 4.866404 0.403646 0.413150 0.409029 16 H 0.000053 -0.000353 0.403646 0.541322 -0.019055 -0.016108 17 H 0.003337 -0.000058 0.413150 -0.019055 0.555178 -0.019469 18 H 0.000127 -0.000334 0.409029 -0.016108 -0.019469 0.577398 19 O -0.000143 -0.000080 -0.014829 0.008217 0.000274 0.000343 20 H 0.000021 -0.000007 0.000728 -0.000179 0.000021 -0.000053 21 H -0.000088 -0.000019 0.006104 -0.000214 -0.000466 0.000259 22 O -0.001787 0.002244 -0.031999 0.001101 -0.003442 0.006048 23 H 0.002430 -0.000707 -0.005771 -0.000389 0.004374 0.000340 19 20 21 22 23 1 C 0.133858 -0.011395 -0.027757 -0.053634 0.003747 2 C 0.000405 -0.000891 -0.024394 0.192324 -0.020616 3 C -0.008941 0.001756 0.002504 0.000385 -0.000593 4 H 0.002147 0.000079 -0.000394 -0.000129 0.000021 5 H -0.001244 0.000196 0.000514 0.000005 0.000029 6 H 0.001775 -0.000192 -0.000191 0.000179 -0.000059 7 C -0.038258 0.001228 0.004865 -0.022285 0.001599 8 H -0.000534 -0.000557 0.000617 0.015669 -0.000901 9 H -0.004903 0.003047 -0.000784 0.000247 0.000036 10 H 0.004361 0.000118 0.000242 0.000693 -0.000115 11 C 0.003269 -0.000351 0.000980 -0.025836 -0.000704 12 H 0.000004 -0.000005 -0.000322 0.004657 -0.000046 13 H -0.000143 0.000021 -0.000088 -0.001787 0.002430 14 H -0.000080 -0.000007 -0.000019 0.002244 -0.000707 15 C -0.014829 0.000728 0.006104 -0.031999 -0.005771 16 H 0.008217 -0.000179 -0.000214 0.001101 -0.000389 17 H 0.000274 0.000021 -0.000466 -0.003442 0.004374 18 H 0.000343 -0.000053 0.000259 0.006048 0.000340 19 O 7.372459 0.335767 0.315027 -0.042754 0.001390 20 H 0.335767 0.419223 -0.014034 0.000298 0.000097 21 H 0.315027 -0.014034 0.400746 0.075454 -0.003728 22 O -0.042754 0.000298 0.075454 7.959969 0.328270 23 H 0.001390 0.000097 -0.003728 0.328270 0.471165 Mulliken charges: 1 1 C 0.259378 2 C 0.273545 3 C -0.274298 4 H 0.117650 5 H 0.124342 6 H 0.108166 7 C -0.293446 8 H 0.122904 9 H 0.123029 10 H 0.115170 11 C -0.301733 12 H 0.102645 13 H 0.104991 14 H 0.109894 15 C -0.273018 16 H 0.108029 17 H 0.103298 18 H 0.092447 19 O -0.067610 20 H 0.265085 21 H 0.265080 22 O -0.405676 23 H 0.220128 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259378 2 C 0.273545 3 C 0.075861 7 C 0.067656 11 C 0.015797 15 C 0.030756 19 O 0.462555 22 O -0.185548 Electronic spatial extent (au): = 978.8958 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0617 Y= -0.0558 Z= -0.8201 Tot= 4.1441 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2564 YY= -38.4531 ZZ= -46.7244 XY= -4.0166 XZ= 2.6070 YZ= 1.8301 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2216 YY= 1.0249 ZZ= -7.2464 XY= -4.0166 XZ= 2.6070 YZ= 1.8301 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.6590 YYY= -1.2420 ZZZ= 12.8726 XYY= 3.2803 XXY= 6.8979 XXZ= -5.1901 XZZ= 1.5823 YZZ= 3.6094 YYZ= -5.1805 XYZ= 0.5668 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -305.4945 YYYY= -418.4879 ZZZZ= -346.0478 XXXY= 33.3585 XXXZ= 20.3060 YYYX= 36.5952 YYYZ= 26.4672 ZZZX= 2.8791 ZZZY= 9.7942 XXYY= -133.6557 XXZZ= -118.7315 YYZZ= -123.2828 XXYZ= 4.5849 YYXZ= -2.6964 ZZXY= 14.5287 N-N= 4.585504662795D+02 E-N=-1.809549776506D+03 KE= 3.860624363755D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.298 -0.563 109.737 1.133 2.224 106.558 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047131 0.000044147 0.000031033 2 6 -0.000007795 0.000002605 0.000022655 3 6 -0.000155722 -0.000042569 0.000103384 4 1 -0.000358226 -0.000048093 0.000179646 5 1 -0.000058625 -0.000303332 0.000088566 6 1 -0.000038052 0.000062448 0.000029099 7 6 0.000165886 0.000093759 0.000112803 8 1 0.000226571 0.000163292 0.000061126 9 1 0.000191045 0.000140199 0.000071305 10 1 0.000180442 0.000030579 0.000228951 11 6 -0.000050758 0.000029658 -0.000199104 12 1 -0.000021301 0.000179930 -0.000379305 13 1 -0.000021701 0.000034329 -0.000094204 14 1 -0.000183438 -0.000174364 -0.000293493 15 6 0.000119078 0.000036002 0.000049700 16 1 0.000150328 -0.000030788 0.000116211 17 1 0.000182830 0.000085516 0.000042061 18 1 0.000137935 0.000098685 0.000009546 19 8 -0.000084154 0.000110449 -0.000209879 20 1 0.000195145 -0.000063409 -0.000453132 21 1 0.000310719 0.000006194 -0.000072013 22 8 0.000131455 -0.000622668 -0.000013288 23 1 -0.000964530 0.000167433 0.000568335 ------------------------------------------------------------------- Cartesian Forces: Max 0.000964530 RMS 0.000215310 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt134 Step number 1 out of a maximum of 40 Point Number: 64 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 6.39070 # OF POINTS ALONG THE PATH = 134 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.497841 0.556570 -0.011212 2 6 0 0.420265 -0.684869 -0.145536 3 6 0 -0.438198 1.276289 1.325844 4 1 0 -0.261042 2.337350 1.172305 5 1 0 -1.375187 1.164648 1.866639 6 1 0 0.353040 0.884506 1.957346 7 6 0 -0.461142 1.493008 -1.199633 8 1 0 -0.549933 0.960653 -2.142693 9 1 0 -1.257809 2.232343 -1.117973 10 1 0 0.481302 2.036151 -1.189988 11 6 0 1.870537 -0.265156 -0.348490 12 1 0 2.228167 0.314509 0.501916 13 1 0 2.490991 -1.156816 -0.426441 14 1 0 1.994521 0.322794 -1.253902 15 6 0 0.292601 -1.652570 1.031234 16 1 0 -0.742569 -1.923812 1.226441 17 1 0 0.846098 -2.561302 0.795303 18 1 0 0.720726 -1.238131 1.940414 19 8 0 -1.896801 -0.160000 -0.087397 20 1 0 -2.619927 0.438042 -0.339483 21 1 0 -1.750164 -0.851004 -0.788601 22 8 0 -0.108681 -1.319298 -1.337000 23 1 0 0.261047 -2.203903 -1.429092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549881 0.000000 3 C 1.519629 2.597703 0.000000 4 H 2.151270 3.366703 1.086650 0.000000 5 H 2.160051 3.270048 1.087599 1.760298 0.000000 6 H 2.169507 2.624799 1.085517 1.761857 1.753133 7 C 1.513475 2.575101 2.534862 2.525676 3.216414 8 H 2.170071 2.763632 3.484661 3.601106 4.098464 9 H 2.147251 3.503098 2.749189 2.499989 3.172012 10 H 2.130115 2.915228 2.784292 2.494438 3.680902 11 C 2.529467 1.523364 3.241868 3.691813 4.181610 12 H 2.784424 2.164824 2.951844 3.276808 3.945804 13 H 3.470047 2.142323 4.191736 4.726401 5.059125 14 H 2.794781 2.173049 3.671834 3.877175 4.669200 15 C 2.567449 1.528899 3.032999 4.030618 3.378778 16 H 2.782799 2.183914 3.216080 4.288624 3.216931 17 H 3.489666 2.141848 4.081421 5.036336 4.468174 18 H 2.917996 2.178891 2.836038 3.786545 3.189301 19 O 1.573648 2.376481 2.487508 3.240264 2.417650 20 H 2.150595 3.246739 2.869828 3.384850 2.635206 21 H 2.038115 2.269779 3.273761 4.028429 3.354663 22 O 2.329816 1.449783 3.733148 4.437443 4.247038 23 H 3.194762 1.995077 4.493368 5.259546 4.988612 6 7 8 9 10 6 H 0.000000 7 C 3.316577 0.000000 8 H 4.198986 1.086577 0.000000 9 H 3.724122 1.089937 1.779982 0.000000 10 H 3.353871 1.087795 1.768556 1.751623 0.000000 11 C 2.990218 3.041761 3.252760 4.076291 2.816755 12 H 2.441163 3.393599 3.889640 4.295830 2.979619 13 H 3.797403 4.041594 4.083677 5.100796 3.849272 14 H 3.649945 2.720777 2.769668 3.773924 2.286812 15 C 2.701498 3.929320 4.196738 4.702703 4.310000 16 H 3.101811 4.199963 4.439404 4.799518 4.797738 17 H 3.669747 4.703836 4.794256 5.573696 5.021059 18 H 2.154314 4.326179 4.808429 5.031155 4.536261 19 O 3.214615 2.455732 2.700771 2.682108 3.419672 20 H 3.783290 2.552090 2.794560 2.383470 3.590951 21 H 3.869843 2.706459 2.560512 3.139734 3.670996 22 O 3.990320 2.837634 2.458052 3.739335 3.410093 23 H 4.584179 3.773773 3.343849 4.699361 4.252498 11 12 13 14 15 11 C 0.000000 12 H 1.089541 0.000000 13 H 1.089081 1.759465 0.000000 14 H 1.086659 1.771315 1.766471 0.000000 15 C 2.513651 2.809981 2.683935 3.467051 0.000000 16 H 3.472732 3.789497 3.711631 4.323309 1.087775 17 H 2.762251 3.204135 2.484132 3.719695 1.089870 18 H 2.740042 2.598528 2.956764 3.776599 1.087042 19 O 3.777839 4.193783 4.512352 4.090992 2.876210 20 H 4.545199 4.922117 5.354682 4.705590 3.838274 21 H 3.694102 4.341771 4.267561 3.951832 2.850824 22 O 2.450647 3.392904 2.759314 2.669613 2.425001 23 H 2.741697 3.733732 2.659766 3.069173 2.521541 16 17 18 19 20 16 H 0.000000 17 H 1.765258 0.000000 18 H 1.766677 1.754360 0.000000 19 O 2.483839 3.750854 3.482217 0.000000 20 H 3.399257 4.721985 4.378065 0.971655 0.000000 21 H 2.495307 3.489190 3.701715 0.995328 1.618590 22 O 2.708963 2.645920 3.381708 2.470396 3.223297 23 H 2.852639 2.327650 3.535194 3.260981 4.057972 21 22 23 21 H 0.000000 22 O 1.792905 0.000000 23 H 2.507097 0.963174 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3396242 1.7473213 1.7237894 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.6349906916 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.5987533872 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.78D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000783 0.000149 -0.000055 Rot= 1.000000 -0.000011 -0.000095 0.000163 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6368547. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1443. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 1430 721. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 1443. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 1306 484. Error on total polarization charges = 0.00937 SCF Done: E(RB3LYP) = -388.134235304 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20660032D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.65D-02 5.83D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 9.83D-03 1.50D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.10D-04 1.21D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.66D-07 7.28D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 9.12D-10 2.89D-06. 49 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 8.96D-13 7.68D-08. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 9.21D-16 3.07D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 386 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27536 -19.17329 -10.30391 -10.27683 -10.19584 Alpha occ. eigenvalues -- -10.19546 -10.18465 -10.18427 -1.16833 -1.06867 Alpha occ. eigenvalues -- -0.86485 -0.79146 -0.74008 -0.71961 -0.69792 Alpha occ. eigenvalues -- -0.64653 -0.61228 -0.55022 -0.52833 -0.51092 Alpha occ. eigenvalues -- -0.49333 -0.46865 -0.45035 -0.43315 -0.42770 Alpha occ. eigenvalues -- -0.42626 -0.41714 -0.40860 -0.39940 -0.38530 Alpha occ. eigenvalues -- -0.38158 -0.36318 -0.32786 Alpha virt. eigenvalues -- -0.01947 0.01197 0.02587 0.04705 0.06091 Alpha virt. eigenvalues -- 0.06520 0.07373 0.07512 0.08500 0.09735 Alpha virt. eigenvalues -- 0.10269 0.11018 0.12011 0.12282 0.13167 Alpha virt. eigenvalues -- 0.13606 0.14354 0.14723 0.15592 0.17508 Alpha virt. eigenvalues -- 0.17564 0.19905 0.21371 0.22208 0.23559 Alpha virt. eigenvalues -- 0.24385 0.25335 0.26056 0.26965 0.28736 Alpha virt. eigenvalues -- 0.29414 0.30890 0.32618 0.34730 0.36063 Alpha virt. eigenvalues -- 0.36180 0.37203 0.38087 0.38557 0.38893 Alpha virt. eigenvalues -- 0.39529 0.40241 0.40704 0.41542 0.42023 Alpha virt. eigenvalues -- 0.42842 0.43208 0.43801 0.44265 0.45198 Alpha virt. eigenvalues -- 0.45645 0.46199 0.47253 0.48052 0.49588 Alpha virt. eigenvalues -- 0.50243 0.50697 0.53042 0.54725 0.55014 Alpha virt. eigenvalues -- 0.56756 0.57292 0.60100 0.63766 0.65295 Alpha virt. eigenvalues -- 0.66114 0.67101 0.68612 0.69387 0.71380 Alpha virt. eigenvalues -- 0.72924 0.75774 0.78737 0.78912 0.81524 Alpha virt. eigenvalues -- 0.82955 0.83409 0.84839 0.87510 0.88444 Alpha virt. eigenvalues -- 0.89363 0.90467 0.91739 0.92233 0.93352 Alpha virt. eigenvalues -- 0.94038 0.95884 0.96250 0.97479 0.98721 Alpha virt. eigenvalues -- 0.99514 1.01772 1.01862 1.02264 1.03670 Alpha virt. eigenvalues -- 1.05337 1.06496 1.08002 1.08607 1.10146 Alpha virt. eigenvalues -- 1.10355 1.12961 1.14220 1.15032 1.16987 Alpha virt. eigenvalues -- 1.18431 1.19999 1.20575 1.22123 1.23059 Alpha virt. eigenvalues -- 1.25089 1.25902 1.27456 1.28040 1.29518 Alpha virt. eigenvalues -- 1.31085 1.32074 1.32983 1.34517 1.34867 Alpha virt. eigenvalues -- 1.37268 1.39304 1.39454 1.40358 1.41620 Alpha virt. eigenvalues -- 1.42995 1.44443 1.45838 1.47734 1.48575 Alpha virt. eigenvalues -- 1.49367 1.50101 1.50922 1.51733 1.52461 Alpha virt. eigenvalues -- 1.53281 1.54679 1.56331 1.56654 1.57662 Alpha virt. eigenvalues -- 1.59085 1.60660 1.62446 1.63442 1.66135 Alpha virt. eigenvalues -- 1.66491 1.68778 1.71011 1.75351 1.78127 Alpha virt. eigenvalues -- 1.82620 1.83617 1.85913 1.86784 1.88211 Alpha virt. eigenvalues -- 1.90854 1.93048 1.95248 1.98222 2.00018 Alpha virt. eigenvalues -- 2.03946 2.05059 2.05639 2.07249 2.08995 Alpha virt. eigenvalues -- 2.13854 2.17260 2.19522 2.21121 2.24325 Alpha virt. eigenvalues -- 2.26348 2.28200 2.29423 2.40942 2.41997 Alpha virt. eigenvalues -- 2.45547 2.46891 2.47589 2.48056 2.50710 Alpha virt. eigenvalues -- 2.51744 2.53861 2.54338 2.55990 2.58510 Alpha virt. eigenvalues -- 2.61346 2.63888 2.66291 2.66770 2.68730 Alpha virt. eigenvalues -- 2.70825 2.73346 2.74660 2.76298 2.76865 Alpha virt. eigenvalues -- 2.77759 2.78945 2.80176 2.81291 2.82872 Alpha virt. eigenvalues -- 2.83515 2.84625 2.86606 2.88096 2.88789 Alpha virt. eigenvalues -- 2.90733 2.91854 2.92665 2.93412 2.94121 Alpha virt. eigenvalues -- 2.96436 2.99304 2.99730 3.01131 3.01853 Alpha virt. eigenvalues -- 3.03606 3.04119 3.05755 3.07494 3.07999 Alpha virt. eigenvalues -- 3.09081 3.11127 3.12205 3.12362 3.14402 Alpha virt. eigenvalues -- 3.17948 3.19107 3.20237 3.21133 3.21582 Alpha virt. eigenvalues -- 3.24685 3.25253 3.26854 3.27425 3.29989 Alpha virt. eigenvalues -- 3.30500 3.31454 3.32699 3.33662 3.34101 Alpha virt. eigenvalues -- 3.35430 3.36321 3.37654 3.38968 3.39038 Alpha virt. eigenvalues -- 3.41680 3.42929 3.43454 3.44167 3.44683 Alpha virt. eigenvalues -- 3.45973 3.47950 3.48747 3.50085 3.50905 Alpha virt. eigenvalues -- 3.52406 3.54318 3.55353 3.56026 3.58180 Alpha virt. eigenvalues -- 3.59115 3.60386 3.62870 3.64434 3.66254 Alpha virt. eigenvalues -- 3.67381 3.69264 3.70347 3.71569 3.73042 Alpha virt. eigenvalues -- 3.73918 3.75098 3.77181 3.81059 3.81395 Alpha virt. eigenvalues -- 3.83241 3.84149 3.86641 3.87857 3.88969 Alpha virt. eigenvalues -- 3.90883 3.92936 3.93838 3.94616 3.95600 Alpha virt. eigenvalues -- 3.95708 3.97527 3.98985 4.00338 4.01434 Alpha virt. eigenvalues -- 4.01812 4.03507 4.04320 4.05751 4.06706 Alpha virt. eigenvalues -- 4.07498 4.08538 4.09358 4.10722 4.11875 Alpha virt. eigenvalues -- 4.13788 4.14977 4.15255 4.15896 4.16305 Alpha virt. eigenvalues -- 4.20204 4.20815 4.21332 4.21545 4.22798 Alpha virt. eigenvalues -- 4.24285 4.24736 4.27412 4.28001 4.28965 Alpha virt. eigenvalues -- 4.29632 4.32960 4.34065 4.34312 4.35909 Alpha virt. eigenvalues -- 4.37080 4.41412 4.43184 4.45860 4.46734 Alpha virt. eigenvalues -- 4.47372 4.49235 4.53488 4.53954 4.56265 Alpha virt. eigenvalues -- 4.57489 4.60778 4.61416 4.62209 4.63387 Alpha virt. eigenvalues -- 4.65959 4.66507 4.67739 4.68473 4.69715 Alpha virt. eigenvalues -- 4.72629 4.73608 4.75186 4.76588 4.78864 Alpha virt. eigenvalues -- 4.79400 4.80709 4.82279 4.84650 4.85877 Alpha virt. eigenvalues -- 4.95179 4.97988 4.99297 5.01811 5.05951 Alpha virt. eigenvalues -- 5.08393 5.09434 5.11392 5.12259 5.14425 Alpha virt. eigenvalues -- 5.15309 5.17125 5.19721 5.22522 5.23870 Alpha virt. eigenvalues -- 5.25249 5.26429 5.27835 5.29242 5.30617 Alpha virt. eigenvalues -- 5.33715 5.34878 5.36014 5.37369 5.38975 Alpha virt. eigenvalues -- 5.39859 5.42400 5.42828 5.44163 5.45756 Alpha virt. eigenvalues -- 5.47136 5.49838 5.52424 5.53587 5.57522 Alpha virt. eigenvalues -- 5.59380 5.62810 5.64931 5.65006 5.65416 Alpha virt. eigenvalues -- 5.69736 5.70694 5.73618 5.73944 5.77338 Alpha virt. eigenvalues -- 5.79146 5.91008 6.02304 6.05603 6.38203 Alpha virt. eigenvalues -- 6.48752 6.55389 6.64450 6.67995 6.69219 Alpha virt. eigenvalues -- 6.70093 6.79822 6.84910 6.90304 6.94463 Alpha virt. eigenvalues -- 7.07255 7.19504 7.26275 7.37246 7.44246 Alpha virt. eigenvalues -- 7.49535 7.79822 22.60191 22.71624 23.57685 Alpha virt. eigenvalues -- 23.63258 23.72361 23.77944 44.15292 44.33263 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127988 0.271476 0.268228 -0.036415 -0.019054 -0.053898 2 C 0.271476 4.903415 -0.029532 0.002070 -0.000645 0.008557 3 C 0.268228 -0.029532 4.867213 0.419897 0.391661 0.428821 4 H -0.036415 0.002070 0.419897 0.541906 -0.014542 -0.022535 5 H -0.019054 -0.000645 0.391661 -0.014542 0.529722 -0.015096 6 H -0.053898 0.008557 0.428821 -0.022535 -0.015096 0.551117 7 C 0.330619 -0.031521 -0.045183 -0.009451 0.002694 0.002886 8 H -0.021938 -0.014330 0.008147 0.000358 -0.000401 -0.000224 9 H -0.032417 0.009844 -0.011921 0.000833 0.000322 0.000121 10 H -0.037572 -0.010341 -0.001735 -0.001474 0.000165 -0.000016 11 C -0.054266 0.329003 -0.001159 -0.000116 0.000336 -0.002518 12 H 0.003021 -0.043553 -0.000384 -0.000158 0.000076 -0.000014 13 H 0.009685 -0.029034 -0.000314 0.000026 0.000004 -0.000078 14 H -0.011718 -0.031469 0.000176 -0.000010 -0.000054 0.000227 15 C -0.038127 0.337170 -0.009441 0.000273 0.000612 -0.007627 16 H -0.013270 -0.021045 -0.000299 -0.000048 0.000101 0.000459 17 H 0.010895 -0.036343 0.000152 0.000009 0.000008 0.000058 18 H -0.007944 -0.032273 -0.004067 0.000215 -0.000040 -0.000059 19 O 0.135631 0.000286 -0.009501 0.002126 -0.001162 0.001830 20 H -0.011576 -0.000859 0.001892 0.000080 0.000160 -0.000194 21 H -0.028419 -0.024862 0.002484 -0.000399 0.000504 -0.000189 22 O -0.053744 0.192431 0.000335 -0.000129 0.000009 0.000182 23 H 0.003713 -0.020721 -0.000590 0.000020 0.000030 -0.000059 7 8 9 10 11 12 1 C 0.330619 -0.021938 -0.032417 -0.037572 -0.054266 0.003021 2 C -0.031521 -0.014330 0.009844 -0.010341 0.329003 -0.043553 3 C -0.045183 0.008147 -0.011921 -0.001735 -0.001159 -0.000384 4 H -0.009451 0.000358 0.000833 -0.001474 -0.000116 -0.000158 5 H 0.002694 -0.000401 0.000322 0.000165 0.000336 0.000076 6 H 0.002886 -0.000224 0.000121 -0.000016 -0.002518 -0.000014 7 C 4.869620 0.406290 0.417055 0.403544 -0.000432 -0.001297 8 H 0.406290 0.516710 -0.017693 -0.014888 -0.000452 0.000263 9 H 0.417055 -0.017693 0.531476 -0.017971 -0.000154 -0.000053 10 H 0.403544 -0.014888 -0.017971 0.562509 0.000694 0.000004 11 C -0.000432 -0.000452 -0.000154 0.000694 4.880186 0.412871 12 H -0.001297 0.000263 -0.000053 0.000004 0.412871 0.563680 13 H 0.000399 -0.000226 0.000022 0.000073 0.402221 -0.017755 14 H -0.000493 0.000966 0.000259 -0.003616 0.415528 -0.015655 15 C 0.002353 0.000417 -0.000361 0.000001 -0.048356 -0.008648 16 H 0.000100 -0.000009 -0.000029 -0.000035 0.008432 -0.000172 17 H -0.000393 -0.000034 0.000018 -0.000011 -0.012715 0.000717 18 H 0.000256 -0.000110 -0.000011 -0.000043 -0.005442 -0.000103 19 O -0.038677 -0.000480 -0.004898 0.004361 0.003275 0.000004 20 H 0.001165 -0.000545 0.003075 0.000121 -0.000355 -0.000005 21 H 0.005143 0.000597 -0.000784 0.000238 0.001026 -0.000329 22 O -0.022074 0.015418 0.000219 0.000701 -0.025445 0.004608 23 H 0.001561 -0.000874 0.000036 -0.000113 -0.000546 -0.000058 13 14 15 16 17 18 1 C 0.009685 -0.011718 -0.038127 -0.013270 0.010895 -0.007944 2 C -0.029034 -0.031469 0.337170 -0.021045 -0.036343 -0.032273 3 C -0.000314 0.000176 -0.009441 -0.000299 0.000152 -0.004067 4 H 0.000026 -0.000010 0.000273 -0.000048 0.000009 0.000215 5 H 0.000004 -0.000054 0.000612 0.000101 0.000008 -0.000040 6 H -0.000078 0.000227 -0.007627 0.000459 0.000058 -0.000059 7 C 0.000399 -0.000493 0.002353 0.000100 -0.000393 0.000256 8 H -0.000226 0.000966 0.000417 -0.000009 -0.000034 -0.000110 9 H 0.000022 0.000259 -0.000361 -0.000029 0.000018 -0.000011 10 H 0.000073 -0.003616 0.000001 -0.000035 -0.000011 -0.000043 11 C 0.402221 0.415528 -0.048356 0.008432 -0.012715 -0.005442 12 H -0.017755 -0.015655 -0.008648 -0.000172 0.000717 -0.000103 13 H 0.558062 -0.021848 -0.010191 0.000057 0.003352 0.000106 14 H -0.021848 0.549392 0.007858 -0.000353 -0.000053 -0.000332 15 C -0.010191 0.007858 4.867064 0.403481 0.413774 0.408631 16 H 0.000057 -0.000353 0.403481 0.540623 -0.019165 -0.015972 17 H 0.003352 -0.000053 0.413774 -0.019165 0.555050 -0.019535 18 H 0.000106 -0.000332 0.408631 -0.015972 -0.019535 0.577175 19 O -0.000144 -0.000078 -0.014626 0.008117 0.000264 0.000327 20 H 0.000021 -0.000007 0.000711 -0.000185 0.000021 -0.000052 21 H -0.000094 -0.000016 0.006257 -0.000178 -0.000485 0.000251 22 O -0.001705 0.002202 -0.032582 0.001146 -0.003556 0.006040 23 H 0.002340 -0.000698 -0.005698 -0.000387 0.004438 0.000351 19 20 21 22 23 1 C 0.135631 -0.011576 -0.028419 -0.053744 0.003713 2 C 0.000286 -0.000859 -0.024862 0.192431 -0.020721 3 C -0.009501 0.001892 0.002484 0.000335 -0.000590 4 H 0.002126 0.000080 -0.000399 -0.000129 0.000020 5 H -0.001162 0.000160 0.000504 0.000009 0.000030 6 H 0.001830 -0.000194 -0.000189 0.000182 -0.000059 7 C -0.038677 0.001165 0.005143 -0.022074 0.001561 8 H -0.000480 -0.000545 0.000597 0.015418 -0.000874 9 H -0.004898 0.003075 -0.000784 0.000219 0.000036 10 H 0.004361 0.000121 0.000238 0.000701 -0.000113 11 C 0.003275 -0.000355 0.001026 -0.025445 -0.000546 12 H 0.000004 -0.000005 -0.000329 0.004608 -0.000058 13 H -0.000144 0.000021 -0.000094 -0.001705 0.002340 14 H -0.000078 -0.000007 -0.000016 0.002202 -0.000698 15 C -0.014626 0.000711 0.006257 -0.032582 -0.005698 16 H 0.008117 -0.000185 -0.000178 0.001146 -0.000387 17 H 0.000264 0.000021 -0.000485 -0.003556 0.004438 18 H 0.000327 -0.000052 0.000251 0.006040 0.000351 19 O 7.374968 0.335713 0.314278 -0.044227 0.001456 20 H 0.335713 0.419143 -0.013888 0.000363 0.000098 21 H 0.314278 -0.013888 0.399708 0.077955 -0.003868 22 O -0.044227 0.000363 0.077955 7.957449 0.328591 23 H 0.001456 0.000098 -0.003868 0.328591 0.470190 Mulliken charges: 1 1 C 0.259101 2 C 0.272275 3 C -0.274879 4 H 0.117460 5 H 0.124591 6 H 0.108247 7 C -0.294163 8 H 0.123037 9 H 0.123012 10 H 0.115404 11 C -0.301616 12 H 0.102941 13 H 0.105021 14 H 0.109793 15 C -0.272946 16 H 0.108630 17 H 0.103532 18 H 0.092630 19 O -0.068844 20 H 0.265103 21 H 0.265071 22 O -0.404189 23 H 0.220788 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.259101 2 C 0.272275 3 C 0.075419 7 C 0.067291 11 C 0.016138 15 C 0.031847 19 O 0.461330 22 O -0.183400 APT charges: 1 1 C 0.262143 2 C 0.170266 3 C -1.071849 4 H 0.438287 5 H 0.422141 6 H 0.270366 7 C -1.106496 8 H 0.348790 9 H 0.479285 10 H 0.316175 11 C -1.048130 12 H 0.282410 13 H 0.461185 14 H 0.323731 15 C -1.062826 16 H 0.321835 17 H 0.455741 18 H 0.303372 19 O -0.615156 20 H 0.740633 21 H 0.424236 22 O -0.778619 23 H 0.662481 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.262143 2 C 0.170266 3 C 0.058945 7 C 0.037754 11 C 0.019196 15 C 0.018121 19 O 0.549713 22 O -0.116139 Electronic spatial extent (au): = 978.8094 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0462 Y= -0.0847 Z= -0.8265 Tot= 4.1306 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.4111 YY= -38.3430 ZZ= -46.7387 XY= -3.9604 XZ= 2.7106 YZ= 1.7756 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.0865 YY= 1.1546 ZZ= -7.2411 XY= -3.9604 XZ= 2.7106 YZ= 1.7756 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -27.1836 YYY= -1.6578 ZZZ= 12.9885 XYY= 3.1452 XXY= 6.9825 XXZ= -5.3001 XZZ= 1.4583 YZZ= 3.7009 YYZ= -5.1800 XYZ= 0.4909 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.1503 YYYY= -417.5784 ZZZZ= -346.2918 XXXY= 33.2437 XXXZ= 20.9141 YYYX= 36.8555 YYYZ= 26.5746 ZZZX= 3.1702 ZZZY= 9.3539 XXYY= -133.8090 XXZZ= -118.5689 YYZZ= -123.5594 XXYZ= 4.2854 YYXZ= -2.2689 ZZXY= 14.7434 N-N= 4.585987533872D+02 E-N=-1.809638224371D+03 KE= 3.860628164619D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.274 -0.555 109.777 1.166 2.212 106.525 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000047958 0.000042391 0.000019162 2 6 -0.000006827 -0.000001998 0.000020644 3 6 -0.000156980 -0.000035654 0.000108611 4 1 -0.000395980 -0.000071282 0.000174764 5 1 -0.000008835 -0.000339808 0.000091883 6 1 -0.000014775 0.000093845 -0.000009780 7 6 0.000153223 0.000091194 0.000104525 8 1 0.000224362 0.000165602 0.000058111 9 1 0.000161331 0.000120834 0.000070470 10 1 0.000157311 0.000047286 0.000227455 11 6 -0.000042903 0.000015647 -0.000187269 12 1 -0.000016719 0.000152782 -0.000365427 13 1 -0.000030359 0.000015558 -0.000081370 14 1 -0.000163817 -0.000188594 -0.000274525 15 6 0.000106571 0.000049783 0.000055177 16 1 0.000129228 0.000003582 0.000131819 17 1 0.000139733 0.000065706 0.000072128 18 1 0.000139794 0.000104438 0.000008006 19 8 -0.000090332 0.000111876 -0.000209127 20 1 0.000198983 -0.000062967 -0.000430172 21 1 0.000283243 0.000003057 -0.000067630 22 8 0.000054742 -0.000396108 0.000007512 23 1 -0.000773037 0.000012830 0.000475034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773037 RMS 0.000187584 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt135 Step number 1 out of a maximum of 40 Point Number: 65 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 6.49053 # OF POINTS ALONG THE PATH = 135 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.498634 0.557167 -0.010190 2 6 0 0.419642 -0.684862 -0.145026 3 6 0 -0.442771 1.273811 1.328776 4 1 0 -0.276380 2.337011 1.178346 5 1 0 -1.377093 1.150731 1.871580 6 1 0 0.354159 0.888002 1.956864 7 6 0 -0.455870 1.496525 -1.196109 8 1 0 -0.541669 0.966741 -2.140975 9 1 0 -1.251964 2.236621 -1.115502 10 1 0 0.487187 2.038453 -1.181441 11 6 0 1.868775 -0.265564 -0.355274 12 1 0 2.228305 0.320677 0.489796 13 1 0 2.490004 -1.156913 -0.429303 14 1 0 1.988863 0.316305 -1.265086 15 6 0 0.296132 -1.650670 1.033375 16 1 0 -0.738239 -1.923021 1.231586 17 1 0 0.850709 -2.558938 0.797931 18 1 0 0.725957 -1.233983 1.940694 19 8 0 -1.896408 -0.158297 -0.093551 20 1 0 -2.616363 0.438753 -0.356442 21 1 0 -1.739976 -0.851770 -0.792130 22 8 0 -0.113561 -1.322072 -1.334128 23 1 0 0.239192 -2.214705 -1.413791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550500 0.000000 3 C 1.519713 2.598509 0.000000 4 H 2.151711 3.371569 1.086605 0.000000 5 H 2.159877 3.265633 1.087539 1.760512 0.000000 6 H 2.169334 2.626049 1.085560 1.761617 1.753149 7 C 1.513481 2.574829 2.534722 2.525207 3.221636 8 H 2.170219 2.763282 3.484716 3.600821 4.102729 9 H 2.147041 3.503021 2.748871 2.494710 3.180798 10 H 2.130231 2.914647 2.784007 2.498153 3.685720 11 C 2.529940 1.523155 3.247914 3.705008 4.183352 12 H 2.782465 2.164572 2.957533 3.288336 3.949331 13 H 3.470690 2.142439 4.195287 4.737608 5.057047 14 H 2.796502 2.172401 3.682090 3.896786 4.675960 15 C 2.568117 1.528616 3.030813 4.031177 3.368993 16 H 2.784017 2.183754 3.211927 4.285326 3.204009 17 H 3.490544 2.141762 4.079810 5.038389 4.458415 18 H 2.917840 2.178438 2.833620 3.786536 3.180323 19 O 1.572453 2.375712 2.487369 3.235549 2.417640 20 H 2.149113 3.244154 2.874331 3.381490 2.647033 21 H 2.034075 2.260653 3.270944 4.024079 3.352170 22 O 2.330801 1.450623 3.733369 4.441613 4.241207 23 H 3.193393 1.995682 4.489598 5.263375 4.973148 6 7 8 9 10 6 H 0.000000 7 C 3.311749 0.000000 8 H 4.195353 1.086649 0.000000 9 H 3.719923 1.089957 1.780087 0.000000 10 H 3.345174 1.087777 1.768564 1.751646 0.000000 11 C 2.995123 3.035776 3.243076 4.071595 2.810664 12 H 2.446747 3.380783 3.874418 4.284868 2.962310 13 H 3.799645 4.038180 4.078085 5.097967 3.845433 14 H 3.657876 2.715584 2.755693 3.770007 2.286443 15 C 2.702046 3.929496 4.198720 4.703754 4.307150 16 H 3.101808 4.203180 4.445619 4.803681 4.797671 17 H 3.670298 4.704266 4.796488 5.574930 5.018573 18 H 2.154372 4.323415 4.807295 5.029672 4.529192 19 O 3.219316 2.455447 2.700551 2.682410 3.419173 20 H 3.791729 2.547872 2.787057 2.381194 3.587714 21 H 3.869002 2.706772 2.561699 3.143387 3.669497 22 O 3.991719 2.842660 2.464334 3.742734 3.417213 23 H 4.582721 3.782026 3.355613 4.703916 4.266714 11 12 13 14 15 11 C 0.000000 12 H 1.089535 0.000000 13 H 1.088995 1.759688 0.000000 14 H 1.086623 1.771148 1.766366 0.000000 15 C 2.513975 2.813357 2.682591 3.466591 0.000000 16 H 3.473011 3.792732 3.710394 4.322619 1.087835 17 H 2.761504 3.207008 2.481747 3.717319 1.089927 18 H 2.741412 2.603675 2.955450 3.778273 1.087016 19 O 3.775792 4.193205 4.511161 4.085716 2.881730 20 H 4.540102 4.919438 5.350369 4.695608 3.844464 21 H 3.682059 4.331884 4.256464 3.936029 2.848938 22 O 2.450310 3.392590 2.761257 2.666315 2.425056 23 H 2.752299 3.742777 2.674752 3.080499 2.511972 16 17 18 19 20 16 H 0.000000 17 H 1.765560 0.000000 18 H 1.766770 1.754131 0.000000 19 O 2.492306 3.755591 3.488846 0.000000 20 H 3.409862 4.726448 4.387024 0.971553 0.000000 21 H 2.499296 3.486311 3.700708 0.996689 1.619669 22 O 2.708182 2.646758 3.381865 2.464132 3.212537 23 H 2.835220 2.320380 3.528644 3.245402 4.038938 21 22 23 21 H 0.000000 22 O 1.777687 0.000000 23 H 2.482168 0.963107 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3398883 1.7473750 1.7239969 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.6781080685 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.6418639310 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.80D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000669 0.000152 -0.000180 Rot= 1.000000 -0.000033 -0.000036 0.000145 Ang= -0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6359808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 1454. Iteration 1 A*A^-1 deviation from orthogonality is 3.16D-15 for 1454 798. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 1454. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1330 508. Error on total polarization charges = 0.00936 SCF Done: E(RB3LYP) = -388.134375675 A.U. after 7 cycles NFock= 7 Conv=0.82D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19996418D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27490 -19.17408 -10.30378 -10.27709 -10.19591 Alpha occ. eigenvalues -- -10.19535 -10.18492 -10.18426 -1.16813 -1.06914 Alpha occ. eigenvalues -- -0.86485 -0.79154 -0.74024 -0.71949 -0.69823 Alpha occ. eigenvalues -- -0.64591 -0.61232 -0.55037 -0.52864 -0.51071 Alpha occ. eigenvalues -- -0.49324 -0.46867 -0.45118 -0.43303 -0.42757 Alpha occ. eigenvalues -- -0.42634 -0.41710 -0.40862 -0.39942 -0.38561 Alpha occ. eigenvalues -- -0.38164 -0.36326 -0.32867 Alpha virt. eigenvalues -- -0.01911 0.01236 0.02589 0.04705 0.06093 Alpha virt. eigenvalues -- 0.06526 0.07400 0.07525 0.08486 0.09721 Alpha virt. eigenvalues -- 0.10295 0.10992 0.11993 0.12272 0.13102 Alpha virt. eigenvalues -- 0.13609 0.14337 0.14729 0.15618 0.17497 Alpha virt. eigenvalues -- 0.17576 0.19929 0.21365 0.22272 0.23495 Alpha virt. eigenvalues -- 0.24385 0.25340 0.26054 0.26941 0.28735 Alpha virt. eigenvalues -- 0.29452 0.30877 0.32614 0.34723 0.36061 Alpha virt. eigenvalues -- 0.36197 0.37196 0.38094 0.38529 0.38884 Alpha virt. eigenvalues -- 0.39541 0.40226 0.40680 0.41525 0.41993 Alpha virt. eigenvalues -- 0.42826 0.43188 0.43779 0.44238 0.45157 Alpha virt. eigenvalues -- 0.45667 0.46147 0.47209 0.48024 0.49561 Alpha virt. eigenvalues -- 0.50229 0.50698 0.53031 0.54721 0.54991 Alpha virt. eigenvalues -- 0.56909 0.57370 0.60138 0.63750 0.65344 Alpha virt. eigenvalues -- 0.66054 0.67079 0.68597 0.69291 0.71316 Alpha virt. eigenvalues -- 0.72892 0.75734 0.78723 0.78973 0.81482 Alpha virt. eigenvalues -- 0.83045 0.83544 0.84885 0.87505 0.88439 Alpha virt. eigenvalues -- 0.89346 0.90376 0.91719 0.92253 0.93427 Alpha virt. eigenvalues -- 0.93977 0.95863 0.96217 0.97420 0.98687 Alpha virt. eigenvalues -- 0.99509 1.01744 1.01935 1.02447 1.03658 Alpha virt. eigenvalues -- 1.05387 1.06547 1.08048 1.08597 1.10065 Alpha virt. eigenvalues -- 1.10358 1.12887 1.14239 1.15164 1.16900 Alpha virt. eigenvalues -- 1.18439 1.20055 1.20646 1.22103 1.23037 Alpha virt. eigenvalues -- 1.25164 1.25909 1.27366 1.28032 1.29589 Alpha virt. eigenvalues -- 1.31046 1.32173 1.32849 1.34436 1.35021 Alpha virt. eigenvalues -- 1.37358 1.39260 1.39484 1.40473 1.41506 Alpha virt. eigenvalues -- 1.42990 1.44388 1.45784 1.47745 1.48571 Alpha virt. eigenvalues -- 1.49406 1.50165 1.50823 1.51772 1.52509 Alpha virt. eigenvalues -- 1.53296 1.54734 1.56315 1.56873 1.57608 Alpha virt. eigenvalues -- 1.59054 1.60687 1.62302 1.63557 1.66209 Alpha virt. eigenvalues -- 1.66453 1.68761 1.70928 1.75235 1.78333 Alpha virt. eigenvalues -- 1.82380 1.83494 1.85850 1.86791 1.88191 Alpha virt. eigenvalues -- 1.90729 1.93135 1.95181 1.98184 2.00016 Alpha virt. eigenvalues -- 2.03909 2.05127 2.05626 2.07359 2.08979 Alpha virt. eigenvalues -- 2.13585 2.17369 2.19445 2.21010 2.24328 Alpha virt. eigenvalues -- 2.26354 2.28244 2.29324 2.40934 2.42009 Alpha virt. eigenvalues -- 2.45584 2.46949 2.47598 2.48048 2.50733 Alpha virt. eigenvalues -- 2.51506 2.53812 2.54266 2.55871 2.58690 Alpha virt. eigenvalues -- 2.61373 2.64005 2.66408 2.66712 2.68920 Alpha virt. eigenvalues -- 2.70849 2.73317 2.74540 2.76307 2.76847 Alpha virt. eigenvalues -- 2.77704 2.78914 2.80180 2.81210 2.82776 Alpha virt. eigenvalues -- 2.83564 2.84455 2.86670 2.88061 2.88676 Alpha virt. eigenvalues -- 2.90630 2.91727 2.92449 2.93312 2.94348 Alpha virt. eigenvalues -- 2.96459 2.99208 2.99752 3.01096 3.01931 Alpha virt. eigenvalues -- 3.03586 3.04036 3.05669 3.07619 3.07933 Alpha virt. eigenvalues -- 3.09068 3.11123 3.12116 3.12244 3.14381 Alpha virt. eigenvalues -- 3.17740 3.19357 3.20320 3.21214 3.21538 Alpha virt. eigenvalues -- 3.24639 3.25231 3.26778 3.27431 3.29985 Alpha virt. eigenvalues -- 3.30586 3.31479 3.32710 3.33697 3.34206 Alpha virt. eigenvalues -- 3.35480 3.36555 3.37765 3.39046 3.39175 Alpha virt. eigenvalues -- 3.41723 3.42921 3.43531 3.44400 3.44757 Alpha virt. eigenvalues -- 3.46019 3.48024 3.48653 3.50044 3.50911 Alpha virt. eigenvalues -- 3.52542 3.54415 3.55504 3.56077 3.58263 Alpha virt. eigenvalues -- 3.59168 3.60371 3.62936 3.64497 3.66225 Alpha virt. eigenvalues -- 3.67329 3.69227 3.70365 3.71690 3.73189 Alpha virt. eigenvalues -- 3.73961 3.75287 3.77083 3.81165 3.81622 Alpha virt. eigenvalues -- 3.83242 3.84149 3.86687 3.87960 3.89036 Alpha virt. eigenvalues -- 3.90912 3.92995 3.93912 3.94623 3.95632 Alpha virt. eigenvalues -- 3.95789 3.97506 3.98919 4.00436 4.01398 Alpha virt. eigenvalues -- 4.01969 4.03373 4.04310 4.05663 4.06660 Alpha virt. eigenvalues -- 4.07613 4.08636 4.09413 4.10619 4.11886 Alpha virt. eigenvalues -- 4.13783 4.15071 4.15273 4.15841 4.16409 Alpha virt. eigenvalues -- 4.20217 4.20932 4.21288 4.21450 4.22871 Alpha virt. eigenvalues -- 4.24252 4.25062 4.27489 4.28126 4.29137 Alpha virt. eigenvalues -- 4.29621 4.32959 4.34070 4.34392 4.36029 Alpha virt. eigenvalues -- 4.37109 4.41396 4.43243 4.46067 4.46672 Alpha virt. eigenvalues -- 4.47534 4.49061 4.53419 4.54192 4.56281 Alpha virt. eigenvalues -- 4.57534 4.60698 4.61490 4.62169 4.63338 Alpha virt. eigenvalues -- 4.65943 4.66544 4.67756 4.68501 4.69740 Alpha virt. eigenvalues -- 4.72611 4.73701 4.75106 4.76521 4.79008 Alpha virt. eigenvalues -- 4.79364 4.80768 4.82432 4.84465 4.85872 Alpha virt. eigenvalues -- 4.95258 4.97964 4.99312 5.01807 5.06080 Alpha virt. eigenvalues -- 5.08384 5.09401 5.11350 5.12317 5.14497 Alpha virt. eigenvalues -- 5.15513 5.17111 5.19750 5.22563 5.23840 Alpha virt. eigenvalues -- 5.25254 5.26414 5.27838 5.29263 5.30584 Alpha virt. eigenvalues -- 5.33697 5.34847 5.35935 5.37325 5.38970 Alpha virt. eigenvalues -- 5.39773 5.42642 5.42755 5.44148 5.45531 Alpha virt. eigenvalues -- 5.47210 5.49889 5.52404 5.53607 5.57502 Alpha virt. eigenvalues -- 5.59422 5.62903 5.64954 5.65055 5.65399 Alpha virt. eigenvalues -- 5.69685 5.70665 5.73632 5.73935 5.77235 Alpha virt. eigenvalues -- 5.79159 5.91048 6.02404 6.05514 6.37920 Alpha virt. eigenvalues -- 6.48913 6.55416 6.64133 6.68015 6.69125 Alpha virt. eigenvalues -- 6.69863 6.80325 6.85849 6.90261 6.94409 Alpha virt. eigenvalues -- 7.07416 7.19739 7.26473 7.37031 7.44034 Alpha virt. eigenvalues -- 7.49731 7.79764 22.60206 22.71404 23.57733 Alpha virt. eigenvalues -- 23.63320 23.72316 23.78020 44.15215 44.33226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.131871 0.269554 0.268184 -0.036299 -0.019156 -0.054048 2 C 0.269554 4.906938 -0.029668 0.002246 -0.000877 0.008753 3 C 0.268184 -0.029668 4.868854 0.419697 0.391817 0.428552 4 H -0.036299 0.002246 0.419697 0.542147 -0.014680 -0.022441 5 H -0.019156 -0.000877 0.391817 -0.014680 0.529417 -0.015043 6 H -0.054048 0.008753 0.428552 -0.022441 -0.015043 0.551197 7 C 0.328913 -0.030981 -0.045285 -0.009519 0.002916 0.002735 8 H -0.021790 -0.014195 0.008161 0.000362 -0.000401 -0.000224 9 H -0.032238 0.009824 -0.012053 0.000889 0.000309 0.000130 10 H -0.037501 -0.010575 -0.001572 -0.001502 0.000152 -0.000016 11 C -0.054831 0.328695 -0.001338 -0.000134 0.000340 -0.002402 12 H 0.003716 -0.043986 -0.000330 -0.000145 0.000073 0.000012 13 H 0.009654 -0.029221 -0.000313 0.000026 0.000004 -0.000080 14 H -0.012092 -0.030932 0.000213 -0.000011 -0.000053 0.000217 15 C -0.038496 0.336878 -0.009317 0.000259 0.000655 -0.007758 16 H -0.013126 -0.020951 -0.000367 -0.000047 0.000098 0.000468 17 H 0.010956 -0.036751 0.000145 0.000010 0.000008 0.000058 18 H -0.008182 -0.031823 -0.004014 0.000212 -0.000056 -0.000080 19 O 0.137337 0.000145 -0.010058 0.002096 -0.001077 0.001892 20 H -0.011768 -0.000827 0.002031 0.000083 0.000121 -0.000195 21 H -0.029086 -0.025265 0.002466 -0.000403 0.000496 -0.000187 22 O -0.053949 0.192817 0.000291 -0.000129 0.000013 0.000185 23 H 0.003683 -0.020852 -0.000588 0.000020 0.000030 -0.000059 7 8 9 10 11 12 1 C 0.328913 -0.021790 -0.032238 -0.037501 -0.054831 0.003716 2 C -0.030981 -0.014195 0.009824 -0.010575 0.328695 -0.043986 3 C -0.045285 0.008161 -0.012053 -0.001572 -0.001338 -0.000330 4 H -0.009519 0.000362 0.000889 -0.001502 -0.000134 -0.000145 5 H 0.002916 -0.000401 0.000309 0.000152 0.000340 0.000073 6 H 0.002735 -0.000224 0.000130 -0.000016 -0.002402 0.000012 7 C 4.871266 0.406172 0.416917 0.403648 -0.000054 -0.001574 8 H 0.406172 0.516789 -0.017744 -0.014868 -0.000611 0.000283 9 H 0.416917 -0.017744 0.531642 -0.017948 -0.000155 -0.000055 10 H 0.403648 -0.014868 -0.017948 0.562181 0.000744 0.000010 11 C -0.000054 -0.000611 -0.000155 0.000744 4.880239 0.412956 12 H -0.001574 0.000283 -0.000055 0.000010 0.412956 0.563258 13 H 0.000402 -0.000226 0.000022 0.000076 0.402441 -0.017683 14 H -0.000374 0.000958 0.000263 -0.003716 0.415349 -0.015696 15 C 0.002460 0.000397 -0.000362 -0.000005 -0.048495 -0.008697 16 H 0.000097 -0.000009 -0.000029 -0.000035 0.008470 -0.000177 17 H -0.000401 -0.000033 0.000018 -0.000011 -0.012771 0.000730 18 H 0.000285 -0.000109 -0.000011 -0.000044 -0.005362 -0.000059 19 O -0.039085 -0.000429 -0.004907 0.004361 0.003273 0.000005 20 H 0.001112 -0.000535 0.003106 0.000124 -0.000359 -0.000006 21 H 0.005412 0.000577 -0.000787 0.000235 0.001075 -0.000335 22 O -0.021820 0.015168 0.000192 0.000707 -0.025151 0.004568 23 H 0.001524 -0.000849 0.000037 -0.000111 -0.000405 -0.000070 13 14 15 16 17 18 1 C 0.009654 -0.012092 -0.038496 -0.013126 0.010956 -0.008182 2 C -0.029221 -0.030932 0.336878 -0.020951 -0.036751 -0.031823 3 C -0.000313 0.000213 -0.009317 -0.000367 0.000145 -0.004014 4 H 0.000026 -0.000011 0.000259 -0.000047 0.000010 0.000212 5 H 0.000004 -0.000053 0.000655 0.000098 0.000008 -0.000056 6 H -0.000080 0.000217 -0.007758 0.000468 0.000058 -0.000080 7 C 0.000402 -0.000374 0.002460 0.000097 -0.000401 0.000285 8 H -0.000226 0.000958 0.000397 -0.000009 -0.000033 -0.000109 9 H 0.000022 0.000263 -0.000362 -0.000029 0.000018 -0.000011 10 H 0.000076 -0.003716 -0.000005 -0.000035 -0.000011 -0.000044 11 C 0.402441 0.415349 -0.048495 0.008470 -0.012771 -0.005362 12 H -0.017683 -0.015696 -0.008697 -0.000177 0.000730 -0.000059 13 H 0.557917 -0.021841 -0.010126 0.000062 0.003361 0.000087 14 H -0.021841 0.549540 0.007823 -0.000354 -0.000050 -0.000329 15 C -0.010126 0.007823 4.867892 0.403362 0.414309 0.408268 16 H 0.000062 -0.000354 0.403362 0.539931 -0.019256 -0.015860 17 H 0.003361 -0.000050 0.414309 -0.019256 0.554829 -0.019588 18 H 0.000087 -0.000329 0.408268 -0.015860 -0.019588 0.576943 19 O -0.000144 -0.000076 -0.014443 0.008024 0.000254 0.000313 20 H 0.000021 -0.000007 0.000694 -0.000190 0.000022 -0.000051 21 H -0.000099 -0.000013 0.006415 -0.000147 -0.000503 0.000242 22 O -0.001627 0.002163 -0.033161 0.001185 -0.003649 0.006021 23 H 0.002257 -0.000690 -0.005613 -0.000383 0.004492 0.000362 19 20 21 22 23 1 C 0.137337 -0.011768 -0.029086 -0.053949 0.003683 2 C 0.000145 -0.000827 -0.025265 0.192817 -0.020852 3 C -0.010058 0.002031 0.002466 0.000291 -0.000588 4 H 0.002096 0.000083 -0.000403 -0.000129 0.000020 5 H -0.001077 0.000121 0.000496 0.000013 0.000030 6 H 0.001892 -0.000195 -0.000187 0.000185 -0.000059 7 C -0.039085 0.001112 0.005412 -0.021820 0.001524 8 H -0.000429 -0.000535 0.000577 0.015168 -0.000849 9 H -0.004907 0.003106 -0.000787 0.000192 0.000037 10 H 0.004361 0.000124 0.000235 0.000707 -0.000111 11 C 0.003273 -0.000359 0.001075 -0.025151 -0.000405 12 H 0.000005 -0.000006 -0.000335 0.004568 -0.000070 13 H -0.000144 0.000021 -0.000099 -0.001627 0.002257 14 H -0.000076 -0.000007 -0.000013 0.002163 -0.000690 15 C -0.014443 0.000694 0.006415 -0.033161 -0.005613 16 H 0.008024 -0.000190 -0.000147 0.001185 -0.000383 17 H 0.000254 0.000022 -0.000503 -0.003649 0.004492 18 H 0.000313 -0.000051 0.000242 0.006021 0.000362 19 O 7.377343 0.335689 0.313547 -0.045608 0.001517 20 H 0.335689 0.419129 -0.013756 0.000425 0.000098 21 H 0.313547 -0.013756 0.398739 0.080332 -0.003997 22 O -0.045608 0.000425 0.080332 7.954745 0.328946 23 H 0.001517 0.000098 -0.003997 0.328946 0.469186 Mulliken charges: 1 1 C 0.258693 2 C 0.271054 3 C -0.275510 4 H 0.117261 5 H 0.124895 6 H 0.108335 7 C -0.294768 8 H 0.123155 9 H 0.122939 10 H 0.115666 11 C -0.301513 12 H 0.103201 13 H 0.105030 14 H 0.109707 15 C -0.272939 16 H 0.109233 17 H 0.103820 18 H 0.092833 19 O -0.069969 20 H 0.265038 21 H 0.265042 22 O -0.402665 23 H 0.221464 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258693 2 C 0.271054 3 C 0.074980 7 C 0.066992 11 C 0.016425 15 C 0.032947 19 O 0.460110 22 O -0.181201 Electronic spatial extent (au): = 978.7439 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0312 Y= -0.1126 Z= -0.8329 Tot= 4.1179 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.5634 YY= -38.2388 ZZ= -46.7498 XY= -3.9031 XZ= 2.8141 YZ= 1.7185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9539 YY= 1.2785 ZZ= -7.2325 XY= -3.9031 XZ= 2.8141 YZ= 1.7185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.7079 YYY= -2.0542 ZZZ= 13.1067 XYY= 3.0046 XXY= 7.0558 XXZ= -5.4124 XZZ= 1.3316 YZZ= 3.7906 YYZ= -5.1682 XYZ= 0.4226 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -306.8933 YYYY= -416.6279 ZZZZ= -346.5776 XXXY= 33.1791 XXXZ= 21.5411 YYYX= 37.1348 YYYZ= 26.6492 ZZZX= 3.4528 ZZZY= 8.9331 XXYY= -133.9438 XXZZ= -118.3957 YYZZ= -123.8381 XXYZ= 3.9958 YYXZ= -1.8428 ZZXY= 14.9571 N-N= 4.586418639310D+02 E-N=-1.809716740976D+03 KE= 3.860635475768D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.244 -0.547 109.810 1.198 2.199 106.496 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030232 0.000026884 0.000020359 2 6 -0.000010728 -0.000002140 0.000017742 3 6 -0.000134983 -0.000052235 0.000094671 4 1 -0.000437263 -0.000041770 0.000162957 5 1 -0.000003649 -0.000389789 0.000122944 6 1 0.000030632 0.000119744 -0.000038565 7 6 0.000140921 0.000095061 0.000089256 8 1 0.000222303 0.000163286 0.000046916 9 1 0.000145519 0.000104508 0.000062502 10 1 0.000144552 0.000064286 0.000225826 11 6 -0.000041942 -0.000004137 -0.000174317 12 1 -0.000003829 0.000142830 -0.000326828 13 1 -0.000030519 -0.000005032 -0.000068134 14 1 -0.000142894 -0.000183170 -0.000268815 15 6 0.000088403 0.000055438 0.000060893 16 1 0.000108402 0.000035790 0.000139849 17 1 0.000103421 0.000064078 0.000078030 18 1 0.000133880 0.000110343 0.000007984 19 8 -0.000034825 0.000076989 -0.000187685 20 1 0.000139792 -0.000016696 -0.000419555 21 1 0.000260283 -0.000012261 -0.000090362 22 8 -0.000031285 -0.000316241 0.000054553 23 1 -0.000615958 -0.000035767 0.000389779 ------------------------------------------------------------------- Cartesian Forces: Max 0.000615958 RMS 0.000170388 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt136 Step number 1 out of a maximum of 40 Point Number: 66 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 6.59039 # OF POINTS ALONG THE PATH = 136 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.499389 0.557728 -0.009357 2 6 0 0.418892 -0.684987 -0.144421 3 6 0 -0.447375 1.271157 1.331586 4 1 0 -0.294438 2.336937 1.184387 5 1 0 -1.377970 1.134135 1.877657 6 1 0 0.357044 0.893001 1.955017 7 6 0 -0.450535 1.500105 -1.192695 8 1 0 -0.532879 0.972986 -2.139456 9 1 0 -1.246434 2.240569 -1.113250 10 1 0 0.492863 2.041293 -1.172621 11 6 0 1.866997 -0.266443 -0.361930 12 1 0 2.228527 0.326266 0.477834 13 1 0 2.488797 -1.157651 -0.431885 14 1 0 1.983486 0.309307 -1.276122 15 6 0 0.299248 -1.648432 1.035961 16 1 0 -0.734465 -1.921111 1.237439 17 1 0 0.854204 -2.556668 0.801130 18 1 0 0.731223 -1.229442 1.941176 19 8 0 -1.896078 -0.156528 -0.099993 20 1 0 -2.612906 0.439674 -0.373206 21 1 0 -1.730300 -0.852501 -0.795952 22 8 0 -0.118757 -1.325242 -1.330852 23 1 0 0.220246 -2.224154 -1.400448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551072 0.000000 3 C 1.519807 2.599137 0.000000 4 H 2.152351 3.377366 1.086713 0.000000 5 H 2.159855 3.259865 1.087647 1.761079 0.000000 6 H 2.169021 2.627073 1.085706 1.761605 1.753398 7 C 1.513522 2.574764 2.534644 2.524910 3.228178 8 H 2.170457 2.763134 3.484874 3.600715 4.108205 9 H 2.146767 3.502973 2.748723 2.488919 3.191712 10 H 2.130426 2.914665 2.783561 2.502546 3.691498 11 C 2.530483 1.522990 3.254001 3.720280 4.184158 12 H 2.780729 2.164397 2.963472 3.302631 3.952086 13 H 3.471355 2.142558 4.198814 4.750882 5.053529 14 H 2.798406 2.171940 3.692476 3.918460 4.682526 15 C 2.568590 1.528346 3.028009 4.032080 3.356217 16 H 2.784673 2.183522 3.206533 4.281052 3.187240 17 H 3.491213 2.141671 4.077712 5.041194 4.445620 18 H 2.917698 2.178003 2.830846 3.787318 3.168474 19 O 1.571343 2.374938 2.487256 3.229900 2.417716 20 H 2.147854 3.241759 2.878751 3.376537 2.659649 21 H 2.030424 2.252017 3.268369 4.019448 3.349484 22 O 2.331696 1.451416 3.733343 4.446217 4.234228 23 H 3.192472 1.996522 4.486304 5.267810 4.957658 6 7 8 9 10 6 H 0.000000 7 C 3.305881 0.000000 8 H 4.190832 1.086734 0.000000 9 H 3.715016 1.089979 1.780176 0.000000 10 H 3.334538 1.087790 1.768671 1.751682 0.000000 11 C 2.998751 3.030151 3.233448 4.067314 2.805550 12 H 2.450655 3.368374 3.859251 4.274513 2.945819 13 H 3.800901 4.035117 4.072584 5.095498 3.842614 14 H 3.664188 2.710982 2.741881 3.766787 2.287454 15 C 2.703126 3.929678 4.200898 4.704527 4.304578 16 H 3.102505 4.206053 4.451949 4.807019 4.797433 17 H 3.671354 4.704794 4.798907 5.575932 5.016723 18 H 2.155219 4.320663 4.806267 5.028084 4.522197 19 O 3.225080 2.455203 2.700652 2.682312 3.418770 20 H 3.800886 2.543998 2.780390 2.378683 3.584697 21 H 3.869317 2.707390 2.563440 3.146727 3.668566 22 O 3.992985 2.848114 2.471274 3.746200 3.425299 23 H 4.581978 3.789883 3.366754 4.708225 4.280218 11 12 13 14 15 11 C 0.000000 12 H 1.089592 0.000000 13 H 1.088936 1.759925 0.000000 14 H 1.086648 1.771071 1.766363 0.000000 15 C 2.514325 2.816568 2.681336 3.466284 0.000000 16 H 3.473256 3.795658 3.709303 4.322038 1.087892 17 H 2.761085 3.210076 2.479812 3.715383 1.089960 18 H 2.742562 2.608355 2.953920 3.779804 1.087000 19 O 3.773782 4.192773 4.509937 4.080601 2.887149 20 H 4.535224 4.916972 5.346238 4.686051 3.850530 21 H 3.670475 4.322538 4.245756 3.920787 2.847539 22 O 2.450119 3.392427 2.763252 2.663489 2.425073 23 H 2.760968 3.750437 2.687353 3.089158 2.504753 16 17 18 19 20 16 H 0.000000 17 H 1.765833 0.000000 18 H 1.766887 1.753955 0.000000 19 O 2.500365 3.759887 3.495745 0.000000 20 H 3.419945 4.730538 4.396080 0.971568 0.000000 21 H 2.503656 3.483464 3.700412 0.998108 1.620933 22 O 2.707448 2.647340 3.381983 2.457596 3.201999 23 H 2.821659 2.315041 3.523777 3.231886 4.022183 21 22 23 21 H 0.000000 22 O 1.762576 0.000000 23 H 2.459975 0.963228 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3400668 1.7474009 1.7242292 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.7146000896 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.6783498231 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32815. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.80D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000817 0.000033 -0.000122 Rot= 1.000000 0.000004 -0.000003 0.000166 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1437. Iteration 1 A*A^-1 deviation from orthogonality is 1.27D-15 for 1429 775. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1437. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 1324 471. Error on total polarization charges = 0.00935 SCF Done: E(RB3LYP) = -388.134509245 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18939698D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27440 -19.17486 -10.30366 -10.27733 -10.19598 Alpha occ. eigenvalues -- -10.19528 -10.18514 -10.18428 -1.16785 -1.06957 Alpha occ. eigenvalues -- -0.86483 -0.79159 -0.74036 -0.71937 -0.69849 Alpha occ. eigenvalues -- -0.64528 -0.61232 -0.55050 -0.52892 -0.51048 Alpha occ. eigenvalues -- -0.49311 -0.46875 -0.45188 -0.43292 -0.42744 Alpha occ. eigenvalues -- -0.42640 -0.41703 -0.40862 -0.39942 -0.38591 Alpha occ. eigenvalues -- -0.38168 -0.36335 -0.32942 Alpha virt. eigenvalues -- -0.01879 0.01273 0.02590 0.04704 0.06093 Alpha virt. eigenvalues -- 0.06535 0.07419 0.07540 0.08471 0.09709 Alpha virt. eigenvalues -- 0.10314 0.10971 0.11972 0.12259 0.13039 Alpha virt. eigenvalues -- 0.13611 0.14324 0.14744 0.15642 0.17487 Alpha virt. eigenvalues -- 0.17592 0.19962 0.21348 0.22327 0.23427 Alpha virt. eigenvalues -- 0.24381 0.25349 0.26052 0.26919 0.28733 Alpha virt. eigenvalues -- 0.29488 0.30860 0.32609 0.34711 0.36072 Alpha virt. eigenvalues -- 0.36219 0.37194 0.38100 0.38496 0.38879 Alpha virt. eigenvalues -- 0.39552 0.40206 0.40650 0.41510 0.41960 Alpha virt. eigenvalues -- 0.42808 0.43170 0.43755 0.44213 0.45117 Alpha virt. eigenvalues -- 0.45686 0.46086 0.47159 0.48014 0.49531 Alpha virt. eigenvalues -- 0.50216 0.50701 0.53019 0.54716 0.54942 Alpha virt. eigenvalues -- 0.57030 0.57463 0.60189 0.63723 0.65430 Alpha virt. eigenvalues -- 0.66013 0.67052 0.68611 0.69204 0.71230 Alpha virt. eigenvalues -- 0.72894 0.75706 0.78672 0.79045 0.81427 Alpha virt. eigenvalues -- 0.83129 0.83681 0.84944 0.87511 0.88403 Alpha virt. eigenvalues -- 0.89331 0.90281 0.91690 0.92284 0.93476 Alpha virt. eigenvalues -- 0.93936 0.95830 0.96190 0.97358 0.98640 Alpha virt. eigenvalues -- 0.99497 1.01690 1.02018 1.02644 1.03640 Alpha virt. eigenvalues -- 1.05401 1.06571 1.08105 1.08589 1.09985 Alpha virt. eigenvalues -- 1.10351 1.12809 1.14279 1.15299 1.16820 Alpha virt. eigenvalues -- 1.18474 1.20095 1.20715 1.22079 1.23017 Alpha virt. eigenvalues -- 1.25228 1.25942 1.27311 1.28018 1.29657 Alpha virt. eigenvalues -- 1.31002 1.32230 1.32723 1.34323 1.35220 Alpha virt. eigenvalues -- 1.37421 1.39192 1.39525 1.40587 1.41373 Alpha virt. eigenvalues -- 1.42991 1.44335 1.45738 1.47740 1.48566 Alpha virt. eigenvalues -- 1.49457 1.50224 1.50723 1.51787 1.52560 Alpha virt. eigenvalues -- 1.53305 1.54815 1.56304 1.57085 1.57555 Alpha virt. eigenvalues -- 1.59026 1.60718 1.62159 1.63681 1.66272 Alpha virt. eigenvalues -- 1.66449 1.68724 1.70883 1.75124 1.78518 Alpha virt. eigenvalues -- 1.82131 1.83400 1.85744 1.86812 1.88214 Alpha virt. eigenvalues -- 1.90612 1.93191 1.95099 1.98141 2.00029 Alpha virt. eigenvalues -- 2.03880 2.05165 2.05612 2.07483 2.08970 Alpha virt. eigenvalues -- 2.13338 2.17462 2.19368 2.20904 2.24345 Alpha virt. eigenvalues -- 2.26359 2.28288 2.29249 2.40939 2.42033 Alpha virt. eigenvalues -- 2.45603 2.46956 2.47633 2.48041 2.50758 Alpha virt. eigenvalues -- 2.51308 2.53815 2.54207 2.55774 2.58911 Alpha virt. eigenvalues -- 2.61400 2.64091 2.66510 2.66663 2.69097 Alpha virt. eigenvalues -- 2.70892 2.73312 2.74385 2.76313 2.76834 Alpha virt. eigenvalues -- 2.77628 2.78891 2.80172 2.81131 2.82679 Alpha virt. eigenvalues -- 2.83614 2.84320 2.86771 2.88019 2.88575 Alpha virt. eigenvalues -- 2.90503 2.91591 2.92233 2.93186 2.94555 Alpha virt. eigenvalues -- 2.96508 2.99092 2.99787 3.01069 3.02021 Alpha virt. eigenvalues -- 3.03564 3.03936 3.05590 3.07714 3.07903 Alpha virt. eigenvalues -- 3.09076 3.11092 3.11987 3.12187 3.14354 Alpha virt. eigenvalues -- 3.17536 3.19562 3.20398 3.21219 3.21552 Alpha virt. eigenvalues -- 3.24574 3.25228 3.26728 3.27448 3.29958 Alpha virt. eigenvalues -- 3.30658 3.31507 3.32697 3.33699 3.34317 Alpha virt. eigenvalues -- 3.35529 3.36804 3.37878 3.39122 3.39313 Alpha virt. eigenvalues -- 3.41761 3.42880 3.43585 3.44588 3.44823 Alpha virt. eigenvalues -- 3.46085 3.48095 3.48548 3.49995 3.50925 Alpha virt. eigenvalues -- 3.52657 3.54517 3.55639 3.56141 3.58320 Alpha virt. eigenvalues -- 3.59251 3.60329 3.62982 3.64553 3.66164 Alpha virt. eigenvalues -- 3.67307 3.69199 3.70374 3.71772 3.73304 Alpha virt. eigenvalues -- 3.74028 3.75465 3.77014 3.81212 3.81818 Alpha virt. eigenvalues -- 3.83262 3.84143 3.86711 3.88044 3.89081 Alpha virt. eigenvalues -- 3.90950 3.93050 3.93950 3.94618 3.95585 Alpha virt. eigenvalues -- 3.95978 3.97497 3.98841 4.00531 4.01340 Alpha virt. eigenvalues -- 4.02146 4.03229 4.04295 4.05545 4.06606 Alpha virt. eigenvalues -- 4.07744 4.08728 4.09504 4.10506 4.11903 Alpha virt. eigenvalues -- 4.13767 4.15132 4.15238 4.15789 4.16524 Alpha virt. eigenvalues -- 4.20209 4.20961 4.21281 4.21369 4.22890 Alpha virt. eigenvalues -- 4.24243 4.25359 4.27489 4.28337 4.29333 Alpha virt. eigenvalues -- 4.29619 4.32987 4.34053 4.34477 4.36134 Alpha virt. eigenvalues -- 4.37132 4.41371 4.43275 4.46050 4.46780 Alpha virt. eigenvalues -- 4.47736 4.48911 4.53287 4.54435 4.56273 Alpha virt. eigenvalues -- 4.57581 4.60606 4.61543 4.62120 4.63274 Alpha virt. eigenvalues -- 4.65921 4.66578 4.67758 4.68534 4.69768 Alpha virt. eigenvalues -- 4.72591 4.73788 4.75050 4.76452 4.79105 Alpha virt. eigenvalues -- 4.79308 4.80803 4.82570 4.84299 4.85865 Alpha virt. eigenvalues -- 4.95316 4.97907 4.99313 5.01806 5.06190 Alpha virt. eigenvalues -- 5.08327 5.09360 5.11293 5.12353 5.14536 Alpha virt. eigenvalues -- 5.15697 5.17094 5.19772 5.22592 5.23788 Alpha virt. eigenvalues -- 5.25237 5.26379 5.27842 5.29258 5.30563 Alpha virt. eigenvalues -- 5.33673 5.34813 5.35849 5.37255 5.38966 Alpha virt. eigenvalues -- 5.39678 5.42616 5.42900 5.44125 5.45292 Alpha virt. eigenvalues -- 5.47268 5.49929 5.52365 5.53616 5.57478 Alpha virt. eigenvalues -- 5.59446 5.62968 5.64931 5.65130 5.65374 Alpha virt. eigenvalues -- 5.69660 5.70617 5.73623 5.73911 5.77111 Alpha virt. eigenvalues -- 5.79196 5.91070 6.02510 6.05396 6.37643 Alpha virt. eigenvalues -- 6.49021 6.55415 6.63816 6.67964 6.69033 Alpha virt. eigenvalues -- 6.69753 6.80746 6.86715 6.90205 6.94378 Alpha virt. eigenvalues -- 7.07615 7.19987 7.26655 7.36856 7.43814 Alpha virt. eigenvalues -- 7.49852 7.79694 22.60220 22.71208 23.57734 Alpha virt. eigenvalues -- 23.63346 23.72273 23.78089 44.15130 44.33189 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135652 0.267685 0.268105 -0.036156 -0.019266 -0.054251 2 C 0.267685 4.910159 -0.029794 0.002462 -0.001179 0.009000 3 C 0.268105 -0.029794 4.870530 0.419427 0.392006 0.428272 4 H -0.036156 0.002462 0.419427 0.542438 -0.014842 -0.022334 5 H -0.019266 -0.001179 0.392006 -0.014842 0.529138 -0.014985 6 H -0.054251 0.009000 0.428272 -0.022334 -0.014985 0.551316 7 C 0.327183 -0.030509 -0.045349 -0.009585 0.003162 0.002555 8 H -0.021670 -0.014033 0.008172 0.000365 -0.000400 -0.000225 9 H -0.032032 0.009806 -0.012202 0.000957 0.000293 0.000140 10 H -0.037472 -0.010805 -0.001395 -0.001532 0.000138 -0.000015 11 C -0.055233 0.328340 -0.001540 -0.000153 0.000345 -0.002287 12 H 0.004386 -0.044440 -0.000294 -0.000130 0.000070 0.000044 13 H 0.009619 -0.029345 -0.000309 0.000027 0.000004 -0.000082 14 H -0.012484 -0.030410 0.000250 -0.000012 -0.000052 0.000208 15 C -0.038799 0.336636 -0.009187 0.000243 0.000705 -0.007922 16 H -0.012914 -0.020969 -0.000455 -0.000047 0.000094 0.000480 17 H 0.011012 -0.037068 0.000138 0.000010 0.000008 0.000059 18 H -0.008457 -0.031392 -0.003930 0.000209 -0.000075 -0.000115 19 O 0.138935 0.000050 -0.010596 0.002056 -0.000993 0.001963 20 H -0.011974 -0.000807 0.002172 0.000087 0.000079 -0.000197 21 H -0.029596 -0.025666 0.002451 -0.000407 0.000490 -0.000187 22 O -0.054077 0.193218 0.000259 -0.000129 0.000016 0.000187 23 H 0.003659 -0.020957 -0.000587 0.000020 0.000031 -0.000059 7 8 9 10 11 12 1 C 0.327183 -0.021670 -0.032032 -0.037472 -0.055233 0.004386 2 C -0.030509 -0.014033 0.009806 -0.010805 0.328340 -0.044440 3 C -0.045349 0.008172 -0.012202 -0.001395 -0.001540 -0.000294 4 H -0.009585 0.000365 0.000957 -0.001532 -0.000153 -0.000130 5 H 0.003162 -0.000400 0.000293 0.000138 0.000345 0.000070 6 H 0.002555 -0.000225 0.000140 -0.000015 -0.002287 0.000044 7 C 4.872806 0.406057 0.416743 0.403803 0.000299 -0.001849 8 H 0.406057 0.516918 -0.017804 -0.014852 -0.000774 0.000304 9 H 0.416743 -0.017804 0.531884 -0.017921 -0.000156 -0.000057 10 H 0.403803 -0.014852 -0.017921 0.561781 0.000808 0.000016 11 C 0.000299 -0.000774 -0.000156 0.000808 4.880244 0.413047 12 H -0.001849 0.000304 -0.000057 0.000016 0.413047 0.562896 13 H 0.000403 -0.000226 0.000023 0.000077 0.402609 -0.017617 14 H -0.000235 0.000949 0.000266 -0.003806 0.415192 -0.015745 15 C 0.002583 0.000378 -0.000363 -0.000014 -0.048591 -0.008706 16 H 0.000095 -0.000009 -0.000029 -0.000035 0.008499 -0.000181 17 H -0.000409 -0.000032 0.000018 -0.000011 -0.012811 0.000738 18 H 0.000309 -0.000108 -0.000010 -0.000046 -0.005306 -0.000023 19 O -0.039450 -0.000383 -0.004926 0.004362 0.003268 0.000006 20 H 0.001076 -0.000527 0.003136 0.000127 -0.000362 -0.000006 21 H 0.005662 0.000556 -0.000788 0.000229 0.001119 -0.000341 22 O -0.021538 0.014937 0.000167 0.000712 -0.024903 0.004533 23 H 0.001486 -0.000827 0.000037 -0.000109 -0.000299 -0.000080 13 14 15 16 17 18 1 C 0.009619 -0.012484 -0.038799 -0.012914 0.011012 -0.008457 2 C -0.029345 -0.030410 0.336636 -0.020969 -0.037068 -0.031392 3 C -0.000309 0.000250 -0.009187 -0.000455 0.000138 -0.003930 4 H 0.000027 -0.000012 0.000243 -0.000047 0.000010 0.000209 5 H 0.000004 -0.000052 0.000705 0.000094 0.000008 -0.000075 6 H -0.000082 0.000208 -0.007922 0.000480 0.000059 -0.000115 7 C 0.000403 -0.000235 0.002583 0.000095 -0.000409 0.000309 8 H -0.000226 0.000949 0.000378 -0.000009 -0.000032 -0.000108 9 H 0.000023 0.000266 -0.000363 -0.000029 0.000018 -0.000010 10 H 0.000077 -0.003806 -0.000014 -0.000035 -0.000011 -0.000046 11 C 0.402609 0.415192 -0.048591 0.008499 -0.012811 -0.005306 12 H -0.017617 -0.015745 -0.008706 -0.000181 0.000738 -0.000023 13 H 0.557777 -0.021836 -0.010076 0.000066 0.003368 0.000072 14 H -0.021836 0.549659 0.007787 -0.000354 -0.000048 -0.000326 15 C -0.010076 0.007787 4.868527 0.403301 0.414724 0.407953 16 H 0.000066 -0.000354 0.403301 0.539302 -0.019325 -0.015763 17 H 0.003368 -0.000048 0.414724 -0.019325 0.554607 -0.019621 18 H 0.000072 -0.000326 0.407953 -0.015763 -0.019621 0.576759 19 O -0.000145 -0.000072 -0.014283 0.007935 0.000245 0.000300 20 H 0.000021 -0.000007 0.000678 -0.000194 0.000022 -0.000050 21 H -0.000104 -0.000010 0.006552 -0.000120 -0.000517 0.000233 22 O -0.001566 0.002127 -0.033663 0.001222 -0.003717 0.006005 23 H 0.002187 -0.000681 -0.005511 -0.000381 0.004531 0.000370 19 20 21 22 23 1 C 0.138935 -0.011974 -0.029596 -0.054077 0.003659 2 C 0.000050 -0.000807 -0.025666 0.193218 -0.020957 3 C -0.010596 0.002172 0.002451 0.000259 -0.000587 4 H 0.002056 0.000087 -0.000407 -0.000129 0.000020 5 H -0.000993 0.000079 0.000490 0.000016 0.000031 6 H 0.001963 -0.000197 -0.000187 0.000187 -0.000059 7 C -0.039450 0.001076 0.005662 -0.021538 0.001486 8 H -0.000383 -0.000527 0.000556 0.014937 -0.000827 9 H -0.004926 0.003136 -0.000788 0.000167 0.000037 10 H 0.004362 0.000127 0.000229 0.000712 -0.000109 11 C 0.003268 -0.000362 0.001119 -0.024903 -0.000299 12 H 0.000006 -0.000006 -0.000341 0.004533 -0.000080 13 H -0.000145 0.000021 -0.000104 -0.001566 0.002187 14 H -0.000072 -0.000007 -0.000010 0.002127 -0.000681 15 C -0.014283 0.000678 0.006552 -0.033663 -0.005511 16 H 0.007935 -0.000194 -0.000120 0.001222 -0.000381 17 H 0.000245 0.000022 -0.000517 -0.003717 0.004531 18 H 0.000300 -0.000050 0.000233 0.006005 0.000370 19 O 7.379922 0.335643 0.312830 -0.046996 0.001578 20 H 0.335643 0.419090 -0.013628 0.000493 0.000099 21 H 0.312830 -0.013628 0.397691 0.082613 -0.004124 22 O -0.046996 0.000493 0.082613 7.951896 0.329272 23 H 0.001578 0.000099 -0.004124 0.329272 0.468203 Mulliken charges: 1 1 C 0.258144 2 C 0.270019 3 C -0.276145 4 H 0.117027 5 H 0.125212 6 H 0.108433 7 C -0.295298 8 H 0.123233 9 H 0.122819 10 H 0.115958 11 C -0.301354 12 H 0.103427 13 H 0.105051 14 H 0.109641 15 C -0.272952 16 H 0.109782 17 H 0.104078 18 H 0.093011 19 O -0.071249 20 H 0.265029 21 H 0.265062 22 O -0.401068 23 H 0.222140 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.258144 2 C 0.270019 3 C 0.074527 7 C 0.066712 11 C 0.016765 15 C 0.033919 19 O 0.458841 22 O -0.178928 Electronic spatial extent (au): = 978.6992 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -4.0114 Y= -0.1371 Z= -0.8445 Tot= 4.1016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.7067 YY= -38.1521 ZZ= -46.7465 XY= -3.8572 XZ= 2.9066 YZ= 1.6679 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.8284 YY= 1.3830 ZZ= -7.2114 XY= -3.8572 XZ= 2.9066 YZ= 1.6679 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -26.2240 YYY= -2.3875 ZZZ= 13.1739 XYY= 2.8904 XXY= 7.1213 XXZ= -5.5332 XZZ= 1.2245 YZZ= 3.8588 YYZ= -5.1648 XYZ= 0.3809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -307.6202 YYYY= -415.8010 ZZZZ= -346.8377 XXXY= 33.1248 XXXZ= 22.1632 YYYX= 37.3497 YYYZ= 26.7210 ZZZX= 3.6882 ZZZY= 8.5981 XXYY= -134.0601 XXZZ= -118.2032 YYZZ= -124.0976 XXYZ= 3.7291 YYXZ= -1.4666 ZZXY= 15.1372 N-N= 4.586783498231D+02 E-N=-1.809782275813D+03 KE= 3.860627740337D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.230 -0.546 109.847 1.227 2.191 106.477 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32815. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039521 0.000037139 0.000007960 2 6 -0.000006404 -0.000007972 0.000020289 3 6 -0.000153406 -0.000027151 0.000133686 4 1 -0.000502292 -0.000113292 0.000166422 5 1 0.000107061 -0.000430830 0.000109155 6 1 0.000031215 0.000185600 -0.000101085 7 6 0.000141427 0.000094335 0.000077514 8 1 0.000228799 0.000161994 0.000048905 9 1 0.000131791 0.000090628 0.000052224 10 1 0.000126780 0.000065475 0.000222243 11 6 -0.000036816 -0.000003986 -0.000162240 12 1 -0.000009262 0.000109312 -0.000325263 13 1 -0.000038208 -0.000014542 -0.000057807 14 1 -0.000134394 -0.000198943 -0.000233032 15 6 0.000075883 0.000063684 0.000067362 16 1 0.000093226 0.000060759 0.000150023 17 1 0.000071859 0.000058594 0.000091078 18 1 0.000125042 0.000113955 0.000007913 19 8 -0.000076510 0.000108872 -0.000207793 20 1 0.000172062 -0.000043159 -0.000369785 21 1 0.000229635 -0.000003710 -0.000083510 22 8 0.000005344 -0.000382942 0.000051297 23 1 -0.000543313 0.000076180 0.000334445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000543313 RMS 0.000170903 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt137 Step number 1 out of a maximum of 40 Point Number: 67 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09989 NET REACTION COORDINATE UP TO THIS POINT = 6.69027 # OF POINTS ALONG THE PATH = 137 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500163 0.558243 -0.008799 2 6 0 0.418049 -0.685236 -0.143780 3 6 0 -0.451974 1.268341 1.334128 4 1 0 -0.315377 2.336891 1.190217 5 1 0 -1.377351 1.114857 1.884865 6 1 0 0.361773 0.899862 1.951521 7 6 0 -0.445192 1.503630 -1.189505 8 1 0 -0.523589 0.979167 -2.138153 9 1 0 -1.241210 2.244144 -1.111436 10 1 0 0.498326 2.044398 -1.163689 11 6 0 1.865206 -0.267731 -0.368235 12 1 0 2.228782 0.331123 0.466278 13 1 0 2.487336 -1.158948 -0.434141 14 1 0 1.978380 0.301937 -1.286636 15 6 0 0.301876 -1.645933 1.038861 16 1 0 -0.731294 -1.918289 1.243791 17 1 0 0.856637 -2.554533 0.804914 18 1 0 0.736272 -1.224545 1.941792 19 8 0 -1.895898 -0.154633 -0.106543 20 1 0 -2.609652 0.440832 -0.388927 21 1 0 -1.721763 -0.853016 -0.799921 22 8 0 -0.123660 -1.328607 -1.327528 23 1 0 0.204489 -2.231953 -1.389074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.551636 0.000000 3 C 1.519873 2.599541 0.000000 4 H 2.152992 3.383891 1.086816 0.000000 5 H 2.159916 3.252567 1.087746 1.761730 0.000000 6 H 2.168522 2.627925 1.085879 1.761581 1.753629 7 C 1.513553 2.574851 2.534586 2.524728 3.236018 8 H 2.170685 2.763050 3.485037 3.600668 4.114850 9 H 2.146444 3.502966 2.748794 2.482615 3.204941 10 H 2.130589 2.915058 2.782881 2.507697 3.698093 11 C 2.531086 1.522811 3.259889 3.737348 4.183561 12 H 2.779284 2.164235 2.969510 3.319629 3.953583 13 H 3.472004 2.142583 4.202148 4.765987 5.048146 14 H 2.800310 2.171466 3.702561 3.941721 4.688303 15 C 2.568901 1.528095 3.024643 4.033212 3.340282 16 H 2.784890 2.183290 3.200123 4.275794 3.166755 17 H 3.491763 2.141646 4.075156 5.044612 4.429607 18 H 2.917518 2.177552 2.827661 3.788754 3.153322 19 O 1.570293 2.374294 2.487027 3.222937 2.417891 20 H 2.146678 3.239614 2.882580 3.369338 2.672641 21 H 2.027272 2.244430 3.265989 4.014235 3.346523 22 O 2.332596 1.452113 3.733141 4.451031 4.226313 23 H 3.191690 1.997172 4.483172 5.272318 4.941865 6 7 8 9 10 6 H 0.000000 7 C 3.298752 0.000000 8 H 4.185162 1.086803 0.000000 9 H 3.709225 1.090000 1.780251 0.000000 10 H 3.321618 1.087807 1.768786 1.751746 0.000000 11 C 3.000808 3.024920 3.223927 4.063457 2.801259 12 H 2.452577 3.356564 3.844290 4.264935 2.930287 13 H 3.801066 4.032321 4.067046 5.093311 3.840551 14 H 3.668323 2.706881 2.728291 3.764123 2.289509 15 C 2.705109 3.929818 4.203089 4.705060 4.302135 16 H 3.104457 4.208599 4.458243 4.809673 4.796959 17 H 3.673207 4.705438 4.801427 5.576797 5.015372 18 H 2.157186 4.317849 4.805159 5.026375 4.515155 19 O 3.231820 2.455033 2.701143 2.681895 3.418421 20 H 3.810220 2.540738 2.775113 2.376255 3.582068 21 H 3.870935 2.708355 2.565810 3.149662 3.668260 22 O 3.994231 2.853769 2.478483 3.749688 3.433784 23 H 4.581766 3.796905 3.376760 4.711960 4.292356 11 12 13 14 15 11 C 0.000000 12 H 1.089599 0.000000 13 H 1.088879 1.760090 0.000000 14 H 1.086642 1.770949 1.766343 0.000000 15 C 2.514629 2.819499 2.680135 3.465948 0.000000 16 H 3.473439 3.798214 3.708319 4.321434 1.087940 17 H 2.760969 3.213171 2.478324 3.713799 1.089975 18 H 2.743394 2.612438 2.952217 3.780969 1.086993 19 O 3.771892 4.192501 4.508736 4.075672 2.892427 20 H 4.530656 4.914658 5.342343 4.677095 3.856185 21 H 3.659953 4.314192 4.236024 3.906644 2.846919 22 O 2.449752 3.392112 2.764819 2.660623 2.425195 23 H 2.767356 3.756255 2.697152 3.094799 2.499554 16 17 18 19 20 16 H 0.000000 17 H 1.766053 0.000000 18 H 1.766985 1.753810 0.000000 19 O 2.508024 3.763870 3.502671 0.000000 20 H 3.429205 4.734198 4.404650 0.971476 0.000000 21 H 2.508504 3.481207 3.700941 0.999417 1.622130 22 O 2.707143 2.647864 3.382125 2.451499 3.192498 23 H 2.811770 2.311480 3.520275 3.220523 4.007925 21 22 23 21 H 0.000000 22 O 1.748854 0.000000 23 H 2.441109 0.963070 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3402561 1.7473187 1.7245360 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.7504985600 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.7142419259 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32817. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.79D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000890 -0.000050 -0.000129 Rot= 1.000000 0.000030 0.000046 0.000173 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1405. Iteration 1 A*A^-1 deviation from orthogonality is 1.33D-15 for 1415 776. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1405. Iteration 1 A^-1*A deviation from orthogonality is 9.83D-16 for 1188 965. Error on total polarization charges = 0.00934 SCF Done: E(RB3LYP) = -388.134640329 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18628020D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27393 -19.17554 -10.30354 -10.27755 -10.19605 Alpha occ. eigenvalues -- -10.19522 -10.18531 -10.18431 -1.16761 -1.07000 Alpha occ. eigenvalues -- -0.86482 -0.79164 -0.74048 -0.71925 -0.69874 Alpha occ. eigenvalues -- -0.64473 -0.61235 -0.55066 -0.52917 -0.51026 Alpha occ. eigenvalues -- -0.49297 -0.46888 -0.45248 -0.43283 -0.42733 Alpha occ. eigenvalues -- -0.42645 -0.41697 -0.40861 -0.39942 -0.38619 Alpha occ. eigenvalues -- -0.38169 -0.36345 -0.33008 Alpha virt. eigenvalues -- -0.01850 0.01310 0.02593 0.04705 0.06091 Alpha virt. eigenvalues -- 0.06548 0.07432 0.07556 0.08458 0.09698 Alpha virt. eigenvalues -- 0.10326 0.10958 0.11949 0.12246 0.12981 Alpha virt. eigenvalues -- 0.13613 0.14317 0.14768 0.15662 0.17480 Alpha virt. eigenvalues -- 0.17613 0.20003 0.21321 0.22374 0.23352 Alpha virt. eigenvalues -- 0.24376 0.25364 0.26049 0.26903 0.28731 Alpha virt. eigenvalues -- 0.29521 0.30843 0.32605 0.34697 0.36099 Alpha virt. eigenvalues -- 0.36249 0.37203 0.38107 0.38461 0.38881 Alpha virt. eigenvalues -- 0.39564 0.40179 0.40622 0.41499 0.41929 Alpha virt. eigenvalues -- 0.42791 0.43155 0.43733 0.44192 0.45082 Alpha virt. eigenvalues -- 0.45706 0.46029 0.47108 0.48020 0.49506 Alpha virt. eigenvalues -- 0.50196 0.50706 0.53010 0.54714 0.54879 Alpha virt. eigenvalues -- 0.57128 0.57563 0.60249 0.63683 0.65550 Alpha virt. eigenvalues -- 0.65989 0.67018 0.68658 0.69128 0.71122 Alpha virt. eigenvalues -- 0.72926 0.75694 0.78622 0.79097 0.81363 Alpha virt. eigenvalues -- 0.83203 0.83806 0.85018 0.87527 0.88346 Alpha virt. eigenvalues -- 0.89318 0.90185 0.91652 0.92330 0.93473 Alpha virt. eigenvalues -- 0.93946 0.95765 0.96189 0.97293 0.98579 Alpha virt. eigenvalues -- 0.99480 1.01631 1.02103 1.02844 1.03620 Alpha virt. eigenvalues -- 1.05374 1.06589 1.08171 1.08589 1.09908 Alpha virt. eigenvalues -- 1.10335 1.12732 1.14343 1.15443 1.16755 Alpha virt. eigenvalues -- 1.18536 1.20122 1.20784 1.22053 1.23004 Alpha virt. eigenvalues -- 1.25282 1.26010 1.27303 1.28001 1.29715 Alpha virt. eigenvalues -- 1.30952 1.32253 1.32617 1.34192 1.35446 Alpha virt. eigenvalues -- 1.37452 1.39114 1.39579 1.40694 1.41228 Alpha virt. eigenvalues -- 1.43009 1.44287 1.45712 1.47713 1.48567 Alpha virt. eigenvalues -- 1.49525 1.50261 1.50648 1.51788 1.52612 Alpha virt. eigenvalues -- 1.53313 1.54928 1.56303 1.57237 1.57564 Alpha virt. eigenvalues -- 1.59009 1.60753 1.62020 1.63812 1.66316 Alpha virt. eigenvalues -- 1.66487 1.68668 1.70874 1.75023 1.78674 Alpha virt. eigenvalues -- 1.81886 1.83327 1.85604 1.86837 1.88286 Alpha virt. eigenvalues -- 1.90508 1.93217 1.95016 1.98098 2.00058 Alpha virt. eigenvalues -- 2.03852 2.05178 2.05601 2.07609 2.08977 Alpha virt. eigenvalues -- 2.13115 2.17546 2.19280 2.20813 2.24374 Alpha virt. eigenvalues -- 2.26366 2.28328 2.29185 2.40958 2.42068 Alpha virt. eigenvalues -- 2.45607 2.46931 2.47681 2.48029 2.50786 Alpha virt. eigenvalues -- 2.51149 2.53855 2.54151 2.55697 2.59155 Alpha virt. eigenvalues -- 2.61430 2.64144 2.66558 2.66673 2.69232 Alpha virt. eigenvalues -- 2.70946 2.73328 2.74209 2.76317 2.76826 Alpha virt. eigenvalues -- 2.77528 2.78876 2.80147 2.81066 2.82579 Alpha virt. eigenvalues -- 2.83652 2.84225 2.86896 2.87968 2.88500 Alpha virt. eigenvalues -- 2.90363 2.91453 2.92023 2.93038 2.94742 Alpha virt. eigenvalues -- 2.96599 2.98965 2.99835 3.01068 3.02115 Alpha virt. eigenvalues -- 3.03544 3.03819 3.05528 3.07730 3.07964 Alpha virt. eigenvalues -- 3.09133 3.11034 3.11891 3.12139 3.14335 Alpha virt. eigenvalues -- 3.17346 3.19718 3.20473 3.21188 3.21617 Alpha virt. eigenvalues -- 3.24500 3.25256 3.26698 3.27493 3.29922 Alpha virt. eigenvalues -- 3.30739 3.31542 3.32660 3.33684 3.34440 Alpha virt. eigenvalues -- 3.35595 3.37066 3.37982 3.39211 3.39452 Alpha virt. eigenvalues -- 3.41797 3.42814 3.43634 3.44728 3.44876 Alpha virt. eigenvalues -- 3.46165 3.48129 3.48509 3.49934 3.50944 Alpha virt. eigenvalues -- 3.52759 3.54620 3.55765 3.56223 3.58353 Alpha virt. eigenvalues -- 3.59360 3.60274 3.63009 3.64606 3.66093 Alpha virt. eigenvalues -- 3.67310 3.69189 3.70388 3.71833 3.73367 Alpha virt. eigenvalues -- 3.74140 3.75623 3.76982 3.81217 3.81980 Alpha virt. eigenvalues -- 3.83311 3.84136 3.86710 3.88123 3.89109 Alpha virt. eigenvalues -- 3.91005 3.93099 3.93959 3.94626 3.95557 Alpha virt. eigenvalues -- 3.96185 3.97502 3.98761 4.00629 4.01272 Alpha virt. eigenvalues -- 4.02345 4.03082 4.04279 4.05422 4.06589 Alpha virt. eigenvalues -- 4.07885 4.08810 4.09627 4.10408 4.11952 Alpha virt. eigenvalues -- 4.13755 4.15164 4.15183 4.15758 4.16651 Alpha virt. eigenvalues -- 4.20205 4.20923 4.21247 4.21389 4.22878 Alpha virt. eigenvalues -- 4.24255 4.25613 4.27501 4.28566 4.29561 Alpha virt. eigenvalues -- 4.29642 4.33036 4.34041 4.34570 4.36231 Alpha virt. eigenvalues -- 4.37168 4.41356 4.43297 4.45924 4.46963 Alpha virt. eigenvalues -- 4.47974 4.48805 4.53155 4.54661 4.56260 Alpha virt. eigenvalues -- 4.57638 4.60522 4.61564 4.62096 4.63207 Alpha virt. eigenvalues -- 4.65911 4.66622 4.67761 4.68577 4.69812 Alpha virt. eigenvalues -- 4.72584 4.73868 4.75034 4.76399 4.79150 Alpha virt. eigenvalues -- 4.79260 4.80831 4.82693 4.84167 4.85869 Alpha virt. eigenvalues -- 4.95384 4.97846 4.99312 5.01806 5.06286 Alpha virt. eigenvalues -- 5.08249 5.09335 5.11236 5.12382 5.14554 Alpha virt. eigenvalues -- 5.15880 5.17087 5.19801 5.22625 5.23737 Alpha virt. eigenvalues -- 5.25222 5.26335 5.27862 5.29252 5.30557 Alpha virt. eigenvalues -- 5.33661 5.34795 5.35773 5.37189 5.38975 Alpha virt. eigenvalues -- 5.39587 5.42511 5.43100 5.44119 5.45071 Alpha virt. eigenvalues -- 5.47338 5.49976 5.52316 5.53635 5.57460 Alpha virt. eigenvalues -- 5.59468 5.63014 5.64919 5.65239 5.65355 Alpha virt. eigenvalues -- 5.69675 5.70563 5.73605 5.73881 5.76984 Alpha virt. eigenvalues -- 5.79267 5.91089 6.02629 6.05282 6.37416 Alpha virt. eigenvalues -- 6.49164 6.55508 6.63573 6.67954 6.68991 Alpha virt. eigenvalues -- 6.69737 6.81069 6.87428 6.90151 6.94370 Alpha virt. eigenvalues -- 7.07816 7.20240 7.26827 7.36778 7.43635 Alpha virt. eigenvalues -- 7.50002 7.79633 22.60228 22.71048 23.57771 Alpha virt. eigenvalues -- 23.63368 23.72249 23.78180 44.15084 44.33207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.139326 0.265927 0.267964 -0.035977 -0.019382 -0.054500 2 C 0.265927 4.912985 -0.029893 0.002714 -0.001554 0.009296 3 C 0.267964 -0.029893 4.872191 0.419100 0.392265 0.427986 4 H -0.035977 0.002714 0.419100 0.542733 -0.015020 -0.022212 5 H -0.019382 -0.001554 0.392265 -0.015020 0.528815 -0.014918 6 H -0.054500 0.009296 0.427986 -0.022212 -0.014918 0.551449 7 C 0.325479 -0.030139 -0.045360 -0.009649 0.003428 0.002341 8 H -0.021592 -0.013842 0.008175 0.000367 -0.000399 -0.000226 9 H -0.031778 0.009785 -0.012368 0.001039 0.000275 0.000152 10 H -0.037504 -0.011030 -0.001199 -0.001566 0.000122 -0.000014 11 C -0.055463 0.327969 -0.001772 -0.000174 0.000352 -0.002173 12 H 0.005032 -0.044927 -0.000281 -0.000113 0.000068 0.000083 13 H 0.009584 -0.029409 -0.000304 0.000027 0.000004 -0.000084 14 H -0.012887 -0.029913 0.000288 -0.000014 -0.000051 0.000200 15 C -0.039066 0.336412 -0.009034 0.000224 0.000764 -0.008114 16 H -0.012637 -0.021118 -0.000563 -0.000047 0.000090 0.000497 17 H 0.011059 -0.037276 0.000128 0.000010 0.000008 0.000060 18 H -0.008770 -0.030979 -0.003810 0.000205 -0.000100 -0.000162 19 O 0.140338 -0.000003 -0.011093 0.002002 -0.000909 0.002042 20 H -0.012187 -0.000798 0.002314 0.000094 0.000034 -0.000197 21 H -0.029975 -0.026029 0.002439 -0.000410 0.000487 -0.000188 22 O -0.054108 0.193594 0.000244 -0.000130 0.000020 0.000188 23 H 0.003637 -0.021039 -0.000586 0.000020 0.000031 -0.000059 7 8 9 10 11 12 1 C 0.325479 -0.021592 -0.031778 -0.037504 -0.055463 0.005032 2 C -0.030139 -0.013842 0.009785 -0.011030 0.327969 -0.044927 3 C -0.045360 0.008175 -0.012368 -0.001199 -0.001772 -0.000281 4 H -0.009649 0.000367 0.001039 -0.001566 -0.000174 -0.000113 5 H 0.003428 -0.000399 0.000275 0.000122 0.000352 0.000068 6 H 0.002341 -0.000226 0.000152 -0.000014 -0.002173 0.000083 7 C 4.874178 0.405960 0.416513 0.404023 0.000617 -0.002114 8 H 0.405960 0.517085 -0.017868 -0.014841 -0.000941 0.000326 9 H 0.416513 -0.017868 0.532198 -0.017887 -0.000157 -0.000059 10 H 0.404023 -0.014841 -0.017887 0.561310 0.000885 0.000020 11 C 0.000617 -0.000941 -0.000157 0.000885 4.880232 0.413163 12 H -0.002114 0.000326 -0.000059 0.000020 0.413163 0.562581 13 H 0.000404 -0.000227 0.000023 0.000079 0.402727 -0.017554 14 H -0.000085 0.000940 0.000269 -0.003887 0.415062 -0.015792 15 C 0.002717 0.000361 -0.000364 -0.000024 -0.048638 -0.008682 16 H 0.000094 -0.000009 -0.000029 -0.000034 0.008520 -0.000185 17 H -0.000416 -0.000031 0.000018 -0.000010 -0.012833 0.000744 18 H 0.000330 -0.000107 -0.000010 -0.000047 -0.005273 0.000003 19 O -0.039741 -0.000342 -0.004952 0.004362 0.003260 0.000007 20 H 0.001056 -0.000521 0.003162 0.000129 -0.000365 -0.000007 21 H 0.005886 0.000535 -0.000789 0.000223 0.001159 -0.000346 22 O -0.021258 0.014735 0.000145 0.000716 -0.024719 0.004508 23 H 0.001449 -0.000807 0.000038 -0.000106 -0.000217 -0.000087 13 14 15 16 17 18 1 C 0.009584 -0.012887 -0.039066 -0.012637 0.011059 -0.008770 2 C -0.029409 -0.029913 0.336412 -0.021118 -0.037276 -0.030979 3 C -0.000304 0.000288 -0.009034 -0.000563 0.000128 -0.003810 4 H 0.000027 -0.000014 0.000224 -0.000047 0.000010 0.000205 5 H 0.000004 -0.000051 0.000764 0.000090 0.000008 -0.000100 6 H -0.000084 0.000200 -0.008114 0.000497 0.000060 -0.000162 7 C 0.000404 -0.000085 0.002717 0.000094 -0.000416 0.000330 8 H -0.000227 0.000940 0.000361 -0.000009 -0.000031 -0.000107 9 H 0.000023 0.000269 -0.000364 -0.000029 0.000018 -0.000010 10 H 0.000079 -0.003887 -0.000024 -0.000034 -0.000010 -0.000047 11 C 0.402727 0.415062 -0.048638 0.008520 -0.012833 -0.005273 12 H -0.017554 -0.015792 -0.008682 -0.000185 0.000744 0.000003 13 H 0.557650 -0.021832 -0.010045 0.000071 0.003373 0.000062 14 H -0.021832 0.549736 0.007754 -0.000354 -0.000046 -0.000324 15 C -0.010045 0.007754 4.869001 0.403315 0.415005 0.407692 16 H 0.000071 -0.000354 0.403315 0.538751 -0.019369 -0.015689 17 H 0.003373 -0.000046 0.415005 -0.019369 0.554382 -0.019639 18 H 0.000062 -0.000324 0.407692 -0.015689 -0.019639 0.576613 19 O -0.000145 -0.000069 -0.014133 0.007848 0.000235 0.000290 20 H 0.000021 -0.000007 0.000663 -0.000197 0.000022 -0.000048 21 H -0.000109 -0.000007 0.006669 -0.000098 -0.000528 0.000224 22 O -0.001521 0.002096 -0.034074 0.001258 -0.003764 0.005989 23 H 0.002131 -0.000673 -0.005405 -0.000380 0.004556 0.000376 19 20 21 22 23 1 C 0.140338 -0.012187 -0.029975 -0.054108 0.003637 2 C -0.000003 -0.000798 -0.026029 0.193594 -0.021039 3 C -0.011093 0.002314 0.002439 0.000244 -0.000586 4 H 0.002002 0.000094 -0.000410 -0.000130 0.000020 5 H -0.000909 0.000034 0.000487 0.000020 0.000031 6 H 0.002042 -0.000197 -0.000188 0.000188 -0.000059 7 C -0.039741 0.001056 0.005886 -0.021258 0.001449 8 H -0.000342 -0.000521 0.000535 0.014735 -0.000807 9 H -0.004952 0.003162 -0.000789 0.000145 0.000038 10 H 0.004362 0.000129 0.000223 0.000716 -0.000106 11 C 0.003260 -0.000365 0.001159 -0.024719 -0.000217 12 H 0.000007 -0.000007 -0.000346 0.004508 -0.000087 13 H -0.000145 0.000021 -0.000109 -0.001521 0.002131 14 H -0.000069 -0.000007 -0.000007 0.002096 -0.000673 15 C -0.014133 0.000663 0.006669 -0.034074 -0.005405 16 H 0.007848 -0.000197 -0.000098 0.001258 -0.000380 17 H 0.000235 0.000022 -0.000528 -0.003764 0.004556 18 H 0.000290 -0.000048 0.000224 0.005989 0.000376 19 O 7.382134 0.335661 0.312205 -0.048268 0.001633 20 H 0.335661 0.419103 -0.013524 0.000559 0.000099 21 H 0.312205 -0.013524 0.396659 0.084656 -0.004241 22 O -0.048268 0.000559 0.084656 7.948743 0.329675 23 H 0.001633 0.000099 -0.004241 0.329675 0.467459 Mulliken charges: 1 1 C 0.257480 2 C 0.269266 3 C -0.276831 4 H 0.116775 5 H 0.125570 6 H 0.108553 7 C -0.295712 8 H 0.123268 9 H 0.122643 10 H 0.116281 11 C -0.301219 12 H 0.103612 13 H 0.105074 14 H 0.109594 15 C -0.272995 16 H 0.110265 17 H 0.104311 18 H 0.093174 19 O -0.072363 20 H 0.264934 21 H 0.265104 22 O -0.399283 23 H 0.222499 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.257480 2 C 0.269266 3 C 0.074067 7 C 0.066481 11 C 0.017060 15 C 0.034755 19 O 0.457674 22 O -0.176784 Electronic spatial extent (au): = 978.6602 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9904 Y= -0.1570 Z= -0.8582 Tot= 4.0847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.8343 YY= -38.0845 ZZ= -46.7330 XY= -3.8213 XZ= 2.9868 YZ= 1.6225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.7163 YY= 1.4661 ZZ= -7.1824 XY= -3.8213 XZ= 2.9868 YZ= 1.6225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.7639 YYY= -2.6527 ZZZ= 13.2094 XYY= 2.7983 XXY= 7.1768 XXZ= -5.6518 XZZ= 1.1334 YZZ= 3.9112 YYZ= -5.1618 XYZ= 0.3619 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.2813 YYYY= -415.0881 ZZZZ= -347.0792 XXXY= 33.0994 XXXZ= 22.7701 YYYX= 37.5012 YYYZ= 26.7805 ZZZX= 3.8874 ZZZY= 8.3444 XXYY= -134.1447 XXZZ= -118.0032 YYZZ= -124.3343 XXYZ= 3.4928 YYXZ= -1.1389 ZZXY= 15.2926 N-N= 4.587142419259D+02 E-N=-1.809847838861D+03 KE= 3.860628371592D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.213 -0.547 109.867 1.254 2.184 106.458 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32817. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036172 0.000036432 0.000000904 2 6 -0.000011739 -0.000010301 0.000018941 3 6 -0.000157761 -0.000005045 0.000178047 4 1 -0.000576136 -0.000180915 0.000171873 5 1 0.000224072 -0.000476780 0.000100801 6 1 0.000028998 0.000261629 -0.000174069 7 6 0.000139021 0.000082535 0.000081868 8 1 0.000236124 0.000156413 0.000045403 9 1 0.000123826 0.000079642 0.000036037 10 1 0.000113637 0.000065955 0.000218083 11 6 -0.000034616 -0.000013024 -0.000147379 12 1 -0.000005286 0.000090244 -0.000304409 13 1 -0.000039271 -0.000025990 -0.000048166 14 1 -0.000125032 -0.000200630 -0.000216640 15 6 0.000061321 0.000067054 0.000073045 16 1 0.000077060 0.000079381 0.000155852 17 1 0.000049073 0.000051380 0.000096893 18 1 0.000115017 0.000118860 0.000008283 19 8 -0.000058452 0.000092722 -0.000192569 20 1 0.000132665 -0.000008601 -0.000360201 21 1 0.000194120 -0.000003038 -0.000084075 22 8 -0.000049412 -0.000181150 0.000063176 23 1 -0.000401059 -0.000076773 0.000278302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000576136 RMS 0.000165601 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt138 Step number 1 out of a maximum of 40 Point Number: 68 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 6.79012 # OF POINTS ALONG THE PATH = 138 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.500915 0.558711 -0.008448 2 6 0 0.417179 -0.685513 -0.143172 3 6 0 -0.456319 1.265473 1.336376 4 1 0 -0.338692 2.336822 1.195707 5 1 0 -1.374903 1.093403 1.893155 6 1 0 0.368381 0.908626 1.946375 7 6 0 -0.440026 1.506922 -1.186569 8 1 0 -0.514143 0.984971 -2.137012 9 1 0 -1.236406 2.247247 -1.110152 10 1 0 0.503408 2.047558 -1.154958 11 6 0 1.863533 -0.269192 -0.373890 12 1 0 2.229126 0.335263 0.455665 13 1 0 2.485790 -1.160539 -0.435978 14 1 0 1.973756 0.294686 -1.296198 15 6 0 0.303969 -1.643365 1.041760 16 1 0 -0.728764 -1.914947 1.250111 17 1 0 0.858185 -2.552581 0.808856 18 1 0 0.740833 -1.219577 1.942382 19 8 0 -1.895990 -0.152585 -0.112930 20 1 0 -2.606697 0.442400 -0.403690 21 1 0 -1.714594 -0.853299 -0.803773 22 8 0 -0.127880 -1.331718 -1.324534 23 1 0 0.191169 -2.238767 -1.379082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552141 0.000000 3 C 1.519886 2.599694 0.000000 4 H 2.153598 3.390936 1.086928 0.000000 5 H 2.160056 3.243875 1.087845 1.762458 0.000000 6 H 2.167822 2.628663 1.086080 1.761590 1.753857 7 C 1.513532 2.574927 2.534524 2.524726 3.244948 8 H 2.170865 2.762838 3.485176 3.600736 4.122488 9 H 2.146125 3.502924 2.749166 2.476066 3.220309 10 H 2.130684 2.915617 2.781992 2.513649 3.705328 11 C 2.531717 1.522660 3.265260 3.755628 4.181343 12 H 2.778210 2.164195 2.975325 3.338800 3.953502 13 H 3.472608 2.142554 4.205090 4.782429 5.040839 14 H 2.802143 2.170988 3.711891 3.965769 4.692913 15 C 2.569030 1.527862 3.020957 4.034675 3.321654 16 H 2.784756 2.183101 3.193233 4.269971 3.143432 17 H 3.492173 2.141678 4.072313 5.048606 4.410848 18 H 2.917188 2.177042 2.824162 3.790893 3.135066 19 O 1.569424 2.373958 2.486771 3.214787 2.418345 20 H 2.145708 3.237883 2.886071 3.360172 2.686376 21 H 2.024680 2.238080 3.263846 4.008478 3.343420 22 O 2.333444 1.452682 3.732789 4.455810 4.217795 23 H 3.191159 1.997786 4.480251 5.276960 4.925796 6 7 8 9 10 6 H 0.000000 7 C 3.290413 0.000000 8 H 4.178364 1.086861 0.000000 9 H 3.702649 1.090020 1.780294 0.000000 10 H 3.306610 1.087821 1.768878 1.751810 0.000000 11 C 3.001061 3.020168 3.214789 4.060071 2.797739 12 H 2.452210 3.345757 3.830093 4.256451 2.916190 13 H 3.800062 4.029781 4.061567 5.091391 3.839096 14 H 3.669936 2.703308 2.715345 3.761947 2.292254 15 C 2.708345 3.929795 4.205003 4.705353 4.299798 16 H 3.108226 4.210696 4.464100 4.811694 4.796253 17 H 3.676113 4.706021 4.803717 5.577477 5.014350 18 H 2.160551 4.314923 4.803796 5.024571 4.508221 19 O 3.239488 2.454891 2.701933 2.681174 3.418122 20 H 3.819851 2.537827 2.770843 2.373659 3.579621 21 H 3.873820 2.709556 2.568627 3.152129 3.668492 22 O 3.995530 2.859081 2.485230 3.752837 3.441916 23 H 4.582155 3.803373 3.385913 4.715360 4.303522 11 12 13 14 15 11 C 0.000000 12 H 1.089580 0.000000 13 H 1.088833 1.760207 0.000000 14 H 1.086628 1.770842 1.766306 0.000000 15 C 2.514887 2.822181 2.679024 3.465585 0.000000 16 H 3.473599 3.800487 3.707476 4.320854 1.087982 17 H 2.761064 3.216188 2.477194 3.712503 1.089987 18 H 2.743866 2.615888 2.950416 3.781731 1.086999 19 O 3.770373 4.192598 4.507807 4.071253 2.897509 20 H 4.526612 4.912754 5.338902 4.668933 3.861570 21 H 3.650887 4.307179 4.227635 3.894134 2.846893 22 O 2.449166 3.391668 2.765883 2.657606 2.425483 23 H 2.772443 3.761010 2.705052 3.098850 2.495537 16 17 18 19 20 16 H 0.000000 17 H 1.766264 0.000000 18 H 1.767058 1.753725 0.000000 19 O 2.515197 3.767644 3.509361 0.000000 20 H 3.437845 4.737677 4.412729 0.971418 0.000000 21 H 2.513444 3.479558 3.701980 1.000584 1.623191 22 O 2.707400 2.648430 3.382304 2.446334 3.184334 23 H 2.804245 2.308779 3.517528 3.211156 3.996010 21 22 23 21 H 0.000000 22 O 1.737164 0.000000 23 H 2.425373 0.963071 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3404153 1.7471605 1.7248808 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.7803092678 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.7440460868 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15759 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.78D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000878 -0.000034 -0.000158 Rot= 1.000000 0.000027 0.000097 0.000168 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6324912. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1437. Iteration 1 A*A^-1 deviation from orthogonality is 1.83D-15 for 1450 792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1437. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 1434 752. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.134773249 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.17958547D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27351 -19.17615 -10.30343 -10.27774 -10.19610 Alpha occ. eigenvalues -- -10.19516 -10.18545 -10.18432 -1.16738 -1.07036 Alpha occ. eigenvalues -- -0.86482 -0.79167 -0.74059 -0.71913 -0.69894 Alpha occ. eigenvalues -- -0.64424 -0.61237 -0.55080 -0.52937 -0.51007 Alpha occ. eigenvalues -- -0.49281 -0.46900 -0.45299 -0.43276 -0.42723 Alpha occ. eigenvalues -- -0.42646 -0.41690 -0.40861 -0.39942 -0.38644 Alpha occ. eigenvalues -- -0.38169 -0.36354 -0.33065 Alpha virt. eigenvalues -- -0.01826 0.01343 0.02596 0.04705 0.06088 Alpha virt. eigenvalues -- 0.06563 0.07443 0.07567 0.08447 0.09691 Alpha virt. eigenvalues -- 0.10328 0.10952 0.11928 0.12232 0.12927 Alpha virt. eigenvalues -- 0.13615 0.14315 0.14797 0.15679 0.17477 Alpha virt. eigenvalues -- 0.17639 0.20051 0.21284 0.22415 0.23271 Alpha virt. eigenvalues -- 0.24370 0.25384 0.26045 0.26896 0.28727 Alpha virt. eigenvalues -- 0.29547 0.30827 0.32600 0.34678 0.36131 Alpha virt. eigenvalues -- 0.36286 0.37225 0.38109 0.38427 0.38886 Alpha virt. eigenvalues -- 0.39576 0.40142 0.40601 0.41490 0.41897 Alpha virt. eigenvalues -- 0.42775 0.43141 0.43714 0.44173 0.45053 Alpha virt. eigenvalues -- 0.45729 0.45976 0.47057 0.48034 0.49485 Alpha virt. eigenvalues -- 0.50166 0.50711 0.53003 0.54712 0.54814 Alpha virt. eigenvalues -- 0.57213 0.57660 0.60309 0.63633 0.65666 Alpha virt. eigenvalues -- 0.65989 0.66985 0.68733 0.69071 0.70995 Alpha virt. eigenvalues -- 0.72973 0.75692 0.78577 0.79130 0.81294 Alpha virt. eigenvalues -- 0.83267 0.83910 0.85104 0.87542 0.88277 Alpha virt. eigenvalues -- 0.89307 0.90088 0.91604 0.92392 0.93415 Alpha virt. eigenvalues -- 0.94007 0.95661 0.96222 0.97221 0.98498 Alpha virt. eigenvalues -- 0.99464 1.01578 1.02185 1.03040 1.03599 Alpha virt. eigenvalues -- 1.05308 1.06611 1.08229 1.08606 1.09827 Alpha virt. eigenvalues -- 1.10317 1.12656 1.14420 1.15602 1.16702 Alpha virt. eigenvalues -- 1.18608 1.20139 1.20857 1.22024 1.22995 Alpha virt. eigenvalues -- 1.25322 1.26104 1.27333 1.27979 1.29757 Alpha virt. eigenvalues -- 1.30885 1.32248 1.32532 1.34050 1.35680 Alpha virt. eigenvalues -- 1.37445 1.39039 1.39639 1.40789 1.41074 Alpha virt. eigenvalues -- 1.43047 1.44245 1.45711 1.47656 1.48572 Alpha virt. eigenvalues -- 1.49609 1.50234 1.50646 1.51780 1.52655 Alpha virt. eigenvalues -- 1.53319 1.55063 1.56312 1.57235 1.57726 Alpha virt. eigenvalues -- 1.59010 1.60783 1.61888 1.63945 1.66353 Alpha virt. eigenvalues -- 1.66547 1.68595 1.70881 1.74929 1.78802 Alpha virt. eigenvalues -- 1.81641 1.83270 1.85441 1.86858 1.88394 Alpha virt. eigenvalues -- 1.90415 1.93222 1.94944 1.98058 2.00095 Alpha virt. eigenvalues -- 2.03819 2.05181 2.05594 2.07732 2.08997 Alpha virt. eigenvalues -- 2.12918 2.17627 2.19180 2.20737 2.24406 Alpha virt. eigenvalues -- 2.26371 2.28369 2.29136 2.40981 2.42111 Alpha virt. eigenvalues -- 2.45598 2.46900 2.47728 2.48015 2.50813 Alpha virt. eigenvalues -- 2.51029 2.53916 2.54096 2.55638 2.59408 Alpha virt. eigenvalues -- 2.61468 2.64177 2.66553 2.66746 2.69324 Alpha virt. eigenvalues -- 2.71001 2.73351 2.74026 2.76314 2.76815 Alpha virt. eigenvalues -- 2.77408 2.78863 2.80101 2.81015 2.82484 Alpha virt. eigenvalues -- 2.83652 2.84181 2.87034 2.87902 2.88456 Alpha virt. eigenvalues -- 2.90215 2.91315 2.91819 2.92869 2.94906 Alpha virt. eigenvalues -- 2.96725 2.98830 2.99886 3.01090 3.02205 Alpha virt. eigenvalues -- 3.03520 3.03698 3.05469 3.07707 3.08055 Alpha virt. eigenvalues -- 3.09241 3.10953 3.11829 3.12088 3.14321 Alpha virt. eigenvalues -- 3.17157 3.19825 3.20532 3.21148 3.21700 Alpha virt. eigenvalues -- 3.24418 3.25296 3.26674 3.27571 3.29880 Alpha virt. eigenvalues -- 3.30832 3.31573 3.32593 3.33662 3.34564 Alpha virt. eigenvalues -- 3.35681 3.37335 3.38069 3.39307 3.39598 Alpha virt. eigenvalues -- 3.41822 3.42724 3.43679 3.44823 3.44913 Alpha virt. eigenvalues -- 3.46248 3.48078 3.48579 3.49861 3.50965 Alpha virt. eigenvalues -- 3.52849 3.54714 3.55880 3.56321 3.58362 Alpha virt. eigenvalues -- 3.59481 3.60218 3.63003 3.64638 3.66026 Alpha virt. eigenvalues -- 3.67317 3.69196 3.70405 3.71880 3.73377 Alpha virt. eigenvalues -- 3.74270 3.75745 3.76983 3.81191 3.82104 Alpha virt. eigenvalues -- 3.83373 3.84123 3.86679 3.88197 3.89125 Alpha virt. eigenvalues -- 3.91067 3.93133 3.93915 3.94665 3.95540 Alpha virt. eigenvalues -- 3.96384 3.97506 3.98684 4.00715 4.01200 Alpha virt. eigenvalues -- 4.02560 4.02935 4.04250 4.05306 4.06609 Alpha virt. eigenvalues -- 4.08027 4.08877 4.09746 4.10325 4.12038 Alpha virt. eigenvalues -- 4.13740 4.15064 4.15226 4.15740 4.16770 Alpha virt. eigenvalues -- 4.20203 4.20856 4.21167 4.21474 4.22847 Alpha virt. eigenvalues -- 4.24273 4.25824 4.27544 4.28769 4.29673 Alpha virt. eigenvalues -- 4.29768 4.33076 4.34027 4.34661 4.36321 Alpha virt. eigenvalues -- 4.37219 4.41340 4.43303 4.45760 4.47122 Alpha virt. eigenvalues -- 4.48229 4.48732 4.53026 4.54869 4.56231 Alpha virt. eigenvalues -- 4.57686 4.60440 4.61525 4.62102 4.63140 Alpha virt. eigenvalues -- 4.65903 4.66667 4.67760 4.68626 4.69871 Alpha virt. eigenvalues -- 4.72580 4.73924 4.75056 4.76360 4.79094 Alpha virt. eigenvalues -- 4.79274 4.80858 4.82791 4.84057 4.85887 Alpha virt. eigenvalues -- 4.95454 4.97773 4.99301 5.01792 5.06351 Alpha virt. eigenvalues -- 5.08144 5.09309 5.11173 5.12398 5.14544 Alpha virt. eigenvalues -- 5.16058 5.17088 5.19840 5.22658 5.23689 Alpha virt. eigenvalues -- 5.25202 5.26278 5.27893 5.29245 5.30547 Alpha virt. eigenvalues -- 5.33657 5.34789 5.35702 5.37132 5.38986 Alpha virt. eigenvalues -- 5.39500 5.42400 5.43257 5.44142 5.44864 Alpha virt. eigenvalues -- 5.47413 5.50018 5.52252 5.53667 5.57444 Alpha virt. eigenvalues -- 5.59480 5.63035 5.64917 5.65305 5.65406 Alpha virt. eigenvalues -- 5.69712 5.70503 5.73575 5.73834 5.76859 Alpha virt. eigenvalues -- 5.79352 5.91097 6.02732 6.05176 6.37217 Alpha virt. eigenvalues -- 6.49264 6.55548 6.63351 6.67892 6.68945 Alpha virt. eigenvalues -- 6.69752 6.81327 6.88028 6.90113 6.94366 Alpha virt. eigenvalues -- 7.08019 7.20478 7.26967 7.36696 7.43462 Alpha virt. eigenvalues -- 7.50095 7.79555 22.60231 22.70930 23.57842 Alpha virt. eigenvalues -- 23.63371 23.72239 23.78276 44.15036 44.33207 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.143054 0.264259 0.267753 -0.035759 -0.019483 -0.054793 2 C 0.264259 4.915435 -0.029991 0.002987 -0.002000 0.009637 3 C 0.267753 -0.029991 4.873837 0.418719 0.392573 0.427705 4 H -0.035759 0.002987 0.418719 0.543031 -0.015212 -0.022075 5 H -0.019483 -0.002000 0.392573 -0.015212 0.528458 -0.014844 6 H -0.054793 0.009637 0.427705 -0.022075 -0.014844 0.551570 7 C 0.323818 -0.029865 -0.045337 -0.009712 0.003708 0.002097 8 H -0.021535 -0.013638 0.008174 0.000369 -0.000397 -0.000226 9 H -0.031479 0.009762 -0.012550 0.001135 0.000255 0.000164 10 H -0.037592 -0.011237 -0.000984 -0.001602 0.000106 -0.000013 11 C -0.055561 0.327631 -0.002035 -0.000194 0.000362 -0.002064 12 H 0.005659 -0.045422 -0.000294 -0.000093 0.000066 0.000126 13 H 0.009549 -0.029435 -0.000296 0.000027 0.000004 -0.000086 14 H -0.013278 -0.029437 0.000325 -0.000016 -0.000050 0.000193 15 C -0.039330 0.336134 -0.008842 0.000202 0.000832 -0.008322 16 H -0.012319 -0.021355 -0.000690 -0.000047 0.000087 0.000517 17 H 0.011100 -0.037407 0.000116 0.000011 0.000009 0.000059 18 H -0.009110 -0.030566 -0.003655 0.000202 -0.000132 -0.000218 19 O 0.141537 -0.000038 -0.011527 0.001935 -0.000830 0.002126 20 H -0.012405 -0.000793 0.002454 0.000103 -0.000013 -0.000198 21 H -0.030287 -0.026331 0.002427 -0.000414 0.000485 -0.000190 22 O -0.054124 0.193989 0.000245 -0.000131 0.000024 0.000188 23 H 0.003617 -0.021111 -0.000588 0.000021 0.000031 -0.000059 7 8 9 10 11 12 1 C 0.323818 -0.021535 -0.031479 -0.037592 -0.055561 0.005659 2 C -0.029865 -0.013638 0.009762 -0.011237 0.327631 -0.045422 3 C -0.045337 0.008174 -0.012550 -0.000984 -0.002035 -0.000294 4 H -0.009712 0.000369 0.001135 -0.001602 -0.000194 -0.000093 5 H 0.003708 -0.000397 0.000255 0.000106 0.000362 0.000066 6 H 0.002097 -0.000226 0.000164 -0.000013 -0.002064 0.000126 7 C 4.875443 0.405880 0.416242 0.404271 0.000896 -0.002363 8 H 0.405880 0.517253 -0.017936 -0.014830 -0.001106 0.000347 9 H 0.416242 -0.017936 0.532580 -0.017847 -0.000156 -0.000061 10 H 0.404271 -0.014830 -0.017847 0.560797 0.000966 0.000022 11 C 0.000896 -0.001106 -0.000156 0.000966 4.880236 0.413289 12 H -0.002363 0.000347 -0.000061 0.000022 0.413289 0.562324 13 H 0.000403 -0.000227 0.000023 0.000080 0.402812 -0.017499 14 H 0.000068 0.000931 0.000272 -0.003956 0.414927 -0.015833 15 C 0.002856 0.000346 -0.000366 -0.000036 -0.048644 -0.008642 16 H 0.000093 -0.000009 -0.000028 -0.000034 0.008536 -0.000189 17 H -0.000424 -0.000030 0.000018 -0.000010 -0.012844 0.000748 18 H 0.000348 -0.000107 -0.000009 -0.000048 -0.005258 0.000023 19 O -0.039970 -0.000310 -0.004985 0.004361 0.003249 0.000008 20 H 0.001055 -0.000517 0.003187 0.000131 -0.000368 -0.000008 21 H 0.006088 0.000515 -0.000791 0.000217 0.001195 -0.000350 22 O -0.021006 0.014559 0.000126 0.000719 -0.024597 0.004490 23 H 0.001416 -0.000791 0.000038 -0.000104 -0.000153 -0.000094 13 14 15 16 17 18 1 C 0.009549 -0.013278 -0.039330 -0.012319 0.011100 -0.009110 2 C -0.029435 -0.029437 0.336134 -0.021355 -0.037407 -0.030566 3 C -0.000296 0.000325 -0.008842 -0.000690 0.000116 -0.003655 4 H 0.000027 -0.000016 0.000202 -0.000047 0.000011 0.000202 5 H 0.000004 -0.000050 0.000832 0.000087 0.000009 -0.000132 6 H -0.000086 0.000193 -0.008322 0.000517 0.000059 -0.000218 7 C 0.000403 0.000068 0.002856 0.000093 -0.000424 0.000348 8 H -0.000227 0.000931 0.000346 -0.000009 -0.000030 -0.000107 9 H 0.000023 0.000272 -0.000366 -0.000028 0.000018 -0.000009 10 H 0.000080 -0.003956 -0.000036 -0.000034 -0.000010 -0.000048 11 C 0.402812 0.414927 -0.048644 0.008536 -0.012844 -0.005258 12 H -0.017499 -0.015833 -0.008642 -0.000189 0.000748 0.000023 13 H 0.557548 -0.021829 -0.010032 0.000076 0.003375 0.000055 14 H -0.021829 0.549796 0.007726 -0.000354 -0.000045 -0.000321 15 C -0.010032 0.007726 4.869459 0.403392 0.415192 0.407459 16 H 0.000076 -0.000354 0.403392 0.538258 -0.019394 -0.015635 17 H 0.003375 -0.000045 0.415192 -0.019394 0.554157 -0.019646 18 H 0.000055 -0.000321 0.407459 -0.015635 -0.019646 0.576484 19 O -0.000146 -0.000065 -0.013990 0.007761 0.000225 0.000281 20 H 0.000021 -0.000007 0.000646 -0.000200 0.000023 -0.000047 21 H -0.000113 -0.000003 0.006774 -0.000079 -0.000536 0.000215 22 O -0.001485 0.002070 -0.034428 0.001294 -0.003800 0.005971 23 H 0.002085 -0.000666 -0.005310 -0.000379 0.004577 0.000380 19 20 21 22 23 1 C 0.141537 -0.012405 -0.030287 -0.054124 0.003617 2 C -0.000038 -0.000793 -0.026331 0.193989 -0.021111 3 C -0.011527 0.002454 0.002427 0.000245 -0.000588 4 H 0.001935 0.000103 -0.000414 -0.000131 0.000021 5 H -0.000830 -0.000013 0.000485 0.000024 0.000031 6 H 0.002126 -0.000198 -0.000190 0.000188 -0.000059 7 C -0.039970 0.001055 0.006088 -0.021006 0.001416 8 H -0.000310 -0.000517 0.000515 0.014559 -0.000791 9 H -0.004985 0.003187 -0.000791 0.000126 0.000038 10 H 0.004361 0.000131 0.000217 0.000719 -0.000104 11 C 0.003249 -0.000368 0.001195 -0.024597 -0.000153 12 H 0.000008 -0.000008 -0.000350 0.004490 -0.000094 13 H -0.000146 0.000021 -0.000113 -0.001485 0.002085 14 H -0.000065 -0.000007 -0.000003 0.002070 -0.000666 15 C -0.013990 0.000646 0.006774 -0.034428 -0.005310 16 H 0.007761 -0.000200 -0.000079 0.001294 -0.000379 17 H 0.000225 0.000023 -0.000536 -0.003800 0.004577 18 H 0.000281 -0.000047 0.000215 0.005971 0.000380 19 O 7.384092 0.335692 0.311663 -0.049360 0.001680 20 H 0.335692 0.419088 -0.013438 0.000619 0.000100 21 H 0.311663 -0.013438 0.395730 0.086414 -0.004342 22 O -0.049360 0.000619 0.086414 7.945943 0.329997 23 H 0.001680 0.000100 -0.004342 0.329997 0.466770 Mulliken charges: 1 1 C 0.256709 2 C 0.268793 3 C -0.277540 4 H 0.116515 5 H 0.125961 6 H 0.108704 7 C -0.296005 8 H 0.123285 9 H 0.122407 10 H 0.116620 11 C -0.301118 12 H 0.103746 13 H 0.105089 14 H 0.109552 15 C -0.273078 16 H 0.110698 17 H 0.104525 18 H 0.093334 19 O -0.073391 20 H 0.264873 21 H 0.265153 22 O -0.397716 23 H 0.222883 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.256709 2 C 0.268793 3 C 0.073640 7 C 0.066308 11 C 0.017268 15 C 0.035479 19 O 0.456635 22 O -0.174833 Electronic spatial extent (au): = 978.6277 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9713 Y= -0.1737 Z= -0.8719 Tot= 4.0696 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.9472 YY= -38.0278 ZZ= -46.7163 XY= -3.7915 XZ= 3.0605 YZ= 1.5799 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6165 YY= 1.5360 ZZ= -7.1526 XY= -3.7915 XZ= 3.0605 YZ= 1.5799 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -25.3409 YYY= -2.8795 ZZZ= 13.2359 XYY= 2.7149 XXY= 7.2253 XXZ= -5.7684 XZZ= 1.0492 YZZ= 3.9560 YYZ= -5.1595 XYZ= 0.3583 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -308.9083 YYYY= -414.4106 ZZZZ= -347.3207 XXXY= 33.0923 XXXZ= 23.3672 YYYX= 37.6030 YYYZ= 26.8330 ZZZX= 4.0573 ZZZY= 8.1358 XXYY= -134.2000 XXZZ= -117.8081 YYZZ= -124.5494 XXYZ= 3.2769 YYXZ= -0.8479 ZZXY= 15.4348 N-N= 4.587440460868D+02 E-N=-1.809902208216D+03 KE= 3.860626201177D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.202 -0.552 109.884 1.279 2.178 106.446 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15759 LenP2D= 32818. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000031633 0.000035939 -0.000001166 2 6 -0.000017009 -0.000009109 0.000017372 3 6 -0.000159588 0.000019454 0.000230942 4 1 -0.000655064 -0.000254751 0.000184350 5 1 0.000346370 -0.000523073 0.000087663 6 1 0.000021732 0.000347469 -0.000256501 7 6 0.000138697 0.000079227 0.000074663 8 1 0.000243750 0.000148902 0.000042219 9 1 0.000118965 0.000070713 0.000021620 10 1 0.000104855 0.000067708 0.000213789 11 6 -0.000033077 -0.000021368 -0.000132970 12 1 0.000000362 0.000078490 -0.000276888 13 1 -0.000039686 -0.000035509 -0.000038681 14 1 -0.000113742 -0.000194894 -0.000203540 15 6 0.000047605 0.000067060 0.000076209 16 1 0.000062992 0.000090691 0.000155168 17 1 0.000029983 0.000047506 0.000100330 18 1 0.000103061 0.000120640 0.000007840 19 8 -0.000048885 0.000088388 -0.000188538 20 1 0.000117411 0.000009928 -0.000343067 21 1 0.000166011 0.000002281 -0.000085105 22 8 -0.000069807 -0.000148123 0.000073061 23 1 -0.000333304 -0.000087571 0.000241230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000655064 RMS 0.000174499 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt139 Step number 1 out of a maximum of 40 Point Number: 69 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09986 NET REACTION COORDINATE UP TO THIS POINT = 6.88997 # OF POINTS ALONG THE PATH = 139 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.501619 0.559157 -0.008283 2 6 0 0.416251 -0.685833 -0.142564 3 6 0 -0.460350 1.262643 1.338308 4 1 0 -0.363877 2.336630 1.200878 5 1 0 -1.370648 1.070357 1.902198 6 1 0 0.376522 0.919191 1.939733 7 6 0 -0.435047 1.509960 -1.183951 8 1 0 -0.504697 0.990301 -2.136042 9 1 0 -1.231973 2.249914 -1.109417 10 1 0 0.508126 2.050703 -1.146636 11 6 0 1.861950 -0.270783 -0.378898 12 1 0 2.229455 0.338674 0.446108 13 1 0 2.484216 -1.162317 -0.437448 14 1 0 1.969622 0.287766 -1.304725 15 6 0 0.305580 -1.640821 1.044637 16 1 0 -0.726801 -1.911399 1.256184 17 1 0 0.859066 -2.550776 0.812836 18 1 0 0.744800 -1.214694 1.943019 19 8 0 -1.896238 -0.150395 -0.119058 20 1 0 -2.604000 0.444311 -0.417244 21 1 0 -1.708605 -0.853330 -0.807462 22 8 0 -0.131793 -1.334728 -1.321649 23 1 0 0.180062 -2.244532 -1.370523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552583 0.000000 3 C 1.519837 2.599609 0.000000 4 H 2.154172 3.398340 1.087034 0.000000 5 H 2.160203 3.233923 1.087929 1.763204 0.000000 6 H 2.166915 2.629379 1.086290 1.761600 1.754099 7 C 1.513491 2.575015 2.534482 2.525047 3.254676 8 H 2.171003 2.762521 3.485290 3.601037 4.130818 9 H 2.145827 3.502864 2.749812 2.469529 3.237346 10 H 2.130761 2.916373 2.780994 2.520509 3.712985 11 C 2.532313 1.522552 3.270056 3.774732 4.177528 12 H 2.777381 2.164222 2.980737 3.359595 3.951746 13 H 3.473163 2.142538 4.207637 4.799831 5.031774 14 H 2.803828 2.170593 3.720320 3.990127 4.696191 15 C 2.569068 1.527644 3.017118 4.036422 3.300854 16 H 2.784462 2.182906 3.186265 4.263863 3.118131 17 H 3.492474 2.141701 4.069293 5.053009 4.389867 18 H 2.916794 2.176532 2.820507 3.793658 3.114200 19 O 1.568661 2.373784 2.486437 3.205566 2.419081 20 H 2.144865 3.236448 2.889094 3.349230 2.700537 21 H 2.022528 2.232747 3.261873 4.002196 3.340216 22 O 2.334202 1.453156 3.732246 4.460480 4.208609 23 H 3.190776 1.998303 4.477519 5.281574 4.909571 6 7 8 9 10 6 H 0.000000 7 C 3.281014 0.000000 8 H 4.170557 1.086910 0.000000 9 H 3.695321 1.090036 1.780313 0.000000 10 H 3.289880 1.087829 1.768951 1.751860 0.000000 11 C 2.999763 3.015850 3.206073 4.057084 2.794917 12 H 2.449750 3.335952 3.816766 4.248997 2.903593 13 H 3.798162 4.027459 4.056179 5.089688 3.838148 14 H 3.669220 2.700145 2.703128 3.760104 2.295411 15 C 2.712912 3.929701 4.206670 4.705512 4.297680 16 H 3.113968 4.212490 4.469495 4.813293 4.795502 17 H 3.680137 4.706533 4.805721 5.578003 5.013611 18 H 2.165434 4.312043 4.802289 5.022799 4.501644 19 O 3.247779 2.454761 2.702923 2.680213 3.417852 20 H 3.829408 2.535311 2.767570 2.371025 3.577406 21 H 3.877714 2.710873 2.571671 3.154121 3.669107 22 O 3.996892 2.864118 2.491596 3.755675 3.449822 23 H 4.583179 3.809117 3.393973 4.718269 4.313559 11 12 13 14 15 11 C 0.000000 12 H 1.089556 0.000000 13 H 1.088796 1.760270 0.000000 14 H 1.086613 1.770741 1.766272 0.000000 15 C 2.515103 2.824523 2.678058 3.465254 0.000000 16 H 3.473722 3.802434 3.706770 4.320334 1.088015 17 H 2.761227 3.218909 2.476316 3.711431 1.089998 18 H 2.744137 2.618758 2.948717 3.782251 1.087009 19 O 3.769082 4.192844 4.507075 4.067268 2.902337 20 H 4.523001 4.911092 5.335879 4.661561 3.866592 21 H 3.643060 4.301235 4.220441 3.883133 2.847341 22 O 2.448627 3.391273 2.766775 2.654943 2.425757 23 H 2.776284 3.764720 2.711262 3.101514 2.492633 16 17 18 19 20 16 H 0.000000 17 H 1.766447 0.000000 18 H 1.767130 1.753706 0.000000 19 O 2.521905 3.771200 3.515675 0.000000 20 H 3.445810 4.740935 4.420136 0.971349 0.000000 21 H 2.518349 3.478450 3.703366 1.001611 1.624154 22 O 2.707731 2.648887 3.382437 2.441748 3.177222 23 H 2.798744 2.306922 3.515545 3.203528 3.986179 21 22 23 21 H 0.000000 22 O 1.726982 0.000000 23 H 2.412372 0.963008 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3405628 1.7470148 1.7252485 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.8089688359 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.7726987637 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.77D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000896 -0.000046 -0.000147 Rot= 1.000000 0.000041 0.000125 0.000174 Ang= 0.02 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6316203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 1431. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1107 886. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 1431. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 1421 814. Error on total polarization charges = 0.00933 SCF Done: E(RB3LYP) = -388.134911654 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19327027D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.59D-02 5.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 9.57D-03 1.36D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.06D-04 1.20D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.49D-07 7.50D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 8.81D-10 2.82D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 8.83D-13 7.54D-08. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 9.52D-16 3.35D-09. InvSVY: IOpt=1 It= 1 EMax= 5.00D-16 Solved reduced A of dimension 384 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27313 -19.17668 -10.30333 -10.27790 -10.19615 Alpha occ. eigenvalues -- -10.19511 -10.18556 -10.18434 -1.16717 -1.07069 Alpha occ. eigenvalues -- -0.86484 -0.79169 -0.74069 -0.71902 -0.69912 Alpha occ. eigenvalues -- -0.64382 -0.61239 -0.55093 -0.52955 -0.50990 Alpha occ. eigenvalues -- -0.49265 -0.46914 -0.45342 -0.43272 -0.42716 Alpha occ. eigenvalues -- -0.42646 -0.41683 -0.40860 -0.39942 -0.38666 Alpha occ. eigenvalues -- -0.38167 -0.36363 -0.33114 Alpha virt. eigenvalues -- -0.01806 0.01375 0.02599 0.04704 0.06084 Alpha virt. eigenvalues -- 0.06581 0.07453 0.07573 0.08440 0.09685 Alpha virt. eigenvalues -- 0.10323 0.10953 0.11907 0.12217 0.12878 Alpha virt. eigenvalues -- 0.13616 0.14318 0.14832 0.15691 0.17477 Alpha virt. eigenvalues -- 0.17670 0.20102 0.21239 0.22450 0.23180 Alpha virt. eigenvalues -- 0.24362 0.25407 0.26039 0.26898 0.28722 Alpha virt. eigenvalues -- 0.29565 0.30813 0.32596 0.34656 0.36162 Alpha virt. eigenvalues -- 0.36332 0.37262 0.38104 0.38399 0.38892 Alpha virt. eigenvalues -- 0.39588 0.40097 0.40591 0.41483 0.41865 Alpha virt. eigenvalues -- 0.42761 0.43128 0.43697 0.44156 0.45029 Alpha virt. eigenvalues -- 0.45751 0.45931 0.47008 0.48055 0.49467 Alpha virt. eigenvalues -- 0.50129 0.50716 0.53000 0.54688 0.54772 Alpha virt. eigenvalues -- 0.57296 0.57743 0.60369 0.63577 0.65730 Alpha virt. eigenvalues -- 0.66012 0.66986 0.68807 0.69065 0.70858 Alpha virt. eigenvalues -- 0.73025 0.75699 0.78540 0.79146 0.81225 Alpha virt. eigenvalues -- 0.83321 0.83993 0.85194 0.87547 0.88210 Alpha virt. eigenvalues -- 0.89298 0.89988 0.91549 0.92467 0.93331 Alpha virt. eigenvalues -- 0.94096 0.95534 0.96280 0.97133 0.98403 Alpha virt. eigenvalues -- 0.99454 1.01533 1.02259 1.03217 1.03590 Alpha virt. eigenvalues -- 1.05214 1.06640 1.08270 1.08649 1.09741 Alpha virt. eigenvalues -- 1.10299 1.12589 1.14506 1.15778 1.16661 Alpha virt. eigenvalues -- 1.18689 1.20152 1.20932 1.21990 1.22988 Alpha virt. eigenvalues -- 1.25353 1.26212 1.27400 1.27958 1.29782 Alpha virt. eigenvalues -- 1.30798 1.32215 1.32480 1.33909 1.35911 Alpha virt. eigenvalues -- 1.37397 1.38975 1.39705 1.40836 1.40952 Alpha virt. eigenvalues -- 1.43104 1.44209 1.45734 1.47577 1.48571 Alpha virt. eigenvalues -- 1.49695 1.50149 1.50734 1.51768 1.52687 Alpha virt. eigenvalues -- 1.53325 1.55211 1.56326 1.57162 1.57956 Alpha virt. eigenvalues -- 1.59035 1.60800 1.61766 1.64078 1.66394 Alpha virt. eigenvalues -- 1.66616 1.68507 1.70903 1.74847 1.78906 Alpha virt. eigenvalues -- 1.81413 1.83224 1.85266 1.86877 1.88525 Alpha virt. eigenvalues -- 1.90336 1.93202 1.94892 1.98021 2.00141 Alpha virt. eigenvalues -- 2.03785 2.05175 2.05587 2.07850 2.09035 Alpha virt. eigenvalues -- 2.12740 2.17702 2.19068 2.20679 2.24447 Alpha virt. eigenvalues -- 2.26372 2.28402 2.29112 2.41008 2.42161 Alpha virt. eigenvalues -- 2.45574 2.46869 2.47771 2.47997 2.50774 Alpha virt. eigenvalues -- 2.51001 2.53990 2.54050 2.55595 2.59657 Alpha virt. eigenvalues -- 2.61511 2.64198 2.66553 2.66826 2.69389 Alpha virt. eigenvalues -- 2.71047 2.73375 2.73845 2.76293 2.76795 Alpha virt. eigenvalues -- 2.77278 2.78833 2.80043 2.80972 2.82406 Alpha virt. eigenvalues -- 2.83600 2.84202 2.87168 2.87818 2.88445 Alpha virt. eigenvalues -- 2.90064 2.91186 2.91620 2.92685 2.95055 Alpha virt. eigenvalues -- 2.96880 2.98688 2.99944 3.01138 3.02277 Alpha virt. eigenvalues -- 3.03466 3.03609 3.05420 3.07691 3.08131 Alpha virt. eigenvalues -- 3.09393 3.10864 3.11785 3.12037 3.14316 Alpha virt. eigenvalues -- 3.16970 3.19886 3.20562 3.21119 3.21802 Alpha virt. eigenvalues -- 3.24338 3.25348 3.26652 3.27681 3.29837 Alpha virt. eigenvalues -- 3.30939 3.31605 3.32505 3.33636 3.34693 Alpha virt. eigenvalues -- 3.35784 3.37602 3.38141 3.39400 3.39760 Alpha virt. eigenvalues -- 3.41838 3.42617 3.43721 3.44885 3.44932 Alpha virt. eigenvalues -- 3.46330 3.47988 3.48717 3.49778 3.50986 Alpha virt. eigenvalues -- 3.52940 3.54790 3.55984 3.56431 3.58354 Alpha virt. eigenvalues -- 3.59607 3.60175 3.62968 3.64634 3.65983 Alpha virt. eigenvalues -- 3.67318 3.69221 3.70424 3.71922 3.73350 Alpha virt. eigenvalues -- 3.74391 3.75837 3.77014 3.81143 3.82197 Alpha virt. eigenvalues -- 3.83427 3.84107 3.86624 3.88267 3.89134 Alpha virt. eigenvalues -- 3.91140 3.93151 3.93818 3.94739 3.95533 Alpha virt. eigenvalues -- 3.96570 3.97522 3.98617 4.00759 4.01168 Alpha virt. eigenvalues -- 4.02751 4.02818 4.04206 4.05215 4.06668 Alpha virt. eigenvalues -- 4.08160 4.08929 4.09848 4.10271 4.12176 Alpha virt. eigenvalues -- 4.13715 4.14950 4.15267 4.15741 4.16882 Alpha virt. eigenvalues -- 4.20213 4.20789 4.21091 4.21554 4.22806 Alpha virt. eigenvalues -- 4.24285 4.26003 4.27631 4.28943 4.29714 Alpha virt. eigenvalues -- 4.29986 4.33111 4.34017 4.34749 4.36403 Alpha virt. eigenvalues -- 4.37280 4.41327 4.43296 4.45584 4.47230 Alpha virt. eigenvalues -- 4.48492 4.48691 4.52917 4.55060 4.56194 Alpha virt. eigenvalues -- 4.57722 4.60363 4.61428 4.62135 4.63078 Alpha virt. eigenvalues -- 4.65896 4.66712 4.67760 4.68679 4.69945 Alpha virt. eigenvalues -- 4.72580 4.73958 4.75106 4.76335 4.78992 Alpha virt. eigenvalues -- 4.79300 4.80890 4.82861 4.83979 4.85913 Alpha virt. eigenvalues -- 4.95521 4.97699 4.99284 5.01772 5.06394 Alpha virt. eigenvalues -- 5.08024 5.09284 5.11103 5.12396 5.14514 Alpha virt. eigenvalues -- 5.16215 5.17101 5.19894 5.22686 5.23646 Alpha virt. eigenvalues -- 5.25187 5.26207 5.27935 5.29247 5.30541 Alpha virt. eigenvalues -- 5.33661 5.34792 5.35633 5.37094 5.38992 Alpha virt. eigenvalues -- 5.39423 5.42282 5.43332 5.44208 5.44688 Alpha virt. eigenvalues -- 5.47482 5.50053 5.52173 5.53707 5.57432 Alpha virt. eigenvalues -- 5.59489 5.63038 5.64927 5.65297 5.65566 Alpha virt. eigenvalues -- 5.69767 5.70440 5.73529 5.73779 5.76739 Alpha virt. eigenvalues -- 5.79449 5.91097 6.02832 6.05076 6.37055 Alpha virt. eigenvalues -- 6.49356 6.55612 6.63171 6.67845 6.68912 Alpha virt. eigenvalues -- 6.69806 6.81529 6.88496 6.90090 6.94363 Alpha virt. eigenvalues -- 7.08214 7.20706 7.27090 7.36654 7.43310 Alpha virt. eigenvalues -- 7.50177 7.79476 22.60226 22.70846 23.57954 Alpha virt. eigenvalues -- 23.63350 23.72243 23.78376 44.14997 44.33223 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.146575 0.262719 0.267528 -0.035507 -0.019556 -0.055113 2 C 0.262719 4.917581 -0.030109 0.003277 -0.002510 0.010002 3 C 0.267528 -0.030109 4.875401 0.418295 0.392923 0.427434 4 H -0.035507 0.003277 0.418295 0.543314 -0.015414 -0.021925 5 H -0.019556 -0.002510 0.392923 -0.015414 0.528087 -0.014762 6 H -0.055113 0.010002 0.427434 -0.021925 -0.014762 0.551658 7 C 0.322262 -0.029680 -0.045292 -0.009768 0.003993 0.001825 8 H -0.021496 -0.013424 0.008167 0.000370 -0.000395 -0.000227 9 H -0.031142 0.009737 -0.012744 0.001242 0.000235 0.000178 10 H -0.037724 -0.011427 -0.000757 -0.001637 0.000089 -0.000010 11 C -0.055511 0.327274 -0.002317 -0.000214 0.000375 -0.001957 12 H 0.006249 -0.045920 -0.000326 -0.000073 0.000064 0.000173 13 H 0.009510 -0.029419 -0.000286 0.000027 0.000004 -0.000088 14 H -0.013649 -0.028994 0.000361 -0.000019 -0.000049 0.000188 15 C -0.039532 0.335844 -0.008616 0.000178 0.000910 -0.008537 16 H -0.011962 -0.021672 -0.000833 -0.000049 0.000084 0.000541 17 H 0.011133 -0.037473 0.000102 0.000012 0.000009 0.000058 18 H -0.009472 -0.030160 -0.003465 0.000198 -0.000171 -0.000280 19 O 0.142534 -0.000038 -0.011890 0.001855 -0.000761 0.002214 20 H -0.012619 -0.000794 0.002588 0.000113 -0.000060 -0.000197 21 H -0.030510 -0.026596 0.002412 -0.000417 0.000486 -0.000192 22 O -0.054095 0.194319 0.000261 -0.000133 0.000027 0.000187 23 H 0.003600 -0.021163 -0.000590 0.000021 0.000032 -0.000059 7 8 9 10 11 12 1 C 0.322262 -0.021496 -0.031142 -0.037724 -0.055511 0.006249 2 C -0.029680 -0.013424 0.009737 -0.011427 0.327274 -0.045920 3 C -0.045292 0.008167 -0.012744 -0.000757 -0.002317 -0.000326 4 H -0.009768 0.000370 0.001242 -0.001637 -0.000214 -0.000073 5 H 0.003993 -0.000395 0.000235 0.000089 0.000375 0.000064 6 H 0.001825 -0.000227 0.000178 -0.000010 -0.001957 0.000173 7 C 4.876556 0.405807 0.415933 0.404551 0.001123 -0.002596 8 H 0.405807 0.517421 -0.018004 -0.014820 -0.001265 0.000368 9 H 0.415933 -0.018004 0.533017 -0.017803 -0.000155 -0.000063 10 H 0.404551 -0.014820 -0.017803 0.560255 0.001048 0.000023 11 C 0.001123 -0.001265 -0.000155 0.001048 4.880230 0.413436 12 H -0.002596 0.000368 -0.000063 0.000023 0.413436 0.562117 13 H 0.000403 -0.000227 0.000023 0.000081 0.402863 -0.017452 14 H 0.000217 0.000923 0.000274 -0.004014 0.414801 -0.015872 15 C 0.002997 0.000333 -0.000367 -0.000048 -0.048626 -0.008584 16 H 0.000091 -0.000009 -0.000028 -0.000033 0.008550 -0.000193 17 H -0.000431 -0.000029 0.000018 -0.000009 -0.012847 0.000752 18 H 0.000365 -0.000106 -0.000009 -0.000050 -0.005261 0.000036 19 O -0.040141 -0.000285 -0.005022 0.004361 0.003237 0.000008 20 H 0.001069 -0.000515 0.003211 0.000132 -0.000370 -0.000008 21 H 0.006265 0.000496 -0.000793 0.000210 0.001225 -0.000353 22 O -0.020779 0.014411 0.000108 0.000721 -0.024497 0.004477 23 H 0.001387 -0.000777 0.000038 -0.000102 -0.000104 -0.000099 13 14 15 16 17 18 1 C 0.009510 -0.013649 -0.039532 -0.011962 0.011133 -0.009472 2 C -0.029419 -0.028994 0.335844 -0.021672 -0.037473 -0.030160 3 C -0.000286 0.000361 -0.008616 -0.000833 0.000102 -0.003465 4 H 0.000027 -0.000019 0.000178 -0.000049 0.000012 0.000198 5 H 0.000004 -0.000049 0.000910 0.000084 0.000009 -0.000171 6 H -0.000088 0.000188 -0.008537 0.000541 0.000058 -0.000280 7 C 0.000403 0.000217 0.002997 0.000091 -0.000431 0.000365 8 H -0.000227 0.000923 0.000333 -0.000009 -0.000029 -0.000106 9 H 0.000023 0.000274 -0.000367 -0.000028 0.000018 -0.000009 10 H 0.000081 -0.004014 -0.000048 -0.000033 -0.000009 -0.000050 11 C 0.402863 0.414801 -0.048626 0.008550 -0.012847 -0.005261 12 H -0.017452 -0.015872 -0.008584 -0.000193 0.000752 0.000036 13 H 0.557455 -0.021824 -0.010031 0.000080 0.003375 0.000051 14 H -0.021824 0.549840 0.007699 -0.000354 -0.000045 -0.000318 15 C -0.010031 0.007699 4.869862 0.403520 0.415308 0.407242 16 H 0.000080 -0.000354 0.403520 0.537819 -0.019404 -0.015594 17 H 0.003375 -0.000045 0.415308 -0.019404 0.553930 -0.019642 18 H 0.000051 -0.000318 0.407242 -0.015594 -0.019642 0.576376 19 O -0.000146 -0.000061 -0.013861 0.007676 0.000216 0.000274 20 H 0.000021 -0.000007 0.000630 -0.000201 0.000023 -0.000046 21 H -0.000118 0.000000 0.006864 -0.000063 -0.000542 0.000206 22 O -0.001458 0.002046 -0.034726 0.001330 -0.003827 0.005956 23 H 0.002048 -0.000660 -0.005220 -0.000379 0.004593 0.000383 19 20 21 22 23 1 C 0.142534 -0.012619 -0.030510 -0.054095 0.003600 2 C -0.000038 -0.000794 -0.026596 0.194319 -0.021163 3 C -0.011890 0.002588 0.002412 0.000261 -0.000590 4 H 0.001855 0.000113 -0.000417 -0.000133 0.000021 5 H -0.000761 -0.000060 0.000486 0.000027 0.000032 6 H 0.002214 -0.000197 -0.000192 0.000187 -0.000059 7 C -0.040141 0.001069 0.006265 -0.020779 0.001387 8 H -0.000285 -0.000515 0.000496 0.014411 -0.000777 9 H -0.005022 0.003211 -0.000793 0.000108 0.000038 10 H 0.004361 0.000132 0.000210 0.000721 -0.000102 11 C 0.003237 -0.000370 0.001225 -0.024497 -0.000104 12 H 0.000008 -0.000008 -0.000353 0.004477 -0.000099 13 H -0.000146 0.000021 -0.000118 -0.001458 0.002048 14 H -0.000061 -0.000007 0.000000 0.002046 -0.000660 15 C -0.013861 0.000630 0.006864 -0.034726 -0.005220 16 H 0.007676 -0.000201 -0.000063 0.001330 -0.000379 17 H 0.000216 0.000023 -0.000542 -0.003827 0.004593 18 H 0.000274 -0.000046 0.000206 0.005956 0.000383 19 O 7.385768 0.335746 0.311202 -0.050320 0.001721 20 H 0.335746 0.419076 -0.013369 0.000675 0.000100 21 H 0.311202 -0.013369 0.394870 0.087939 -0.004432 22 O -0.050320 0.000675 0.087939 7.943306 0.330298 23 H 0.001721 0.000100 -0.004432 0.330298 0.466216 Mulliken charges: 1 1 C 0.255777 2 C 0.268626 3 C -0.278244 4 H 0.116253 5 H 0.126363 6 H 0.108891 7 C -0.296157 8 H 0.123286 9 H 0.122115 10 H 0.116961 11 C -0.301037 12 H 0.103838 13 H 0.105107 14 H 0.109517 15 C -0.273239 16 H 0.111086 17 H 0.104722 18 H 0.093486 19 O -0.074285 20 H 0.264802 21 H 0.265209 22 O -0.396225 23 H 0.223150 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255777 2 C 0.268626 3 C 0.073262 7 C 0.066205 11 C 0.017425 15 C 0.036055 19 O 0.455726 22 O -0.173075 APT charges: 1 1 C 0.259251 2 C 0.171984 3 C -1.072650 4 H 0.445761 5 H 0.416287 6 H 0.268058 7 C -1.106306 8 H 0.348010 9 H 0.476844 10 H 0.317427 11 C -1.048133 12 H 0.280673 13 H 0.462681 14 H 0.325168 15 C -1.066026 16 H 0.325193 17 H 0.456141 18 H 0.304322 19 O -0.606176 20 H 0.739451 21 H 0.410135 22 O -0.771003 23 H 0.662909 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.259251 2 C 0.171984 3 C 0.057456 7 C 0.035974 11 C 0.020389 15 C 0.019629 19 O 0.543410 22 O -0.108094 Electronic spatial extent (au): = 978.5892 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9528 Y= -0.1870 Z= -0.8859 Tot= 4.0552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.0463 YY= -37.9822 ZZ= -46.6959 XY= -3.7687 XZ= 3.1257 YZ= 1.5417 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5285 YY= 1.5926 ZZ= -7.1211 XY= -3.7687 XZ= 3.1257 YZ= 1.5417 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.9477 YYY= -3.0640 ZZZ= 13.2456 XYY= 2.6429 XXY= 7.2692 XXZ= -5.8800 XZZ= 0.9762 YZZ= 3.9916 YYZ= -5.1594 XYZ= 0.3693 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.4800 YYYY= -413.8107 ZZZZ= -347.5330 XXXY= 33.0913 XXXZ= 23.9317 YYYX= 37.6464 YYYZ= 26.8877 ZZZX= 4.1903 ZZZY= 7.9817 XXYY= -134.2282 XXZZ= -117.6192 YYZZ= -124.7370 XXYZ= 3.0836 YYXZ= -0.5995 ZZXY= 15.5611 N-N= 4.587726987637D+02 E-N=-1.809955224815D+03 KE= 3.860626314716D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.194 -0.558 109.894 1.303 2.172 106.434 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029429 0.000034011 -0.000004199 2 6 -0.000021097 -0.000011805 0.000015577 3 6 -0.000156840 0.000042444 0.000281972 4 1 -0.000734144 -0.000324309 0.000197172 5 1 0.000464939 -0.000569148 0.000078708 6 1 0.000011239 0.000434427 -0.000337461 7 6 0.000139823 0.000076838 0.000068183 8 1 0.000252577 0.000141412 0.000038252 9 1 0.000116214 0.000062340 0.000008117 10 1 0.000101320 0.000069908 0.000210480 11 6 -0.000035302 -0.000033175 -0.000121095 12 1 0.000003143 0.000067837 -0.000251409 13 1 -0.000041223 -0.000044553 -0.000031884 14 1 -0.000105078 -0.000187991 -0.000194223 15 6 0.000035484 0.000065047 0.000078672 16 1 0.000049268 0.000096805 0.000153862 17 1 0.000015003 0.000045844 0.000106243 18 1 0.000091336 0.000123252 0.000010233 19 8 -0.000037179 0.000083637 -0.000176606 20 1 0.000096925 0.000035433 -0.000331177 21 1 0.000142834 0.000002711 -0.000087364 22 8 -0.000094129 -0.000052825 0.000074874 23 1 -0.000265686 -0.000158141 0.000213071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000734144 RMS 0.000187946 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt140 Step number 1 out of a maximum of 40 Point Number: 70 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09983 NET REACTION COORDINATE UP TO THIS POINT = 6.98980 # OF POINTS ALONG THE PATH = 140 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502227 0.559613 -0.008284 2 6 0 0.415308 -0.686157 -0.141993 3 6 0 -0.463943 1.259956 1.339876 4 1 0 -0.390698 2.335960 1.205804 5 1 0 -1.364039 1.046154 1.911711 6 1 0 0.385823 0.931862 1.931535 7 6 0 -0.430336 1.512691 -1.181700 8 1 0 -0.495518 0.995032 -2.135226 9 1 0 -1.227915 2.252157 -1.109231 10 1 0 0.512439 2.053699 -1.138978 11 6 0 1.860513 -0.272441 -0.383119 12 1 0 2.229779 0.341286 0.437885 13 1 0 2.482661 -1.164222 -0.438542 14 1 0 1.966072 0.281394 -1.312001 15 6 0 0.306656 -1.638417 1.047341 16 1 0 -0.725451 -1.907918 1.261705 17 1 0 0.859383 -2.549145 0.816728 18 1 0 0.747952 -1.210041 1.943652 19 8 0 -1.896609 -0.148069 -0.124709 20 1 0 -2.601608 0.446562 -0.429323 21 1 0 -1.703824 -0.853106 -0.810813 22 8 0 -0.135199 -1.337367 -1.319102 23 1 0 0.170782 -2.249482 -1.363215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552962 0.000000 3 C 1.519698 2.599302 0.000000 4 H 2.154497 3.405788 1.086795 0.000000 5 H 2.160052 3.222526 1.087603 1.763320 0.000000 6 H 2.165664 2.630280 1.086190 1.761011 1.753702 7 C 1.513417 2.575080 2.534433 2.525771 3.264759 8 H 2.171063 2.762060 3.485328 3.601605 4.139401 9 H 2.145556 3.502773 2.750680 2.463198 3.255620 10 H 2.130800 2.917229 2.779940 2.528504 3.720621 11 C 2.532855 1.522472 3.274148 3.794256 4.171650 12 H 2.776795 2.164302 2.985578 3.381615 3.947724 13 H 3.473656 2.142531 4.209737 4.817815 5.020613 14 H 2.805277 2.170240 3.727600 4.014342 4.697532 15 C 2.569041 1.527456 3.013298 4.038203 3.277998 16 H 2.784136 2.182750 3.179611 4.257427 3.091414 17 H 3.492707 2.141746 4.066218 5.057503 4.366780 18 H 2.916279 2.176011 2.816758 3.796718 3.090621 19 O 1.568015 2.373772 2.485976 3.195064 2.420084 20 H 2.144168 3.235335 2.891589 3.336403 2.715055 21 H 2.020808 2.228433 3.260031 3.995146 3.336882 22 O 2.334841 1.453519 3.731531 4.464724 4.198734 23 H 3.190579 1.998790 4.475012 5.285962 4.893059 6 7 8 9 10 6 H 0.000000 7 C 3.270430 0.000000 8 H 4.161646 1.086937 0.000000 9 H 3.686948 1.090043 1.780291 0.000000 10 H 3.271483 1.087814 1.768972 1.751886 0.000000 11 C 2.997112 3.012045 3.198007 4.054531 2.792768 12 H 2.445392 3.327380 3.804672 4.242717 2.892769 13 H 3.795730 4.025382 4.051008 5.088207 3.837630 14 H 3.666173 2.697377 2.691914 3.758534 2.298706 15 C 2.719265 3.929537 4.208001 4.705558 4.295819 16 H 3.122171 4.214011 4.474274 4.814564 4.794795 17 H 3.685711 4.706974 4.807388 5.578408 5.013116 18 H 2.172334 4.309230 4.800606 5.021052 4.495562 19 O 3.256361 2.454651 2.704055 2.679089 3.417607 20 H 3.838477 2.533204 2.765238 2.368434 3.575442 21 H 3.882424 2.712255 2.574819 3.155662 3.670018 22 O 3.998438 2.868591 2.497192 3.758025 3.457051 23 H 4.585038 3.814215 3.401004 4.720764 4.322543 11 12 13 14 15 11 C 0.000000 12 H 1.089525 0.000000 13 H 1.088768 1.760292 0.000000 14 H 1.086599 1.770658 1.766239 0.000000 15 C 2.515269 2.826493 2.677258 3.464943 0.000000 16 H 3.473822 3.804074 3.706199 4.319878 1.088038 17 H 2.761390 3.221195 2.475631 3.710552 1.090007 18 H 2.744221 2.621022 2.947230 3.782522 1.087024 19 O 3.768051 4.193215 4.506558 4.063792 2.906753 20 H 4.519914 4.909728 5.333339 4.655115 3.871133 21 H 3.636564 4.296400 4.214504 3.873812 2.848066 22 O 2.448060 3.390870 2.767410 2.652503 2.426092 23 H 2.779293 3.767692 2.716173 3.103389 2.490511 16 17 18 19 20 16 H 0.000000 17 H 1.766600 0.000000 18 H 1.767201 1.753732 0.000000 19 O 2.528008 3.774515 3.521308 0.000000 20 H 3.452986 4.743982 4.426612 0.971287 0.000000 21 H 2.522929 3.477854 3.704820 1.002488 1.625020 22 O 2.708227 2.649409 3.382563 2.437944 3.171322 23 H 2.794657 2.305671 3.514105 3.197490 3.978311 21 22 23 21 H 0.000000 22 O 1.718561 0.000000 23 H 2.401908 0.963081 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3407356 1.7468927 1.7256674 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.8403803609 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.8041026617 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.75D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000847 0.000001 -0.000154 Rot= 1.000000 0.000042 0.000149 0.000179 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6298803. Iteration 1 A*A^-1 deviation from unit magnitude is 3.89D-15 for 1425. Iteration 1 A*A^-1 deviation from orthogonality is 1.45D-15 for 1430 841. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 1425. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1437 831. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.135058953 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.17865899D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27281 -19.17713 -10.30322 -10.27803 -10.19618 Alpha occ. eigenvalues -- -10.19497 -10.18564 -10.18435 -1.16699 -1.07095 Alpha occ. eigenvalues -- -0.86486 -0.79170 -0.74083 -0.71893 -0.69926 Alpha occ. eigenvalues -- -0.64348 -0.61241 -0.55106 -0.52970 -0.50976 Alpha occ. eigenvalues -- -0.49250 -0.46926 -0.45377 -0.43273 -0.42713 Alpha occ. eigenvalues -- -0.42645 -0.41678 -0.40859 -0.39945 -0.38687 Alpha occ. eigenvalues -- -0.38166 -0.36372 -0.33154 Alpha virt. eigenvalues -- -0.01791 0.01406 0.02602 0.04704 0.06080 Alpha virt. eigenvalues -- 0.06601 0.07466 0.07575 0.08436 0.09682 Alpha virt. eigenvalues -- 0.10312 0.10962 0.11888 0.12203 0.12836 Alpha virt. eigenvalues -- 0.13619 0.14326 0.14870 0.15698 0.17479 Alpha virt. eigenvalues -- 0.17707 0.20156 0.21188 0.22479 0.23083 Alpha virt. eigenvalues -- 0.24353 0.25433 0.26033 0.26911 0.28718 Alpha virt. eigenvalues -- 0.29573 0.30805 0.32592 0.34631 0.36190 Alpha virt. eigenvalues -- 0.36385 0.37317 0.38094 0.38377 0.38898 Alpha virt. eigenvalues -- 0.39603 0.40048 0.40593 0.41476 0.41835 Alpha virt. eigenvalues -- 0.42752 0.43116 0.43682 0.44142 0.45011 Alpha virt. eigenvalues -- 0.45773 0.45902 0.46964 0.48083 0.49453 Alpha virt. eigenvalues -- 0.50092 0.50726 0.53003 0.54630 0.54776 Alpha virt. eigenvalues -- 0.57380 0.57810 0.60422 0.63520 0.65746 Alpha virt. eigenvalues -- 0.66007 0.67055 0.68812 0.69186 0.70719 Alpha virt. eigenvalues -- 0.73072 0.75711 0.78511 0.79145 0.81162 Alpha virt. eigenvalues -- 0.83366 0.84053 0.85285 0.87534 0.88155 Alpha virt. eigenvalues -- 0.89295 0.89883 0.91491 0.92553 0.93243 Alpha virt. eigenvalues -- 0.94198 0.95398 0.96357 0.97029 0.98302 Alpha virt. eigenvalues -- 0.99453 1.01501 1.02322 1.03337 1.03628 Alpha virt. eigenvalues -- 1.05109 1.06676 1.08288 1.08729 1.09646 Alpha virt. eigenvalues -- 1.10288 1.12531 1.14603 1.15971 1.16634 Alpha virt. eigenvalues -- 1.18767 1.20165 1.21012 1.21956 1.22985 Alpha virt. eigenvalues -- 1.25381 1.26320 1.27501 1.27939 1.29785 Alpha virt. eigenvalues -- 1.30691 1.32159 1.32461 1.33781 1.36132 Alpha virt. eigenvalues -- 1.37314 1.38941 1.39772 1.40716 1.40993 Alpha virt. eigenvalues -- 1.43196 1.44181 1.45793 1.47485 1.48558 Alpha virt. eigenvalues -- 1.49766 1.50076 1.50889 1.51757 1.52713 Alpha virt. eigenvalues -- 1.53332 1.55362 1.56347 1.57092 1.58199 Alpha virt. eigenvalues -- 1.59081 1.60810 1.61657 1.64210 1.66442 Alpha virt. eigenvalues -- 1.66689 1.68409 1.70926 1.74776 1.78985 Alpha virt. eigenvalues -- 1.81199 1.83189 1.85087 1.86895 1.88664 Alpha virt. eigenvalues -- 1.90271 1.93157 1.94866 1.97988 2.00193 Alpha virt. eigenvalues -- 2.03750 2.05169 2.05577 2.07957 2.09095 Alpha virt. eigenvalues -- 2.12583 2.17774 2.18944 2.20642 2.24493 Alpha virt. eigenvalues -- 2.26363 2.28426 2.29121 2.41034 2.42218 Alpha virt. eigenvalues -- 2.45539 2.46844 2.47809 2.47980 2.50663 Alpha virt. eigenvalues -- 2.51071 2.53982 2.54103 2.55568 2.59886 Alpha virt. eigenvalues -- 2.61560 2.64212 2.66573 2.66897 2.69444 Alpha virt. eigenvalues -- 2.71078 2.73373 2.73689 2.76235 2.76762 Alpha virt. eigenvalues -- 2.77157 2.78765 2.80000 2.80932 2.82362 Alpha virt. eigenvalues -- 2.83505 2.84275 2.87281 2.87737 2.88454 Alpha virt. eigenvalues -- 2.89921 2.91075 2.91429 2.92490 2.95200 Alpha virt. eigenvalues -- 2.97047 2.98539 3.00009 3.01208 3.02315 Alpha virt. eigenvalues -- 3.03370 3.03589 3.05380 3.07698 3.08191 Alpha virt. eigenvalues -- 3.09565 3.10787 3.11747 3.11990 3.14320 Alpha virt. eigenvalues -- 3.16785 3.19918 3.20552 3.21107 3.21920 Alpha virt. eigenvalues -- 3.24262 3.25407 3.26629 3.27822 3.29804 Alpha virt. eigenvalues -- 3.31056 3.31644 3.32400 3.33612 3.34823 Alpha virt. eigenvalues -- 3.35905 3.37844 3.38235 3.39492 3.39945 Alpha virt. eigenvalues -- 3.41847 3.42502 3.43760 3.44921 3.44941 Alpha virt. eigenvalues -- 3.46406 3.47903 3.48881 3.49706 3.51012 Alpha virt. eigenvalues -- 3.53036 3.54850 3.56078 3.56554 3.58337 Alpha virt. eigenvalues -- 3.59724 3.60182 3.62911 3.64589 3.65989 Alpha virt. eigenvalues -- 3.67311 3.69266 3.70448 3.71972 3.73302 Alpha virt. eigenvalues -- 3.74472 3.75908 3.77072 3.81086 3.82264 Alpha virt. eigenvalues -- 3.83461 3.84088 3.86556 3.88347 3.89145 Alpha virt. eigenvalues -- 3.91220 3.93165 3.93677 3.94847 3.95540 Alpha virt. eigenvalues -- 3.96732 3.97553 3.98572 4.00725 4.01234 Alpha virt. eigenvalues -- 4.02652 4.02993 4.04162 4.05165 4.06782 Alpha virt. eigenvalues -- 4.08273 4.08981 4.09922 4.10265 4.12390 Alpha virt. eigenvalues -- 4.13695 4.14843 4.15312 4.15791 4.16992 Alpha virt. eigenvalues -- 4.20247 4.20730 4.21035 4.21625 4.22763 Alpha virt. eigenvalues -- 4.24297 4.26169 4.27758 4.29093 4.29775 Alpha virt. eigenvalues -- 4.30191 4.33141 4.34017 4.34840 4.36497 Alpha virt. eigenvalues -- 4.37352 4.41334 4.43282 4.45403 4.47287 Alpha virt. eigenvalues -- 4.48690 4.48778 4.52841 4.55242 4.56162 Alpha virt. eigenvalues -- 4.57748 4.60293 4.61297 4.62186 4.63038 Alpha virt. eigenvalues -- 4.65889 4.66763 4.67762 4.68740 4.70038 Alpha virt. eigenvalues -- 4.72596 4.73977 4.75186 4.76328 4.78888 Alpha virt. eigenvalues -- 4.79332 4.80937 4.82903 4.83942 4.85955 Alpha virt. eigenvalues -- 4.95585 4.97634 4.99271 5.01746 5.06416 Alpha virt. eigenvalues -- 5.07904 5.09276 5.11029 5.12384 5.14501 Alpha virt. eigenvalues -- 5.16356 5.17133 5.19996 5.22725 5.23654 Alpha virt. eigenvalues -- 5.25182 5.26141 5.28013 5.29298 5.30548 Alpha virt. eigenvalues -- 5.33698 5.34815 5.35594 5.37102 5.38997 Alpha virt. eigenvalues -- 5.39387 5.42172 5.43362 5.44301 5.44590 Alpha virt. eigenvalues -- 5.47597 5.50099 5.52095 5.53767 5.57433 Alpha virt. eigenvalues -- 5.59504 5.63038 5.64960 5.65296 5.65789 Alpha virt. eigenvalues -- 5.69838 5.70391 5.73476 5.73727 5.76634 Alpha virt. eigenvalues -- 5.79558 5.91092 6.02916 6.04983 6.36921 Alpha virt. eigenvalues -- 6.49419 6.55634 6.63029 6.67765 6.68879 Alpha virt. eigenvalues -- 6.69868 6.81686 6.88858 6.90090 6.94354 Alpha virt. eigenvalues -- 7.08394 7.20911 7.27183 7.36606 7.43174 Alpha virt. eigenvalues -- 7.50214 7.79395 22.60217 22.70799 23.58296 Alpha virt. eigenvalues -- 23.63311 23.72262 23.78484 44.14960 44.33224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.149925 0.261322 0.267297 -0.035198 -0.019591 -0.055437 2 C 0.261322 4.919435 -0.030261 0.003573 -0.003083 0.010380 3 C 0.267297 -0.030261 4.876885 0.417861 0.393355 0.427202 4 H -0.035198 0.003573 0.417861 0.543466 -0.015610 -0.021754 5 H -0.019591 -0.003083 0.393355 -0.015610 0.527579 -0.014665 6 H -0.055437 0.010380 0.427202 -0.021754 -0.014665 0.551599 7 C 0.320834 -0.029585 -0.045239 -0.009813 0.004278 0.001527 8 H -0.021470 -0.013208 0.008154 0.000369 -0.000393 -0.000227 9 H -0.030763 0.009711 -0.012949 0.001361 0.000214 0.000193 10 H -0.037897 -0.011594 -0.000518 -0.001669 0.000072 -0.000008 11 C -0.055346 0.326911 -0.002618 -0.000232 0.000390 -0.001850 12 H 0.006802 -0.046408 -0.000379 -0.000053 0.000063 0.000223 13 H 0.009467 -0.029376 -0.000274 0.000028 0.000003 -0.000089 14 H -0.013990 -0.028588 0.000394 -0.000021 -0.000049 0.000183 15 C -0.039689 0.335521 -0.008348 0.000152 0.000999 -0.008745 16 H -0.011581 -0.022048 -0.000993 -0.000050 0.000082 0.000568 17 H 0.011159 -0.037490 0.000086 0.000012 0.000010 0.000054 18 H -0.009848 -0.029753 -0.003238 0.000194 -0.000218 -0.000344 19 O 0.143323 -0.000013 -0.012175 0.001762 -0.000700 0.002302 20 H -0.012823 -0.000796 0.002712 0.000125 -0.000109 -0.000196 21 H -0.030687 -0.026810 0.002394 -0.000420 0.000488 -0.000196 22 O -0.054055 0.194596 0.000289 -0.000135 0.000030 0.000185 23 H 0.003584 -0.021202 -0.000594 0.000021 0.000032 -0.000059 7 8 9 10 11 12 1 C 0.320834 -0.021470 -0.030763 -0.037897 -0.055346 0.006802 2 C -0.029585 -0.013208 0.009711 -0.011594 0.326911 -0.046408 3 C -0.045239 0.008154 -0.012949 -0.000518 -0.002618 -0.000379 4 H -0.009813 0.000369 0.001361 -0.001669 -0.000232 -0.000053 5 H 0.004278 -0.000393 0.000214 0.000072 0.000390 0.000063 6 H 0.001527 -0.000227 0.000193 -0.000008 -0.001850 0.000223 7 C 4.877501 0.405746 0.415586 0.404849 0.001304 -0.002806 8 H 0.405746 0.517573 -0.018071 -0.014808 -0.001414 0.000387 9 H 0.415586 -0.018071 0.533505 -0.017753 -0.000153 -0.000065 10 H 0.404849 -0.014808 -0.017753 0.559695 0.001128 0.000023 11 C 0.001304 -0.001414 -0.000153 0.001128 4.880245 0.413593 12 H -0.002806 0.000387 -0.000065 0.000023 0.413593 0.561967 13 H 0.000403 -0.000228 0.000023 0.000082 0.402892 -0.017416 14 H 0.000355 0.000915 0.000276 -0.004060 0.414676 -0.015906 15 C 0.003135 0.000323 -0.000369 -0.000060 -0.048593 -0.008518 16 H 0.000089 -0.000010 -0.000028 -0.000033 0.008562 -0.000197 17 H -0.000438 -0.000029 0.000018 -0.000008 -0.012848 0.000754 18 H 0.000380 -0.000106 -0.000009 -0.000051 -0.005277 0.000044 19 O -0.040255 -0.000269 -0.005062 0.004360 0.003225 0.000008 20 H 0.001098 -0.000515 0.003232 0.000133 -0.000371 -0.000008 21 H 0.006420 0.000479 -0.000796 0.000204 0.001251 -0.000356 22 O -0.020588 0.014289 0.000093 0.000722 -0.024423 0.004467 23 H 0.001362 -0.000766 0.000038 -0.000100 -0.000068 -0.000103 13 14 15 16 17 18 1 C 0.009467 -0.013990 -0.039689 -0.011581 0.011159 -0.009848 2 C -0.029376 -0.028588 0.335521 -0.022048 -0.037490 -0.029753 3 C -0.000274 0.000394 -0.008348 -0.000993 0.000086 -0.003238 4 H 0.000028 -0.000021 0.000152 -0.000050 0.000012 0.000194 5 H 0.000003 -0.000049 0.000999 0.000082 0.000010 -0.000218 6 H -0.000089 0.000183 -0.008745 0.000568 0.000054 -0.000344 7 C 0.000403 0.000355 0.003135 0.000089 -0.000438 0.000380 8 H -0.000228 0.000915 0.000323 -0.000010 -0.000029 -0.000106 9 H 0.000023 0.000276 -0.000369 -0.000028 0.000018 -0.000009 10 H 0.000082 -0.004060 -0.000060 -0.000033 -0.000008 -0.000051 11 C 0.402892 0.414676 -0.048593 0.008562 -0.012848 -0.005277 12 H -0.017416 -0.015906 -0.008518 -0.000197 0.000754 0.000044 13 H 0.557379 -0.021817 -0.010040 0.000084 0.003374 0.000050 14 H -0.021817 0.549881 0.007675 -0.000354 -0.000045 -0.000315 15 C -0.010040 0.007675 4.870296 0.403694 0.415376 0.407020 16 H 0.000084 -0.000354 0.403694 0.537417 -0.019403 -0.015566 17 H 0.003374 -0.000045 0.415376 -0.019403 0.553688 -0.019629 18 H 0.000050 -0.000315 0.407020 -0.015566 -0.019629 0.576267 19 O -0.000146 -0.000058 -0.013751 0.007591 0.000208 0.000269 20 H 0.000021 -0.000007 0.000615 -0.000203 0.000023 -0.000045 21 H -0.000121 0.000003 0.006942 -0.000049 -0.000546 0.000199 22 O -0.001438 0.002024 -0.034985 0.001366 -0.003847 0.005943 23 H 0.002017 -0.000655 -0.005139 -0.000380 0.004605 0.000385 19 20 21 22 23 1 C 0.143323 -0.012823 -0.030687 -0.054055 0.003584 2 C -0.000013 -0.000796 -0.026810 0.194596 -0.021202 3 C -0.012175 0.002712 0.002394 0.000289 -0.000594 4 H 0.001762 0.000125 -0.000420 -0.000135 0.000021 5 H -0.000700 -0.000109 0.000488 0.000030 0.000032 6 H 0.002302 -0.000196 -0.000196 0.000185 -0.000059 7 C -0.040255 0.001098 0.006420 -0.020588 0.001362 8 H -0.000269 -0.000515 0.000479 0.014289 -0.000766 9 H -0.005062 0.003232 -0.000796 0.000093 0.000038 10 H 0.004360 0.000133 0.000204 0.000722 -0.000100 11 C 0.003225 -0.000371 0.001251 -0.024423 -0.000068 12 H 0.000008 -0.000008 -0.000356 0.004467 -0.000103 13 H -0.000146 0.000021 -0.000121 -0.001438 0.002017 14 H -0.000058 -0.000007 0.000003 0.002024 -0.000655 15 C -0.013751 0.000615 0.006942 -0.034985 -0.005139 16 H 0.007591 -0.000203 -0.000049 0.001366 -0.000380 17 H 0.000208 0.000023 -0.000546 -0.003847 0.004605 18 H 0.000269 -0.000045 0.000199 0.005943 0.000385 19 O 7.387152 0.335816 0.310824 -0.051119 0.001755 20 H 0.335816 0.419050 -0.013320 0.000725 0.000100 21 H 0.310824 -0.013320 0.394111 0.089215 -0.004508 22 O -0.051119 0.000725 0.089215 7.941139 0.330505 23 H 0.001755 0.000100 -0.004508 0.330505 0.465715 Mulliken charges: 1 1 C 0.254664 2 C 0.268764 3 C -0.279045 4 H 0.116032 5 H 0.126822 6 H 0.109155 7 C -0.296144 8 H 0.123277 9 H 0.121766 10 H 0.117293 11 C -0.300985 12 H 0.103884 13 H 0.105121 14 H 0.109481 15 C -0.273512 16 H 0.111442 17 H 0.104916 18 H 0.093646 19 O -0.075048 20 H 0.264741 21 H 0.265278 22 O -0.395000 23 H 0.223452 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254664 2 C 0.268764 3 C 0.072965 7 C 0.066192 11 C 0.017502 15 C 0.036492 19 O 0.454971 22 O -0.171549 Electronic spatial extent (au): = 978.5259 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9366 Y= -0.1975 Z= -0.8987 Tot= 4.0427 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.1315 YY= -37.9434 ZZ= -46.6743 XY= -3.7505 XZ= 3.1839 YZ= 1.5080 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.4515 YY= 1.6397 ZZ= -7.0912 XY= -3.7505 XZ= 3.1839 YZ= 1.5080 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.5953 YYY= -3.2182 ZZZ= 13.2562 XYY= 2.5749 XXY= 7.3099 XXZ= -5.9830 XZZ= 0.9118 YZZ= 4.0238 YYZ= -5.1577 XYZ= 0.3900 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -309.9830 YYYY= -413.2572 ZZZZ= -347.7025 XXXY= 33.0932 XXXZ= 24.4582 YYYX= 37.6398 YYYZ= 26.9544 ZZZX= 4.2910 ZZZY= 7.8782 XXYY= -134.2236 XXZZ= -117.4456 YYZZ= -124.8866 XXYZ= 2.9125 YYXZ= -0.3884 ZZXY= 15.6776 N-N= 4.588041026617D+02 E-N=-1.810015580961D+03 KE= 3.860639492970D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.178 -0.565 109.890 1.327 2.167 106.416 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022464 0.000021688 -0.000004171 2 6 -0.000024328 -0.000011194 0.000016590 3 6 -0.000124253 -0.000020561 0.000160201 4 1 -0.000798378 -0.000169127 0.000164296 5 1 0.000357778 -0.000667765 0.000197862 6 1 0.000173723 0.000438454 -0.000318502 7 6 0.000136845 0.000075720 0.000060989 8 1 0.000262035 0.000131870 0.000026976 9 1 0.000113681 0.000057080 -0.000002150 10 1 0.000111974 0.000079778 0.000211143 11 6 -0.000036976 -0.000042694 -0.000113041 12 1 0.000005226 0.000059798 -0.000228065 13 1 -0.000044442 -0.000053192 -0.000027377 14 1 -0.000095962 -0.000180399 -0.000186269 15 6 0.000025072 0.000066199 0.000078050 16 1 0.000034501 0.000097689 0.000150812 17 1 0.000003756 0.000046101 0.000112067 18 1 0.000078533 0.000129500 0.000015677 19 8 -0.000026822 0.000079963 -0.000168581 20 1 0.000081704 0.000054641 -0.000321497 21 1 0.000124178 0.000011420 -0.000090042 22 8 -0.000081217 -0.000103177 0.000069889 23 1 -0.000254163 -0.000101792 0.000195144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000798378 RMS 0.000186947 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt141 Step number 1 out of a maximum of 40 Point Number: 71 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 7.08960 # OF POINTS ALONG THE PATH = 141 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.502762 0.560038 -0.008402 2 6 0 0.414337 -0.686524 -0.141452 3 6 0 -0.467180 1.257419 1.341189 4 1 0 -0.418445 2.335513 1.210302 5 1 0 -1.356332 1.021198 1.921822 6 1 0 0.396390 0.945678 1.922353 7 6 0 -0.425803 1.515172 -1.179757 8 1 0 -0.486534 0.999295 -2.134592 9 1 0 -1.224126 2.254056 -1.109440 10 1 0 0.516501 2.056596 -1.131817 11 6 0 1.859169 -0.274152 -0.386794 12 1 0 2.230067 0.343284 0.430674 13 1 0 2.481110 -1.166223 -0.439437 14 1 0 1.962960 0.275510 -1.318360 15 6 0 0.307339 -1.636141 1.049931 16 1 0 -0.724551 -1.904619 1.266747 17 1 0 0.859382 -2.547618 0.820600 18 1 0 0.750403 -1.205539 1.944338 19 8 0 -1.897047 -0.145699 -0.129998 20 1 0 -2.599499 0.449008 -0.440199 21 1 0 -1.699914 -0.852656 -0.814008 22 8 0 -0.138333 -1.339839 -1.316758 23 1 0 0.162868 -2.253757 -1.356941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553284 0.000000 3 C 1.519540 2.598887 0.000000 4 H 2.155147 3.413718 1.087103 0.000000 5 H 2.160327 3.210714 1.087900 1.764460 0.000000 6 H 2.164488 2.631292 1.086594 1.761424 1.754348 7 C 1.513367 2.575147 2.534427 2.526934 3.275620 8 H 2.171151 2.761552 3.485406 3.602559 4.148678 9 H 2.145309 3.502653 2.751697 2.457023 3.275053 10 H 2.130879 2.918214 2.778861 2.537211 3.728842 11 C 2.533333 1.522427 3.277733 3.814262 4.164983 12 H 2.776351 2.164418 2.989953 3.404616 3.942759 13 H 3.474084 2.142534 4.211541 4.836446 5.008623 14 H 2.806552 2.169990 3.734023 4.038420 4.698141 15 C 2.568956 1.527289 3.009552 4.040609 3.254143 16 H 2.783833 2.182623 3.173369 4.251541 3.064094 17 H 3.492880 2.141794 4.063138 5.062577 4.342640 18 H 2.915627 2.175508 2.812910 3.800535 3.065484 19 O 1.567444 2.373841 2.485488 3.184192 2.421567 20 H 2.143614 3.234485 2.893727 3.322657 2.729837 21 H 2.019376 2.224858 3.258363 3.988035 3.333789 22 O 2.335409 1.453826 3.730760 4.469083 4.188844 23 H 3.190465 1.999218 4.472720 5.290564 4.876842 6 7 8 9 10 6 H 0.000000 7 C 3.259358 0.000000 8 H 4.152257 1.086981 0.000000 9 H 3.678274 1.090052 1.780282 0.000000 10 H 3.252157 1.087830 1.769046 1.751934 0.000000 11 C 2.993305 3.008583 3.190422 4.052254 2.791094 12 H 2.439336 3.319707 3.793529 4.237269 2.883249 13 H 3.792656 4.023443 4.045977 5.086844 3.837401 14 H 3.661351 2.694840 2.681441 3.757102 2.302024 15 C 2.726691 3.929349 4.209150 4.705518 4.294192 16 H 3.132175 4.215401 4.478669 4.815643 4.794220 17 H 3.692065 4.707377 4.808872 5.578722 5.012813 18 H 2.180263 4.306472 4.798852 5.019276 4.489874 19 O 3.265440 2.454597 2.705357 2.677863 3.417449 20 H 3.847556 2.531522 2.763766 2.365952 3.573811 21 H 3.887952 2.713622 2.577975 3.156789 3.671137 22 O 4.000170 2.872716 2.502328 3.760054 3.463926 23 H 4.587449 3.818738 3.407172 4.722858 4.330691 11 12 13 14 15 11 C 0.000000 12 H 1.089516 0.000000 13 H 1.088748 1.760320 0.000000 14 H 1.086607 1.770609 1.766233 0.000000 15 C 2.515427 2.828160 2.676624 3.464721 0.000000 16 H 3.473936 3.805503 3.705746 4.319543 1.088065 17 H 2.761526 3.223063 2.475065 3.709864 1.090016 18 H 2.744271 2.622869 2.946061 3.782724 1.087055 19 O 3.767175 4.193629 4.506160 4.060699 2.910836 20 H 4.517249 4.908595 5.331187 4.649441 3.875312 21 H 3.631013 4.292348 4.209464 3.865718 2.849067 22 O 2.447557 3.390536 2.767908 2.650431 2.426445 23 H 2.781630 3.770080 2.720072 3.104676 2.489046 16 17 18 19 20 16 H 0.000000 17 H 1.766731 0.000000 18 H 1.767295 1.753807 0.000000 19 O 2.533661 3.777665 3.526347 0.000000 20 H 3.459574 4.746919 4.432312 0.971257 0.000000 21 H 2.527350 3.477763 3.706353 1.003255 1.625828 22 O 2.708713 2.649994 3.382697 2.434635 3.166334 23 H 2.791621 2.305031 3.513175 3.192577 3.971905 21 22 23 21 H 0.000000 22 O 1.711327 0.000000 23 H 2.393285 0.963112 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3408208 1.7467688 1.7260742 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.8614121327 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.8251272921 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.74D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000818 -0.000008 -0.000159 Rot= 1.000000 0.000049 0.000160 0.000186 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6272748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1433. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 1039 861. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1433. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1442 1022. Error on total polarization charges = 0.00932 SCF Done: E(RB3LYP) = -388.135215858 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18532917D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27252 -19.17751 -10.30313 -10.27814 -10.19622 Alpha occ. eigenvalues -- -10.19501 -10.18571 -10.18437 -1.16682 -1.07118 Alpha occ. eigenvalues -- -0.86489 -0.79170 -0.74090 -0.71882 -0.69938 Alpha occ. eigenvalues -- -0.64316 -0.61242 -0.55117 -0.52982 -0.50963 Alpha occ. eigenvalues -- -0.49232 -0.46937 -0.45406 -0.43271 -0.42713 Alpha occ. eigenvalues -- -0.42634 -0.41672 -0.40858 -0.39945 -0.38705 Alpha occ. eigenvalues -- -0.38163 -0.36379 -0.33187 Alpha virt. eigenvalues -- -0.01779 0.01434 0.02604 0.04702 0.06075 Alpha virt. eigenvalues -- 0.06620 0.07475 0.07570 0.08435 0.09679 Alpha virt. eigenvalues -- 0.10292 0.10973 0.11871 0.12188 0.12796 Alpha virt. eigenvalues -- 0.13619 0.14335 0.14910 0.15702 0.17481 Alpha virt. eigenvalues -- 0.17747 0.20208 0.21132 0.22496 0.22982 Alpha virt. eigenvalues -- 0.24341 0.25454 0.26027 0.26933 0.28713 Alpha virt. eigenvalues -- 0.29568 0.30799 0.32586 0.34602 0.36212 Alpha virt. eigenvalues -- 0.36435 0.37386 0.38078 0.38359 0.38898 Alpha virt. eigenvalues -- 0.39615 0.39997 0.40605 0.41466 0.41804 Alpha virt. eigenvalues -- 0.42739 0.43100 0.43669 0.44121 0.44997 Alpha virt. eigenvalues -- 0.45780 0.45885 0.46916 0.48110 0.49433 Alpha virt. eigenvalues -- 0.50051 0.50730 0.53006 0.54560 0.54786 Alpha virt. eigenvalues -- 0.57465 0.57860 0.60467 0.63455 0.65735 Alpha virt. eigenvalues -- 0.65925 0.67178 0.68768 0.69414 0.70584 Alpha virt. eigenvalues -- 0.73110 0.75723 0.78489 0.79128 0.81105 Alpha virt. eigenvalues -- 0.83399 0.84087 0.85357 0.87498 0.88110 Alpha virt. eigenvalues -- 0.89292 0.89771 0.91426 0.92639 0.93166 Alpha virt. eigenvalues -- 0.94294 0.95260 0.96442 0.96902 0.98200 Alpha virt. eigenvalues -- 0.99454 1.01480 1.02369 1.03354 1.03743 Alpha virt. eigenvalues -- 1.05009 1.06715 1.08288 1.08828 1.09540 Alpha virt. eigenvalues -- 1.10282 1.12485 1.14699 1.16167 1.16617 Alpha virt. eigenvalues -- 1.18836 1.20184 1.21082 1.21917 1.22976 Alpha virt. eigenvalues -- 1.25405 1.26409 1.27617 1.27921 1.29748 Alpha virt. eigenvalues -- 1.30568 1.32091 1.32462 1.33666 1.36323 Alpha virt. eigenvalues -- 1.37196 1.38916 1.39835 1.40554 1.41066 Alpha virt. eigenvalues -- 1.43252 1.44161 1.45852 1.47373 1.48519 Alpha virt. eigenvalues -- 1.49759 1.50056 1.51071 1.51741 1.52719 Alpha virt. eigenvalues -- 1.53325 1.55493 1.56352 1.57026 1.58405 Alpha virt. eigenvalues -- 1.59143 1.60803 1.61564 1.64339 1.66493 Alpha virt. eigenvalues -- 1.66759 1.68293 1.70957 1.74717 1.79053 Alpha virt. eigenvalues -- 1.81012 1.83163 1.84908 1.86918 1.88800 Alpha virt. eigenvalues -- 1.90222 1.93094 1.94873 1.97962 2.00251 Alpha virt. eigenvalues -- 2.03707 2.05162 2.05564 2.08052 2.09179 Alpha virt. eigenvalues -- 2.12435 2.17841 2.18811 2.20626 2.24557 Alpha virt. eigenvalues -- 2.26339 2.28446 2.29162 2.41058 2.42279 Alpha virt. eigenvalues -- 2.45484 2.46824 2.47837 2.47961 2.50535 Alpha virt. eigenvalues -- 2.51172 2.53937 2.54204 2.55563 2.60086 Alpha virt. eigenvalues -- 2.61617 2.64223 2.66601 2.66962 2.69499 Alpha virt. eigenvalues -- 2.71091 2.73286 2.73612 2.76122 2.76712 Alpha virt. eigenvalues -- 2.77057 2.78625 2.80006 2.80863 2.82348 Alpha virt. eigenvalues -- 2.83385 2.84375 2.87326 2.87676 2.88475 Alpha virt. eigenvalues -- 2.89787 2.90967 2.91239 2.92291 2.95336 Alpha virt. eigenvalues -- 2.97216 2.98383 3.00078 3.01292 3.02298 Alpha virt. eigenvalues -- 3.03282 3.03605 3.05337 3.07703 3.08241 Alpha virt. eigenvalues -- 3.09715 3.10723 3.11702 3.11943 3.14328 Alpha virt. eigenvalues -- 3.16596 3.19920 3.20493 3.21109 3.22048 Alpha virt. eigenvalues -- 3.24189 3.25462 3.26601 3.27951 3.29774 Alpha virt. eigenvalues -- 3.31165 3.31698 3.32284 3.33587 3.34957 Alpha virt. eigenvalues -- 3.36025 3.38004 3.38383 3.39570 3.40112 Alpha virt. eigenvalues -- 3.41839 3.42371 3.43791 3.44910 3.44956 Alpha virt. eigenvalues -- 3.46453 3.47820 3.49027 3.49657 3.51025 Alpha virt. eigenvalues -- 3.53128 3.54884 3.56150 3.56671 3.58309 Alpha virt. eigenvalues -- 3.59801 3.60220 3.62818 3.64477 3.66009 Alpha virt. eigenvalues -- 3.67270 3.69314 3.70463 3.72004 3.73240 Alpha virt. eigenvalues -- 3.74488 3.75969 3.77137 3.81017 3.82305 Alpha virt. eigenvalues -- 3.83421 3.84052 3.86478 3.88399 3.89149 Alpha virt. eigenvalues -- 3.91291 3.93146 3.93485 3.94951 3.95546 Alpha virt. eigenvalues -- 3.96846 3.97585 3.98543 4.00611 4.01341 Alpha virt. eigenvalues -- 4.02525 4.03126 4.04112 4.05139 4.06923 Alpha virt. eigenvalues -- 4.08345 4.09015 4.09944 4.10275 4.12605 Alpha virt. eigenvalues -- 4.13632 4.14737 4.15330 4.15848 4.17072 Alpha virt. eigenvalues -- 4.20270 4.20664 4.20973 4.21670 4.22699 Alpha virt. eigenvalues -- 4.24268 4.26321 4.27891 4.29204 4.29813 Alpha virt. eigenvalues -- 4.30392 4.33150 4.34008 4.34914 4.36559 Alpha virt. eigenvalues -- 4.37419 4.41291 4.43240 4.45210 4.47254 Alpha virt. eigenvalues -- 4.48698 4.49024 4.52782 4.55390 4.56096 Alpha virt. eigenvalues -- 4.57742 4.60210 4.61104 4.62224 4.63000 Alpha virt. eigenvalues -- 4.65862 4.66787 4.67761 4.68792 4.70124 Alpha virt. eigenvalues -- 4.72586 4.73981 4.75240 4.76314 4.78754 Alpha virt. eigenvalues -- 4.79303 4.80992 4.82905 4.83915 4.85983 Alpha virt. eigenvalues -- 4.95638 4.97564 4.99211 5.01696 5.06401 Alpha virt. eigenvalues -- 5.07748 5.09220 5.10932 5.12343 5.14414 Alpha virt. eigenvalues -- 5.16448 5.17157 5.20071 5.22723 5.23604 Alpha virt. eigenvalues -- 5.25168 5.26021 5.28059 5.29308 5.30528 Alpha virt. eigenvalues -- 5.33686 5.34810 5.35519 5.37089 5.38956 Alpha virt. eigenvalues -- 5.39338 5.42028 5.43247 5.44247 5.44626 Alpha virt. eigenvalues -- 5.47595 5.50079 5.51970 5.53819 5.57417 Alpha virt. eigenvalues -- 5.59497 5.62998 5.64967 5.65291 5.65974 Alpha virt. eigenvalues -- 5.69902 5.70322 5.73387 5.73655 5.76522 Alpha virt. eigenvalues -- 5.79658 5.91081 6.02989 6.04890 6.36805 Alpha virt. eigenvalues -- 6.49466 6.55665 6.62909 6.67701 6.68854 Alpha virt. eigenvalues -- 6.69941 6.81808 6.89119 6.90112 6.94332 Alpha virt. eigenvalues -- 7.08554 7.21101 7.27256 7.36577 7.43050 Alpha virt. eigenvalues -- 7.50242 7.79311 22.60191 22.70773 23.58360 Alpha virt. eigenvalues -- 23.63227 23.72271 23.78574 44.14917 44.33230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.153018 0.260016 0.267171 -0.034888 -0.019578 -0.055784 2 C 0.260016 4.921138 -0.030454 0.003875 -0.003706 0.010753 3 C 0.267171 -0.030454 4.878152 0.417350 0.393725 0.426939 4 H -0.034888 0.003875 0.417350 0.543762 -0.015832 -0.021588 5 H -0.019578 -0.003706 0.393725 -0.015832 0.527319 -0.014583 6 H -0.055784 0.010753 0.426939 -0.021588 -0.014583 0.551629 7 C 0.319543 -0.029569 -0.045195 -0.009850 0.004553 0.001215 8 H -0.021441 -0.012988 0.008137 0.000367 -0.000389 -0.000228 9 H -0.030375 0.009686 -0.013156 0.001488 0.000194 0.000208 10 H -0.038086 -0.011740 -0.000281 -0.001695 0.000055 -0.000005 11 C -0.055087 0.326527 -0.002922 -0.000250 0.000406 -0.001745 12 H 0.007314 -0.046879 -0.000441 -0.000035 0.000063 0.000275 13 H 0.009421 -0.029312 -0.000260 0.000028 0.000003 -0.000091 14 H -0.014303 -0.028214 0.000426 -0.000023 -0.000048 0.000180 15 C -0.039787 0.335168 -0.008043 0.000125 0.001100 -0.008949 16 H -0.011178 -0.022478 -0.001164 -0.000053 0.000081 0.000598 17 H 0.011173 -0.037459 0.000069 0.000013 0.000011 0.000049 18 H -0.010233 -0.029352 -0.002984 0.000190 -0.000275 -0.000408 19 O 0.143938 0.000050 -0.012380 0.001659 -0.000662 0.002390 20 H -0.013006 -0.000803 0.002820 0.000139 -0.000153 -0.000195 21 H -0.030819 -0.026982 0.002371 -0.000422 0.000491 -0.000200 22 O -0.053987 0.194805 0.000327 -0.000138 0.000033 0.000182 23 H 0.003570 -0.021225 -0.000598 0.000021 0.000032 -0.000059 7 8 9 10 11 12 1 C 0.319543 -0.021441 -0.030375 -0.038086 -0.055087 0.007314 2 C -0.029569 -0.012988 0.009686 -0.011740 0.326527 -0.046879 3 C -0.045195 0.008137 -0.013156 -0.000281 -0.002922 -0.000441 4 H -0.009850 0.000367 0.001488 -0.001695 -0.000250 -0.000035 5 H 0.004553 -0.000389 0.000194 0.000055 0.000406 0.000063 6 H 0.001215 -0.000228 0.000208 -0.000005 -0.001745 0.000275 7 C 4.878292 0.405673 0.415227 0.405150 0.001445 -0.002999 8 H 0.405673 0.517716 -0.018135 -0.014798 -0.001553 0.000405 9 H 0.415227 -0.018135 0.534021 -0.017703 -0.000150 -0.000066 10 H 0.405150 -0.014798 -0.017703 0.559142 0.001204 0.000021 11 C 0.001445 -0.001553 -0.000150 0.001204 4.880255 0.413753 12 H -0.002999 0.000405 -0.000066 0.000021 0.413753 0.561870 13 H 0.000404 -0.000228 0.000023 0.000082 0.402904 -0.017387 14 H 0.000483 0.000906 0.000277 -0.004099 0.414557 -0.015938 15 C 0.003269 0.000314 -0.000370 -0.000072 -0.048545 -0.008446 16 H 0.000086 -0.000010 -0.000028 -0.000032 0.008573 -0.000201 17 H -0.000445 -0.000028 0.000018 -0.000008 -0.012847 0.000757 18 H 0.000395 -0.000105 -0.000009 -0.000052 -0.005301 0.000049 19 O -0.040318 -0.000258 -0.005100 0.004357 0.003213 0.000008 20 H 0.001135 -0.000515 0.003252 0.000134 -0.000372 -0.000009 21 H 0.006555 0.000463 -0.000799 0.000197 0.001273 -0.000358 22 O -0.020416 0.014186 0.000080 0.000723 -0.024354 0.004459 23 H 0.001340 -0.000756 0.000039 -0.000098 -0.000042 -0.000106 13 14 15 16 17 18 1 C 0.009421 -0.014303 -0.039787 -0.011178 0.011173 -0.010233 2 C -0.029312 -0.028214 0.335168 -0.022478 -0.037459 -0.029352 3 C -0.000260 0.000426 -0.008043 -0.001164 0.000069 -0.002984 4 H 0.000028 -0.000023 0.000125 -0.000053 0.000013 0.000190 5 H 0.000003 -0.000048 0.001100 0.000081 0.000011 -0.000275 6 H -0.000091 0.000180 -0.008949 0.000598 0.000049 -0.000408 7 C 0.000404 0.000483 0.003269 0.000086 -0.000445 0.000395 8 H -0.000228 0.000906 0.000314 -0.000010 -0.000028 -0.000105 9 H 0.000023 0.000277 -0.000370 -0.000028 0.000018 -0.000009 10 H 0.000082 -0.004099 -0.000072 -0.000032 -0.000008 -0.000052 11 C 0.402904 0.414557 -0.048545 0.008573 -0.012847 -0.005301 12 H -0.017387 -0.015938 -0.008446 -0.000201 0.000757 0.000049 13 H 0.557309 -0.021810 -0.010053 0.000087 0.003371 0.000052 14 H -0.021810 0.549918 0.007651 -0.000354 -0.000045 -0.000312 15 C -0.010053 0.007651 4.870771 0.403907 0.415406 0.406790 16 H 0.000087 -0.000354 0.403907 0.537037 -0.019393 -0.015548 17 H 0.003371 -0.000045 0.415406 -0.019393 0.553420 -0.019606 18 H 0.000052 -0.000312 0.406790 -0.015548 -0.019606 0.576172 19 O -0.000146 -0.000054 -0.013667 0.007510 0.000200 0.000266 20 H 0.000022 -0.000007 0.000601 -0.000203 0.000023 -0.000044 21 H -0.000125 0.000006 0.007009 -0.000036 -0.000548 0.000192 22 O -0.001423 0.002003 -0.035214 0.001403 -0.003860 0.005931 23 H 0.001992 -0.000650 -0.005061 -0.000382 0.004613 0.000386 19 20 21 22 23 1 C 0.143938 -0.013006 -0.030819 -0.053987 0.003570 2 C 0.000050 -0.000803 -0.026982 0.194805 -0.021225 3 C -0.012380 0.002820 0.002371 0.000327 -0.000598 4 H 0.001659 0.000139 -0.000422 -0.000138 0.000021 5 H -0.000662 -0.000153 0.000491 0.000033 0.000032 6 H 0.002390 -0.000195 -0.000200 0.000182 -0.000059 7 C -0.040318 0.001135 0.006555 -0.020416 0.001340 8 H -0.000258 -0.000515 0.000463 0.014186 -0.000756 9 H -0.005100 0.003252 -0.000799 0.000080 0.000039 10 H 0.004357 0.000134 0.000197 0.000723 -0.000098 11 C 0.003213 -0.000372 0.001273 -0.024354 -0.000042 12 H 0.000008 -0.000009 -0.000358 0.004459 -0.000106 13 H -0.000146 0.000022 -0.000125 -0.001423 0.001992 14 H -0.000054 -0.000007 0.000006 0.002003 -0.000650 15 C -0.013667 0.000601 0.007009 -0.035214 -0.005061 16 H 0.007510 -0.000203 -0.000036 0.001403 -0.000382 17 H 0.000200 0.000023 -0.000548 -0.003860 0.004613 18 H 0.000266 -0.000044 0.000192 0.005931 0.000386 19 O 7.388347 0.335883 0.310507 -0.051808 0.001785 20 H 0.335883 0.419012 -0.013283 0.000770 0.000100 21 H 0.310507 -0.013283 0.393420 0.090310 -0.004576 22 O -0.051808 0.000770 0.090310 7.939184 0.330687 23 H 0.001785 0.000100 -0.004576 0.330687 0.465302 Mulliken charges: 1 1 C 0.253390 2 C 0.269143 3 C -0.279608 4 H 0.115755 5 H 0.127160 6 H 0.109416 7 C -0.295975 8 H 0.123266 9 H 0.121377 10 H 0.117604 11 C -0.300942 12 H 0.103892 13 H 0.105138 14 H 0.109449 15 C -0.273903 16 H 0.111780 17 H 0.105118 18 H 0.093806 19 O -0.075718 20 H 0.264698 21 H 0.265356 22 O -0.393885 23 H 0.223686 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.253390 2 C 0.269143 3 C 0.072722 7 C 0.066273 11 C 0.017536 15 C 0.036800 19 O 0.454336 22 O -0.170200 Electronic spatial extent (au): = 978.4818 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9217 Y= -0.2058 Z= -0.9114 Tot= 4.0315 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2061 YY= -37.9122 ZZ= -46.6543 XY= -3.7363 XZ= 3.2359 YZ= 1.4767 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3848 YY= 1.6787 ZZ= -7.0634 XY= -3.7363 XZ= 3.2359 YZ= 1.4767 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.2741 YYY= -3.3499 ZZZ= 13.2497 XYY= 2.5131 XXY= 7.3482 XXZ= -6.0794 XZZ= 0.8555 YZZ= 4.0446 YYZ= -5.1604 XYZ= 0.4179 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.4352 YYYY= -412.7870 ZZZZ= -347.8930 XXXY= 33.0927 XXXZ= 24.9517 YYYX= 37.5939 YYYZ= 27.0163 ZZZX= 4.3722 ZZZY= 7.7898 XXYY= -134.2053 XXZZ= -117.2880 YYZZ= -125.0319 XXYZ= 2.7583 YYXZ= -0.2063 ZZXY= 15.7860 N-N= 4.588251272921D+02 E-N=-1.810054185833D+03 KE= 3.860627764420D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.186 -0.572 109.905 1.348 2.160 106.417 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027395 0.000030399 -0.000007159 2 6 -0.000024945 -0.000013520 0.000017091 3 6 -0.000148206 0.000037952 0.000308043 4 1 -0.000880236 -0.000373545 0.000202719 5 1 0.000602664 -0.000669497 0.000115561 6 1 0.000060359 0.000572950 -0.000451171 7 6 0.000144419 0.000076862 0.000058753 8 1 0.000275449 0.000130686 0.000031682 9 1 0.000116184 0.000050861 -0.000014512 10 1 0.000105295 0.000077410 0.000211569 11 6 -0.000035892 -0.000045436 -0.000105456 12 1 0.000003293 0.000042633 -0.000218860 13 1 -0.000047814 -0.000058242 -0.000024044 14 1 -0.000092252 -0.000181792 -0.000168841 15 6 0.000016578 0.000065895 0.000080046 16 1 0.000026126 0.000097945 0.000146043 17 1 -0.000004161 0.000047444 0.000119438 18 1 0.000062030 0.000132240 0.000015194 19 8 -0.000033664 0.000093869 -0.000173679 20 1 0.000087859 0.000059275 -0.000305025 21 1 0.000107887 0.000019030 -0.000088639 22 8 -0.000075336 -0.000110446 0.000069365 23 1 -0.000238241 -0.000082974 0.000181880 ------------------------------------------------------------------- Cartesian Forces: Max 0.000880236 RMS 0.000213461 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt142 Step number 1 out of a maximum of 40 Point Number: 72 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 7.18952 # OF POINTS ALONG THE PATH = 142 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503268 0.560440 -0.008594 2 6 0 0.413349 -0.686917 -0.140934 3 6 0 -0.470180 1.254927 1.342286 4 1 0 -0.446708 2.334326 1.214685 5 1 0 -1.347086 0.996196 1.931895 6 1 0 0.407065 0.960685 1.912351 7 6 0 -0.421415 1.517491 -1.177971 8 1 0 -0.477649 1.003244 -2.133992 9 1 0 -1.220548 2.255715 -1.109943 10 1 0 0.520325 2.059418 -1.124940 11 6 0 1.857881 -0.275903 -0.390061 12 1 0 2.230323 0.344778 0.424205 13 1 0 2.479556 -1.168277 -0.440227 14 1 0 1.960119 0.269995 -1.324001 15 6 0 0.307749 -1.633969 1.052414 16 1 0 -0.723947 -1.901536 1.271372 17 1 0 0.859241 -2.546134 0.824473 18 1 0 0.752275 -1.201119 1.945043 19 8 0 -1.897516 -0.143261 -0.134985 20 1 0 -2.597554 0.451624 -0.450098 21 1 0 -1.696673 -0.852038 -0.817017 22 8 0 -0.141243 -1.342151 -1.314577 23 1 0 0.155903 -2.257535 -1.351383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553577 0.000000 3 C 1.519304 2.598331 0.000000 4 H 2.155523 3.421302 1.087168 0.000000 5 H 2.160419 3.198221 1.087908 1.765124 0.000000 6 H 2.163084 2.632606 1.086789 1.761407 1.754619 7 C 1.513303 2.575207 2.534366 2.528371 3.286317 8 H 2.171186 2.760942 3.485385 3.603661 4.157813 9 H 2.145091 3.502525 2.752827 2.451306 3.294720 10 H 2.130940 2.919259 2.777681 2.546482 3.736563 11 C 2.533774 1.522390 3.280905 3.834010 4.157106 12 H 2.776030 2.164526 2.993987 3.427776 3.936410 13 H 3.474479 2.142544 4.213099 4.854891 4.995506 14 H 2.807655 2.169753 3.739724 4.061921 4.697428 15 C 2.568836 1.527133 3.005814 4.042635 3.229509 16 H 2.783585 2.182510 3.167442 4.245304 3.036683 17 H 3.493026 2.141849 4.059994 5.067213 4.317679 18 H 2.914821 2.174989 2.808892 3.803992 3.039026 19 O 1.566876 2.373962 2.484864 3.172521 2.423495 20 H 2.143082 3.233789 2.895454 3.307900 2.744835 21 H 2.018132 2.221833 3.256712 3.980344 3.330870 22 O 2.335916 1.454076 3.729870 4.472913 4.178695 23 H 3.190388 1.999576 4.470483 5.294623 4.860623 6 7 8 9 10 6 H 0.000000 7 C 3.247537 0.000000 8 H 4.142152 1.087009 0.000000 9 H 3.668854 1.090054 1.780241 0.000000 10 H 3.231900 1.087829 1.769080 1.751969 0.000000 11 C 2.989167 3.005370 3.183114 4.050191 2.789772 12 H 2.432733 3.312693 3.782997 4.232470 2.874706 13 H 3.789765 4.021597 4.040966 5.085568 3.837373 14 H 3.655545 2.692448 2.671414 3.755736 2.305356 15 C 2.735248 3.929121 4.210098 4.705435 4.292687 16 H 3.143621 4.216699 4.482736 4.816639 4.793713 17 H 3.699421 4.707749 4.810184 5.579000 5.012603 18 H 2.189437 4.303673 4.796922 5.017437 4.484384 19 O 3.274351 2.454545 2.706756 2.676549 3.417274 20 H 3.855909 2.530109 2.762929 2.363532 3.572336 21 H 3.893729 2.715002 2.581184 3.157630 3.672393 22 O 4.002093 2.876579 2.507087 3.761836 3.470491 23 H 4.590423 3.822851 3.412704 4.724652 4.338222 11 12 13 14 15 11 C 0.000000 12 H 1.089490 0.000000 13 H 1.088727 1.760310 0.000000 14 H 1.086601 1.770544 1.766210 0.000000 15 C 2.515549 2.829554 2.676114 3.464499 0.000000 16 H 3.474029 3.806748 3.705357 4.319227 1.088086 17 H 2.761580 3.224508 2.474546 3.709239 1.090021 18 H 2.744285 2.624380 2.945180 3.782818 1.087083 19 O 3.766386 4.194035 4.505839 4.057819 2.914673 20 H 4.514842 4.907567 5.329279 4.644252 3.879178 21 H 3.626165 4.288857 4.205100 3.858513 2.850244 22 O 2.447061 3.390194 2.768268 2.648552 2.426807 23 H 2.783475 3.771997 2.723243 3.105536 2.487997 16 17 18 19 20 16 H 0.000000 17 H 1.766836 0.000000 18 H 1.767385 1.753905 0.000000 19 O 2.539023 3.780749 3.530861 0.000000 20 H 3.465721 4.749790 4.437298 0.971204 0.000000 21 H 2.531603 3.478095 3.707854 1.003927 1.626576 22 O 2.709167 2.650675 3.382807 2.431721 3.162027 23 H 2.789214 2.304847 3.512563 3.188465 3.966533 21 22 23 21 H 0.000000 22 O 1.705033 0.000000 23 H 2.386003 0.963109 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3409699 1.7466829 1.7265217 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.8881280425 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.8518352278 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.73D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000798 -0.000010 -0.000152 Rot= 1.000000 0.000049 0.000168 0.000191 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6264075. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 2.15D-15 for 1106 879. Iteration 1 A^-1*A deviation from unit magnitude is 3.00D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 1.77D-15 for 1424 767. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.135384089 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19399267D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27228 -19.17785 -10.30304 -10.27823 -10.19624 Alpha occ. eigenvalues -- -10.19498 -10.18577 -10.18438 -1.16669 -1.07139 Alpha occ. eigenvalues -- -0.86493 -0.79169 -0.74100 -0.71873 -0.69950 Alpha occ. eigenvalues -- -0.64291 -0.61245 -0.55128 -0.52993 -0.50953 Alpha occ. eigenvalues -- -0.49215 -0.46948 -0.45432 -0.43273 -0.42719 Alpha occ. eigenvalues -- -0.42622 -0.41668 -0.40856 -0.39946 -0.38723 Alpha occ. eigenvalues -- -0.38161 -0.36386 -0.33217 Alpha virt. eigenvalues -- -0.01768 0.01463 0.02607 0.04700 0.06070 Alpha virt. eigenvalues -- 0.06642 0.07487 0.07564 0.08438 0.09679 Alpha virt. eigenvalues -- 0.10271 0.10990 0.11856 0.12174 0.12761 Alpha virt. eigenvalues -- 0.13622 0.14346 0.14950 0.15703 0.17483 Alpha virt. eigenvalues -- 0.17790 0.20256 0.21077 0.22495 0.22891 Alpha virt. eigenvalues -- 0.24329 0.25472 0.26024 0.26964 0.28709 Alpha virt. eigenvalues -- 0.29554 0.30799 0.32581 0.34573 0.36233 Alpha virt. eigenvalues -- 0.36480 0.37471 0.38062 0.38345 0.38894 Alpha virt. eigenvalues -- 0.39629 0.39954 0.40627 0.41456 0.41773 Alpha virt. eigenvalues -- 0.42730 0.43086 0.43658 0.44100 0.44988 Alpha virt. eigenvalues -- 0.45777 0.45889 0.46872 0.48140 0.49408 Alpha virt. eigenvalues -- 0.50017 0.50741 0.53013 0.54490 0.54803 Alpha virt. eigenvalues -- 0.57550 0.57898 0.60506 0.63391 0.65704 Alpha virt. eigenvalues -- 0.65807 0.67310 0.68711 0.69717 0.70469 Alpha virt. eigenvalues -- 0.73142 0.75734 0.78475 0.79097 0.81058 Alpha virt. eigenvalues -- 0.83424 0.84104 0.85408 0.87446 0.88081 Alpha virt. eigenvalues -- 0.89296 0.89656 0.91356 0.92723 0.93112 Alpha virt. eigenvalues -- 0.94389 0.95130 0.96526 0.96770 0.98109 Alpha virt. eigenvalues -- 0.99461 1.01476 1.02404 1.03321 1.03892 Alpha virt. eigenvalues -- 1.04939 1.06759 1.08280 1.08941 1.09430 Alpha virt. eigenvalues -- 1.10288 1.12453 1.14802 1.16339 1.16638 Alpha virt. eigenvalues -- 1.18893 1.20219 1.21145 1.21880 1.22968 Alpha virt. eigenvalues -- 1.25433 1.26474 1.27738 1.27916 1.29663 Alpha virt. eigenvalues -- 1.30462 1.32019 1.32473 1.33582 1.36463 Alpha virt. eigenvalues -- 1.37092 1.38914 1.39900 1.40403 1.41151 Alpha virt. eigenvalues -- 1.43312 1.44154 1.45931 1.47257 1.48463 Alpha virt. eigenvalues -- 1.49698 1.50110 1.51285 1.51730 1.52728 Alpha virt. eigenvalues -- 1.53321 1.55600 1.56362 1.56993 1.58585 Alpha virt. eigenvalues -- 1.59209 1.60799 1.61498 1.64458 1.66546 Alpha virt. eigenvalues -- 1.66828 1.68177 1.70984 1.74670 1.79105 Alpha virt. eigenvalues -- 1.80854 1.83146 1.84734 1.86949 1.88922 Alpha virt. eigenvalues -- 1.90188 1.93010 1.94911 1.97943 2.00309 Alpha virt. eigenvalues -- 2.03663 2.05156 2.05542 2.08134 2.09289 Alpha virt. eigenvalues -- 2.12293 2.17908 2.18673 2.20630 2.24633 Alpha virt. eigenvalues -- 2.26299 2.28463 2.29229 2.41081 2.42344 Alpha virt. eigenvalues -- 2.45416 2.46813 2.47858 2.47946 2.50408 Alpha virt. eigenvalues -- 2.51282 2.53894 2.54306 2.55590 2.60245 Alpha virt. eigenvalues -- 2.61686 2.64226 2.66630 2.67024 2.69568 Alpha virt. eigenvalues -- 2.71098 2.73122 2.73604 2.75949 2.76649 Alpha virt. eigenvalues -- 2.76988 2.78434 2.80062 2.80788 2.82361 Alpha virt. eigenvalues -- 2.83261 2.84492 2.87275 2.87681 2.88496 Alpha virt. eigenvalues -- 2.89672 2.90858 2.91068 2.92104 2.95475 Alpha virt. eigenvalues -- 2.97372 2.98227 3.00154 3.01379 3.02234 Alpha virt. eigenvalues -- 3.03228 3.03650 3.05303 3.07728 3.08288 Alpha virt. eigenvalues -- 3.09815 3.10707 3.11653 3.11903 3.14339 Alpha virt. eigenvalues -- 3.16416 3.19903 3.20407 3.21135 3.22184 Alpha virt. eigenvalues -- 3.24124 3.25519 3.26569 3.28065 3.29757 Alpha virt. eigenvalues -- 3.31245 3.31796 3.32172 3.33572 3.35100 Alpha virt. eigenvalues -- 3.36146 3.38078 3.38611 3.39662 3.40276 Alpha virt. eigenvalues -- 3.41839 3.42242 3.43818 3.44885 3.44975 Alpha virt. eigenvalues -- 3.46485 3.47751 3.49135 3.49693 3.51041 Alpha virt. eigenvalues -- 3.53228 3.54906 3.56203 3.56784 3.58289 Alpha virt. eigenvalues -- 3.59838 3.60341 3.62711 3.64339 3.66060 Alpha virt. eigenvalues -- 3.67217 3.69371 3.70478 3.72039 3.73179 Alpha virt. eigenvalues -- 3.74456 3.76040 3.77214 3.80954 3.82333 Alpha virt. eigenvalues -- 3.83328 3.84013 3.86413 3.88455 3.89171 Alpha virt. eigenvalues -- 3.91360 3.93122 3.93278 3.95059 3.95567 Alpha virt. eigenvalues -- 3.96933 3.97633 3.98549 4.00489 4.01471 Alpha virt. eigenvalues -- 4.02422 4.03197 4.04109 4.05140 4.07116 Alpha virt. eigenvalues -- 4.08377 4.09077 4.09948 4.10324 4.12856 Alpha virt. eigenvalues -- 4.13570 4.14676 4.15343 4.15953 4.17150 Alpha virt. eigenvalues -- 4.20318 4.20603 4.20930 4.21715 4.22640 Alpha virt. eigenvalues -- 4.24229 4.26476 4.28031 4.29302 4.29876 Alpha virt. eigenvalues -- 4.30599 4.33163 4.34011 4.34989 4.36635 Alpha virt. eigenvalues -- 4.37491 4.41249 4.43193 4.45030 4.47177 Alpha virt. eigenvalues -- 4.48740 4.49277 4.52769 4.55522 4.56036 Alpha virt. eigenvalues -- 4.57727 4.60127 4.60910 4.62262 4.62986 Alpha virt. eigenvalues -- 4.65825 4.66802 4.67783 4.68855 4.70217 Alpha virt. eigenvalues -- 4.72584 4.73985 4.75307 4.76311 4.78628 Alpha virt. eigenvalues -- 4.79269 4.81068 4.82892 4.83910 4.86017 Alpha virt. eigenvalues -- 4.95689 4.97509 4.99145 5.01645 5.06377 Alpha virt. eigenvalues -- 5.07600 5.09177 5.10832 5.12293 5.14350 Alpha virt. eigenvalues -- 5.16517 5.17196 5.20183 5.22726 5.23589 Alpha virt. eigenvalues -- 5.25168 5.25903 5.28124 5.29367 5.30522 Alpha virt. eigenvalues -- 5.33694 5.34813 5.35474 5.37106 5.38911 Alpha virt. eigenvalues -- 5.39331 5.41887 5.43118 5.44142 5.44748 Alpha virt. eigenvalues -- 5.47615 5.50055 5.51845 5.53883 5.57414 Alpha virt. eigenvalues -- 5.59494 5.62966 5.64985 5.65300 5.66191 Alpha virt. eigenvalues -- 5.69960 5.70285 5.73292 5.73595 5.76417 Alpha virt. eigenvalues -- 5.79761 5.91071 6.03059 6.04809 6.36712 Alpha virt. eigenvalues -- 6.49514 6.55707 6.62820 6.67654 6.68839 Alpha virt. eigenvalues -- 6.70020 6.81904 6.89302 6.90162 6.94303 Alpha virt. eigenvalues -- 7.08698 7.21280 7.27314 7.36563 7.42947 Alpha virt. eigenvalues -- 7.50267 7.79232 22.60167 22.70764 23.58579 Alpha virt. eigenvalues -- 23.63137 23.72287 23.78679 44.14885 44.33243 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.155872 0.258773 0.267144 -0.034554 -0.019508 -0.056105 2 C 0.258773 4.922793 -0.030689 0.004173 -0.004367 0.011102 3 C 0.267144 -0.030689 4.879229 0.416845 0.394142 0.426707 4 H -0.034554 0.004173 0.416845 0.543974 -0.016042 -0.021415 5 H -0.019508 -0.004367 0.394142 -0.016042 0.527002 -0.014493 6 H -0.056105 0.011102 0.426707 -0.021415 -0.014493 0.551537 7 C 0.318369 -0.029611 -0.045170 -0.009875 0.004813 0.000892 8 H -0.021419 -0.012765 0.008118 0.000365 -0.000386 -0.000228 9 H -0.029985 0.009661 -0.013359 0.001618 0.000175 0.000224 10 H -0.038270 -0.011876 -0.000054 -0.001714 0.000039 -0.000001 11 C -0.054771 0.326129 -0.003222 -0.000266 0.000424 -0.001634 12 H 0.007791 -0.047327 -0.000509 -0.000018 0.000062 0.000329 13 H 0.009374 -0.029238 -0.000246 0.000028 0.000002 -0.000093 14 H -0.014595 -0.027867 0.000455 -0.000025 -0.000047 0.000176 15 C -0.039846 0.334789 -0.007715 0.000098 0.001212 -0.009135 16 H -0.010765 -0.022945 -0.001349 -0.000055 0.000082 0.000628 17 H 0.011178 -0.037392 0.000051 0.000014 0.000012 0.000043 18 H -0.010621 -0.028961 -0.002710 0.000187 -0.000341 -0.000472 19 O 0.144421 0.000138 -0.012513 0.001547 -0.000637 0.002475 20 H -0.013165 -0.000812 0.002912 0.000155 -0.000195 -0.000194 21 H -0.030932 -0.027115 0.002341 -0.000424 0.000494 -0.000204 22 O -0.053892 0.194945 0.000372 -0.000140 0.000036 0.000179 23 H 0.003555 -0.021236 -0.000602 0.000022 0.000032 -0.000058 7 8 9 10 11 12 1 C 0.318369 -0.021419 -0.029985 -0.038270 -0.054771 0.007791 2 C -0.029611 -0.012765 0.009661 -0.011876 0.326129 -0.047327 3 C -0.045170 0.008118 -0.013359 -0.000054 -0.003222 -0.000509 4 H -0.009875 0.000365 0.001618 -0.001714 -0.000266 -0.000018 5 H 0.004813 -0.000386 0.000175 0.000039 0.000424 0.000062 6 H 0.000892 -0.000228 0.000224 -0.000001 -0.001634 0.000329 7 C 4.878943 0.405601 0.414865 0.405444 0.001558 -0.003178 8 H 0.405601 0.517848 -0.018196 -0.014788 -0.001688 0.000422 9 H 0.414865 -0.018196 0.534544 -0.017649 -0.000147 -0.000067 10 H 0.405444 -0.014788 -0.017649 0.558607 0.001279 0.000019 11 C 0.001558 -0.001688 -0.000147 0.001279 4.880271 0.413912 12 H -0.003178 0.000422 -0.000067 0.000019 0.413912 0.561792 13 H 0.000405 -0.000229 0.000023 0.000083 0.402908 -0.017364 14 H 0.000600 0.000899 0.000279 -0.004131 0.414448 -0.015967 15 C 0.003396 0.000306 -0.000371 -0.000085 -0.048493 -0.008370 16 H 0.000082 -0.000010 -0.000028 -0.000032 0.008585 -0.000205 17 H -0.000450 -0.000028 0.000018 -0.000007 -0.012850 0.000758 18 H 0.000409 -0.000105 -0.000009 -0.000053 -0.005330 0.000052 19 O -0.040348 -0.000250 -0.005134 0.004353 0.003203 0.000008 20 H 0.001177 -0.000517 0.003270 0.000134 -0.000373 -0.000009 21 H 0.006675 0.000448 -0.000801 0.000191 0.001293 -0.000360 22 O -0.020260 0.014097 0.000067 0.000723 -0.024290 0.004454 23 H 0.001320 -0.000748 0.000039 -0.000096 -0.000023 -0.000109 13 14 15 16 17 18 1 C 0.009374 -0.014595 -0.039846 -0.010765 0.011178 -0.010621 2 C -0.029238 -0.027867 0.334789 -0.022945 -0.037392 -0.028961 3 C -0.000246 0.000455 -0.007715 -0.001349 0.000051 -0.002710 4 H 0.000028 -0.000025 0.000098 -0.000055 0.000014 0.000187 5 H 0.000002 -0.000047 0.001212 0.000082 0.000012 -0.000341 6 H -0.000093 0.000176 -0.009135 0.000628 0.000043 -0.000472 7 C 0.000405 0.000600 0.003396 0.000082 -0.000450 0.000409 8 H -0.000229 0.000899 0.000306 -0.000010 -0.000028 -0.000105 9 H 0.000023 0.000279 -0.000371 -0.000028 0.000018 -0.000009 10 H 0.000083 -0.004131 -0.000085 -0.000032 -0.000007 -0.000053 11 C 0.402908 0.414448 -0.048493 0.008585 -0.012850 -0.005330 12 H -0.017364 -0.015967 -0.008370 -0.000205 0.000758 0.000052 13 H 0.557247 -0.021802 -0.010069 0.000090 0.003367 0.000056 14 H -0.021802 0.549948 0.007629 -0.000354 -0.000045 -0.000309 15 C -0.010069 0.007629 4.871306 0.404156 0.415407 0.406557 16 H 0.000090 -0.000354 0.404156 0.536670 -0.019377 -0.015540 17 H 0.003367 -0.000045 0.415407 -0.019377 0.553129 -0.019572 18 H 0.000056 -0.000309 0.406557 -0.015540 -0.019572 0.576064 19 O -0.000146 -0.000051 -0.013604 0.007432 0.000192 0.000265 20 H 0.000022 -0.000007 0.000588 -0.000204 0.000024 -0.000043 21 H -0.000128 0.000009 0.007066 -0.000024 -0.000549 0.000185 22 O -0.001411 0.001983 -0.035421 0.001439 -0.003867 0.005921 23 H 0.001972 -0.000646 -0.004988 -0.000384 0.004618 0.000386 19 20 21 22 23 1 C 0.144421 -0.013165 -0.030932 -0.053892 0.003555 2 C 0.000138 -0.000812 -0.027115 0.194945 -0.021236 3 C -0.012513 0.002912 0.002341 0.000372 -0.000602 4 H 0.001547 0.000155 -0.000424 -0.000140 0.000022 5 H -0.000637 -0.000195 0.000494 0.000036 0.000032 6 H 0.002475 -0.000194 -0.000204 0.000179 -0.000058 7 C -0.040348 0.001177 0.006675 -0.020260 0.001320 8 H -0.000250 -0.000517 0.000448 0.014097 -0.000748 9 H -0.005134 0.003270 -0.000801 0.000067 0.000039 10 H 0.004353 0.000134 0.000191 0.000723 -0.000096 11 C 0.003203 -0.000373 0.001293 -0.024290 -0.000023 12 H 0.000008 -0.000009 -0.000360 0.004454 -0.000109 13 H -0.000146 0.000022 -0.000128 -0.001411 0.001972 14 H -0.000051 -0.000007 0.000009 0.001983 -0.000646 15 C -0.013604 0.000588 0.007066 -0.035421 -0.004988 16 H 0.007432 -0.000204 -0.000024 0.001439 -0.000384 17 H 0.000192 0.000024 -0.000549 -0.003867 0.004618 18 H 0.000265 -0.000043 0.000185 0.005921 0.000386 19 O 7.389296 0.335967 0.310244 -0.052411 0.001811 20 H 0.335967 0.418982 -0.013261 0.000813 0.000100 21 H 0.310244 -0.013261 0.392779 0.091268 -0.004636 22 O -0.052411 0.000813 0.091268 7.937414 0.330846 23 H 0.001811 0.000100 -0.004636 0.330846 0.464959 Mulliken charges: 1 1 C 0.251954 2 C 0.269700 3 C -0.280178 4 H 0.115506 5 H 0.127489 6 H 0.109740 7 C -0.295659 8 H 0.123252 9 H 0.120962 10 H 0.117884 11 C -0.300921 12 H 0.103883 13 H 0.105150 14 H 0.109418 15 C -0.274413 16 H 0.112105 17 H 0.105324 18 H 0.093983 19 O -0.076259 20 H 0.264636 21 H 0.265442 22 O -0.392865 23 H 0.223868 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.251954 2 C 0.269700 3 C 0.072556 7 C 0.066440 11 C 0.017530 15 C 0.037000 19 O 0.453818 22 O -0.168997 Electronic spatial extent (au): = 978.4118 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.9083 Y= -0.2123 Z= -0.9234 Tot= 4.0215 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.2721 YY= -37.8849 ZZ= -46.6341 XY= -3.7248 XZ= 3.2834 YZ= 1.4486 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.3249 YY= 1.7122 ZZ= -7.0370 XY= -3.7248 XZ= 3.2834 YZ= 1.4486 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.9774 YYY= -3.4624 ZZZ= 13.2426 XYY= 2.4539 XXY= 7.3880 XXZ= -6.1705 XZZ= 0.8054 YZZ= 4.0641 YYZ= -5.1604 XYZ= 0.4503 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -310.8322 YYYY= -412.3618 ZZZZ= -348.0449 XXXY= 33.0881 XXXZ= 25.4198 YYYX= 37.5220 YYYZ= 27.0853 ZZZX= 4.4372 ZZZY= 7.7301 XXYY= -134.1598 XXZZ= -117.1422 YYZZ= -125.1509 XXYZ= 2.6212 YYXZ= -0.0463 ZZXY= 15.8879 N-N= 4.588518352278D+02 E-N=-1.810105395287D+03 KE= 3.860629287214D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.185 -0.580 109.907 1.369 2.155 106.410 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15758 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024129 0.000029012 -0.000008969 2 6 -0.000027781 -0.000015276 0.000016676 3 6 -0.000140952 0.000049892 0.000329122 4 1 -0.000946342 -0.000417928 0.000211689 5 1 0.000685015 -0.000713590 0.000124781 6 1 0.000054311 0.000647222 -0.000512293 7 6 0.000148157 0.000076706 0.000056339 8 1 0.000288270 0.000127720 0.000029824 9 1 0.000117845 0.000047075 -0.000023584 10 1 0.000107791 0.000080856 0.000216318 11 6 -0.000037387 -0.000053838 -0.000098460 12 1 0.000004859 0.000032709 -0.000202761 13 1 -0.000050558 -0.000066393 -0.000021990 14 1 -0.000088061 -0.000178135 -0.000161439 15 6 0.000009641 0.000066326 0.000078804 16 1 0.000016098 0.000096436 0.000141225 17 1 -0.000009368 0.000048377 0.000126391 18 1 0.000046762 0.000136519 0.000017945 19 8 -0.000023616 0.000092937 -0.000167510 20 1 0.000076921 0.000076567 -0.000299788 21 1 0.000093271 0.000023435 -0.000091836 22 8 -0.000081013 -0.000092272 0.000068245 23 1 -0.000219734 -0.000094355 0.000171275 ------------------------------------------------------------------- Cartesian Forces: Max 0.000946342 RMS 0.000228782 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt143 Step number 1 out of a maximum of 40 Point Number: 73 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 7.28932 # OF POINTS ALONG THE PATH = 143 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.503729 0.560826 -0.008848 2 6 0 0.412358 -0.687329 -0.140448 3 6 0 -0.472981 1.252532 1.343186 4 1 0 -0.475325 2.332631 1.218941 5 1 0 -1.336621 0.971199 1.941974 6 1 0 0.417799 0.976671 1.901690 7 6 0 -0.417150 1.519670 -1.176325 8 1 0 -0.468877 1.006928 -2.133437 9 1 0 -1.217141 2.257176 -1.110667 10 1 0 0.523959 2.062177 -1.118305 11 6 0 1.856661 -0.277685 -0.392974 12 1 0 2.230570 0.345833 0.418416 13 1 0 2.478007 -1.170386 -0.440943 14 1 0 1.957540 0.264837 -1.329021 15 6 0 0.307929 -1.631904 1.054773 16 1 0 -0.723597 -1.898686 1.275578 17 1 0 0.859012 -2.544690 0.828317 18 1 0 0.753618 -1.196802 1.945763 19 8 0 -1.897988 -0.140795 -0.139695 20 1 0 -2.595757 0.454358 -0.459165 21 1 0 -1.693974 -0.851291 -0.819872 22 8 0 -0.143955 -1.344310 -1.312560 23 1 0 0.149643 -2.260960 -1.346377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553842 0.000000 3 C 1.519013 2.597702 0.000000 4 H 2.155822 3.428713 1.087224 0.000000 5 H 2.160514 3.185298 1.087919 1.765815 0.000000 6 H 2.161550 2.634246 1.086975 1.761376 1.754891 7 C 1.513235 2.575262 2.534249 2.530137 3.296974 8 H 2.171198 2.760270 3.485290 3.604992 4.166921 9 H 2.144893 3.502385 2.753994 2.446030 3.314609 10 H 2.130984 2.920350 2.776393 2.556254 3.743968 11 C 2.534185 1.522363 3.283755 3.853593 4.148342 12 H 2.775819 2.164636 2.997748 3.451098 3.929016 13 H 3.474845 2.142556 4.214496 4.873244 4.981573 14 H 2.808614 2.169542 3.744818 4.084937 4.695727 15 C 2.568685 1.526984 3.002162 4.044499 3.204343 16 H 2.783396 2.182409 3.161891 4.238973 3.009340 17 H 3.493156 2.141914 4.056870 5.071617 4.292145 18 H 2.913877 2.174464 2.804796 3.807291 3.011534 19 O 1.566317 2.374110 2.484138 3.160332 2.425904 20 H 2.142592 3.233231 2.896848 3.292443 2.760075 21 H 2.017056 2.219265 3.255106 3.972307 3.328207 22 O 2.336374 1.454289 3.728919 4.476404 4.168456 23 H 3.190354 1.999900 4.468338 5.298351 4.844490 6 7 8 9 10 6 H 0.000000 7 C 3.235146 0.000000 8 H 4.131509 1.087034 0.000000 9 H 3.658828 1.090051 1.780190 0.000000 10 H 3.210914 1.087826 1.769114 1.752002 0.000000 11 C 2.984831 3.002390 3.176093 4.048316 2.788755 12 H 2.425737 3.306285 3.773065 4.228244 2.867032 13 H 3.787115 4.019842 4.036008 5.084371 3.837523 14 H 3.648973 2.690181 2.661820 3.754423 2.308676 15 C 2.744814 3.928862 4.210884 4.705307 4.291290 16 H 3.156339 4.217926 4.486520 4.817566 4.793277 17 H 3.707665 4.708100 4.811369 5.579246 5.012467 18 H 2.199704 4.300855 4.794871 5.015538 4.479084 19 O 3.283116 2.454512 2.708253 2.675183 3.417102 20 H 3.863673 2.528940 2.762633 2.361184 3.571019 21 H 3.899735 2.716394 2.584433 3.158243 3.673769 22 O 4.004238 2.880205 2.511520 3.763401 3.476779 23 H 4.593920 3.826662 3.417766 4.726226 4.345301 11 12 13 14 15 11 C 0.000000 12 H 1.089466 0.000000 13 H 1.088709 1.760296 0.000000 14 H 1.086596 1.770491 1.766192 0.000000 15 C 2.515641 2.830714 2.675706 3.464291 0.000000 16 H 3.474110 3.807847 3.705014 4.318942 1.088106 17 H 2.761552 3.225572 2.474041 3.708681 1.090024 18 H 2.744298 2.625623 2.944585 3.782859 1.087113 19 O 3.765671 4.194436 4.505568 4.055136 2.918258 20 H 4.512682 4.906665 5.327589 4.639513 3.882768 21 H 3.621916 4.285850 4.201290 3.852081 2.851538 22 O 2.446588 3.389872 2.768511 2.646867 2.427174 23 H 2.785008 3.773608 2.725884 3.106194 2.487225 16 17 18 19 20 16 H 0.000000 17 H 1.766922 0.000000 18 H 1.767471 1.754023 0.000000 19 O 2.544086 3.783756 3.534869 0.000000 20 H 3.471474 4.752612 4.441657 0.971158 0.000000 21 H 2.535662 3.478773 3.709288 1.004524 1.627280 22 O 2.709571 2.651454 3.382908 2.429134 3.158294 23 H 2.787192 2.304995 3.512179 3.184961 3.961984 21 22 23 21 H 0.000000 22 O 1.699520 0.000000 23 H 2.379769 0.963116 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3411534 1.7466177 1.7269789 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.9156080349 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.8793069173 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32802. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.72D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000767 -0.000007 -0.000154 Rot= 1.000000 0.000048 0.000174 0.000194 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6246747. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 1.79D-15 for 1333 487. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-15 for 1424 746. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.135563699 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19525109D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27206 -19.17814 -10.30295 -10.27831 -10.19626 Alpha occ. eigenvalues -- -10.19497 -10.18581 -10.18439 -1.16657 -1.07157 Alpha occ. eigenvalues -- -0.86497 -0.79169 -0.74109 -0.71865 -0.69960 Alpha occ. eigenvalues -- -0.64270 -0.61249 -0.55138 -0.53002 -0.50945 Alpha occ. eigenvalues -- -0.49198 -0.46957 -0.45455 -0.43277 -0.42727 Alpha occ. eigenvalues -- -0.42607 -0.41664 -0.40853 -0.39949 -0.38739 Alpha occ. eigenvalues -- -0.38158 -0.36393 -0.33242 Alpha virt. eigenvalues -- -0.01758 0.01492 0.02610 0.04698 0.06066 Alpha virt. eigenvalues -- 0.06664 0.07496 0.07559 0.08443 0.09680 Alpha virt. eigenvalues -- 0.10248 0.11009 0.11844 0.12161 0.12728 Alpha virt. eigenvalues -- 0.13625 0.14359 0.14991 0.15702 0.17485 Alpha virt. eigenvalues -- 0.17836 0.20298 0.21024 0.22460 0.22827 Alpha virt. eigenvalues -- 0.24316 0.25484 0.26022 0.27005 0.28705 Alpha virt. eigenvalues -- 0.29528 0.30807 0.32574 0.34544 0.36252 Alpha virt. eigenvalues -- 0.36516 0.37567 0.38045 0.38333 0.38886 Alpha virt. eigenvalues -- 0.39641 0.39922 0.40655 0.41444 0.41742 Alpha virt. eigenvalues -- 0.42720 0.43073 0.43647 0.44078 0.44983 Alpha virt. eigenvalues -- 0.45766 0.45905 0.46830 0.48170 0.49377 Alpha virt. eigenvalues -- 0.49991 0.50757 0.53022 0.54422 0.54822 Alpha virt. eigenvalues -- 0.57633 0.57928 0.60535 0.63327 0.65594 Alpha virt. eigenvalues -- 0.65741 0.67417 0.68650 0.70055 0.70398 Alpha virt. eigenvalues -- 0.73166 0.75744 0.78469 0.79054 0.81022 Alpha virt. eigenvalues -- 0.83437 0.84106 0.85428 0.87388 0.88057 Alpha virt. eigenvalues -- 0.89301 0.89542 0.91283 0.92794 0.93086 Alpha virt. eigenvalues -- 0.94481 0.95013 0.96528 0.96719 0.98029 Alpha virt. eigenvalues -- 0.99470 1.01490 1.02428 1.03266 1.04035 Alpha virt. eigenvalues -- 1.04911 1.06805 1.08269 1.09044 1.09333 Alpha virt. eigenvalues -- 1.10306 1.12433 1.14911 1.16424 1.16750 Alpha virt. eigenvalues -- 1.18931 1.20269 1.21193 1.21849 1.22960 Alpha virt. eigenvalues -- 1.25464 1.26509 1.27833 1.27941 1.29517 Alpha virt. eigenvalues -- 1.30396 1.31944 1.32481 1.33530 1.36484 Alpha virt. eigenvalues -- 1.37072 1.38920 1.39964 1.40267 1.41251 Alpha virt. eigenvalues -- 1.43350 1.44160 1.46016 1.47136 1.48391 Alpha virt. eigenvalues -- 1.49629 1.50187 1.51508 1.51726 1.52740 Alpha virt. eigenvalues -- 1.53314 1.55670 1.56385 1.56983 1.58730 Alpha virt. eigenvalues -- 1.59256 1.60790 1.61470 1.64562 1.66605 Alpha virt. eigenvalues -- 1.66884 1.68067 1.71007 1.74636 1.79148 Alpha virt. eigenvalues -- 1.80726 1.83141 1.84564 1.86993 1.89021 Alpha virt. eigenvalues -- 1.90174 1.92913 1.94978 1.97933 2.00365 Alpha virt. eigenvalues -- 2.03615 2.05154 2.05512 2.08203 2.09424 Alpha virt. eigenvalues -- 2.12154 2.17973 2.18532 2.20652 2.24723 Alpha virt. eigenvalues -- 2.26239 2.28486 2.29313 2.41102 2.42412 Alpha virt. eigenvalues -- 2.45336 2.46810 2.47867 2.47939 2.50286 Alpha virt. eigenvalues -- 2.51393 2.53855 2.54397 2.55660 2.60359 Alpha virt. eigenvalues -- 2.61776 2.64219 2.66649 2.67086 2.69656 Alpha virt. eigenvalues -- 2.71101 2.72926 2.73612 2.75733 2.76566 Alpha virt. eigenvalues -- 2.76939 2.78224 2.80154 2.80703 2.82379 Alpha virt. eigenvalues -- 2.83144 2.84617 2.87159 2.87718 2.88510 Alpha virt. eigenvalues -- 2.89577 2.90717 2.90944 2.91932 2.95614 Alpha virt. eigenvalues -- 2.97508 2.98071 3.00233 3.01452 3.02156 Alpha virt. eigenvalues -- 3.03203 3.03713 3.05271 3.07761 3.08335 Alpha virt. eigenvalues -- 3.09843 3.10743 3.11604 3.11865 3.14347 Alpha virt. eigenvalues -- 3.16250 3.19866 3.20298 3.21179 3.22316 Alpha virt. eigenvalues -- 3.24065 3.25572 3.26532 3.28148 3.29750 Alpha virt. eigenvalues -- 3.31282 3.31921 3.32089 3.33565 3.35251 Alpha virt. eigenvalues -- 3.36264 3.38116 3.38861 3.39765 3.40417 Alpha virt. eigenvalues -- 3.41851 3.42115 3.43841 3.44851 3.44991 Alpha virt. eigenvalues -- 3.46497 3.47687 3.49199 3.49819 3.51058 Alpha virt. eigenvalues -- 3.53333 3.54917 3.56230 3.56880 3.58282 Alpha virt. eigenvalues -- 3.59850 3.60512 3.62588 3.64179 3.66119 Alpha virt. eigenvalues -- 3.67148 3.69428 3.70489 3.72067 3.73123 Alpha virt. eigenvalues -- 3.74381 3.76118 3.77294 3.80896 3.82348 Alpha virt. eigenvalues -- 3.83173 3.83963 3.86363 3.88499 3.89214 Alpha virt. eigenvalues -- 3.91415 3.93026 3.93130 3.95152 3.95599 Alpha virt. eigenvalues -- 3.96990 3.97683 3.98592 4.00365 4.01581 Alpha virt. eigenvalues -- 4.02352 4.03214 4.04147 4.05150 4.07346 Alpha virt. eigenvalues -- 4.08365 4.09171 4.09936 4.10389 4.13093 Alpha virt. eigenvalues -- 4.13505 4.14674 4.15349 4.16078 4.17221 Alpha virt. eigenvalues -- 4.20371 4.20541 4.20901 4.21758 4.22577 Alpha virt. eigenvalues -- 4.24175 4.26629 4.28155 4.29381 4.29961 Alpha virt. eigenvalues -- 4.30802 4.33175 4.34018 4.35055 4.36712 Alpha virt. eigenvalues -- 4.37562 4.41185 4.43131 4.44866 4.47055 Alpha virt. eigenvalues -- 4.48799 4.49523 4.52791 4.55620 4.55973 Alpha virt. eigenvalues -- 4.57698 4.60038 4.60710 4.62292 4.62991 Alpha virt. eigenvalues -- 4.65769 4.66802 4.67820 4.68923 4.70310 Alpha virt. eigenvalues -- 4.72574 4.73990 4.75374 4.76309 4.78502 Alpha virt. eigenvalues -- 4.79216 4.81158 4.82866 4.83909 4.86048 Alpha virt. eigenvalues -- 4.95733 4.97466 4.99058 5.01587 5.06337 Alpha virt. eigenvalues -- 5.07449 5.09128 5.10726 5.12228 5.14286 Alpha virt. eigenvalues -- 5.16560 5.17234 5.20309 5.22724 5.23579 Alpha virt. eigenvalues -- 5.25171 5.25777 5.28187 5.29445 5.30523 Alpha virt. eigenvalues -- 5.33699 5.34806 5.35442 5.37125 5.38864 Alpha virt. eigenvalues -- 5.39345 5.41738 5.42955 5.44035 5.44860 Alpha virt. eigenvalues -- 5.47622 5.50004 5.51710 5.53948 5.57415 Alpha virt. eigenvalues -- 5.59488 5.62932 5.64999 5.65315 5.66414 Alpha virt. eigenvalues -- 5.69976 5.70299 5.73188 5.73538 5.76312 Alpha virt. eigenvalues -- 5.79859 5.91060 6.03120 6.04736 6.36635 Alpha virt. eigenvalues -- 6.49551 6.55744 6.62750 6.67609 6.68830 Alpha virt. eigenvalues -- 6.70099 6.81982 6.89425 6.90235 6.94265 Alpha virt. eigenvalues -- 7.08827 7.21447 7.27355 7.36551 7.42859 Alpha virt. eigenvalues -- 7.50283 7.79156 22.60143 22.70767 23.58810 Alpha virt. eigenvalues -- 23.63037 23.72301 23.78788 44.14859 44.33256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158473 0.257575 0.267267 -0.034204 -0.019379 -0.056402 2 C 0.257575 4.924454 -0.030969 0.004464 -0.005064 0.011418 3 C 0.267267 -0.030969 4.880050 0.416330 0.394558 0.426483 4 H -0.034204 0.004464 0.416330 0.544158 -0.016248 -0.021244 5 H -0.019379 -0.005064 0.394558 -0.016248 0.526753 -0.014407 6 H -0.056402 0.011418 0.426483 -0.021244 -0.014407 0.551391 7 C 0.317304 -0.029705 -0.045176 -0.009884 0.005054 0.000562 8 H -0.021399 -0.012541 0.008097 0.000361 -0.000382 -0.000228 9 H -0.029612 0.009639 -0.013556 0.001750 0.000157 0.000241 10 H -0.038437 -0.012002 0.000159 -0.001725 0.000024 0.000002 11 C -0.054422 0.325719 -0.003514 -0.000282 0.000443 -0.001518 12 H 0.008231 -0.047744 -0.000577 -0.000004 0.000063 0.000383 13 H 0.009327 -0.029162 -0.000232 0.000028 0.000001 -0.000094 14 H -0.014864 -0.027547 0.000482 -0.000027 -0.000047 0.000173 15 C -0.039876 0.334381 -0.007361 0.000071 0.001336 -0.009301 16 H -0.010350 -0.023433 -0.001544 -0.000058 0.000084 0.000660 17 H 0.011175 -0.037295 0.000034 0.000015 0.000014 0.000036 18 H -0.011008 -0.028583 -0.002419 0.000183 -0.000415 -0.000531 19 O 0.144788 0.000255 -0.012576 0.001429 -0.000627 0.002557 20 H -0.013298 -0.000824 0.002986 0.000171 -0.000234 -0.000192 21 H -0.031034 -0.027209 0.002306 -0.000426 0.000498 -0.000208 22 O -0.053772 0.195025 0.000421 -0.000143 0.000038 0.000176 23 H 0.003541 -0.021238 -0.000606 0.000022 0.000031 -0.000058 7 8 9 10 11 12 1 C 0.317304 -0.021399 -0.029612 -0.038437 -0.054422 0.008231 2 C -0.029705 -0.012541 0.009639 -0.012002 0.325719 -0.047744 3 C -0.045176 0.008097 -0.013556 0.000159 -0.003514 -0.000577 4 H -0.009884 0.000361 0.001750 -0.001725 -0.000282 -0.000004 5 H 0.005054 -0.000382 0.000157 0.000024 0.000443 0.000063 6 H 0.000562 -0.000228 0.000241 0.000002 -0.001518 0.000383 7 C 4.879463 0.405526 0.414520 0.405718 0.001650 -0.003343 8 H 0.405526 0.517969 -0.018252 -0.014780 -0.001816 0.000439 9 H 0.414520 -0.018252 0.535064 -0.017592 -0.000144 -0.000068 10 H 0.405718 -0.014780 -0.017592 0.558104 0.001353 0.000015 11 C 0.001650 -0.001816 -0.000144 0.001353 4.880292 0.414065 12 H -0.003343 0.000439 -0.000068 0.000015 0.414065 0.561736 13 H 0.000407 -0.000229 0.000023 0.000083 0.402905 -0.017347 14 H 0.000709 0.000891 0.000280 -0.004157 0.414347 -0.015993 15 C 0.003515 0.000299 -0.000372 -0.000096 -0.048441 -0.008294 16 H 0.000077 -0.000010 -0.000027 -0.000031 0.008597 -0.000209 17 H -0.000455 -0.000028 0.000018 -0.000007 -0.012857 0.000760 18 H 0.000421 -0.000105 -0.000009 -0.000053 -0.005362 0.000054 19 O -0.040348 -0.000245 -0.005165 0.004348 0.003194 0.000007 20 H 0.001221 -0.000520 0.003288 0.000135 -0.000374 -0.000010 21 H 0.006782 0.000435 -0.000804 0.000184 0.001309 -0.000361 22 O -0.020116 0.014019 0.000056 0.000723 -0.024225 0.004450 23 H 0.001301 -0.000741 0.000039 -0.000094 -0.000010 -0.000111 13 14 15 16 17 18 1 C 0.009327 -0.014864 -0.039876 -0.010350 0.011175 -0.011008 2 C -0.029162 -0.027547 0.334381 -0.023433 -0.037295 -0.028583 3 C -0.000232 0.000482 -0.007361 -0.001544 0.000034 -0.002419 4 H 0.000028 -0.000027 0.000071 -0.000058 0.000015 0.000183 5 H 0.000001 -0.000047 0.001336 0.000084 0.000014 -0.000415 6 H -0.000094 0.000173 -0.009301 0.000660 0.000036 -0.000531 7 C 0.000407 0.000709 0.003515 0.000077 -0.000455 0.000421 8 H -0.000229 0.000891 0.000299 -0.000010 -0.000028 -0.000105 9 H 0.000023 0.000280 -0.000372 -0.000027 0.000018 -0.000009 10 H 0.000083 -0.004157 -0.000096 -0.000031 -0.000007 -0.000053 11 C 0.402905 0.414347 -0.048441 0.008597 -0.012857 -0.005362 12 H -0.017347 -0.015993 -0.008294 -0.000209 0.000760 0.000054 13 H 0.557196 -0.021792 -0.010085 0.000092 0.003364 0.000062 14 H -0.021792 0.549975 0.007609 -0.000354 -0.000046 -0.000306 15 C -0.010085 0.007609 4.871918 0.404432 0.415388 0.406319 16 H 0.000092 -0.000354 0.404432 0.536315 -0.019355 -0.015542 17 H 0.003364 -0.000046 0.415388 -0.019355 0.552820 -0.019526 18 H 0.000062 -0.000306 0.406319 -0.015542 -0.019526 0.575940 19 O -0.000146 -0.000048 -0.013565 0.007361 0.000185 0.000264 20 H 0.000022 -0.000007 0.000577 -0.000205 0.000024 -0.000042 21 H -0.000131 0.000012 0.007116 -0.000011 -0.000549 0.000178 22 O -0.001403 0.001962 -0.035614 0.001475 -0.003869 0.005913 23 H 0.001954 -0.000642 -0.004919 -0.000387 0.004620 0.000386 19 20 21 22 23 1 C 0.144788 -0.013298 -0.031034 -0.053772 0.003541 2 C 0.000255 -0.000824 -0.027209 0.195025 -0.021238 3 C -0.012576 0.002986 0.002306 0.000421 -0.000606 4 H 0.001429 0.000171 -0.000426 -0.000143 0.000022 5 H -0.000627 -0.000234 0.000498 0.000038 0.000031 6 H 0.002557 -0.000192 -0.000208 0.000176 -0.000058 7 C -0.040348 0.001221 0.006782 -0.020116 0.001301 8 H -0.000245 -0.000520 0.000435 0.014019 -0.000741 9 H -0.005165 0.003288 -0.000804 0.000056 0.000039 10 H 0.004348 0.000135 0.000184 0.000723 -0.000094 11 C 0.003194 -0.000374 0.001309 -0.024225 -0.000010 12 H 0.000007 -0.000010 -0.000361 0.004450 -0.000111 13 H -0.000146 0.000022 -0.000131 -0.001403 0.001954 14 H -0.000048 -0.000007 0.000012 0.001962 -0.000642 15 C -0.013565 0.000577 0.007116 -0.035614 -0.004919 16 H 0.007361 -0.000205 -0.000011 0.001475 -0.000387 17 H 0.000185 0.000024 -0.000549 -0.003869 0.004620 18 H 0.000264 -0.000042 0.000178 0.005913 0.000386 19 O 7.390078 0.336053 0.310023 -0.052943 0.001834 20 H 0.336053 0.418953 -0.013249 0.000852 0.000100 21 H 0.310023 -0.013249 0.392186 0.092111 -0.004690 22 O -0.052943 0.000852 0.092111 7.935843 0.330976 23 H 0.001834 0.000100 -0.004690 0.330976 0.464655 Mulliken charges: 1 1 C 0.250375 2 C 0.270387 3 C -0.280642 4 H 0.115263 5 H 0.127750 6 H 0.110101 7 C -0.295203 8 H 0.123239 9 H 0.120529 10 H 0.118126 11 C -0.300909 12 H 0.103858 13 H 0.105157 14 H 0.109389 15 C -0.275035 16 H 0.112422 17 H 0.105535 18 H 0.094182 19 O -0.076714 20 H 0.264572 21 H 0.265533 22 O -0.391954 23 H 0.224037 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.250375 2 C 0.270387 3 C 0.072471 7 C 0.066692 11 C 0.017495 15 C 0.037104 19 O 0.453391 22 O -0.167917 Electronic spatial extent (au): = 978.3316 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8961 Y= -0.2173 Z= -0.9347 Tot= 4.0125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3315 YY= -37.8602 ZZ= -46.6149 XY= -3.7148 XZ= 3.3275 YZ= 1.4226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2707 YY= 1.7420 ZZ= -7.0127 XY= -3.7148 XZ= 3.3275 YZ= 1.4226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.7025 YYY= -3.5625 ZZZ= 13.2340 XYY= 2.3962 XXY= 7.4285 XXZ= -6.2574 XZZ= 0.7598 YZZ= 4.0808 YYZ= -5.1586 XYZ= 0.4856 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.1892 YYYY= -411.9837 ZZZZ= -348.1763 XXXY= 33.0801 XXXZ= 25.8677 YYYX= 37.4322 YYYZ= 27.1577 ZZZX= 4.4921 ZZZY= 7.6835 XXYY= -134.0951 XXZZ= -117.0097 YYZZ= -125.2550 XXYZ= 2.4976 YYXZ= 0.0975 ZZXY= 15.9858 N-N= 4.588793069173D+02 E-N=-1.810158499459D+03 KE= 3.860631279167D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.186 -0.589 109.909 1.390 2.151 106.404 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32802. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022114 0.000027405 -0.000010124 2 6 -0.000029870 -0.000016812 0.000016233 3 6 -0.000135776 0.000049512 0.000347934 4 1 -0.001008584 -0.000457040 0.000220408 5 1 0.000762866 -0.000747842 0.000129537 6 1 0.000050250 0.000715465 -0.000564435 7 6 0.000152680 0.000077721 0.000054669 8 1 0.000301923 0.000126329 0.000028642 9 1 0.000119677 0.000044465 -0.000031856 10 1 0.000110241 0.000085033 0.000222204 11 6 -0.000039130 -0.000061097 -0.000092727 12 1 0.000005602 0.000023191 -0.000188801 13 1 -0.000053231 -0.000073899 -0.000020859 14 1 -0.000083963 -0.000175074 -0.000154522 15 6 0.000002761 0.000066127 0.000078951 16 1 0.000007402 0.000094554 0.000135908 17 1 -0.000012911 0.000050032 0.000132651 18 1 0.000031663 0.000140631 0.000020405 19 8 -0.000019473 0.000095430 -0.000164150 20 1 0.000069867 0.000089908 -0.000296022 21 1 0.000082229 0.000027960 -0.000095240 22 8 -0.000083860 -0.000084393 0.000067331 23 1 -0.000208246 -0.000097607 0.000163864 ------------------------------------------------------------------- Cartesian Forces: Max 0.001008584 RMS 0.000243429 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt144 Step number 1 out of a maximum of 40 Point Number: 74 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 7.38912 # OF POINTS ALONG THE PATH = 144 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504158 0.561189 -0.009144 2 6 0 0.411364 -0.687760 -0.139989 3 6 0 -0.475616 1.250182 1.343937 4 1 0 -0.504149 2.330346 1.223145 5 1 0 -1.325067 0.946380 1.951959 6 1 0 0.428393 0.993464 1.890528 7 6 0 -0.412979 1.521756 -1.174768 8 1 0 -0.460164 1.010428 -2.132897 9 1 0 -1.213875 2.258485 -1.111557 10 1 0 0.527433 2.064913 -1.111817 11 6 0 1.855490 -0.279490 -0.395612 12 1 0 2.230795 0.346536 0.413171 13 1 0 2.476461 -1.172537 -0.441617 14 1 0 1.955165 0.259976 -1.333549 15 6 0 0.307930 -1.629933 1.057028 16 1 0 -0.723445 -1.896047 1.279427 17 1 0 0.858742 -2.543271 0.832137 18 1 0 0.754515 -1.192569 1.946496 19 8 0 -1.898463 -0.138304 -0.144194 20 1 0 -2.594071 0.457181 -0.467617 21 1 0 -1.691677 -0.850445 -0.822612 22 8 0 -0.146524 -1.346357 -1.310672 23 1 0 0.143899 -2.264123 -1.341785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554084 0.000000 3 C 1.518668 2.596996 0.000000 4 H 2.156026 3.435878 1.087272 0.000000 5 H 2.160599 3.172042 1.087912 1.766476 0.000000 6 H 2.159923 2.636248 1.087151 1.761331 1.755167 7 C 1.513169 2.575319 2.534078 2.532216 3.307474 8 H 2.171193 2.759544 3.485125 3.606541 4.175908 9 H 2.144720 3.502243 2.755205 2.441252 3.334533 10 H 2.131022 2.921495 2.775000 2.566450 3.750946 11 C 2.534569 1.522343 3.286333 3.872921 4.138815 12 H 2.775679 2.164736 3.001260 3.474404 3.920693 13 H 3.475188 2.142572 4.215748 4.891386 4.966953 14 H 2.809457 2.169357 3.749418 4.107474 4.693147 15 C 2.568507 1.526839 2.998553 4.046094 3.178831 16 H 2.783255 2.182313 3.156633 4.232452 2.982220 17 H 3.493268 2.141984 4.053730 5.075677 4.266226 18 H 2.912809 2.173937 2.800594 3.810302 2.983251 19 O 1.565764 2.374283 2.483328 3.147691 2.428823 20 H 2.142137 3.232780 2.898004 3.276461 2.775614 21 H 2.016096 2.217031 3.253516 3.963934 3.325842 22 O 2.336795 1.454472 3.727903 4.479539 4.158168 23 H 3.190345 2.000193 4.466233 5.301696 4.828451 6 7 8 9 10 6 H 0.000000 7 C 3.222272 0.000000 8 H 4.120409 1.087057 0.000000 9 H 3.648265 1.090046 1.780130 0.000000 10 H 3.189340 1.087822 1.769150 1.752035 0.000000 11 C 2.980513 2.999587 3.169274 4.046591 2.787994 12 H 2.418627 3.300338 3.763572 4.224464 2.860044 13 H 3.784844 4.018157 4.031070 5.083238 3.837832 14 H 3.641938 2.688011 2.652536 3.753150 2.312008 15 C 2.755258 3.928583 4.211543 4.705151 4.289984 16 H 3.170086 4.219104 4.490085 4.818450 4.792906 17 H 3.716703 4.708437 4.812454 5.579475 5.012393 18 H 2.210933 4.298010 4.792712 5.013584 4.473929 19 O 3.291694 2.454495 2.709839 2.673770 3.416933 20 H 3.870883 2.527953 2.762752 2.358875 3.569816 21 H 3.905870 2.717797 2.587725 3.158675 3.675242 22 O 4.006616 2.883668 2.515722 3.764807 3.482890 23 H 4.597897 3.830259 3.422489 4.727635 4.352073 11 12 13 14 15 11 C 0.000000 12 H 1.089446 0.000000 13 H 1.088693 1.760283 0.000000 14 H 1.086593 1.770450 1.766178 0.000000 15 C 2.515711 2.831676 2.675383 3.464101 0.000000 16 H 3.474179 3.808820 3.704708 4.318683 1.088123 17 H 2.761445 3.226305 2.473535 3.708171 1.090025 18 H 2.744327 2.626658 2.944246 3.782875 1.087143 19 O 3.765011 4.194818 4.505337 4.052609 2.921654 20 H 4.510705 4.905850 5.326063 4.635113 3.886154 21 H 3.618109 4.283189 4.197890 3.846238 2.852907 22 O 2.446139 3.389567 2.768667 2.645359 2.427539 23 H 2.786316 3.774990 2.728133 3.106739 2.486646 16 17 18 19 20 16 H 0.000000 17 H 1.766998 0.000000 18 H 1.767548 1.754154 0.000000 19 O 2.548926 3.786723 3.538468 0.000000 20 H 3.476936 4.755417 4.445519 0.971120 0.000000 21 H 2.539552 3.479726 3.710642 1.005065 1.627950 22 O 2.709909 2.652318 3.382997 2.426799 3.154992 23 H 2.785412 2.305399 3.511962 3.181913 3.958048 21 22 23 21 H 0.000000 22 O 1.694589 0.000000 23 H 2.374314 0.963124 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3413682 1.7465767 1.7274435 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.9441626379 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.9078528871 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32798. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.72D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000743 -0.000013 -0.000152 Rot= 1.000000 0.000044 0.000180 0.000198 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6290112. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1438. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1425 668. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1438. Iteration 1 A^-1*A deviation from orthogonality is 1.47D-15 for 1420 688. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.135754361 A.U. after 7 cycles NFock= 7 Conv=0.57D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19256476D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32798. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.57D-02 5.57D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 9.34D-03 1.25D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.03D-04 1.13D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.34D-07 8.17D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 8.46D-10 2.38D-06. 47 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 8.53D-13 7.82D-08. 6 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 9.30D-16 3.65D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 383 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27187 -19.17841 -10.30285 -10.27838 -10.19627 Alpha occ. eigenvalues -- -10.19495 -10.18585 -10.18440 -1.16647 -1.07174 Alpha occ. eigenvalues -- -0.86503 -0.79169 -0.74118 -0.71857 -0.69970 Alpha occ. eigenvalues -- -0.64251 -0.61252 -0.55147 -0.53010 -0.50937 Alpha occ. eigenvalues -- -0.49181 -0.46966 -0.45476 -0.43282 -0.42737 Alpha occ. eigenvalues -- -0.42591 -0.41661 -0.40850 -0.39952 -0.38755 Alpha occ. eigenvalues -- -0.38155 -0.36399 -0.33264 Alpha virt. eigenvalues -- -0.01749 0.01521 0.02612 0.04696 0.06061 Alpha virt. eigenvalues -- 0.06687 0.07501 0.07559 0.08451 0.09682 Alpha virt. eigenvalues -- 0.10224 0.11031 0.11833 0.12149 0.12698 Alpha virt. eigenvalues -- 0.13629 0.14374 0.15031 0.15699 0.17485 Alpha virt. eigenvalues -- 0.17883 0.20330 0.20977 0.22381 0.22802 Alpha virt. eigenvalues -- 0.24303 0.25490 0.26021 0.27054 0.28702 Alpha virt. eigenvalues -- 0.29493 0.30821 0.32567 0.34518 0.36270 Alpha virt. eigenvalues -- 0.36543 0.37669 0.38030 0.38322 0.38876 Alpha virt. eigenvalues -- 0.39651 0.39905 0.40688 0.41429 0.41710 Alpha virt. eigenvalues -- 0.42711 0.43063 0.43637 0.44054 0.44982 Alpha virt. eigenvalues -- 0.45754 0.45925 0.46790 0.48199 0.49339 Alpha virt. eigenvalues -- 0.49972 0.50779 0.53032 0.54354 0.54840 Alpha virt. eigenvalues -- 0.57706 0.57958 0.60553 0.63265 0.65431 Alpha virt. eigenvalues -- 0.65723 0.67488 0.68588 0.70198 0.70584 Alpha virt. eigenvalues -- 0.73185 0.75752 0.78471 0.79000 0.80996 Alpha virt. eigenvalues -- 0.83440 0.84097 0.85412 0.87334 0.88029 Alpha virt. eigenvalues -- 0.89287 0.89454 0.91209 0.92838 0.93095 Alpha virt. eigenvalues -- 0.94568 0.94917 0.96398 0.96805 0.97958 Alpha virt. eigenvalues -- 0.99482 1.01518 1.02446 1.03199 1.04152 Alpha virt. eigenvalues -- 1.04937 1.06852 1.08256 1.09057 1.09328 Alpha virt. eigenvalues -- 1.10336 1.12425 1.15023 1.16432 1.16941 Alpha virt. eigenvalues -- 1.18951 1.20337 1.21220 1.21830 1.22955 Alpha virt. eigenvalues -- 1.25499 1.26512 1.27853 1.28031 1.29325 Alpha virt. eigenvalues -- 1.30371 1.31863 1.32481 1.33510 1.36367 Alpha virt. eigenvalues -- 1.37164 1.38924 1.40031 1.40153 1.41374 Alpha virt. eigenvalues -- 1.43364 1.44175 1.46095 1.47016 1.48311 Alpha virt. eigenvalues -- 1.49570 1.50268 1.51661 1.51796 1.52764 Alpha virt. eigenvalues -- 1.53306 1.55701 1.56434 1.56991 1.58828 Alpha virt. eigenvalues -- 1.59286 1.60765 1.61496 1.64643 1.66673 Alpha virt. eigenvalues -- 1.66919 1.67978 1.71027 1.74613 1.79184 Alpha virt. eigenvalues -- 1.80627 1.83146 1.84398 1.87050 1.89091 Alpha virt. eigenvalues -- 1.90180 1.92806 1.95068 1.97931 2.00416 Alpha virt. eigenvalues -- 2.03566 2.05152 2.05476 2.08261 2.09578 Alpha virt. eigenvalues -- 2.12013 2.18039 2.18392 2.20691 2.24828 Alpha virt. eigenvalues -- 2.26163 2.28518 2.29408 2.41121 2.42482 Alpha virt. eigenvalues -- 2.45244 2.46814 2.47860 2.47943 2.50174 Alpha virt. eigenvalues -- 2.51497 2.53819 2.54469 2.55784 2.60422 Alpha virt. eigenvalues -- 2.61894 2.64193 2.66649 2.67150 2.69765 Alpha virt. eigenvalues -- 2.71107 2.72717 2.73609 2.75497 2.76460 Alpha virt. eigenvalues -- 2.76898 2.78032 2.80262 2.80618 2.82370 Alpha virt. eigenvalues -- 2.83058 2.84746 2.87017 2.87749 2.88511 Alpha virt. eigenvalues -- 2.89504 2.90540 2.90865 2.91783 2.95752 Alpha virt. eigenvalues -- 2.97606 2.97932 3.00304 3.01489 3.02113 Alpha virt. eigenvalues -- 3.03199 3.03784 3.05243 3.07798 3.08382 Alpha virt. eigenvalues -- 3.09807 3.10811 3.11566 3.11829 3.14343 Alpha virt. eigenvalues -- 3.16109 3.19812 3.20176 3.21239 3.22442 Alpha virt. eigenvalues -- 3.24012 3.25620 3.26489 3.28194 3.29751 Alpha virt. eigenvalues -- 3.31287 3.31904 3.32186 3.33567 3.35406 Alpha virt. eigenvalues -- 3.36379 3.38146 3.39098 3.39879 3.40520 Alpha virt. eigenvalues -- 3.41890 3.41997 3.43860 3.44812 3.45006 Alpha virt. eigenvalues -- 3.46493 3.47622 3.49255 3.50005 3.51078 Alpha virt. eigenvalues -- 3.53443 3.54922 3.56233 3.56952 3.58293 Alpha virt. eigenvalues -- 3.59854 3.60712 3.62457 3.64008 3.66178 Alpha virt. eigenvalues -- 3.67070 3.69478 3.70496 3.72083 3.73074 Alpha virt. eigenvalues -- 3.74279 3.76202 3.77374 3.80843 3.82351 Alpha virt. eigenvalues -- 3.82967 3.83901 3.86326 3.88526 3.89285 Alpha virt. eigenvalues -- 3.91448 3.92818 3.93100 3.95218 3.95639 Alpha virt. eigenvalues -- 3.97028 3.97734 3.98670 4.00244 4.01639 Alpha virt. eigenvalues -- 4.02324 4.03225 4.04207 4.05158 4.07598 Alpha virt. eigenvalues -- 4.08325 4.09302 4.09918 4.10461 4.13272 Alpha virt. eigenvalues -- 4.13455 4.14752 4.15357 4.16206 4.17285 Alpha virt. eigenvalues -- 4.20407 4.20486 4.20896 4.21802 4.22513 Alpha virt. eigenvalues -- 4.24111 4.26778 4.28244 4.29446 4.30075 Alpha virt. eigenvalues -- 4.31003 4.33186 4.34028 4.35109 4.36795 Alpha virt. eigenvalues -- 4.37632 4.41095 4.43057 4.44726 4.46904 Alpha virt. eigenvalues -- 4.48869 4.49763 4.52848 4.55667 4.55915 Alpha virt. eigenvalues -- 4.57657 4.59946 4.60518 4.62316 4.63011 Alpha virt. eigenvalues -- 4.65692 4.66791 4.67871 4.68997 4.70400 Alpha virt. eigenvalues -- 4.72554 4.74002 4.75440 4.76307 4.78379 Alpha virt. eigenvalues -- 4.79148 4.81260 4.82835 4.83903 4.86076 Alpha virt. eigenvalues -- 4.95769 4.97433 4.98947 5.01525 5.06286 Alpha virt. eigenvalues -- 5.07297 5.09073 5.10618 5.12150 5.14228 Alpha virt. eigenvalues -- 5.16581 5.17270 5.20442 5.22718 5.23572 Alpha virt. eigenvalues -- 5.25170 5.25654 5.28241 5.29533 5.30542 Alpha virt. eigenvalues -- 5.33701 5.34786 5.35424 5.37140 5.38828 Alpha virt. eigenvalues -- 5.39373 5.41582 5.42770 5.43937 5.44939 Alpha virt. eigenvalues -- 5.47621 5.49924 5.51570 5.54011 5.57423 Alpha virt. eigenvalues -- 5.59480 5.62898 5.65011 5.65333 5.66640 Alpha virt. eigenvalues -- 5.69940 5.70374 5.73077 5.73482 5.76203 Alpha virt. eigenvalues -- 5.79949 5.91048 6.03175 6.04670 6.36569 Alpha virt. eigenvalues -- 6.49580 6.55779 6.62693 6.67567 6.68829 Alpha virt. eigenvalues -- 6.70176 6.82048 6.89507 6.90322 6.94220 Alpha virt. eigenvalues -- 7.08946 7.21606 7.27383 7.36541 7.42783 Alpha virt. eigenvalues -- 7.50292 7.79081 22.60122 22.70778 23.59049 Alpha virt. eigenvalues -- 23.62936 23.72312 23.78906 44.14841 44.33267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160807 0.256402 0.267555 -0.033844 -0.019194 -0.056666 2 C 0.256402 4.926177 -0.031296 0.004748 -0.005791 0.011696 3 C 0.267555 -0.031296 4.880602 0.415809 0.394974 0.426271 4 H -0.033844 0.004748 0.415809 0.544319 -0.016450 -0.021075 5 H -0.019194 -0.005791 0.394974 -0.016450 0.526579 -0.014325 6 H -0.056666 0.011696 0.426271 -0.021075 -0.014325 0.551191 7 C 0.316347 -0.029839 -0.045222 -0.009877 0.005277 0.000227 8 H -0.021380 -0.012313 0.008075 0.000357 -0.000379 -0.000228 9 H -0.029272 0.009619 -0.013742 0.001881 0.000139 0.000257 10 H -0.038571 -0.012123 0.000354 -0.001728 0.000010 0.000007 11 C -0.054054 0.325302 -0.003792 -0.000297 0.000462 -0.001396 12 H 0.008637 -0.048129 -0.000644 0.000008 0.000064 0.000437 13 H 0.009282 -0.029086 -0.000218 0.000029 0.000001 -0.000096 14 H -0.015114 -0.027250 0.000507 -0.000028 -0.000046 0.000170 15 C -0.039888 0.333948 -0.006985 0.000045 0.001471 -0.009445 16 H -0.009940 -0.023930 -0.001749 -0.000062 0.000087 0.000691 17 H 0.011165 -0.037175 0.000016 0.000016 0.000015 0.000028 18 H -0.011391 -0.028222 -0.002117 0.000180 -0.000499 -0.000586 19 O 0.145064 0.000398 -0.012573 0.001303 -0.000631 0.002635 20 H -0.013399 -0.000839 0.003040 0.000189 -0.000269 -0.000190 21 H -0.031129 -0.027271 0.002265 -0.000427 0.000501 -0.000212 22 O -0.053628 0.195044 0.000471 -0.000145 0.000041 0.000172 23 H 0.003525 -0.021232 -0.000610 0.000022 0.000031 -0.000057 7 8 9 10 11 12 1 C 0.316347 -0.021380 -0.029272 -0.038571 -0.054054 0.008637 2 C -0.029839 -0.012313 0.009619 -0.012123 0.325302 -0.048129 3 C -0.045222 0.008075 -0.013742 0.000354 -0.003792 -0.000644 4 H -0.009877 0.000357 0.001881 -0.001728 -0.000297 0.000008 5 H 0.005277 -0.000379 0.000139 0.000010 0.000462 0.000064 6 H 0.000227 -0.000228 0.000257 0.000007 -0.001396 0.000437 7 C 4.879862 0.405446 0.414204 0.405960 0.001725 -0.003497 8 H 0.405446 0.518078 -0.018305 -0.014772 -0.001941 0.000455 9 H 0.414204 -0.018305 0.535572 -0.017533 -0.000141 -0.000069 10 H 0.405960 -0.014772 -0.017533 0.557643 0.001426 0.000011 11 C 0.001725 -0.001941 -0.000141 0.001426 4.880312 0.414207 12 H -0.003497 0.000455 -0.000069 0.000011 0.414207 0.561697 13 H 0.000409 -0.000229 0.000023 0.000083 0.402900 -0.017335 14 H 0.000808 0.000882 0.000282 -0.004178 0.414253 -0.016016 15 C 0.003626 0.000293 -0.000373 -0.000108 -0.048391 -0.008221 16 H 0.000072 -0.000010 -0.000027 -0.000031 0.008610 -0.000212 17 H -0.000459 -0.000027 0.000018 -0.000007 -0.012868 0.000761 18 H 0.000432 -0.000105 -0.000009 -0.000054 -0.005395 0.000057 19 O -0.040329 -0.000241 -0.005190 0.004343 0.003187 0.000007 20 H 0.001263 -0.000523 0.003304 0.000135 -0.000375 -0.000010 21 H 0.006879 0.000422 -0.000807 0.000178 0.001324 -0.000362 22 O -0.019979 0.013949 0.000045 0.000723 -0.024156 0.004447 23 H 0.001284 -0.000735 0.000039 -0.000092 -0.000002 -0.000113 13 14 15 16 17 18 1 C 0.009282 -0.015114 -0.039888 -0.009940 0.011165 -0.011391 2 C -0.029086 -0.027250 0.333948 -0.023930 -0.037175 -0.028222 3 C -0.000218 0.000507 -0.006985 -0.001749 0.000016 -0.002117 4 H 0.000029 -0.000028 0.000045 -0.000062 0.000016 0.000180 5 H 0.000001 -0.000046 0.001471 0.000087 0.000015 -0.000499 6 H -0.000096 0.000170 -0.009445 0.000691 0.000028 -0.000586 7 C 0.000409 0.000808 0.003626 0.000072 -0.000459 0.000432 8 H -0.000229 0.000882 0.000293 -0.000010 -0.000027 -0.000105 9 H 0.000023 0.000282 -0.000373 -0.000027 0.000018 -0.000009 10 H 0.000083 -0.004178 -0.000108 -0.000031 -0.000007 -0.000054 11 C 0.402900 0.414253 -0.048391 0.008610 -0.012868 -0.005395 12 H -0.017335 -0.016016 -0.008221 -0.000212 0.000761 0.000057 13 H 0.557154 -0.021781 -0.010100 0.000094 0.003360 0.000068 14 H -0.021781 0.549997 0.007589 -0.000353 -0.000046 -0.000303 15 C -0.010100 0.007589 4.872605 0.404728 0.415351 0.406082 16 H 0.000094 -0.000353 0.404728 0.535968 -0.019329 -0.015552 17 H 0.003360 -0.000046 0.415351 -0.019329 0.552499 -0.019471 18 H 0.000068 -0.000303 0.406082 -0.015552 -0.019471 0.575791 19 O -0.000146 -0.000045 -0.013552 0.007297 0.000178 0.000265 20 H 0.000022 -0.000007 0.000568 -0.000206 0.000024 -0.000042 21 H -0.000134 0.000014 0.007159 0.000003 -0.000549 0.000172 22 O -0.001397 0.001941 -0.035793 0.001509 -0.003867 0.005905 23 H 0.001939 -0.000638 -0.004855 -0.000389 0.004619 0.000386 19 20 21 22 23 1 C 0.145064 -0.013399 -0.031129 -0.053628 0.003525 2 C 0.000398 -0.000839 -0.027271 0.195044 -0.021232 3 C -0.012573 0.003040 0.002265 0.000471 -0.000610 4 H 0.001303 0.000189 -0.000427 -0.000145 0.000022 5 H -0.000631 -0.000269 0.000501 0.000041 0.000031 6 H 0.002635 -0.000190 -0.000212 0.000172 -0.000057 7 C -0.040329 0.001263 0.006879 -0.019979 0.001284 8 H -0.000241 -0.000523 0.000422 0.013949 -0.000735 9 H -0.005190 0.003304 -0.000807 0.000045 0.000039 10 H 0.004343 0.000135 0.000178 0.000723 -0.000092 11 C 0.003187 -0.000375 0.001324 -0.024156 -0.000002 12 H 0.000007 -0.000010 -0.000362 0.004447 -0.000113 13 H -0.000146 0.000022 -0.000134 -0.001397 0.001939 14 H -0.000045 -0.000007 0.000014 0.001941 -0.000638 15 C -0.013552 0.000568 0.007159 -0.035793 -0.004855 16 H 0.007297 -0.000206 0.000003 0.001509 -0.000389 17 H 0.000178 0.000024 -0.000549 -0.003867 0.004619 18 H 0.000265 -0.000042 0.000172 0.005905 0.000386 19 O 7.390729 0.336138 0.309835 -0.053422 0.001854 20 H 0.336138 0.418925 -0.013247 0.000889 0.000100 21 H 0.309835 -0.013247 0.391627 0.092867 -0.004740 22 O -0.053422 0.000889 0.092867 7.934422 0.331086 23 H 0.001854 0.000100 -0.004740 0.331086 0.464382 Mulliken charges: 1 1 C 0.248683 2 C 0.271162 3 C -0.280993 4 H 0.115028 5 H 0.127932 6 H 0.110493 7 C -0.294617 8 H 0.123230 9 H 0.120086 10 H 0.118325 11 C -0.300901 12 H 0.103820 13 H 0.105159 14 H 0.109362 15 C -0.275755 16 H 0.112731 17 H 0.105746 18 H 0.094407 19 O -0.077106 20 H 0.264507 21 H 0.265630 22 O -0.391123 23 H 0.224194 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.248683 2 C 0.271162 3 C 0.072460 7 C 0.067024 11 C 0.017440 15 C 0.037129 19 O 0.453031 22 O -0.166929 APT charges: 1 1 C 0.253429 2 C 0.174793 3 C -1.071179 4 H 0.455813 5 H 0.405995 6 H 0.265869 7 C -1.103783 8 H 0.347204 9 H 0.473813 10 H 0.319203 11 C -1.047420 12 H 0.279537 13 H 0.463197 14 H 0.326114 15 C -1.068229 16 H 0.326666 17 H 0.457074 18 H 0.304116 19 O -0.602536 20 H 0.739313 21 H 0.403957 22 O -0.766749 23 H 0.663804 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.253429 2 C 0.174793 3 C 0.056498 7 C 0.036437 11 C 0.021427 15 C 0.019628 19 O 0.540734 22 O -0.102945 Electronic spatial extent (au): = 978.2418 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8849 Y= -0.2213 Z= -0.9455 Tot= 4.0044 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.3860 YY= -37.8374 ZZ= -46.5967 XY= -3.7063 XZ= 3.3691 YZ= 1.3983 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.2207 YY= 1.7693 ZZ= -6.9900 XY= -3.7063 XZ= 3.3691 YZ= 1.3983 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.4442 YYY= -3.6534 ZZZ= 13.2241 XYY= 2.3395 XXY= 7.4712 XXZ= -6.3419 XZZ= 0.7178 YZZ= 4.0957 YYZ= -5.1548 XYZ= 0.5229 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.5153 YYYY= -411.6471 ZZZZ= -348.2877 XXXY= 33.0657 XXXZ= 26.3005 YYYX= 37.3292 YYYZ= 27.2337 ZZZX= 4.5399 ZZZY= 7.6461 XXYY= -134.0123 XXZZ= -116.8886 YYZZ= -125.3459 XXYZ= 2.3857 YYXZ= 0.2282 ZZXY= 16.0797 N-N= 4.589078528871D+02 E-N=-1.810214045969D+03 KE= 3.860634079513D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.187 -0.597 109.911 1.410 2.146 106.397 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32798. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020545 0.000025759 -0.000012115 2 6 -0.000031743 -0.000018390 0.000015767 3 6 -0.000126202 0.000047267 0.000359288 4 1 -0.001062750 -0.000491277 0.000230474 5 1 0.000825292 -0.000779136 0.000135026 6 1 0.000048050 0.000776113 -0.000607920 7 6 0.000157848 0.000079456 0.000053166 8 1 0.000315733 0.000126535 0.000028795 9 1 0.000121632 0.000042257 -0.000039323 10 1 0.000112638 0.000088780 0.000228321 11 6 -0.000040628 -0.000066371 -0.000087395 12 1 0.000006522 0.000013705 -0.000177306 13 1 -0.000055782 -0.000080415 -0.000020064 14 1 -0.000080547 -0.000172896 -0.000147354 15 6 -0.000003974 0.000066180 0.000079326 16 1 -0.000000745 0.000093314 0.000130515 17 1 -0.000015578 0.000051401 0.000138402 18 1 0.000017055 0.000143636 0.000022416 19 8 -0.000020359 0.000100360 -0.000162413 20 1 0.000066974 0.000100193 -0.000294043 21 1 0.000073177 0.000032205 -0.000097912 22 8 -0.000085231 -0.000080223 0.000066025 23 1 -0.000200834 -0.000098453 0.000158323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062750 RMS 0.000256406 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt145 Step number 1 out of a maximum of 40 Point Number: 75 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 7.48891 # OF POINTS ALONG THE PATH = 145 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504516 0.561563 -0.009476 2 6 0 0.410388 -0.688188 -0.139555 3 6 0 -0.478016 1.247929 1.344526 4 1 0 -0.533178 2.327200 1.227450 5 1 0 -1.312002 0.921859 1.961681 6 1 0 0.438626 1.011375 1.878720 7 6 0 -0.408954 1.523717 -1.173348 8 1 0 -0.451727 1.013652 -2.132370 9 1 0 -1.210748 2.259663 -1.112610 10 1 0 0.530738 2.067520 -1.105695 11 6 0 1.854410 -0.281303 -0.397860 12 1 0 2.231008 0.346836 0.408660 13 1 0 2.474946 -1.174723 -0.442166 14 1 0 1.953098 0.255499 -1.337426 15 6 0 0.307685 -1.628109 1.059119 16 1 0 -0.723580 -1.893630 1.282802 17 1 0 0.858329 -2.541939 0.835823 18 1 0 0.754887 -1.188581 1.947238 19 8 0 -1.898930 -0.135785 -0.148376 20 1 0 -2.592499 0.460082 -0.475345 21 1 0 -1.689819 -0.849487 -0.825149 22 8 0 -0.148886 -1.348210 -1.308960 23 1 0 0.138741 -2.266941 -1.337683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554299 0.000000 3 C 1.518263 2.596211 0.000000 4 H 2.155988 3.442613 1.087003 0.000000 5 H 2.160395 3.158175 1.087535 1.766534 0.000000 6 H 2.158039 2.638702 1.086993 1.760667 1.754877 7 C 1.513099 2.575378 2.533874 2.534728 3.317549 8 H 2.171140 2.758770 3.484880 3.608384 4.184466 9 H 2.144578 3.502106 2.756451 2.437118 3.354286 10 H 2.131045 2.922642 2.773607 2.577386 3.757262 11 C 2.534915 1.522326 3.288567 3.891850 4.128098 12 H 2.775614 2.164827 3.004435 3.497568 3.910939 13 H 3.475499 2.142589 4.216811 4.909164 4.951273 14 H 2.810158 2.169192 3.753412 4.129419 4.689245 15 C 2.568313 1.526702 2.995060 4.047204 3.152831 16 H 2.783153 2.182217 3.151747 4.225485 2.955350 17 H 3.493365 2.142057 4.050642 5.079190 4.239786 18 H 2.911672 2.173426 2.796408 3.812863 2.954013 19 O 1.565241 2.374484 2.482422 3.134401 2.432167 20 H 2.141730 3.232431 2.898908 3.259823 2.791416 21 H 2.015274 2.215158 3.251940 3.955037 3.323677 22 O 2.337170 1.454621 3.726829 4.482153 4.147667 23 H 3.190352 2.000440 4.464185 5.304481 4.812369 6 7 8 9 10 6 H 0.000000 7 C 3.208738 0.000000 8 H 4.108719 1.087070 0.000000 9 H 3.636854 1.090036 1.780047 0.000000 10 H 3.167121 1.087805 1.769162 1.752067 0.000000 11 C 2.976286 2.997048 3.162862 4.045067 2.787491 12 H 2.411498 3.295027 3.754803 4.221239 2.853935 13 H 3.783138 4.016601 4.026312 5.082208 3.838275 14 H 3.634360 2.685999 2.643845 3.751951 2.315216 15 C 2.766906 3.928294 4.212032 4.704978 4.288805 16 H 3.185105 4.220180 4.493283 4.819250 4.792592 17 H 3.726906 4.708751 4.813382 5.579682 5.012376 18 H 2.223629 4.295247 4.790507 5.011665 4.469098 19 O 3.299888 2.454494 2.711427 2.672361 3.416767 20 H 3.877275 2.527132 2.763165 2.356658 3.568726 21 H 3.912032 2.719183 2.590943 3.158949 3.676752 22 O 4.009254 2.886865 2.519545 3.766012 3.488612 23 H 4.602449 3.833545 3.426729 4.728839 4.358329 11 12 13 14 15 11 C 0.000000 12 H 1.089431 0.000000 13 H 1.088682 1.760271 0.000000 14 H 1.086591 1.770423 1.766169 0.000000 15 C 2.515757 2.832433 2.675151 3.463927 0.000000 16 H 3.474227 3.809646 3.704444 4.318444 1.088138 17 H 2.761273 3.226723 2.473052 3.707721 1.090024 18 H 2.744375 2.627482 2.944154 3.782869 1.087166 19 O 3.764435 4.195188 4.505162 4.050316 2.924761 20 H 4.508952 4.905151 5.324724 4.631144 3.889240 21 H 3.614826 4.280930 4.194964 3.841128 2.854250 22 O 2.445728 3.389292 2.768740 2.644055 2.427880 23 H 2.787390 3.776126 2.729971 3.107184 2.486223 16 17 18 19 20 16 H 0.000000 17 H 1.767068 0.000000 18 H 1.767607 1.754286 0.000000 19 O 2.553377 3.789551 3.541571 0.000000 20 H 3.481939 4.758099 4.448819 0.971084 0.000000 21 H 2.543091 3.480845 3.711833 1.005544 1.628547 22 O 2.710164 2.653219 3.383063 2.424785 3.152154 23 H 2.783864 2.305983 3.511866 3.179367 3.954738 21 22 23 21 H 0.000000 22 O 1.690347 0.000000 23 H 2.369705 0.963131 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3416346 1.7465748 1.7279243 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 458.9777680139 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.9414490275 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32797. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.72D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000699 0.000002 -0.000138 Rot= 1.000000 0.000038 0.000187 0.000204 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6246747. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 1408 770. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 2.37D-15 for 1323 466. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.135956231 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18760937D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27171 -19.17864 -10.30276 -10.27843 -10.19628 Alpha occ. eigenvalues -- -10.19484 -10.18587 -10.18440 -1.16639 -1.07188 Alpha occ. eigenvalues -- -0.86509 -0.79169 -0.74130 -0.71851 -0.69979 Alpha occ. eigenvalues -- -0.64236 -0.61257 -0.55157 -0.53017 -0.50932 Alpha occ. eigenvalues -- -0.49165 -0.46974 -0.45494 -0.43292 -0.42750 Alpha occ. eigenvalues -- -0.42577 -0.41660 -0.40847 -0.39957 -0.38770 Alpha occ. eigenvalues -- -0.38153 -0.36405 -0.33283 Alpha virt. eigenvalues -- -0.01741 0.01551 0.02615 0.04695 0.06057 Alpha virt. eigenvalues -- 0.06711 0.07497 0.07571 0.08464 0.09685 Alpha virt. eigenvalues -- 0.10200 0.11056 0.11825 0.12139 0.12671 Alpha virt. eigenvalues -- 0.13633 0.14389 0.15070 0.15696 0.17485 Alpha virt. eigenvalues -- 0.17932 0.20350 0.20940 0.22270 0.22808 Alpha virt. eigenvalues -- 0.24291 0.25490 0.26020 0.27111 0.28700 Alpha virt. eigenvalues -- 0.29449 0.30842 0.32560 0.34493 0.36291 Alpha virt. eigenvalues -- 0.36563 0.37773 0.38020 0.38311 0.38865 Alpha virt. eigenvalues -- 0.39661 0.39905 0.40724 0.41412 0.41679 Alpha virt. eigenvalues -- 0.42704 0.43058 0.43626 0.44034 0.44986 Alpha virt. eigenvalues -- 0.45747 0.45949 0.46755 0.48229 0.49300 Alpha virt. eigenvalues -- 0.49962 0.50811 0.53046 0.54290 0.54863 Alpha virt. eigenvalues -- 0.57758 0.57999 0.60557 0.63209 0.65271 Alpha virt. eigenvalues -- 0.65716 0.67525 0.68526 0.70159 0.71000 Alpha virt. eigenvalues -- 0.73200 0.75760 0.78481 0.78938 0.80982 Alpha virt. eigenvalues -- 0.83429 0.84078 0.85365 0.87288 0.87993 Alpha virt. eigenvalues -- 0.89216 0.89436 0.91139 0.92849 0.93136 Alpha virt. eigenvalues -- 0.94649 0.94859 0.96254 0.96919 0.97896 Alpha virt. eigenvalues -- 0.99499 1.01561 1.02459 1.03127 1.04238 Alpha virt. eigenvalues -- 1.05019 1.06901 1.08245 1.08957 1.09439 Alpha virt. eigenvalues -- 1.10381 1.12430 1.15141 1.16417 1.17156 Alpha virt. eigenvalues -- 1.18951 1.20417 1.21224 1.21832 1.22961 Alpha virt. eigenvalues -- 1.25542 1.26492 1.27828 1.28141 1.29127 Alpha virt. eigenvalues -- 1.30372 1.31775 1.32474 1.33524 1.36185 Alpha virt. eigenvalues -- 1.37305 1.38924 1.40066 1.40105 1.41527 Alpha virt. eigenvalues -- 1.43368 1.44198 1.46156 1.46922 1.48239 Alpha virt. eigenvalues -- 1.49532 1.50353 1.51678 1.52004 1.52813 Alpha virt. eigenvalues -- 1.53298 1.55712 1.56512 1.57015 1.58844 Alpha virt. eigenvalues -- 1.59336 1.60718 1.61577 1.64693 1.66754 Alpha virt. eigenvalues -- 1.66926 1.67925 1.71041 1.74601 1.79213 Alpha virt. eigenvalues -- 1.80556 1.83164 1.84234 1.87119 1.89133 Alpha virt. eigenvalues -- 1.90208 1.92695 1.95176 1.97939 2.00462 Alpha virt. eigenvalues -- 2.03516 2.05152 2.05437 2.08306 2.09747 Alpha virt. eigenvalues -- 2.11869 2.18104 2.18257 2.20746 2.24944 Alpha virt. eigenvalues -- 2.26069 2.28562 2.29506 2.41138 2.42555 Alpha virt. eigenvalues -- 2.45141 2.46827 2.47843 2.47959 2.50075 Alpha virt. eigenvalues -- 2.51587 2.53784 2.54521 2.55964 2.60430 Alpha virt. eigenvalues -- 2.62042 2.64142 2.66627 2.67215 2.69890 Alpha virt. eigenvalues -- 2.71120 2.72503 2.73576 2.75272 2.76333 Alpha virt. eigenvalues -- 2.76859 2.77883 2.80364 2.80553 2.82306 Alpha virt. eigenvalues -- 2.83026 2.84878 2.86865 2.87771 2.88491 Alpha virt. eigenvalues -- 2.89456 2.90358 2.90809 2.91664 2.95891 Alpha virt. eigenvalues -- 2.97594 2.97879 3.00359 3.01480 3.02134 Alpha virt. eigenvalues -- 3.03211 3.03855 3.05225 3.07849 3.08428 Alpha virt. eigenvalues -- 3.09738 3.10871 3.11552 3.11799 3.14319 Alpha virt. eigenvalues -- 3.16008 3.19742 3.20050 3.21311 3.22555 Alpha virt. eigenvalues -- 3.23968 3.25660 3.26443 3.28213 3.29762 Alpha virt. eigenvalues -- 3.31277 3.31811 3.32384 3.33581 3.35561 Alpha virt. eigenvalues -- 3.36501 3.38185 3.39313 3.40003 3.40579 Alpha virt. eigenvalues -- 3.41876 3.41997 3.43879 3.44773 3.45022 Alpha virt. eigenvalues -- 3.46486 3.47564 3.49334 3.50215 3.51116 Alpha virt. eigenvalues -- 3.53559 3.54927 3.56216 3.56998 3.58328 Alpha virt. eigenvalues -- 3.59862 3.60933 3.62330 3.63838 3.66241 Alpha virt. eigenvalues -- 3.67001 3.69522 3.70500 3.72095 3.73034 Alpha virt. eigenvalues -- 3.74172 3.76281 3.77458 3.80795 3.82341 Alpha virt. eigenvalues -- 3.82740 3.83829 3.86303 3.88550 3.89388 Alpha virt. eigenvalues -- 3.91452 3.92623 3.93099 3.95260 3.95687 Alpha virt. eigenvalues -- 3.97064 3.97792 3.98787 4.00134 4.01650 Alpha virt. eigenvalues -- 4.02330 4.03290 4.04278 4.05165 4.07839 Alpha virt. eigenvalues -- 4.08298 4.09484 4.09908 4.10537 4.13325 Alpha virt. eigenvalues -- 4.13528 4.14913 4.15383 4.16342 4.17356 Alpha virt. eigenvalues -- 4.20370 4.20493 4.20940 4.21853 4.22459 Alpha virt. eigenvalues -- 4.24055 4.26922 4.28301 4.29509 4.30224 Alpha virt. eigenvalues -- 4.31202 4.33202 4.34048 4.35159 4.36894 Alpha virt. eigenvalues -- 4.37704 4.41000 4.42981 4.44619 4.46749 Alpha virt. eigenvalues -- 4.48949 4.50014 4.52944 4.55662 4.55879 Alpha virt. eigenvalues -- 4.57607 4.59859 4.60352 4.62341 4.63055 Alpha virt. eigenvalues -- 4.65599 4.66779 4.67933 4.69077 4.70496 Alpha virt. eigenvalues -- 4.72532 4.74027 4.75524 4.76313 4.78267 Alpha virt. eigenvalues -- 4.79096 4.81374 4.82807 4.83902 4.86109 Alpha virt. eigenvalues -- 4.95799 4.97417 4.98826 5.01465 5.06228 Alpha virt. eigenvalues -- 5.07169 5.09035 5.10513 5.12066 5.14213 Alpha virt. eigenvalues -- 5.16594 5.17314 5.20606 5.22722 5.23606 Alpha virt. eigenvalues -- 5.25156 5.25573 5.28300 5.29650 5.30613 Alpha virt. eigenvalues -- 5.33727 5.34779 5.35432 5.37160 5.38838 Alpha virt. eigenvalues -- 5.39428 5.41435 5.42604 5.43873 5.44991 Alpha virt. eigenvalues -- 5.47658 5.49838 5.51445 5.54075 5.57449 Alpha virt. eigenvalues -- 5.59485 5.62878 5.65029 5.65360 5.66893 Alpha virt. eigenvalues -- 5.69882 5.70498 5.72966 5.73446 5.76100 Alpha virt. eigenvalues -- 5.80034 5.91037 6.03223 6.04615 6.36514 Alpha virt. eigenvalues -- 6.49603 6.55813 6.62647 6.67532 6.68834 Alpha virt. eigenvalues -- 6.70245 6.82101 6.89561 6.90411 6.94170 Alpha virt. eigenvalues -- 7.09051 7.21753 7.27399 7.36533 7.42720 Alpha virt. eigenvalues -- 7.50297 7.79010 22.60107 22.70797 23.59465 Alpha virt. eigenvalues -- 23.62851 23.72322 23.79044 44.14834 44.33278 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162781 0.255305 0.267984 -0.033453 -0.018960 -0.056882 2 C 0.255305 4.927928 -0.031672 0.005022 -0.006548 0.011929 3 C 0.267984 -0.031672 4.880935 0.415312 0.395437 0.426098 4 H -0.033453 0.005022 0.415312 0.544347 -0.016637 -0.020898 5 H -0.018960 -0.006548 0.395437 -0.016637 0.526354 -0.014236 6 H -0.056882 0.011929 0.426098 -0.020898 -0.014236 0.550835 7 C 0.315532 -0.030016 -0.045314 -0.009851 0.005481 -0.000114 8 H -0.021367 -0.012089 0.008054 0.000351 -0.000375 -0.000227 9 H -0.028969 0.009603 -0.013917 0.002010 0.000122 0.000274 10 H -0.038663 -0.012237 0.000531 -0.001722 -0.000003 0.000012 11 C -0.053680 0.324884 -0.004055 -0.000311 0.000483 -0.001265 12 H 0.008998 -0.048471 -0.000709 0.000019 0.000065 0.000490 13 H 0.009239 -0.029014 -0.000205 0.000029 -0.000000 -0.000097 14 H -0.015340 -0.026985 0.000530 -0.000029 -0.000046 0.000167 15 C -0.039898 0.333502 -0.006582 0.000020 0.001616 -0.009557 16 H -0.009545 -0.024413 -0.001963 -0.000066 0.000093 0.000721 17 H 0.011151 -0.037039 -0.000001 0.000016 0.000017 0.000019 18 H -0.011765 -0.027882 -0.001803 0.000178 -0.000593 -0.000635 19 O 0.145252 0.000572 -0.012508 0.001171 -0.000642 0.002709 20 H -0.013466 -0.000856 0.003075 0.000208 -0.000302 -0.000187 21 H -0.031215 -0.027306 0.002220 -0.000427 0.000503 -0.000217 22 O -0.053459 0.194990 0.000521 -0.000148 0.000043 0.000168 23 H 0.003511 -0.021217 -0.000614 0.000022 0.000031 -0.000056 7 8 9 10 11 12 1 C 0.315532 -0.021367 -0.028969 -0.038663 -0.053680 0.008998 2 C -0.030016 -0.012089 0.009603 -0.012237 0.324884 -0.048471 3 C -0.045314 0.008054 -0.013917 0.000531 -0.004055 -0.000709 4 H -0.009851 0.000351 0.002010 -0.001722 -0.000311 0.000019 5 H 0.005481 -0.000375 0.000122 -0.000003 0.000483 0.000065 6 H -0.000114 -0.000227 0.000274 0.000012 -0.001265 0.000490 7 C 4.880117 0.405368 0.413927 0.406156 0.001785 -0.003635 8 H 0.405368 0.518169 -0.018355 -0.014765 -0.002058 0.000470 9 H 0.413927 -0.018355 0.536062 -0.017472 -0.000139 -0.000070 10 H 0.406156 -0.014765 -0.017472 0.557230 0.001499 0.000005 11 C 0.001785 -0.002058 -0.000139 0.001499 4.880332 0.414336 12 H -0.003635 0.000470 -0.000070 0.000005 0.414336 0.561677 13 H 0.000411 -0.000229 0.000023 0.000084 0.402892 -0.017329 14 H 0.000896 0.000875 0.000283 -0.004195 0.414171 -0.016035 15 C 0.003726 0.000286 -0.000374 -0.000118 -0.048347 -0.008151 16 H 0.000064 -0.000010 -0.000027 -0.000030 0.008624 -0.000216 17 H -0.000461 -0.000027 0.000018 -0.000006 -0.012884 0.000762 18 H 0.000442 -0.000104 -0.000009 -0.000055 -0.005427 0.000059 19 O -0.040298 -0.000239 -0.005210 0.004336 0.003181 0.000007 20 H 0.001302 -0.000527 0.003320 0.000136 -0.000376 -0.000010 21 H 0.006966 0.000412 -0.000810 0.000171 0.001337 -0.000363 22 O -0.019855 0.013889 0.000035 0.000723 -0.024083 0.004445 23 H 0.001268 -0.000729 0.000040 -0.000091 0.000001 -0.000114 13 14 15 16 17 18 1 C 0.009239 -0.015340 -0.039898 -0.009545 0.011151 -0.011765 2 C -0.029014 -0.026985 0.333502 -0.024413 -0.037039 -0.027882 3 C -0.000205 0.000530 -0.006582 -0.001963 -0.000001 -0.001803 4 H 0.000029 -0.000029 0.000020 -0.000066 0.000016 0.000178 5 H -0.000000 -0.000046 0.001616 0.000093 0.000017 -0.000593 6 H -0.000097 0.000167 -0.009557 0.000721 0.000019 -0.000635 7 C 0.000411 0.000896 0.003726 0.000064 -0.000461 0.000442 8 H -0.000229 0.000875 0.000286 -0.000010 -0.000027 -0.000104 9 H 0.000023 0.000283 -0.000374 -0.000027 0.000018 -0.000009 10 H 0.000084 -0.004195 -0.000118 -0.000030 -0.000006 -0.000055 11 C 0.402892 0.414171 -0.048347 0.008624 -0.012884 -0.005427 12 H -0.017329 -0.016035 -0.008151 -0.000216 0.000762 0.000059 13 H 0.557124 -0.021770 -0.010114 0.000095 0.003357 0.000076 14 H -0.021770 0.550016 0.007571 -0.000353 -0.000047 -0.000300 15 C -0.010114 0.007571 4.873355 0.405031 0.415300 0.405847 16 H 0.000095 -0.000353 0.405031 0.535638 -0.019300 -0.015572 17 H 0.003357 -0.000047 0.415300 -0.019300 0.552177 -0.019404 18 H 0.000076 -0.000300 0.405847 -0.015572 -0.019404 0.575606 19 O -0.000146 -0.000043 -0.013566 0.007243 0.000172 0.000268 20 H 0.000022 -0.000007 0.000562 -0.000207 0.000025 -0.000041 21 H -0.000136 0.000017 0.007198 0.000016 -0.000547 0.000166 22 O -0.001393 0.001921 -0.035950 0.001539 -0.003862 0.005898 23 H 0.001926 -0.000635 -0.004796 -0.000391 0.004617 0.000386 19 20 21 22 23 1 C 0.145252 -0.013466 -0.031215 -0.053459 0.003511 2 C 0.000572 -0.000856 -0.027306 0.194990 -0.021217 3 C -0.012508 0.003075 0.002220 0.000521 -0.000614 4 H 0.001171 0.000208 -0.000427 -0.000148 0.000022 5 H -0.000642 -0.000302 0.000503 0.000043 0.000031 6 H 0.002709 -0.000187 -0.000217 0.000168 -0.000056 7 C -0.040298 0.001302 0.006966 -0.019855 0.001268 8 H -0.000239 -0.000527 0.000412 0.013889 -0.000729 9 H -0.005210 0.003320 -0.000810 0.000035 0.000040 10 H 0.004336 0.000136 0.000171 0.000723 -0.000091 11 C 0.003181 -0.000376 0.001337 -0.024083 0.000001 12 H 0.000007 -0.000010 -0.000363 0.004445 -0.000114 13 H -0.000146 0.000022 -0.000136 -0.001393 0.001926 14 H -0.000043 -0.000007 0.000017 0.001921 -0.000635 15 C -0.013566 0.000562 0.007198 -0.035950 -0.004796 16 H 0.007243 -0.000207 0.000016 0.001539 -0.000391 17 H 0.000172 0.000025 -0.000547 -0.003862 0.004617 18 H 0.000268 -0.000041 0.000166 0.005898 0.000386 19 O 7.391234 0.336220 0.309680 -0.053835 0.001872 20 H 0.336220 0.418904 -0.013254 0.000923 0.000100 21 H 0.309680 -0.013254 0.391122 0.093523 -0.004784 22 O -0.053835 0.000923 0.093523 7.933189 0.331172 23 H 0.001872 0.000100 -0.004784 0.331172 0.464148 Mulliken charges: 1 1 C 0.246909 2 C 0.272011 3 C -0.281353 4 H 0.114838 5 H 0.128095 6 H 0.110952 7 C -0.293896 8 H 0.123228 9 H 0.119634 10 H 0.118474 11 C -0.300900 12 H 0.103769 13 H 0.105156 14 H 0.109337 15 C -0.276563 16 H 0.113026 17 H 0.105947 18 H 0.094664 19 O -0.077433 20 H 0.264436 21 H 0.265729 22 O -0.390392 23 H 0.224332 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.246909 2 C 0.272011 3 C 0.072532 7 C 0.067440 11 C 0.017361 15 C 0.037074 19 O 0.452732 22 O -0.166060 Electronic spatial extent (au): = 978.1296 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8747 Y= -0.2239 Z= -0.9554 Tot= 3.9970 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4348 YY= -37.8159 ZZ= -46.5786 XY= -3.6989 XZ= 3.4081 YZ= 1.3766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1749 YY= 1.7939 ZZ= -6.9688 XY= -3.6989 XZ= 3.4081 YZ= 1.3766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.2055 YYY= -3.7324 ZZZ= 13.2186 XYY= 2.2835 XXY= 7.5163 XXZ= -6.4236 XZZ= 0.6797 YZZ= 4.1116 YYZ= -5.1462 XYZ= 0.5616 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -311.8025 YYYY= -411.3518 ZZZZ= -348.3561 XXXY= 33.0437 XXXZ= 26.7129 YYYX= 37.2113 YYYZ= 27.3196 ZZZX= 4.5780 ZZZY= 7.6281 XXYY= -133.9072 XXZZ= -116.7805 YYZZ= -125.4109 XXYZ= 2.2878 YYXZ= 0.3432 ZZXY= 16.1685 N-N= 4.589414490275D+02 E-N=-1.810280851694D+03 KE= 3.860650981165D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.178 -0.606 109.901 1.430 2.144 106.380 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32797. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017066 0.000019505 -0.000013952 2 6 -0.000035902 -0.000018296 0.000016483 3 6 -0.000105357 -0.000024354 0.000190856 4 1 -0.001127230 -0.000319208 0.000201158 5 1 0.000693205 -0.000888612 0.000263923 6 1 0.000233583 0.000762577 -0.000550645 7 6 0.000159485 0.000078858 0.000053319 8 1 0.000329294 0.000126111 0.000024181 9 1 0.000123395 0.000042314 -0.000044740 10 1 0.000122951 0.000097925 0.000234366 11 6 -0.000040298 -0.000069823 -0.000083274 12 1 0.000008693 0.000004605 -0.000169030 13 1 -0.000058737 -0.000085275 -0.000019948 14 1 -0.000076643 -0.000171265 -0.000140616 15 6 -0.000011857 0.000069173 0.000080158 16 1 -0.000009023 0.000093955 0.000125531 17 1 -0.000018080 0.000052184 0.000143415 18 1 0.000006058 0.000152265 0.000026764 19 8 -0.000024639 0.000103913 -0.000164301 20 1 0.000064531 0.000110920 -0.000294505 21 1 0.000066777 0.000039356 -0.000097424 22 8 -0.000086974 -0.000076662 0.000064349 23 1 -0.000196165 -0.000100166 0.000153933 ------------------------------------------------------------------- Cartesian Forces: Max 0.001127230 RMS 0.000253661 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt146 Step number 1 out of a maximum of 40 Point Number: 76 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 7.58872 # OF POINTS ALONG THE PATH = 146 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504832 0.561923 -0.009848 2 6 0 0.409412 -0.688624 -0.139152 3 6 0 -0.480283 1.245671 1.345034 4 1 0 -0.562326 2.323994 1.231674 5 1 0 -1.298611 0.897239 1.971465 6 1 0 0.449077 1.029529 1.866733 7 6 0 -0.404973 1.525623 -1.172008 8 1 0 -0.443341 1.016765 -2.131888 9 1 0 -1.207686 2.260759 -1.113766 10 1 0 0.533980 2.070115 -1.099721 11 6 0 1.853378 -0.283122 -0.399922 12 1 0 2.231248 0.346893 0.404526 13 1 0 2.473433 -1.176937 -0.442699 14 1 0 1.951203 0.251250 -1.340966 15 6 0 0.307303 -1.626329 1.061139 16 1 0 -0.723880 -1.891299 1.285923 17 1 0 0.857856 -2.540618 0.839495 18 1 0 0.754951 -1.184627 1.947990 19 8 0 -1.899429 -0.133239 -0.152439 20 1 0 -2.591003 0.463065 -0.482747 21 1 0 -1.688228 -0.848451 -0.827617 22 8 0 -0.151148 -1.349980 -1.307350 23 1 0 0.133898 -2.269599 -1.333857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554487 0.000000 3 C 1.517834 2.595354 0.000000 4 H 2.156288 3.449537 1.087364 0.000000 5 H 2.160584 3.144361 1.087879 1.767777 0.000000 6 H 2.156421 2.641439 1.087473 1.761214 1.755814 7 C 1.513045 2.575443 2.533682 2.537685 3.327894 8 H 2.171110 2.757996 3.484645 3.610617 4.193243 9 H 2.144454 3.501962 2.757755 2.433429 3.374330 10 H 2.131103 2.923842 2.772231 2.588773 3.763803 11 C 2.535234 1.522324 3.290601 3.910855 4.117252 12 H 2.775621 2.164940 3.007450 3.520960 3.901036 13 H 3.475781 2.142609 4.217755 4.927056 4.935455 14 H 2.810782 2.169064 3.757072 4.151213 4.685167 15 C 2.568077 1.526570 2.991534 4.048505 3.126667 16 H 2.783038 2.182113 3.146969 4.218736 2.928519 17 H 3.493431 2.142133 4.047489 5.082831 4.213142 18 H 2.910433 2.172919 2.792080 3.815592 2.924352 19 O 1.564763 2.374737 2.481490 3.121155 2.435947 20 H 2.141382 3.232172 2.899723 3.243120 2.807479 21 H 2.014530 2.213509 3.250368 3.946232 3.321761 22 O 2.337515 1.454753 3.725705 4.484841 4.137305 23 H 3.190375 2.000677 4.462152 5.307332 4.796467 6 7 8 9 10 6 H 0.000000 7 C 3.195224 0.000000 8 H 4.097017 1.087097 0.000000 9 H 3.625488 1.090030 1.779976 0.000000 10 H 3.144818 1.087810 1.769201 1.752125 0.000000 11 C 2.972010 2.994632 3.156633 4.043638 2.787158 12 H 2.404199 3.290065 3.746406 4.218336 2.848328 13 H 3.781533 4.015090 4.021600 5.081212 3.838815 14 H 3.626491 2.684052 2.635415 3.750776 2.318402 15 C 2.778969 3.927987 4.212462 4.704769 4.287703 16 H 3.200688 4.221194 4.496329 4.819975 4.792318 17 H 3.737415 4.709055 4.814271 5.579866 5.012416 18 H 2.236660 4.292466 4.788261 5.009688 4.464383 19 O 3.308257 2.454535 2.713101 2.670933 3.416664 20 H 3.883687 2.526428 2.763821 2.354454 3.567743 21 H 3.918470 2.720584 2.594205 3.159112 3.678353 22 O 4.012124 2.889955 2.523237 3.767119 3.494218 23 H 4.607316 3.836703 3.430780 4.729950 4.364402 11 12 13 14 15 11 C 0.000000 12 H 1.089423 0.000000 13 H 1.088671 1.760256 0.000000 14 H 1.086594 1.770400 1.766162 0.000000 15 C 2.515801 2.833074 2.674995 3.463786 0.000000 16 H 3.474272 3.810399 3.704222 4.318232 1.088153 17 H 2.761070 3.226936 2.472597 3.707336 1.090026 18 H 2.744439 2.628171 2.944255 3.782855 1.087196 19 O 3.763943 4.195620 4.505050 4.048183 2.927756 20 H 4.507347 4.904575 5.323507 4.627423 3.892214 21 H 3.611855 4.278939 4.192313 3.836447 2.855633 22 O 2.445349 3.389057 2.768752 2.642904 2.428227 23 H 2.788357 3.777153 2.731574 3.107624 2.485934 16 17 18 19 20 16 H 0.000000 17 H 1.767145 0.000000 18 H 1.767671 1.754441 0.000000 19 O 2.557650 3.792364 3.544426 0.000000 20 H 3.486742 4.760784 4.451829 0.971060 0.000000 21 H 2.546478 3.482131 3.712969 1.005982 1.629114 22 O 2.710372 2.654176 3.383134 2.422966 3.149603 23 H 2.782471 2.306735 3.511893 3.177137 3.951826 21 22 23 21 H 0.000000 22 O 1.686503 0.000000 23 H 2.365604 0.963147 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3418434 1.7465674 1.7283899 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.0022914846 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.9659637007 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32802. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.73D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000680 0.000000 -0.000145 Rot= 1.000000 0.000032 0.000194 0.000209 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6272748. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1442. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 1445 786. Iteration 1 A^-1*A deviation from unit magnitude is 4.66D-15 for 1442. Iteration 1 A^-1*A deviation from orthogonality is 1.23D-15 for 1420 665. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.136167375 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18129809D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27156 -19.17885 -10.30267 -10.27848 -10.19629 Alpha occ. eigenvalues -- -10.19494 -10.18590 -10.18441 -1.16631 -1.07201 Alpha occ. eigenvalues -- -0.86515 -0.79168 -0.74136 -0.71843 -0.69987 Alpha occ. eigenvalues -- -0.64220 -0.61260 -0.55164 -0.53024 -0.50926 Alpha occ. eigenvalues -- -0.49148 -0.46982 -0.45510 -0.43298 -0.42762 Alpha occ. eigenvalues -- -0.42556 -0.41657 -0.40841 -0.39960 -0.38784 Alpha occ. eigenvalues -- -0.38150 -0.36410 -0.33301 Alpha virt. eigenvalues -- -0.01734 0.01577 0.02617 0.04691 0.06052 Alpha virt. eigenvalues -- 0.06733 0.07483 0.07586 0.08478 0.09688 Alpha virt. eigenvalues -- 0.10173 0.11082 0.11818 0.12127 0.12645 Alpha virt. eigenvalues -- 0.13636 0.14404 0.15107 0.15691 0.17482 Alpha virt. eigenvalues -- 0.17980 0.20350 0.20913 0.22141 0.22831 Alpha virt. eigenvalues -- 0.24277 0.25484 0.26018 0.27174 0.28699 Alpha virt. eigenvalues -- 0.29395 0.30868 0.32550 0.34470 0.36310 Alpha virt. eigenvalues -- 0.36575 0.37865 0.38017 0.38298 0.38852 Alpha virt. eigenvalues -- 0.39670 0.39914 0.40763 0.41391 0.41645 Alpha virt. eigenvalues -- 0.42690 0.43052 0.43612 0.44006 0.44991 Alpha virt. eigenvalues -- 0.45737 0.45967 0.46715 0.48252 0.49249 Alpha virt. eigenvalues -- 0.49955 0.50841 0.53057 0.54223 0.54879 Alpha virt. eigenvalues -- 0.57776 0.58062 0.60543 0.63152 0.65118 Alpha virt. eigenvalues -- 0.65713 0.67531 0.68462 0.70115 0.71429 Alpha virt. eigenvalues -- 0.73216 0.75768 0.78497 0.78867 0.80974 Alpha virt. eigenvalues -- 0.83401 0.84049 0.85281 0.87247 0.87939 Alpha virt. eigenvalues -- 0.89108 0.89463 0.91071 0.92829 0.93189 Alpha virt. eigenvalues -- 0.94678 0.94871 0.96117 0.97037 0.97838 Alpha virt. eigenvalues -- 0.99518 1.01607 1.02474 1.03047 1.04296 Alpha virt. eigenvalues -- 1.05143 1.06946 1.08233 1.08826 1.09573 Alpha virt. eigenvalues -- 1.10440 1.12444 1.15254 1.16392 1.17371 Alpha virt. eigenvalues -- 1.18934 1.20499 1.21196 1.21852 1.22975 Alpha virt. eigenvalues -- 1.25586 1.26446 1.27743 1.28226 1.28963 Alpha virt. eigenvalues -- 1.30383 1.31677 1.32459 1.33548 1.35975 Alpha virt. eigenvalues -- 1.37448 1.38897 1.40007 1.40175 1.41703 Alpha virt. eigenvalues -- 1.43332 1.44204 1.46145 1.46846 1.48162 Alpha virt. eigenvalues -- 1.49484 1.50434 1.51668 1.52168 1.52886 Alpha virt. eigenvalues -- 1.53281 1.55701 1.56599 1.57034 1.58748 Alpha virt. eigenvalues -- 1.59431 1.60647 1.61678 1.64709 1.66837 Alpha virt. eigenvalues -- 1.66913 1.67898 1.71065 1.74597 1.79248 Alpha virt. eigenvalues -- 1.80514 1.83195 1.84074 1.87201 1.89155 Alpha virt. eigenvalues -- 1.90251 1.92584 1.95301 1.97962 2.00504 Alpha virt. eigenvalues -- 2.03462 2.05140 2.05409 2.08343 2.09924 Alpha virt. eigenvalues -- 2.11718 2.18110 2.18186 2.20813 2.25078 Alpha virt. eigenvalues -- 2.25967 2.28623 2.29602 2.41156 2.42631 Alpha virt. eigenvalues -- 2.45025 2.46840 2.47815 2.47979 2.49988 Alpha virt. eigenvalues -- 2.51659 2.53752 2.54553 2.56191 2.60393 Alpha virt. eigenvalues -- 2.62228 2.64063 2.66575 2.67279 2.69998 Alpha virt. eigenvalues -- 2.71166 2.72293 2.73505 2.75082 2.76192 Alpha virt. eigenvalues -- 2.76812 2.77780 2.80359 2.80576 2.82171 Alpha virt. eigenvalues -- 2.83048 2.85007 2.86700 2.87768 2.88453 Alpha virt. eigenvalues -- 2.89421 2.90179 2.90747 2.91575 2.96021 Alpha virt. eigenvalues -- 2.97458 2.97934 3.00383 3.01448 3.02205 Alpha virt. eigenvalues -- 3.03233 3.03905 3.05209 3.07880 3.08471 Alpha virt. eigenvalues -- 3.09635 3.10890 3.11569 3.11778 3.14263 Alpha virt. eigenvalues -- 3.15948 3.19649 3.19920 3.21390 3.22649 Alpha virt. eigenvalues -- 3.23932 3.25684 3.26389 3.28198 3.29766 Alpha virt. eigenvalues -- 3.31259 3.31712 3.32576 3.33601 3.35694 Alpha virt. eigenvalues -- 3.36621 3.38222 3.39482 3.40112 3.40593 Alpha virt. eigenvalues -- 3.41776 3.42114 3.43891 3.44735 3.45031 Alpha virt. eigenvalues -- 3.46467 3.47491 3.49424 3.50409 3.51159 Alpha virt. eigenvalues -- 3.53671 3.54931 3.56177 3.57008 3.58364 Alpha virt. eigenvalues -- 3.59847 3.61134 3.62206 3.63655 3.66267 Alpha virt. eigenvalues -- 3.66915 3.69543 3.70496 3.72074 3.72981 Alpha virt. eigenvalues -- 3.74068 3.76354 3.77526 3.80744 3.82295 Alpha virt. eigenvalues -- 3.82486 3.83732 3.86277 3.88524 3.89508 Alpha virt. eigenvalues -- 3.91408 3.92450 3.93099 3.95256 3.95717 Alpha virt. eigenvalues -- 3.97083 3.97844 3.98915 4.00004 4.01611 Alpha virt. eigenvalues -- 4.02327 4.03386 4.04326 4.05153 4.07931 Alpha virt. eigenvalues -- 4.08365 4.09683 4.09895 4.10589 4.13247 Alpha virt. eigenvalues -- 4.13613 4.15069 4.15455 4.16407 4.17399 Alpha virt. eigenvalues -- 4.20280 4.20470 4.21021 4.21888 4.22399 Alpha virt. eigenvalues -- 4.23986 4.27044 4.28284 4.29554 4.30360 Alpha virt. eigenvalues -- 4.31388 4.33205 4.34049 4.35168 4.36976 Alpha virt. eigenvalues -- 4.37762 4.40832 4.42884 4.44537 4.46560 Alpha virt. eigenvalues -- 4.49008 4.50228 4.53050 4.55561 4.55816 Alpha virt. eigenvalues -- 4.57540 4.59760 4.60183 4.62354 4.63092 Alpha virt. eigenvalues -- 4.65477 4.66750 4.67991 4.69153 4.70570 Alpha virt. eigenvalues -- 4.72478 4.74059 4.75545 4.76320 4.78141 Alpha virt. eigenvalues -- 4.78987 4.81482 4.82776 4.83858 4.86123 Alpha virt. eigenvalues -- 4.95816 4.97397 4.98644 5.01391 5.06142 Alpha virt. eigenvalues -- 5.07009 5.08957 5.10404 5.11956 5.14144 Alpha virt. eigenvalues -- 5.16577 5.17327 5.20707 5.22698 5.23571 Alpha virt. eigenvalues -- 5.25077 5.25497 5.28302 5.29663 5.30703 Alpha virt. eigenvalues -- 5.33695 5.34711 5.35408 5.37132 5.38822 Alpha virt. eigenvalues -- 5.39461 5.41254 5.42350 5.43787 5.44966 Alpha virt. eigenvalues -- 5.47602 5.49675 5.51303 5.54109 5.57462 Alpha virt. eigenvalues -- 5.59458 5.62830 5.65027 5.65362 5.67082 Alpha virt. eigenvalues -- 5.69784 5.70616 5.72850 5.73374 5.75982 Alpha virt. eigenvalues -- 5.80094 5.91023 6.03264 6.04562 6.36464 Alpha virt. eigenvalues -- 6.49616 6.55841 6.62606 6.67497 6.68843 Alpha virt. eigenvalues -- 6.70310 6.82148 6.89600 6.90496 6.94112 Alpha virt. eigenvalues -- 7.09148 7.21893 7.27403 7.36522 7.42664 Alpha virt. eigenvalues -- 7.50296 7.78940 22.60090 22.70816 23.59479 Alpha virt. eigenvalues -- 23.62799 23.72319 23.79176 44.14832 44.33285 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164455 0.254211 0.268602 -0.033090 -0.018689 -0.057081 2 C 0.254211 4.929791 -0.032100 0.005289 -0.007330 0.012120 3 C 0.268602 -0.032100 4.880977 0.414766 0.395812 0.425876 4 H -0.033090 0.005289 0.414766 0.544534 -0.016843 -0.020742 5 H -0.018689 -0.007330 0.395812 -0.016843 0.526462 -0.014172 6 H -0.057081 0.012120 0.425876 -0.020742 -0.014172 0.550634 7 C 0.314839 -0.030224 -0.045460 -0.009812 0.005665 -0.000452 8 H -0.021354 -0.011861 0.008032 0.000344 -0.000371 -0.000227 9 H -0.028730 0.009590 -0.014072 0.002137 0.000107 0.000291 10 H -0.038698 -0.012348 0.000685 -0.001705 -0.000015 0.000017 11 C -0.053315 0.324484 -0.004294 -0.000324 0.000503 -0.001133 12 H 0.009319 -0.048766 -0.000767 0.000026 0.000066 0.000541 13 H 0.009199 -0.028949 -0.000192 0.000029 -0.000001 -0.000099 14 H -0.015544 -0.026745 0.000551 -0.000030 -0.000045 0.000164 15 C -0.039921 0.333038 -0.006157 -0.000002 0.001776 -0.009653 16 H -0.009171 -0.024871 -0.002183 -0.000070 0.000098 0.000751 17 H 0.011134 -0.036892 -0.000018 0.000017 0.000020 0.000009 18 H -0.012132 -0.027563 -0.001487 0.000175 -0.000699 -0.000676 19 O 0.145375 0.000778 -0.012384 0.001034 -0.000671 0.002779 20 H -0.013494 -0.000877 0.003090 0.000228 -0.000329 -0.000185 21 H -0.031293 -0.027319 0.002170 -0.000427 0.000507 -0.000221 22 O -0.053269 0.194885 0.000571 -0.000150 0.000045 0.000163 23 H 0.003495 -0.021193 -0.000618 0.000023 0.000030 -0.000055 7 8 9 10 11 12 1 C 0.314839 -0.021354 -0.028730 -0.038698 -0.053315 0.009319 2 C -0.030224 -0.011861 0.009590 -0.012348 0.324484 -0.048766 3 C -0.045460 0.008032 -0.014072 0.000685 -0.004294 -0.000767 4 H -0.009812 0.000344 0.002137 -0.001705 -0.000324 0.000026 5 H 0.005665 -0.000371 0.000107 -0.000015 0.000503 0.000066 6 H -0.000452 -0.000227 0.000291 0.000017 -0.001133 0.000541 7 C 4.880258 0.405283 0.413709 0.406294 0.001832 -0.003762 8 H 0.405283 0.518243 -0.018403 -0.014759 -0.002171 0.000485 9 H 0.413709 -0.018403 0.536530 -0.017410 -0.000136 -0.000070 10 H 0.406294 -0.014759 -0.017410 0.556870 0.001571 -0.000001 11 C 0.001832 -0.002171 -0.000136 0.001571 4.880343 0.414449 12 H -0.003762 0.000485 -0.000070 -0.000001 0.414449 0.561670 13 H 0.000413 -0.000229 0.000022 0.000084 0.402883 -0.017325 14 H 0.000976 0.000866 0.000284 -0.004207 0.414098 -0.016053 15 C 0.003816 0.000280 -0.000374 -0.000127 -0.048308 -0.008089 16 H 0.000056 -0.000010 -0.000026 -0.000030 0.008637 -0.000219 17 H -0.000462 -0.000027 0.000018 -0.000006 -0.012903 0.000763 18 H 0.000450 -0.000104 -0.000009 -0.000056 -0.005458 0.000063 19 O -0.040261 -0.000237 -0.005223 0.004329 0.003179 0.000007 20 H 0.001333 -0.000531 0.003335 0.000136 -0.000377 -0.000010 21 H 0.007047 0.000402 -0.000812 0.000165 0.001347 -0.000364 22 O -0.019733 0.013831 0.000025 0.000722 -0.024005 0.004443 23 H 0.001254 -0.000724 0.000040 -0.000089 0.000000 -0.000115 13 14 15 16 17 18 1 C 0.009199 -0.015544 -0.039921 -0.009171 0.011134 -0.012132 2 C -0.028949 -0.026745 0.333038 -0.024871 -0.036892 -0.027563 3 C -0.000192 0.000551 -0.006157 -0.002183 -0.000018 -0.001487 4 H 0.000029 -0.000030 -0.000002 -0.000070 0.000017 0.000175 5 H -0.000001 -0.000045 0.001776 0.000098 0.000020 -0.000699 6 H -0.000099 0.000164 -0.009653 0.000751 0.000009 -0.000676 7 C 0.000413 0.000976 0.003816 0.000056 -0.000462 0.000450 8 H -0.000229 0.000866 0.000280 -0.000010 -0.000027 -0.000104 9 H 0.000022 0.000284 -0.000374 -0.000026 0.000018 -0.000009 10 H 0.000084 -0.004207 -0.000127 -0.000030 -0.000006 -0.000056 11 C 0.402883 0.414098 -0.048308 0.008637 -0.012903 -0.005458 12 H -0.017325 -0.016053 -0.008089 -0.000219 0.000763 0.000063 13 H 0.557099 -0.021758 -0.010124 0.000096 0.003354 0.000084 14 H -0.021758 0.550030 0.007555 -0.000353 -0.000048 -0.000297 15 C -0.010124 0.007555 4.874158 0.405331 0.415238 0.405624 16 H 0.000096 -0.000353 0.405331 0.535323 -0.019270 -0.015596 17 H 0.003354 -0.000048 0.415238 -0.019270 0.551862 -0.019330 18 H 0.000084 -0.000297 0.405624 -0.015596 -0.019330 0.575405 19 O -0.000146 -0.000040 -0.013606 0.007201 0.000165 0.000272 20 H 0.000022 -0.000007 0.000558 -0.000208 0.000025 -0.000041 21 H -0.000139 0.000019 0.007234 0.000029 -0.000546 0.000161 22 O -0.001390 0.001900 -0.036093 0.001567 -0.003853 0.005892 23 H 0.001915 -0.000632 -0.004742 -0.000393 0.004614 0.000385 19 20 21 22 23 1 C 0.145375 -0.013494 -0.031293 -0.053269 0.003495 2 C 0.000778 -0.000877 -0.027319 0.194885 -0.021193 3 C -0.012384 0.003090 0.002170 0.000571 -0.000618 4 H 0.001034 0.000228 -0.000427 -0.000150 0.000023 5 H -0.000671 -0.000329 0.000507 0.000045 0.000030 6 H 0.002779 -0.000185 -0.000221 0.000163 -0.000055 7 C -0.040261 0.001333 0.007047 -0.019733 0.001254 8 H -0.000237 -0.000531 0.000402 0.013831 -0.000724 9 H -0.005223 0.003335 -0.000812 0.000025 0.000040 10 H 0.004329 0.000136 0.000165 0.000722 -0.000089 11 C 0.003179 -0.000377 0.001347 -0.024005 0.000000 12 H 0.000007 -0.000010 -0.000364 0.004443 -0.000115 13 H -0.000146 0.000022 -0.000139 -0.001390 0.001915 14 H -0.000040 -0.000007 0.000019 0.001900 -0.000632 15 C -0.013606 0.000558 0.007234 -0.036093 -0.004742 16 H 0.007201 -0.000208 0.000029 0.001567 -0.000393 17 H 0.000165 0.000025 -0.000546 -0.003853 0.004614 18 H 0.000272 -0.000041 0.000161 0.005892 0.000385 19 O 7.391678 0.336293 0.309543 -0.054209 0.001889 20 H 0.336293 0.418882 -0.013266 0.000955 0.000100 21 H 0.309543 -0.013266 0.390649 0.094116 -0.004825 22 O -0.054209 0.000955 0.094116 7.932069 0.331242 23 H 0.001889 0.000100 -0.004825 0.331242 0.463928 Mulliken charges: 1 1 C 0.245154 2 C 0.272852 3 C -0.281400 4 H 0.114594 5 H 0.128074 6 H 0.111352 7 C -0.293060 8 H 0.123241 9 H 0.119179 10 H 0.118577 11 C -0.300903 12 H 0.103709 13 H 0.105150 14 H 0.109316 15 C -0.277411 16 H 0.113310 17 H 0.106136 18 H 0.094937 19 O -0.077743 20 H 0.264368 21 H 0.265823 22 O -0.389724 23 H 0.224470 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.245154 2 C 0.272852 3 C 0.072620 7 C 0.067937 11 C 0.017272 15 C 0.036972 19 O 0.452447 22 O -0.165255 Electronic spatial extent (au): = 978.0366 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8651 Y= -0.2261 Z= -0.9657 Tot= 3.9903 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.4813 YY= -37.7968 ZZ= -46.5639 XY= -3.6923 XZ= 3.4459 YZ= 1.3543 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.1327 YY= 1.8172 ZZ= -6.9499 XY= -3.6923 XZ= 3.4459 YZ= 1.3543 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.9760 YYY= -3.8100 ZZZ= 13.2009 XYY= 2.2284 XXY= 7.5624 XXZ= -6.5050 XZZ= 0.6444 YZZ= 4.1196 YYZ= -5.1412 XYZ= 0.6020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.0903 YYYY= -411.0970 ZZZZ= -348.4614 XXXY= 33.0153 XXXZ= 27.1179 YYYX= 37.0864 YYYZ= 27.3998 ZZZX= 4.6178 ZZZY= 7.5943 XXYY= -133.7956 XXZZ= -116.6856 YYZZ= -125.4853 XXYZ= 2.1963 YYXZ= 0.4512 ZZXY= 16.2562 N-N= 4.589659637007D+02 E-N=-1.810327797958D+03 KE= 3.860640126915D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.196 -0.614 109.915 1.448 2.140 106.383 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32802. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020656 0.000025195 -0.000014347 2 6 -0.000035195 -0.000019946 0.000016451 3 6 -0.000122777 0.000032883 0.000368055 4 1 -0.001159854 -0.000561917 0.000254434 5 1 0.000940157 -0.000837954 0.000139980 6 1 0.000044227 0.000869366 -0.000669992 7 6 0.000166477 0.000084075 0.000054516 8 1 0.000341540 0.000129530 0.000030930 9 1 0.000130743 0.000040097 -0.000052906 10 1 0.000123490 0.000098593 0.000236302 11 6 -0.000039822 -0.000072905 -0.000080151 12 1 0.000009386 -0.000006210 -0.000163965 13 1 -0.000061466 -0.000089972 -0.000020385 14 1 -0.000074276 -0.000171700 -0.000132484 15 6 -0.000015799 0.000070321 0.000080855 16 1 -0.000015455 0.000098793 0.000121743 17 1 -0.000021827 0.000054861 0.000149220 18 1 -0.000005661 0.000154669 0.000026091 19 8 -0.000032476 0.000114793 -0.000167129 20 1 0.000070633 0.000116484 -0.000294616 21 1 0.000058957 0.000044566 -0.000098081 22 8 -0.000085284 -0.000080318 0.000063858 23 1 -0.000195063 -0.000093304 0.000151621 ------------------------------------------------------------------- Cartesian Forces: Max 0.001159854 RMS 0.000279999 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt147 Step number 1 out of a maximum of 40 Point Number: 77 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09993 NET REACTION COORDINATE UP TO THIS POINT = 7.68865 # OF POINTS ALONG THE PATH = 147 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505120 0.562288 -0.010228 2 6 0 0.408446 -0.689048 -0.138774 3 6 0 -0.482488 1.243310 1.345510 4 1 0 -0.591386 2.319726 1.236246 5 1 0 -1.284191 0.872996 1.980769 6 1 0 0.458665 1.048133 1.854522 7 6 0 -0.401016 1.527522 -1.170669 8 1 0 -0.434996 1.019808 -2.131341 9 1 0 -1.204638 2.261838 -1.115005 10 1 0 0.537184 2.072691 -1.093854 11 6 0 1.852380 -0.284939 -0.401867 12 1 0 2.231510 0.346763 0.400648 13 1 0 2.471919 -1.179166 -0.443256 14 1 0 1.949412 0.247173 -1.344268 15 6 0 0.306842 -1.624552 1.063103 16 1 0 -0.724286 -1.888939 1.288885 17 1 0 0.857334 -2.539288 0.843163 18 1 0 0.754834 -1.180686 1.948730 19 8 0 -1.899957 -0.130631 -0.156388 20 1 0 -2.589515 0.466150 -0.489944 21 1 0 -1.686859 -0.847351 -0.829978 22 8 0 -0.153341 -1.351679 -1.305801 23 1 0 0.129268 -2.272117 -1.330203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554660 0.000000 3 C 1.517343 2.594392 0.000000 4 H 2.156323 3.455874 1.087414 0.000000 5 H 2.160454 3.130090 1.087848 1.768423 0.000000 6 H 2.154581 2.644532 1.087637 1.761198 1.756177 7 C 1.512990 2.575504 2.533490 2.541076 3.337658 8 H 2.171027 2.757155 3.484351 3.613155 4.201444 9 H 2.144371 3.501828 2.759173 2.430599 3.393969 10 H 2.131187 2.925056 2.770938 2.600781 3.769612 11 C 2.535543 1.522323 3.292488 3.929337 4.105587 12 H 2.775682 2.165051 3.010373 3.543945 3.890225 13 H 3.476051 2.142626 4.218600 4.944371 4.918905 14 H 2.811349 2.168941 3.760496 4.172551 4.680140 15 C 2.567799 1.526434 2.987880 4.048966 3.100200 16 H 2.782848 2.181978 3.142078 4.211092 2.901807 17 H 3.493470 2.142216 4.044196 5.085599 4.186163 18 H 2.909116 2.172410 2.787579 3.817437 2.894177 19 O 1.564311 2.375050 2.480449 3.107416 2.440056 20 H 2.141045 3.231961 2.900419 3.226142 2.823795 21 H 2.013846 2.212041 3.248711 3.936968 3.319945 22 O 2.337846 1.454866 3.724480 4.486992 4.126686 23 H 3.190396 2.000887 4.460035 5.309522 4.780391 6 7 8 9 10 6 H 0.000000 7 C 3.181296 0.000000 8 H 4.084916 1.087115 0.000000 9 H 3.613551 1.090012 1.779867 0.000000 10 H 3.122307 1.087809 1.769202 1.752189 0.000000 11 C 2.968302 2.992301 3.150481 4.042276 2.786935 12 H 2.397634 3.285334 3.738210 4.215665 2.843080 13 H 3.780719 4.013607 4.016873 5.080238 3.839408 14 H 3.618857 2.682152 2.627136 3.749595 2.321553 15 C 2.791531 3.927642 4.212771 4.704547 4.286622 16 H 3.216476 4.222099 4.499160 4.820620 4.792000 17 H 3.748517 4.709343 4.815076 5.580051 5.012473 18 H 2.250384 4.289642 4.785901 5.007692 4.459725 19 O 3.316073 2.454600 2.714785 2.669517 3.416595 20 H 3.889296 2.525752 2.764539 2.352250 3.566781 21 H 3.924624 2.722036 2.597496 3.159245 3.680032 22 O 4.015133 2.892992 2.526815 3.768174 3.499722 23 H 4.612487 3.839779 3.434674 4.731000 4.370310 11 12 13 14 15 11 C 0.000000 12 H 1.089412 0.000000 13 H 1.088661 1.760236 0.000000 14 H 1.086591 1.770376 1.766149 0.000000 15 C 2.515828 2.833598 2.674892 3.463645 0.000000 16 H 3.474287 3.811045 3.704027 4.318001 1.088165 17 H 2.760852 3.226991 2.472183 3.707002 1.090026 18 H 2.744499 2.628732 2.944483 3.782808 1.087221 19 O 3.763523 4.196095 4.504999 4.046163 2.930686 20 H 4.505810 4.904048 5.322345 4.623816 3.895109 21 H 3.609127 4.277144 4.189879 3.832093 2.857034 22 O 2.444984 3.388833 2.768706 2.641851 2.428566 23 H 2.789229 3.778068 2.732989 3.108045 2.485717 16 17 18 19 20 16 H 0.000000 17 H 1.767242 0.000000 18 H 1.767715 1.754589 0.000000 19 O 2.561769 3.795179 3.547119 0.000000 20 H 3.491383 4.763466 4.454646 0.971029 0.000000 21 H 2.549713 3.483529 3.714054 1.006391 1.629631 22 O 2.710539 2.655170 3.383192 2.421317 3.147232 23 H 2.781187 2.307592 3.511973 3.175147 3.949167 21 22 23 21 H 0.000000 22 O 1.682982 0.000000 23 H 2.361885 0.963156 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3420904 1.7465885 1.7288963 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.0327566372 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 458.9964192775 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32801. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.74D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000669 0.000007 -0.000128 Rot= 1.000000 0.000021 0.000199 0.000213 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6307500. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1427. Iteration 1 A*A^-1 deviation from orthogonality is 1.37D-15 for 1242 536. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1427. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 1433 751. Error on total polarization charges = 0.00931 SCF Done: E(RB3LYP) = -388.136388920 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.17422427D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27143 -19.17905 -10.30257 -10.27852 -10.19629 Alpha occ. eigenvalues -- -10.19493 -10.18591 -10.18441 -1.16624 -1.07213 Alpha occ. eigenvalues -- -0.86522 -0.79168 -0.74146 -0.71836 -0.69993 Alpha occ. eigenvalues -- -0.64206 -0.61264 -0.55173 -0.53029 -0.50921 Alpha occ. eigenvalues -- -0.49131 -0.46989 -0.45526 -0.43308 -0.42775 Alpha occ. eigenvalues -- -0.42538 -0.41656 -0.40835 -0.39966 -0.38797 Alpha occ. eigenvalues -- -0.38147 -0.36415 -0.33317 Alpha virt. eigenvalues -- -0.01728 0.01604 0.02619 0.04688 0.06048 Alpha virt. eigenvalues -- 0.06756 0.07468 0.07608 0.08495 0.09692 Alpha virt. eigenvalues -- 0.10149 0.11111 0.11813 0.12118 0.12621 Alpha virt. eigenvalues -- 0.13641 0.14421 0.15144 0.15687 0.17478 Alpha virt. eigenvalues -- 0.18028 0.20333 0.20900 0.22007 0.22864 Alpha virt. eigenvalues -- 0.24264 0.25473 0.26016 0.27241 0.28699 Alpha virt. eigenvalues -- 0.29336 0.30900 0.32540 0.34454 0.36332 Alpha virt. eigenvalues -- 0.36583 0.37929 0.38039 0.38284 0.38844 Alpha virt. eigenvalues -- 0.39683 0.39935 0.40804 0.41369 0.41612 Alpha virt. eigenvalues -- 0.42677 0.43054 0.43597 0.43982 0.45000 Alpha virt. eigenvalues -- 0.45730 0.45988 0.46682 0.48275 0.49201 Alpha virt. eigenvalues -- 0.49952 0.50883 0.53069 0.54158 0.54899 Alpha virt. eigenvalues -- 0.57767 0.58143 0.60518 0.63107 0.64987 Alpha virt. eigenvalues -- 0.65715 0.67512 0.68397 0.70086 0.71829 Alpha virt. eigenvalues -- 0.73254 0.75782 0.78517 0.78798 0.80974 Alpha virt. eigenvalues -- 0.83357 0.84022 0.85182 0.87205 0.87877 Alpha virt. eigenvalues -- 0.88998 0.89510 0.91013 0.92786 0.93247 Alpha virt. eigenvalues -- 0.94669 0.94964 0.96002 0.97155 0.97792 Alpha virt. eigenvalues -- 0.99548 1.01658 1.02494 1.02979 1.04341 Alpha virt. eigenvalues -- 1.05296 1.06992 1.08219 1.08692 1.09712 Alpha virt. eigenvalues -- 1.10518 1.12470 1.15368 1.16370 1.17578 Alpha virt. eigenvalues -- 1.18904 1.20570 1.21162 1.21888 1.23011 Alpha virt. eigenvalues -- 1.25636 1.26388 1.27594 1.28289 1.28878 Alpha virt. eigenvalues -- 1.30398 1.31575 1.32444 1.33589 1.35767 Alpha virt. eigenvalues -- 1.37583 1.38861 1.39981 1.40255 1.41913 Alpha virt. eigenvalues -- 1.43302 1.44208 1.46066 1.46838 1.48105 Alpha virt. eigenvalues -- 1.49450 1.50515 1.51663 1.52291 1.52997 Alpha virt. eigenvalues -- 1.53280 1.55699 1.56700 1.57061 1.58593 Alpha virt. eigenvalues -- 1.59558 1.60569 1.61791 1.64682 1.66844 Alpha virt. eigenvalues -- 1.66968 1.67911 1.71092 1.74600 1.79285 Alpha virt. eigenvalues -- 1.80497 1.83237 1.83920 1.87291 1.89169 Alpha virt. eigenvalues -- 1.90301 1.92475 1.95432 1.97997 2.00537 Alpha virt. eigenvalues -- 2.03411 2.05105 2.05401 2.08369 2.10104 Alpha virt. eigenvalues -- 2.11560 2.17991 2.18247 2.20890 2.25218 Alpha virt. eigenvalues -- 2.25864 2.28695 2.29695 2.41174 2.42707 Alpha virt. eigenvalues -- 2.44904 2.46860 2.47782 2.48008 2.49917 Alpha virt. eigenvalues -- 2.51712 2.53721 2.54579 2.56443 2.60319 Alpha virt. eigenvalues -- 2.62437 2.63960 2.66492 2.67344 2.70061 Alpha virt. eigenvalues -- 2.71254 2.72108 2.73398 2.74949 2.76070 Alpha virt. eigenvalues -- 2.76761 2.77720 2.80278 2.80666 2.81999 Alpha virt. eigenvalues -- 2.83105 2.85130 2.86544 2.87751 2.88397 Alpha virt. eigenvalues -- 2.89393 2.90024 2.90680 2.91530 2.96151 Alpha virt. eigenvalues -- 2.97284 2.98017 3.00376 3.01434 3.02285 Alpha virt. eigenvalues -- 3.03270 3.03941 3.05213 3.07928 3.08510 Alpha virt. eigenvalues -- 3.09527 3.10856 3.11614 3.11787 3.14182 Alpha virt. eigenvalues -- 3.15939 3.19541 3.19799 3.21473 3.22729 Alpha virt. eigenvalues -- 3.23910 3.25693 3.26330 3.28169 3.29775 Alpha virt. eigenvalues -- 3.31245 3.31623 3.32750 3.33645 3.35807 Alpha virt. eigenvalues -- 3.36743 3.38274 3.39613 3.40201 3.40616 Alpha virt. eigenvalues -- 3.41694 3.42278 3.43899 3.44711 3.45043 Alpha virt. eigenvalues -- 3.46462 3.47439 3.49538 3.50563 3.51254 Alpha virt. eigenvalues -- 3.53792 3.54951 3.56131 3.56997 3.58409 Alpha virt. eigenvalues -- 3.59837 3.61309 3.62137 3.63481 3.66288 Alpha virt. eigenvalues -- 3.66862 3.69552 3.70491 3.72049 3.72924 Alpha virt. eigenvalues -- 3.73999 3.76426 3.77592 3.80697 3.82129 Alpha virt. eigenvalues -- 3.82355 3.83629 3.86263 3.88504 3.89646 Alpha virt. eigenvalues -- 3.91334 3.92326 3.93126 3.95224 3.95747 Alpha virt. eigenvalues -- 3.97124 3.97920 3.99064 3.99883 4.01567 Alpha virt. eigenvalues -- 4.02329 4.03538 4.04374 4.05136 4.07881 Alpha virt. eigenvalues -- 4.08564 4.09844 4.09997 4.10639 4.13183 Alpha virt. eigenvalues -- 4.13726 4.15169 4.15632 4.16459 4.17451 Alpha virt. eigenvalues -- 4.20183 4.20434 4.21147 4.21921 4.22371 Alpha virt. eigenvalues -- 4.23933 4.27164 4.28238 4.29611 4.30503 Alpha virt. eigenvalues -- 4.31579 4.33218 4.34059 4.35172 4.37070 Alpha virt. eigenvalues -- 4.37823 4.40667 4.42803 4.44491 4.46392 Alpha virt. eigenvalues -- 4.49068 4.50458 4.53194 4.55448 4.55722 Alpha virt. eigenvalues -- 4.57472 4.59665 4.60064 4.62372 4.63148 Alpha virt. eigenvalues -- 4.65352 4.66728 4.68056 4.69238 4.70645 Alpha virt. eigenvalues -- 4.72427 4.74107 4.75565 4.76357 4.78035 Alpha virt. eigenvalues -- 4.78905 4.81594 4.82748 4.83810 4.86147 Alpha virt. eigenvalues -- 4.95829 4.97389 4.98458 5.01326 5.06055 Alpha virt. eigenvalues -- 5.06892 5.08903 5.10303 5.11844 5.14124 Alpha virt. eigenvalues -- 5.16560 5.17354 5.20824 5.22687 5.23574 Alpha virt. eigenvalues -- 5.24965 5.25490 5.28300 5.29678 5.30867 Alpha virt. eigenvalues -- 5.33690 5.34660 5.35398 5.37114 5.38847 Alpha virt. eigenvalues -- 5.39522 5.41089 5.42126 5.43737 5.44916 Alpha virt. eigenvalues -- 5.47597 5.49514 5.51189 5.54143 5.57490 Alpha virt. eigenvalues -- 5.59450 5.62803 5.65029 5.65373 5.67292 Alpha virt. eigenvalues -- 5.69691 5.70759 5.72743 5.73318 5.75865 Alpha virt. eigenvalues -- 5.80147 5.91010 6.03304 6.04519 6.36421 Alpha virt. eigenvalues -- 6.49630 6.55870 6.62570 6.67467 6.68856 Alpha virt. eigenvalues -- 6.70370 6.82192 6.89631 6.90576 6.94053 Alpha virt. eigenvalues -- 7.09240 7.22029 7.27399 7.36512 7.42617 Alpha virt. eigenvalues -- 7.50294 7.78873 22.60086 22.70836 23.59625 Alpha virt. eigenvalues -- 23.62812 23.72315 23.79340 44.14847 44.33293 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165818 0.253132 0.269336 -0.032706 -0.018385 -0.057240 2 C 0.253132 4.931760 -0.032561 0.005541 -0.008125 0.012263 3 C 0.269336 -0.032561 4.880855 0.414255 0.396236 0.425700 4 H -0.032706 0.005541 0.414255 0.544585 -0.017030 -0.020584 5 H -0.018385 -0.008125 0.396236 -0.017030 0.526495 -0.014102 6 H -0.057240 0.012263 0.425700 -0.020584 -0.014102 0.550316 7 C 0.314262 -0.030449 -0.045654 -0.009756 0.005829 -0.000789 8 H -0.021358 -0.011633 0.008012 0.000336 -0.000366 -0.000227 9 H -0.028553 0.009581 -0.014205 0.002259 0.000091 0.000308 10 H -0.038658 -0.012460 0.000814 -0.001677 -0.000026 0.000023 11 C -0.052974 0.324112 -0.004505 -0.000336 0.000523 -0.000992 12 H 0.009604 -0.049016 -0.000816 0.000032 0.000067 0.000589 13 H 0.009163 -0.028896 -0.000180 0.000029 -0.000002 -0.000100 14 H -0.015733 -0.026527 0.000570 -0.000030 -0.000044 0.000160 15 C -0.039984 0.332584 -0.005725 -0.000022 0.001941 -0.009725 16 H -0.008829 -0.025283 -0.002408 -0.000074 0.000105 0.000778 17 H 0.011118 -0.036749 -0.000034 0.000018 0.000022 -0.000001 18 H -0.012492 -0.027270 -0.001171 0.000173 -0.000814 -0.000710 19 O 0.145458 0.001011 -0.012211 0.000892 -0.000701 0.002844 20 H -0.013487 -0.000900 0.003086 0.000249 -0.000353 -0.000182 21 H -0.031370 -0.027314 0.002117 -0.000426 0.000509 -0.000225 22 O -0.053054 0.194725 0.000617 -0.000153 0.000047 0.000159 23 H 0.003480 -0.021164 -0.000622 0.000023 0.000030 -0.000054 7 8 9 10 11 12 1 C 0.314262 -0.021358 -0.028553 -0.038658 -0.052974 0.009604 2 C -0.030449 -0.011633 0.009581 -0.012460 0.324112 -0.049016 3 C -0.045654 0.008012 -0.014205 0.000814 -0.004505 -0.000816 4 H -0.009756 0.000336 0.002259 -0.001677 -0.000336 0.000032 5 H 0.005829 -0.000366 0.000091 -0.000026 0.000523 0.000067 6 H -0.000789 -0.000227 0.000308 0.000023 -0.000992 0.000589 7 C 4.880290 0.405211 0.413549 0.406359 0.001872 -0.003879 8 H 0.405211 0.518307 -0.018451 -0.014754 -0.002283 0.000500 9 H 0.413549 -0.018451 0.536966 -0.017344 -0.000134 -0.000071 10 H 0.406359 -0.014754 -0.017344 0.556566 0.001645 -0.000008 11 C 0.001872 -0.002283 -0.000134 0.001645 4.880341 0.414543 12 H -0.003879 0.000500 -0.000071 -0.000008 0.414543 0.561663 13 H 0.000416 -0.000229 0.000022 0.000084 0.402877 -0.017324 14 H 0.001049 0.000858 0.000285 -0.004217 0.414035 -0.016068 15 C 0.003894 0.000273 -0.000374 -0.000135 -0.048279 -0.008033 16 H 0.000047 -0.000010 -0.000026 -0.000030 0.008650 -0.000222 17 H -0.000462 -0.000027 0.000018 -0.000005 -0.012924 0.000764 18 H 0.000456 -0.000104 -0.000009 -0.000057 -0.005485 0.000068 19 O -0.040227 -0.000235 -0.005229 0.004320 0.003178 0.000008 20 H 0.001355 -0.000535 0.003349 0.000137 -0.000378 -0.000011 21 H 0.007127 0.000393 -0.000815 0.000158 0.001357 -0.000365 22 O -0.019615 0.013778 0.000016 0.000722 -0.023922 0.004441 23 H 0.001240 -0.000720 0.000040 -0.000088 -0.000003 -0.000116 13 14 15 16 17 18 1 C 0.009163 -0.015733 -0.039984 -0.008829 0.011118 -0.012492 2 C -0.028896 -0.026527 0.332584 -0.025283 -0.036749 -0.027270 3 C -0.000180 0.000570 -0.005725 -0.002408 -0.000034 -0.001171 4 H 0.000029 -0.000030 -0.000022 -0.000074 0.000018 0.000173 5 H -0.000002 -0.000044 0.001941 0.000105 0.000022 -0.000814 6 H -0.000100 0.000160 -0.009725 0.000778 -0.000001 -0.000710 7 C 0.000416 0.001049 0.003894 0.000047 -0.000462 0.000456 8 H -0.000229 0.000858 0.000273 -0.000010 -0.000027 -0.000104 9 H 0.000022 0.000285 -0.000374 -0.000026 0.000018 -0.000009 10 H 0.000084 -0.004217 -0.000135 -0.000030 -0.000005 -0.000057 11 C 0.402877 0.414035 -0.048279 0.008650 -0.012924 -0.005485 12 H -0.017324 -0.016068 -0.008033 -0.000222 0.000764 0.000068 13 H 0.557083 -0.021745 -0.010130 0.000097 0.003352 0.000092 14 H -0.021745 0.550041 0.007540 -0.000352 -0.000048 -0.000294 15 C -0.010130 0.007540 4.874982 0.405615 0.415173 0.405420 16 H 0.000097 -0.000352 0.405615 0.535031 -0.019241 -0.015625 17 H 0.003352 -0.000048 0.415173 -0.019241 0.551566 -0.019249 18 H 0.000092 -0.000294 0.405420 -0.015625 -0.019249 0.575182 19 O -0.000146 -0.000038 -0.013666 0.007171 0.000157 0.000276 20 H 0.000022 -0.000007 0.000557 -0.000209 0.000025 -0.000041 21 H -0.000141 0.000021 0.007267 0.000043 -0.000544 0.000155 22 O -0.001389 0.001879 -0.036215 0.001591 -0.003841 0.005887 23 H 0.001906 -0.000628 -0.004694 -0.000395 0.004610 0.000385 19 20 21 22 23 1 C 0.145458 -0.013487 -0.031370 -0.053054 0.003480 2 C 0.001011 -0.000900 -0.027314 0.194725 -0.021164 3 C -0.012211 0.003086 0.002117 0.000617 -0.000622 4 H 0.000892 0.000249 -0.000426 -0.000153 0.000023 5 H -0.000701 -0.000353 0.000509 0.000047 0.000030 6 H 0.002844 -0.000182 -0.000225 0.000159 -0.000054 7 C -0.040227 0.001355 0.007127 -0.019615 0.001240 8 H -0.000235 -0.000535 0.000393 0.013778 -0.000720 9 H -0.005229 0.003349 -0.000815 0.000016 0.000040 10 H 0.004320 0.000137 0.000158 0.000722 -0.000088 11 C 0.003178 -0.000378 0.001357 -0.023922 -0.000003 12 H 0.000008 -0.000011 -0.000365 0.004441 -0.000116 13 H -0.000146 0.000022 -0.000141 -0.001389 0.001906 14 H -0.000038 -0.000007 0.000021 0.001879 -0.000628 15 C -0.013666 0.000557 0.007267 -0.036215 -0.004694 16 H 0.007171 -0.000209 0.000043 0.001591 -0.000395 17 H 0.000157 0.000025 -0.000544 -0.003841 0.004610 18 H 0.000276 -0.000041 0.000155 0.005887 0.000385 19 O 7.392038 0.336363 0.309420 -0.054552 0.001904 20 H 0.336363 0.418869 -0.013284 0.000986 0.000100 21 H 0.309420 -0.013284 0.390207 0.094661 -0.004862 22 O -0.054552 0.000986 0.094661 7.931032 0.331305 23 H 0.001904 0.000100 -0.004862 0.331305 0.463728 Mulliken charges: 1 1 C 0.243453 2 C 0.273639 3 C -0.281505 4 H 0.114402 5 H 0.128054 6 H 0.111790 7 C -0.292123 8 H 0.123263 9 H 0.118728 10 H 0.118632 11 C -0.300918 12 H 0.103650 13 H 0.105139 14 H 0.109296 15 C -0.278264 16 H 0.113576 17 H 0.106303 18 H 0.095227 19 O -0.078035 20 H 0.264289 21 H 0.265911 22 O -0.389104 23 H 0.224595 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.243453 2 C 0.273639 3 C 0.072742 7 C 0.068500 11 C 0.017168 15 C 0.036842 19 O 0.452165 22 O -0.164508 Electronic spatial extent (au): = 977.9205 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8559 Y= -0.2273 Z= -0.9754 Tot= 3.9838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5259 YY= -37.7779 ZZ= -46.5486 XY= -3.6862 XZ= 3.4827 YZ= 1.3329 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0916 YY= 1.8396 ZZ= -6.9312 XY= -3.6862 XZ= 3.4827 YZ= 1.3329 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.7537 YYY= -3.8813 ZZZ= 13.1876 XYY= 2.1735 XXY= 7.6128 XXZ= -6.5874 XZZ= 0.6103 YZZ= 4.1297 YYZ= -5.1323 XYZ= 0.6427 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.3700 YYYY= -410.8480 ZZZZ= -348.5395 XXXY= 32.9767 XXXZ= 27.5190 YYYX= 36.9598 YYYZ= 27.4893 ZZZX= 4.6577 ZZZY= 7.5721 XXYY= -133.6627 XXZZ= -116.5997 YYZZ= -125.5397 XXYZ= 2.1138 YYXZ= 0.5526 ZZXY= 16.3389 N-N= 4.589964192775D+02 E-N=-1.810387573011D+03 KE= 3.860644069833D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.203 -0.622 109.917 1.468 2.137 106.374 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32801. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019246 0.000026199 -0.000015878 2 6 -0.000036250 -0.000020254 0.000015742 3 6 -0.000123492 0.000032190 0.000370498 4 1 -0.001200635 -0.000597442 0.000272225 5 1 0.000992070 -0.000865884 0.000142096 6 1 0.000033182 0.000914690 -0.000695502 7 6 0.000170290 0.000085132 0.000055456 8 1 0.000350702 0.000130692 0.000031663 9 1 0.000136919 0.000041983 -0.000057621 10 1 0.000129279 0.000100961 0.000239461 11 6 -0.000039748 -0.000076853 -0.000076994 12 1 0.000010406 -0.000014615 -0.000157945 13 1 -0.000063626 -0.000095254 -0.000021159 14 1 -0.000070878 -0.000170464 -0.000127482 15 6 -0.000019732 0.000071167 0.000080255 16 1 -0.000020539 0.000101851 0.000118113 17 1 -0.000027112 0.000055850 0.000153427 18 1 -0.000013515 0.000156893 0.000026471 19 8 -0.000033230 0.000118511 -0.000169008 20 1 0.000072827 0.000126951 -0.000296996 21 1 0.000051044 0.000049112 -0.000098534 22 8 -0.000085924 -0.000078239 0.000062349 23 1 -0.000192791 -0.000093176 0.000149361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001200635 RMS 0.000290907 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt148 Step number 1 out of a maximum of 40 Point Number: 78 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 7.78846 # OF POINTS ALONG THE PATH = 148 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505375 0.562664 -0.010613 2 6 0 0.407497 -0.689460 -0.138422 3 6 0 -0.484656 1.240911 1.345964 4 1 0 -0.620435 2.314763 1.241076 5 1 0 -1.269040 0.848983 1.989775 6 1 0 0.467666 1.067149 1.842173 7 6 0 -0.397090 1.529398 -1.169352 8 1 0 -0.426763 1.022770 -2.130759 9 1 0 -1.201571 2.262931 -1.116297 10 1 0 0.540373 2.075200 -1.088138 11 6 0 1.851428 -0.286757 -0.403693 12 1 0 2.231794 0.346461 0.397026 13 1 0 2.470412 -1.181414 -0.443819 14 1 0 1.947752 0.243263 -1.347341 15 6 0 0.306313 -1.622809 1.064992 16 1 0 -0.724784 -1.886586 1.291674 17 1 0 0.856740 -2.537992 0.846770 18 1 0 0.754578 -1.176831 1.949445 19 8 0 -1.900502 -0.127984 -0.160229 20 1 0 -2.588024 0.469332 -0.496932 21 1 0 -1.685697 -0.846192 -0.832255 22 8 0 -0.155456 -1.353298 -1.304327 23 1 0 0.124839 -2.274503 -1.326719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554826 0.000000 3 C 1.516822 2.593390 0.000000 4 H 2.156344 3.461939 1.087472 0.000000 5 H 2.160258 3.115575 1.087824 1.769110 0.000000 6 H 2.152703 2.648028 1.087811 1.761199 1.756568 7 C 1.512937 2.575561 2.533319 2.544965 3.347140 8 H 2.170921 2.756290 3.484041 3.616080 4.209328 9 H 2.144327 3.501708 2.760656 2.428501 3.413428 10 H 2.131294 2.926254 2.769760 2.613447 3.775067 11 C 2.535852 1.522325 3.294291 3.947566 4.093399 12 H 2.775790 2.165155 3.013242 3.566770 3.878817 13 H 3.476318 2.142640 4.219409 4.961398 4.901877 14 H 2.811884 2.168835 3.763748 4.193639 4.674505 15 C 2.567500 1.526297 2.984204 4.048993 3.073551 16 H 2.782610 2.181821 3.137172 4.202949 2.875221 17 H 3.493498 2.142310 4.040872 5.087903 4.158966 18 H 2.907774 2.171907 2.783050 3.818858 2.863665 19 O 1.563892 2.375414 2.479337 3.093419 2.444530 20 H 2.140711 3.231791 2.900992 3.209002 2.840346 21 H 2.013238 2.210753 3.247020 3.927483 3.318294 22 O 2.338172 1.454968 3.723215 4.488870 4.115971 23 H 3.190427 2.001077 4.457899 5.311344 4.764263 6 7 8 9 10 6 H 0.000000 7 C 3.167138 0.000000 8 H 4.072612 1.087132 0.000000 9 H 3.601221 1.089988 1.779736 0.000000 10 H 3.099706 1.087811 1.769187 1.752258 0.000000 11 C 2.965092 2.990065 3.144483 4.040980 2.786784 12 H 2.391650 3.280841 3.730285 4.213194 2.838161 13 H 3.780581 4.012166 4.012209 5.079292 3.840017 14 H 3.611433 2.680319 2.619102 3.748423 2.324627 15 C 2.804625 3.927274 4.212994 4.704329 4.285560 16 H 3.232574 4.222912 4.501802 4.821218 4.791646 17 H 3.760219 4.709618 4.815817 5.580246 5.012534 18 H 2.264789 4.286830 4.783501 5.005722 4.455165 19 O 3.323579 2.454688 2.716456 2.668154 3.416564 20 H 3.894360 2.525090 2.765273 2.350077 3.565838 21 H 3.930701 2.723521 2.600778 3.159383 3.681765 22 O 4.018371 2.895953 2.530276 3.769194 3.505069 23 H 4.618014 3.842765 3.438424 4.732014 4.376015 11 12 13 14 15 11 C 0.000000 12 H 1.089401 0.000000 13 H 1.088652 1.760216 0.000000 14 H 1.086587 1.770353 1.766134 0.000000 15 C 2.515840 2.834022 2.674821 3.463510 0.000000 16 H 3.474275 3.811593 3.703847 4.317766 1.088174 17 H 2.760638 3.226935 2.471814 3.706725 1.090023 18 H 2.744552 2.629180 2.944796 3.782741 1.087242 19 O 3.763172 4.196606 4.505001 4.044270 2.933547 20 H 4.504342 4.903560 5.321237 4.620342 3.897928 21 H 3.606644 4.275545 4.187660 3.828077 2.858458 22 O 2.444634 3.388620 2.768610 2.640897 2.428897 23 H 2.790022 3.778890 2.734240 3.108469 2.485542 16 17 18 19 20 16 H 0.000000 17 H 1.767339 0.000000 18 H 1.767746 1.754733 0.000000 19 O 2.565739 3.797969 3.549683 0.000000 20 H 3.495873 4.766123 4.457308 0.971000 0.000000 21 H 2.552812 3.485011 3.715120 1.006768 1.630104 22 O 2.710674 2.656174 3.383243 2.419822 3.145036 23 H 2.779986 2.308497 3.512080 3.173366 3.946746 21 22 23 21 H 0.000000 22 O 1.679775 0.000000 23 H 2.358519 0.963165 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3423436 1.7466042 1.7294066 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.0627829744 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.0264359609 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32803. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.74D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000653 0.000015 -0.000120 Rot= 1.000000 0.000011 0.000204 0.000215 Ang= 0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6290112. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 1440. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1131 878. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 1440. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 1415 714. Error on total polarization charges = 0.00930 SCF Done: E(RB3LYP) = -388.136619016 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.16771701D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27130 -19.17923 -10.30248 -10.27855 -10.19629 Alpha occ. eigenvalues -- -10.19493 -10.18592 -10.18442 -1.16617 -1.07224 Alpha occ. eigenvalues -- -0.86529 -0.79167 -0.74155 -0.71828 -0.69999 Alpha occ. eigenvalues -- -0.64192 -0.61267 -0.55180 -0.53034 -0.50917 Alpha occ. eigenvalues -- -0.49113 -0.46996 -0.45540 -0.43319 -0.42788 Alpha occ. eigenvalues -- -0.42519 -0.41654 -0.40827 -0.39973 -0.38810 Alpha occ. eigenvalues -- -0.38143 -0.36420 -0.33331 Alpha virt. eigenvalues -- -0.01721 0.01630 0.02621 0.04686 0.06045 Alpha virt. eigenvalues -- 0.06778 0.07452 0.07633 0.08515 0.09696 Alpha virt. eigenvalues -- 0.10125 0.11141 0.11810 0.12109 0.12598 Alpha virt. eigenvalues -- 0.13647 0.14438 0.15179 0.15683 0.17473 Alpha virt. eigenvalues -- 0.18075 0.20299 0.20896 0.21873 0.22903 Alpha virt. eigenvalues -- 0.24251 0.25459 0.26012 0.27311 0.28701 Alpha virt. eigenvalues -- 0.29272 0.30938 0.32530 0.34443 0.36355 Alpha virt. eigenvalues -- 0.36588 0.37947 0.38096 0.38270 0.38842 Alpha virt. eigenvalues -- 0.39703 0.39963 0.40847 0.41344 0.41579 Alpha virt. eigenvalues -- 0.42664 0.43062 0.43578 0.43961 0.45012 Alpha virt. eigenvalues -- 0.45724 0.46006 0.46652 0.48294 0.49155 Alpha virt. eigenvalues -- 0.49951 0.50930 0.53079 0.54095 0.54919 Alpha virt. eigenvalues -- 0.57739 0.58233 0.60482 0.63070 0.64879 Alpha virt. eigenvalues -- 0.65721 0.67476 0.68331 0.70074 0.72155 Alpha virt. eigenvalues -- 0.73337 0.75805 0.78534 0.78740 0.80976 Alpha virt. eigenvalues -- 0.83296 0.83995 0.85078 0.87154 0.87810 Alpha virt. eigenvalues -- 0.88893 0.89566 0.90964 0.92720 0.93303 Alpha virt. eigenvalues -- 0.94663 0.95091 0.95908 0.97264 0.97760 Alpha virt. eigenvalues -- 0.99587 1.01707 1.02524 1.02922 1.04379 Alpha virt. eigenvalues -- 1.05465 1.07036 1.08196 1.08567 1.09844 Alpha virt. eigenvalues -- 1.10614 1.12506 1.15470 1.16353 1.17772 Alpha virt. eigenvalues -- 1.18863 1.20609 1.21139 1.21936 1.23073 Alpha virt. eigenvalues -- 1.25686 1.26323 1.27384 1.28320 1.28872 Alpha virt. eigenvalues -- 1.30407 1.31471 1.32430 1.33635 1.35568 Alpha virt. eigenvalues -- 1.37697 1.38813 1.39985 1.40340 1.42145 Alpha virt. eigenvalues -- 1.43272 1.44204 1.45931 1.46870 1.48064 Alpha virt. eigenvalues -- 1.49416 1.50594 1.51661 1.52362 1.53088 Alpha virt. eigenvalues -- 1.53323 1.55711 1.56799 1.57088 1.58412 Alpha virt. eigenvalues -- 1.59692 1.60495 1.61891 1.64617 1.66797 Alpha virt. eigenvalues -- 1.67074 1.67945 1.71127 1.74610 1.79330 Alpha virt. eigenvalues -- 1.80501 1.83285 1.83774 1.87384 1.89184 Alpha virt. eigenvalues -- 1.90351 1.92370 1.95566 1.98049 2.00562 Alpha virt. eigenvalues -- 2.03363 2.05043 2.05415 2.08385 2.10281 Alpha virt. eigenvalues -- 2.11397 2.17872 2.18315 2.20978 2.25349 Alpha virt. eigenvalues -- 2.25775 2.28775 2.29781 2.41195 2.42785 Alpha virt. eigenvalues -- 2.44777 2.46879 2.47744 2.48044 2.49860 Alpha virt. eigenvalues -- 2.51746 2.53694 2.54603 2.56699 2.60214 Alpha virt. eigenvalues -- 2.62644 2.63854 2.66379 2.67409 2.70051 Alpha virt. eigenvalues -- 2.71357 2.71992 2.73269 2.74872 2.75985 Alpha virt. eigenvalues -- 2.76706 2.77688 2.80182 2.80750 2.81808 Alpha virt. eigenvalues -- 2.83177 2.85241 2.86395 2.87716 2.88326 Alpha virt. eigenvalues -- 2.89346 2.89911 2.90604 2.91527 2.96275 Alpha virt. eigenvalues -- 2.97098 2.98104 3.00342 3.01449 3.02351 Alpha virt. eigenvalues -- 3.03315 3.03958 3.05234 3.07980 3.08545 Alpha virt. eigenvalues -- 3.09412 3.10778 3.11655 3.11843 3.14081 Alpha virt. eigenvalues -- 3.15974 3.19416 3.19689 3.21556 3.22791 Alpha virt. eigenvalues -- 3.23905 3.25677 3.26273 3.28132 3.29783 Alpha virt. eigenvalues -- 3.31235 3.31544 3.32886 3.33721 3.35894 Alpha virt. eigenvalues -- 3.36856 3.38334 3.39686 3.40258 3.40671 Alpha virt. eigenvalues -- 3.41634 3.42455 3.43896 3.44704 3.45056 Alpha virt. eigenvalues -- 3.46475 3.47407 3.49659 3.50647 3.51403 Alpha virt. eigenvalues -- 3.53918 3.54989 3.56084 3.56965 3.58447 Alpha virt. eigenvalues -- 3.59817 3.61405 3.62158 3.63311 3.66290 Alpha virt. eigenvalues -- 3.66836 3.69544 3.70485 3.72010 3.72856 Alpha virt. eigenvalues -- 3.73964 3.76493 3.77648 3.80644 3.81882 Alpha virt. eigenvalues -- 3.82307 3.83518 3.86253 3.88480 3.89779 Alpha virt. eigenvalues -- 3.91241 3.92238 3.93174 3.95164 3.95773 Alpha virt. eigenvalues -- 3.97176 3.98014 3.99222 3.99761 4.01527 Alpha virt. eigenvalues -- 4.02339 4.03704 4.04411 4.05113 4.07780 Alpha virt. eigenvalues -- 4.08772 4.09883 4.10264 4.10690 4.13127 Alpha virt. eigenvalues -- 4.13860 4.15209 4.15868 4.16478 4.17502 Alpha virt. eigenvalues -- 4.20077 4.20380 4.21282 4.21942 4.22386 Alpha virt. eigenvalues -- 4.23891 4.27273 4.28161 4.29671 4.30620 Alpha virt. eigenvalues -- 4.31770 4.33231 4.34066 4.35161 4.37160 Alpha virt. eigenvalues -- 4.37881 4.40488 4.42738 4.44473 4.46238 Alpha virt. eigenvalues -- 4.49113 4.50687 4.53361 4.55316 4.55572 Alpha virt. eigenvalues -- 4.57403 4.59569 4.59979 4.62396 4.63216 Alpha virt. eigenvalues -- 4.65221 4.66706 4.68120 4.69326 4.70713 Alpha virt. eigenvalues -- 4.72373 4.74165 4.75552 4.76423 4.77937 Alpha virt. eigenvalues -- 4.78827 4.81702 4.82720 4.83746 4.86171 Alpha virt. eigenvalues -- 4.95834 4.97385 4.98253 5.01265 5.05953 Alpha virt. eigenvalues -- 5.06800 5.08854 5.10206 5.11726 5.14120 Alpha virt. eigenvalues -- 5.16537 5.17379 5.20922 5.22675 5.23579 Alpha virt. eigenvalues -- 5.24831 5.25509 5.28268 5.29668 5.31077 Alpha virt. eigenvalues -- 5.33686 5.34600 5.35384 5.37094 5.38881 Alpha virt. eigenvalues -- 5.39592 5.40927 5.41896 5.43706 5.44831 Alpha virt. eigenvalues -- 5.47595 5.49337 5.51090 5.54164 5.57521 Alpha virt. eigenvalues -- 5.59445 5.62782 5.65029 5.65381 5.67491 Alpha virt. eigenvalues -- 5.69593 5.70911 5.72644 5.73261 5.75746 Alpha virt. eigenvalues -- 5.80185 5.90995 6.03339 6.04482 6.36385 Alpha virt. eigenvalues -- 6.49639 6.55897 6.62537 6.67438 6.68873 Alpha virt. eigenvalues -- 6.70424 6.82233 6.89659 6.90650 6.93995 Alpha virt. eigenvalues -- 7.09328 7.22158 7.27387 7.36499 7.42577 Alpha virt. eigenvalues -- 7.50289 7.78810 22.60089 22.70853 23.59695 Alpha virt. eigenvalues -- 23.62908 23.72309 23.79526 44.14876 44.33298 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166859 0.252079 0.270204 -0.032308 -0.018058 -0.057364 2 C 0.252079 4.933827 -0.033056 0.005780 -0.008932 0.012355 3 C 0.270204 -0.033056 4.880537 0.413748 0.396665 0.425535 4 H -0.032308 0.005780 0.413748 0.544592 -0.017208 -0.020431 5 H -0.018058 -0.008932 0.396665 -0.017208 0.526586 -0.014039 6 H -0.057364 0.012355 0.425535 -0.020431 -0.014039 0.549987 7 C 0.313804 -0.030691 -0.045902 -0.009686 0.005974 -0.001122 8 H -0.021375 -0.011404 0.007994 0.000327 -0.000362 -0.000226 9 H -0.028440 0.009576 -0.014318 0.002375 0.000077 0.000325 10 H -0.038548 -0.012575 0.000918 -0.001639 -0.000036 0.000030 11 C -0.052666 0.323775 -0.004688 -0.000346 0.000542 -0.000845 12 H 0.009850 -0.049219 -0.000856 0.000036 0.000069 0.000634 13 H 0.009132 -0.028857 -0.000170 0.000029 -0.000003 -0.000101 14 H -0.015905 -0.026330 0.000586 -0.000031 -0.000044 0.000157 15 C -0.040101 0.332152 -0.005276 -0.000039 0.002111 -0.009773 16 H -0.008524 -0.025639 -0.002636 -0.000078 0.000113 0.000804 17 H 0.011105 -0.036615 -0.000050 0.000019 0.000025 -0.000011 18 H -0.012841 -0.027004 -0.000857 0.000171 -0.000939 -0.000736 19 O 0.145505 0.001267 -0.011989 0.000746 -0.000736 0.002905 20 H -0.013444 -0.000925 0.003063 0.000270 -0.000374 -0.000180 21 H -0.031445 -0.027294 0.002062 -0.000425 0.000511 -0.000230 22 O -0.052815 0.194515 0.000658 -0.000155 0.000049 0.000154 23 H 0.003465 -0.021132 -0.000625 0.000023 0.000029 -0.000053 7 8 9 10 11 12 1 C 0.313804 -0.021375 -0.028440 -0.038548 -0.052666 0.009850 2 C -0.030691 -0.011404 0.009576 -0.012575 0.323775 -0.049219 3 C -0.045902 0.007994 -0.014318 0.000918 -0.004688 -0.000856 4 H -0.009686 0.000327 0.002375 -0.001639 -0.000346 0.000036 5 H 0.005974 -0.000362 0.000077 -0.000036 0.000542 0.000069 6 H -0.001122 -0.000226 0.000325 0.000030 -0.000845 0.000634 7 C 4.880218 0.405147 0.413453 0.406352 0.001905 -0.003987 8 H 0.405147 0.518354 -0.018498 -0.014752 -0.002392 0.000515 9 H 0.413453 -0.018498 0.537364 -0.017275 -0.000133 -0.000072 10 H 0.406352 -0.014752 -0.017275 0.556320 0.001720 -0.000016 11 C 0.001905 -0.002392 -0.000133 0.001720 4.880325 0.414621 12 H -0.003987 0.000515 -0.000072 -0.000016 0.414621 0.561660 13 H 0.000418 -0.000229 0.000022 0.000085 0.402874 -0.017325 14 H 0.001115 0.000850 0.000285 -0.004225 0.413980 -0.016082 15 C 0.003961 0.000266 -0.000374 -0.000141 -0.048262 -0.007987 16 H 0.000038 -0.000010 -0.000026 -0.000030 0.008662 -0.000225 17 H -0.000461 -0.000027 0.000018 -0.000005 -0.012946 0.000764 18 H 0.000459 -0.000104 -0.000009 -0.000057 -0.005508 0.000075 19 O -0.040198 -0.000232 -0.005230 0.004311 0.003180 0.000008 20 H 0.001368 -0.000539 0.003364 0.000137 -0.000379 -0.000011 21 H 0.007204 0.000386 -0.000817 0.000151 0.001364 -0.000365 22 O -0.019501 0.013727 0.000007 0.000720 -0.023835 0.004440 23 H 0.001227 -0.000715 0.000040 -0.000086 -0.000008 -0.000117 13 14 15 16 17 18 1 C 0.009132 -0.015905 -0.040101 -0.008524 0.011105 -0.012841 2 C -0.028857 -0.026330 0.332152 -0.025639 -0.036615 -0.027004 3 C -0.000170 0.000586 -0.005276 -0.002636 -0.000050 -0.000857 4 H 0.000029 -0.000031 -0.000039 -0.000078 0.000019 0.000171 5 H -0.000003 -0.000044 0.002111 0.000113 0.000025 -0.000939 6 H -0.000101 0.000157 -0.009773 0.000804 -0.000011 -0.000736 7 C 0.000418 0.001115 0.003961 0.000038 -0.000461 0.000459 8 H -0.000229 0.000850 0.000266 -0.000010 -0.000027 -0.000104 9 H 0.000022 0.000285 -0.000374 -0.000026 0.000018 -0.000009 10 H 0.000085 -0.004225 -0.000141 -0.000030 -0.000005 -0.000057 11 C 0.402874 0.413980 -0.048262 0.008662 -0.012946 -0.005508 12 H -0.017325 -0.016082 -0.007987 -0.000225 0.000764 0.000075 13 H 0.557075 -0.021732 -0.010131 0.000097 0.003351 0.000100 14 H -0.021732 0.550052 0.007528 -0.000352 -0.000049 -0.000291 15 C -0.010131 0.007528 4.875808 0.405873 0.415107 0.405236 16 H 0.000097 -0.000352 0.405873 0.534768 -0.019215 -0.015656 17 H 0.003351 -0.000049 0.415107 -0.019215 0.551299 -0.019164 18 H 0.000100 -0.000291 0.405236 -0.015656 -0.019164 0.574938 19 O -0.000146 -0.000037 -0.013746 0.007154 0.000150 0.000282 20 H 0.000022 -0.000007 0.000558 -0.000210 0.000025 -0.000041 21 H -0.000144 0.000023 0.007299 0.000058 -0.000542 0.000150 22 O -0.001388 0.001857 -0.036316 0.001610 -0.003828 0.005882 23 H 0.001898 -0.000625 -0.004652 -0.000395 0.004606 0.000384 19 20 21 22 23 1 C 0.145505 -0.013444 -0.031445 -0.052815 0.003465 2 C 0.001267 -0.000925 -0.027294 0.194515 -0.021132 3 C -0.011989 0.003063 0.002062 0.000658 -0.000625 4 H 0.000746 0.000270 -0.000425 -0.000155 0.000023 5 H -0.000736 -0.000374 0.000511 0.000049 0.000029 6 H 0.002905 -0.000180 -0.000230 0.000154 -0.000053 7 C -0.040198 0.001368 0.007204 -0.019501 0.001227 8 H -0.000232 -0.000539 0.000386 0.013727 -0.000715 9 H -0.005230 0.003364 -0.000817 0.000007 0.000040 10 H 0.004311 0.000137 0.000151 0.000720 -0.000086 11 C 0.003180 -0.000379 0.001364 -0.023835 -0.000008 12 H 0.000008 -0.000011 -0.000365 0.004440 -0.000117 13 H -0.000146 0.000022 -0.000144 -0.001388 0.001898 14 H -0.000037 -0.000007 0.000023 0.001857 -0.000625 15 C -0.013746 0.000558 0.007299 -0.036316 -0.004652 16 H 0.007154 -0.000210 0.000058 0.001610 -0.000395 17 H 0.000150 0.000025 -0.000542 -0.003828 0.004606 18 H 0.000282 -0.000041 0.000150 0.005882 0.000384 19 O 7.392330 0.336427 0.309310 -0.054866 0.001918 20 H 0.336427 0.418863 -0.013307 0.001016 0.000100 21 H 0.309310 -0.013307 0.389797 0.095157 -0.004897 22 O -0.054866 0.001016 0.095157 7.930082 0.331359 23 H 0.001918 0.000100 -0.004897 0.331359 0.463542 Mulliken charges: 1 1 C 0.241832 2 C 0.274348 3 C -0.281548 4 H 0.114230 5 H 0.127980 6 H 0.112226 7 C -0.291096 8 H 0.123299 9 H 0.118285 10 H 0.118639 11 C -0.300940 12 H 0.103590 13 H 0.105123 14 H 0.109277 15 C -0.279104 16 H 0.113820 17 H 0.106443 18 H 0.095530 19 O -0.078314 20 H 0.264206 21 H 0.265992 22 O -0.388533 23 H 0.224714 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241832 2 C 0.274348 3 C 0.072888 7 C 0.069127 11 C 0.017050 15 C 0.036690 19 O 0.451884 22 O -0.163819 Electronic spatial extent (au): = 977.8030 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8471 Y= -0.2278 Z= -0.9848 Tot= 3.9777 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.5692 YY= -37.7596 ZZ= -46.5342 XY= -3.6805 XZ= 3.5186 YZ= 1.3118 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0518 YY= 1.8614 ZZ= -6.9132 XY= -3.6805 XZ= 3.5186 YZ= 1.3118 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.5378 YYY= -3.9489 ZZZ= 13.1739 XYY= 2.1191 XXY= 7.6661 XXZ= -6.6706 XZZ= 0.5777 YZZ= 4.1389 YYZ= -5.1214 XYZ= 0.6836 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.6538 YYYY= -410.6189 ZZZZ= -348.6147 XXXY= 32.9322 XXXZ= 27.9159 YYYX= 36.8348 YYYZ= 27.5812 ZZZX= 4.7012 ZZZY= 7.5489 XXYY= -133.5165 XXZZ= -116.5244 YYZZ= -125.5854 XXYZ= 2.0384 YYXZ= 0.6490 ZZXY= 16.4186 N-N= 4.590264359609D+02 E-N=-1.810446418126D+03 KE= 3.860647610204D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.212 -0.630 109.921 1.487 2.135 106.366 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32803. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018415 0.000026776 -0.000017032 2 6 -0.000036653 -0.000020383 0.000014784 3 6 -0.000124593 0.000024924 0.000377791 4 1 -0.001228008 -0.000636909 0.000289036 5 1 0.001035365 -0.000870465 0.000137127 6 1 0.000013783 0.000959928 -0.000717603 7 6 0.000174122 0.000086589 0.000056779 8 1 0.000357191 0.000131312 0.000032547 9 1 0.000139574 0.000046520 -0.000060428 10 1 0.000132288 0.000101609 0.000243460 11 6 -0.000039467 -0.000080232 -0.000074205 12 1 0.000012380 -0.000022189 -0.000153198 13 1 -0.000065570 -0.000099904 -0.000022038 14 1 -0.000067249 -0.000169471 -0.000122945 15 6 -0.000022356 0.000069368 0.000079399 16 1 -0.000022982 0.000099901 0.000113692 17 1 -0.000031688 0.000055900 0.000155295 18 1 -0.000019804 0.000154893 0.000026187 19 8 -0.000029520 0.000119351 -0.000169204 20 1 0.000074970 0.000136481 -0.000299283 21 1 0.000044504 0.000053912 -0.000098925 22 8 -0.000086654 -0.000075894 0.000061364 23 1 -0.000191219 -0.000092017 0.000147400 ------------------------------------------------------------------- Cartesian Forces: Max 0.001228008 RMS 0.000299491 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt149 Step number 1 out of a maximum of 40 Point Number: 79 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 7.88828 # OF POINTS ALONG THE PATH = 149 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505620 0.563037 -0.010978 2 6 0 0.406566 -0.689870 -0.138083 3 6 0 -0.486834 1.238483 1.346419 4 1 0 -0.649456 2.309095 1.246127 5 1 0 -1.253272 0.825383 1.998491 6 1 0 0.476033 1.086663 1.829722 7 6 0 -0.393194 1.531276 -1.168012 8 1 0 -0.418584 1.025707 -2.130122 9 1 0 -1.198503 2.264055 -1.117606 10 1 0 0.543535 2.077676 -1.082453 11 6 0 1.850511 -0.288590 -0.405444 12 1 0 2.232119 0.346018 0.393566 13 1 0 2.468904 -1.183699 -0.444406 14 1 0 1.946186 0.239451 -1.350263 15 6 0 0.305755 -1.621135 1.066809 16 1 0 -0.725313 -1.884337 1.294307 17 1 0 0.856131 -2.536745 0.850299 18 1 0 0.754223 -1.173105 1.950142 19 8 0 -1.901043 -0.125320 -0.163988 20 1 0 -2.586483 0.472593 -0.503793 21 1 0 -1.684660 -0.844986 -0.834484 22 8 0 -0.157522 -1.354853 -1.302907 23 1 0 0.120523 -2.276797 -1.323346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554997 0.000000 3 C 1.516280 2.592384 0.000000 4 H 2.156321 3.467710 1.087526 0.000000 5 H 2.160040 3.100968 1.087786 1.769759 0.000000 6 H 2.150813 2.652009 1.088000 1.761150 1.757056 7 C 1.512895 2.575628 2.533151 2.549263 3.356301 8 H 2.170808 2.755412 3.483714 3.619315 4.216904 9 H 2.144335 3.501626 2.762189 2.427080 3.432614 10 H 2.131412 2.927441 2.768632 2.626608 3.780075 11 C 2.536183 1.522329 3.296082 3.965538 4.080847 12 H 2.775962 2.165262 3.016145 3.589430 3.866979 13 H 3.476598 2.142647 4.220238 4.978120 4.884542 14 H 2.812427 2.168744 3.766928 4.214502 4.668405 15 C 2.567209 1.526165 2.980570 4.048616 3.046973 16 H 2.782386 2.181660 3.132346 4.194394 2.849069 17 H 3.493538 2.142417 4.037578 5.089758 4.131807 18 H 2.906438 2.171420 2.778572 3.819904 2.833078 19 O 1.563475 2.375804 2.478159 3.079167 2.449440 20 H 2.140336 3.231626 2.901447 3.191713 2.857155 21 H 2.012667 2.209584 3.245299 3.917756 3.316922 22 O 2.338495 1.455065 3.721931 4.490445 4.105281 23 H 3.190458 2.001251 4.455752 5.312764 4.748203 6 7 8 9 10 6 H 0.000000 7 C 3.152720 0.000000 8 H 4.060100 1.087152 0.000000 9 H 3.588463 1.089967 1.779597 0.000000 10 H 3.076918 1.087813 1.769159 1.752333 0.000000 11 C 2.962512 2.987915 3.138580 4.039759 2.786708 12 H 2.386407 3.276527 3.722526 4.210899 2.833476 13 H 3.781234 4.010773 4.007580 5.078393 3.840666 14 H 3.604361 2.678568 2.611229 3.747295 2.327707 15 C 2.818368 3.926913 4.213170 4.704164 4.284515 16 H 3.249113 4.223710 4.504348 4.821865 4.791295 17 H 3.772642 4.709902 4.816520 5.580488 5.012597 18 H 2.280009 4.284054 4.781088 5.003827 4.450685 19 O 3.330806 2.454787 2.718130 2.666845 3.416538 20 H 3.898894 2.524383 2.765983 2.347890 3.564850 21 H 3.936731 2.725022 2.604058 3.159531 3.683517 22 O 4.021910 2.898875 2.533674 3.770209 3.510319 23 H 4.623969 3.845706 3.442100 4.733021 4.381599 11 12 13 14 15 11 C 0.000000 12 H 1.089389 0.000000 13 H 1.088645 1.760198 0.000000 14 H 1.086584 1.770325 1.766117 0.000000 15 C 2.515845 2.834399 2.674758 3.463384 0.000000 16 H 3.474252 3.812114 3.703652 4.317538 1.088178 17 H 2.760413 3.226804 2.471443 3.706475 1.090014 18 H 2.744631 2.629608 2.945183 3.782693 1.087258 19 O 3.762860 4.197148 4.505023 4.042459 2.936372 20 H 4.502887 4.903080 5.320128 4.616921 3.900709 21 H 3.604315 4.274079 4.185568 3.824275 2.859908 22 O 2.444290 3.388416 2.768471 2.640007 2.429215 23 H 2.790765 3.779654 2.735378 3.108903 2.485366 16 17 18 19 20 16 H 0.000000 17 H 1.767411 0.000000 18 H 1.767766 1.754866 0.000000 19 O 2.569650 3.800757 3.552159 0.000000 20 H 3.500320 4.768781 4.459870 0.970977 0.000000 21 H 2.555846 3.486569 3.716175 1.007127 1.630538 22 O 2.710768 2.657190 3.383288 2.418420 3.142928 23 H 2.778772 2.309421 3.512184 3.171702 3.944451 21 22 23 21 H 0.000000 22 O 1.676764 0.000000 23 H 2.355367 0.963175 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3426185 1.7465970 1.7298992 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.0918183648 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.0554619273 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.75D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000644 0.000010 -0.000103 Rot= 1.000000 -0.000001 0.000208 0.000216 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1431. Iteration 1 A*A^-1 deviation from orthogonality is 1.86D-15 for 923 170. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1431. Iteration 1 A^-1*A deviation from orthogonality is 1.59D-15 for 1437 1023. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.136855014 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.17494714D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.56D-02 5.59D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 9.18D-03 1.15D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 1.01D-04 1.07D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.24D-07 8.20D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 8.17D-10 2.28D-06. 45 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 8.18D-13 8.17D-08. 7 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 9.03D-16 3.77D-09. InvSVY: IOpt=1 It= 1 EMax= 3.05D-16 Solved reduced A of dimension 382 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27119 -19.17939 -10.30239 -10.27858 -10.19629 Alpha occ. eigenvalues -- -10.19493 -10.18592 -10.18442 -1.16611 -1.07234 Alpha occ. eigenvalues -- -0.86536 -0.79166 -0.74165 -0.71821 -0.70005 Alpha occ. eigenvalues -- -0.64180 -0.61270 -0.55187 -0.53039 -0.50913 Alpha occ. eigenvalues -- -0.49096 -0.47002 -0.45554 -0.43331 -0.42801 Alpha occ. eigenvalues -- -0.42501 -0.41653 -0.40819 -0.39980 -0.38822 Alpha occ. eigenvalues -- -0.38140 -0.36424 -0.33344 Alpha virt. eigenvalues -- -0.01715 0.01655 0.02622 0.04683 0.06042 Alpha virt. eigenvalues -- 0.06801 0.07434 0.07660 0.08538 0.09700 Alpha virt. eigenvalues -- 0.10103 0.11172 0.11808 0.12101 0.12577 Alpha virt. eigenvalues -- 0.13652 0.14456 0.15213 0.15679 0.17465 Alpha virt. eigenvalues -- 0.18120 0.20249 0.20897 0.21746 0.22947 Alpha virt. eigenvalues -- 0.24239 0.25442 0.26007 0.27384 0.28703 Alpha virt. eigenvalues -- 0.29203 0.30979 0.32519 0.34437 0.36379 Alpha virt. eigenvalues -- 0.36590 0.37943 0.38160 0.38254 0.38847 Alpha virt. eigenvalues -- 0.39728 0.39996 0.40892 0.41317 0.41545 Alpha virt. eigenvalues -- 0.42648 0.43076 0.43556 0.43942 0.45026 Alpha virt. eigenvalues -- 0.45719 0.46023 0.46624 0.48308 0.49110 Alpha virt. eigenvalues -- 0.49949 0.50984 0.53087 0.54033 0.54940 Alpha virt. eigenvalues -- 0.57699 0.58327 0.60440 0.63041 0.64792 Alpha virt. eigenvalues -- 0.65731 0.67426 0.68263 0.70076 0.72366 Alpha virt. eigenvalues -- 0.73491 0.75843 0.78525 0.78717 0.80978 Alpha virt. eigenvalues -- 0.83218 0.83970 0.84976 0.87085 0.87746 Alpha virt. eigenvalues -- 0.88796 0.89628 0.90926 0.92633 0.93359 Alpha virt. eigenvalues -- 0.94671 0.95234 0.95837 0.97352 0.97754 Alpha virt. eigenvalues -- 0.99633 1.01751 1.02566 1.02877 1.04412 Alpha virt. eigenvalues -- 1.05641 1.07077 1.08154 1.08467 1.09963 Alpha virt. eigenvalues -- 1.10726 1.12554 1.15553 1.16346 1.17946 Alpha virt. eigenvalues -- 1.18815 1.20599 1.21144 1.21990 1.23165 Alpha virt. eigenvalues -- 1.25728 1.26257 1.27143 1.28324 1.28921 Alpha virt. eigenvalues -- 1.30406 1.31369 1.32419 1.33679 1.35384 Alpha virt. eigenvalues -- 1.37785 1.38758 1.40016 1.40433 1.42384 Alpha virt. eigenvalues -- 1.43255 1.44193 1.45767 1.46917 1.48040 Alpha virt. eigenvalues -- 1.49381 1.50670 1.51663 1.52399 1.53106 Alpha virt. eigenvalues -- 1.53434 1.55740 1.56885 1.57110 1.58239 Alpha virt. eigenvalues -- 1.59808 1.60446 1.61968 1.64519 1.66749 Alpha virt. eigenvalues -- 1.67184 1.67990 1.71172 1.74626 1.79387 Alpha virt. eigenvalues -- 1.80519 1.83326 1.83649 1.87476 1.89211 Alpha virt. eigenvalues -- 1.90395 1.92270 1.95698 1.98117 2.00578 Alpha virt. eigenvalues -- 2.03319 2.04959 2.05443 2.08391 2.10450 Alpha virt. eigenvalues -- 2.11228 2.17756 2.18385 2.21074 2.25420 Alpha virt. eigenvalues -- 2.25750 2.28862 2.29860 2.41220 2.42864 Alpha virt. eigenvalues -- 2.44646 2.46898 2.47704 2.48086 2.49816 Alpha virt. eigenvalues -- 2.51761 2.53670 2.54629 2.56939 2.60083 Alpha virt. eigenvalues -- 2.62774 2.63811 2.66236 2.67475 2.69972 Alpha virt. eigenvalues -- 2.71373 2.72024 2.73157 2.74841 2.75954 Alpha virt. eigenvalues -- 2.76650 2.77674 2.80081 2.80802 2.81621 Alpha virt. eigenvalues -- 2.83253 2.85336 2.86261 2.87664 2.88247 Alpha virt. eigenvalues -- 2.89258 2.89854 2.90519 2.91564 2.96392 Alpha virt. eigenvalues -- 2.96909 2.98193 3.00290 3.01494 3.02384 Alpha virt. eigenvalues -- 3.03365 3.03960 3.05271 3.08036 3.08573 Alpha virt. eigenvalues -- 3.09294 3.10671 3.11685 3.11940 3.13969 Alpha virt. eigenvalues -- 3.16044 3.19274 3.19592 3.21636 3.22837 Alpha virt. eigenvalues -- 3.23919 3.25629 3.26222 3.28094 3.29789 Alpha virt. eigenvalues -- 3.31229 3.31472 3.32976 3.33840 3.35959 Alpha virt. eigenvalues -- 3.36950 3.38395 3.39694 3.40317 3.40739 Alpha virt. eigenvalues -- 3.41609 3.42626 3.43879 3.44711 3.45075 Alpha virt. eigenvalues -- 3.46510 3.47399 3.49780 3.50663 3.51591 Alpha virt. eigenvalues -- 3.54053 3.55051 3.56043 3.56915 3.58469 Alpha virt. eigenvalues -- 3.59785 3.61415 3.62270 3.63158 3.66280 Alpha virt. eigenvalues -- 3.66837 3.69520 3.70477 3.71952 3.72788 Alpha virt. eigenvalues -- 3.73957 3.76558 3.77692 3.80579 3.81644 Alpha virt. eigenvalues -- 3.82266 3.83402 3.86249 3.88459 3.89889 Alpha virt. eigenvalues -- 3.91152 3.92173 3.93242 3.95085 3.95799 Alpha virt. eigenvalues -- 3.97240 3.98129 3.99376 3.99647 4.01497 Alpha virt. eigenvalues -- 4.02362 4.03863 4.04439 4.05085 4.07666 Alpha virt. eigenvalues -- 4.08941 4.09937 4.10489 4.10805 4.13083 Alpha virt. eigenvalues -- 4.14030 4.15229 4.16069 4.16493 4.17559 Alpha virt. eigenvalues -- 4.19963 4.20316 4.21383 4.21972 4.22449 Alpha virt. eigenvalues -- 4.23859 4.27372 4.28068 4.29732 4.30702 Alpha virt. eigenvalues -- 4.31960 4.33246 4.34066 4.35136 4.37239 Alpha virt. eigenvalues -- 4.37929 4.40306 4.42694 4.44479 4.46105 Alpha virt. eigenvalues -- 4.49138 4.50913 4.53550 4.55166 4.55375 Alpha virt. eigenvalues -- 4.57335 4.59471 4.59920 4.62427 4.63290 Alpha virt. eigenvalues -- 4.65093 4.66686 4.68182 4.69414 4.70773 Alpha virt. eigenvalues -- 4.72325 4.74227 4.75511 4.76513 4.77852 Alpha virt. eigenvalues -- 4.78756 4.81803 4.82686 4.83669 4.86198 Alpha virt. eigenvalues -- 4.95831 4.97377 4.98039 5.01209 5.05837 Alpha virt. eigenvalues -- 5.06740 5.08810 5.10111 5.11605 5.14135 Alpha virt. eigenvalues -- 5.16512 5.17405 5.20999 5.22658 5.23583 Alpha virt. eigenvalues -- 5.24690 5.25542 5.28202 5.29652 5.31318 Alpha virt. eigenvalues -- 5.33687 5.34530 5.35365 5.37079 5.38912 Alpha virt. eigenvalues -- 5.39674 5.40777 5.41665 5.43694 5.44721 Alpha virt. eigenvalues -- 5.47590 5.49150 5.51007 5.54172 5.57552 Alpha virt. eigenvalues -- 5.59443 5.62767 5.65023 5.65389 5.67677 Alpha virt. eigenvalues -- 5.69490 5.71069 5.72554 5.73201 5.75623 Alpha virt. eigenvalues -- 5.80208 5.90977 6.03372 6.04452 6.36355 Alpha virt. eigenvalues -- 6.49645 6.55923 6.62503 6.67410 6.68890 Alpha virt. eigenvalues -- 6.70474 6.82276 6.89684 6.90721 6.93942 Alpha virt. eigenvalues -- 7.09414 7.22283 7.27368 7.36485 7.42544 Alpha virt. eigenvalues -- 7.50283 7.78750 22.60100 22.70863 23.59692 Alpha virt. eigenvalues -- 23.63093 23.72297 23.79735 44.14923 44.33303 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167608 0.251048 0.271204 -0.031895 -0.017715 -0.057447 2 C 0.251048 4.936009 -0.033587 0.006007 -0.009746 0.012392 3 C 0.271204 -0.033587 4.880027 0.413241 0.397111 0.425373 4 H -0.031895 0.006007 0.413241 0.544573 -0.017382 -0.020286 5 H -0.017715 -0.009746 0.397111 -0.017382 0.526730 -0.013982 6 H -0.057447 0.012392 0.425373 -0.020286 -0.013982 0.549649 7 C 0.313454 -0.030943 -0.046206 -0.009609 0.006102 -0.001450 8 H -0.021406 -0.011176 0.007978 0.000317 -0.000358 -0.000225 9 H -0.028389 0.009575 -0.014410 0.002485 0.000063 0.000341 10 H -0.038367 -0.012693 0.000997 -0.001592 -0.000045 0.000038 11 C -0.052394 0.323477 -0.004841 -0.000356 0.000561 -0.000693 12 H 0.010061 -0.049377 -0.000884 0.000038 0.000071 0.000675 13 H 0.009107 -0.028832 -0.000161 0.000029 -0.000004 -0.000102 14 H -0.016063 -0.026149 0.000601 -0.000031 -0.000043 0.000153 15 C -0.040283 0.331744 -0.004807 -0.000054 0.002286 -0.009791 16 H -0.008249 -0.025947 -0.002865 -0.000083 0.000121 0.000827 17 H 0.011095 -0.036488 -0.000065 0.000020 0.000029 -0.000021 18 H -0.013179 -0.026768 -0.000545 0.000170 -0.001076 -0.000755 19 O 0.145541 0.001527 -0.011727 0.000596 -0.000772 0.002961 20 H -0.013371 -0.000951 0.003021 0.000293 -0.000392 -0.000177 21 H -0.031522 -0.027257 0.002006 -0.000424 0.000513 -0.000234 22 O -0.052551 0.194262 0.000694 -0.000157 0.000051 0.000150 23 H 0.003450 -0.021098 -0.000627 0.000024 0.000028 -0.000052 7 8 9 10 11 12 1 C 0.313454 -0.021406 -0.028389 -0.038367 -0.052394 0.010061 2 C -0.030943 -0.011176 0.009575 -0.012693 0.323477 -0.049377 3 C -0.046206 0.007978 -0.014410 0.000997 -0.004841 -0.000884 4 H -0.009609 0.000317 0.002485 -0.001592 -0.000356 0.000038 5 H 0.006102 -0.000358 0.000063 -0.000045 0.000561 0.000071 6 H -0.001450 -0.000225 0.000341 0.000038 -0.000693 0.000675 7 C 4.880062 0.405095 0.413417 0.406276 0.001934 -0.004087 8 H 0.405095 0.518386 -0.018544 -0.014751 -0.002500 0.000530 9 H 0.413417 -0.018544 0.537725 -0.017204 -0.000131 -0.000073 10 H 0.406276 -0.014751 -0.017204 0.556133 0.001798 -0.000025 11 C 0.001934 -0.002500 -0.000131 0.001798 4.880290 0.414680 12 H -0.004087 0.000530 -0.000073 -0.000025 0.414680 0.561657 13 H 0.000420 -0.000229 0.000022 0.000085 0.402875 -0.017327 14 H 0.001176 0.000842 0.000286 -0.004231 0.413932 -0.016095 15 C 0.004019 0.000259 -0.000374 -0.000146 -0.048260 -0.007949 16 H 0.000027 -0.000010 -0.000025 -0.000029 0.008673 -0.000228 17 H -0.000458 -0.000027 0.000018 -0.000005 -0.012970 0.000763 18 H 0.000460 -0.000104 -0.000009 -0.000058 -0.005526 0.000083 19 O -0.040178 -0.000227 -0.005224 0.004301 0.003184 0.000008 20 H 0.001370 -0.000544 0.003378 0.000138 -0.000380 -0.000011 21 H 0.007282 0.000380 -0.000819 0.000144 0.001371 -0.000365 22 O -0.019389 0.013677 -0.000001 0.000719 -0.023742 0.004440 23 H 0.001215 -0.000711 0.000040 -0.000085 -0.000015 -0.000117 13 14 15 16 17 18 1 C 0.009107 -0.016063 -0.040283 -0.008249 0.011095 -0.013179 2 C -0.028832 -0.026149 0.331744 -0.025947 -0.036488 -0.026768 3 C -0.000161 0.000601 -0.004807 -0.002865 -0.000065 -0.000545 4 H 0.000029 -0.000031 -0.000054 -0.000083 0.000020 0.000170 5 H -0.000004 -0.000043 0.002286 0.000121 0.000029 -0.001076 6 H -0.000102 0.000153 -0.009791 0.000827 -0.000021 -0.000755 7 C 0.000420 0.001176 0.004019 0.000027 -0.000458 0.000460 8 H -0.000229 0.000842 0.000259 -0.000010 -0.000027 -0.000104 9 H 0.000022 0.000286 -0.000374 -0.000025 0.000018 -0.000009 10 H 0.000085 -0.004231 -0.000146 -0.000029 -0.000005 -0.000058 11 C 0.402875 0.413932 -0.048260 0.008673 -0.012970 -0.005526 12 H -0.017327 -0.016095 -0.007949 -0.000228 0.000763 0.000083 13 H 0.557074 -0.021720 -0.010127 0.000097 0.003351 0.000107 14 H -0.021720 0.550059 0.007518 -0.000352 -0.000050 -0.000288 15 C -0.010127 0.007518 4.876626 0.406109 0.415041 0.405080 16 H 0.000097 -0.000352 0.406109 0.534539 -0.019195 -0.015690 17 H 0.003351 -0.000050 0.415041 -0.019195 0.551062 -0.019072 18 H 0.000107 -0.000288 0.405080 -0.015690 -0.019072 0.574666 19 O -0.000146 -0.000035 -0.013838 0.007147 0.000141 0.000289 20 H 0.000022 -0.000007 0.000561 -0.000212 0.000026 -0.000040 21 H -0.000146 0.000025 0.007328 0.000073 -0.000540 0.000145 22 O -0.001387 0.001835 -0.036398 0.001624 -0.003812 0.005877 23 H 0.001890 -0.000622 -0.004614 -0.000395 0.004602 0.000384 19 20 21 22 23 1 C 0.145541 -0.013371 -0.031522 -0.052551 0.003450 2 C 0.001527 -0.000951 -0.027257 0.194262 -0.021098 3 C -0.011727 0.003021 0.002006 0.000694 -0.000627 4 H 0.000596 0.000293 -0.000424 -0.000157 0.000024 5 H -0.000772 -0.000392 0.000513 0.000051 0.000028 6 H 0.002961 -0.000177 -0.000234 0.000150 -0.000052 7 C -0.040178 0.001370 0.007282 -0.019389 0.001215 8 H -0.000227 -0.000544 0.000380 0.013677 -0.000711 9 H -0.005224 0.003378 -0.000819 -0.000001 0.000040 10 H 0.004301 0.000138 0.000144 0.000719 -0.000085 11 C 0.003184 -0.000380 0.001371 -0.023742 -0.000015 12 H 0.000008 -0.000011 -0.000365 0.004440 -0.000117 13 H -0.000146 0.000022 -0.000146 -0.001387 0.001890 14 H -0.000035 -0.000007 0.000025 0.001835 -0.000622 15 C -0.013838 0.000561 0.007328 -0.036398 -0.004614 16 H 0.007147 -0.000212 0.000073 0.001624 -0.000395 17 H 0.000141 0.000026 -0.000540 -0.003812 0.004602 18 H 0.000289 -0.000040 0.000145 0.005877 0.000384 19 O 7.392573 0.336484 0.309207 -0.055163 0.001932 20 H 0.336484 0.418858 -0.013334 0.001045 0.000100 21 H 0.309207 -0.013334 0.389408 0.095621 -0.004930 22 O -0.055163 0.001045 0.095621 7.929188 0.331410 23 H 0.001932 0.000100 -0.004930 0.331410 0.463362 Mulliken charges: 1 1 C 0.240263 2 C 0.274972 3 C -0.281527 4 H 0.114075 5 H 0.127850 6 H 0.112658 7 C -0.289991 8 H 0.123349 9 H 0.117853 10 H 0.118601 11 C -0.300966 12 H 0.103531 13 H 0.105102 14 H 0.109260 15 C -0.279930 16 H 0.114041 17 H 0.106557 18 H 0.095851 19 O -0.078580 20 H 0.264124 21 H 0.266069 22 O -0.387993 23 H 0.224831 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.240263 2 C 0.274972 3 C 0.073056 7 C 0.069812 11 C 0.016928 15 C 0.036519 19 O 0.451612 22 O -0.163163 APT charges: 1 1 C 0.244166 2 C 0.180090 3 C -1.066410 4 H 0.464849 5 H 0.393613 6 H 0.265927 7 C -1.099240 8 H 0.346341 9 H 0.471247 10 H 0.320499 11 C -1.047031 12 H 0.278730 13 H 0.463255 14 H 0.326667 15 C -1.071353 16 H 0.327494 17 H 0.458111 18 H 0.303699 19 O -0.601036 20 H 0.739473 21 H 0.400785 22 O -0.764365 23 H 0.664488 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.244166 2 C 0.180090 3 C 0.057979 7 C 0.038847 11 C 0.021621 15 C 0.017951 19 O 0.539223 22 O -0.099877 Electronic spatial extent (au): = 977.6907 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8385 Y= -0.2278 Z= -0.9940 Tot= 3.9717 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6119 YY= -37.7410 ZZ= -46.5203 XY= -3.6750 XZ= 3.5540 YZ= 1.2911 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.0125 YY= 1.8834 ZZ= -6.8959 XY= -3.6750 XZ= 3.5540 YZ= 1.2911 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.3246 YYY= -4.0140 ZZZ= 13.1587 XYY= 2.0652 XXY= 7.7231 XXZ= -6.7546 XZZ= 0.5458 YZZ= 4.1482 YYZ= -5.1079 XYZ= 0.7241 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -312.9466 YYYY= -410.4170 ZZZZ= -348.6835 XXXY= 32.8839 XXXZ= 28.3097 YYYX= 36.7175 YYYZ= 27.6732 ZZZX= 4.7500 ZZZY= 7.5238 XXYY= -133.3597 XXZZ= -116.4566 YYZZ= -125.6234 XXYZ= 1.9702 YYXZ= 0.7426 ZZXY= 16.4953 N-N= 4.590554619273D+02 E-N=-1.810503284657D+03 KE= 3.860650932060D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.222 -0.638 109.927 1.507 2.134 106.356 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15755 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000016408 0.000026783 -0.000018188 2 6 -0.000036118 -0.000020866 0.000013608 3 6 -0.000108539 0.000024537 0.000379792 4 1 -0.001245906 -0.000670434 0.000299095 5 1 0.001063582 -0.000857966 0.000131755 6 1 -0.000023015 0.000995512 -0.000732991 7 6 0.000175699 0.000087318 0.000058461 8 1 0.000360487 0.000132085 0.000035596 9 1 0.000140813 0.000049386 -0.000060526 10 1 0.000134449 0.000102902 0.000246243 11 6 -0.000038524 -0.000082735 -0.000071345 12 1 0.000013780 -0.000030123 -0.000148875 13 1 -0.000066969 -0.000103793 -0.000023012 14 1 -0.000064493 -0.000168815 -0.000118761 15 6 -0.000023724 0.000064074 0.000077167 16 1 -0.000025555 0.000093393 0.000108351 17 1 -0.000033097 0.000054040 0.000153596 18 1 -0.000023100 0.000150109 0.000027680 19 8 -0.000025457 0.000119279 -0.000165204 20 1 0.000078300 0.000142161 -0.000298986 21 1 0.000040675 0.000056380 -0.000098799 22 8 -0.000086476 -0.000073806 0.000060265 23 1 -0.000190406 -0.000089422 0.000145078 ------------------------------------------------------------------- Cartesian Forces: Max 0.001245906 RMS 0.000304726 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt150 Step number 1 out of a maximum of 40 Point Number: 80 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 7.98810 # OF POINTS ALONG THE PATH = 150 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505817 0.563425 -0.011298 2 6 0 0.405679 -0.690280 -0.137736 3 6 0 -0.488986 1.236183 1.346835 4 1 0 -0.678525 2.302539 1.251361 5 1 0 -1.236538 0.802562 2.006809 6 1 0 0.483455 1.107124 1.817046 7 6 0 -0.389380 1.533121 -1.166670 8 1 0 -0.410635 1.028554 -2.129422 9 1 0 -1.195452 2.265207 -1.118881 10 1 0 0.546646 2.080058 -1.076947 11 6 0 1.849664 -0.290458 -0.407027 12 1 0 2.232484 0.345359 0.390412 13 1 0 2.467418 -1.186043 -0.444942 14 1 0 1.944786 0.235766 -1.352908 15 6 0 0.305143 -1.619645 1.068497 16 1 0 -0.725910 -1.882345 1.296663 17 1 0 0.855474 -2.535645 0.853611 18 1 0 0.753731 -1.169739 1.950834 19 8 0 -1.901525 -0.122685 -0.167536 20 1 0 -2.584871 0.475867 -0.510361 21 1 0 -1.683720 -0.843737 -0.836592 22 8 0 -0.159492 -1.356273 -1.301578 23 1 0 0.116370 -2.278916 -1.320171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555181 0.000000 3 C 1.515721 2.591454 0.000000 4 H 2.156074 3.473047 1.087269 0.000000 5 H 2.159606 3.086184 1.087395 1.769749 0.000000 6 H 2.148746 2.656668 1.087840 1.760458 1.757027 7 C 1.512862 2.575720 2.532942 2.553915 3.364872 8 H 2.170680 2.754555 3.483333 3.622775 4.223932 9 H 2.144388 3.501596 2.763646 2.426243 3.451226 10 H 2.131540 2.928611 2.767558 2.640371 3.784349 11 C 2.536534 1.522323 3.297870 3.983167 4.067670 12 H 2.776187 2.165341 3.019057 3.611891 3.854333 13 H 3.476897 2.142644 4.221134 4.994457 4.866717 14 H 2.812957 2.168652 3.769972 4.235035 4.661521 15 C 2.566984 1.526049 2.977224 4.047785 3.020645 16 H 2.782264 2.181517 3.127917 4.185397 2.823787 17 H 3.493625 2.142535 4.034542 5.091108 4.104876 18 H 2.905216 2.170978 2.774458 3.820645 2.802548 19 O 1.563060 2.376183 2.476914 3.064426 2.454805 20 H 2.139906 3.231430 2.901722 3.174043 2.874174 21 H 2.012131 2.208515 3.243579 3.907559 3.315902 22 O 2.338804 1.455161 3.720683 4.491525 4.094634 23 H 3.190481 2.001404 4.453683 5.313602 4.732301 6 7 8 9 10 6 H 0.000000 7 C 3.137814 0.000000 8 H 4.047244 1.087167 0.000000 9 H 3.574850 1.089948 1.779450 0.000000 10 H 3.053816 1.087812 1.769111 1.752411 0.000000 11 C 2.960788 2.985936 3.132952 4.038674 2.786753 12 H 2.382157 3.272530 3.715158 4.208863 2.829200 13 H 3.783031 4.009494 4.003137 5.077592 3.841382 14 H 3.597689 2.676965 2.603746 3.746264 2.330743 15 C 2.833265 3.926610 4.213310 4.704092 4.283580 16 H 3.266541 4.224532 4.506749 4.822604 4.791040 17 H 3.786340 4.710207 4.817160 5.580789 5.012698 18 H 2.296749 4.281470 4.778779 5.002131 4.446518 19 O 3.337533 2.454902 2.719761 2.665638 3.416525 20 H 3.902555 2.523630 2.766609 2.345745 3.563825 21 H 3.942627 2.726486 2.607226 3.159688 3.685225 22 O 4.025857 2.901663 2.536888 3.771169 3.515318 23 H 4.630567 3.848503 3.445575 4.733968 4.386907 11 12 13 14 15 11 C 0.000000 12 H 1.089368 0.000000 13 H 1.088637 1.760172 0.000000 14 H 1.086578 1.770296 1.766094 0.000000 15 C 2.515841 2.834728 2.674686 3.463262 0.000000 16 H 3.474226 3.812617 3.703427 4.317319 1.088182 17 H 2.760160 3.226591 2.471038 3.706217 1.089998 18 H 2.744761 2.630047 2.945630 3.782694 1.087274 19 O 3.762568 4.197666 4.505036 4.040755 2.939056 20 H 4.501448 4.902584 5.319009 4.613602 3.903350 21 H 3.602145 4.272721 4.183601 3.820729 2.861289 22 O 2.443950 3.388205 2.768295 2.639168 2.429507 23 H 2.791434 3.780324 2.736389 3.109309 2.485157 16 17 18 19 20 16 H 0.000000 17 H 1.767448 0.000000 18 H 1.767791 1.754978 0.000000 19 O 2.573393 3.803441 3.554461 0.000000 20 H 3.504602 4.771331 4.462260 0.970956 0.000000 21 H 2.558688 3.488101 3.717148 1.007468 1.630906 22 O 2.710801 2.658179 3.383335 2.417121 3.140896 23 H 2.777503 2.310306 3.512261 3.170143 3.942250 21 22 23 21 H 0.000000 22 O 1.673971 0.000000 23 H 2.352427 0.963180 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3429635 1.7465546 1.7303473 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.1228220171 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.0864565308 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32808. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.77D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000607 0.000011 -0.000067 Rot= 1.000000 -0.000012 0.000209 0.000215 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6238092. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1409 777. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 1.28D-15 for 1301 191. Error on total polarization charges = 0.00929 SCF Done: E(RB3LYP) = -388.137094898 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21155110D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27109 -19.17955 -10.30230 -10.27861 -10.19629 Alpha occ. eigenvalues -- -10.19484 -10.18593 -10.18441 -1.16606 -1.07243 Alpha occ. eigenvalues -- -0.86543 -0.79166 -0.74177 -0.71815 -0.70010 Alpha occ. eigenvalues -- -0.64170 -0.61274 -0.55194 -0.53044 -0.50909 Alpha occ. eigenvalues -- -0.49081 -0.47009 -0.45568 -0.43347 -0.42816 Alpha occ. eigenvalues -- -0.42485 -0.41654 -0.40810 -0.39989 -0.38834 Alpha occ. eigenvalues -- -0.38137 -0.36429 -0.33357 Alpha virt. eigenvalues -- -0.01708 0.01681 0.02623 0.04681 0.06039 Alpha virt. eigenvalues -- 0.06822 0.07418 0.07692 0.08564 0.09704 Alpha virt. eigenvalues -- 0.10083 0.11205 0.11808 0.12095 0.12558 Alpha virt. eigenvalues -- 0.13658 0.14473 0.15246 0.15674 0.17456 Alpha virt. eigenvalues -- 0.18161 0.20190 0.20893 0.21632 0.22995 Alpha virt. eigenvalues -- 0.24228 0.25423 0.26002 0.27456 0.28706 Alpha virt. eigenvalues -- 0.29132 0.31025 0.32507 0.34436 0.36402 Alpha virt. eigenvalues -- 0.36593 0.37929 0.38215 0.38238 0.38863 Alpha virt. eigenvalues -- 0.39759 0.40037 0.40938 0.41289 0.41513 Alpha virt. eigenvalues -- 0.42633 0.43097 0.43532 0.43930 0.45041 Alpha virt. eigenvalues -- 0.45716 0.46041 0.46602 0.48321 0.49073 Alpha virt. eigenvalues -- 0.49947 0.51046 0.53092 0.53977 0.54964 Alpha virt. eigenvalues -- 0.57651 0.58419 0.60397 0.63020 0.64726 Alpha virt. eigenvalues -- 0.65747 0.67368 0.68194 0.70093 0.72461 Alpha virt. eigenvalues -- 0.73706 0.75905 0.78480 0.78747 0.80975 Alpha virt. eigenvalues -- 0.83128 0.83944 0.84889 0.86996 0.87693 Alpha virt. eigenvalues -- 0.88707 0.89694 0.90900 0.92529 0.93417 Alpha virt. eigenvalues -- 0.94697 0.95383 0.95802 0.97402 0.97791 Alpha virt. eigenvalues -- 0.99688 1.01788 1.02622 1.02845 1.04443 Alpha virt. eigenvalues -- 1.05819 1.07114 1.08080 1.08408 1.10070 Alpha virt. eigenvalues -- 1.10849 1.12617 1.15607 1.16355 1.18092 Alpha virt. eigenvalues -- 1.18767 1.20549 1.21176 1.22053 1.23288 Alpha virt. eigenvalues -- 1.25740 1.26211 1.26907 1.28304 1.29000 Alpha virt. eigenvalues -- 1.30393 1.31276 1.32409 1.33725 1.35226 Alpha virt. eigenvalues -- 1.37847 1.38704 1.40070 1.40539 1.42605 Alpha virt. eigenvalues -- 1.43283 1.44186 1.45603 1.46982 1.48040 Alpha virt. eigenvalues -- 1.49347 1.50743 1.51674 1.52428 1.53084 Alpha virt. eigenvalues -- 1.53563 1.55791 1.56935 1.57131 1.58113 Alpha virt. eigenvalues -- 1.59878 1.60449 1.62022 1.64399 1.66707 Alpha virt. eigenvalues -- 1.67290 1.68039 1.71222 1.74647 1.79459 Alpha virt. eigenvalues -- 1.80548 1.83305 1.83595 1.87560 1.89253 Alpha virt. eigenvalues -- 1.90429 1.92176 1.95819 1.98200 2.00587 Alpha virt. eigenvalues -- 2.03282 2.04859 2.05479 2.08386 2.10600 Alpha virt. eigenvalues -- 2.11063 2.17642 2.18455 2.21178 2.25374 Alpha virt. eigenvalues -- 2.25840 2.28949 2.29932 2.41249 2.42944 Alpha virt. eigenvalues -- 2.44512 2.46917 2.47664 2.48135 2.49786 Alpha virt. eigenvalues -- 2.51761 2.53650 2.54660 2.57147 2.59922 Alpha virt. eigenvalues -- 2.62714 2.63926 2.66065 2.67544 2.69846 Alpha virt. eigenvalues -- 2.71276 2.72154 2.73119 2.74842 2.75991 Alpha virt. eigenvalues -- 2.76600 2.77670 2.79983 2.80801 2.81472 Alpha virt. eigenvalues -- 2.83330 2.85407 2.86151 2.87601 2.88162 Alpha virt. eigenvalues -- 2.89135 2.89844 2.90430 2.91641 2.96498 Alpha virt. eigenvalues -- 2.96722 2.98283 3.00229 3.01562 3.02381 Alpha virt. eigenvalues -- 3.03417 3.03958 3.05322 3.08100 3.08597 Alpha virt. eigenvalues -- 3.09183 3.10550 3.11720 3.12055 3.13855 Alpha virt. eigenvalues -- 3.16144 3.19120 3.19511 3.21709 3.22868 Alpha virt. eigenvalues -- 3.23955 3.25546 3.26185 3.28059 3.29798 Alpha virt. eigenvalues -- 3.31223 3.31412 3.33024 3.34000 3.36012 Alpha virt. eigenvalues -- 3.37020 3.38455 3.39659 3.40399 3.40782 Alpha virt. eigenvalues -- 3.41645 3.42783 3.43851 3.44725 3.45109 Alpha virt. eigenvalues -- 3.46579 3.47425 3.49898 3.50631 3.51792 Alpha virt. eigenvalues -- 3.54199 3.55139 3.56020 3.56852 3.58475 Alpha virt. eigenvalues -- 3.59743 3.61400 3.62405 3.63053 3.66266 Alpha virt. eigenvalues -- 3.66881 3.69488 3.70468 3.71879 3.72740 Alpha virt. eigenvalues -- 3.73970 3.76620 3.77728 3.80498 3.81440 Alpha virt. eigenvalues -- 3.82227 3.83291 3.86251 3.88461 3.89965 Alpha virt. eigenvalues -- 3.91090 3.92127 3.93332 3.95000 3.95833 Alpha virt. eigenvalues -- 3.97324 3.98270 3.99449 3.99637 4.01486 Alpha virt. eigenvalues -- 4.02406 4.04010 4.04467 4.05062 4.07555 Alpha virt. eigenvalues -- 4.09061 4.10028 4.10568 4.11075 4.13073 Alpha virt. eigenvalues -- 4.14265 4.15246 4.16142 4.16596 4.17651 Alpha virt. eigenvalues -- 4.19846 4.20261 4.21418 4.22051 4.22569 Alpha virt. eigenvalues -- 4.23842 4.27459 4.27992 4.29800 4.30752 Alpha virt. eigenvalues -- 4.32151 4.33267 4.34064 4.35118 4.37309 Alpha virt. eigenvalues -- 4.37968 4.40152 4.42684 4.44511 4.46010 Alpha virt. eigenvalues -- 4.49143 4.51150 4.53761 4.54996 4.55186 Alpha virt. eigenvalues -- 4.57271 4.59381 4.59879 4.62473 4.63379 Alpha virt. eigenvalues -- 4.64978 4.66670 4.68248 4.69500 4.70833 Alpha virt. eigenvalues -- 4.72298 4.74287 4.75464 4.76618 4.77791 Alpha virt. eigenvalues -- 4.78724 4.81901 4.82648 4.83603 4.86235 Alpha virt. eigenvalues -- 4.95818 4.97359 4.97849 5.01166 5.05718 Alpha virt. eigenvalues -- 5.06736 5.08787 5.10021 5.11494 5.14194 Alpha virt. eigenvalues -- 5.16500 5.17445 5.21082 5.22655 5.23618 Alpha virt. eigenvalues -- 5.24569 5.25597 5.28124 5.29664 5.31599 Alpha virt. eigenvalues -- 5.33721 5.34476 5.35365 5.37080 5.38967 Alpha virt. eigenvalues -- 5.39788 5.40661 5.41463 5.43719 5.44611 Alpha virt. eigenvalues -- 5.47611 5.48982 5.50948 5.54174 5.57592 Alpha virt. eigenvalues -- 5.59464 5.62771 5.65018 5.65412 5.67868 Alpha virt. eigenvalues -- 5.69397 5.71254 5.72475 5.73155 5.75506 Alpha virt. eigenvalues -- 5.80222 5.90958 6.03402 6.04431 6.36331 Alpha virt. eigenvalues -- 6.49647 6.55948 6.62467 6.67384 6.68907 Alpha virt. eigenvalues -- 6.70516 6.82320 6.89709 6.90789 6.93899 Alpha virt. eigenvalues -- 7.09500 7.22400 7.27346 7.36468 7.42518 Alpha virt. eigenvalues -- 7.50279 7.78692 22.60118 22.70864 23.59769 Alpha virt. eigenvalues -- 23.63398 23.72282 23.79982 44.14987 44.33309 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167998 0.250097 0.272332 -0.031441 -0.017359 -0.057469 2 C 0.250097 4.938280 -0.034161 0.006224 -0.010569 0.012364 3 C 0.272332 -0.034161 4.879345 0.412753 0.397616 0.425239 4 H -0.031441 0.006224 0.412753 0.544439 -0.017545 -0.020131 5 H -0.017359 -0.010569 0.397616 -0.017545 0.526826 -0.013923 6 H -0.057469 0.012364 0.425239 -0.020131 -0.013923 0.549171 7 C 0.313227 -0.031209 -0.046573 -0.009527 0.006216 -0.001774 8 H -0.021450 -0.010953 0.007968 0.000305 -0.000354 -0.000224 9 H -0.028393 0.009579 -0.014491 0.002589 0.000050 0.000358 10 H -0.038122 -0.012812 0.001053 -0.001538 -0.000053 0.000046 11 C -0.052167 0.323212 -0.004963 -0.000365 0.000579 -0.000534 12 H 0.010230 -0.049485 -0.000900 0.000039 0.000073 0.000710 13 H 0.009088 -0.028823 -0.000155 0.000029 -0.000005 -0.000102 14 H -0.016206 -0.025988 0.000614 -0.000031 -0.000043 0.000148 15 C -0.040533 0.331359 -0.004302 -0.000066 0.002463 -0.009765 16 H -0.008000 -0.026211 -0.003095 -0.000088 0.000132 0.000847 17 H 0.011087 -0.036370 -0.000081 0.000020 0.000033 -0.000031 18 H -0.013498 -0.026569 -0.000234 0.000169 -0.001223 -0.000766 19 O 0.145583 0.001780 -0.011435 0.000441 -0.000804 0.003011 20 H -0.013268 -0.000974 0.002961 0.000317 -0.000409 -0.000174 21 H -0.031602 -0.027207 0.001950 -0.000421 0.000514 -0.000238 22 O -0.052258 0.193960 0.000721 -0.000159 0.000054 0.000145 23 H 0.003435 -0.021062 -0.000629 0.000024 0.000027 -0.000051 7 8 9 10 11 12 1 C 0.313227 -0.021450 -0.028393 -0.038122 -0.052167 0.010230 2 C -0.031209 -0.010953 0.009579 -0.012812 0.323212 -0.049485 3 C -0.046573 0.007968 -0.014491 0.001053 -0.004963 -0.000900 4 H -0.009527 0.000305 0.002589 -0.001538 -0.000365 0.000039 5 H 0.006216 -0.000354 0.000050 -0.000053 0.000579 0.000073 6 H -0.001774 -0.000224 0.000358 0.000046 -0.000534 0.000710 7 C 4.879828 0.405053 0.413442 0.406136 0.001966 -0.004176 8 H 0.405053 0.518397 -0.018589 -0.014753 -0.002604 0.000544 9 H 0.413442 -0.018589 0.538047 -0.017131 -0.000131 -0.000073 10 H 0.406136 -0.014753 -0.017131 0.556002 0.001877 -0.000034 11 C 0.001966 -0.002604 -0.000131 0.001877 4.880234 0.414721 12 H -0.004176 0.000544 -0.000073 -0.000034 0.414721 0.561652 13 H 0.000421 -0.000229 0.000022 0.000085 0.402881 -0.017331 14 H 0.001231 0.000833 0.000287 -0.004233 0.413891 -0.016105 15 C 0.004066 0.000251 -0.000374 -0.000148 -0.048272 -0.007921 16 H 0.000016 -0.000010 -0.000025 -0.000029 0.008684 -0.000230 17 H -0.000454 -0.000026 0.000018 -0.000005 -0.012998 0.000763 18 H 0.000459 -0.000104 -0.000009 -0.000059 -0.005537 0.000094 19 O -0.040169 -0.000221 -0.005214 0.004291 0.003190 0.000009 20 H 0.001361 -0.000548 0.003392 0.000139 -0.000382 -0.000012 21 H 0.007359 0.000375 -0.000821 0.000137 0.001376 -0.000366 22 O -0.019284 0.013629 -0.000009 0.000718 -0.023644 0.004440 23 H 0.001204 -0.000707 0.000041 -0.000084 -0.000023 -0.000118 13 14 15 16 17 18 1 C 0.009088 -0.016206 -0.040533 -0.008000 0.011087 -0.013498 2 C -0.028823 -0.025988 0.331359 -0.026211 -0.036370 -0.026569 3 C -0.000155 0.000614 -0.004302 -0.003095 -0.000081 -0.000234 4 H 0.000029 -0.000031 -0.000066 -0.000088 0.000020 0.000169 5 H -0.000005 -0.000043 0.002463 0.000132 0.000033 -0.001223 6 H -0.000102 0.000148 -0.009765 0.000847 -0.000031 -0.000766 7 C 0.000421 0.001231 0.004066 0.000016 -0.000454 0.000459 8 H -0.000229 0.000833 0.000251 -0.000010 -0.000026 -0.000104 9 H 0.000022 0.000287 -0.000374 -0.000025 0.000018 -0.000009 10 H 0.000085 -0.004233 -0.000148 -0.000029 -0.000005 -0.000059 11 C 0.402881 0.413891 -0.048272 0.008684 -0.012998 -0.005537 12 H -0.017331 -0.016105 -0.007921 -0.000230 0.000763 0.000094 13 H 0.557084 -0.021708 -0.010120 0.000096 0.003352 0.000113 14 H -0.021708 0.550061 0.007509 -0.000352 -0.000051 -0.000286 15 C -0.010120 0.007509 4.877414 0.406323 0.414972 0.404952 16 H 0.000096 -0.000352 0.406323 0.534356 -0.019180 -0.015728 17 H 0.003352 -0.000051 0.414972 -0.019180 0.550860 -0.018975 18 H 0.000113 -0.000286 0.404952 -0.015728 -0.018975 0.574350 19 O -0.000146 -0.000034 -0.013940 0.007150 0.000133 0.000297 20 H 0.000022 -0.000007 0.000566 -0.000214 0.000026 -0.000040 21 H -0.000148 0.000027 0.007355 0.000088 -0.000539 0.000140 22 O -0.001387 0.001813 -0.036455 0.001634 -0.003795 0.005871 23 H 0.001884 -0.000619 -0.004581 -0.000395 0.004597 0.000383 19 20 21 22 23 1 C 0.145583 -0.013268 -0.031602 -0.052258 0.003435 2 C 0.001780 -0.000974 -0.027207 0.193960 -0.021062 3 C -0.011435 0.002961 0.001950 0.000721 -0.000629 4 H 0.000441 0.000317 -0.000421 -0.000159 0.000024 5 H -0.000804 -0.000409 0.000514 0.000054 0.000027 6 H 0.003011 -0.000174 -0.000238 0.000145 -0.000051 7 C -0.040169 0.001361 0.007359 -0.019284 0.001204 8 H -0.000221 -0.000548 0.000375 0.013629 -0.000707 9 H -0.005214 0.003392 -0.000821 -0.000009 0.000041 10 H 0.004291 0.000139 0.000137 0.000718 -0.000084 11 C 0.003190 -0.000382 0.001376 -0.023644 -0.000023 12 H 0.000009 -0.000012 -0.000366 0.004440 -0.000118 13 H -0.000146 0.000022 -0.000148 -0.001387 0.001884 14 H -0.000034 -0.000007 0.000027 0.001813 -0.000619 15 C -0.013940 0.000566 0.007355 -0.036455 -0.004581 16 H 0.007150 -0.000214 0.000088 0.001634 -0.000395 17 H 0.000133 0.000026 -0.000539 -0.003795 0.004597 18 H 0.000297 -0.000040 0.000140 0.005871 0.000383 19 O 7.392766 0.336532 0.309104 -0.055445 0.001944 20 H 0.336532 0.418863 -0.013363 0.001073 0.000100 21 H 0.309104 -0.013363 0.389048 0.096052 -0.004960 22 O -0.055445 0.001073 0.096052 7.928352 0.331457 23 H 0.001944 0.000100 -0.004960 0.331457 0.463195 Mulliken charges: 1 1 C 0.238689 2 C 0.275540 3 C -0.281533 4 H 0.113963 5 H 0.127705 6 H 0.113144 7 C -0.288819 8 H 0.123416 9 H 0.117436 10 H 0.118516 11 C -0.300992 12 H 0.103475 13 H 0.105075 14 H 0.109249 15 C -0.280752 16 H 0.114229 17 H 0.106644 18 H 0.096200 19 O -0.078822 20 H 0.264040 21 H 0.266140 22 O -0.387481 23 H 0.224938 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238689 2 C 0.275540 3 C 0.073279 7 C 0.070549 11 C 0.016808 15 C 0.036321 19 O 0.451357 22 O -0.162544 Electronic spatial extent (au): = 977.5799 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8299 Y= -0.2269 Z= -1.0027 Tot= 3.9655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6537 YY= -37.7206 ZZ= -46.5061 XY= -3.6699 XZ= 3.5885 YZ= 1.2724 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9731 YY= 1.9062 ZZ= -6.8793 XY= -3.6699 XZ= 3.5885 YZ= 1.2724 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.1166 YYY= -4.0739 ZZZ= 13.1467 XYY= 2.0117 XXY= 7.7839 XXZ= -6.8376 XZZ= 0.5156 YZZ= 4.1606 YYZ= -5.0888 XYZ= 0.7626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.2387 YYYY= -410.2609 ZZZZ= -348.7124 XXXY= 32.8350 XXXZ= 28.6929 YYYX= 36.6114 YYYZ= 27.7684 ZZZX= 4.8033 ZZZY= 7.5077 XXYY= -133.1922 XXZZ= -116.3958 YYZZ= -125.6429 XXYZ= 1.9121 YYXZ= 0.8308 ZZXY= 16.5673 N-N= 4.590864565308D+02 E-N=-1.810565061681D+03 KE= 3.860667406251D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.221 -0.646 109.923 1.525 2.134 106.337 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32808. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011563 0.000022028 -0.000016098 2 6 -0.000037507 -0.000020242 0.000015026 3 6 -0.000104283 -0.000036863 0.000197889 4 1 -0.001289077 -0.000498495 0.000263307 5 1 0.000923104 -0.000931149 0.000252712 6 1 0.000143997 0.000980484 -0.000654875 7 6 0.000174852 0.000085679 0.000060482 8 1 0.000360884 0.000131433 0.000036059 9 1 0.000140745 0.000050913 -0.000057600 10 1 0.000136802 0.000105605 0.000249815 11 6 -0.000037054 -0.000085554 -0.000069980 12 1 0.000017280 -0.000036108 -0.000141331 13 1 -0.000067445 -0.000107656 -0.000024620 14 1 -0.000061717 -0.000167072 -0.000116153 15 6 -0.000025206 0.000061839 0.000074338 16 1 -0.000028470 0.000084768 0.000103714 17 1 -0.000030389 0.000049438 0.000147937 18 1 -0.000024301 0.000145247 0.000031067 19 8 -0.000022735 0.000119554 -0.000162214 20 1 0.000077246 0.000147137 -0.000295621 21 1 0.000041143 0.000057447 -0.000094879 22 8 -0.000087675 -0.000066885 0.000059186 23 1 -0.000188629 -0.000091547 0.000141840 ------------------------------------------------------------------- Cartesian Forces: Max 0.001289077 RMS 0.000293895 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt151 Step number 1 out of a maximum of 40 Point Number: 81 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09984 NET REACTION COORDINATE UP TO THIS POINT = 8.08794 # OF POINTS ALONG THE PATH = 151 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505994 0.563791 -0.011600 2 6 0 0.404812 -0.690710 -0.137380 3 6 0 -0.491166 1.233974 1.347183 4 1 0 -0.707768 2.295971 1.256389 5 1 0 -1.219732 0.779984 2.015174 6 1 0 0.490791 1.127978 1.804393 7 6 0 -0.385571 1.534952 -1.165307 8 1 0 -0.402704 1.031401 -2.128700 9 1 0 -1.192403 2.266346 -1.120107 10 1 0 0.549738 2.082440 -1.071414 11 6 0 1.848850 -0.292367 -0.408561 12 1 0 2.232906 0.344548 0.387384 13 1 0 2.465929 -1.188451 -0.445522 14 1 0 1.943445 0.232129 -1.355452 15 6 0 0.304529 -1.618262 1.070132 16 1 0 -0.726508 -1.880543 1.298897 17 1 0 0.854865 -2.534611 0.856806 18 1 0 0.753189 -1.166547 1.951537 19 8 0 -1.901985 -0.120060 -0.171018 20 1 0 -2.583231 0.479158 -0.516825 21 1 0 -1.682801 -0.842486 -0.838650 22 8 0 -0.161441 -1.357649 -1.300280 23 1 0 0.112250 -2.280988 -1.317079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555365 0.000000 3 C 1.515142 2.590582 0.000000 4 H 2.156144 3.478604 1.087657 0.000000 5 H 2.159623 3.071737 1.087716 1.770898 0.000000 6 H 2.147025 2.661860 1.088355 1.760983 1.758243 7 C 1.512843 2.575832 2.532656 2.558822 3.373612 8 H 2.170585 2.753743 3.482905 3.626434 4.231127 9 H 2.144443 3.501575 2.764967 2.425589 3.469871 10 H 2.131682 2.929810 2.766403 2.654351 3.788725 11 C 2.536903 1.522321 3.299702 4.000981 4.054703 12 H 2.776478 2.165425 3.022063 3.634665 3.841877 13 H 3.477207 2.142639 4.222126 5.010993 4.849109 14 H 2.813484 2.168577 3.772965 4.255595 4.654778 15 C 2.566798 1.525940 2.974079 4.047303 2.994672 16 H 2.782229 2.181394 3.123769 4.176772 2.799058 17 H 3.493732 2.142644 4.031688 5.092741 4.078273 18 H 2.904052 2.170567 2.770589 3.821865 2.772264 19 O 1.562644 2.376570 2.475631 3.049730 2.460687 20 H 2.139469 3.231248 2.901898 3.156337 2.891478 21 H 2.011592 2.207474 3.241843 3.897408 3.315291 22 O 2.339091 1.455262 3.719448 4.492657 4.084322 23 H 3.190497 2.001566 4.451670 5.314482 4.716740 6 7 8 9 10 6 H 0.000000 7 C 3.122940 0.000000 8 H 4.034461 1.087190 0.000000 9 H 3.561141 1.089935 1.779318 0.000000 10 H 3.030633 1.087824 1.769091 1.752497 0.000000 11 C 2.959538 2.984024 3.127417 4.037639 2.786894 12 H 2.378370 3.268690 3.707949 4.206968 2.825140 13 H 3.785383 4.008250 3.998735 5.076818 3.842168 14 H 3.591291 2.675410 2.596375 3.745260 2.333828 15 C 2.848801 3.926345 4.213480 4.704055 4.282703 16 H 3.284591 4.225416 4.509178 4.823414 4.790867 17 H 3.800662 4.710516 4.817797 5.581100 5.012813 18 H 2.314162 4.278970 4.776546 5.000507 4.442470 19 O 3.344432 2.455033 2.721438 2.664434 3.416528 20 H 3.906230 2.522883 2.767275 2.343586 3.562804 21 H 3.948786 2.727951 2.610427 3.159833 3.686950 22 O 4.030229 2.904409 2.540088 3.772093 3.520280 23 H 4.637664 3.851267 3.449033 4.734888 4.392181 11 12 13 14 15 11 C 0.000000 12 H 1.089352 0.000000 13 H 1.088631 1.760147 0.000000 14 H 1.086577 1.770284 1.766072 0.000000 15 C 2.515841 2.835032 2.674620 3.463156 0.000000 16 H 3.474217 3.813138 3.703193 4.317129 1.088193 17 H 2.759858 3.226285 2.470573 3.705933 1.089987 18 H 2.744945 2.630503 2.946158 3.782748 1.087299 19 O 3.762297 4.198214 4.505051 4.039091 2.941729 20 H 4.500035 4.902131 5.317896 4.610327 3.905990 21 H 3.600023 4.271413 4.181650 3.817269 2.862649 22 O 2.443616 3.388006 2.768088 2.638368 2.429794 23 H 2.792095 3.780981 2.737344 3.109743 2.484945 16 17 18 19 20 16 H 0.000000 17 H 1.767482 0.000000 18 H 1.767833 1.755099 0.000000 19 O 2.577149 3.806140 3.556729 0.000000 20 H 3.508910 4.773905 4.464622 0.970948 0.000000 21 H 2.561477 3.489643 3.718092 1.007807 1.631284 22 O 2.710800 2.659161 3.383398 2.415855 3.138905 23 H 2.776185 2.311185 3.512354 3.168629 3.940105 21 22 23 21 H 0.000000 22 O 1.671236 0.000000 23 H 2.349551 0.963195 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3433135 1.7464572 1.7307193 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.1436051639 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.1072318032 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32811. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.78D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000595 0.000000 -0.000060 Rot= 1.000000 -0.000015 0.000211 0.000216 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1424. Iteration 1 A*A^-1 deviation from orthogonality is 1.75D-15 for 1433 809. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 1424. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 1034 426. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.137334837 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21392212D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27100 -19.17971 -10.30222 -10.27865 -10.19629 Alpha occ. eigenvalues -- -10.19495 -10.18595 -10.18441 -1.16602 -1.07253 Alpha occ. eigenvalues -- -0.86549 -0.79165 -0.74184 -0.71807 -0.70015 Alpha occ. eigenvalues -- -0.64157 -0.61277 -0.55199 -0.53049 -0.50905 Alpha occ. eigenvalues -- -0.49063 -0.47015 -0.45582 -0.43359 -0.42828 Alpha occ. eigenvalues -- -0.42466 -0.41653 -0.40799 -0.39996 -0.38846 Alpha occ. eigenvalues -- -0.38134 -0.36433 -0.33369 Alpha virt. eigenvalues -- -0.01703 0.01703 0.02624 0.04677 0.06036 Alpha virt. eigenvalues -- 0.06842 0.07398 0.07720 0.08590 0.09707 Alpha virt. eigenvalues -- 0.10060 0.11238 0.11808 0.12087 0.12538 Alpha virt. eigenvalues -- 0.13663 0.14489 0.15274 0.15669 0.17443 Alpha virt. eigenvalues -- 0.18196 0.20118 0.20875 0.21537 0.23045 Alpha virt. eigenvalues -- 0.24216 0.25401 0.25995 0.27527 0.28708 Alpha virt. eigenvalues -- 0.29058 0.31073 0.32491 0.34440 0.36419 Alpha virt. eigenvalues -- 0.36598 0.37906 0.38217 0.38257 0.38885 Alpha virt. eigenvalues -- 0.39790 0.40077 0.40985 0.41257 0.41477 Alpha virt. eigenvalues -- 0.42609 0.43119 0.43504 0.43914 0.45056 Alpha virt. eigenvalues -- 0.45709 0.46050 0.46577 0.48322 0.49032 Alpha virt. eigenvalues -- 0.49938 0.51109 0.53086 0.53923 0.54983 Alpha virt. eigenvalues -- 0.57592 0.58504 0.60351 0.62998 0.64672 Alpha virt. eigenvalues -- 0.65768 0.67303 0.68122 0.70119 0.72473 Alpha virt. eigenvalues -- 0.73924 0.75988 0.78413 0.78810 0.80959 Alpha virt. eigenvalues -- 0.83034 0.83912 0.84818 0.86883 0.87648 Alpha virt. eigenvalues -- 0.88625 0.89751 0.90881 0.92411 0.93473 Alpha virt. eigenvalues -- 0.94731 0.95491 0.95821 0.97414 0.97866 Alpha virt. eigenvalues -- 0.99749 1.01812 1.02690 1.02818 1.04471 Alpha virt. eigenvalues -- 1.05989 1.07141 1.07981 1.08387 1.10159 Alpha virt. eigenvalues -- 1.10969 1.12692 1.15624 1.16377 1.18192 Alpha virt. eigenvalues -- 1.18728 1.20475 1.21216 1.22119 1.23435 Alpha virt. eigenvalues -- 1.25679 1.26202 1.26699 1.28253 1.29084 Alpha virt. eigenvalues -- 1.30363 1.31191 1.32396 1.33755 1.35087 Alpha virt. eigenvalues -- 1.37880 1.38637 1.40132 1.40648 1.42738 Alpha virt. eigenvalues -- 1.43380 1.44169 1.45433 1.47016 1.48036 Alpha virt. eigenvalues -- 1.49291 1.50806 1.51683 1.52409 1.53039 Alpha virt. eigenvalues -- 1.53655 1.55833 1.56892 1.57172 1.58051 Alpha virt. eigenvalues -- 1.59880 1.60523 1.62034 1.64269 1.66669 Alpha virt. eigenvalues -- 1.67382 1.68068 1.71293 1.74672 1.79553 Alpha virt. eigenvalues -- 1.80586 1.83201 1.83640 1.87633 1.89317 Alpha virt. eigenvalues -- 1.90456 1.92092 1.95934 1.98306 2.00591 Alpha virt. eigenvalues -- 2.03249 2.04751 2.05517 2.08369 2.10689 Alpha virt. eigenvalues -- 2.10943 2.17531 2.18527 2.21288 2.25278 Alpha virt. eigenvalues -- 2.25990 2.29041 2.29999 2.41286 2.43026 Alpha virt. eigenvalues -- 2.44375 2.46921 2.47630 2.48185 2.49764 Alpha virt. eigenvalues -- 2.51746 2.53639 2.54692 2.57312 2.59745 Alpha virt. eigenvalues -- 2.62493 2.64184 2.65864 2.67618 2.69701 Alpha virt. eigenvalues -- 2.71120 2.72270 2.73203 2.74866 2.76080 Alpha virt. eigenvalues -- 2.76569 2.77669 2.79865 2.80710 2.81394 Alpha virt. eigenvalues -- 2.83397 2.85441 2.86063 2.87529 2.88073 Alpha virt. eigenvalues -- 2.88989 2.89860 2.90330 2.91742 2.96490 Alpha virt. eigenvalues -- 2.96641 2.98373 3.00170 3.01649 3.02338 Alpha virt. eigenvalues -- 3.03459 3.03946 3.05375 3.08142 3.08613 Alpha virt. eigenvalues -- 3.09071 3.10414 3.11754 3.12180 3.13742 Alpha virt. eigenvalues -- 3.16259 3.18947 3.19439 3.21772 3.22880 Alpha virt. eigenvalues -- 3.24004 3.25429 3.26160 3.28023 3.29799 Alpha virt. eigenvalues -- 3.31211 3.31357 3.33038 3.34185 3.36048 Alpha virt. eigenvalues -- 3.37046 3.38495 3.39589 3.40488 3.40773 Alpha virt. eigenvalues -- 3.41728 3.42894 3.43810 3.44725 3.45157 Alpha virt. eigenvalues -- 3.46662 3.47466 3.49990 3.50559 3.51945 Alpha virt. eigenvalues -- 3.54344 3.55229 3.56022 3.56771 3.58453 Alpha virt. eigenvalues -- 3.59665 3.61386 3.62452 3.63048 3.66252 Alpha virt. eigenvalues -- 3.66896 3.69440 3.70453 3.71754 3.72704 Alpha virt. eigenvalues -- 3.73983 3.76678 3.77732 3.80387 3.81262 Alpha virt. eigenvalues -- 3.82174 3.83170 3.86248 3.88441 3.89987 Alpha virt. eigenvalues -- 3.91047 3.92087 3.93418 3.94915 3.95854 Alpha virt. eigenvalues -- 3.97396 3.98407 3.99359 3.99775 4.01474 Alpha virt. eigenvalues -- 4.02444 4.04094 4.04477 4.05031 4.07435 Alpha virt. eigenvalues -- 4.09112 4.10125 4.10569 4.11346 4.13058 Alpha virt. eigenvalues -- 4.14510 4.15256 4.16027 4.16720 4.17746 Alpha virt. eigenvalues -- 4.19712 4.20178 4.21381 4.22138 4.22706 Alpha virt. eigenvalues -- 4.23815 4.27497 4.27909 4.29850 4.30744 Alpha virt. eigenvalues -- 4.32320 4.33282 4.34035 4.35065 4.37345 Alpha virt. eigenvalues -- 4.37953 4.39986 4.42683 4.44553 4.45911 Alpha virt. eigenvalues -- 4.49103 4.51345 4.53927 4.54756 4.55012 Alpha virt. eigenvalues -- 4.57203 4.59267 4.59833 4.62523 4.63444 Alpha virt. eigenvalues -- 4.64868 4.66644 4.68307 4.69570 4.70867 Alpha virt. eigenvalues -- 4.72271 4.74322 4.75369 4.76691 4.77736 Alpha virt. eigenvalues -- 4.78655 4.81976 4.82578 4.83517 4.86260 Alpha virt. eigenvalues -- 4.95784 4.97296 4.97667 5.01122 5.05568 Alpha virt. eigenvalues -- 5.06718 5.08740 5.09919 5.11367 5.14216 Alpha virt. eigenvalues -- 5.16463 5.17461 5.21094 5.22596 5.23592 Alpha virt. eigenvalues -- 5.24415 5.25617 5.27976 5.29643 5.31831 Alpha virt. eigenvalues -- 5.33703 5.34346 5.35331 5.37068 5.38938 Alpha virt. eigenvalues -- 5.39851 5.40551 5.41208 5.43732 5.44465 Alpha virt. eigenvalues -- 5.47543 5.48775 5.50888 5.54145 5.57605 Alpha virt. eigenvalues -- 5.59455 5.62753 5.64999 5.65401 5.67992 Alpha virt. eigenvalues -- 5.69265 5.71397 5.72402 5.73079 5.75377 Alpha virt. eigenvalues -- 5.80211 5.90932 6.03431 6.04406 6.36308 Alpha virt. eigenvalues -- 6.49645 6.55968 6.62431 6.67354 6.68923 Alpha virt. eigenvalues -- 6.70556 6.82366 6.89730 6.90855 6.93861 Alpha virt. eigenvalues -- 7.09586 7.22511 7.27317 7.36449 7.42495 Alpha virt. eigenvalues -- 7.50275 7.78636 22.60138 22.70853 23.59529 Alpha virt. eigenvalues -- 23.63682 23.72258 23.80211 44.15064 44.33313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.168148 0.249163 0.273643 -0.031004 -0.016997 -0.057455 2 C 0.249163 4.940722 -0.034790 0.006437 -0.011405 0.012280 3 C 0.273643 -0.034790 4.878366 0.412198 0.398056 0.425037 4 H -0.031004 0.006437 0.412198 0.544505 -0.017731 -0.019992 5 H -0.016997 -0.011405 0.398056 -0.017731 0.527268 -0.013901 6 H -0.057455 0.012280 0.425037 -0.019992 -0.013901 0.548878 7 C 0.313070 -0.031479 -0.047004 -0.009453 0.006320 -0.002091 8 H -0.021500 -0.010730 0.007960 0.000293 -0.000350 -0.000223 9 H -0.028459 0.009589 -0.014560 0.002687 0.000037 0.000375 10 H -0.037824 -0.012935 0.001087 -0.001476 -0.000060 0.000056 11 C -0.051973 0.322972 -0.005054 -0.000372 0.000596 -0.000375 12 H 0.010363 -0.049550 -0.000902 0.000039 0.000074 0.000742 13 H 0.009075 -0.028825 -0.000149 0.000029 -0.000006 -0.000103 14 H -0.016336 -0.025839 0.000625 -0.000031 -0.000042 0.000144 15 C -0.040845 0.330965 -0.003759 -0.000076 0.002648 -0.009713 16 H -0.007763 -0.026451 -0.003325 -0.000092 0.000142 0.000863 17 H 0.011080 -0.036253 -0.000096 0.000021 0.000037 -0.000040 18 H -0.013801 -0.026407 0.000071 0.000168 -0.001382 -0.000771 19 O 0.145644 0.002012 -0.011119 0.000284 -0.000846 0.003059 20 H -0.013141 -0.000994 0.002886 0.000341 -0.000420 -0.000172 21 H -0.031686 -0.027145 0.001894 -0.000419 0.000514 -0.000243 22 O -0.051944 0.193627 0.000744 -0.000162 0.000056 0.000140 23 H 0.003418 -0.021022 -0.000631 0.000024 0.000026 -0.000050 7 8 9 10 11 12 1 C 0.313070 -0.021500 -0.028459 -0.037824 -0.051973 0.010363 2 C -0.031479 -0.010730 0.009589 -0.012935 0.322972 -0.049550 3 C -0.047004 0.007960 -0.014560 0.001087 -0.005054 -0.000902 4 H -0.009453 0.000293 0.002687 -0.001476 -0.000372 0.000039 5 H 0.006320 -0.000350 0.000037 -0.000060 0.000596 0.000074 6 H -0.002091 -0.000223 0.000375 0.000056 -0.000375 0.000742 7 C 4.879572 0.405015 0.413532 0.405945 0.001999 -0.004260 8 H 0.405015 0.518386 -0.018629 -0.014755 -0.002707 0.000558 9 H 0.413532 -0.018629 0.538336 -0.017061 -0.000131 -0.000074 10 H 0.405945 -0.014755 -0.017061 0.555920 0.001957 -0.000044 11 C 0.001999 -0.002707 -0.000131 0.001957 4.880156 0.414748 12 H -0.004260 0.000558 -0.000074 -0.000044 0.414748 0.561647 13 H 0.000422 -0.000228 0.000022 0.000085 0.402890 -0.017335 14 H 0.001282 0.000824 0.000287 -0.004234 0.413853 -0.016113 15 C 0.004108 0.000242 -0.000373 -0.000150 -0.048292 -0.007903 16 H 0.000005 -0.000009 -0.000024 -0.000029 0.008694 -0.000232 17 H -0.000449 -0.000026 0.000017 -0.000004 -0.013028 0.000761 18 H 0.000454 -0.000103 -0.000009 -0.000059 -0.005543 0.000107 19 O -0.040167 -0.000214 -0.005200 0.004281 0.003198 0.000010 20 H 0.001339 -0.000553 0.003405 0.000140 -0.000383 -0.000012 21 H 0.007438 0.000371 -0.000823 0.000130 0.001380 -0.000366 22 O -0.019181 0.013580 -0.000017 0.000717 -0.023540 0.004440 23 H 0.001193 -0.000703 0.000041 -0.000082 -0.000032 -0.000118 13 14 15 16 17 18 1 C 0.009075 -0.016336 -0.040845 -0.007763 0.011080 -0.013801 2 C -0.028825 -0.025839 0.330965 -0.026451 -0.036253 -0.026407 3 C -0.000149 0.000625 -0.003759 -0.003325 -0.000096 0.000071 4 H 0.000029 -0.000031 -0.000076 -0.000092 0.000021 0.000168 5 H -0.000006 -0.000042 0.002648 0.000142 0.000037 -0.001382 6 H -0.000103 0.000144 -0.009713 0.000863 -0.000040 -0.000771 7 C 0.000422 0.001282 0.004108 0.000005 -0.000449 0.000454 8 H -0.000228 0.000824 0.000242 -0.000009 -0.000026 -0.000103 9 H 0.000022 0.000287 -0.000373 -0.000024 0.000017 -0.000009 10 H 0.000085 -0.004234 -0.000150 -0.000029 -0.000004 -0.000059 11 C 0.402890 0.413853 -0.048292 0.008694 -0.013028 -0.005543 12 H -0.017335 -0.016113 -0.007903 -0.000232 0.000761 0.000107 13 H 0.557095 -0.021697 -0.010108 0.000096 0.003355 0.000119 14 H -0.021697 0.550056 0.007501 -0.000351 -0.000052 -0.000284 15 C -0.010108 0.007501 4.878184 0.406521 0.414894 0.404862 16 H 0.000096 -0.000351 0.406521 0.534228 -0.019172 -0.015772 17 H 0.003355 -0.000052 0.414894 -0.019172 0.550692 -0.018872 18 H 0.000119 -0.000284 0.404862 -0.015772 -0.018872 0.574002 19 O -0.000146 -0.000033 -0.014048 0.007159 0.000124 0.000304 20 H 0.000022 -0.000007 0.000572 -0.000216 0.000026 -0.000040 21 H -0.000150 0.000029 0.007379 0.000104 -0.000537 0.000135 22 O -0.001387 0.001790 -0.036494 0.001641 -0.003776 0.005865 23 H 0.001878 -0.000616 -0.004551 -0.000394 0.004593 0.000382 19 20 21 22 23 1 C 0.145644 -0.013141 -0.031686 -0.051944 0.003418 2 C 0.002012 -0.000994 -0.027145 0.193627 -0.021022 3 C -0.011119 0.002886 0.001894 0.000744 -0.000631 4 H 0.000284 0.000341 -0.000419 -0.000162 0.000024 5 H -0.000846 -0.000420 0.000514 0.000056 0.000026 6 H 0.003059 -0.000172 -0.000243 0.000140 -0.000050 7 C -0.040167 0.001339 0.007438 -0.019181 0.001193 8 H -0.000214 -0.000553 0.000371 0.013580 -0.000703 9 H -0.005200 0.003405 -0.000823 -0.000017 0.000041 10 H 0.004281 0.000140 0.000130 0.000717 -0.000082 11 C 0.003198 -0.000383 0.001380 -0.023540 -0.000032 12 H 0.000010 -0.000012 -0.000366 0.004440 -0.000118 13 H -0.000146 0.000022 -0.000150 -0.001387 0.001878 14 H -0.000033 -0.000007 0.000029 0.001790 -0.000616 15 C -0.014048 0.000572 0.007379 -0.036494 -0.004551 16 H 0.007159 -0.000216 0.000104 0.001641 -0.000394 17 H 0.000124 0.000026 -0.000537 -0.003776 0.004593 18 H 0.000304 -0.000040 0.000135 0.005865 0.000382 19 O 7.392962 0.336577 0.308997 -0.055726 0.001957 20 H 0.336577 0.418851 -0.013392 0.001100 0.000100 21 H 0.308997 -0.013392 0.388699 0.096471 -0.004988 22 O -0.055726 0.001100 0.096471 7.927532 0.331502 23 H 0.001957 0.000100 -0.004988 0.331502 0.463023 Mulliken charges: 1 1 C 0.237125 2 C 0.276059 3 C -0.281177 4 H 0.113779 5 H 0.127365 6 H 0.113555 7 C -0.287611 8 H 0.123501 9 H 0.117033 10 H 0.118397 11 C -0.301012 12 H 0.103419 13 H 0.105047 14 H 0.109244 15 C -0.281563 16 H 0.114378 17 H 0.106706 18 H 0.096572 19 O -0.079070 20 H 0.263969 21 H 0.266210 22 O -0.386976 23 H 0.225050 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.237125 2 C 0.276059 3 C 0.073522 7 C 0.071320 11 C 0.016698 15 C 0.036093 19 O 0.451109 22 O -0.161926 Electronic spatial extent (au): = 977.5032 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8210 Y= -0.2261 Z= -1.0120 Tot= 3.9592 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.6957 YY= -37.7004 ZZ= -46.4949 XY= -3.6650 XZ= 3.6227 YZ= 1.2530 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.9347 YY= 1.9299 ZZ= -6.8646 XY= -3.6650 XZ= 3.6227 YZ= 1.2530 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.9088 YYY= -4.1372 ZZZ= 13.1219 XYY= 1.9589 XXY= 7.8461 XXZ= -6.9209 XZZ= 0.4875 YZZ= 4.1664 YYZ= -5.0724 XYZ= 0.8003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.5504 YYYY= -410.1609 ZZZZ= -348.7666 XXXY= 32.7873 XXXZ= 29.0737 YYYX= 36.5166 YYYZ= 27.8533 ZZZX= 4.8668 ZZZY= 7.4694 XXYY= -133.0271 XXZZ= -116.3429 YYZZ= -125.6768 XXYZ= 1.8586 YYXZ= 0.9189 ZZXY= 16.6397 N-N= 4.591072318032D+02 E-N=-1.810604688640D+03 KE= 3.860655852185D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.244 -0.654 109.944 1.543 2.133 106.335 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32811. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013580 0.000025768 -0.000015602 2 6 -0.000033856 -0.000021946 0.000014775 3 6 -0.000102596 0.000036065 0.000379274 4 1 -0.001239263 -0.000738947 0.000293744 5 1 0.001112276 -0.000782862 0.000104048 6 1 -0.000102900 0.001045132 -0.000736818 7 6 0.000175395 0.000087764 0.000061091 8 1 0.000359071 0.000132436 0.000043331 9 1 0.000142606 0.000050154 -0.000056188 10 1 0.000130400 0.000102242 0.000250166 11 6 -0.000035355 -0.000087517 -0.000067031 12 1 0.000019395 -0.000046048 -0.000137319 13 1 -0.000068208 -0.000110512 -0.000026496 14 1 -0.000059804 -0.000166308 -0.000110300 15 6 -0.000022018 0.000055820 0.000071216 16 1 -0.000030003 0.000074877 0.000098808 17 1 -0.000029220 0.000047081 0.000143155 18 1 -0.000028283 0.000127436 0.000032438 19 8 -0.000022402 0.000119660 -0.000159930 20 1 0.000083745 0.000144251 -0.000288971 21 1 0.000039409 0.000058229 -0.000091805 22 8 -0.000085897 -0.000067972 0.000059155 23 1 -0.000188912 -0.000084802 0.000139257 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239263 RMS 0.000307989 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Reaction path inflection point has been passed. Previous lowest Hessian eigenvalue= -0.0000880884 Current lowest Hessian eigenvalue = 0.0000765078 Pt152 Step number 1 out of a maximum of 40 Point Number: 82 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 8.18788 # OF POINTS ALONG THE PATH = 152 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506153 0.564144 -0.011851 2 6 0 0.403973 -0.691158 -0.136992 3 6 0 -0.493381 1.231875 1.347489 4 1 0 -0.736895 2.288483 1.261441 5 1 0 -1.202168 0.758405 2.023092 6 1 0 0.496992 1.149569 1.791678 7 6 0 -0.381777 1.536794 -1.163867 8 1 0 -0.394761 1.034278 -2.127879 9 1 0 -1.189360 2.267494 -1.121268 10 1 0 0.552778 2.084843 -1.065781 11 6 0 1.848059 -0.294333 -0.410073 12 1 0 2.233396 0.343575 0.384425 13 1 0 2.464423 -1.190934 -0.446184 14 1 0 1.942113 0.228506 -1.357932 15 6 0 0.303941 -1.617011 1.071724 16 1 0 -0.727081 -1.878959 1.301028 17 1 0 0.854321 -2.533658 0.859880 18 1 0 0.752623 -1.163650 1.952298 19 8 0 -1.902398 -0.117454 -0.174402 20 1 0 -2.581500 0.482442 -0.523212 21 1 0 -1.681862 -0.841241 -0.840632 22 8 0 -0.163390 -1.358991 -1.298974 23 1 0 0.108107 -2.283019 -1.314007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555562 0.000000 3 C 1.514540 2.589784 0.000000 4 H 2.155890 3.483598 1.087715 0.000000 5 H 2.159437 3.057267 1.087654 1.771364 0.000000 6 H 2.145166 2.667713 1.088539 1.760896 1.758894 7 C 1.512830 2.575974 2.532259 2.563838 3.381661 8 H 2.170485 2.752951 3.482377 3.630093 4.237755 9 H 2.144522 3.501590 2.766162 2.425380 3.487766 10 H 2.131813 2.931037 2.765118 2.668462 3.792151 11 C 2.537297 1.522310 3.301617 4.018318 4.041340 12 H 2.776836 2.165488 3.025208 3.657110 3.828892 13 H 3.477538 2.142622 4.223254 5.027003 4.831266 14 H 2.814000 2.168491 3.775935 4.275711 4.647431 15 C 2.566676 1.525845 2.971182 4.046260 2.969186 16 H 2.782304 2.181297 3.119946 4.167642 2.775387 17 H 3.493878 2.142748 4.029057 5.093747 4.052146 18 H 2.903046 2.170239 2.767104 3.822718 2.742356 19 O 1.562210 2.376948 2.474302 3.034564 2.467069 20 H 2.138979 3.231030 2.901967 3.138366 2.909017 21 H 2.011039 2.206432 3.240088 3.886753 3.315100 22 O 2.339364 1.455371 3.718232 4.493184 4.074131 23 H 3.190496 2.001730 4.449700 5.314658 4.701415 6 7 8 9 10 6 H 0.000000 7 C 3.107639 0.000000 8 H 4.021373 1.087203 0.000000 9 H 3.546659 1.089921 1.779178 0.000000 10 H 3.007145 1.087829 1.769059 1.752566 0.000000 11 C 2.959381 2.982180 3.121907 4.036665 2.787146 12 H 2.375938 3.264982 3.700804 4.205215 2.821274 13 H 3.789032 4.007047 3.994321 5.076081 3.843046 14 H 3.585634 2.673900 2.589028 3.744276 2.337005 15 C 2.865234 3.926138 4.213665 4.704098 4.281889 16 H 3.303192 4.226382 4.511628 4.824344 4.790778 17 H 3.816030 4.710845 4.818410 5.581454 5.012948 18 H 2.332837 4.276651 4.774434 4.999086 4.438632 19 O 3.350805 2.455171 2.723147 2.663260 3.416513 20 H 3.909078 2.522078 2.767907 2.341396 3.561709 21 H 3.954717 2.729424 2.613658 3.159992 3.688669 22 O 4.034985 2.907149 2.543296 3.773008 3.525233 23 H 4.645338 3.854024 3.452495 4.735793 4.397450 11 12 13 14 15 11 C 0.000000 12 H 1.089329 0.000000 13 H 1.088625 1.760115 0.000000 14 H 1.086575 1.770281 1.766042 0.000000 15 C 2.515849 2.835327 2.674559 3.463058 0.000000 16 H 3.474227 3.813692 3.702948 4.316952 1.088211 17 H 2.759505 3.225891 2.470048 3.705608 1.089971 18 H 2.745266 2.631092 2.946815 3.782937 1.087319 19 O 3.762014 4.198765 4.505036 4.037412 2.944390 20 H 4.498574 4.901665 5.316716 4.606986 3.908618 21 H 3.597893 4.270106 4.179660 3.813812 2.863973 22 O 2.443270 3.387794 2.767832 2.637569 2.430058 23 H 2.792741 3.781603 2.738246 3.110188 2.484679 16 17 18 19 20 16 H 0.000000 17 H 1.767505 0.000000 18 H 1.767864 1.755175 0.000000 19 O 2.580923 3.808842 3.559005 0.000000 20 H 3.513252 4.776470 4.467007 0.970940 0.000000 21 H 2.564210 3.491166 3.719022 1.008150 1.631637 22 O 2.710742 2.660118 3.383491 2.414586 3.136868 23 H 2.774745 2.312021 3.512426 3.167096 3.937908 21 22 23 21 H 0.000000 22 O 1.668502 0.000000 23 H 2.346657 0.963205 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3437493 1.7463285 1.7310349 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.1671675457 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.1307867325 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.80D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000577 -0.000013 -0.000026 Rot= 1.000000 -0.000016 0.000209 0.000218 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6186288. Iteration 1 A*A^-1 deviation from unit magnitude is 4.11D-15 for 1429. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 1404 771. Iteration 1 A^-1*A deviation from unit magnitude is 4.11D-15 for 1429. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1420 747. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.137574767 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20997011D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27092 -19.17986 -10.30214 -10.27869 -10.19630 Alpha occ. eigenvalues -- -10.19496 -10.18597 -10.18441 -1.16599 -1.07262 Alpha occ. eigenvalues -- -0.86555 -0.79166 -0.74193 -0.71800 -0.70022 Alpha occ. eigenvalues -- -0.64147 -0.61281 -0.55205 -0.53055 -0.50902 Alpha occ. eigenvalues -- -0.49048 -0.47021 -0.45596 -0.43375 -0.42842 Alpha occ. eigenvalues -- -0.42449 -0.41653 -0.40788 -0.40005 -0.38858 Alpha occ. eigenvalues -- -0.38131 -0.36438 -0.33382 Alpha virt. eigenvalues -- -0.01696 0.01726 0.02624 0.04674 0.06033 Alpha virt. eigenvalues -- 0.06861 0.07379 0.07753 0.08619 0.09709 Alpha virt. eigenvalues -- 0.10040 0.11271 0.11810 0.12082 0.12519 Alpha virt. eigenvalues -- 0.13669 0.14504 0.15301 0.15664 0.17427 Alpha virt. eigenvalues -- 0.18225 0.20042 0.20837 0.21471 0.23097 Alpha virt. eigenvalues -- 0.24206 0.25379 0.25987 0.27597 0.28710 Alpha virt. eigenvalues -- 0.28984 0.31124 0.32475 0.34449 0.36428 Alpha virt. eigenvalues -- 0.36611 0.37875 0.38198 0.38289 0.38916 Alpha virt. eigenvalues -- 0.39825 0.40125 0.41032 0.41227 0.41442 Alpha virt. eigenvalues -- 0.42586 0.43146 0.43474 0.43905 0.45072 Alpha virt. eigenvalues -- 0.45704 0.46060 0.46558 0.48322 0.48999 Alpha virt. eigenvalues -- 0.49925 0.51180 0.53075 0.53880 0.55005 Alpha virt. eigenvalues -- 0.57530 0.58582 0.60319 0.62979 0.64633 Alpha virt. eigenvalues -- 0.65795 0.67238 0.68051 0.70155 0.72444 Alpha virt. eigenvalues -- 0.74111 0.76098 0.78342 0.78897 0.80925 Alpha virt. eigenvalues -- 0.82949 0.83879 0.84774 0.86755 0.87618 Alpha virt. eigenvalues -- 0.88552 0.89805 0.90873 0.92291 0.93532 Alpha virt. eigenvalues -- 0.94774 0.95529 0.95934 0.97412 0.97967 Alpha virt. eigenvalues -- 0.99818 1.01829 1.02767 1.02811 1.04498 Alpha virt. eigenvalues -- 1.06145 1.07160 1.07882 1.08389 1.10240 Alpha virt. eigenvalues -- 1.11081 1.12781 1.15610 1.16411 1.18230 Alpha virt. eigenvalues -- 1.18715 1.20402 1.21258 1.22189 1.23609 Alpha virt. eigenvalues -- 1.25544 1.26231 1.26557 1.28183 1.29174 Alpha virt. eigenvalues -- 1.30323 1.31121 1.32385 1.33785 1.34980 Alpha virt. eigenvalues -- 1.37889 1.38575 1.40201 1.40767 1.42782 Alpha virt. eigenvalues -- 1.43578 1.44166 1.45294 1.47065 1.48051 Alpha virt. eigenvalues -- 1.49232 1.50865 1.51701 1.52392 1.52987 Alpha virt. eigenvalues -- 1.53723 1.55872 1.56781 1.57239 1.58070 Alpha virt. eigenvalues -- 1.59840 1.60646 1.62027 1.64135 1.66637 Alpha virt. eigenvalues -- 1.67460 1.68090 1.71371 1.74698 1.79663 Alpha virt. eigenvalues -- 1.80629 1.83065 1.83726 1.87691 1.89397 Alpha virt. eigenvalues -- 1.90475 1.92017 1.96033 1.98425 2.00589 Alpha virt. eigenvalues -- 2.03224 2.04632 2.05553 2.08340 2.10609 Alpha virt. eigenvalues -- 2.10976 2.17420 2.18599 2.21405 2.25172 Alpha virt. eigenvalues -- 2.26148 2.29124 2.30064 2.41329 2.43105 Alpha virt. eigenvalues -- 2.44235 2.46919 2.47609 2.48239 2.49751 Alpha virt. eigenvalues -- 2.51719 2.53634 2.54728 2.57421 2.59549 Alpha virt. eigenvalues -- 2.62183 2.64495 2.65638 2.67700 2.69563 Alpha virt. eigenvalues -- 2.70937 2.72319 2.73386 2.74906 2.76188 Alpha virt. eigenvalues -- 2.76615 2.77672 2.79750 2.80557 2.81389 Alpha virt. eigenvalues -- 2.83459 2.85425 2.86023 2.87467 2.87980 Alpha virt. eigenvalues -- 2.88844 2.89885 2.90233 2.91877 2.96315 Alpha virt. eigenvalues -- 2.96721 2.98460 3.00120 3.01749 3.02269 Alpha virt. eigenvalues -- 3.03496 3.03933 3.05434 3.08181 3.08628 Alpha virt. eigenvalues -- 3.08984 3.10285 3.11787 3.12314 3.13638 Alpha virt. eigenvalues -- 3.16390 3.18772 3.19382 3.21828 3.22889 Alpha virt. eigenvalues -- 3.24061 3.25296 3.26145 3.27992 3.29807 Alpha virt. eigenvalues -- 3.31192 3.31314 3.33037 3.34389 3.36085 Alpha virt. eigenvalues -- 3.37041 3.38518 3.39527 3.40582 3.40723 Alpha virt. eigenvalues -- 3.41863 3.42986 3.43769 3.44719 3.45222 Alpha virt. eigenvalues -- 3.46774 3.47544 3.50047 3.50499 3.52071 Alpha virt. eigenvalues -- 3.54485 3.55310 3.56080 3.56685 3.58421 Alpha virt. eigenvalues -- 3.59579 3.61418 3.62398 3.63165 3.66247 Alpha virt. eigenvalues -- 3.66950 3.69396 3.70438 3.71613 3.72703 Alpha virt. eigenvalues -- 3.73992 3.76739 3.77729 3.80260 3.81130 Alpha virt. eigenvalues -- 3.82127 3.83068 3.86253 3.88450 3.89976 Alpha virt. eigenvalues -- 3.91032 3.92066 3.93515 3.94846 3.95885 Alpha virt. eigenvalues -- 3.97493 3.98554 3.99271 3.99953 4.01481 Alpha virt. eigenvalues -- 4.02496 4.04137 4.04506 4.05012 4.07335 Alpha virt. eigenvalues -- 4.09128 4.10221 4.10569 4.11602 4.13082 Alpha virt. eigenvalues -- 4.14810 4.15275 4.15863 4.16831 4.17907 Alpha virt. eigenvalues -- 4.19573 4.20114 4.21325 4.22237 4.22878 Alpha virt. eigenvalues -- 4.23798 4.27488 4.27899 4.29900 4.30724 Alpha virt. eigenvalues -- 4.32477 4.33316 4.33999 4.35030 4.37363 Alpha virt. eigenvalues -- 4.37914 4.39883 4.42714 4.44622 4.45848 Alpha virt. eigenvalues -- 4.49047 4.51544 4.53951 4.54658 4.54885 Alpha virt. eigenvalues -- 4.57144 4.59153 4.59800 4.62589 4.63511 Alpha virt. eigenvalues -- 4.64783 4.66619 4.68385 4.69635 4.70898 Alpha virt. eigenvalues -- 4.72278 4.74336 4.75298 4.76738 4.77718 Alpha virt. eigenvalues -- 4.78641 4.82044 4.82487 4.83461 4.86298 Alpha virt. eigenvalues -- 4.95728 4.97190 4.97573 5.01093 5.05430 Alpha virt. eigenvalues -- 5.06754 5.08721 5.09818 5.11258 5.14284 Alpha virt. eigenvalues -- 5.16444 5.17491 5.21120 5.22538 5.23596 Alpha virt. eigenvalues -- 5.24289 5.25651 5.27832 5.29659 5.32088 Alpha virt. eigenvalues -- 5.33716 5.34236 5.35325 5.37068 5.38929 Alpha virt. eigenvalues -- 5.39929 5.40501 5.40991 5.43776 5.44346 Alpha virt. eigenvalues -- 5.47490 5.48614 5.50852 5.54118 5.57627 Alpha virt. eigenvalues -- 5.59469 5.62756 5.64982 5.65408 5.68115 Alpha virt. eigenvalues -- 5.69150 5.71560 5.72340 5.73026 5.75256 Alpha virt. eigenvalues -- 5.80193 5.90903 6.03461 6.04386 6.36291 Alpha virt. eigenvalues -- 6.49643 6.55990 6.62395 6.67325 6.68938 Alpha virt. eigenvalues -- 6.70593 6.82416 6.89749 6.90922 6.93839 Alpha virt. eigenvalues -- 7.09675 7.22618 7.27288 7.36431 7.42479 Alpha virt. eigenvalues -- 7.50273 7.78583 22.60169 22.70829 23.59422 Alpha virt. eigenvalues -- 23.64052 23.72233 23.80476 44.15161 44.33320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.168049 0.248270 0.275058 -0.030544 -0.016633 -0.057368 2 C 0.248270 4.943273 -0.035457 0.006642 -0.012242 0.012133 3 C 0.275058 -0.035457 4.877254 0.411671 0.398565 0.424853 4 H -0.030544 0.006642 0.411671 0.544472 -0.017902 -0.019841 5 H -0.016633 -0.012242 0.398565 -0.017902 0.527651 -0.013880 6 H -0.057368 0.012133 0.424853 -0.019841 -0.013880 0.548446 7 C 0.312970 -0.031743 -0.047489 -0.009380 0.006413 -0.002404 8 H -0.021564 -0.010509 0.007957 0.000281 -0.000346 -0.000222 9 H -0.028580 0.009603 -0.014618 0.002778 0.000025 0.000392 10 H -0.037472 -0.013064 0.001099 -0.001410 -0.000067 0.000067 11 C -0.051819 0.322757 -0.005111 -0.000379 0.000612 -0.000212 12 H 0.010467 -0.049579 -0.000889 0.000037 0.000076 0.000766 13 H 0.009069 -0.028839 -0.000147 0.000029 -0.000008 -0.000103 14 H -0.016459 -0.025700 0.000634 -0.000030 -0.000042 0.000140 15 C -0.041230 0.330585 -0.003187 -0.000084 0.002835 -0.009621 16 H -0.007544 -0.026657 -0.003553 -0.000097 0.000153 0.000875 17 H 0.011074 -0.036148 -0.000111 0.000022 0.000043 -0.000049 18 H -0.014078 -0.026290 0.000365 0.000167 -0.001550 -0.000770 19 O 0.145747 0.002213 -0.010785 0.000125 -0.000881 0.003101 20 H -0.012996 -0.001009 0.002796 0.000367 -0.000430 -0.000169 21 H -0.031779 -0.027072 0.001839 -0.000416 0.000513 -0.000247 22 O -0.051603 0.193263 0.000756 -0.000164 0.000059 0.000136 23 H 0.003400 -0.020982 -0.000631 0.000025 0.000025 -0.000049 7 8 9 10 11 12 1 C 0.312970 -0.021564 -0.028580 -0.037472 -0.051819 0.010467 2 C -0.031743 -0.010509 0.009603 -0.013064 0.322757 -0.049579 3 C -0.047489 0.007957 -0.014618 0.001099 -0.005111 -0.000889 4 H -0.009380 0.000281 0.002778 -0.001410 -0.000379 0.000037 5 H 0.006413 -0.000346 0.000025 -0.000067 0.000612 0.000076 6 H -0.002404 -0.000222 0.000392 0.000067 -0.000212 0.000766 7 C 4.879304 0.404990 0.413680 0.405707 0.002035 -0.004339 8 H 0.404990 0.518359 -0.018668 -0.014759 -0.002809 0.000573 9 H 0.413680 -0.018668 0.538586 -0.016992 -0.000133 -0.000075 10 H 0.405707 -0.014759 -0.016992 0.555892 0.002038 -0.000054 11 C 0.002035 -0.002809 -0.000133 0.002038 4.880056 0.414762 12 H -0.004339 0.000573 -0.000075 -0.000054 0.414762 0.561624 13 H 0.000423 -0.000228 0.000022 0.000085 0.402903 -0.017339 14 H 0.001330 0.000815 0.000288 -0.004234 0.413821 -0.016119 15 C 0.004143 0.000232 -0.000372 -0.000150 -0.048318 -0.007893 16 H -0.000007 -0.000009 -0.000024 -0.000029 0.008702 -0.000234 17 H -0.000444 -0.000026 0.000017 -0.000004 -0.013061 0.000760 18 H 0.000447 -0.000103 -0.000008 -0.000060 -0.005540 0.000122 19 O -0.040178 -0.000204 -0.005183 0.004272 0.003207 0.000011 20 H 0.001306 -0.000556 0.003419 0.000142 -0.000385 -0.000012 21 H 0.007521 0.000368 -0.000825 0.000123 0.001384 -0.000366 22 O -0.019079 0.013530 -0.000025 0.000715 -0.023429 0.004441 23 H 0.001182 -0.000699 0.000041 -0.000081 -0.000042 -0.000118 13 14 15 16 17 18 1 C 0.009069 -0.016459 -0.041230 -0.007544 0.011074 -0.014078 2 C -0.028839 -0.025700 0.330585 -0.026657 -0.036148 -0.026290 3 C -0.000147 0.000634 -0.003187 -0.003553 -0.000111 0.000365 4 H 0.000029 -0.000030 -0.000084 -0.000097 0.000022 0.000167 5 H -0.000008 -0.000042 0.002835 0.000153 0.000043 -0.001550 6 H -0.000103 0.000140 -0.009621 0.000875 -0.000049 -0.000770 7 C 0.000423 0.001330 0.004143 -0.000007 -0.000444 0.000447 8 H -0.000228 0.000815 0.000232 -0.000009 -0.000026 -0.000103 9 H 0.000022 0.000288 -0.000372 -0.000024 0.000017 -0.000008 10 H 0.000085 -0.004234 -0.000150 -0.000029 -0.000004 -0.000060 11 C 0.402903 0.413821 -0.048318 0.008702 -0.013061 -0.005540 12 H -0.017339 -0.016119 -0.007893 -0.000234 0.000760 0.000122 13 H 0.557114 -0.021686 -0.010092 0.000095 0.003360 0.000123 14 H -0.021686 0.550046 0.007494 -0.000351 -0.000053 -0.000281 15 C -0.010092 0.007494 4.878919 0.406694 0.414810 0.404817 16 H 0.000095 -0.000351 0.406694 0.534162 -0.019168 -0.015822 17 H 0.003360 -0.000053 0.414810 -0.019168 0.550564 -0.018766 18 H 0.000123 -0.000281 0.404817 -0.015822 -0.018766 0.573610 19 O -0.000146 -0.000032 -0.014152 0.007173 0.000115 0.000312 20 H 0.000022 -0.000007 0.000579 -0.000217 0.000027 -0.000040 21 H -0.000152 0.000030 0.007399 0.000120 -0.000535 0.000130 22 O -0.001388 0.001765 -0.036511 0.001643 -0.003757 0.005858 23 H 0.001872 -0.000613 -0.004522 -0.000392 0.004588 0.000381 19 20 21 22 23 1 C 0.145747 -0.012996 -0.031779 -0.051603 0.003400 2 C 0.002213 -0.001009 -0.027072 0.193263 -0.020982 3 C -0.010785 0.002796 0.001839 0.000756 -0.000631 4 H 0.000125 0.000367 -0.000416 -0.000164 0.000025 5 H -0.000881 -0.000430 0.000513 0.000059 0.000025 6 H 0.003101 -0.000169 -0.000247 0.000136 -0.000049 7 C -0.040178 0.001306 0.007521 -0.019079 0.001182 8 H -0.000204 -0.000556 0.000368 0.013530 -0.000699 9 H -0.005183 0.003419 -0.000825 -0.000025 0.000041 10 H 0.004272 0.000142 0.000123 0.000715 -0.000081 11 C 0.003207 -0.000385 0.001384 -0.023429 -0.000042 12 H 0.000011 -0.000012 -0.000366 0.004441 -0.000118 13 H -0.000146 0.000022 -0.000152 -0.001388 0.001872 14 H -0.000032 -0.000007 0.000030 0.001765 -0.000613 15 C -0.014152 0.000579 0.007399 -0.036511 -0.004522 16 H 0.007173 -0.000217 0.000120 0.001643 -0.000392 17 H 0.000115 0.000027 -0.000535 -0.003757 0.004588 18 H 0.000312 -0.000040 0.000130 0.005858 0.000381 19 O 7.393134 0.336623 0.308879 -0.056013 0.001970 20 H 0.336623 0.418838 -0.013422 0.001127 0.000100 21 H 0.308879 -0.013422 0.388361 0.096889 -0.005017 22 O -0.056013 0.001127 0.096889 7.926701 0.331550 23 H 0.001970 0.000100 -0.005017 0.331550 0.462853 Mulliken charges: 1 1 C 0.235565 2 C 0.276551 3 C -0.280870 4 H 0.113631 5 H 0.127011 6 H 0.114027 7 C -0.286390 8 H 0.123598 9 H 0.116652 10 H 0.118238 11 C -0.301038 12 H 0.103378 13 H 0.105012 14 H 0.109244 15 C -0.282373 16 H 0.114486 17 H 0.106743 18 H 0.096975 19 O -0.079307 20 H 0.263898 21 H 0.266276 22 O -0.386465 23 H 0.225159 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.235565 2 C 0.276551 3 C 0.073799 7 C 0.072098 11 C 0.016595 15 C 0.035831 19 O 0.450867 22 O -0.161306 Electronic spatial extent (au): = 977.4288 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8118 Y= -0.2250 Z= -1.0209 Tot= 3.9526 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7378 YY= -37.6780 ZZ= -46.4827 XY= -3.6605 XZ= 3.6567 YZ= 1.2350 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8950 YY= 1.9549 ZZ= -6.8499 XY= -3.6605 XZ= 3.6567 YZ= 1.2350 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.7023 YYY= -4.1983 ZZZ= 13.1007 XYY= 1.9073 XXY= 7.9125 XXZ= -7.0044 XZZ= 0.4605 YZZ= 4.1755 YYZ= -5.0510 XYZ= 0.8355 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -313.8629 YYYY= -410.1040 ZZZZ= -348.7738 XXXY= 32.7368 XXXZ= 29.4485 YYYX= 36.4406 YYYZ= 27.9404 ZZZX= 4.9373 ZZZY= 7.4377 XXYY= -132.8545 XXZZ= -116.2917 YYZZ= -125.6974 XXYZ= 1.8137 YYXZ= 1.0069 ZZXY= 16.7064 N-N= 4.591307867325D+02 E-N=-1.810650902284D+03 KE= 3.860658622921D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.254 -0.662 109.954 1.561 2.133 106.323 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010288 0.000024321 -0.000014262 2 6 -0.000031993 -0.000022606 0.000016122 3 6 -0.000084376 0.000051144 0.000378351 4 1 -0.001222842 -0.000761135 0.000285211 5 1 0.001123123 -0.000741649 0.000093872 6 1 -0.000154619 0.001058752 -0.000732871 7 6 0.000173495 0.000086264 0.000061361 8 1 0.000353525 0.000131010 0.000044826 9 1 0.000142492 0.000049665 -0.000052235 10 1 0.000127657 0.000100079 0.000249297 11 6 -0.000033482 -0.000089925 -0.000063174 12 1 0.000023026 -0.000053971 -0.000130664 13 1 -0.000068172 -0.000114118 -0.000028364 14 1 -0.000057375 -0.000163793 -0.000104319 15 6 -0.000023397 0.000048470 0.000068336 16 1 -0.000031605 0.000068605 0.000092612 17 1 -0.000028218 0.000040781 0.000134441 18 1 -0.000027695 0.000117099 0.000032257 19 8 -0.000023410 0.000119503 -0.000157917 20 1 0.000086515 0.000142463 -0.000279942 21 1 0.000039547 0.000057153 -0.000087079 22 8 -0.000084289 -0.000066254 0.000058004 23 1 -0.000187619 -0.000081859 0.000136137 ------------------------------------------------------------------- Cartesian Forces: Max 0.001222842 RMS 0.000306877 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt153 Step number 1 out of a maximum of 40 Point Number: 83 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 8.28769 # OF POINTS ALONG THE PATH = 153 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506276 0.564486 -0.012064 2 6 0 0.403167 -0.691626 -0.136581 3 6 0 -0.495608 1.229913 1.347744 4 1 0 -0.766000 2.280410 1.266405 5 1 0 -1.184052 0.737561 2.030755 6 1 0 0.502368 1.171760 1.778966 7 6 0 -0.377998 1.538623 -1.162386 8 1 0 -0.386874 1.037156 -2.127002 9 1 0 -1.186308 2.268642 -1.122352 10 1 0 0.555787 2.087227 -1.060126 11 6 0 1.847307 -0.296360 -0.411537 12 1 0 2.233970 0.342424 0.381577 13 1 0 2.462909 -1.193508 -0.446907 14 1 0 1.940825 0.224910 -1.360310 15 6 0 0.303358 -1.615877 1.073264 16 1 0 -0.727662 -1.877492 1.303072 17 1 0 0.853771 -2.532808 0.862809 18 1 0 0.752083 -1.160981 1.953052 19 8 0 -1.902772 -0.114866 -0.177704 20 1 0 -2.579714 0.485721 -0.529487 21 1 0 -1.680917 -0.840005 -0.842542 22 8 0 -0.165319 -1.360297 -1.297680 23 1 0 0.103957 -2.285013 -1.310967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555766 0.000000 3 C 1.513931 2.589079 0.000000 4 H 2.155537 3.488312 1.087783 0.000000 5 H 2.159270 3.042891 1.087598 1.771829 0.000000 6 H 2.143346 2.674204 1.088710 1.760847 1.759528 7 C 1.512825 2.576142 2.531775 2.569012 3.389332 8 H 2.170399 2.752204 3.481786 3.633817 4.244077 9 H 2.144605 3.501623 2.767201 2.425482 3.505182 10 H 2.131936 2.932278 2.763739 2.682758 3.795020 11 C 2.537713 1.522293 3.303609 4.035419 4.027769 12 H 2.777267 2.165546 3.028484 3.679475 3.815600 13 H 3.477885 2.142598 4.224519 5.042757 4.813331 14 H 2.814494 2.168397 3.778861 4.295534 4.639719 15 C 2.566598 1.525754 2.968537 4.044983 2.944122 16 H 2.782418 2.181204 3.116378 4.158240 2.752511 17 H 3.494046 2.142843 4.026668 5.094469 4.026430 18 H 2.902134 2.169931 2.763966 3.823510 2.712770 19 O 1.561780 2.377330 2.472960 3.019114 2.473960 20 H 2.138475 3.230805 2.901950 3.120208 2.926796 21 H 2.010490 2.205403 3.238344 3.875787 3.315332 22 O 2.339626 1.455489 3.717062 4.493340 4.064149 23 H 3.190482 2.001897 4.447800 5.314392 4.686366 6 7 8 9 10 6 H 0.000000 7 C 3.092117 0.000000 8 H 4.008173 1.087212 0.000000 9 H 3.531632 1.089906 1.779037 0.000000 10 H 2.983518 1.087831 1.769034 1.752620 0.000000 11 C 2.960159 2.980423 3.116512 4.035755 2.787505 12 H 2.374646 3.261456 3.693838 4.203620 2.817649 13 H 3.793774 4.005896 3.989968 5.075381 3.844005 14 H 3.580606 2.672444 2.581809 3.743317 2.340228 15 C 2.882454 3.925971 4.213870 4.704182 4.281128 16 H 3.322256 4.227362 4.514057 4.825294 4.790714 17 H 3.832316 4.711180 4.819005 5.581820 5.013103 18 H 2.352518 4.274447 4.772407 4.997778 4.434933 19 O 3.356882 2.455313 2.724860 2.662103 3.416488 20 H 3.911372 2.521253 2.768516 2.339204 3.560585 21 H 3.960585 2.730892 2.616891 3.160161 3.690376 22 O 4.040157 2.909858 2.546496 3.773905 3.530134 23 H 4.653568 3.856754 3.455956 4.736679 4.402676 11 12 13 14 15 11 C 0.000000 12 H 1.089304 0.000000 13 H 1.088619 1.760081 0.000000 14 H 1.086572 1.770287 1.766009 0.000000 15 C 2.515857 2.835602 2.674504 3.462958 0.000000 16 H 3.474238 3.814242 3.702702 4.316772 1.088236 17 H 2.759125 3.225444 2.469495 3.705260 1.089958 18 H 2.745608 2.631682 2.947505 3.783143 1.087342 19 O 3.761743 4.199351 4.505009 4.035746 2.947026 20 H 4.497119 4.901237 5.315512 4.603647 3.911218 21 H 3.595786 4.268834 4.177653 3.810399 2.865246 22 O 2.442923 3.387588 2.767528 2.636787 2.430300 23 H 2.793382 3.782206 2.739094 3.110664 2.484363 16 17 18 19 20 16 H 0.000000 17 H 1.767541 0.000000 18 H 1.767911 1.755244 0.000000 19 O 2.584653 3.811514 3.561283 0.000000 20 H 3.517548 4.778998 4.469396 0.970931 0.000000 21 H 2.566853 3.492627 3.719927 1.008492 1.631990 22 O 2.710652 2.661022 3.383580 2.413336 3.134838 23 H 2.773241 2.312774 3.512454 3.165562 3.935704 21 22 23 21 H 0.000000 22 O 1.665801 0.000000 23 H 2.343767 0.963216 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3442378 1.7461612 1.7312786 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.1886639449 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.1522763816 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.82D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000552 -0.000022 -0.000006 Rot= 1.000000 -0.000016 0.000209 0.000220 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6203532. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 731. Iteration 1 A*A^-1 deviation from orthogonality is 1.42D-15 for 1402 805. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 731. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 1420 766. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.137812849 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20779621D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27083 -19.18002 -10.30206 -10.27873 -10.19630 Alpha occ. eigenvalues -- -10.19498 -10.18599 -10.18441 -1.16596 -1.07271 Alpha occ. eigenvalues -- -0.86561 -0.79167 -0.74202 -0.71794 -0.70028 Alpha occ. eigenvalues -- -0.64136 -0.61284 -0.55211 -0.53061 -0.50899 Alpha occ. eigenvalues -- -0.49034 -0.47027 -0.45610 -0.43391 -0.42857 Alpha occ. eigenvalues -- -0.42433 -0.41653 -0.40777 -0.40015 -0.38870 Alpha occ. eigenvalues -- -0.38129 -0.36444 -0.33395 Alpha virt. eigenvalues -- -0.01689 0.01748 0.02623 0.04671 0.06031 Alpha virt. eigenvalues -- 0.06880 0.07361 0.07786 0.08649 0.09711 Alpha virt. eigenvalues -- 0.10022 0.11304 0.11813 0.12079 0.12501 Alpha virt. eigenvalues -- 0.13676 0.14519 0.15325 0.15659 0.17409 Alpha virt. eigenvalues -- 0.18248 0.19962 0.20775 0.21434 0.23150 Alpha virt. eigenvalues -- 0.24196 0.25356 0.25979 0.27665 0.28709 Alpha virt. eigenvalues -- 0.28914 0.31177 0.32458 0.34464 0.36427 Alpha virt. eigenvalues -- 0.36634 0.37835 0.38177 0.38314 0.38954 Alpha virt. eigenvalues -- 0.39861 0.40175 0.41074 0.41202 0.41407 Alpha virt. eigenvalues -- 0.42561 0.43177 0.43445 0.43899 0.45087 Alpha virt. eigenvalues -- 0.45698 0.46065 0.46543 0.48318 0.48970 Alpha virt. eigenvalues -- 0.49908 0.51257 0.53055 0.53848 0.55028 Alpha virt. eigenvalues -- 0.57465 0.58651 0.60302 0.62963 0.64601 Alpha virt. eigenvalues -- 0.65827 0.67176 0.67980 0.70198 0.72391 Alpha virt. eigenvalues -- 0.74247 0.76223 0.78270 0.79000 0.80871 Alpha virt. eigenvalues -- 0.82883 0.83843 0.84756 0.86615 0.87598 Alpha virt. eigenvalues -- 0.88488 0.89845 0.90876 0.92172 0.93593 Alpha virt. eigenvalues -- 0.94821 0.95520 0.96107 0.97409 0.98079 Alpha virt. eigenvalues -- 0.99895 1.01841 1.02791 1.02878 1.04524 Alpha virt. eigenvalues -- 1.06274 1.07170 1.07800 1.08408 1.10314 Alpha virt. eigenvalues -- 1.11178 1.12880 1.15569 1.16445 1.18205 Alpha virt. eigenvalues -- 1.18729 1.20340 1.21298 1.22263 1.23799 Alpha virt. eigenvalues -- 1.25360 1.26240 1.26514 1.28094 1.29262 Alpha virt. eigenvalues -- 1.30276 1.31067 1.32376 1.33810 1.34900 Alpha virt. eigenvalues -- 1.37875 1.38516 1.40272 1.40885 1.42769 Alpha virt. eigenvalues -- 1.43821 1.44170 1.45191 1.47115 1.48074 Alpha virt. eigenvalues -- 1.49165 1.50916 1.51725 1.52362 1.52926 Alpha virt. eigenvalues -- 1.53763 1.55885 1.56646 1.57318 1.58138 Alpha virt. eigenvalues -- 1.59783 1.60788 1.62003 1.64002 1.66609 Alpha virt. eigenvalues -- 1.67518 1.68096 1.71464 1.74723 1.79793 Alpha virt. eigenvalues -- 1.80675 1.82925 1.83828 1.87735 1.89488 Alpha virt. eigenvalues -- 1.90492 1.91956 1.96120 1.98558 2.00584 Alpha virt. eigenvalues -- 2.03207 2.04508 2.05588 2.08300 2.10450 Alpha virt. eigenvalues -- 2.11076 2.17310 2.18671 2.21527 2.25068 Alpha virt. eigenvalues -- 2.26304 2.29198 2.30130 2.41380 2.43183 Alpha virt. eigenvalues -- 2.44094 2.46902 2.47607 2.48293 2.49744 Alpha virt. eigenvalues -- 2.51685 2.53636 2.54764 2.57465 2.59343 Alpha virt. eigenvalues -- 2.61845 2.64809 2.65391 2.67781 2.69456 Alpha virt. eigenvalues -- 2.70733 2.72353 2.73593 2.74958 2.76232 Alpha virt. eigenvalues -- 2.76804 2.77677 2.79626 2.80389 2.81423 Alpha virt. eigenvalues -- 2.83514 2.85356 2.86022 2.87429 2.87881 Alpha virt. eigenvalues -- 2.88710 2.89910 2.90140 2.92036 2.96131 Alpha virt. eigenvalues -- 2.96804 2.98545 3.00082 3.01853 3.02190 Alpha virt. eigenvalues -- 3.03528 3.03913 3.05494 3.08195 3.08645 Alpha virt. eigenvalues -- 3.08932 3.10167 3.11810 3.12460 3.13544 Alpha virt. eigenvalues -- 3.16530 3.18590 3.19337 3.21874 3.22893 Alpha virt. eigenvalues -- 3.24113 3.25165 3.26138 3.27962 3.29823 Alpha virt. eigenvalues -- 3.31158 3.31283 3.33030 3.34600 3.36121 Alpha virt. eigenvalues -- 3.37005 3.38517 3.39474 3.40647 3.40673 Alpha virt. eigenvalues -- 3.42016 3.43051 3.43727 3.44710 3.45294 Alpha virt. eigenvalues -- 3.46896 3.47652 3.50007 3.50512 3.52153 Alpha virt. eigenvalues -- 3.54605 3.55350 3.56190 3.56608 3.58384 Alpha virt. eigenvalues -- 3.59478 3.61498 3.62306 3.63329 3.66250 Alpha virt. eigenvalues -- 3.67018 3.69357 3.70423 3.71451 3.72726 Alpha virt. eigenvalues -- 3.73988 3.76803 3.77711 3.80120 3.81031 Alpha virt. eigenvalues -- 3.82079 3.82981 3.86258 3.88473 3.89940 Alpha virt. eigenvalues -- 3.91021 3.92057 3.93614 3.94802 3.95919 Alpha virt. eigenvalues -- 3.97601 3.98676 3.99225 4.00140 4.01497 Alpha virt. eigenvalues -- 4.02548 4.04125 4.04542 4.05010 4.07251 Alpha virt. eigenvalues -- 4.09110 4.10270 4.10590 4.11821 4.13128 Alpha virt. eigenvalues -- 4.15068 4.15319 4.15702 4.16891 4.18108 Alpha virt. eigenvalues -- 4.19425 4.20060 4.21271 4.22322 4.23059 Alpha virt. eigenvalues -- 4.23778 4.27428 4.27940 4.29938 4.30696 Alpha virt. eigenvalues -- 4.32602 4.33374 4.33945 4.35004 4.37337 Alpha virt. eigenvalues -- 4.37851 4.39833 4.42762 4.44714 4.45801 Alpha virt. eigenvalues -- 4.48971 4.51723 4.53733 4.54734 4.54840 Alpha virt. eigenvalues -- 4.57093 4.59031 4.59776 4.62665 4.63563 Alpha virt. eigenvalues -- 4.64720 4.66586 4.68481 4.69692 4.70916 Alpha virt. eigenvalues -- 4.72310 4.74310 4.75241 4.76737 4.77715 Alpha virt. eigenvalues -- 4.78667 4.82094 4.82375 4.83426 4.86341 Alpha virt. eigenvalues -- 4.95636 4.97072 4.97529 5.01076 5.05299 Alpha virt. eigenvalues -- 5.06817 5.08717 5.09717 5.11159 5.14370 Alpha virt. eigenvalues -- 5.16431 5.17521 5.21138 5.22457 5.23601 Alpha virt. eigenvalues -- 5.24173 5.25675 5.27682 5.29688 5.32338 Alpha virt. eigenvalues -- 5.33726 5.34120 5.35329 5.37067 5.38908 Alpha virt. eigenvalues -- 5.39977 5.40503 5.40796 5.43823 5.44254 Alpha virt. eigenvalues -- 5.47403 5.48491 5.50829 5.54084 5.57646 Alpha virt. eigenvalues -- 5.59489 5.62769 5.64964 5.65414 5.68203 Alpha virt. eigenvalues -- 5.69043 5.71715 5.72283 5.72991 5.75142 Alpha virt. eigenvalues -- 5.80163 5.90869 6.03491 6.04366 6.36278 Alpha virt. eigenvalues -- 6.49642 6.56011 6.62363 6.67294 6.68950 Alpha virt. eigenvalues -- 6.70629 6.82468 6.89767 6.90990 6.93831 Alpha virt. eigenvalues -- 7.09766 7.22718 7.27258 7.36411 7.42468 Alpha virt. eigenvalues -- 7.50274 7.78534 22.60207 22.70793 23.59316 Alpha virt. eigenvalues -- 23.64451 23.72206 23.80756 44.15274 44.33329 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167717 0.247423 0.276580 -0.030082 -0.016281 -0.057210 2 C 0.247423 4.945930 -0.036162 0.006841 -0.013077 0.011926 3 C 0.276580 -0.036162 4.875990 0.411145 0.399101 0.424655 4 H -0.030082 0.006841 0.411145 0.544436 -0.018073 -0.019685 5 H -0.016281 -0.013077 0.399101 -0.018073 0.528116 -0.013872 6 H -0.057210 0.011926 0.424655 -0.019685 -0.013872 0.547973 7 C 0.312919 -0.031999 -0.048024 -0.009311 0.006496 -0.002714 8 H -0.021637 -0.010290 0.007958 0.000268 -0.000342 -0.000220 9 H -0.028756 0.009621 -0.014665 0.002863 0.000013 0.000409 10 H -0.037079 -0.013196 0.001092 -0.001341 -0.000073 0.000079 11 C -0.051705 0.322570 -0.005133 -0.000385 0.000626 -0.000048 12 H 0.010540 -0.049573 -0.000860 0.000035 0.000077 0.000783 13 H 0.009068 -0.028865 -0.000146 0.000029 -0.000009 -0.000103 14 H -0.016573 -0.025570 0.000640 -0.000030 -0.000041 0.000135 15 C -0.041691 0.330204 -0.002584 -0.000090 0.003024 -0.009494 16 H -0.007347 -0.026822 -0.003777 -0.000102 0.000164 0.000884 17 H 0.011072 -0.036055 -0.000125 0.000022 0.000049 -0.000058 18 H -0.014328 -0.026223 0.000642 0.000167 -0.001728 -0.000764 19 O 0.145875 0.002388 -0.010431 -0.000036 -0.000913 0.003139 20 H -0.012834 -0.001021 0.002694 0.000393 -0.000438 -0.000166 21 H -0.031877 -0.026994 0.001785 -0.000413 0.000511 -0.000252 22 O -0.051244 0.192877 0.000760 -0.000166 0.000062 0.000131 23 H 0.003382 -0.020943 -0.000632 0.000025 0.000024 -0.000047 7 8 9 10 11 12 1 C 0.312919 -0.021637 -0.028756 -0.037079 -0.051705 0.010540 2 C -0.031999 -0.010290 0.009621 -0.013196 0.322570 -0.049573 3 C -0.048024 0.007958 -0.014665 0.001092 -0.005133 -0.000860 4 H -0.009311 0.000268 0.002863 -0.001341 -0.000385 0.000035 5 H 0.006496 -0.000342 0.000013 -0.000073 0.000626 0.000077 6 H -0.002714 -0.000220 0.000409 0.000079 -0.000048 0.000783 7 C 4.879040 0.404973 0.413887 0.405428 0.002073 -0.004412 8 H 0.404973 0.518315 -0.018703 -0.014764 -0.002910 0.000587 9 H 0.413887 -0.018703 0.538799 -0.016925 -0.000134 -0.000076 10 H 0.405428 -0.014764 -0.016925 0.555917 0.002120 -0.000064 11 C 0.002073 -0.002910 -0.000134 0.002120 4.879938 0.414764 12 H -0.004412 0.000587 -0.000076 -0.000064 0.414764 0.561589 13 H 0.000422 -0.000227 0.000021 0.000085 0.402918 -0.017342 14 H 0.001377 0.000806 0.000288 -0.004233 0.413792 -0.016123 15 C 0.004173 0.000221 -0.000372 -0.000149 -0.048350 -0.007892 16 H -0.000018 -0.000008 -0.000023 -0.000029 0.008710 -0.000235 17 H -0.000437 -0.000026 0.000017 -0.000004 -0.013094 0.000757 18 H 0.000438 -0.000103 -0.000008 -0.000061 -0.005531 0.000139 19 O -0.040197 -0.000193 -0.005166 0.004263 0.003217 0.000013 20 H 0.001263 -0.000560 0.003434 0.000143 -0.000387 -0.000012 21 H 0.007608 0.000365 -0.000827 0.000116 0.001387 -0.000366 22 O -0.018979 0.013478 -0.000033 0.000714 -0.023311 0.004442 23 H 0.001171 -0.000695 0.000041 -0.000080 -0.000053 -0.000118 13 14 15 16 17 18 1 C 0.009068 -0.016573 -0.041691 -0.007347 0.011072 -0.014328 2 C -0.028865 -0.025570 0.330204 -0.026822 -0.036055 -0.026223 3 C -0.000146 0.000640 -0.002584 -0.003777 -0.000125 0.000642 4 H 0.000029 -0.000030 -0.000090 -0.000102 0.000022 0.000167 5 H -0.000009 -0.000041 0.003024 0.000164 0.000049 -0.001728 6 H -0.000103 0.000135 -0.009494 0.000884 -0.000058 -0.000764 7 C 0.000422 0.001377 0.004173 -0.000018 -0.000437 0.000438 8 H -0.000227 0.000806 0.000221 -0.000008 -0.000026 -0.000103 9 H 0.000021 0.000288 -0.000372 -0.000023 0.000017 -0.000008 10 H 0.000085 -0.004233 -0.000149 -0.000029 -0.000004 -0.000061 11 C 0.402918 0.413792 -0.048350 0.008710 -0.013094 -0.005531 12 H -0.017342 -0.016123 -0.007892 -0.000235 0.000757 0.000139 13 H 0.557139 -0.021676 -0.010073 0.000093 0.003366 0.000127 14 H -0.021676 0.550033 0.007488 -0.000351 -0.000054 -0.000279 15 C -0.010073 0.007488 4.879614 0.406837 0.414723 0.404822 16 H 0.000093 -0.000351 0.406837 0.534160 -0.019168 -0.015879 17 H 0.003366 -0.000054 0.414723 -0.019168 0.550473 -0.018657 18 H 0.000127 -0.000279 0.404822 -0.015879 -0.018657 0.573193 19 O -0.000146 -0.000031 -0.014256 0.007193 0.000105 0.000320 20 H 0.000022 -0.000007 0.000587 -0.000219 0.000027 -0.000040 21 H -0.000154 0.000032 0.007419 0.000135 -0.000534 0.000126 22 O -0.001389 0.001739 -0.036503 0.001641 -0.003737 0.005850 23 H 0.001867 -0.000609 -0.004496 -0.000390 0.004584 0.000381 19 20 21 22 23 1 C 0.145875 -0.012834 -0.031877 -0.051244 0.003382 2 C 0.002388 -0.001021 -0.026994 0.192877 -0.020943 3 C -0.010431 0.002694 0.001785 0.000760 -0.000632 4 H -0.000036 0.000393 -0.000413 -0.000166 0.000025 5 H -0.000913 -0.000438 0.000511 0.000062 0.000024 6 H 0.003139 -0.000166 -0.000252 0.000131 -0.000047 7 C -0.040197 0.001263 0.007608 -0.018979 0.001171 8 H -0.000193 -0.000560 0.000365 0.013478 -0.000695 9 H -0.005166 0.003434 -0.000827 -0.000033 0.000041 10 H 0.004263 0.000143 0.000116 0.000714 -0.000080 11 C 0.003217 -0.000387 0.001387 -0.023311 -0.000053 12 H 0.000013 -0.000012 -0.000366 0.004442 -0.000118 13 H -0.000146 0.000022 -0.000154 -0.001389 0.001867 14 H -0.000031 -0.000007 0.000032 0.001739 -0.000609 15 C -0.014256 0.000587 0.007419 -0.036503 -0.004496 16 H 0.007193 -0.000219 0.000135 0.001641 -0.000390 17 H 0.000105 0.000027 -0.000534 -0.003737 0.004584 18 H 0.000320 -0.000040 0.000126 0.005850 0.000381 19 O 7.393291 0.336674 0.308757 -0.056302 0.001982 20 H 0.336674 0.418818 -0.013452 0.001154 0.000100 21 H 0.308757 -0.013452 0.388036 0.097300 -0.005044 22 O -0.056302 0.001154 0.097300 7.925871 0.331601 23 H 0.001982 0.000100 -0.005044 0.331601 0.462683 Mulliken charges: 1 1 C 0.234067 2 C 0.277009 3 C -0.280504 4 H 0.113491 5 H 0.126583 6 H 0.114519 7 C -0.285175 8 H 0.123708 9 H 0.116295 10 H 0.118043 11 C -0.301073 12 H 0.103349 13 H 0.104973 14 H 0.109248 15 C -0.283162 16 H 0.114550 17 H 0.106754 18 H 0.097396 19 O -0.079544 20 H 0.263828 21 H 0.266337 22 O -0.385956 23 H 0.225265 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.234067 2 C 0.277009 3 C 0.074089 7 C 0.072870 11 C 0.016497 15 C 0.035538 19 O 0.450622 22 O -0.160690 Electronic spatial extent (au): = 977.3689 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8024 Y= -0.2237 Z= -1.0296 Tot= 3.9456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.7802 YY= -37.6545 ZZ= -46.4711 XY= -3.6561 XZ= 3.6905 YZ= 1.2175 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8550 YY= 1.9808 ZZ= -6.8358 XY= -3.6561 XZ= 3.6905 YZ= 1.2175 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.4981 YYY= -4.2596 ZZZ= 13.0785 XYY= 1.8565 XXY= 7.9818 XXZ= -7.0873 XZZ= 0.4350 YZZ= 4.1846 YYZ= -5.0278 XYZ= 0.8686 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.1817 YYYY= -410.0940 ZZZZ= -348.7604 XXXY= 32.6853 XXXZ= 29.8163 YYYX= 36.3822 YYYZ= 28.0241 ZZZX= 5.0159 ZZZY= 7.4014 XXYY= -132.6797 XXZZ= -116.2453 YYZZ= -125.7173 XXYZ= 1.7751 YYXZ= 1.0949 ZZXY= 16.7703 N-N= 4.591522763816D+02 E-N=-1.810693001829D+03 KE= 3.860661100175D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.264 -0.671 109.966 1.578 2.133 106.309 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007769 0.000022736 -0.000013143 2 6 -0.000030087 -0.000023114 0.000016287 3 6 -0.000075164 0.000061094 0.000379561 4 1 -0.001196625 -0.000786591 0.000279601 5 1 0.001129439 -0.000689579 0.000075901 6 1 -0.000205261 0.001060798 -0.000725876 7 6 0.000171181 0.000085039 0.000061046 8 1 0.000345371 0.000128562 0.000045726 9 1 0.000141960 0.000050073 -0.000049024 10 1 0.000125635 0.000097159 0.000245821 11 6 -0.000031369 -0.000092099 -0.000059661 12 1 0.000026542 -0.000061292 -0.000122838 13 1 -0.000067899 -0.000117371 -0.000030346 14 1 -0.000053865 -0.000160404 -0.000098150 15 6 -0.000024610 0.000043480 0.000066064 16 1 -0.000031837 0.000063463 0.000088213 17 1 -0.000029717 0.000034820 0.000125885 18 1 -0.000023761 0.000111717 0.000031016 19 8 -0.000020870 0.000116681 -0.000152881 20 1 0.000087575 0.000140602 -0.000269634 21 1 0.000038912 0.000056918 -0.000082662 22 8 -0.000081991 -0.000064249 0.000056397 23 1 -0.000185791 -0.000078441 0.000132697 ------------------------------------------------------------------- Cartesian Forces: Max 0.001196625 RMS 0.000304271 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt154 Step number 1 out of a maximum of 40 Point Number: 84 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 8.38751 # OF POINTS ALONG THE PATH = 154 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506372 0.564812 -0.012254 2 6 0 0.402389 -0.692111 -0.136164 3 6 0 -0.497868 1.228032 1.347958 4 1 0 -0.795062 2.271692 1.271347 5 1 0 -1.165451 0.717439 2.038139 6 1 0 0.506875 1.194406 1.766263 7 6 0 -0.374222 1.540452 -1.160871 8 1 0 -0.379032 1.040045 -2.126074 9 1 0 -1.183221 2.269819 -1.123379 10 1 0 0.558788 2.089585 -1.054449 11 6 0 1.846593 -0.298455 -0.412973 12 1 0 2.234629 0.341090 0.378821 13 1 0 2.461375 -1.196184 -0.447703 14 1 0 1.939587 0.221330 -1.362609 15 6 0 0.302795 -1.614806 1.074775 16 1 0 -0.728230 -1.876068 1.305107 17 1 0 0.853194 -2.532034 0.865636 18 1 0 0.751638 -1.158407 1.953761 19 8 0 -1.903103 -0.112297 -0.180941 20 1 0 -2.577878 0.488998 -0.535642 21 1 0 -1.679969 -0.838771 -0.844408 22 8 0 -0.167233 -1.361580 -1.296401 23 1 0 0.099776 -2.286988 -1.307940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.555974 0.000000 3 C 1.513311 2.588441 0.000000 4 H 2.155089 3.492721 1.087851 0.000000 5 H 2.159118 3.028621 1.087530 1.772247 0.000000 6 H 2.141537 2.681248 1.088861 1.760831 1.760139 7 C 1.512831 2.576332 2.531228 2.574394 3.396625 8 H 2.170321 2.751495 3.481143 3.637651 4.250082 9 H 2.144708 3.501683 2.768129 2.425982 3.522130 10 H 2.132057 2.933520 2.762309 2.697294 3.797352 11 C 2.538159 1.522273 3.305682 4.052274 4.014025 12 H 2.777783 2.165599 3.031902 3.701736 3.802041 13 H 3.478254 2.142562 4.225913 5.058228 4.795335 14 H 2.814987 2.168299 3.781773 4.315091 4.631681 15 C 2.566539 1.525667 2.966044 4.043364 2.919450 16 H 2.782546 2.181127 3.112931 4.148436 2.730345 17 H 3.494219 2.142929 4.024438 5.094814 4.001095 18 H 2.901257 2.169606 2.761042 3.824075 2.683496 19 O 1.561342 2.377705 2.471579 3.003382 2.481313 20 H 2.137947 3.230571 2.901821 3.101877 2.944739 21 H 2.009939 2.204389 3.236589 3.864513 3.315961 22 O 2.339880 1.455613 3.715918 4.493124 4.054370 23 H 3.190451 2.002065 4.445935 5.313663 4.671576 6 7 8 9 10 6 H 0.000000 7 C 3.076392 0.000000 8 H 3.994864 1.087220 0.000000 9 H 3.516102 1.089891 1.778893 0.000000 10 H 2.959806 1.087832 1.769017 1.752664 0.000000 11 C 2.961848 2.978749 3.111222 4.034908 2.787951 12 H 2.374505 3.258101 3.687039 4.202178 2.814239 13 H 3.799557 4.004796 3.985669 5.074721 3.845030 14 H 3.576224 2.671047 2.574716 3.742388 2.343490 15 C 2.900255 3.925827 4.214090 4.704300 4.280379 16 H 3.341551 4.228354 4.516487 4.826276 4.790650 17 H 3.849340 4.711520 4.819591 5.582200 5.013259 18 H 2.372930 4.272275 4.770394 4.996520 4.431250 19 O 3.362599 2.455467 2.726577 2.660995 3.416461 20 H 3.913064 2.520430 2.769124 2.337054 3.559453 21 H 3.966320 2.732367 2.620125 3.160366 3.692075 22 O 4.045664 2.912560 2.549710 3.774815 3.534995 23 H 4.662248 3.859481 3.459443 4.737576 4.407872 11 12 13 14 15 11 C 0.000000 12 H 1.089278 0.000000 13 H 1.088614 1.760048 0.000000 14 H 1.086570 1.770302 1.765973 0.000000 15 C 2.515847 2.835819 2.674445 3.462850 0.000000 16 H 3.474244 3.814752 3.702454 4.316600 1.088266 17 H 2.758724 3.224934 2.468928 3.704908 1.089947 18 H 2.745883 2.632146 2.948162 3.783280 1.087371 19 O 3.761478 4.199967 4.504957 4.034093 2.949634 20 H 4.495672 4.900851 5.314286 4.600326 3.913785 21 H 3.593705 4.267604 4.175626 3.807037 2.866504 22 O 2.442576 3.387388 2.767169 2.636035 2.430540 23 H 2.794029 3.782797 2.739893 3.111198 2.484024 16 17 18 19 20 16 H 0.000000 17 H 1.767576 0.000000 18 H 1.767993 1.755329 0.000000 19 O 2.588350 3.814134 3.563559 0.000000 20 H 3.521803 4.781471 4.471772 0.970922 0.000000 21 H 2.569476 3.494038 3.720837 1.008831 1.632344 22 O 2.710582 2.661886 3.383660 2.412095 3.132826 23 H 2.771725 2.313465 3.512451 3.164005 3.933493 21 22 23 21 H 0.000000 22 O 1.663129 0.000000 23 H 2.340873 0.963227 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3447755 1.7459627 1.7314725 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2091553319 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.1727615559 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.84D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000529 -0.000034 0.000007 Rot= 1.000000 -0.000015 0.000208 0.000222 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1425. Iteration 1 A*A^-1 deviation from orthogonality is 1.81D-15 for 1423 676. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1425. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 1315 497. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.138047581 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20696839D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.56D-02 5.58D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 9.07D-03 1.21D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 9.93D-05 1.08D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.13D-07 7.82D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 7.81D-10 2.16D-06. 43 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 7.77D-13 7.88D-08. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 8.55D-16 3.61D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 381 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27075 -19.18017 -10.30198 -10.27877 -10.19630 Alpha occ. eigenvalues -- -10.19499 -10.18602 -10.18440 -1.16593 -1.07280 Alpha occ. eigenvalues -- -0.86568 -0.79169 -0.74210 -0.71787 -0.70034 Alpha occ. eigenvalues -- -0.64126 -0.61288 -0.55216 -0.53067 -0.50897 Alpha occ. eigenvalues -- -0.49020 -0.47033 -0.45625 -0.43407 -0.42871 Alpha occ. eigenvalues -- -0.42417 -0.41652 -0.40764 -0.40024 -0.38882 Alpha occ. eigenvalues -- -0.38126 -0.36449 -0.33407 Alpha virt. eigenvalues -- -0.01682 0.01768 0.02622 0.04669 0.06030 Alpha virt. eigenvalues -- 0.06897 0.07343 0.07821 0.08680 0.09712 Alpha virt. eigenvalues -- 0.10006 0.11337 0.11818 0.12078 0.12484 Alpha virt. eigenvalues -- 0.13684 0.14533 0.15346 0.15655 0.17387 Alpha virt. eigenvalues -- 0.18264 0.19881 0.20695 0.21422 0.23204 Alpha virt. eigenvalues -- 0.24187 0.25332 0.25970 0.27729 0.28702 Alpha virt. eigenvalues -- 0.28852 0.31230 0.32441 0.34484 0.36416 Alpha virt. eigenvalues -- 0.36667 0.37787 0.38156 0.38335 0.38997 Alpha virt. eigenvalues -- 0.39896 0.40229 0.41095 0.41199 0.41372 Alpha virt. eigenvalues -- 0.42535 0.43208 0.43417 0.43898 0.45101 Alpha virt. eigenvalues -- 0.45692 0.46067 0.46532 0.48309 0.48946 Alpha virt. eigenvalues -- 0.49884 0.51337 0.53028 0.53827 0.55054 Alpha virt. eigenvalues -- 0.57399 0.58709 0.60303 0.62947 0.64574 Alpha virt. eigenvalues -- 0.65866 0.67121 0.67912 0.70246 0.72324 Alpha virt. eigenvalues -- 0.74335 0.76351 0.78197 0.79114 0.80797 Alpha virt. eigenvalues -- 0.82841 0.83804 0.84762 0.86468 0.87591 Alpha virt. eigenvalues -- 0.88433 0.89866 0.90891 0.92065 0.93656 Alpha virt. eigenvalues -- 0.94869 0.95496 0.96301 0.97416 0.98197 Alpha virt. eigenvalues -- 0.99977 1.01851 1.02792 1.02986 1.04548 Alpha virt. eigenvalues -- 1.06356 1.07184 1.07745 1.08438 1.10380 Alpha virt. eigenvalues -- 1.11255 1.12985 1.15509 1.16470 1.18137 Alpha virt. eigenvalues -- 1.18753 1.20295 1.21336 1.22338 1.23993 Alpha virt. eigenvalues -- 1.25159 1.26204 1.26574 1.27996 1.29342 Alpha virt. eigenvalues -- 1.30228 1.31026 1.32369 1.33833 1.34846 Alpha virt. eigenvalues -- 1.37841 1.38461 1.40341 1.40995 1.42735 Alpha virt. eigenvalues -- 1.44070 1.44178 1.45140 1.47164 1.48107 Alpha virt. eigenvalues -- 1.49092 1.50961 1.51752 1.52319 1.52858 Alpha virt. eigenvalues -- 1.53782 1.55863 1.56525 1.57402 1.58228 Alpha virt. eigenvalues -- 1.59726 1.60922 1.61979 1.63877 1.66583 Alpha virt. eigenvalues -- 1.67554 1.68086 1.71570 1.74746 1.79944 Alpha virt. eigenvalues -- 1.80724 1.82792 1.83934 1.87766 1.89581 Alpha virt. eigenvalues -- 1.90515 1.91910 1.96198 1.98703 2.00580 Alpha virt. eigenvalues -- 2.03194 2.04383 2.05621 2.08247 2.10281 Alpha virt. eigenvalues -- 2.11177 2.17197 2.18744 2.21650 2.24972 Alpha virt. eigenvalues -- 2.26450 2.29260 2.30203 2.41438 2.43255 Alpha virt. eigenvalues -- 2.43953 2.46867 2.47628 2.48346 2.49741 Alpha virt. eigenvalues -- 2.51647 2.53647 2.54797 2.57426 2.59138 Alpha virt. eigenvalues -- 2.61520 2.65070 2.65158 2.67845 2.69407 Alpha virt. eigenvalues -- 2.70522 2.72399 2.73769 2.75020 2.76237 Alpha virt. eigenvalues -- 2.77088 2.77690 2.79486 2.80247 2.81480 Alpha virt. eigenvalues -- 2.83561 2.85245 2.86046 2.87422 2.87776 Alpha virt. eigenvalues -- 2.88592 2.89927 2.90059 2.92214 2.95951 Alpha virt. eigenvalues -- 2.96878 2.98625 3.00054 3.01915 3.02159 Alpha virt. eigenvalues -- 3.03559 3.03884 3.05555 3.08172 3.08669 Alpha virt. eigenvalues -- 3.08924 3.10066 3.11816 3.12620 3.13459 Alpha virt. eigenvalues -- 3.16677 3.18408 3.19304 3.21915 3.22899 Alpha virt. eigenvalues -- 3.24142 3.25057 3.26136 3.27931 3.29849 Alpha virt. eigenvalues -- 3.31109 3.31263 3.33025 3.34808 3.36159 Alpha virt. eigenvalues -- 3.36946 3.38492 3.39429 3.40561 3.40755 Alpha virt. eigenvalues -- 3.42164 3.43097 3.43686 3.44707 3.45369 Alpha virt. eigenvalues -- 3.47011 3.47785 3.49868 3.50619 3.52196 Alpha virt. eigenvalues -- 3.54690 3.55348 3.56272 3.56605 3.58359 Alpha virt. eigenvalues -- 3.59370 3.61626 3.62221 3.63496 3.66257 Alpha virt. eigenvalues -- 3.67103 3.69331 3.70406 3.71280 3.72767 Alpha virt. eigenvalues -- 3.73963 3.76868 3.77686 3.79978 3.80956 Alpha virt. eigenvalues -- 3.82034 3.82914 3.86262 3.88514 3.89895 Alpha virt. eigenvalues -- 3.91001 3.92060 3.93711 3.94787 3.95955 Alpha virt. eigenvalues -- 3.97717 3.98733 3.99261 4.00333 4.01520 Alpha virt. eigenvalues -- 4.02598 4.04071 4.04570 4.05034 4.07185 Alpha virt. eigenvalues -- 4.09067 4.10259 4.10633 4.12016 4.13189 Alpha virt. eigenvalues -- 4.15070 4.15381 4.15753 4.16909 4.18328 Alpha virt. eigenvalues -- 4.19275 4.20026 4.21235 4.22394 4.23234 Alpha virt. eigenvalues -- 4.23757 4.27346 4.28006 4.29959 4.30682 Alpha virt. eigenvalues -- 4.32688 4.33462 4.33878 4.34989 4.37246 Alpha virt. eigenvalues -- 4.37801 4.39832 4.42823 4.44830 4.45767 Alpha virt. eigenvalues -- 4.48883 4.51867 4.53433 4.54655 4.55070 Alpha virt. eigenvalues -- 4.57055 4.58902 4.59761 4.62746 4.63595 Alpha virt. eigenvalues -- 4.64683 4.66546 4.68599 4.69747 4.70921 Alpha virt. eigenvalues -- 4.72363 4.74241 4.75209 4.76694 4.77706 Alpha virt. eigenvalues -- 4.78745 4.82091 4.82281 4.83410 4.86390 Alpha virt. eigenvalues -- 4.95503 4.96982 4.97507 5.01069 5.05181 Alpha virt. eigenvalues -- 5.06903 5.08732 5.09617 5.11073 5.14475 Alpha virt. eigenvalues -- 5.16429 5.17553 5.21155 5.22351 5.23610 Alpha virt. eigenvalues -- 5.24068 5.25685 5.27537 5.29728 5.32576 Alpha virt. eigenvalues -- 5.33717 5.34017 5.35346 5.37064 5.38881 Alpha virt. eigenvalues -- 5.39985 5.40504 5.40689 5.43849 5.44220 Alpha virt. eigenvalues -- 5.47276 5.48419 5.50816 5.54045 5.57666 Alpha virt. eigenvalues -- 5.59514 5.62791 5.64948 5.65419 5.68237 Alpha virt. eigenvalues -- 5.68966 5.71857 5.72230 5.72985 5.75036 Alpha virt. eigenvalues -- 5.80123 5.90829 6.03522 6.04347 6.36269 Alpha virt. eigenvalues -- 6.49643 6.56031 6.62336 6.67261 6.68962 Alpha virt. eigenvalues -- 6.70664 6.82523 6.89784 6.91057 6.93838 Alpha virt. eigenvalues -- 7.09857 7.22810 7.27228 7.36391 7.42463 Alpha virt. eigenvalues -- 7.50277 7.78491 22.60251 22.70744 23.59228 Alpha virt. eigenvalues -- 23.64869 23.72177 23.81048 44.15406 44.33340 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.167182 0.246611 0.278190 -0.029620 -0.015950 -0.056989 2 C 0.246611 4.948665 -0.036892 0.007031 -0.013903 0.011667 3 C 0.278190 -0.036892 4.874608 0.410623 0.399673 0.424443 4 H -0.029620 0.007031 0.410623 0.544388 -0.018245 -0.019525 5 H -0.015950 -0.013903 0.399673 -0.018245 0.528640 -0.013873 6 H -0.056989 0.011667 0.424443 -0.019525 -0.013873 0.547479 7 C 0.312901 -0.032244 -0.048602 -0.009249 0.006571 -0.003020 8 H -0.021719 -0.010075 0.007964 0.000255 -0.000338 -0.000218 9 H -0.028985 0.009642 -0.014701 0.002942 0.000001 0.000426 10 H -0.036651 -0.013329 0.001067 -0.001268 -0.000079 0.000093 11 C -0.051627 0.322419 -0.005121 -0.000390 0.000639 0.000115 12 H 0.010585 -0.049534 -0.000816 0.000032 0.000078 0.000792 13 H 0.009074 -0.028901 -0.000148 0.000029 -0.000010 -0.000102 14 H -0.016678 -0.025451 0.000645 -0.000030 -0.000041 0.000130 15 C -0.042222 0.329833 -0.001964 -0.000094 0.003211 -0.009338 16 H -0.007174 -0.026940 -0.003993 -0.000107 0.000175 0.000889 17 H 0.011074 -0.035981 -0.000138 0.000023 0.000056 -0.000066 18 H -0.014550 -0.026203 0.000895 0.000166 -0.001914 -0.000752 19 O 0.146024 0.002538 -0.010060 -0.000200 -0.000941 0.003173 20 H -0.012659 -0.001028 0.002580 0.000420 -0.000443 -0.000164 21 H -0.031978 -0.026913 0.001732 -0.000409 0.000508 -0.000256 22 O -0.050875 0.192481 0.000755 -0.000168 0.000066 0.000126 23 H 0.003365 -0.020906 -0.000631 0.000025 0.000022 -0.000046 7 8 9 10 11 12 1 C 0.312901 -0.021719 -0.028985 -0.036651 -0.051627 0.010585 2 C -0.032244 -0.010075 0.009642 -0.013329 0.322419 -0.049534 3 C -0.048602 0.007964 -0.014701 0.001067 -0.005121 -0.000816 4 H -0.009249 0.000255 0.002942 -0.001268 -0.000390 0.000032 5 H 0.006571 -0.000338 0.000001 -0.000079 0.000639 0.000078 6 H -0.003020 -0.000218 0.000426 0.000093 0.000115 0.000792 7 C 4.878796 0.404964 0.414152 0.405113 0.002110 -0.004481 8 H 0.404964 0.518260 -0.018735 -0.014772 -0.003009 0.000601 9 H 0.414152 -0.018735 0.538970 -0.016861 -0.000137 -0.000077 10 H 0.405113 -0.014772 -0.016861 0.555994 0.002202 -0.000075 11 C 0.002110 -0.003009 -0.000137 0.002202 4.879799 0.414755 12 H -0.004481 0.000601 -0.000077 -0.000075 0.414755 0.561545 13 H 0.000421 -0.000226 0.000021 0.000084 0.402936 -0.017344 14 H 0.001420 0.000796 0.000288 -0.004231 0.413766 -0.016126 15 C 0.004198 0.000209 -0.000371 -0.000147 -0.048387 -0.007901 16 H -0.000028 -0.000008 -0.000023 -0.000029 0.008715 -0.000236 17 H -0.000430 -0.000026 0.000017 -0.000004 -0.013126 0.000755 18 H 0.000426 -0.000103 -0.000008 -0.000061 -0.005518 0.000158 19 O -0.040224 -0.000180 -0.005146 0.004255 0.003228 0.000014 20 H 0.001211 -0.000563 0.003448 0.000145 -0.000389 -0.000012 21 H 0.007700 0.000363 -0.000829 0.000109 0.001389 -0.000367 22 O -0.018879 0.013424 -0.000040 0.000713 -0.023189 0.004443 23 H 0.001161 -0.000691 0.000042 -0.000079 -0.000064 -0.000118 13 14 15 16 17 18 1 C 0.009074 -0.016678 -0.042222 -0.007174 0.011074 -0.014550 2 C -0.028901 -0.025451 0.329833 -0.026940 -0.035981 -0.026203 3 C -0.000148 0.000645 -0.001964 -0.003993 -0.000138 0.000895 4 H 0.000029 -0.000030 -0.000094 -0.000107 0.000023 0.000166 5 H -0.000010 -0.000041 0.003211 0.000175 0.000056 -0.001914 6 H -0.000102 0.000130 -0.009338 0.000889 -0.000066 -0.000752 7 C 0.000421 0.001420 0.004198 -0.000028 -0.000430 0.000426 8 H -0.000226 0.000796 0.000209 -0.000008 -0.000026 -0.000103 9 H 0.000021 0.000288 -0.000371 -0.000023 0.000017 -0.000008 10 H 0.000084 -0.004231 -0.000147 -0.000029 -0.000004 -0.000061 11 C 0.402936 0.413766 -0.048387 0.008715 -0.013126 -0.005518 12 H -0.017344 -0.016126 -0.007901 -0.000236 0.000755 0.000158 13 H 0.557168 -0.021667 -0.010050 0.000092 0.003373 0.000129 14 H -0.021667 0.550018 0.007484 -0.000351 -0.000054 -0.000277 15 C -0.010050 0.007484 4.880253 0.406946 0.414639 0.404876 16 H 0.000092 -0.000351 0.406946 0.534221 -0.019175 -0.015939 17 H 0.003373 -0.000054 0.414639 -0.019175 0.550418 -0.018548 18 H 0.000129 -0.000277 0.404876 -0.015939 -0.018548 0.572769 19 O -0.000147 -0.000031 -0.014357 0.007218 0.000096 0.000328 20 H 0.000022 -0.000007 0.000596 -0.000221 0.000027 -0.000039 21 H -0.000156 0.000034 0.007438 0.000151 -0.000532 0.000121 22 O -0.001391 0.001713 -0.036475 0.001637 -0.003718 0.005841 23 H 0.001863 -0.000606 -0.004473 -0.000387 0.004580 0.000380 19 20 21 22 23 1 C 0.146024 -0.012659 -0.031978 -0.050875 0.003365 2 C 0.002538 -0.001028 -0.026913 0.192481 -0.020906 3 C -0.010060 0.002580 0.001732 0.000755 -0.000631 4 H -0.000200 0.000420 -0.000409 -0.000168 0.000025 5 H -0.000941 -0.000443 0.000508 0.000066 0.000022 6 H 0.003173 -0.000164 -0.000256 0.000126 -0.000046 7 C -0.040224 0.001211 0.007700 -0.018879 0.001161 8 H -0.000180 -0.000563 0.000363 0.013424 -0.000691 9 H -0.005146 0.003448 -0.000829 -0.000040 0.000042 10 H 0.004255 0.000145 0.000109 0.000713 -0.000079 11 C 0.003228 -0.000389 0.001389 -0.023189 -0.000064 12 H 0.000014 -0.000012 -0.000367 0.004443 -0.000118 13 H -0.000147 0.000022 -0.000156 -0.001391 0.001863 14 H -0.000031 -0.000007 0.000034 0.001713 -0.000606 15 C -0.014357 0.000596 0.007438 -0.036475 -0.004473 16 H 0.007218 -0.000221 0.000151 0.001637 -0.000387 17 H 0.000096 0.000027 -0.000532 -0.003718 0.004580 18 H 0.000328 -0.000039 0.000121 0.005841 0.000380 19 O 7.393434 0.336730 0.308628 -0.056595 0.001995 20 H 0.336730 0.418788 -0.013484 0.001180 0.000099 21 H 0.308628 -0.013484 0.387726 0.097706 -0.005070 22 O -0.056595 0.001180 0.097706 7.925038 0.331656 23 H 0.001995 0.000099 -0.005070 0.331656 0.462513 Mulliken charges: 1 1 C 0.232672 2 C 0.277415 3 C -0.280110 4 H 0.113371 5 H 0.126096 6 H 0.115016 7 C -0.283986 8 H 0.123829 9 H 0.115964 10 H 0.117812 11 C -0.301115 12 H 0.103329 13 H 0.104930 14 H 0.109255 15 C -0.283904 16 H 0.114567 17 H 0.106740 18 H 0.097822 19 O -0.079780 20 H 0.263764 21 H 0.266390 22 O -0.385448 23 H 0.225370 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.232672 2 C 0.277415 3 C 0.074374 7 C 0.073619 11 C 0.016399 15 C 0.035226 19 O 0.450374 22 O -0.160078 APT charges: 1 1 C 0.233587 2 C 0.187275 3 C -1.059500 4 H 0.472007 5 H 0.379977 6 H 0.269283 7 C -1.094299 8 H 0.345566 9 H 0.469424 10 H 0.321155 11 C -1.047431 12 H 0.278462 13 H 0.463001 14 H 0.327074 15 C -1.075436 16 H 0.327765 17 H 0.458406 18 H 0.303925 19 O -0.600016 20 H 0.738908 21 H 0.398440 22 O -0.762555 23 H 0.664981 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.233587 2 C 0.187275 3 C 0.061767 7 C 0.041847 11 C 0.021105 15 C 0.014661 19 O 0.537332 22 O -0.097574 Electronic spatial extent (au): = 977.3187 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7930 Y= -0.2222 Z= -1.0380 Tot= 3.9388 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8225 YY= -37.6303 ZZ= -46.4602 XY= -3.6519 XZ= 3.7238 YZ= 1.2005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.8152 YY= 2.0073 ZZ= -6.8225 XY= -3.6519 XZ= 3.7238 YZ= 1.2005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.2981 YYY= -4.3216 ZZZ= 13.0558 XYY= 1.8062 XXY= 8.0543 XXZ= -7.1690 XZZ= 0.4103 YZZ= 4.1940 YYZ= -5.0030 XYZ= 0.8993 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.5050 YYYY= -410.1175 ZZZZ= -348.7336 XXXY= 32.6321 XXXZ= 30.1756 YYYX= 36.3432 YYYZ= 28.1050 ZZZX= 5.1023 ZZZY= 7.3618 XXYY= -132.5022 XXZZ= -116.2036 YYZZ= -125.7368 XXYZ= 1.7434 YYXZ= 1.1831 ZZXY= 16.8312 N-N= 4.591727615559D+02 E-N=-1.810733107367D+03 KE= 3.860664022954D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.273 -0.680 109.980 1.595 2.134 106.294 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005399 0.000021761 -0.000013530 2 6 -0.000028265 -0.000023623 0.000015592 3 6 -0.000072535 0.000073738 0.000374714 4 1 -0.001161947 -0.000807810 0.000280076 5 1 0.001123293 -0.000635537 0.000058165 6 1 -0.000251181 0.001048869 -0.000713021 7 6 0.000168088 0.000083119 0.000060041 8 1 0.000335039 0.000125565 0.000045861 9 1 0.000144071 0.000050998 -0.000049645 10 1 0.000123847 0.000092569 0.000240624 11 6 -0.000029348 -0.000093590 -0.000056693 12 1 0.000028470 -0.000067335 -0.000112809 13 1 -0.000067459 -0.000119865 -0.000032220 14 1 -0.000049510 -0.000155889 -0.000091860 15 6 -0.000023918 0.000040221 0.000063148 16 1 -0.000028080 0.000059497 0.000085397 17 1 -0.000031296 0.000030435 0.000118631 18 1 -0.000020454 0.000109307 0.000027631 19 8 -0.000016239 0.000111388 -0.000145452 20 1 0.000087216 0.000137926 -0.000257902 21 1 0.000037760 0.000055895 -0.000079694 22 8 -0.000079047 -0.000062755 0.000053996 23 1 -0.000183106 -0.000074884 0.000128948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001161947 RMS 0.000299551 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt155 Step number 1 out of a maximum of 40 Point Number: 85 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09981 NET REACTION COORDINATE UP TO THIS POINT = 8.48733 # OF POINTS ALONG THE PATH = 155 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506439 0.565154 -0.012432 2 6 0 0.401650 -0.692589 -0.135760 3 6 0 -0.500137 1.226279 1.348135 4 1 0 -0.824020 2.262048 1.276488 5 1 0 -1.146046 0.698259 2.045144 6 1 0 0.510207 1.217624 1.753439 7 6 0 -0.370485 1.542236 -1.159398 8 1 0 -0.371431 1.042833 -2.125135 9 1 0 -1.180032 2.271083 -1.124439 10 1 0 0.561812 2.091770 -1.048963 11 6 0 1.845945 -0.300595 -0.414273 12 1 0 2.235322 0.339530 0.376360 13 1 0 2.459841 -1.198948 -0.448479 14 1 0 1.938513 0.217852 -1.364677 15 6 0 0.302219 -1.613812 1.076202 16 1 0 -0.728811 -1.874712 1.307055 17 1 0 0.852534 -2.531359 0.868299 18 1 0 0.751225 -1.155935 1.954378 19 8 0 -1.903365 -0.109787 -0.184034 20 1 0 -2.576032 0.492228 -0.541472 21 1 0 -1.679062 -0.837523 -0.846213 22 8 0 -0.169072 -1.362776 -1.295198 23 1 0 0.095664 -2.288860 -1.305027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556198 0.000000 3 C 1.512702 2.587898 0.000000 4 H 2.154443 3.496655 1.087590 0.000000 5 H 2.158803 3.014326 1.087117 1.771996 0.000000 6 H 2.139530 2.688824 1.088642 1.760246 1.760115 7 C 1.512847 2.576523 2.530684 2.580187 3.403363 8 H 2.170234 2.750810 3.480491 3.641752 4.255582 9 H 2.144873 3.501793 2.769024 2.427196 3.538529 10 H 2.132162 2.934663 2.760958 2.712425 3.798967 11 C 2.538643 1.522241 3.307797 4.068725 3.999806 12 H 2.778366 2.165616 3.035359 3.723691 3.787766 13 H 3.478651 2.142509 4.227412 5.073238 4.777025 14 H 2.815488 2.168199 3.784611 4.334291 4.623004 15 C 2.566504 1.525578 2.963754 4.041141 2.895167 16 H 2.782703 2.181071 3.109682 4.137969 2.709066 17 H 3.494408 2.143013 4.022413 5.094527 3.976144 18 H 2.900381 2.169232 2.758330 3.824074 2.654414 19 O 1.560894 2.378041 2.470154 2.987258 2.489117 20 H 2.137385 3.230323 2.901514 3.083308 2.962750 21 H 2.009411 2.203431 3.234857 3.852829 3.317028 22 O 2.340132 1.455737 3.714837 4.492424 4.044778 23 H 3.190411 2.002222 4.444148 5.312326 4.657077 6 7 8 9 10 6 H 0.000000 7 C 3.060329 0.000000 8 H 3.981353 1.087222 0.000000 9 H 3.499838 1.089865 1.778714 0.000000 10 H 2.936027 1.087824 1.768999 1.752675 0.000000 11 C 2.964483 2.977214 3.106220 4.034154 2.788411 12 H 2.375587 3.255040 3.680662 4.200944 2.811143 13 H 3.806486 4.003778 3.981564 5.074121 3.846026 14 H 3.572429 2.669757 2.568020 3.741495 2.346603 15 C 2.918722 3.925695 4.214276 4.704497 4.279609 16 H 3.361096 4.229341 4.518817 4.827357 4.790564 17 H 3.867238 4.711848 4.820122 5.582631 5.013355 18 H 2.394212 4.270125 4.768371 4.995330 4.427587 19 O 3.367662 2.455654 2.728227 2.660096 3.416438 20 H 3.913782 2.519681 2.769733 2.335165 3.558392 21 H 3.971739 2.733809 2.623218 3.160675 3.693694 22 O 4.051428 2.915151 2.552782 3.775728 3.539592 23 H 4.671348 3.862098 3.462792 4.738469 4.412797 11 12 13 14 15 11 C 0.000000 12 H 1.089254 0.000000 13 H 1.088612 1.760024 0.000000 14 H 1.086565 1.770342 1.765934 0.000000 15 C 2.515779 2.835880 2.674341 3.462707 0.000000 16 H 3.474217 3.815121 3.702170 4.316433 1.088294 17 H 2.758290 3.224300 2.468331 3.704550 1.089937 18 H 2.746001 2.632318 2.948718 3.783262 1.087406 19 O 3.761215 4.200554 4.504860 4.032528 2.952098 20 H 4.494289 4.900496 5.313073 4.597180 3.916197 21 H 3.591731 4.266443 4.173648 3.803875 2.867712 22 O 2.442244 3.387191 2.766760 2.635361 2.430776 23 H 2.794660 3.783337 2.740605 3.111793 2.483668 16 17 18 19 20 16 H 0.000000 17 H 1.767582 0.000000 18 H 1.768099 1.755455 0.000000 19 O 2.591888 3.816595 3.565681 0.000000 20 H 3.525859 4.783785 4.473964 0.970910 0.000000 21 H 2.572022 3.495369 3.721692 1.009154 1.632685 22 O 2.710555 2.662702 3.383707 2.410900 3.130910 23 H 2.770244 2.314088 3.512406 3.162452 3.931339 21 22 23 21 H 0.000000 22 O 1.660586 0.000000 23 H 2.338064 0.963231 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3453644 1.7457467 1.7316409 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2327395489 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.1963398307 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32801. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.86D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000493 -0.000030 0.000018 Rot= 1.000000 -0.000015 0.000211 0.000220 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1406. Iteration 1 A*A^-1 deviation from orthogonality is 2.92D-15 for 1434 792. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 1406. Iteration 1 A^-1*A deviation from orthogonality is 3.21D-15 for 1428 759. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.138278070 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20689608D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27067 -19.18031 -10.30190 -10.27881 -10.19630 Alpha occ. eigenvalues -- -10.19489 -10.18605 -10.18439 -1.16590 -1.07289 Alpha occ. eigenvalues -- -0.86573 -0.79172 -0.74221 -0.71782 -0.70040 Alpha occ. eigenvalues -- -0.64118 -0.61292 -0.55222 -0.53072 -0.50894 Alpha occ. eigenvalues -- -0.49008 -0.47038 -0.45640 -0.43425 -0.42887 Alpha occ. eigenvalues -- -0.42404 -0.41652 -0.40752 -0.40036 -0.38894 Alpha occ. eigenvalues -- -0.38124 -0.36454 -0.33419 Alpha virt. eigenvalues -- -0.01674 0.01789 0.02621 0.04668 0.06029 Alpha virt. eigenvalues -- 0.06913 0.07327 0.07860 0.08713 0.09712 Alpha virt. eigenvalues -- 0.09993 0.11370 0.11825 0.12083 0.12469 Alpha virt. eigenvalues -- 0.13694 0.14548 0.15363 0.15653 0.17362 Alpha virt. eigenvalues -- 0.18272 0.19800 0.20605 0.21427 0.23260 Alpha virt. eigenvalues -- 0.24180 0.25311 0.25963 0.27792 0.28678 Alpha virt. eigenvalues -- 0.28809 0.31283 0.32424 0.34509 0.36398 Alpha virt. eigenvalues -- 0.36709 0.37734 0.38135 0.38352 0.39048 Alpha virt. eigenvalues -- 0.39931 0.40287 0.41083 0.41232 0.41340 Alpha virt. eigenvalues -- 0.42513 0.43239 0.43393 0.43905 0.45115 Alpha virt. eigenvalues -- 0.45688 0.46068 0.46527 0.48301 0.48927 Alpha virt. eigenvalues -- 0.49855 0.51422 0.52997 0.53821 0.55088 Alpha virt. eigenvalues -- 0.57338 0.58757 0.60323 0.62936 0.64550 Alpha virt. eigenvalues -- 0.65910 0.67076 0.67849 0.70296 0.72246 Alpha virt. eigenvalues -- 0.74389 0.76468 0.78123 0.79234 0.80712 Alpha virt. eigenvalues -- 0.82825 0.83766 0.84789 0.86321 0.87601 Alpha virt. eigenvalues -- 0.88387 0.89865 0.90921 0.91975 0.93720 Alpha virt. eigenvalues -- 0.94916 0.95473 0.96501 0.97442 0.98319 Alpha virt. eigenvalues -- 1.00064 1.01859 1.02796 1.03108 1.04571 Alpha virt. eigenvalues -- 1.06375 1.07223 1.07716 1.08480 1.10442 Alpha virt. eigenvalues -- 1.11314 1.13091 1.15434 1.16479 1.18047 Alpha virt. eigenvalues -- 1.18774 1.20269 1.21376 1.22415 1.24174 Alpha virt. eigenvalues -- 1.24978 1.26160 1.26677 1.27907 1.29410 Alpha virt. eigenvalues -- 1.30194 1.30997 1.32369 1.33860 1.34818 Alpha virt. eigenvalues -- 1.37789 1.38416 1.40413 1.41090 1.42706 Alpha virt. eigenvalues -- 1.44183 1.44317 1.45162 1.47217 1.48163 Alpha virt. eigenvalues -- 1.49025 1.51002 1.51786 1.52279 1.52787 Alpha virt. eigenvalues -- 1.53791 1.55812 1.56430 1.57496 1.58324 Alpha virt. eigenvalues -- 1.59681 1.61023 1.61986 1.63762 1.66558 Alpha virt. eigenvalues -- 1.67565 1.68065 1.71686 1.74766 1.80114 Alpha virt. eigenvalues -- 1.80776 1.82668 1.84038 1.87786 1.89668 Alpha virt. eigenvalues -- 1.90545 1.91880 1.96270 1.98852 2.00578 Alpha virt. eigenvalues -- 2.03182 2.04259 2.05654 2.08183 2.10115 Alpha virt. eigenvalues -- 2.11271 2.17083 2.18817 2.21774 2.24883 Alpha virt. eigenvalues -- 2.26578 2.29304 2.30284 2.41503 2.43318 Alpha virt. eigenvalues -- 2.43817 2.46820 2.47675 2.48395 2.49740 Alpha virt. eigenvalues -- 2.51610 2.53662 2.54823 2.57286 2.58946 Alpha virt. eigenvalues -- 2.61233 2.64844 2.65361 2.67866 2.69441 Alpha virt. eigenvalues -- 2.70317 2.72464 2.73892 2.75088 2.76264 Alpha virt. eigenvalues -- 2.77358 2.77740 2.79334 2.80157 2.81558 Alpha virt. eigenvalues -- 2.83604 2.85108 2.86087 2.87448 2.87671 Alpha virt. eigenvalues -- 2.88497 2.89912 2.90024 2.92408 2.95775 Alpha virt. eigenvalues -- 2.96942 2.98702 3.00030 3.01868 3.02249 Alpha virt. eigenvalues -- 3.03597 3.03849 3.05622 3.08116 3.08709 Alpha virt. eigenvalues -- 3.08963 3.09992 3.11805 3.12794 3.13385 Alpha virt. eigenvalues -- 3.16829 3.18231 3.19284 3.21952 3.22908 Alpha virt. eigenvalues -- 3.24133 3.24998 3.26138 3.27902 3.29891 Alpha virt. eigenvalues -- 3.31052 3.31249 3.33027 3.35007 3.36202 Alpha virt. eigenvalues -- 3.36876 3.38448 3.39393 3.40473 3.40833 Alpha virt. eigenvalues -- 3.42295 3.43137 3.43652 3.44718 3.45450 Alpha virt. eigenvalues -- 3.47107 3.47942 3.49689 3.50794 3.52209 Alpha virt. eigenvalues -- 3.54734 3.55318 3.56232 3.56737 3.58365 Alpha virt. eigenvalues -- 3.59269 3.61800 3.62173 3.63650 3.66266 Alpha virt. eigenvalues -- 3.67226 3.69328 3.70387 3.71126 3.72822 Alpha virt. eigenvalues -- 3.73919 3.76929 3.77672 3.79849 3.80896 Alpha virt. eigenvalues -- 3.81998 3.82878 3.86270 3.88584 3.89850 Alpha virt. eigenvalues -- 3.90968 3.92076 3.93811 3.94804 3.95999 Alpha virt. eigenvalues -- 3.97846 3.98723 3.99385 4.00542 4.01556 Alpha virt. eigenvalues -- 4.02653 4.03995 4.04584 4.05103 4.07147 Alpha virt. eigenvalues -- 4.09013 4.10220 4.10673 4.12209 4.13270 Alpha virt. eigenvalues -- 4.14870 4.15402 4.16045 4.16907 4.18553 Alpha virt. eigenvalues -- 4.19156 4.20040 4.21228 4.22454 4.23397 Alpha virt. eigenvalues -- 4.23755 4.27266 4.28091 4.29970 4.30704 Alpha virt. eigenvalues -- 4.32737 4.33573 4.33822 4.35003 4.37102 Alpha virt. eigenvalues -- 4.37795 4.39883 4.42900 4.44975 4.45753 Alpha virt. eigenvalues -- 4.48799 4.51963 4.53172 4.54584 4.55353 Alpha virt. eigenvalues -- 4.57043 4.58786 4.59760 4.62832 4.63618 Alpha virt. eigenvalues -- 4.64677 4.66498 4.68744 4.69814 4.70922 Alpha virt. eigenvalues -- 4.72440 4.74147 4.75204 4.76632 4.77679 Alpha virt. eigenvalues -- 4.78903 4.81985 4.82284 4.83419 4.86450 Alpha virt. eigenvalues -- 4.95341 4.96934 4.97504 5.01075 5.05096 Alpha virt. eigenvalues -- 5.07022 5.08781 5.09531 5.11014 5.14619 Alpha virt. eigenvalues -- 5.16460 5.17593 5.21199 5.22258 5.23652 Alpha virt. eigenvalues -- 5.23998 5.25697 5.27418 5.29796 5.32813 Alpha virt. eigenvalues -- 5.33687 5.33998 5.35398 5.37067 5.38900 Alpha virt. eigenvalues -- 5.39982 5.40433 5.40766 5.43848 5.44280 Alpha virt. eigenvalues -- 5.47138 5.48424 5.50817 5.54012 5.57704 Alpha virt. eigenvalues -- 5.59560 5.62839 5.64939 5.65444 5.68213 Alpha virt. eigenvalues -- 5.68963 5.72007 5.72184 5.73035 5.74947 Alpha virt. eigenvalues -- 5.80081 5.90787 6.03552 6.04332 6.36266 Alpha virt. eigenvalues -- 6.49647 6.56052 6.62317 6.67231 6.68971 Alpha virt. eigenvalues -- 6.70697 6.82578 6.89801 6.91121 6.93865 Alpha virt. eigenvalues -- 7.09946 7.22889 7.27200 7.36371 7.42465 Alpha virt. eigenvalues -- 7.50283 7.78454 22.60301 22.70687 23.59253 Alpha virt. eigenvalues -- 23.65374 23.72149 23.81379 44.15556 44.33355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.166364 0.245898 0.279861 -0.029133 -0.015640 -0.056708 2 C 0.245898 4.951370 -0.037636 0.007209 -0.014711 0.011359 3 C 0.279861 -0.037636 4.873172 0.410139 0.400316 0.424250 4 H -0.029133 0.007209 0.410139 0.544188 -0.018408 -0.019347 5 H -0.015640 -0.014711 0.400316 -0.018408 0.529088 -0.013874 6 H -0.056708 0.011359 0.424250 -0.019347 -0.013874 0.546880 7 C 0.312929 -0.032478 -0.049213 -0.009187 0.006637 -0.003324 8 H -0.021809 -0.009870 0.007973 0.000240 -0.000335 -0.000216 9 H -0.029260 0.009660 -0.014721 0.003013 -0.000009 0.000443 10 H -0.036196 -0.013457 0.001023 -0.001192 -0.000085 0.000108 11 C -0.051591 0.322309 -0.005074 -0.000394 0.000649 0.000277 12 H 0.010598 -0.049461 -0.000758 0.000028 0.000079 0.000792 13 H 0.009084 -0.028949 -0.000152 0.000029 -0.000011 -0.000102 14 H -0.016770 -0.025348 0.000648 -0.000029 -0.000041 0.000125 15 C -0.042815 0.329492 -0.001334 -0.000096 0.003389 -0.009149 16 H -0.007030 -0.027005 -0.004198 -0.000112 0.000187 0.000890 17 H 0.011080 -0.035929 -0.000150 0.000023 0.000063 -0.000073 18 H -0.014740 -0.026230 0.001118 0.000166 -0.002107 -0.000735 19 O 0.146186 0.002661 -0.009676 -0.000366 -0.000960 0.003205 20 H -0.012477 -0.001030 0.002458 0.000448 -0.000447 -0.000161 21 H -0.032081 -0.026833 0.001681 -0.000405 0.000505 -0.000261 22 O -0.050504 0.192084 0.000741 -0.000169 0.000071 0.000122 23 H 0.003349 -0.020874 -0.000631 0.000025 0.000021 -0.000044 7 8 9 10 11 12 1 C 0.312929 -0.021809 -0.029260 -0.036196 -0.051591 0.010598 2 C -0.032478 -0.009870 0.009660 -0.013457 0.322309 -0.049461 3 C -0.049213 0.007973 -0.014721 0.001023 -0.005074 -0.000758 4 H -0.009187 0.000240 0.003013 -0.001192 -0.000394 0.000028 5 H 0.006637 -0.000335 -0.000009 -0.000085 0.000649 0.000079 6 H -0.003324 -0.000216 0.000443 0.000108 0.000277 0.000792 7 C 4.878581 0.404960 0.414471 0.404763 0.002146 -0.004541 8 H 0.404960 0.518196 -0.018764 -0.014780 -0.003104 0.000614 9 H 0.414471 -0.018764 0.539077 -0.016800 -0.000139 -0.000078 10 H 0.404763 -0.014780 -0.016800 0.556131 0.002281 -0.000084 11 C 0.002146 -0.003104 -0.000139 0.002281 4.879642 0.414732 12 H -0.004541 0.000614 -0.000078 -0.000084 0.414732 0.561502 13 H 0.000420 -0.000225 0.000021 0.000084 0.402960 -0.017346 14 H 0.001459 0.000786 0.000289 -0.004229 0.413747 -0.016127 15 C 0.004216 0.000196 -0.000370 -0.000143 -0.048435 -0.007920 16 H -0.000039 -0.000007 -0.000022 -0.000029 0.008720 -0.000237 17 H -0.000422 -0.000026 0.000017 -0.000004 -0.013159 0.000752 18 H 0.000413 -0.000102 -0.000007 -0.000062 -0.005500 0.000177 19 O -0.040256 -0.000166 -0.005121 0.004248 0.003239 0.000015 20 H 0.001151 -0.000565 0.003461 0.000146 -0.000391 -0.000013 21 H 0.007794 0.000362 -0.000831 0.000102 0.001390 -0.000367 22 O -0.018784 0.013371 -0.000047 0.000711 -0.023067 0.004444 23 H 0.001151 -0.000686 0.000042 -0.000078 -0.000077 -0.000118 13 14 15 16 17 18 1 C 0.009084 -0.016770 -0.042815 -0.007030 0.011080 -0.014740 2 C -0.028949 -0.025348 0.329492 -0.027005 -0.035929 -0.026230 3 C -0.000152 0.000648 -0.001334 -0.004198 -0.000150 0.001118 4 H 0.000029 -0.000029 -0.000096 -0.000112 0.000023 0.000166 5 H -0.000011 -0.000041 0.003389 0.000187 0.000063 -0.002107 6 H -0.000102 0.000125 -0.009149 0.000890 -0.000073 -0.000735 7 C 0.000420 0.001459 0.004216 -0.000039 -0.000422 0.000413 8 H -0.000225 0.000786 0.000196 -0.000007 -0.000026 -0.000102 9 H 0.000021 0.000289 -0.000370 -0.000022 0.000017 -0.000007 10 H 0.000084 -0.004229 -0.000143 -0.000029 -0.000004 -0.000062 11 C 0.402960 0.413747 -0.048435 0.008720 -0.013159 -0.005500 12 H -0.017346 -0.016127 -0.007920 -0.000237 0.000752 0.000177 13 H 0.557204 -0.021659 -0.010025 0.000090 0.003380 0.000131 14 H -0.021659 0.550005 0.007481 -0.000351 -0.000055 -0.000275 15 C -0.010025 0.007481 4.880812 0.407014 0.414567 0.404971 16 H 0.000090 -0.000351 0.407014 0.534354 -0.019191 -0.016000 17 H 0.003380 -0.000055 0.414567 -0.019191 0.550399 -0.018439 18 H 0.000131 -0.000275 0.404971 -0.016000 -0.018439 0.572353 19 O -0.000147 -0.000030 -0.014455 0.007249 0.000086 0.000335 20 H 0.000022 -0.000007 0.000604 -0.000222 0.000028 -0.000039 21 H -0.000158 0.000036 0.007457 0.000165 -0.000531 0.000117 22 O -0.001392 0.001686 -0.036429 0.001629 -0.003697 0.005833 23 H 0.001860 -0.000603 -0.004453 -0.000383 0.004577 0.000379 19 20 21 22 23 1 C 0.146186 -0.012477 -0.032081 -0.050504 0.003349 2 C 0.002661 -0.001030 -0.026833 0.192084 -0.020874 3 C -0.009676 0.002458 0.001681 0.000741 -0.000631 4 H -0.000366 0.000448 -0.000405 -0.000169 0.000025 5 H -0.000960 -0.000447 0.000505 0.000071 0.000021 6 H 0.003205 -0.000161 -0.000261 0.000122 -0.000044 7 C -0.040256 0.001151 0.007794 -0.018784 0.001151 8 H -0.000166 -0.000565 0.000362 0.013371 -0.000686 9 H -0.005121 0.003461 -0.000831 -0.000047 0.000042 10 H 0.004248 0.000146 0.000102 0.000711 -0.000078 11 C 0.003239 -0.000391 0.001390 -0.023067 -0.000077 12 H 0.000015 -0.000013 -0.000367 0.004444 -0.000118 13 H -0.000147 0.000022 -0.000158 -0.001392 0.001860 14 H -0.000030 -0.000007 0.000036 0.001686 -0.000603 15 C -0.014455 0.000604 0.007457 -0.036429 -0.004453 16 H 0.007249 -0.000222 0.000165 0.001629 -0.000383 17 H 0.000086 0.000028 -0.000531 -0.003697 0.004577 18 H 0.000335 -0.000039 0.000117 0.005833 0.000379 19 O 7.393542 0.336792 0.308500 -0.056883 0.002008 20 H 0.336792 0.418752 -0.013517 0.001205 0.000099 21 H 0.308500 -0.013517 0.387441 0.098092 -0.005094 22 O -0.056883 0.001205 0.098092 7.924227 0.331715 23 H 0.002008 0.000099 -0.005094 0.331715 0.462349 Mulliken charges: 1 1 C 0.231405 2 C 0.277771 3 C -0.279836 4 H 0.113330 5 H 0.125622 6 H 0.115544 7 C -0.282847 8 H 0.123957 9 H 0.115676 10 H 0.117542 11 C -0.301161 12 H 0.103315 13 H 0.104881 14 H 0.109262 15 C -0.284577 16 H 0.114528 17 H 0.106704 18 H 0.098245 19 O -0.080006 20 H 0.263704 21 H 0.266435 22 O -0.384958 23 H 0.225466 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.231405 2 C 0.277771 3 C 0.074660 7 C 0.074328 11 C 0.016296 15 C 0.034901 19 O 0.450132 22 O -0.159493 Electronic spatial extent (au): = 977.2655 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7843 Y= -0.2203 Z= -1.0456 Tot= 3.9322 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.8635 YY= -37.6053 ZZ= -46.4492 XY= -3.6482 XZ= 3.7554 YZ= 1.1854 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7758 YY= 2.0340 ZZ= -6.8099 XY= -3.6482 XZ= 3.7554 YZ= 1.1854 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -21.1093 YYY= -4.3810 ZZZ= 13.0395 XYY= 1.7564 XXY= 8.1301 XXZ= -7.2474 XZZ= 0.3859 YZZ= 4.2070 YYZ= -4.9742 XYZ= 0.9264 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -314.8152 YYYY= -410.1619 ZZZZ= -348.6792 XXXY= 32.5753 XXXZ= 30.5170 YYYX= 36.3223 YYYZ= 28.1875 ZZZX= 5.1920 ZZZY= 7.3305 XXYY= -132.3185 XXZZ= -116.1687 YYZZ= -125.7437 XXYZ= 1.7217 YYXZ= 1.2675 ZZXY= 16.8860 N-N= 4.591963398307D+02 E-N=-1.810780316336D+03 KE= 3.860680954644D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.268 -0.689 109.983 1.611 2.137 106.268 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32801. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004815 0.000018895 -0.000011304 2 6 -0.000029441 -0.000022081 0.000016098 3 6 -0.000086528 0.000003729 0.000190092 4 1 -0.001187285 -0.000617953 0.000243846 5 1 0.000969645 -0.000703048 0.000170865 6 1 -0.000072007 0.001011323 -0.000619536 7 6 0.000163261 0.000079006 0.000059726 8 1 0.000325819 0.000120572 0.000043359 9 1 0.000143897 0.000054239 -0.000048768 10 1 0.000127112 0.000088150 0.000233842 11 6 -0.000026899 -0.000093283 -0.000054430 12 1 0.000029885 -0.000070993 -0.000101225 13 1 -0.000066588 -0.000120688 -0.000033649 14 1 -0.000043657 -0.000148792 -0.000085692 15 6 -0.000022632 0.000040623 0.000059957 16 1 -0.000025432 0.000059558 0.000084463 17 1 -0.000028948 0.000029045 0.000113401 18 1 -0.000017369 0.000107874 0.000023632 19 8 -0.000011783 0.000105222 -0.000136775 20 1 0.000081588 0.000136460 -0.000246084 21 1 0.000037616 0.000054450 -0.000077448 22 8 -0.000077395 -0.000055272 0.000050812 23 1 -0.000178043 -0.000077035 0.000124818 ------------------------------------------------------------------- Cartesian Forces: Max 0.001187285 RMS 0.000278481 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt156 Step number 1 out of a maximum of 40 Point Number: 86 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09982 NET REACTION COORDINATE UP TO THIS POINT = 8.58715 # OF POINTS ALONG THE PATH = 156 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506510 0.565481 -0.012625 2 6 0 0.400925 -0.693069 -0.135375 3 6 0 -0.502500 1.224550 1.348258 4 1 0 -0.853170 2.252334 1.281514 5 1 0 -1.126692 0.679216 2.052140 6 1 0 0.513338 1.240997 1.740704 7 6 0 -0.366714 1.544006 -1.157941 8 1 0 -0.363836 1.045603 -2.124202 9 1 0 -1.176727 2.272416 -1.125527 10 1 0 0.564918 2.093854 -1.043494 11 6 0 1.845330 -0.302768 -0.415539 12 1 0 2.236052 0.337814 0.374037 13 1 0 2.458282 -1.201783 -0.449312 14 1 0 1.937532 0.214441 -1.366650 15 6 0 0.301674 -1.612811 1.077605 16 1 0 -0.729354 -1.873322 1.309038 17 1 0 0.851895 -2.530682 0.870928 18 1 0 0.750889 -1.153420 1.954927 19 8 0 -1.903602 -0.107316 -0.187113 20 1 0 -2.574207 0.495432 -0.547175 21 1 0 -1.678161 -0.836278 -0.848045 22 8 0 -0.170888 -1.363958 -1.294029 23 1 0 0.091526 -2.290735 -1.302123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556424 0.000000 3 C 1.512081 2.587394 0.000000 4 H 2.154169 3.500819 1.088010 0.000000 5 H 2.158892 3.000334 1.087407 1.772957 0.000000 6 H 2.137890 2.696835 1.089133 1.760966 1.761331 7 C 1.512878 2.576707 2.530123 2.586370 3.410285 8 H 2.170168 2.750141 3.479832 3.646170 4.261223 9 H 2.145079 3.501927 2.769877 2.428773 3.555046 10 H 2.132270 2.935731 2.759629 2.727958 3.800749 11 C 2.539163 1.522213 3.309982 4.085393 3.985805 12 H 2.779026 2.165620 3.038926 3.745957 3.773675 13 H 3.479068 2.142443 4.229016 5.088457 4.758934 14 H 2.816018 2.168127 3.787453 4.353596 4.614500 15 C 2.566461 1.525483 2.961514 4.039132 2.871121 16 H 2.782843 2.181022 3.106414 4.127605 2.688034 17 H 3.494590 2.143092 4.020448 5.094416 3.951394 18 H 2.899472 2.168815 2.755680 3.824350 2.625512 19 O 1.560438 2.378367 2.468667 2.971232 2.497294 20 H 2.136825 3.230097 2.901077 3.064764 2.980858 21 H 2.008886 2.202501 3.233100 3.841244 3.318420 22 O 2.340380 1.455865 3.713761 4.491826 4.035464 23 H 3.190364 2.002390 4.442366 5.311036 4.642816 6 7 8 9 10 6 H 0.000000 7 C 3.044412 0.000000 8 H 3.968011 1.087233 0.000000 9 H 3.483593 1.089841 1.778543 0.000000 10 H 2.912351 1.087828 1.768995 1.752696 0.000000 11 C 2.967625 2.975714 3.101297 4.033420 2.788831 12 H 2.377238 3.252114 3.674450 4.199814 2.808160 13 H 3.813941 4.002763 3.977481 5.073521 3.846960 14 H 3.569004 2.668493 2.561447 3.740590 2.349615 15 C 2.937469 3.925545 4.214456 4.704726 4.278753 16 H 3.380769 4.230321 4.521158 4.828498 4.790411 17 H 3.885447 4.712155 4.820646 5.583090 5.013353 18 H 2.415689 4.267914 4.766299 4.994121 4.423789 19 O 3.372836 2.455890 2.729912 2.659340 3.416450 20 H 3.914485 2.519041 2.770459 2.333477 3.557442 21 H 3.977356 2.735266 2.626311 3.161077 3.695306 22 O 4.057532 2.917726 2.555857 3.776681 3.544100 23 H 4.680796 3.864713 3.466168 4.739409 4.417648 11 12 13 14 15 11 C 0.000000 12 H 1.089238 0.000000 13 H 1.088613 1.760014 0.000000 14 H 1.086562 1.770403 1.765894 0.000000 15 C 2.515665 2.835801 2.674207 3.462552 0.000000 16 H 3.474162 3.815361 3.701862 4.316288 1.088322 17 H 2.757810 3.223517 2.467689 3.704196 1.089930 18 H 2.746001 2.632242 2.949219 3.783126 1.087441 19 O 3.760967 4.201162 4.504735 4.031023 2.954534 20 H 4.492967 4.900211 5.311880 4.594158 3.918583 21 H 3.589803 4.265330 4.171660 3.800816 2.868951 22 O 2.441926 3.387010 2.766295 2.634778 2.431027 23 H 2.795331 3.783884 2.741285 3.112525 2.483314 16 17 18 19 20 16 H 0.000000 17 H 1.767601 0.000000 18 H 1.768205 1.755593 0.000000 19 O 2.595400 3.819021 3.567771 0.000000 20 H 3.529873 4.786080 4.476102 0.970907 0.000000 21 H 2.574627 3.496722 3.722568 1.009475 1.633056 22 O 2.710590 2.663526 3.383743 2.409712 3.129068 23 H 2.768797 2.314711 3.512352 3.160870 3.929224 21 22 23 21 H 0.000000 22 O 1.658078 0.000000 23 H 2.335257 0.963245 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3459381 1.7454977 1.7317665 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2474781858 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2110734460 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.87D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000485 -0.000038 0.000003 Rot= 1.000000 -0.000014 0.000218 0.000217 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1430. Iteration 1 A*A^-1 deviation from orthogonality is 1.74D-15 for 1219 577. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1430. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 1432 762. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.138501077 A.U. after 7 cycles NFock= 7 Conv=0.54D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20703571D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27060 -19.18045 -10.30182 -10.27884 -10.19629 Alpha occ. eigenvalues -- -10.19500 -10.18608 -10.18438 -1.16588 -1.07297 Alpha occ. eigenvalues -- -0.86578 -0.79174 -0.74226 -0.71774 -0.70046 Alpha occ. eigenvalues -- -0.64108 -0.61294 -0.55225 -0.53077 -0.50891 Alpha occ. eigenvalues -- -0.48995 -0.47041 -0.45653 -0.43438 -0.42898 Alpha occ. eigenvalues -- -0.42388 -0.41649 -0.40737 -0.40045 -0.38906 Alpha occ. eigenvalues -- -0.38122 -0.36457 -0.33431 Alpha virt. eigenvalues -- -0.01667 0.01808 0.02619 0.04665 0.06028 Alpha virt. eigenvalues -- 0.06927 0.07307 0.07896 0.08743 0.09712 Alpha virt. eigenvalues -- 0.09979 0.11400 0.11833 0.12088 0.12454 Alpha virt. eigenvalues -- 0.13703 0.14561 0.15374 0.15654 0.17333 Alpha virt. eigenvalues -- 0.18272 0.19718 0.20510 0.21443 0.23315 Alpha virt. eigenvalues -- 0.24173 0.25289 0.25955 0.27849 0.28632 Alpha virt. eigenvalues -- 0.28790 0.31335 0.32408 0.34537 0.36373 Alpha virt. eigenvalues -- 0.36755 0.37675 0.38112 0.38363 0.39102 Alpha virt. eigenvalues -- 0.39962 0.40342 0.41052 0.41281 0.41308 Alpha virt. eigenvalues -- 0.42482 0.43263 0.43375 0.43908 0.45128 Alpha virt. eigenvalues -- 0.45680 0.46059 0.46520 0.48282 0.48904 Alpha virt. eigenvalues -- 0.49818 0.51504 0.52957 0.53822 0.55119 Alpha virt. eigenvalues -- 0.57275 0.58791 0.60352 0.62924 0.64521 Alpha virt. eigenvalues -- 0.65958 0.67041 0.67789 0.70345 0.72159 Alpha virt. eigenvalues -- 0.74418 0.76558 0.78039 0.79341 0.80629 Alpha virt. eigenvalues -- 0.82830 0.83720 0.84830 0.86171 0.87627 Alpha virt. eigenvalues -- 0.88348 0.89826 0.90962 0.91908 0.93781 Alpha virt. eigenvalues -- 0.94957 0.95445 0.96686 0.97484 0.98447 Alpha virt. eigenvalues -- 1.00152 1.01867 1.02793 1.03239 1.04593 Alpha virt. eigenvalues -- 1.06325 1.07292 1.07704 1.08533 1.10492 Alpha virt. eigenvalues -- 1.11351 1.13186 1.15343 1.16465 1.17947 Alpha virt. eigenvalues -- 1.18780 1.20255 1.21415 1.22492 1.24302 Alpha virt. eigenvalues -- 1.24845 1.26127 1.26776 1.27829 1.29449 Alpha virt. eigenvalues -- 1.30178 1.30974 1.32374 1.33879 1.34796 Alpha virt. eigenvalues -- 1.37719 1.38364 1.40478 1.41159 1.42667 Alpha virt. eigenvalues -- 1.44166 1.44537 1.45231 1.47234 1.48205 Alpha virt. eigenvalues -- 1.48961 1.51033 1.51810 1.52196 1.52709 Alpha virt. eigenvalues -- 1.53768 1.55726 1.56351 1.57595 1.58397 Alpha virt. eigenvalues -- 1.59644 1.61052 1.62049 1.63659 1.66529 Alpha virt. eigenvalues -- 1.67540 1.68025 1.71825 1.74780 1.80300 Alpha virt. eigenvalues -- 1.80834 1.82559 1.84137 1.87797 1.89743 Alpha virt. eigenvalues -- 1.90592 1.91874 1.96346 1.99013 2.00584 Alpha virt. eigenvalues -- 2.03166 2.04148 2.05684 2.08107 2.09956 Alpha virt. eigenvalues -- 2.11361 2.16966 2.18891 2.21893 2.24811 Alpha virt. eigenvalues -- 2.26694 2.29336 2.30379 2.41573 2.43368 Alpha virt. eigenvalues -- 2.43688 2.46754 2.47741 2.48430 2.49741 Alpha virt. eigenvalues -- 2.51580 2.53683 2.54831 2.57053 2.58791 Alpha virt. eigenvalues -- 2.61010 2.64561 2.65573 2.67827 2.69574 Alpha virt. eigenvalues -- 2.70125 2.72545 2.73946 2.75163 2.76340 Alpha virt. eigenvalues -- 2.77488 2.77885 2.79144 2.80120 2.81657 Alpha virt. eigenvalues -- 2.83635 2.84957 2.86128 2.87449 2.87622 Alpha virt. eigenvalues -- 2.88416 2.89851 2.90043 2.92602 2.95607 Alpha virt. eigenvalues -- 2.96994 2.98772 3.00001 3.01782 3.02401 Alpha virt. eigenvalues -- 3.03633 3.03802 3.05686 3.08030 3.08751 Alpha virt. eigenvalues -- 3.09025 3.09933 3.11771 3.12978 3.13317 Alpha virt. eigenvalues -- 3.16976 3.18051 3.19269 3.21987 3.22916 Alpha virt. eigenvalues -- 3.24076 3.24984 3.26142 3.27865 3.29935 Alpha virt. eigenvalues -- 3.30975 3.31242 3.33034 3.35182 3.36239 Alpha virt. eigenvalues -- 3.36789 3.38378 3.39354 3.40383 3.40893 Alpha virt. eigenvalues -- 3.42377 3.43155 3.43618 3.44737 3.45531 Alpha virt. eigenvalues -- 3.47159 3.48084 3.49485 3.50997 3.52178 Alpha virt. eigenvalues -- 3.54729 3.55243 3.56131 3.56899 3.58395 Alpha virt. eigenvalues -- 3.59172 3.61930 3.62214 3.63780 3.66269 Alpha virt. eigenvalues -- 3.67317 3.69337 3.70355 3.70956 3.72870 Alpha virt. eigenvalues -- 3.73843 3.76984 3.77648 3.79724 3.80839 Alpha virt. eigenvalues -- 3.81950 3.82855 3.86265 3.88642 3.89798 Alpha virt. eigenvalues -- 3.90911 3.92087 3.93898 3.94841 3.96032 Alpha virt. eigenvalues -- 3.97942 3.98669 3.99539 4.00734 4.01581 Alpha virt. eigenvalues -- 4.02684 4.03890 4.04554 4.05177 4.07111 Alpha virt. eigenvalues -- 4.08925 4.10153 4.10682 4.12352 4.13327 Alpha virt. eigenvalues -- 4.14546 4.15435 4.16292 4.16863 4.18666 Alpha virt. eigenvalues -- 4.19077 4.20077 4.21241 4.22490 4.23492 Alpha virt. eigenvalues -- 4.23754 4.27156 4.28150 4.29945 4.30753 Alpha virt. eigenvalues -- 4.32742 4.33582 4.33855 4.34995 4.36887 Alpha virt. eigenvalues -- 4.37798 4.39939 4.42962 4.45122 4.45719 Alpha virt. eigenvalues -- 4.48703 4.51876 4.53018 4.54497 4.55587 Alpha virt. eigenvalues -- 4.57059 4.58658 4.59756 4.62908 4.63595 Alpha virt. eigenvalues -- 4.64686 4.66436 4.68890 4.69879 4.70894 Alpha virt. eigenvalues -- 4.72497 4.74006 4.75191 4.76531 4.77606 Alpha virt. eigenvalues -- 4.79033 4.81800 4.82312 4.83422 4.86498 Alpha virt. eigenvalues -- 4.95138 4.96897 4.97494 5.01074 5.05003 Alpha virt. eigenvalues -- 5.07119 5.08816 5.09431 5.10950 5.14733 Alpha virt. eigenvalues -- 5.16471 5.17610 5.21203 5.22079 5.23641 Alpha virt. eigenvalues -- 5.23890 5.25651 5.27285 5.29827 5.32963 Alpha virt. eigenvalues -- 5.33594 5.33942 5.35409 5.37053 5.38831 Alpha virt. eigenvalues -- 5.39859 5.40356 5.40897 5.43807 5.44361 Alpha virt. eigenvalues -- 5.46913 5.48420 5.50814 5.53967 5.57715 Alpha virt. eigenvalues -- 5.59581 5.62872 5.64934 5.65418 5.68084 Alpha virt. eigenvalues -- 5.68974 5.72060 5.72134 5.73111 5.74861 Alpha virt. eigenvalues -- 5.80020 5.90737 6.03577 6.04316 6.36262 Alpha virt. eigenvalues -- 6.49648 6.56066 6.62301 6.67196 6.68980 Alpha virt. eigenvalues -- 6.70731 6.82634 6.89818 6.91183 6.93905 Alpha virt. eigenvalues -- 7.10032 7.22956 7.27172 7.36350 7.42467 Alpha virt. eigenvalues -- 7.50288 7.78421 22.60352 22.70620 23.59112 Alpha virt. eigenvalues -- 23.65729 23.72116 23.81644 44.15718 44.33370 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.165439 0.245196 0.281609 -0.028674 -0.015367 -0.056401 2 C 0.245196 4.954090 -0.038390 0.007377 -0.015507 0.011017 3 C 0.281609 -0.038390 4.871560 0.409591 0.400918 0.423986 4 H -0.028674 0.007377 0.409591 0.544172 -0.018591 -0.019186 5 H -0.015367 -0.015507 0.400918 -0.018591 0.529836 -0.013912 6 H -0.056401 0.011017 0.423986 -0.019186 -0.013912 0.546547 7 C 0.312942 -0.032688 -0.049847 -0.009139 0.006698 -0.003622 8 H -0.021904 -0.009668 0.007985 0.000226 -0.000331 -0.000214 9 H -0.029586 0.009676 -0.014724 0.003079 -0.000020 0.000460 10 H -0.035722 -0.013583 0.000965 -0.001112 -0.000090 0.000124 11 C -0.051577 0.322234 -0.004998 -0.000396 0.000657 0.000431 12 H 0.010589 -0.049367 -0.000688 0.000024 0.000080 0.000786 13 H 0.009100 -0.029007 -0.000158 0.000029 -0.000013 -0.000101 14 H -0.016851 -0.025253 0.000649 -0.000028 -0.000040 0.000120 15 C -0.043456 0.329189 -0.000707 -0.000093 0.003559 -0.008947 16 H -0.006904 -0.027032 -0.004392 -0.000116 0.000196 0.000888 17 H 0.011089 -0.035901 -0.000161 0.000024 0.000072 -0.000079 18 H -0.014911 -0.026284 0.001313 0.000165 -0.002309 -0.000713 19 O 0.146352 0.002760 -0.009282 -0.000530 -0.000982 0.003233 20 H -0.012294 -0.001028 0.002330 0.000477 -0.000447 -0.000159 21 H -0.032179 -0.026756 0.001632 -0.000400 0.000500 -0.000265 22 O -0.050144 0.191714 0.000722 -0.000171 0.000075 0.000117 23 H 0.003334 -0.020846 -0.000630 0.000026 0.000019 -0.000043 7 8 9 10 11 12 1 C 0.312942 -0.021904 -0.029586 -0.035722 -0.051577 0.010589 2 C -0.032688 -0.009668 0.009676 -0.013583 0.322234 -0.049367 3 C -0.049847 0.007985 -0.014724 0.000965 -0.004998 -0.000688 4 H -0.009139 0.000226 0.003079 -0.001112 -0.000396 0.000024 5 H 0.006698 -0.000331 -0.000020 -0.000090 0.000657 0.000080 6 H -0.003622 -0.000214 0.000460 0.000124 0.000431 0.000786 7 C 4.878456 0.404955 0.414846 0.404388 0.002178 -0.004598 8 H 0.404955 0.518126 -0.018788 -0.014791 -0.003197 0.000628 9 H 0.414846 -0.018788 0.539123 -0.016742 -0.000142 -0.000079 10 H 0.404388 -0.014791 -0.016742 0.556313 0.002359 -0.000094 11 C 0.002178 -0.003197 -0.000142 0.002359 4.879466 0.414700 12 H -0.004598 0.000628 -0.000079 -0.000094 0.414700 0.561467 13 H 0.000418 -0.000223 0.000021 0.000083 0.402989 -0.017345 14 H 0.001495 0.000777 0.000289 -0.004227 0.413731 -0.016127 15 C 0.004228 0.000183 -0.000369 -0.000139 -0.048492 -0.007948 16 H -0.000048 -0.000006 -0.000022 -0.000030 0.008723 -0.000237 17 H -0.000414 -0.000027 0.000017 -0.000004 -0.013190 0.000749 18 H 0.000398 -0.000102 -0.000007 -0.000063 -0.005481 0.000196 19 O -0.040287 -0.000152 -0.005092 0.004240 0.003250 0.000017 20 H 0.001085 -0.000568 0.003473 0.000147 -0.000393 -0.000013 21 H 0.007893 0.000361 -0.000832 0.000096 0.001390 -0.000367 22 O -0.018688 0.013316 -0.000054 0.000709 -0.022945 0.004445 23 H 0.001141 -0.000682 0.000042 -0.000077 -0.000091 -0.000118 13 14 15 16 17 18 1 C 0.009100 -0.016851 -0.043456 -0.006904 0.011089 -0.014911 2 C -0.029007 -0.025253 0.329189 -0.027032 -0.035901 -0.026284 3 C -0.000158 0.000649 -0.000707 -0.004392 -0.000161 0.001313 4 H 0.000029 -0.000028 -0.000093 -0.000116 0.000024 0.000165 5 H -0.000013 -0.000040 0.003559 0.000196 0.000072 -0.002309 6 H -0.000101 0.000120 -0.008947 0.000888 -0.000079 -0.000713 7 C 0.000418 0.001495 0.004228 -0.000048 -0.000414 0.000398 8 H -0.000223 0.000777 0.000183 -0.000006 -0.000027 -0.000102 9 H 0.000021 0.000289 -0.000369 -0.000022 0.000017 -0.000007 10 H 0.000083 -0.004227 -0.000139 -0.000030 -0.000004 -0.000063 11 C 0.402989 0.413731 -0.048492 0.008723 -0.013190 -0.005481 12 H -0.017345 -0.016127 -0.007948 -0.000237 0.000749 0.000196 13 H 0.557242 -0.021654 -0.009998 0.000088 0.003388 0.000133 14 H -0.021654 0.549992 0.007479 -0.000352 -0.000055 -0.000273 15 C -0.009998 0.007479 4.881296 0.407047 0.414512 0.405098 16 H 0.000088 -0.000352 0.407047 0.534548 -0.019213 -0.016060 17 H 0.003388 -0.000055 0.414512 -0.019213 0.550400 -0.018334 18 H 0.000133 -0.000273 0.405098 -0.016060 -0.018334 0.571964 19 O -0.000147 -0.000030 -0.014548 0.007283 0.000077 0.000342 20 H 0.000022 -0.000007 0.000613 -0.000224 0.000028 -0.000039 21 H -0.000160 0.000038 0.007477 0.000179 -0.000530 0.000112 22 O -0.001393 0.001658 -0.036376 0.001620 -0.003677 0.005825 23 H 0.001857 -0.000600 -0.004435 -0.000379 0.004574 0.000378 19 20 21 22 23 1 C 0.146352 -0.012294 -0.032179 -0.050144 0.003334 2 C 0.002760 -0.001028 -0.026756 0.191714 -0.020846 3 C -0.009282 0.002330 0.001632 0.000722 -0.000630 4 H -0.000530 0.000477 -0.000400 -0.000171 0.000026 5 H -0.000982 -0.000447 0.000500 0.000075 0.000019 6 H 0.003233 -0.000159 -0.000265 0.000117 -0.000043 7 C -0.040287 0.001085 0.007893 -0.018688 0.001141 8 H -0.000152 -0.000568 0.000361 0.013316 -0.000682 9 H -0.005092 0.003473 -0.000832 -0.000054 0.000042 10 H 0.004240 0.000147 0.000096 0.000709 -0.000077 11 C 0.003250 -0.000393 0.001390 -0.022945 -0.000091 12 H 0.000017 -0.000013 -0.000367 0.004445 -0.000118 13 H -0.000147 0.000022 -0.000160 -0.001393 0.001857 14 H -0.000030 -0.000007 0.000038 0.001658 -0.000600 15 C -0.014548 0.000613 0.007477 -0.036376 -0.004435 16 H 0.007283 -0.000224 0.000179 0.001620 -0.000379 17 H 0.000077 0.000028 -0.000530 -0.003677 0.004574 18 H 0.000342 -0.000039 0.000112 0.005825 0.000378 19 O 7.393679 0.336861 0.308364 -0.057172 0.002021 20 H 0.336861 0.418690 -0.013548 0.001229 0.000099 21 H 0.308364 -0.013548 0.387166 0.098472 -0.005117 22 O -0.057172 0.001229 0.098472 7.923418 0.331777 23 H 0.002021 0.000099 -0.005117 0.331777 0.462179 Mulliken charges: 1 1 C 0.230320 2 C 0.278056 3 C -0.279283 4 H 0.113249 5 H 0.124998 6 H 0.115931 7 C -0.281788 8 H 0.124094 9 H 0.115430 10 H 0.117248 11 C -0.301205 12 H 0.103298 13 H 0.104830 14 H 0.109269 15 C -0.285173 16 H 0.114442 17 H 0.106656 18 H 0.098651 19 O -0.080257 20 H 0.263665 21 H 0.266476 22 O -0.384479 23 H 0.225570 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.230320 2 C 0.278056 3 C 0.074896 7 C 0.074984 11 C 0.016193 15 C 0.034576 19 O 0.449884 22 O -0.158909 Electronic spatial extent (au): = 977.2391 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7760 Y= -0.2186 Z= -1.0534 Tot= 3.9263 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9041 YY= -37.5816 ZZ= -46.4420 XY= -3.6446 XZ= 3.7863 YZ= 1.1689 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7385 YY= 2.0610 ZZ= -6.7995 XY= -3.6446 XZ= 3.7863 YZ= 1.1689 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.9260 YYY= -4.4455 ZZZ= 13.0126 XYY= 1.7069 XXY= 8.2072 XXZ= -7.3245 XZZ= 0.3625 YZZ= 4.2128 YYZ= -4.9491 XYZ= 0.9518 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.1404 YYYY= -410.2379 ZZZZ= -348.6684 XXXY= 32.5170 XXXZ= 30.8520 YYYX= 36.3150 YYYZ= 28.2585 ZZZX= 5.2919 ZZZY= 7.2744 XXYY= -132.1382 XXZZ= -116.1427 YYZZ= -125.7692 XXYZ= 1.7044 YYXZ= 1.3541 ZZXY= 16.9420 N-N= 4.592110734460D+02 E-N=-1.810807933190D+03 KE= 3.860669962463D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.287 -0.698 110.011 1.625 2.138 106.259 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15753 LenP2D= 32804. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007324 0.000023472 -0.000014823 2 6 -0.000025391 -0.000022711 0.000013340 3 6 -0.000068690 0.000085837 0.000378068 4 1 -0.001067912 -0.000849176 0.000266978 5 1 0.001092517 -0.000514556 0.000006352 6 1 -0.000343601 0.000990295 -0.000669020 7 6 0.000160021 0.000079441 0.000055259 8 1 0.000314127 0.000116857 0.000046722 9 1 0.000148101 0.000055754 -0.000049839 10 1 0.000121854 0.000077169 0.000224354 11 6 -0.000024687 -0.000091825 -0.000050239 12 1 0.000029032 -0.000074464 -0.000090067 13 1 -0.000065727 -0.000119247 -0.000034313 14 1 -0.000038650 -0.000141377 -0.000077867 15 6 -0.000018334 0.000037558 0.000055975 16 1 -0.000023879 0.000061657 0.000084043 17 1 -0.000028099 0.000028576 0.000108313 18 1 -0.000013165 0.000102734 0.000018891 19 8 -0.000011105 0.000097593 -0.000135758 20 1 0.000082452 0.000129130 -0.000229977 21 1 0.000035115 0.000053878 -0.000075740 22 8 -0.000072102 -0.000057311 0.000048165 23 1 -0.000174553 -0.000069286 0.000121182 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092517 RMS 0.000285698 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt157 Step number 1 out of a maximum of 40 Point Number: 87 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09994 NET REACTION COORDINATE UP TO THIS POINT = 8.68709 # OF POINTS ALONG THE PATH = 157 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506586 0.565798 -0.012827 2 6 0 0.400229 -0.693546 -0.135015 3 6 0 -0.504960 1.222804 1.348381 4 1 0 -0.882126 2.241570 1.286696 5 1 0 -1.106872 0.661083 2.058628 6 1 0 0.515126 1.264549 1.728046 7 6 0 -0.362902 1.545789 -1.156459 8 1 0 -0.356219 1.048388 -2.123221 9 1 0 -1.173261 2.273875 -1.126644 10 1 0 0.568108 2.095830 -1.037985 11 6 0 1.844741 -0.304959 -0.416788 12 1 0 2.236789 0.335973 0.371834 13 1 0 2.456701 -1.204667 -0.450216 14 1 0 1.936615 0.211094 -1.368553 15 6 0 0.301196 -1.611786 1.078995 16 1 0 -0.729827 -1.871815 1.311125 17 1 0 0.851273 -2.530006 0.873535 18 1 0 0.750726 -1.150866 1.955396 19 8 0 -1.903791 -0.104899 -0.190198 20 1 0 -2.572354 0.498609 -0.552754 21 1 0 -1.677251 -0.835038 -0.849934 22 8 0 -0.172675 -1.365148 -1.292881 23 1 0 0.087318 -2.292632 -1.299161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556660 0.000000 3 C 1.511472 2.586934 0.000000 4 H 2.153602 3.504369 1.088092 0.000000 5 H 2.158784 2.986376 1.087327 1.773226 0.000000 6 H 2.136069 2.705242 1.089249 1.761157 1.761911 7 C 1.512919 2.576886 2.529570 2.592819 3.416574 8 H 2.170084 2.749456 3.479161 3.650725 4.266303 9 H 2.145360 3.502112 2.770762 2.431051 3.570919 10 H 2.132350 2.936692 2.758330 2.743822 3.801718 11 C 2.539714 1.522173 3.312247 4.101521 3.971516 12 H 2.779728 2.165584 3.042581 3.767745 3.759127 13 H 3.479501 2.142352 4.230721 5.103056 4.740714 14 H 2.816566 2.168057 3.790326 4.372469 4.605526 15 C 2.566410 1.525383 2.959284 4.036304 2.847502 16 H 2.782920 2.180978 3.103003 4.116277 2.667677 17 H 3.494770 2.143175 4.018510 5.093457 3.927063 18 H 2.898564 2.168365 2.753094 3.823871 2.597015 19 O 1.559960 2.378667 2.467134 2.954815 2.505799 20 H 2.136219 3.229859 2.900498 3.046040 2.998892 21 H 2.008368 2.201602 3.231341 3.829220 3.320156 22 O 2.340639 1.455996 3.712705 4.490652 4.026283 23 H 3.190297 2.002555 4.440559 5.308999 4.628744 6 7 8 9 10 6 H 0.000000 7 C 3.028267 0.000000 8 H 3.954520 1.087235 0.000000 9 H 3.466792 1.089807 1.778354 0.000000 10 H 2.888730 1.087823 1.768969 1.752691 0.000000 11 C 2.971793 2.974235 3.096399 4.032694 2.789170 12 H 2.380271 3.249265 3.668313 4.198730 2.805206 13 H 3.822509 4.001744 3.973377 5.072912 3.847797 14 H 3.566417 2.667241 2.554931 3.739641 2.352513 15 C 2.956407 3.925375 4.214607 4.705022 4.277764 16 H 3.400076 4.231268 4.523483 4.829710 4.790111 17 H 3.904079 4.712452 4.821149 5.583612 5.013227 18 H 2.437504 4.265649 4.764154 4.992950 4.419809 19 O 3.377308 2.456170 2.731597 2.658791 3.416465 20 H 3.914236 2.518477 2.771259 2.332033 3.556552 21 H 3.982557 2.736751 2.629387 3.161631 3.696888 22 O 4.063790 2.920335 2.558966 3.777737 3.548535 23 H 4.690474 3.867368 3.469612 4.740443 4.422439 11 12 13 14 15 11 C 0.000000 12 H 1.089229 0.000000 13 H 1.088617 1.760029 0.000000 14 H 1.086558 1.770493 1.765846 0.000000 15 C 2.515491 2.835553 2.674030 3.462367 0.000000 16 H 3.474064 3.815417 3.701536 4.316144 1.088351 17 H 2.757308 3.222607 2.467030 3.703857 1.089919 18 H 2.745849 2.631870 2.949613 3.782844 1.087476 19 O 3.760699 4.201743 4.504552 4.029527 2.956946 20 H 4.491652 4.899915 5.310655 4.591187 3.920927 21 H 3.587900 4.264233 4.169647 3.797813 2.870254 22 O 2.441620 3.386828 2.765765 2.634268 2.431293 23 H 2.796061 3.784443 2.741961 3.113415 2.482926 16 17 18 19 20 16 H 0.000000 17 H 1.767647 0.000000 18 H 1.768302 1.755722 0.000000 19 O 2.598876 3.821393 3.569885 0.000000 20 H 3.533817 4.788322 4.478219 0.970900 0.000000 21 H 2.577342 3.498098 3.723533 1.009789 1.633444 22 O 2.710716 2.664343 3.383769 2.408506 3.127274 23 H 2.767383 2.315293 3.512248 3.159191 3.927086 21 22 23 21 H 0.000000 22 O 1.655587 0.000000 23 H 2.332400 0.963255 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3465522 1.7452495 1.7318915 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2669226549 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2305128201 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32807. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.88D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000467 -0.000048 0.000002 Rot= 1.000000 -0.000015 0.000227 0.000211 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6220800. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1435. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1039 447. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1435. Iteration 1 A^-1*A deviation from orthogonality is 1.29D-15 for 288 251. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.138716658 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20711591D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27052 -19.18059 -10.30173 -10.27887 -10.19628 Alpha occ. eigenvalues -- -10.19499 -10.18611 -10.18437 -1.16586 -1.07305 Alpha occ. eigenvalues -- -0.86582 -0.79177 -0.74234 -0.71766 -0.70052 Alpha occ. eigenvalues -- -0.64099 -0.61296 -0.55229 -0.53082 -0.50888 Alpha occ. eigenvalues -- -0.48983 -0.47044 -0.45668 -0.43453 -0.42910 Alpha occ. eigenvalues -- -0.42375 -0.41646 -0.40722 -0.40055 -0.38916 Alpha occ. eigenvalues -- -0.38119 -0.36461 -0.33442 Alpha virt. eigenvalues -- -0.01658 0.01827 0.02618 0.04663 0.06029 Alpha virt. eigenvalues -- 0.06940 0.07290 0.07936 0.08774 0.09711 Alpha virt. eigenvalues -- 0.09969 0.11428 0.11843 0.12100 0.12440 Alpha virt. eigenvalues -- 0.13716 0.14574 0.15381 0.15659 0.17300 Alpha virt. eigenvalues -- 0.18264 0.19640 0.20417 0.21465 0.23370 Alpha virt. eigenvalues -- 0.24167 0.25270 0.25949 0.27903 0.28574 Alpha virt. eigenvalues -- 0.28789 0.31385 0.32395 0.34570 0.36344 Alpha virt. eigenvalues -- 0.36807 0.37614 0.38090 0.38371 0.39163 Alpha virt. eigenvalues -- 0.39993 0.40398 0.41020 0.41274 0.41341 Alpha virt. eigenvalues -- 0.42457 0.43276 0.43369 0.43921 0.45140 Alpha virt. eigenvalues -- 0.45674 0.46048 0.46519 0.48264 0.48885 Alpha virt. eigenvalues -- 0.49777 0.51592 0.52921 0.53834 0.55157 Alpha virt. eigenvalues -- 0.57220 0.58818 0.60399 0.62918 0.64493 Alpha virt. eigenvalues -- 0.66007 0.67019 0.67738 0.70392 0.72071 Alpha virt. eigenvalues -- 0.74434 0.76622 0.77949 0.79428 0.80568 Alpha virt. eigenvalues -- 0.82851 0.83672 0.84882 0.86028 0.87674 Alpha virt. eigenvalues -- 0.88317 0.89763 0.91017 0.91869 0.93843 Alpha virt. eigenvalues -- 0.94992 0.95422 0.96855 0.97554 0.98584 Alpha virt. eigenvalues -- 1.00244 1.01879 1.02791 1.03383 1.04618 Alpha virt. eigenvalues -- 1.06230 1.07381 1.07701 1.08598 1.10535 Alpha virt. eigenvalues -- 1.11372 1.13268 1.15239 1.16434 1.17852 Alpha virt. eigenvalues -- 1.18775 1.20253 1.21458 1.22568 1.24319 Alpha virt. eigenvalues -- 1.24830 1.26112 1.26863 1.27794 1.29468 Alpha virt. eigenvalues -- 1.30198 1.30959 1.32390 1.33899 1.34793 Alpha virt. eigenvalues -- 1.37640 1.38325 1.40542 1.41205 1.42645 Alpha virt. eigenvalues -- 1.44147 1.44757 1.45353 1.47240 1.48255 Alpha virt. eigenvalues -- 1.48940 1.51060 1.51832 1.52123 1.52638 Alpha virt. eigenvalues -- 1.53743 1.55636 1.56288 1.57702 1.58452 Alpha virt. eigenvalues -- 1.59615 1.61017 1.62188 1.63574 1.66499 Alpha virt. eigenvalues -- 1.67483 1.67985 1.71973 1.74788 1.80479 Alpha virt. eigenvalues -- 1.80904 1.82468 1.84225 1.87802 1.89805 Alpha virt. eigenvalues -- 1.90650 1.91889 1.96422 1.99167 2.00600 Alpha virt. eigenvalues -- 2.03138 2.04053 2.05713 2.08021 2.09810 Alpha virt. eigenvalues -- 2.11443 2.16844 2.18963 2.22007 2.24753 Alpha virt. eigenvalues -- 2.26790 2.29344 2.30487 2.41647 2.43385 Alpha virt. eigenvalues -- 2.43585 2.46683 2.47826 2.48452 2.49740 Alpha virt. eigenvalues -- 2.51562 2.53698 2.54818 2.56753 2.58655 Alpha virt. eigenvalues -- 2.60848 2.64281 2.65743 2.67744 2.69765 Alpha virt. eigenvalues -- 2.69976 2.72637 2.73932 2.75245 2.76488 Alpha virt. eigenvalues -- 2.77515 2.78062 2.78969 2.80125 2.81775 Alpha virt. eigenvalues -- 2.83658 2.84813 2.86177 2.87375 2.87692 Alpha virt. eigenvalues -- 2.88357 2.89794 2.90084 2.92799 2.95448 Alpha virt. eigenvalues -- 2.97040 2.98838 2.99955 3.01704 3.02567 Alpha virt. eigenvalues -- 3.03661 3.03791 3.05757 3.07941 3.08808 Alpha virt. eigenvalues -- 3.09110 3.09908 3.11726 3.13170 3.13256 Alpha virt. eigenvalues -- 3.17118 3.17892 3.19266 3.22025 3.22934 Alpha virt. eigenvalues -- 3.23988 3.25010 3.26148 3.27825 3.30000 Alpha virt. eigenvalues -- 3.30890 3.31243 3.33049 3.35329 3.36276 Alpha virt. eigenvalues -- 3.36701 3.38302 3.39323 3.40295 3.40944 Alpha virt. eigenvalues -- 3.42424 3.43175 3.43603 3.44767 3.45625 Alpha virt. eigenvalues -- 3.47164 3.48221 3.49312 3.51249 3.52128 Alpha virt. eigenvalues -- 3.54688 3.55146 3.56034 3.57042 3.58445 Alpha virt. eigenvalues -- 3.59114 3.61971 3.62420 3.63895 3.66267 Alpha virt. eigenvalues -- 3.67451 3.69379 3.70316 3.70828 3.72914 Alpha virt. eigenvalues -- 3.73751 3.77033 3.77658 3.79623 3.80786 Alpha virt. eigenvalues -- 3.81912 3.82869 3.86264 3.88730 3.89751 Alpha virt. eigenvalues -- 3.90845 3.92109 3.93983 3.94900 3.96073 Alpha virt. eigenvalues -- 3.98025 3.98623 3.99707 4.00941 4.01620 Alpha virt. eigenvalues -- 4.02718 4.03783 4.04515 4.05279 4.07105 Alpha virt. eigenvalues -- 4.08834 4.10086 4.10670 4.12480 4.13399 Alpha virt. eigenvalues -- 4.14230 4.15483 4.16475 4.16818 4.18674 Alpha virt. eigenvalues -- 4.19113 4.20201 4.21286 4.22515 4.23512 Alpha virt. eigenvalues -- 4.23842 4.27056 4.28218 4.29936 4.30847 Alpha virt. eigenvalues -- 4.32733 4.33483 4.34016 4.35014 4.36681 Alpha virt. eigenvalues -- 4.37829 4.40025 4.43030 4.45278 4.45711 Alpha virt. eigenvalues -- 4.48634 4.51667 4.53019 4.54442 4.55791 Alpha virt. eigenvalues -- 4.57124 4.58561 4.59761 4.62980 4.63563 Alpha virt. eigenvalues -- 4.64722 4.66374 4.69040 4.69981 4.70864 Alpha virt. eigenvalues -- 4.72555 4.73873 4.75190 4.76433 4.77516 Alpha virt. eigenvalues -- 4.79211 4.81612 4.82353 4.83440 4.86558 Alpha virt. eigenvalues -- 4.94931 4.96877 4.97506 5.01081 5.04954 Alpha virt. eigenvalues -- 5.07241 5.08885 5.09363 5.10918 5.14884 Alpha virt. eigenvalues -- 5.16519 5.17633 5.21241 5.21923 5.23666 Alpha virt. eigenvalues -- 5.23818 5.25608 5.27188 5.29884 5.33042 Alpha virt. eigenvalues -- 5.33565 5.33961 5.35451 5.37049 5.38820 Alpha virt. eigenvalues -- 5.39743 5.40338 5.41054 5.43789 5.44485 Alpha virt. eigenvalues -- 5.46705 5.48483 5.50823 5.53937 5.57754 Alpha virt. eigenvalues -- 5.59627 5.62927 5.64939 5.65413 5.67926 Alpha virt. eigenvalues -- 5.69040 5.72049 5.72161 5.73242 5.74794 Alpha virt. eigenvalues -- 5.79960 5.90685 6.03599 6.04306 6.36264 Alpha virt. eigenvalues -- 6.49655 6.56081 6.62293 6.67161 6.68989 Alpha virt. eigenvalues -- 6.70769 6.82691 6.89837 6.91245 6.93965 Alpha virt. eigenvalues -- 7.10117 7.23012 7.27149 7.36330 7.42472 Alpha virt. eigenvalues -- 7.50297 7.78394 22.60411 22.70543 23.59102 Alpha virt. eigenvalues -- 23.66157 23.72089 23.81939 44.15895 44.33390 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164441 0.244532 0.283330 -0.028209 -0.015121 -0.056060 2 C 0.244532 4.956720 -0.039122 0.007530 -0.016272 0.010649 3 C 0.283330 -0.039122 4.869948 0.409086 0.401598 0.423765 4 H -0.028209 0.007530 0.409086 0.544004 -0.018756 -0.019004 5 H -0.015121 -0.016272 0.401598 -0.018756 0.530480 -0.013957 6 H -0.056060 0.010649 0.423765 -0.019004 -0.013957 0.546144 7 C 0.312930 -0.032864 -0.050481 -0.009091 0.006750 -0.003920 8 H -0.022009 -0.009473 0.007999 0.000212 -0.000328 -0.000211 9 H -0.029953 0.009686 -0.014706 0.003136 -0.000030 0.000476 10 H -0.035236 -0.013705 0.000888 -0.001032 -0.000094 0.000141 11 C -0.051593 0.322189 -0.004891 -0.000397 0.000661 0.000582 12 H 0.010567 -0.049259 -0.000605 0.000020 0.000081 0.000771 13 H 0.009119 -0.029075 -0.000166 0.000028 -0.000014 -0.000100 14 H -0.016928 -0.025161 0.000648 -0.000028 -0.000040 0.000115 15 C -0.044142 0.328936 -0.000101 -0.000088 0.003709 -0.008725 16 H -0.006802 -0.027015 -0.004573 -0.000121 0.000205 0.000884 17 H 0.011103 -0.035903 -0.000170 0.000024 0.000081 -0.000085 18 H -0.015057 -0.026365 0.001474 0.000165 -0.002515 -0.000687 19 O 0.146523 0.002831 -0.008877 -0.000695 -0.000995 0.003259 20 H -0.012117 -0.001019 0.002198 0.000507 -0.000447 -0.000157 21 H -0.032278 -0.026680 0.001584 -0.000395 0.000495 -0.000270 22 O -0.049803 0.191383 0.000695 -0.000173 0.000081 0.000112 23 H 0.003322 -0.020828 -0.000629 0.000026 0.000017 -0.000041 7 8 9 10 11 12 1 C 0.312930 -0.022009 -0.029953 -0.035236 -0.051593 0.010567 2 C -0.032864 -0.009473 0.009686 -0.013705 0.322189 -0.049259 3 C -0.050481 0.007999 -0.014706 0.000888 -0.004891 -0.000605 4 H -0.009091 0.000212 0.003136 -0.001032 -0.000397 0.000020 5 H 0.006750 -0.000328 -0.000030 -0.000094 0.000661 0.000081 6 H -0.003920 -0.000211 0.000476 0.000141 0.000582 0.000771 7 C 4.878406 0.404961 0.415264 0.403995 0.002204 -0.004653 8 H 0.404961 0.518060 -0.018806 -0.014806 -0.003290 0.000641 9 H 0.415264 -0.018806 0.539103 -0.016686 -0.000145 -0.000079 10 H 0.403995 -0.014806 -0.016686 0.556547 0.002435 -0.000103 11 C 0.002204 -0.003290 -0.000145 0.002435 4.879277 0.414662 12 H -0.004653 0.000641 -0.000079 -0.000103 0.414662 0.561430 13 H 0.000416 -0.000222 0.000021 0.000083 0.403023 -0.017342 14 H 0.001529 0.000767 0.000289 -0.004227 0.413718 -0.016127 15 C 0.004234 0.000170 -0.000368 -0.000133 -0.048554 -0.007984 16 H -0.000056 -0.000005 -0.000022 -0.000030 0.008725 -0.000237 17 H -0.000406 -0.000027 0.000017 -0.000004 -0.013218 0.000746 18 H 0.000382 -0.000101 -0.000007 -0.000063 -0.005461 0.000215 19 O -0.040318 -0.000137 -0.005058 0.004234 0.003260 0.000018 20 H 0.001014 -0.000570 0.003485 0.000148 -0.000395 -0.000013 21 H 0.007997 0.000361 -0.000834 0.000089 0.001390 -0.000367 22 O -0.018590 0.013260 -0.000061 0.000707 -0.022823 0.004447 23 H 0.001131 -0.000678 0.000042 -0.000076 -0.000105 -0.000118 13 14 15 16 17 18 1 C 0.009119 -0.016928 -0.044142 -0.006802 0.011103 -0.015057 2 C -0.029075 -0.025161 0.328936 -0.027015 -0.035903 -0.026365 3 C -0.000166 0.000648 -0.000101 -0.004573 -0.000170 0.001474 4 H 0.000028 -0.000028 -0.000088 -0.000121 0.000024 0.000165 5 H -0.000014 -0.000040 0.003709 0.000205 0.000081 -0.002515 6 H -0.000100 0.000115 -0.008725 0.000884 -0.000085 -0.000687 7 C 0.000416 0.001529 0.004234 -0.000056 -0.000406 0.000382 8 H -0.000222 0.000767 0.000170 -0.000005 -0.000027 -0.000101 9 H 0.000021 0.000289 -0.000368 -0.000022 0.000017 -0.000007 10 H 0.000083 -0.004227 -0.000133 -0.000030 -0.000004 -0.000063 11 C 0.403023 0.413718 -0.048554 0.008725 -0.013218 -0.005461 12 H -0.017342 -0.016127 -0.007984 -0.000237 0.000746 0.000215 13 H 0.557289 -0.021651 -0.009970 0.000086 0.003396 0.000133 14 H -0.021651 0.549986 0.007478 -0.000352 -0.000056 -0.000271 15 C -0.009970 0.007478 4.881698 0.407039 0.414477 0.405253 16 H 0.000086 -0.000352 0.407039 0.534791 -0.019239 -0.016119 17 H 0.003396 -0.000056 0.414477 -0.019239 0.550419 -0.018237 18 H 0.000133 -0.000271 0.405253 -0.016119 -0.018237 0.571623 19 O -0.000148 -0.000030 -0.014630 0.007319 0.000068 0.000348 20 H 0.000022 -0.000007 0.000622 -0.000225 0.000028 -0.000038 21 H -0.000161 0.000040 0.007496 0.000191 -0.000529 0.000108 22 O -0.001393 0.001630 -0.036317 0.001611 -0.003656 0.005817 23 H 0.001855 -0.000597 -0.004417 -0.000375 0.004571 0.000378 19 20 21 22 23 1 C 0.146523 -0.012117 -0.032278 -0.049803 0.003322 2 C 0.002831 -0.001019 -0.026680 0.191383 -0.020828 3 C -0.008877 0.002198 0.001584 0.000695 -0.000629 4 H -0.000695 0.000507 -0.000395 -0.000173 0.000026 5 H -0.000995 -0.000447 0.000495 0.000081 0.000017 6 H 0.003259 -0.000157 -0.000270 0.000112 -0.000041 7 C -0.040318 0.001014 0.007997 -0.018590 0.001131 8 H -0.000137 -0.000570 0.000361 0.013260 -0.000678 9 H -0.005058 0.003485 -0.000834 -0.000061 0.000042 10 H 0.004234 0.000148 0.000089 0.000707 -0.000076 11 C 0.003260 -0.000395 0.001390 -0.022823 -0.000105 12 H 0.000018 -0.000013 -0.000367 0.004447 -0.000118 13 H -0.000148 0.000022 -0.000161 -0.001393 0.001855 14 H -0.000030 -0.000007 0.000040 0.001630 -0.000597 15 C -0.014630 0.000622 0.007496 -0.036317 -0.004417 16 H 0.007319 -0.000225 0.000191 0.001611 -0.000375 17 H 0.000068 0.000028 -0.000529 -0.003656 0.004571 18 H 0.000348 -0.000038 0.000108 0.005817 0.000378 19 O 7.393821 0.336942 0.308222 -0.057467 0.002034 20 H 0.336942 0.418613 -0.013580 0.001253 0.000099 21 H 0.308222 -0.013580 0.386899 0.098849 -0.005139 22 O -0.057467 0.001253 0.098849 7.922592 0.331850 23 H 0.002034 0.000099 -0.005139 0.331850 0.462005 Mulliken charges: 1 1 C 0.229442 2 C 0.278284 3 C -0.278895 4 H 0.113249 5 H 0.124409 6 H 0.116319 7 C -0.280834 8 H 0.124232 9 H 0.115235 10 H 0.116926 11 C -0.301253 12 H 0.103290 13 H 0.104772 14 H 0.109272 15 C -0.285682 16 H 0.114318 17 H 0.106598 18 H 0.099025 19 O -0.080525 20 H 0.263636 21 H 0.266512 22 O -0.384004 23 H 0.225673 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.229442 2 C 0.278284 3 C 0.075082 7 C 0.075559 11 C 0.016083 15 C 0.034259 19 O 0.449622 22 O -0.158331 Electronic spatial extent (au): = 977.2032 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7686 Y= -0.2165 Z= -1.0607 Tot= 3.9210 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9438 YY= -37.5573 ZZ= -46.4348 XY= -3.6415 XZ= 3.8161 YZ= 1.1532 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.7015 YY= 2.0880 ZZ= -6.7895 XY= -3.6415 XZ= 3.8161 YZ= 1.1532 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.7529 YYY= -4.5088 ZZZ= 12.9928 XYY= 1.6575 XXY= 8.2882 XXZ= -7.3988 XZZ= 0.3378 YZZ= 4.2220 YYZ= -4.9207 XYZ= 0.9728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.4584 YYYY= -410.3122 ZZZZ= -348.6391 XXXY= 32.4503 XXXZ= 31.1732 YYYX= 36.3275 YYYZ= 28.3299 ZZZX= 5.3973 ZZZY= 7.2240 XXYY= -131.9510 XXZZ= -116.1183 YYZZ= -125.7869 XXYZ= 1.6956 YYXZ= 1.4420 ZZXY= 16.9916 N-N= 4.592305128201D+02 E-N=-1.810845856971D+03 KE= 3.860674264926D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.291 -0.708 110.027 1.639 2.140 106.240 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32807. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000006941 0.000022431 -0.000016121 2 6 -0.000023117 -0.000021893 0.000011569 3 6 -0.000061737 0.000096265 0.000373990 4 1 -0.001004856 -0.000862264 0.000255328 5 1 0.001057772 -0.000454084 -0.000016155 6 1 -0.000385452 0.000958212 -0.000638963 7 6 0.000153493 0.000076140 0.000052343 8 1 0.000299335 0.000111132 0.000044274 9 1 0.000144255 0.000058741 -0.000044418 10 1 0.000120919 0.000066939 0.000212811 11 6 -0.000022056 -0.000088872 -0.000045238 12 1 0.000027737 -0.000074698 -0.000079735 13 1 -0.000063027 -0.000115690 -0.000033198 14 1 -0.000032514 -0.000131536 -0.000069306 15 6 -0.000015722 0.000034915 0.000052768 16 1 -0.000022004 0.000064706 0.000084112 17 1 -0.000028902 0.000025880 0.000101511 18 1 -0.000006483 0.000090828 0.000015088 19 8 -0.000008157 0.000089978 -0.000130654 20 1 0.000078264 0.000123399 -0.000214637 21 1 0.000033658 0.000051405 -0.000076084 22 8 -0.000065871 -0.000056649 0.000043822 23 1 -0.000168593 -0.000065285 0.000116893 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057772 RMS 0.000276087 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt158 Step number 1 out of a maximum of 40 Point Number: 88 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09980 NET REACTION COORDINATE UP TO THIS POINT = 8.78688 # OF POINTS ALONG THE PATH = 158 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506646 0.566086 -0.013042 2 6 0 0.399578 -0.694029 -0.134669 3 6 0 -0.507503 1.221085 1.348471 4 1 0 -0.911018 2.230089 1.291827 5 1 0 -1.086790 0.643644 2.064783 6 1 0 0.515963 1.288428 1.715491 7 6 0 -0.359080 1.547569 -1.154970 8 1 0 -0.348680 1.051186 -2.122225 9 1 0 -1.169683 2.275437 -1.127686 10 1 0 0.571375 2.097659 -1.032513 11 6 0 1.844200 -0.307151 -0.417976 12 1 0 2.237522 0.334056 0.369783 13 1 0 2.455140 -1.207568 -0.451125 14 1 0 1.935798 0.207834 -1.370342 15 6 0 0.300768 -1.610789 1.080358 16 1 0 -0.730264 -1.870171 1.313317 17 1 0 0.850572 -2.529412 0.876044 18 1 0 0.750784 -1.148452 1.955801 19 8 0 -1.903924 -0.102554 -0.193294 20 1 0 -2.570485 0.501747 -0.558189 21 1 0 -1.676325 -0.833797 -0.851911 22 8 0 -0.174383 -1.366343 -1.291774 23 1 0 0.083081 -2.294553 -1.296159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556896 0.000000 3 C 1.510874 2.586536 0.000000 4 H 2.152930 3.507567 1.088173 0.000000 5 H 2.158689 2.972583 1.087251 1.773461 0.000000 6 H 2.134322 2.714181 1.089368 1.761389 1.762546 7 C 1.512972 2.577080 2.528999 2.599478 3.422492 8 H 2.170007 2.748826 3.478480 3.655378 4.271058 9 H 2.145677 3.502341 2.771550 2.433723 3.586290 10 H 2.132408 2.937543 2.757072 2.759998 3.802225 11 C 2.540274 1.522127 3.314566 4.117310 3.957121 12 H 2.780441 2.165518 3.046279 3.789250 3.744319 13 H 3.479935 2.142242 4.232513 5.117265 4.722505 14 H 2.817115 2.167998 3.793197 4.391016 4.596308 15 C 2.566364 1.525288 2.957144 4.033050 2.824337 16 H 2.782909 2.180944 3.099472 4.104299 2.647844 17 H 3.494943 2.143261 4.016688 5.092045 3.903172 18 H 2.897777 2.167928 2.750790 3.823217 2.569079 19 O 1.559473 2.378950 2.465573 2.938141 2.514644 20 H 2.135594 3.229633 2.899775 3.027137 3.016865 21 H 2.007865 2.200760 3.229607 3.816897 3.322271 22 O 2.340905 1.456134 3.711691 4.489092 4.017339 23 H 3.190207 2.002724 4.438757 5.306438 4.614925 6 7 8 9 10 6 H 0.000000 7 C 3.012042 0.000000 8 H 3.941060 1.087238 0.000000 9 H 3.449528 1.089776 1.778186 0.000000 10 H 2.865214 1.087815 1.768921 1.752697 0.000000 11 C 2.976872 2.972809 3.091645 4.031990 2.789417 12 H 2.384434 3.246511 3.662352 4.197669 2.802281 13 H 3.832053 4.000752 3.969377 5.072317 3.848520 14 H 3.564545 2.666034 2.548609 3.738699 2.355253 15 C 2.975763 3.925215 4.214787 4.705362 4.276685 16 H 3.419295 4.232158 4.525802 4.830905 4.789661 17 H 3.923333 4.712754 4.821670 5.584168 5.013016 18 H 2.459934 4.263476 4.762093 4.991903 4.415818 19 O 3.381441 2.456475 2.733254 2.658390 3.416480 20 H 3.913394 2.517976 2.772095 2.330783 3.555729 21 H 3.987670 2.738226 2.632394 3.162288 3.698405 22 O 4.070384 2.922963 2.562123 3.778903 3.552841 23 H 4.700550 3.870057 3.473150 4.741582 4.427128 11 12 13 14 15 11 C 0.000000 12 H 1.089226 0.000000 13 H 1.088622 1.760072 0.000000 14 H 1.086554 1.770594 1.765797 0.000000 15 C 2.515285 2.835200 2.673827 3.462173 0.000000 16 H 3.473942 3.815315 3.701229 4.316018 1.088381 17 H 2.756852 3.221705 2.466433 3.703577 1.089906 18 H 2.745572 2.631288 2.949851 3.782459 1.087507 19 O 3.760422 4.202292 4.504328 4.028057 2.959329 20 H 4.490370 4.899612 5.309438 4.588307 3.923231 21 H 3.586049 4.263169 4.167654 3.794890 2.871632 22 O 2.441329 3.386652 2.765193 2.633831 2.431569 23 H 2.796875 3.785045 2.742678 3.114483 2.482489 16 17 18 19 20 16 H 0.000000 17 H 1.767723 0.000000 18 H 1.768380 1.755814 0.000000 19 O 2.602273 3.823659 3.572112 0.000000 20 H 3.537647 4.790468 4.480417 0.970893 0.000000 21 H 2.580177 3.499449 3.724662 1.010095 1.633852 22 O 2.710967 2.665089 3.383807 2.407308 3.125574 23 H 2.766043 2.315743 3.512067 3.157429 3.924959 21 22 23 21 H 0.000000 22 O 1.653153 0.000000 23 H 2.329522 0.963265 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3471850 1.7449836 1.7319782 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2851619065 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2487474977 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.89D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000436 -0.000065 -0.000005 Rot= 1.000000 -0.000015 0.000238 0.000202 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6229443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1439. Iteration 1 A*A^-1 deviation from orthogonality is 2.55D-15 for 1405 815. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 1439. Iteration 1 A^-1*A deviation from orthogonality is 1.53D-15 for 1426 758. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.138922660 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20650368D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27043 -19.18072 -10.30164 -10.27890 -10.19626 Alpha occ. eigenvalues -- -10.19497 -10.18613 -10.18436 -1.16583 -1.07312 Alpha occ. eigenvalues -- -0.86586 -0.79179 -0.74240 -0.71758 -0.70057 Alpha occ. eigenvalues -- -0.64090 -0.61297 -0.55232 -0.53085 -0.50885 Alpha occ. eigenvalues -- -0.48971 -0.47046 -0.45682 -0.43466 -0.42921 Alpha occ. eigenvalues -- -0.42363 -0.41642 -0.40707 -0.40064 -0.38926 Alpha occ. eigenvalues -- -0.38116 -0.36463 -0.33453 Alpha virt. eigenvalues -- -0.01649 0.01845 0.02616 0.04662 0.06030 Alpha virt. eigenvalues -- 0.06953 0.07274 0.07977 0.08805 0.09710 Alpha virt. eigenvalues -- 0.09962 0.11452 0.11853 0.12117 0.12427 Alpha virt. eigenvalues -- 0.13731 0.14588 0.15382 0.15667 0.17262 Alpha virt. eigenvalues -- 0.18249 0.19567 0.20326 0.21491 0.23424 Alpha virt. eigenvalues -- 0.24161 0.25253 0.25943 0.27953 0.28516 Alpha virt. eigenvalues -- 0.28794 0.31432 0.32385 0.34604 0.36311 Alpha virt. eigenvalues -- 0.36863 0.37553 0.38067 0.38374 0.39228 Alpha virt. eigenvalues -- 0.40023 0.40453 0.40988 0.41246 0.41401 Alpha virt. eigenvalues -- 0.42435 0.43275 0.43376 0.43940 0.45150 Alpha virt. eigenvalues -- 0.45669 0.46035 0.46521 0.48244 0.48865 Alpha virt. eigenvalues -- 0.49733 0.51681 0.52889 0.53853 0.55199 Alpha virt. eigenvalues -- 0.57172 0.58836 0.60455 0.62918 0.64463 Alpha virt. eigenvalues -- 0.66054 0.67010 0.67698 0.70433 0.71981 Alpha virt. eigenvalues -- 0.74447 0.76659 0.77850 0.79480 0.80543 Alpha virt. eigenvalues -- 0.82881 0.83615 0.84938 0.85893 0.87743 Alpha virt. eigenvalues -- 0.88290 0.89676 0.91080 0.91861 0.93902 Alpha virt. eigenvalues -- 0.95018 0.95403 0.97000 0.97643 0.98734 Alpha virt. eigenvalues -- 1.00338 1.01893 1.02781 1.03533 1.04648 Alpha virt. eigenvalues -- 1.06108 1.07477 1.07700 1.08677 1.10567 Alpha virt. eigenvalues -- 1.11379 1.13332 1.15118 1.16387 1.17767 Alpha virt. eigenvalues -- 1.18758 1.20253 1.21505 1.22643 1.24245 Alpha virt. eigenvalues -- 1.24904 1.26114 1.26926 1.27805 1.29470 Alpha virt. eigenvalues -- 1.30247 1.30948 1.32416 1.33917 1.34800 Alpha virt. eigenvalues -- 1.37554 1.38290 1.40604 1.41230 1.42638 Alpha virt. eigenvalues -- 1.44127 1.44970 1.45504 1.47219 1.48279 Alpha virt. eigenvalues -- 1.48984 1.51081 1.51833 1.52056 1.52575 Alpha virt. eigenvalues -- 1.53703 1.55529 1.56243 1.57815 1.58484 Alpha virt. eigenvalues -- 1.59578 1.60943 1.62385 1.63509 1.66465 Alpha virt. eigenvalues -- 1.67390 1.67944 1.72131 1.74789 1.80620 Alpha virt. eigenvalues -- 1.81007 1.82397 1.84302 1.87800 1.89857 Alpha virt. eigenvalues -- 1.90716 1.91926 1.96503 1.99315 2.00632 Alpha virt. eigenvalues -- 2.03088 2.03986 2.05738 2.07930 2.09678 Alpha virt. eigenvalues -- 2.11517 2.16718 2.19035 2.22112 2.24712 Alpha virt. eigenvalues -- 2.26872 2.29333 2.30607 2.41721 2.43332 Alpha virt. eigenvalues -- 2.43546 2.46608 2.47925 2.48453 2.49739 Alpha virt. eigenvalues -- 2.51557 2.53696 2.54771 2.56439 2.58517 Alpha virt. eigenvalues -- 2.60737 2.64019 2.65877 2.67638 2.69757 Alpha virt. eigenvalues -- 2.70096 2.72734 2.73865 2.75337 2.76705 Alpha virt. eigenvalues -- 2.77505 2.78178 2.78827 2.80145 2.81897 Alpha virt. eigenvalues -- 2.83673 2.84689 2.86227 2.87289 2.87814 Alpha virt. eigenvalues -- 2.88318 2.89751 2.90134 2.92991 2.95296 Alpha virt. eigenvalues -- 2.97080 2.98898 2.99880 3.01646 3.02726 Alpha virt. eigenvalues -- 3.03636 3.03872 3.05831 3.07853 3.08873 Alpha virt. eigenvalues -- 3.09205 3.09908 3.11669 3.13199 3.13367 Alpha virt. eigenvalues -- 3.17241 3.17762 3.19271 3.22064 3.22959 Alpha virt. eigenvalues -- 3.23889 3.25055 3.26153 3.27779 3.30081 Alpha virt. eigenvalues -- 3.30793 3.31252 3.33071 3.35435 3.36305 Alpha virt. eigenvalues -- 3.36612 3.38220 3.39302 3.40204 3.40981 Alpha virt. eigenvalues -- 3.42433 3.43187 3.43609 3.44797 3.45736 Alpha virt. eigenvalues -- 3.47105 3.48326 3.49186 3.51539 3.52056 Alpha virt. eigenvalues -- 3.54611 3.55022 3.55956 3.57156 3.58479 Alpha virt. eigenvalues -- 3.59105 3.61981 3.62703 3.63995 3.66255 Alpha virt. eigenvalues -- 3.67601 3.69448 3.70268 3.70731 3.72931 Alpha virt. eigenvalues -- 3.73647 3.77073 3.77701 3.79541 3.80735 Alpha virt. eigenvalues -- 3.81873 3.82912 3.86261 3.88831 3.89705 Alpha virt. eigenvalues -- 3.90770 3.92134 3.94060 3.94969 3.96117 Alpha virt. eigenvalues -- 3.98066 3.98592 3.99873 4.01150 4.01665 Alpha virt. eigenvalues -- 4.02748 4.03669 4.04458 4.05390 4.07116 Alpha virt. eigenvalues -- 4.08737 4.10019 4.10637 4.12565 4.13447 Alpha virt. eigenvalues -- 4.13937 4.15532 4.16550 4.16777 4.18640 Alpha virt. eigenvalues -- 4.19169 4.20401 4.21356 4.22520 4.23484 Alpha virt. eigenvalues -- 4.23976 4.26952 4.28278 4.29948 4.30974 Alpha virt. eigenvalues -- 4.32707 4.33346 4.34208 4.35039 4.36491 Alpha virt. eigenvalues -- 4.37875 4.40122 4.43091 4.45396 4.45745 Alpha virt. eigenvalues -- 4.48586 4.51381 4.53102 4.54407 4.55934 Alpha virt. eigenvalues -- 4.57234 4.58494 4.59767 4.63039 4.63515 Alpha virt. eigenvalues -- 4.64773 4.66311 4.69171 4.70118 4.70829 Alpha virt. eigenvalues -- 4.72586 4.73747 4.75184 4.76330 4.77406 Alpha virt. eigenvalues -- 4.79393 4.81422 4.82392 4.83460 4.86616 Alpha virt. eigenvalues -- 4.94722 4.96852 4.97535 5.01085 5.04931 Alpha virt. eigenvalues -- 5.07361 5.08942 5.09345 5.10912 5.15047 Alpha virt. eigenvalues -- 5.16583 5.17651 5.21291 5.21762 5.23694 Alpha virt. eigenvalues -- 5.23758 5.25551 5.27111 5.29942 5.32990 Alpha virt. eigenvalues -- 5.33617 5.34008 5.35494 5.37052 5.38821 Alpha virt. eigenvalues -- 5.39624 5.40348 5.41219 5.43792 5.44618 Alpha virt. eigenvalues -- 5.46496 5.48576 5.50833 5.53912 5.57805 Alpha virt. eigenvalues -- 5.59681 5.62989 5.64952 5.65406 5.67748 Alpha virt. eigenvalues -- 5.69121 5.71996 5.72214 5.73401 5.74741 Alpha virt. eigenvalues -- 5.79894 5.90627 6.03613 6.04301 6.36268 Alpha virt. eigenvalues -- 6.49664 6.56093 6.62291 6.67125 6.68999 Alpha virt. eigenvalues -- 6.70808 6.82749 6.89857 6.91305 6.94041 Alpha virt. eigenvalues -- 7.10199 7.23056 7.27131 7.36308 7.42477 Alpha virt. eigenvalues -- 7.50307 7.78371 22.60475 22.70454 23.59124 Alpha virt. eigenvalues -- 23.66576 23.72062 23.82219 44.16081 44.33411 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.163384 0.243903 0.285051 -0.027751 -0.014919 -0.055682 2 C 0.243903 4.959228 -0.039839 0.007670 -0.017004 0.010253 3 C 0.285051 -0.039839 4.868272 0.408584 0.402324 0.423540 4 H -0.027751 0.007670 0.408584 0.543812 -0.018916 -0.018813 5 H -0.014919 -0.017004 0.402324 -0.018916 0.531156 -0.014022 6 H -0.055682 0.010253 0.423540 -0.018813 -0.014022 0.545794 7 C 0.312898 -0.033008 -0.051118 -0.009049 0.006796 -0.004217 8 H -0.022120 -0.009285 0.008017 0.000197 -0.000324 -0.000208 9 H -0.030354 0.009692 -0.014675 0.003187 -0.000039 0.000492 10 H -0.034748 -0.013820 0.000794 -0.000949 -0.000099 0.000161 11 C -0.051634 0.322170 -0.004758 -0.000397 0.000663 0.000725 12 H 0.010536 -0.049147 -0.000511 0.000016 0.000082 0.000748 13 H 0.009143 -0.029152 -0.000175 0.000028 -0.000015 -0.000099 14 H -0.017000 -0.025071 0.000646 -0.000027 -0.000039 0.000111 15 C -0.044865 0.328740 0.000489 -0.000079 0.003837 -0.008482 16 H -0.006721 -0.026956 -0.004737 -0.000125 0.000212 0.000876 17 H 0.011122 -0.035933 -0.000177 0.000024 0.000091 -0.000089 18 H -0.015178 -0.026471 0.001603 0.000164 -0.002723 -0.000657 19 O 0.146684 0.002877 -0.008460 -0.000858 -0.001002 0.003281 20 H -0.011951 -0.001006 0.002064 0.000537 -0.000444 -0.000155 21 H -0.032375 -0.026606 0.001538 -0.000390 0.000490 -0.000275 22 O -0.049493 0.191104 0.000663 -0.000175 0.000087 0.000108 23 H 0.003314 -0.020820 -0.000628 0.000026 0.000015 -0.000039 7 8 9 10 11 12 1 C 0.312898 -0.022120 -0.030354 -0.034748 -0.051634 0.010536 2 C -0.033008 -0.009285 0.009692 -0.013820 0.322170 -0.049147 3 C -0.051118 0.008017 -0.014675 0.000794 -0.004758 -0.000511 4 H -0.009049 0.000197 0.003187 -0.000949 -0.000397 0.000016 5 H 0.006796 -0.000324 -0.000039 -0.000099 0.000663 0.000082 6 H -0.004217 -0.000208 0.000492 0.000161 0.000725 0.000748 7 C 4.878428 0.404972 0.415719 0.403595 0.002224 -0.004707 8 H 0.404972 0.517993 -0.018818 -0.014824 -0.003381 0.000654 9 H 0.415719 -0.018818 0.539032 -0.016634 -0.000148 -0.000080 10 H 0.403595 -0.014824 -0.016634 0.556824 0.002508 -0.000112 11 C 0.002224 -0.003381 -0.000148 0.002508 4.879082 0.414622 12 H -0.004707 0.000654 -0.000080 -0.000112 0.414622 0.561392 13 H 0.000413 -0.000221 0.000021 0.000082 0.403060 -0.017336 14 H 0.001563 0.000757 0.000290 -0.004229 0.413706 -0.016127 15 C 0.004234 0.000157 -0.000366 -0.000127 -0.048616 -0.008028 16 H -0.000064 -0.000005 -0.000022 -0.000030 0.008726 -0.000237 17 H -0.000397 -0.000027 0.000017 -0.000003 -0.013239 0.000744 18 H 0.000365 -0.000101 -0.000006 -0.000064 -0.005439 0.000234 19 O -0.040346 -0.000122 -0.005022 0.004228 0.003270 0.000020 20 H 0.000941 -0.000571 0.003497 0.000149 -0.000397 -0.000013 21 H 0.008104 0.000362 -0.000835 0.000083 0.001389 -0.000367 22 O -0.018485 0.013200 -0.000068 0.000705 -0.022703 0.004448 23 H 0.001121 -0.000673 0.000042 -0.000075 -0.000120 -0.000118 13 14 15 16 17 18 1 C 0.009143 -0.017000 -0.044865 -0.006721 0.011122 -0.015178 2 C -0.029152 -0.025071 0.328740 -0.026956 -0.035933 -0.026471 3 C -0.000175 0.000646 0.000489 -0.004737 -0.000177 0.001603 4 H 0.000028 -0.000027 -0.000079 -0.000125 0.000024 0.000164 5 H -0.000015 -0.000039 0.003837 0.000212 0.000091 -0.002723 6 H -0.000099 0.000111 -0.008482 0.000876 -0.000089 -0.000657 7 C 0.000413 0.001563 0.004234 -0.000064 -0.000397 0.000365 8 H -0.000221 0.000757 0.000157 -0.000005 -0.000027 -0.000101 9 H 0.000021 0.000290 -0.000366 -0.000022 0.000017 -0.000006 10 H 0.000082 -0.004229 -0.000127 -0.000030 -0.000003 -0.000064 11 C 0.403060 0.413706 -0.048616 0.008726 -0.013239 -0.005439 12 H -0.017336 -0.016127 -0.008028 -0.000237 0.000744 0.000234 13 H 0.557339 -0.021650 -0.009940 0.000084 0.003403 0.000133 14 H -0.021650 0.549987 0.007477 -0.000352 -0.000056 -0.000269 15 C -0.009940 0.007477 4.882025 0.406993 0.414460 0.405432 16 H 0.000084 -0.000352 0.406993 0.535068 -0.019266 -0.016178 17 H 0.003403 -0.000056 0.414460 -0.019266 0.550453 -0.018150 18 H 0.000133 -0.000269 0.405432 -0.016178 -0.018150 0.571330 19 O -0.000148 -0.000029 -0.014704 0.007357 0.000058 0.000353 20 H 0.000022 -0.000007 0.000630 -0.000226 0.000028 -0.000038 21 H -0.000163 0.000042 0.007517 0.000203 -0.000528 0.000103 22 O -0.001393 0.001601 -0.036253 0.001601 -0.003637 0.005810 23 H 0.001853 -0.000593 -0.004401 -0.000370 0.004570 0.000377 19 20 21 22 23 1 C 0.146684 -0.011951 -0.032375 -0.049493 0.003314 2 C 0.002877 -0.001006 -0.026606 0.191104 -0.020820 3 C -0.008460 0.002064 0.001538 0.000663 -0.000628 4 H -0.000858 0.000537 -0.000390 -0.000175 0.000026 5 H -0.001002 -0.000444 0.000490 0.000087 0.000015 6 H 0.003281 -0.000155 -0.000275 0.000108 -0.000039 7 C -0.040346 0.000941 0.008104 -0.018485 0.001121 8 H -0.000122 -0.000571 0.000362 0.013200 -0.000673 9 H -0.005022 0.003497 -0.000835 -0.000068 0.000042 10 H 0.004228 0.000149 0.000083 0.000705 -0.000075 11 C 0.003270 -0.000397 0.001389 -0.022703 -0.000120 12 H 0.000020 -0.000013 -0.000367 0.004448 -0.000118 13 H -0.000148 0.000022 -0.000163 -0.001393 0.001853 14 H -0.000029 -0.000007 0.000042 0.001601 -0.000593 15 C -0.014704 0.000630 0.007517 -0.036253 -0.004401 16 H 0.007357 -0.000226 0.000203 0.001601 -0.000370 17 H 0.000058 0.000028 -0.000528 -0.003637 0.004570 18 H 0.000353 -0.000038 0.000103 0.005810 0.000377 19 O 7.393993 0.337033 0.308075 -0.057763 0.002048 20 H 0.337033 0.418515 -0.013609 0.001276 0.000099 21 H 0.308075 -0.013609 0.386639 0.099220 -0.005160 22 O -0.057763 0.001276 0.099220 7.921758 0.331932 23 H 0.002048 0.000099 -0.005160 0.331932 0.461827 Mulliken charges: 1 1 C 0.228756 2 C 0.278482 3 C -0.278506 4 H 0.113283 5 H 0.123796 6 H 0.116649 7 C -0.279983 8 H 0.124372 9 H 0.115079 10 H 0.116583 11 C -0.301312 12 H 0.103291 13 H 0.104711 14 H 0.109272 15 C -0.286126 16 H 0.114168 17 H 0.106535 18 H 0.099369 19 O -0.080822 20 H 0.263626 21 H 0.266544 22 O -0.383541 23 H 0.225775 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228756 2 C 0.278482 3 C 0.075222 7 C 0.076051 11 C 0.015961 15 C 0.033945 19 O 0.449348 22 O -0.157766 Electronic spatial extent (au): = 977.1763 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7620 Y= -0.2142 Z= -1.0675 Tot= 3.9164 Quadrupole moment (field-independent basis, Debye-Ang): XX= -34.9826 YY= -37.5332 ZZ= -46.4290 XY= -3.6386 XZ= 3.8450 YZ= 1.1373 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6657 YY= 2.1151 ZZ= -6.7808 XY= -3.6386 XZ= 3.8450 YZ= 1.1373 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.5900 YYY= -4.5723 ZZZ= 12.9747 XYY= 1.6091 XXY= 8.3723 XXZ= -7.4700 XZZ= 0.3123 YZZ= 4.2310 YYZ= -4.8908 XYZ= 0.9901 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -315.7780 YYYY= -410.4067 ZZZZ= -348.6104 XXXY= 32.3787 XXXZ= 31.4795 YYYX= 36.3598 YYYZ= 28.3980 ZZZX= 5.5093 ZZZY= 7.1678 XXYY= -131.7645 XXZZ= -116.0967 YYZZ= -125.8080 XXYZ= 1.6937 YYXZ= 1.5321 ZZXY= 17.0388 N-N= 4.592487474977D+02 E-N=-1.810881251030D+03 KE= 3.860678475064D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.294 -0.718 110.044 1.652 2.142 106.220 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15751 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005508 0.000019781 -0.000016934 2 6 -0.000020094 -0.000021442 0.000010050 3 6 -0.000053529 0.000109553 0.000370549 4 1 -0.000924556 -0.000868361 0.000238774 5 1 0.001017497 -0.000384219 -0.000040484 6 1 -0.000432400 0.000918841 -0.000606386 7 6 0.000143340 0.000069283 0.000052264 8 1 0.000279297 0.000105288 0.000041263 9 1 0.000134962 0.000060507 -0.000034316 10 1 0.000118405 0.000057968 0.000198167 11 6 -0.000018898 -0.000084898 -0.000039862 12 1 0.000026294 -0.000072589 -0.000070783 13 1 -0.000058432 -0.000109878 -0.000030325 14 1 -0.000026590 -0.000121364 -0.000060644 15 6 -0.000012511 0.000028554 0.000049265 16 1 -0.000018746 0.000066238 0.000083267 17 1 -0.000032207 0.000019866 0.000091294 18 1 0.000001453 0.000076514 0.000011552 19 8 -0.000005241 0.000081554 -0.000123861 20 1 0.000073944 0.000116233 -0.000199357 21 1 0.000032873 0.000048794 -0.000075726 22 8 -0.000058218 -0.000055816 0.000039910 23 1 -0.000161136 -0.000060406 0.000112323 ------------------------------------------------------------------- Cartesian Forces: Max 0.001017497 RMS 0.000264535 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt159 Step number 1 out of a maximum of 40 Point Number: 89 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09979 NET REACTION COORDINATE UP TO THIS POINT = 8.88667 # OF POINTS ALONG THE PATH = 159 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506681 0.566325 -0.013255 2 6 0 0.398985 -0.694538 -0.134325 3 6 0 -0.510131 1.219434 1.348511 4 1 0 -0.939777 2.217930 1.296801 5 1 0 -1.066450 0.627000 2.070643 6 1 0 0.515827 1.312726 1.703032 7 6 0 -0.355288 1.549343 -1.153436 8 1 0 -0.341272 1.054039 -2.121203 9 1 0 -1.166069 2.277067 -1.128529 10 1 0 0.574675 2.099371 -1.027070 11 6 0 1.843713 -0.309345 -0.419107 12 1 0 2.238257 0.332108 0.367842 13 1 0 2.453630 -1.210472 -0.452010 14 1 0 1.935068 0.204627 -1.372039 15 6 0 0.300405 -1.609868 1.081689 16 1 0 -0.730648 -1.868402 1.315634 17 1 0 0.849751 -2.528975 0.878406 18 1 0 0.751117 -1.146270 1.956141 19 8 0 -1.904000 -0.100296 -0.196410 20 1 0 -2.568564 0.504839 -0.563553 21 1 0 -1.675345 -0.832565 -0.853986 22 8 0 -0.175998 -1.367556 -1.290698 23 1 0 0.078793 -2.296521 -1.293081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557133 0.000000 3 C 1.510288 2.586230 0.000000 4 H 2.152119 3.510395 1.088239 0.000000 5 H 2.158623 2.959028 1.087172 1.773678 0.000000 6 H 2.132670 2.723719 1.089486 1.761590 1.763224 7 C 1.513030 2.577309 2.528351 2.606204 3.427996 8 H 2.169947 2.748306 3.477756 3.660000 4.275491 9 H 2.145989 3.502610 2.772106 2.436582 3.601020 10 H 2.132459 2.938331 2.755808 2.776328 3.802235 11 C 2.540839 1.522076 3.316960 4.132708 3.942670 12 H 2.781147 2.165432 3.050033 3.810405 3.729287 13 H 3.480367 2.142120 4.234407 5.131032 4.704365 14 H 2.817668 2.167945 3.796081 4.409175 4.586891 15 C 2.566341 1.525201 2.955184 4.029437 2.801768 16 H 2.782805 2.180919 3.095874 4.091723 2.628656 17 H 3.495117 2.143355 4.015077 5.090242 3.879875 18 H 2.897164 2.167512 2.748912 3.822524 2.541879 19 O 1.558984 2.379226 2.464009 2.921229 2.523883 20 H 2.134941 3.229410 2.898928 3.008080 3.034841 21 H 2.007361 2.199956 3.227912 3.804269 3.324837 22 O 2.341176 1.456282 3.710739 4.487116 4.008712 23 H 3.190081 2.002895 4.436979 5.303323 4.601434 6 7 8 9 10 6 H 0.000000 7 C 2.995704 0.000000 8 H 3.927634 1.087242 0.000000 9 H 3.431686 1.089756 1.778058 0.000000 10 H 2.841783 1.087810 1.768843 1.752730 0.000000 11 C 2.982930 2.971459 3.087087 4.031327 2.789621 12 H 2.389793 3.243829 3.656569 4.196598 2.799375 13 H 3.842632 3.999826 3.965563 5.071768 3.849185 14 H 3.563452 2.664917 2.542532 3.737828 2.357907 15 C 2.995669 3.925091 4.215053 4.705728 4.275575 16 H 3.438511 4.232988 4.528148 4.832022 4.789086 17 H 3.943372 4.713086 4.822258 5.584743 5.012792 18 H 2.483161 4.261448 4.760190 4.990995 4.411900 19 O 3.385274 2.456769 2.734855 2.658052 3.416483 20 H 3.911977 2.517448 2.772856 2.329589 3.554903 21 H 3.992725 2.739654 2.635311 3.162996 3.699837 22 O 4.077371 2.925626 2.565380 3.780187 3.557048 23 H 4.711089 3.872802 3.476851 4.742833 4.431763 11 12 13 14 15 11 C 0.000000 12 H 1.089227 0.000000 13 H 1.088629 1.760141 0.000000 14 H 1.086551 1.770696 1.765748 0.000000 15 C 2.515065 2.834805 2.673599 3.461979 0.000000 16 H 3.473805 3.815095 3.700955 4.315910 1.088411 17 H 2.756494 3.220934 2.465945 3.703376 1.089891 18 H 2.745180 2.630567 2.949893 3.781990 1.087534 19 O 3.760139 4.202814 4.504083 4.026601 2.961713 20 H 4.489093 4.899272 5.308218 4.585464 3.925531 21 H 3.584222 4.262113 4.165674 3.791995 2.873087 22 O 2.441048 3.386479 2.764601 2.633434 2.431850 23 H 2.797792 3.785715 2.743493 3.115723 2.481963 16 17 18 19 20 16 H 0.000000 17 H 1.767819 0.000000 18 H 1.768432 1.755880 0.000000 19 O 2.605615 3.825814 3.574519 0.000000 20 H 3.541405 4.792510 4.482779 0.970890 0.000000 21 H 2.583150 3.500729 3.725983 1.010399 1.634271 22 O 2.711356 2.665721 3.383855 2.406117 3.123936 23 H 2.764756 2.315981 3.511772 3.155559 3.922796 21 22 23 21 H 0.000000 22 O 1.650749 0.000000 23 H 2.326580 0.963276 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3478571 1.7446885 1.7319918 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.3014014448 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2649832006 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.90D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000402 -0.000093 -0.000007 Rot= 1.000000 -0.000014 0.000248 0.000191 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 1416. Iteration 1 A*A^-1 deviation from orthogonality is 2.07D-15 for 1110 884. Iteration 1 A^-1*A deviation from unit magnitude is 3.33D-15 for 114. Iteration 1 A^-1*A deviation from orthogonality is 2.16D-15 for 1423 757. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.139116371 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20415358D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.55D-02 5.52D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 8.99D-03 1.22D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 9.81D-05 1.12D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 4.04D-07 7.96D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 7.49D-10 2.09D-06. 42 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 7.44D-13 7.90D-08. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 8.05D-16 3.54D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27035 -19.18086 -10.30154 -10.27892 -10.19623 Alpha occ. eigenvalues -- -10.19495 -10.18615 -10.18434 -1.16581 -1.07318 Alpha occ. eigenvalues -- -0.86589 -0.79182 -0.74246 -0.71749 -0.70062 Alpha occ. eigenvalues -- -0.64081 -0.61298 -0.55235 -0.53089 -0.50882 Alpha occ. eigenvalues -- -0.48960 -0.47047 -0.45696 -0.43479 -0.42932 Alpha occ. eigenvalues -- -0.42351 -0.41636 -0.40691 -0.40073 -0.38936 Alpha occ. eigenvalues -- -0.38113 -0.36465 -0.33464 Alpha virt. eigenvalues -- -0.01640 0.01863 0.02613 0.04661 0.06032 Alpha virt. eigenvalues -- 0.06964 0.07258 0.08019 0.08833 0.09708 Alpha virt. eigenvalues -- 0.09958 0.11473 0.11864 0.12141 0.12415 Alpha virt. eigenvalues -- 0.13749 0.14600 0.15377 0.15679 0.17219 Alpha virt. eigenvalues -- 0.18226 0.19498 0.20241 0.21519 0.23477 Alpha virt. eigenvalues -- 0.24157 0.25239 0.25937 0.27999 0.28461 Alpha virt. eigenvalues -- 0.28802 0.31474 0.32377 0.34640 0.36273 Alpha virt. eigenvalues -- 0.36921 0.37492 0.38044 0.38371 0.39296 Alpha virt. eigenvalues -- 0.40052 0.40505 0.40958 0.41219 0.41463 Alpha virt. eigenvalues -- 0.42416 0.43266 0.43388 0.43964 0.45158 Alpha virt. eigenvalues -- 0.45664 0.46018 0.46526 0.48221 0.48842 Alpha virt. eigenvalues -- 0.49688 0.51771 0.52863 0.53879 0.55244 Alpha virt. eigenvalues -- 0.57129 0.58847 0.60515 0.62923 0.64434 Alpha virt. eigenvalues -- 0.66097 0.67010 0.67670 0.70466 0.71887 Alpha virt. eigenvalues -- 0.74464 0.76669 0.77740 0.79496 0.80558 Alpha virt. eigenvalues -- 0.82916 0.83543 0.84994 0.85770 0.87829 Alpha virt. eigenvalues -- 0.88269 0.89573 0.91146 0.91884 0.93956 Alpha virt. eigenvalues -- 0.95033 0.95393 0.97124 0.97741 0.98901 Alpha virt. eigenvalues -- 1.00433 1.01908 1.02762 1.03684 1.04685 Alpha virt. eigenvalues -- 1.05978 1.07568 1.07698 1.08768 1.10587 Alpha virt. eigenvalues -- 1.11376 1.13375 1.14977 1.16325 1.17697 Alpha virt. eigenvalues -- 1.18733 1.20252 1.21556 1.22712 1.24154 Alpha virt. eigenvalues -- 1.24984 1.26132 1.26970 1.27852 1.29471 Alpha virt. eigenvalues -- 1.30314 1.30943 1.32455 1.33929 1.34812 Alpha virt. eigenvalues -- 1.37463 1.38260 1.40661 1.41239 1.42646 Alpha virt. eigenvalues -- 1.44116 1.45172 1.45670 1.47172 1.48266 Alpha virt. eigenvalues -- 1.49100 1.51096 1.51791 1.52021 1.52521 Alpha virt. eigenvalues -- 1.53649 1.55395 1.56223 1.57931 1.58496 Alpha virt. eigenvalues -- 1.59514 1.60864 1.62617 1.63473 1.66425 Alpha virt. eigenvalues -- 1.67265 1.67902 1.72299 1.74781 1.80698 Alpha virt. eigenvalues -- 1.81152 1.82352 1.84364 1.87791 1.89905 Alpha virt. eigenvalues -- 1.90787 1.91983 1.96587 1.99452 2.00685 Alpha virt. eigenvalues -- 2.03008 2.03955 2.05759 2.07835 2.09562 Alpha virt. eigenvalues -- 2.11582 2.16586 2.19103 2.22203 2.24688 Alpha virt. eigenvalues -- 2.26939 2.29302 2.30738 2.41792 2.43225 Alpha virt. eigenvalues -- 2.43551 2.46531 2.48033 2.48428 2.49738 Alpha virt. eigenvalues -- 2.51565 2.53655 2.54686 2.56162 2.58355 Alpha virt. eigenvalues -- 2.60659 2.63800 2.65983 2.67534 2.69629 Alpha virt. eigenvalues -- 2.70372 2.72826 2.73772 2.75444 2.76974 Alpha virt. eigenvalues -- 2.77472 2.78212 2.78749 2.80161 2.81995 Alpha virt. eigenvalues -- 2.83684 2.84597 2.86272 2.87222 2.87955 Alpha virt. eigenvalues -- 2.88297 2.89729 2.90195 2.93173 2.95152 Alpha virt. eigenvalues -- 2.97116 2.98950 2.99770 3.01608 3.02861 Alpha virt. eigenvalues -- 3.03593 3.04032 3.05909 3.07770 3.08942 Alpha virt. eigenvalues -- 3.09310 3.09932 3.11606 3.13146 3.13564 Alpha virt. eigenvalues -- 3.17303 3.17705 3.19285 3.22104 3.22991 Alpha virt. eigenvalues -- 3.23791 3.25107 3.26155 3.27725 3.30179 Alpha virt. eigenvalues -- 3.30687 3.31267 3.33096 3.35488 3.36327 Alpha virt. eigenvalues -- 3.36524 3.38137 3.39294 3.40102 3.41001 Alpha virt. eigenvalues -- 3.42418 3.43195 3.43633 3.44816 3.45870 Alpha virt. eigenvalues -- 3.46976 3.48386 3.49123 3.51842 3.51980 Alpha virt. eigenvalues -- 3.54504 3.54880 3.55903 3.57245 3.58482 Alpha virt. eigenvalues -- 3.59145 3.61992 3.63002 3.64093 3.66230 Alpha virt. eigenvalues -- 3.67765 3.69539 3.70217 3.70666 3.72896 Alpha virt. eigenvalues -- 3.73554 3.77105 3.77781 3.79477 3.80686 Alpha virt. eigenvalues -- 3.81832 3.82984 3.86254 3.88940 3.89661 Alpha virt. eigenvalues -- 3.90687 3.92163 3.94130 3.95036 3.96164 Alpha virt. eigenvalues -- 3.98058 3.98578 4.00034 4.01362 4.01713 Alpha virt. eigenvalues -- 4.02774 4.03552 4.04384 4.05503 4.07143 Alpha virt. eigenvalues -- 4.08638 4.09954 4.10587 4.12601 4.13378 Alpha virt. eigenvalues -- 4.13772 4.15567 4.16522 4.16759 4.18634 Alpha virt. eigenvalues -- 4.19193 4.20644 4.21444 4.22506 4.23446 Alpha virt. eigenvalues -- 4.24126 4.26844 4.28330 4.29988 4.31128 Alpha virt. eigenvalues -- 4.32670 4.33187 4.34398 4.35067 4.36338 Alpha virt. eigenvalues -- 4.37934 4.40227 4.43143 4.45419 4.45870 Alpha virt. eigenvalues -- 4.48563 4.51080 4.53208 4.54400 4.56021 Alpha virt. eigenvalues -- 4.57365 4.58476 4.59772 4.63081 4.63457 Alpha virt. eigenvalues -- 4.64834 4.66251 4.69267 4.70288 4.70797 Alpha virt. eigenvalues -- 4.72583 4.73635 4.75169 4.76223 4.77285 Alpha virt. eigenvalues -- 4.79569 4.81236 4.82428 4.83478 4.86669 Alpha virt. eigenvalues -- 4.94518 4.96813 4.97579 5.01085 5.04934 Alpha virt. eigenvalues -- 5.07472 5.08947 5.09413 5.10938 5.15219 Alpha virt. eigenvalues -- 5.16662 5.17662 5.21349 5.21605 5.23685 Alpha virt. eigenvalues -- 5.23753 5.25488 5.27052 5.30001 5.32861 Alpha virt. eigenvalues -- 5.33684 5.34095 5.35534 5.37068 5.38838 Alpha virt. eigenvalues -- 5.39518 5.40373 5.41382 5.43823 5.44752 Alpha virt. eigenvalues -- 5.46302 5.48695 5.50840 5.53894 5.57869 Alpha virt. eigenvalues -- 5.59747 5.63055 5.64973 5.65398 5.67567 Alpha virt. eigenvalues -- 5.69205 5.71936 5.72263 5.73576 5.74701 Alpha virt. eigenvalues -- 5.79823 5.90566 6.03618 6.04304 6.36273 Alpha virt. eigenvalues -- 6.49674 6.56102 6.62290 6.67087 6.69009 Alpha virt. eigenvalues -- 6.70849 6.82809 6.89880 6.91366 6.94132 Alpha virt. eigenvalues -- 7.10279 7.23089 7.27119 7.36284 7.42480 Alpha virt. eigenvalues -- 7.50319 7.78351 22.60545 22.70350 23.59182 Alpha virt. eigenvalues -- 23.66981 23.72038 23.82475 44.16269 44.33431 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.162328 0.243297 0.286768 -0.027305 -0.014762 -0.055256 2 C 0.243297 4.961605 -0.040541 0.007798 -0.017698 0.009828 3 C 0.286768 -0.040541 4.866545 0.408092 0.403094 0.423303 4 H -0.027305 0.007798 0.408092 0.543603 -0.019070 -0.018616 5 H -0.014762 -0.017698 0.403094 -0.019070 0.531842 -0.014106 6 H -0.055256 0.009828 0.423303 -0.018616 -0.014106 0.545503 7 C 0.312849 -0.033121 -0.051766 -0.009016 0.006837 -0.004511 8 H -0.022231 -0.009109 0.008038 0.000182 -0.000321 -0.000204 9 H -0.030774 0.009694 -0.014639 0.003232 -0.000047 0.000507 10 H -0.034265 -0.013928 0.000682 -0.000867 -0.000103 0.000181 11 C -0.051694 0.322166 -0.004600 -0.000395 0.000661 0.000861 12 H 0.010503 -0.049042 -0.000407 0.000012 0.000082 0.000717 13 H 0.009169 -0.029233 -0.000187 0.000028 -0.000016 -0.000097 14 H -0.017070 -0.024978 0.000641 -0.000026 -0.000039 0.000106 15 C -0.045616 0.328598 0.001058 -0.000068 0.003942 -0.008218 16 H -0.006660 -0.026864 -0.004884 -0.000130 0.000218 0.000866 17 H 0.011146 -0.035988 -0.000184 0.000025 0.000102 -0.000092 18 H -0.015269 -0.026601 0.001698 0.000164 -0.002932 -0.000623 19 O 0.146834 0.002890 -0.008032 -0.001022 -0.001005 0.003301 20 H -0.011798 -0.000988 0.001929 0.000569 -0.000441 -0.000154 21 H -0.032470 -0.026534 0.001493 -0.000384 0.000483 -0.000279 22 O -0.049223 0.190888 0.000626 -0.000177 0.000093 0.000103 23 H 0.003309 -0.020825 -0.000626 0.000027 0.000013 -0.000038 7 8 9 10 11 12 1 C 0.312849 -0.022231 -0.030774 -0.034265 -0.051694 0.010503 2 C -0.033121 -0.009109 0.009694 -0.013928 0.322166 -0.049042 3 C -0.051766 0.008038 -0.014639 0.000682 -0.004600 -0.000407 4 H -0.009016 0.000182 0.003232 -0.000867 -0.000395 0.000012 5 H 0.006837 -0.000321 -0.000047 -0.000103 0.000661 0.000082 6 H -0.004511 -0.000204 0.000507 0.000181 0.000861 0.000717 7 C 4.878515 0.404989 0.416197 0.403197 0.002240 -0.004763 8 H 0.404989 0.517922 -0.018825 -0.014847 -0.003469 0.000667 9 H 0.416197 -0.018825 0.538932 -0.016585 -0.000152 -0.000082 10 H 0.403197 -0.014847 -0.016585 0.557134 0.002580 -0.000119 11 C 0.002240 -0.003469 -0.000152 0.002580 4.878891 0.414585 12 H -0.004763 0.000667 -0.000082 -0.000119 0.414585 0.561349 13 H 0.000411 -0.000219 0.000021 0.000082 0.403097 -0.017327 14 H 0.001597 0.000748 0.000290 -0.004232 0.413690 -0.016128 15 C 0.004230 0.000143 -0.000365 -0.000121 -0.048675 -0.008078 16 H -0.000070 -0.000004 -0.000021 -0.000030 0.008725 -0.000237 17 H -0.000389 -0.000027 0.000016 -0.000003 -0.013255 0.000742 18 H 0.000346 -0.000100 -0.000006 -0.000065 -0.005414 0.000252 19 O -0.040375 -0.000107 -0.004985 0.004224 0.003279 0.000021 20 H 0.000867 -0.000572 0.003509 0.000150 -0.000399 -0.000013 21 H 0.008215 0.000363 -0.000836 0.000077 0.001387 -0.000367 22 O -0.018371 0.013135 -0.000074 0.000703 -0.022587 0.004450 23 H 0.001110 -0.000669 0.000043 -0.000074 -0.000133 -0.000118 13 14 15 16 17 18 1 C 0.009169 -0.017070 -0.045616 -0.006660 0.011146 -0.015269 2 C -0.029233 -0.024978 0.328598 -0.026864 -0.035988 -0.026601 3 C -0.000187 0.000641 0.001058 -0.004884 -0.000184 0.001698 4 H 0.000028 -0.000026 -0.000068 -0.000130 0.000025 0.000164 5 H -0.000016 -0.000039 0.003942 0.000218 0.000102 -0.002932 6 H -0.000097 0.000106 -0.008218 0.000866 -0.000092 -0.000623 7 C 0.000411 0.001597 0.004230 -0.000070 -0.000389 0.000346 8 H -0.000219 0.000748 0.000143 -0.000004 -0.000027 -0.000100 9 H 0.000021 0.000290 -0.000365 -0.000021 0.000016 -0.000006 10 H 0.000082 -0.004232 -0.000121 -0.000030 -0.000003 -0.000065 11 C 0.403097 0.413690 -0.048675 0.008725 -0.013255 -0.005414 12 H -0.017327 -0.016128 -0.008078 -0.000237 0.000742 0.000252 13 H 0.557391 -0.021650 -0.009908 0.000083 0.003409 0.000132 14 H -0.021650 0.549992 0.007477 -0.000352 -0.000057 -0.000267 15 C -0.009908 0.007477 4.882288 0.406912 0.414459 0.405632 16 H 0.000083 -0.000352 0.406912 0.535366 -0.019292 -0.016239 17 H 0.003409 -0.000057 0.414459 -0.019292 0.550493 -0.018071 18 H 0.000132 -0.000267 0.405632 -0.016239 -0.018071 0.571083 19 O -0.000149 -0.000029 -0.014767 0.007396 0.000049 0.000358 20 H 0.000022 -0.000007 0.000637 -0.000227 0.000028 -0.000037 21 H -0.000164 0.000043 0.007540 0.000213 -0.000528 0.000099 22 O -0.001391 0.001572 -0.036189 0.001590 -0.003622 0.005803 23 H 0.001850 -0.000589 -0.004387 -0.000364 0.004570 0.000376 19 20 21 22 23 1 C 0.146834 -0.011798 -0.032470 -0.049223 0.003309 2 C 0.002890 -0.000988 -0.026534 0.190888 -0.020825 3 C -0.008032 0.001929 0.001493 0.000626 -0.000626 4 H -0.001022 0.000569 -0.000384 -0.000177 0.000027 5 H -0.001005 -0.000441 0.000483 0.000093 0.000013 6 H 0.003301 -0.000154 -0.000279 0.000103 -0.000038 7 C -0.040375 0.000867 0.008215 -0.018371 0.001110 8 H -0.000107 -0.000572 0.000363 0.013135 -0.000669 9 H -0.004985 0.003509 -0.000836 -0.000074 0.000043 10 H 0.004224 0.000150 0.000077 0.000703 -0.000074 11 C 0.003279 -0.000399 0.001387 -0.022587 -0.000133 12 H 0.000021 -0.000013 -0.000367 0.004450 -0.000118 13 H -0.000149 0.000022 -0.000164 -0.001391 0.001850 14 H -0.000029 -0.000007 0.000043 0.001572 -0.000589 15 C -0.014767 0.000637 0.007540 -0.036189 -0.004387 16 H 0.007396 -0.000227 0.000213 0.001590 -0.000364 17 H 0.000049 0.000028 -0.000528 -0.003622 0.004570 18 H 0.000358 -0.000037 0.000099 0.005803 0.000376 19 O 7.394219 0.337130 0.307918 -0.058061 0.002062 20 H 0.337130 0.418396 -0.013635 0.001297 0.000099 21 H 0.307918 -0.013635 0.386383 0.099590 -0.005180 22 O -0.058061 0.001297 0.099590 7.920904 0.332026 23 H 0.002062 0.000099 -0.005180 0.332026 0.461640 Mulliken charges: 1 1 C 0.228190 2 C 0.278684 3 C -0.278102 4 H 0.113344 5 H 0.123173 6 H 0.116918 7 C -0.279221 8 H 0.124518 9 H 0.114949 10 H 0.116227 11 C -0.301389 12 H 0.103302 13 H 0.104648 14 H 0.109268 15 C -0.286526 16 H 0.114007 17 H 0.106469 18 H 0.099682 19 O -0.081150 20 H 0.263637 21 H 0.266575 22 O -0.383084 23 H 0.225879 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228190 2 C 0.278684 3 C 0.075333 7 C 0.076473 11 C 0.015829 15 C 0.033633 19 O 0.449062 22 O -0.157205 APT charges: 1 1 C 0.225174 2 C 0.195612 3 C -1.051589 4 H 0.477227 5 H 0.365192 6 H 0.275280 7 C -1.090813 8 H 0.344806 9 H 0.468775 10 H 0.320706 11 C -1.048208 12 H 0.278547 13 H 0.462540 14 H 0.327270 15 C -1.078833 16 H 0.327313 17 H 0.457922 18 H 0.303753 19 O -0.599490 20 H 0.737959 21 H 0.396535 22 O -0.761006 23 H 0.665327 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.225174 2 C 0.195612 3 C 0.066110 7 C 0.043475 11 C 0.020149 15 C 0.010156 19 O 0.535004 22 O -0.095679 Electronic spatial extent (au): = 977.1647 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7560 Y= -0.2119 Z= -1.0740 Tot= 3.9122 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0214 YY= -37.5086 ZZ= -46.4244 XY= -3.6356 XZ= 3.8733 YZ= 1.1211 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.6301 YY= 2.1429 ZZ= -6.7730 XY= -3.6356 XZ= 3.8733 YZ= 1.1211 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.4346 YYY= -4.6362 ZZZ= 12.9583 XYY= 1.5623 XXY= 8.4590 XXZ= -7.5389 XZZ= 0.2853 YZZ= 4.2404 YYZ= -4.8589 XYZ= 1.0037 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.1074 YYYY= -410.5283 ZZZZ= -348.5720 XXXY= 32.3054 XXXZ= 31.7706 YYYX= 36.4172 YYYZ= 28.4616 ZZZX= 5.6267 ZZZY= 7.1044 XXYY= -131.5836 XXZZ= -116.0758 YYZZ= -125.8342 XXYZ= 1.6971 YYXZ= 1.6255 ZZXY= 17.0852 N-N= 4.592649832006D+02 E-N=-1.810912570593D+03 KE= 3.860682887747D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.296 -0.728 110.061 1.665 2.144 106.199 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15752 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003141 0.000015387 -0.000018148 2 6 -0.000016430 -0.000021486 0.000008591 3 6 -0.000039016 0.000122995 0.000363924 4 1 -0.000832415 -0.000857732 0.000222980 5 1 0.000965622 -0.000301894 -0.000062207 6 1 -0.000484693 0.000862910 -0.000558527 7 6 0.000133477 0.000060785 0.000048599 8 1 0.000252394 0.000099273 0.000038009 9 1 0.000122130 0.000059628 -0.000021328 10 1 0.000116616 0.000054029 0.000172654 11 6 -0.000015418 -0.000079978 -0.000034652 12 1 0.000025702 -0.000068913 -0.000063697 13 1 -0.000052231 -0.000102088 -0.000025937 14 1 -0.000021256 -0.000111377 -0.000052530 15 6 -0.000009933 0.000022009 0.000044548 16 1 -0.000013447 0.000062487 0.000079096 17 1 -0.000035988 0.000011565 0.000078287 18 1 0.000010180 0.000059387 0.000008593 19 8 -0.000002715 0.000072603 -0.000115105 20 1 0.000069876 0.000105656 -0.000182097 21 1 0.000032846 0.000044423 -0.000073707 22 8 -0.000049809 -0.000055132 0.000035890 23 1 -0.000152352 -0.000054536 0.000106766 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965622 RMS 0.000249736 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt160 Step number 1 out of a maximum of 40 Point Number: 90 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 8.98645 # OF POINTS ALONG THE PATH = 160 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506591 0.566550 -0.013439 2 6 0 0.398501 -0.695070 -0.133966 3 6 0 -0.512766 1.217995 1.348527 4 1 0 -0.968322 2.204867 1.301726 5 1 0 -1.045512 0.611592 2.076191 6 1 0 0.514298 1.337811 1.690810 7 6 0 -0.351579 1.551072 -1.151947 8 1 0 -0.334358 1.056832 -2.120210 9 1 0 -1.162471 2.278742 -1.129057 10 1 0 0.578022 2.100932 -1.022159 11 6 0 1.843345 -0.311544 -0.420071 12 1 0 2.239017 0.330143 0.366122 13 1 0 2.452247 -1.213374 -0.452715 14 1 0 1.934529 0.201475 -1.373528 15 6 0 0.300050 -1.609149 1.082907 16 1 0 -0.731049 -1.866663 1.317876 17 1 0 0.848708 -2.528827 0.880452 18 1 0 0.751622 -1.144603 1.956438 19 8 0 -1.903949 -0.098140 -0.199444 20 1 0 -2.566582 0.507837 -0.568684 21 1 0 -1.674281 -0.831326 -0.856097 22 8 0 -0.177434 -1.368709 -1.289705 23 1 0 0.074555 -2.298442 -1.290028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557371 0.000000 3 C 1.509759 2.586119 0.000000 4 H 2.151032 3.512699 1.087952 0.000000 5 H 2.158476 2.945731 1.086755 1.773211 0.000000 6 H 2.131085 2.734195 1.089208 1.761061 1.763212 7 C 1.513114 2.577608 2.527705 2.613108 3.432935 8 H 2.169914 2.747983 3.477059 3.664634 4.279458 9 H 2.146249 3.502913 2.772314 2.439644 3.614787 10 H 2.132658 2.939173 2.754914 2.793282 3.801811 11 C 2.541377 1.522013 3.319441 4.147576 3.927977 12 H 2.781784 2.165330 3.053803 3.831054 3.713715 13 H 3.480777 2.141988 4.236429 5.144194 4.686169 14 H 2.818189 2.167877 3.798967 4.426862 4.577051 15 C 2.566381 1.525127 2.953636 4.025341 2.780079 16 H 2.782679 2.180907 3.092523 4.078470 2.610685 17 H 3.495316 2.143454 4.013898 5.087920 3.857472 18 H 2.896819 2.167156 2.747745 3.821755 2.515602 19 O 1.558531 2.379472 2.462481 2.903920 2.533603 20 H 2.134316 3.229192 2.897962 2.988776 3.052832 21 H 2.006895 2.199196 3.226329 3.791180 3.328014 22 O 2.341458 1.456441 3.709953 4.484581 4.000550 23 H 3.189920 2.003053 4.435341 5.299489 4.588494 6 7 8 9 10 6 H 0.000000 7 C 2.979344 0.000000 8 H 3.914465 1.087246 0.000000 9 H 3.412998 1.089758 1.777981 0.000000 10 H 2.818974 1.087818 1.768699 1.752815 0.000000 11 C 2.990411 2.970299 3.083069 4.030778 2.789909 12 H 2.396842 3.241356 3.651326 4.195560 2.796770 13 H 3.854723 3.999065 3.962264 5.071340 3.849883 14 H 3.563493 2.663982 2.537128 3.737139 2.360404 15 C 3.016624 3.925073 4.215435 4.706108 4.274725 16 H 3.458124 4.233785 4.530411 4.833010 4.788657 17 H 3.964770 4.713482 4.822921 5.585310 5.012770 18 H 2.507840 4.259786 4.758648 4.990323 4.408591 19 O 3.388647 2.457034 2.736223 2.657731 3.416570 20 H 3.909730 2.516898 2.773347 2.328444 3.554170 21 H 3.997720 2.740965 2.637900 3.163696 3.701159 22 O 4.084998 2.928212 2.568582 3.781534 3.560997 23 H 4.722404 3.875490 3.480557 4.744129 4.436183 11 12 13 14 15 11 C 0.000000 12 H 1.089229 0.000000 13 H 1.088633 1.760229 0.000000 14 H 1.086546 1.770777 1.765708 0.000000 15 C 2.514853 2.834472 2.673336 3.461785 0.000000 16 H 3.473667 3.814851 3.700696 4.315803 1.088434 17 H 2.756267 3.220436 2.465581 3.703240 1.089872 18 H 2.744748 2.629891 2.949724 3.781517 1.087555 19 O 3.759845 4.203268 4.503813 4.025190 2.963981 20 H 4.487865 4.898900 5.307038 4.582753 3.927717 21 H 3.582455 4.261072 4.163761 3.789185 2.874497 22 O 2.440781 3.386311 2.764037 2.633039 2.432096 23 H 2.798787 3.786448 2.744428 3.117060 2.481289 16 17 18 19 20 16 H 0.000000 17 H 1.767890 0.000000 18 H 1.768459 1.755918 0.000000 19 O 2.608760 3.827733 3.577006 0.000000 20 H 3.544931 4.794322 4.485229 0.970890 0.000000 21 H 2.586072 3.501798 3.727399 1.010694 1.634675 22 O 2.711812 2.666163 3.383905 2.404967 3.122390 23 H 2.763439 2.315896 3.511311 3.153598 3.920605 21 22 23 21 H 0.000000 22 O 1.648437 0.000000 23 H 2.323608 0.963277 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3485569 1.7443249 1.7319064 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.3155670441 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2791464411 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.91D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000312 -0.000107 0.000002 Rot= 1.000000 -0.000016 0.000257 0.000180 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6194907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1424. Iteration 1 A*A^-1 deviation from orthogonality is 1.50D-15 for 1129 880. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1424. Iteration 1 A^-1*A deviation from orthogonality is 1.37D-15 for 1420 843. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.139295566 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19829512D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27027 -19.18098 -10.30146 -10.27895 -10.19622 Alpha occ. eigenvalues -- -10.19481 -10.18618 -10.18432 -1.16578 -1.07325 Alpha occ. eigenvalues -- -0.86591 -0.79185 -0.74254 -0.71742 -0.70068 Alpha occ. eigenvalues -- -0.64075 -0.61300 -0.55237 -0.53092 -0.50880 Alpha occ. eigenvalues -- -0.48951 -0.47048 -0.45711 -0.43494 -0.42944 Alpha occ. eigenvalues -- -0.42342 -0.41632 -0.40676 -0.40082 -0.38945 Alpha occ. eigenvalues -- -0.38112 -0.36467 -0.33475 Alpha virt. eigenvalues -- -0.01630 0.01878 0.02610 0.04661 0.06034 Alpha virt. eigenvalues -- 0.06974 0.07244 0.08064 0.08861 0.09706 Alpha virt. eigenvalues -- 0.09956 0.11490 0.11877 0.12173 0.12406 Alpha virt. eigenvalues -- 0.13769 0.14613 0.15366 0.15695 0.17170 Alpha virt. eigenvalues -- 0.18196 0.19435 0.20161 0.21549 0.23527 Alpha virt. eigenvalues -- 0.24154 0.25229 0.25929 0.28041 0.28410 Alpha virt. eigenvalues -- 0.28812 0.31510 0.32371 0.34676 0.36231 Alpha virt. eigenvalues -- 0.36982 0.37432 0.38021 0.38363 0.39366 Alpha virt. eigenvalues -- 0.40081 0.40552 0.40935 0.41197 0.41526 Alpha virt. eigenvalues -- 0.42406 0.43255 0.43398 0.43997 0.45164 Alpha virt. eigenvalues -- 0.45662 0.46002 0.46535 0.48198 0.48816 Alpha virt. eigenvalues -- 0.49646 0.51862 0.52850 0.53911 0.55295 Alpha virt. eigenvalues -- 0.57094 0.58853 0.60578 0.62937 0.64413 Alpha virt. eigenvalues -- 0.66133 0.67015 0.67657 0.70488 0.71789 Alpha virt. eigenvalues -- 0.74490 0.76650 0.77623 0.79485 0.80607 Alpha virt. eigenvalues -- 0.82952 0.83451 0.85048 0.85666 0.87927 Alpha virt. eigenvalues -- 0.88255 0.89470 0.91209 0.91940 0.94004 Alpha virt. eigenvalues -- 0.95036 0.95394 0.97231 0.97839 0.99085 Alpha virt. eigenvalues -- 1.00530 1.01923 1.02730 1.03823 1.04733 Alpha virt. eigenvalues -- 1.05857 1.07629 1.07710 1.08872 1.10591 Alpha virt. eigenvalues -- 1.11368 1.13392 1.14814 1.16253 1.17650 Alpha virt. eigenvalues -- 1.18701 1.20247 1.21614 1.22775 1.24080 Alpha virt. eigenvalues -- 1.25042 1.26159 1.27013 1.27917 1.29486 Alpha virt. eigenvalues -- 1.30390 1.30946 1.32507 1.33938 1.34830 Alpha virt. eigenvalues -- 1.37373 1.38240 1.40718 1.41245 1.42674 Alpha virt. eigenvalues -- 1.44127 1.45366 1.45848 1.47108 1.48244 Alpha virt. eigenvalues -- 1.49267 1.51108 1.51720 1.52032 1.52478 Alpha virt. eigenvalues -- 1.53585 1.55225 1.56240 1.58050 1.58497 Alpha virt. eigenvalues -- 1.59415 1.60810 1.62854 1.63480 1.66375 Alpha virt. eigenvalues -- 1.67122 1.67862 1.72472 1.74764 1.80727 Alpha virt. eigenvalues -- 1.81306 1.82338 1.84409 1.87773 1.89953 Alpha virt. eigenvalues -- 1.90860 1.92055 1.96671 1.99569 2.00758 Alpha virt. eigenvalues -- 2.02893 2.03959 2.05776 2.07740 2.09457 Alpha virt. eigenvalues -- 2.11634 2.16448 2.19164 2.22274 2.24676 Alpha virt. eigenvalues -- 2.26992 2.29248 2.30874 2.41854 2.43103 Alpha virt. eigenvalues -- 2.43566 2.46453 2.48144 2.48372 2.49743 Alpha virt. eigenvalues -- 2.51586 2.53548 2.54583 2.55949 2.58141 Alpha virt. eigenvalues -- 2.60589 2.63656 2.66060 2.67441 2.69508 Alpha virt. eigenvalues -- 2.70649 2.72898 2.73694 2.75569 2.77269 Alpha virt. eigenvalues -- 2.77411 2.78203 2.78739 2.80170 2.82033 Alpha virt. eigenvalues -- 2.83704 2.84538 2.86315 2.87185 2.88091 Alpha virt. eigenvalues -- 2.88301 2.89741 2.90264 2.93339 2.95015 Alpha virt. eigenvalues -- 2.97148 2.98989 2.99629 3.01584 3.02956 Alpha virt. eigenvalues -- 3.03564 3.04257 3.05996 3.07695 3.09016 Alpha virt. eigenvalues -- 3.09426 3.09978 3.11542 3.13095 3.13757 Alpha virt. eigenvalues -- 3.17272 3.17766 3.19310 3.22143 3.23027 Alpha virt. eigenvalues -- 3.23706 3.25164 3.26151 3.27668 3.30299 Alpha virt. eigenvalues -- 3.30580 3.31289 3.33121 3.35480 3.36346 Alpha virt. eigenvalues -- 3.36436 3.38059 3.39306 3.39984 3.41005 Alpha virt. eigenvalues -- 3.42406 3.43211 3.43669 3.44816 3.46032 Alpha virt. eigenvalues -- 3.46786 3.48400 3.49124 3.51828 3.52233 Alpha virt. eigenvalues -- 3.54376 3.54738 3.55870 3.57315 3.58469 Alpha virt. eigenvalues -- 3.59212 3.62006 3.63284 3.64208 3.66194 Alpha virt. eigenvalues -- 3.67949 3.69651 3.70185 3.70634 3.72783 Alpha virt. eigenvalues -- 3.73498 3.77132 3.77903 3.79428 3.80643 Alpha virt. eigenvalues -- 3.81796 3.83086 3.86247 3.89054 3.89626 Alpha virt. eigenvalues -- 3.90604 3.92200 3.94190 3.95092 3.96222 Alpha virt. eigenvalues -- 3.98022 3.98578 4.00188 4.01582 4.01770 Alpha virt. eigenvalues -- 4.02809 4.03439 4.04301 4.05626 4.07192 Alpha virt. eigenvalues -- 4.08555 4.09900 4.10533 4.12592 4.13170 Alpha virt. eigenvalues -- 4.13790 4.15567 4.16455 4.16778 4.18676 Alpha virt. eigenvalues -- 4.19214 4.20905 4.21549 4.22479 4.23420 Alpha virt. eigenvalues -- 4.24293 4.26745 4.28387 4.30070 4.31307 Alpha virt. eigenvalues -- 4.32627 4.33018 4.34572 4.35107 4.36253 Alpha virt. eigenvalues -- 4.38017 4.40348 4.43190 4.45368 4.46076 Alpha virt. eigenvalues -- 4.48572 4.50815 4.53306 4.54441 4.56085 Alpha virt. eigenvalues -- 4.57490 4.58533 4.59785 4.63107 4.63404 Alpha virt. eigenvalues -- 4.64900 4.66204 4.69323 4.70480 4.70794 Alpha virt. eigenvalues -- 4.72553 4.73553 4.75147 4.76125 4.77167 Alpha virt. eigenvalues -- 4.79765 4.81068 4.82467 4.83495 4.86721 Alpha virt. eigenvalues -- 4.94330 4.96758 4.97644 5.01087 5.04965 Alpha virt. eigenvalues -- 5.07576 5.08908 5.09563 5.11024 5.15410 Alpha virt. eigenvalues -- 5.16775 5.17670 5.21429 5.21508 5.23665 Alpha virt. eigenvalues -- 5.23833 5.25444 5.27017 5.30081 5.32730 Alpha virt. eigenvalues -- 5.33741 5.34245 5.35591 5.37113 5.38920 Alpha virt. eigenvalues -- 5.39446 5.40420 5.41553 5.43908 5.44891 Alpha virt. eigenvalues -- 5.46156 5.48863 5.50847 5.53884 5.57968 Alpha virt. eigenvalues -- 5.59838 5.63130 5.64999 5.65420 5.67418 Alpha virt. eigenvalues -- 5.69302 5.71885 5.72336 5.73779 5.74680 Alpha virt. eigenvalues -- 5.79755 5.90504 6.03614 6.04317 6.36279 Alpha virt. eigenvalues -- 6.49685 6.56109 6.62290 6.67050 6.69018 Alpha virt. eigenvalues -- 6.70889 6.82868 6.89904 6.91428 6.94237 Alpha virt. eigenvalues -- 7.10356 7.23108 7.27116 7.36259 7.42479 Alpha virt. eigenvalues -- 7.50337 7.78333 22.60616 22.70225 23.59344 Alpha virt. eigenvalues -- 23.67449 23.72014 23.82738 44.16456 44.33453 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161136 0.242777 0.288511 -0.026848 -0.014649 -0.054750 2 C 0.242777 4.963745 -0.041242 0.007915 -0.018340 0.009360 3 C 0.288511 -0.041242 4.864829 0.407639 0.403941 0.423071 4 H -0.026848 0.007915 0.407639 0.543262 -0.019208 -0.018398 5 H -0.014649 -0.018340 0.403941 -0.019208 0.532396 -0.014199 6 H -0.054750 0.009360 0.423071 -0.018398 -0.014199 0.545123 7 C 0.312845 -0.033215 -0.052433 -0.008994 0.006874 -0.004803 8 H -0.022338 -0.008953 0.008065 0.000167 -0.000318 -0.000200 9 H -0.031200 0.009697 -0.014607 0.003273 -0.000055 0.000521 10 H -0.033781 -0.014020 0.000552 -0.000784 -0.000107 0.000203 11 C -0.051785 0.322171 -0.004412 -0.000392 0.000655 0.000989 12 H 0.010468 -0.048945 -0.000290 0.000008 0.000082 0.000676 13 H 0.009197 -0.029317 -0.000200 0.000028 -0.000018 -0.000095 14 H -0.017136 -0.024885 0.000635 -0.000026 -0.000038 0.000101 15 C -0.046378 0.328524 0.001611 -0.000056 0.004019 -0.007919 16 H -0.006625 -0.026731 -0.005006 -0.000134 0.000223 0.000852 17 H 0.011172 -0.036061 -0.000189 0.000025 0.000113 -0.000095 18 H -0.015317 -0.026764 0.001755 0.000163 -0.003137 -0.000584 19 O 0.146974 0.002870 -0.007595 -0.001187 -0.001001 0.003318 20 H -0.011659 -0.000964 0.001792 0.000601 -0.000437 -0.000152 21 H -0.032560 -0.026466 0.001447 -0.000378 0.000475 -0.000284 22 O -0.048993 0.190745 0.000581 -0.000179 0.000100 0.000099 23 H 0.003307 -0.020842 -0.000625 0.000027 0.000011 -0.000036 7 8 9 10 11 12 1 C 0.312845 -0.022338 -0.031200 -0.033781 -0.051785 0.010468 2 C -0.033215 -0.008953 0.009697 -0.014020 0.322171 -0.048945 3 C -0.052433 0.008065 -0.014607 0.000552 -0.004412 -0.000290 4 H -0.008994 0.000167 0.003273 -0.000784 -0.000392 0.000008 5 H 0.006874 -0.000318 -0.000055 -0.000107 0.000655 0.000082 6 H -0.004803 -0.000200 0.000521 0.000203 0.000989 0.000676 7 C 4.878620 0.405008 0.416682 0.402796 0.002254 -0.004817 8 H 0.405008 0.517836 -0.018827 -0.014873 -0.003548 0.000679 9 H 0.416682 -0.018827 0.538827 -0.016541 -0.000156 -0.000082 10 H 0.402796 -0.014873 -0.016541 0.557472 0.002646 -0.000126 11 C 0.002254 -0.003548 -0.000156 0.002646 4.878720 0.414551 12 H -0.004817 0.000679 -0.000082 -0.000126 0.414551 0.561293 13 H 0.000409 -0.000218 0.000021 0.000081 0.403132 -0.017314 14 H 0.001632 0.000739 0.000290 -0.004235 0.413671 -0.016130 15 C 0.004221 0.000130 -0.000364 -0.000113 -0.048728 -0.008133 16 H -0.000075 -0.000003 -0.000021 -0.000031 0.008724 -0.000236 17 H -0.000381 -0.000027 0.000016 -0.000003 -0.013267 0.000742 18 H 0.000327 -0.000100 -0.000005 -0.000066 -0.005384 0.000268 19 O -0.040404 -0.000093 -0.004951 0.004220 0.003288 0.000022 20 H 0.000794 -0.000572 0.003522 0.000151 -0.000401 -0.000013 21 H 0.008327 0.000365 -0.000837 0.000072 0.001385 -0.000368 22 O -0.018251 0.013066 -0.000081 0.000701 -0.022481 0.004451 23 H 0.001099 -0.000664 0.000043 -0.000073 -0.000144 -0.000119 13 14 15 16 17 18 1 C 0.009197 -0.017136 -0.046378 -0.006625 0.011172 -0.015317 2 C -0.029317 -0.024885 0.328524 -0.026731 -0.036061 -0.026764 3 C -0.000200 0.000635 0.001611 -0.005006 -0.000189 0.001755 4 H 0.000028 -0.000026 -0.000056 -0.000134 0.000025 0.000163 5 H -0.000018 -0.000038 0.004019 0.000223 0.000113 -0.003137 6 H -0.000095 0.000101 -0.007919 0.000852 -0.000095 -0.000584 7 C 0.000409 0.001632 0.004221 -0.000075 -0.000381 0.000327 8 H -0.000218 0.000739 0.000130 -0.000003 -0.000027 -0.000100 9 H 0.000021 0.000290 -0.000364 -0.000021 0.000016 -0.000005 10 H 0.000081 -0.004235 -0.000113 -0.000031 -0.000003 -0.000066 11 C 0.403132 0.413671 -0.048728 0.008724 -0.013267 -0.005384 12 H -0.017314 -0.016130 -0.008133 -0.000236 0.000742 0.000268 13 H 0.557440 -0.021649 -0.009873 0.000081 0.003413 0.000130 14 H -0.021649 0.549999 0.007478 -0.000352 -0.000058 -0.000266 15 C -0.009873 0.007478 4.882486 0.406792 0.414474 0.405848 16 H 0.000081 -0.000352 0.406792 0.535673 -0.019320 -0.016301 17 H 0.003413 -0.000058 0.414474 -0.019320 0.550541 -0.018003 18 H 0.000130 -0.000266 0.405848 -0.016301 -0.018003 0.570875 19 O -0.000149 -0.000029 -0.014820 0.007437 0.000041 0.000362 20 H 0.000022 -0.000007 0.000644 -0.000228 0.000029 -0.000037 21 H -0.000166 0.000045 0.007564 0.000221 -0.000528 0.000094 22 O -0.001388 0.001544 -0.036128 0.001578 -0.003611 0.005796 23 H 0.001848 -0.000586 -0.004374 -0.000359 0.004573 0.000376 19 20 21 22 23 1 C 0.146974 -0.011659 -0.032560 -0.048993 0.003307 2 C 0.002870 -0.000964 -0.026466 0.190745 -0.020842 3 C -0.007595 0.001792 0.001447 0.000581 -0.000625 4 H -0.001187 0.000601 -0.000378 -0.000179 0.000027 5 H -0.001001 -0.000437 0.000475 0.000100 0.000011 6 H 0.003318 -0.000152 -0.000284 0.000099 -0.000036 7 C -0.040404 0.000794 0.008327 -0.018251 0.001099 8 H -0.000093 -0.000572 0.000365 0.013066 -0.000664 9 H -0.004951 0.003522 -0.000837 -0.000081 0.000043 10 H 0.004220 0.000151 0.000072 0.000701 -0.000073 11 C 0.003288 -0.000401 0.001385 -0.022481 -0.000144 12 H 0.000022 -0.000013 -0.000368 0.004451 -0.000119 13 H -0.000149 0.000022 -0.000166 -0.001388 0.001848 14 H -0.000029 -0.000007 0.000045 0.001544 -0.000586 15 C -0.014820 0.000644 0.007564 -0.036128 -0.004374 16 H 0.007437 -0.000228 0.000221 0.001578 -0.000359 17 H 0.000041 0.000029 -0.000528 -0.003611 0.004573 18 H 0.000362 -0.000037 0.000094 0.005796 0.000376 19 O 7.394503 0.337229 0.307754 -0.058355 0.002075 20 H 0.337229 0.418262 -0.013657 0.001318 0.000099 21 H 0.307754 -0.013657 0.386139 0.099948 -0.005198 22 O -0.058355 0.001318 0.099948 7.920038 0.332135 23 H 0.002075 0.000099 -0.005198 0.332135 0.461453 Mulliken charges: 1 1 C 0.227635 2 C 0.278942 3 C -0.277831 4 H 0.113475 5 H 0.122617 6 H 0.117201 7 C -0.278516 8 H 0.124680 9 H 0.114834 10 H 0.115857 11 C -0.301490 12 H 0.103333 13 H 0.104586 14 H 0.109263 15 C -0.286905 16 H 0.113843 17 H 0.106405 18 H 0.099970 19 O -0.081509 20 H 0.263664 21 H 0.266603 22 O -0.382632 23 H 0.225973 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227635 2 C 0.278942 3 C 0.075462 7 C 0.076856 11 C 0.015693 15 C 0.033314 19 O 0.448758 22 O -0.156659 Electronic spatial extent (au): = 977.1760 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7502 Y= -0.2091 Z= -1.0794 Tot= 3.9081 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0598 YY= -37.4827 ZZ= -46.4187 XY= -3.6323 XZ= 3.9004 YZ= 1.1061 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5939 YY= 2.1710 ZZ= -6.7650 XY= -3.6323 XZ= 3.9004 YZ= 1.1061 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.2915 YYY= -4.6977 ZZZ= 12.9522 XYY= 1.5175 XXY= 8.5475 XXZ= -7.6037 XZZ= 0.2568 YZZ= 4.2551 YYZ= -4.8218 XYZ= 1.0115 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.4321 YYYY= -410.6939 ZZZZ= -348.4984 XXXY= 32.2342 XXXZ= 32.0382 YYYX= 36.5060 YYYZ= 28.5236 ZZZX= 5.7482 ZZZY= 7.0476 XXYY= -131.4109 XXZZ= -116.0575 YYZZ= -125.8551 XXYZ= 1.7073 YYXZ= 1.7179 ZZXY= 17.1302 N-N= 4.592791464411D+02 E-N=-1.810940645596D+03 KE= 3.860699699779D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.284 -0.736 110.067 1.677 2.148 106.169 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15754 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000510 0.000011021 -0.000011864 2 6 -0.000013000 -0.000019257 0.000010480 3 6 -0.000065108 0.000049987 0.000177452 4 1 -0.000825810 -0.000627467 0.000177052 5 1 0.000783612 -0.000355468 0.000049323 6 1 -0.000281945 0.000803811 -0.000447067 7 6 0.000120385 0.000054790 0.000044633 8 1 0.000217092 0.000090964 0.000034463 9 1 0.000115094 0.000055208 -0.000011133 10 1 0.000105783 0.000047111 0.000152066 11 6 -0.000010327 -0.000072455 -0.000030735 12 1 0.000027840 -0.000064080 -0.000056436 13 1 -0.000043432 -0.000093656 -0.000021714 14 1 -0.000015580 -0.000102398 -0.000046956 15 6 -0.000007869 0.000019217 0.000037985 16 1 -0.000011423 0.000055748 0.000073101 17 1 -0.000036139 0.000002321 0.000062228 18 1 0.000019595 0.000044732 0.000007680 19 8 0.000002810 0.000064935 -0.000101564 20 1 0.000065364 0.000094383 -0.000162650 21 1 0.000035773 0.000040359 -0.000068112 22 8 -0.000043387 -0.000042912 0.000031942 23 1 -0.000139838 -0.000056893 0.000099827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000825810 RMS 0.000211935 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt161 Step number 1 out of a maximum of 40 Point Number: 91 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 9.08621 # OF POINTS ALONG THE PATH = 161 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506464 0.566758 -0.013592 2 6 0 0.398113 -0.695602 -0.133571 3 6 0 -0.515587 1.216708 1.348491 4 1 0 -0.997162 2.191835 1.306364 5 1 0 -1.024763 0.596529 2.081793 6 1 0 0.512422 1.363348 1.678794 7 6 0 -0.347906 1.552783 -1.150446 8 1 0 -0.327762 1.059644 -2.119221 9 1 0 -1.158821 2.280485 -1.129346 10 1 0 0.581406 2.102384 -1.017432 11 6 0 1.843081 -0.313760 -0.420995 12 1 0 2.239908 0.328165 0.364427 13 1 0 2.450958 -1.216301 -0.453367 14 1 0 1.934103 0.198284 -1.374987 15 6 0 0.299778 -1.608539 1.084077 16 1 0 -0.731379 -1.864909 1.320166 17 1 0 0.847555 -2.528865 0.882246 18 1 0 0.752417 -1.143258 1.956695 19 8 0 -1.903801 -0.096078 -0.202476 20 1 0 -2.564531 0.510736 -0.573760 21 1 0 -1.673034 -0.830114 -0.858272 22 8 0 -0.178757 -1.369835 -1.288726 23 1 0 0.070225 -2.300396 -1.286864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557628 0.000000 3 C 1.509234 2.586171 0.000000 4 H 2.150336 3.515323 1.088376 0.000000 5 H 2.158740 2.932919 1.087021 1.773994 0.000000 6 H 2.129989 2.745361 1.089682 1.761800 1.764471 7 C 1.513216 2.577947 2.527004 2.620274 3.438012 8 H 2.169918 2.747833 3.476344 3.669412 4.283550 9 H 2.146470 3.503241 2.772191 2.442678 3.628373 10 H 2.132909 2.939988 2.754162 2.810678 3.801654 11 C 2.541978 1.521956 3.322157 4.162783 3.913707 12 H 2.782513 2.165251 3.057881 3.852159 3.698573 13 H 3.481242 2.141862 4.238704 5.157672 4.668407 14 H 2.818783 2.167813 3.802039 4.444796 4.567584 15 C 2.566480 1.525054 2.952415 4.021730 2.759016 16 H 2.782536 2.180914 3.089293 4.065466 2.593227 17 H 3.495537 2.143534 4.013086 5.086047 3.835698 18 H 2.896717 2.166827 2.747214 3.821885 2.490156 19 O 1.558069 2.379702 2.460903 2.886718 2.543678 20 H 2.133675 3.228974 2.896829 2.969446 3.070865 21 H 2.006395 2.198393 3.224743 3.778178 3.331598 22 O 2.341741 1.456624 3.709255 4.482162 3.992832 23 H 3.189728 2.003238 4.433767 5.295686 4.575918 6 7 8 9 10 6 H 0.000000 7 C 2.963216 0.000000 8 H 3.901675 1.087252 0.000000 9 H 3.394089 1.089760 1.777910 0.000000 10 H 2.796528 1.087831 1.768568 1.752893 0.000000 11 C 2.998743 2.969261 3.079411 4.030296 2.790218 12 H 2.404864 3.239029 3.646436 4.194552 2.794282 13 H 3.867637 3.998423 3.959328 5.070992 3.850593 14 H 3.564285 2.663204 2.532165 3.736586 2.362886 15 C 3.038259 3.925117 4.215937 4.706512 4.273945 16 H 3.478117 4.234572 4.532692 4.833953 4.788234 17 H 3.986995 4.713897 4.823647 5.585866 5.012792 18 H 2.533357 4.258366 4.757379 4.989839 4.405550 19 O 3.392231 2.457275 2.737426 2.657468 3.416671 20 H 3.907504 2.516318 2.773605 2.327382 3.553465 21 H 4.003024 2.742176 2.640252 3.164446 3.702347 22 O 4.093188 2.930773 2.571826 3.782956 3.564793 23 H 4.734310 3.878200 3.484405 4.745507 4.440537 11 12 13 14 15 11 C 0.000000 12 H 1.089233 0.000000 13 H 1.088642 1.760314 0.000000 14 H 1.086543 1.770861 1.765666 0.000000 15 C 2.514653 2.834224 2.673043 3.461593 0.000000 16 H 3.473550 3.814650 3.700457 4.315717 1.088461 17 H 2.756120 3.220156 2.465276 3.703111 1.089861 18 H 2.744271 2.629265 2.949368 3.781035 1.087580 19 O 3.759556 4.203770 4.503528 4.023796 2.966229 20 H 4.486667 4.898587 5.305872 4.580098 3.929887 21 H 3.580628 4.260014 4.161778 3.786296 2.875874 22 O 2.440508 3.386157 2.763476 2.632606 2.432318 23 H 2.799906 3.787298 2.745518 3.118527 2.480468 16 17 18 19 20 16 H 0.000000 17 H 1.767949 0.000000 18 H 1.768502 1.755961 0.000000 19 O 2.611853 3.829495 3.579678 0.000000 20 H 3.548393 4.795984 4.487878 0.970897 0.000000 21 H 2.589036 3.502646 3.728929 1.011004 1.635112 22 O 2.712344 2.666419 3.383959 2.403782 3.120839 23 H 2.762033 2.315487 3.510702 3.151458 3.918280 21 22 23 21 H 0.000000 22 O 1.646041 0.000000 23 H 2.320425 0.963297 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3492800 1.7438662 1.7316954 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.3172266265 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2808056191 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15756 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.92D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000266 -0.000113 0.000006 Rot= 1.000000 -0.000014 0.000267 0.000164 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6212163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1433. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 276 240. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1433. Iteration 1 A^-1*A deviation from orthogonality is 1.81D-15 for 276 240. Error on total polarization charges = 0.00928 SCF Done: E(RB3LYP) = -388.139455568 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18733619D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27019 -19.18111 -10.30139 -10.27899 -10.19621 Alpha occ. eigenvalues -- -10.19489 -10.18621 -10.18431 -1.16576 -1.07331 Alpha occ. eigenvalues -- -0.86591 -0.79189 -0.74255 -0.71732 -0.70074 Alpha occ. eigenvalues -- -0.64065 -0.61299 -0.55238 -0.53096 -0.50877 Alpha occ. eigenvalues -- -0.48941 -0.47047 -0.45726 -0.43503 -0.42951 Alpha occ. eigenvalues -- -0.42330 -0.41624 -0.40660 -0.40088 -0.38954 Alpha occ. eigenvalues -- -0.38110 -0.36468 -0.33486 Alpha virt. eigenvalues -- -0.01622 0.01888 0.02606 0.04658 0.06035 Alpha virt. eigenvalues -- 0.06981 0.07227 0.08105 0.08883 0.09703 Alpha virt. eigenvalues -- 0.09954 0.11501 0.11888 0.12203 0.12398 Alpha virt. eigenvalues -- 0.13789 0.14622 0.15347 0.15711 0.17114 Alpha virt. eigenvalues -- 0.18160 0.19371 0.20087 0.21579 0.23574 Alpha virt. eigenvalues -- 0.24151 0.25219 0.25919 0.28074 0.28364 Alpha virt. eigenvalues -- 0.28821 0.31537 0.32365 0.34708 0.36182 Alpha virt. eigenvalues -- 0.37041 0.37373 0.37996 0.38346 0.39433 Alpha virt. eigenvalues -- 0.40108 0.40590 0.40913 0.41173 0.41587 Alpha virt. eigenvalues -- 0.42392 0.43243 0.43404 0.44023 0.45168 Alpha virt. eigenvalues -- 0.45659 0.45975 0.46542 0.48162 0.48779 Alpha virt. eigenvalues -- 0.49605 0.51949 0.52835 0.53942 0.55342 Alpha virt. eigenvalues -- 0.57059 0.58852 0.60634 0.62949 0.64396 Alpha virt. eigenvalues -- 0.66163 0.67016 0.67660 0.70498 0.71681 Alpha virt. eigenvalues -- 0.74527 0.76597 0.77500 0.79457 0.80672 Alpha virt. eigenvalues -- 0.82985 0.83329 0.85096 0.85580 0.88010 Alpha virt. eigenvalues -- 0.88254 0.89362 0.91266 0.92026 0.94041 Alpha virt. eigenvalues -- 0.95026 0.95403 0.97324 0.97914 0.99281 Alpha virt. eigenvalues -- 1.00626 1.01939 1.02682 1.03932 1.04790 Alpha virt. eigenvalues -- 1.05756 1.07619 1.07771 1.08986 1.10574 Alpha virt. eigenvalues -- 1.11357 1.13378 1.14628 1.16166 1.17624 Alpha virt. eigenvalues -- 1.18659 1.20234 1.21671 1.22827 1.24023 Alpha virt. eigenvalues -- 1.25067 1.26187 1.27053 1.27972 1.29519 Alpha virt. eigenvalues -- 1.30445 1.30961 1.32570 1.33934 1.34835 Alpha virt. eigenvalues -- 1.37281 1.38210 1.40757 1.41247 1.42705 Alpha virt. eigenvalues -- 1.44130 1.45522 1.46016 1.47013 1.48192 Alpha virt. eigenvalues -- 1.49438 1.51107 1.51621 1.52033 1.52435 Alpha virt. eigenvalues -- 1.53480 1.55009 1.56292 1.58165 1.58489 Alpha virt. eigenvalues -- 1.59265 1.60773 1.63055 1.63557 1.66308 Alpha virt. eigenvalues -- 1.66963 1.67825 1.72658 1.74740 1.80720 Alpha virt. eigenvalues -- 1.81434 1.82365 1.84444 1.87745 1.89999 Alpha virt. eigenvalues -- 1.90946 1.92140 1.96758 1.99680 2.00857 Alpha virt. eigenvalues -- 2.02755 2.03993 2.05789 2.07645 2.09366 Alpha virt. eigenvalues -- 2.11680 2.16305 2.19219 2.22322 2.24683 Alpha virt. eigenvalues -- 2.27036 2.29183 2.31022 2.41907 2.42975 Alpha virt. eigenvalues -- 2.43581 2.46370 2.48222 2.48309 2.49756 Alpha virt. eigenvalues -- 2.51618 2.53363 2.54498 2.55805 2.57875 Alpha virt. eigenvalues -- 2.60519 2.63606 2.66118 2.67371 2.69395 Alpha virt. eigenvalues -- 2.70895 2.72918 2.73671 2.75717 2.77300 Alpha virt. eigenvalues -- 2.77561 2.78226 2.78748 2.80161 2.82000 Alpha virt. eigenvalues -- 2.83735 2.84491 2.86351 2.87168 2.88201 Alpha virt. eigenvalues -- 2.88330 2.89774 2.90350 2.93480 2.94885 Alpha virt. eigenvalues -- 2.97173 2.99010 2.99467 3.01568 3.03010 Alpha virt. eigenvalues -- 3.03543 3.04526 3.06080 3.07627 3.09074 Alpha virt. eigenvalues -- 3.09546 3.10028 3.11474 3.13049 3.13946 Alpha virt. eigenvalues -- 3.17174 3.17886 3.19340 3.22179 3.23057 Alpha virt. eigenvalues -- 3.23634 3.25212 3.26137 3.27601 3.30420 Alpha virt. eigenvalues -- 3.30464 3.31322 3.33141 3.35403 3.36322 Alpha virt. eigenvalues -- 3.36371 3.37965 3.39333 3.39842 3.40987 Alpha virt. eigenvalues -- 3.42394 3.43219 3.43694 3.44777 3.46205 Alpha virt. eigenvalues -- 3.46557 3.48366 3.49132 3.51687 3.52570 Alpha virt. eigenvalues -- 3.54225 3.54594 3.55840 3.57356 3.58450 Alpha virt. eigenvalues -- 3.59269 3.62016 3.63489 3.64352 3.66151 Alpha virt. eigenvalues -- 3.68098 3.69749 3.70163 3.70592 3.72580 Alpha virt. eigenvalues -- 3.73469 3.77156 3.78023 3.79382 3.80602 Alpha virt. eigenvalues -- 3.81740 3.83198 3.86224 3.89119 3.89606 Alpha virt. eigenvalues -- 3.90507 3.92230 3.94240 3.95114 3.96276 Alpha virt. eigenvalues -- 3.97928 3.98570 4.00326 4.01752 4.01819 Alpha virt. eigenvalues -- 4.02815 4.03314 4.04187 4.05708 4.07233 Alpha virt. eigenvalues -- 4.08455 4.09838 4.10459 4.12496 4.12937 Alpha virt. eigenvalues -- 4.13803 4.15489 4.16379 4.16771 4.18743 Alpha virt. eigenvalues -- 4.19169 4.21106 4.21647 4.22430 4.23386 Alpha virt. eigenvalues -- 4.24434 4.26629 4.28399 4.30148 4.31496 Alpha virt. eigenvalues -- 4.32565 4.32821 4.34649 4.35141 4.36215 Alpha virt. eigenvalues -- 4.38094 4.40456 4.43210 4.45251 4.46284 Alpha virt. eigenvalues -- 4.48585 4.50547 4.53348 4.54496 4.56101 Alpha virt. eigenvalues -- 4.57551 4.58654 4.59782 4.63100 4.63338 Alpha virt. eigenvalues -- 4.64950 4.66162 4.69312 4.70628 4.70839 Alpha virt. eigenvalues -- 4.72456 4.73459 4.75101 4.76002 4.77028 Alpha virt. eigenvalues -- 4.79885 4.80891 4.82481 4.83490 4.86749 Alpha virt. eigenvalues -- 4.94131 4.96680 4.97697 5.01068 5.04983 Alpha virt. eigenvalues -- 5.07644 5.08845 5.09663 5.11133 5.15562 Alpha virt. eigenvalues -- 5.16862 5.17654 5.21297 5.21525 5.23598 Alpha virt. eigenvalues -- 5.23847 5.25367 5.26980 5.30108 5.32529 Alpha virt. eigenvalues -- 5.33729 5.34350 5.35578 5.37146 5.38925 Alpha virt. eigenvalues -- 5.39371 5.40444 5.41670 5.43941 5.45003 Alpha virt. eigenvalues -- 5.46012 5.48994 5.50838 5.53865 5.58039 Alpha virt. eigenvalues -- 5.59917 5.63185 5.65026 5.65383 5.67248 Alpha virt. eigenvalues -- 5.69368 5.71820 5.72358 5.73939 5.74664 Alpha virt. eigenvalues -- 5.79669 5.90440 6.03596 6.04336 6.36280 Alpha virt. eigenvalues -- 6.49695 6.56108 6.62287 6.67004 6.69028 Alpha virt. eigenvalues -- 6.70930 6.82929 6.89927 6.91497 6.94350 Alpha virt. eigenvalues -- 7.10434 7.23120 7.27120 7.36228 7.42471 Alpha virt. eigenvalues -- 7.50357 7.78317 22.60682 22.70079 23.59380 Alpha virt. eigenvalues -- 23.67718 23.71992 23.82853 44.16639 44.33470 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.160087 0.242228 0.290285 -0.026410 -0.014602 -0.054211 2 C 0.242228 4.965842 -0.041951 0.008025 -0.018943 0.008862 3 C 0.290285 -0.041951 4.862982 0.407108 0.404762 0.422753 4 H -0.026410 0.008025 0.407108 0.543137 -0.019361 -0.018197 5 H -0.014602 -0.018943 0.404762 -0.019361 0.533178 -0.014335 6 H -0.054211 0.008862 0.422753 -0.018197 -0.014335 0.545061 7 C 0.312841 -0.033289 -0.053121 -0.008995 0.006910 -0.005090 8 H -0.022436 -0.008814 0.008095 0.000152 -0.000315 -0.000196 9 H -0.031612 0.009701 -0.014578 0.003309 -0.000062 0.000535 10 H -0.033309 -0.014105 0.000410 -0.000699 -0.000110 0.000226 11 C -0.051873 0.322167 -0.004206 -0.000387 0.000645 0.001108 12 H 0.010443 -0.048872 -0.000166 0.000005 0.000082 0.000631 13 H 0.009224 -0.029394 -0.000215 0.000027 -0.000019 -0.000093 14 H -0.017201 -0.024783 0.000627 -0.000025 -0.000038 0.000097 15 C -0.047139 0.328490 0.002135 -0.000040 0.004076 -0.007607 16 H -0.006601 -0.026585 -0.005108 -0.000138 0.000224 0.000835 17 H 0.011200 -0.036151 -0.000193 0.000025 0.000126 -0.000096 18 H -0.015336 -0.026944 0.001783 0.000161 -0.003339 -0.000543 19 O 0.147092 0.002811 -0.007161 -0.001351 -0.000998 0.003333 20 H -0.011540 -0.000935 0.001658 0.000634 -0.000430 -0.000151 21 H -0.032641 -0.026405 0.001401 -0.000371 0.000467 -0.000288 22 O -0.048805 0.190677 0.000536 -0.000180 0.000107 0.000095 23 H 0.003306 -0.020869 -0.000623 0.000027 0.000008 -0.000034 7 8 9 10 11 12 1 C 0.312841 -0.022436 -0.031612 -0.033309 -0.051873 0.010443 2 C -0.033289 -0.008814 0.009701 -0.014105 0.322167 -0.048872 3 C -0.053121 0.008095 -0.014578 0.000410 -0.004206 -0.000166 4 H -0.008995 0.000152 0.003309 -0.000699 -0.000387 0.000005 5 H 0.006910 -0.000315 -0.000062 -0.000110 0.000645 0.000082 6 H -0.005090 -0.000196 0.000535 0.000226 0.001108 0.000631 7 C 4.878781 0.405028 0.417159 0.402410 0.002261 -0.004876 8 H 0.405028 0.517734 -0.018824 -0.014899 -0.003622 0.000690 9 H 0.417159 -0.018824 0.538706 -0.016499 -0.000160 -0.000083 10 H 0.402410 -0.014899 -0.016499 0.557811 0.002709 -0.000130 11 C 0.002261 -0.003622 -0.000160 0.002709 4.878564 0.414529 12 H -0.004876 0.000690 -0.000083 -0.000130 0.414529 0.561230 13 H 0.000406 -0.000216 0.000021 0.000080 0.403160 -0.017297 14 H 0.001669 0.000731 0.000290 -0.004240 0.413643 -0.016132 15 C 0.004208 0.000116 -0.000362 -0.000105 -0.048773 -0.008190 16 H -0.000078 -0.000002 -0.000021 -0.000031 0.008721 -0.000236 17 H -0.000373 -0.000028 0.000016 -0.000003 -0.013276 0.000742 18 H 0.000307 -0.000099 -0.000005 -0.000066 -0.005351 0.000282 19 O -0.040432 -0.000080 -0.004919 0.004218 0.003296 0.000023 20 H 0.000720 -0.000572 0.003534 0.000151 -0.000403 -0.000013 21 H 0.008440 0.000368 -0.000839 0.000068 0.001382 -0.000368 22 O -0.018123 0.012991 -0.000087 0.000697 -0.022381 0.004452 23 H 0.001087 -0.000659 0.000043 -0.000072 -0.000152 -0.000119 13 14 15 16 17 18 1 C 0.009224 -0.017201 -0.047139 -0.006601 0.011200 -0.015336 2 C -0.029394 -0.024783 0.328490 -0.026585 -0.036151 -0.026944 3 C -0.000215 0.000627 0.002135 -0.005108 -0.000193 0.001783 4 H 0.000027 -0.000025 -0.000040 -0.000138 0.000025 0.000161 5 H -0.000019 -0.000038 0.004076 0.000224 0.000126 -0.003339 6 H -0.000093 0.000097 -0.007607 0.000835 -0.000096 -0.000543 7 C 0.000406 0.001669 0.004208 -0.000078 -0.000373 0.000307 8 H -0.000216 0.000731 0.000116 -0.000002 -0.000028 -0.000099 9 H 0.000021 0.000290 -0.000362 -0.000021 0.000016 -0.000005 10 H 0.000080 -0.004240 -0.000105 -0.000031 -0.000003 -0.000066 11 C 0.403160 0.413643 -0.048773 0.008721 -0.013276 -0.005351 12 H -0.017297 -0.016132 -0.008190 -0.000236 0.000742 0.000282 13 H 0.557482 -0.021649 -0.009836 0.000079 0.003415 0.000127 14 H -0.021649 0.550000 0.007477 -0.000352 -0.000059 -0.000264 15 C -0.009836 0.007477 4.882645 0.406657 0.414501 0.406076 16 H 0.000079 -0.000352 0.406657 0.535974 -0.019346 -0.016367 17 H 0.003415 -0.000059 0.414501 -0.019346 0.550592 -0.017942 18 H 0.000127 -0.000264 0.406076 -0.016367 -0.017942 0.570701 19 O -0.000150 -0.000029 -0.014862 0.007475 0.000032 0.000364 20 H 0.000022 -0.000008 0.000650 -0.000229 0.000029 -0.000036 21 H -0.000167 0.000047 0.007591 0.000227 -0.000528 0.000090 22 O -0.001384 0.001515 -0.036079 0.001568 -0.003604 0.005789 23 H 0.001844 -0.000582 -0.004362 -0.000353 0.004578 0.000376 19 20 21 22 23 1 C 0.147092 -0.011540 -0.032641 -0.048805 0.003306 2 C 0.002811 -0.000935 -0.026405 0.190677 -0.020869 3 C -0.007161 0.001658 0.001401 0.000536 -0.000623 4 H -0.001351 0.000634 -0.000371 -0.000180 0.000027 5 H -0.000998 -0.000430 0.000467 0.000107 0.000008 6 H 0.003333 -0.000151 -0.000288 0.000095 -0.000034 7 C -0.040432 0.000720 0.008440 -0.018123 0.001087 8 H -0.000080 -0.000572 0.000368 0.012991 -0.000659 9 H -0.004919 0.003534 -0.000839 -0.000087 0.000043 10 H 0.004218 0.000151 0.000068 0.000697 -0.000072 11 C 0.003296 -0.000403 0.001382 -0.022381 -0.000152 12 H 0.000023 -0.000013 -0.000368 0.004452 -0.000119 13 H -0.000150 0.000022 -0.000167 -0.001384 0.001844 14 H -0.000029 -0.000008 0.000047 0.001515 -0.000582 15 C -0.014862 0.000650 0.007591 -0.036079 -0.004362 16 H 0.007475 -0.000229 0.000227 0.001568 -0.000353 17 H 0.000032 0.000029 -0.000528 -0.003604 0.004578 18 H 0.000364 -0.000036 0.000090 0.005789 0.000376 19 O 7.394924 0.337331 0.307567 -0.058663 0.002090 20 H 0.337331 0.418103 -0.013671 0.001337 0.000099 21 H 0.307567 -0.013671 0.385885 0.100326 -0.005214 22 O -0.058663 0.001337 0.100326 7.919132 0.332253 23 H 0.002090 0.000099 -0.005214 0.332253 0.461246 Mulliken charges: 1 1 C 0.227008 2 C 0.279238 3 C -0.277214 4 H 0.113542 5 H 0.121968 6 H 0.117306 7 C -0.277852 8 H 0.124857 9 H 0.114735 10 H 0.115489 11 C -0.301600 12 H 0.103374 13 H 0.104532 14 H 0.109263 15 C -0.287268 16 H 0.113689 17 H 0.106344 18 H 0.100234 19 O -0.081910 20 H 0.263719 21 H 0.266633 22 O -0.382169 23 H 0.226081 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.227008 2 C 0.279238 3 C 0.075602 7 C 0.077229 11 C 0.015569 15 C 0.032999 19 O 0.448441 22 O -0.156088 Electronic spatial extent (au): = 977.2368 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7446 Y= -0.2072 Z= -1.0851 Tot= 3.9042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.0992 YY= -37.4570 ZZ= -46.4162 XY= -3.6284 XZ= 3.9270 YZ= 1.0893 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5583 YY= 2.2005 ZZ= -6.7587 XY= -3.6284 XZ= 3.9270 YZ= 1.0893 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1491 YYY= -4.7664 ZZZ= 12.9349 XYY= 1.4735 XXY= 8.6353 XXZ= -7.6666 XZZ= 0.2274 YZZ= 4.2636 YYZ= -4.7876 XYZ= 1.0163 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -316.7924 YYYY= -410.9087 ZZZZ= -348.4550 XXXY= 32.1739 XXXZ= 32.2973 YYYX= 36.6260 YYYZ= 28.5700 ZZZX= 5.8849 ZZZY= 6.9607 XXYY= -131.2558 XXZZ= -116.0450 YYZZ= -125.8998 XXYZ= 1.7194 YYXZ= 1.8159 ZZXY= 17.1814 N-N= 4.592808056191D+02 E-N=-1.810941820577D+03 KE= 3.860687312695D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.297 -0.745 110.100 1.689 2.149 106.158 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15756 LenP2D= 32812. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000334 0.000014444 -0.000017350 2 6 -0.000007129 -0.000019509 0.000007491 3 6 -0.000033191 0.000160607 0.000356822 4 1 -0.000601964 -0.000812772 0.000182021 5 1 0.000820021 -0.000118524 -0.000117587 6 1 -0.000553906 0.000696551 -0.000446947 7 6 0.000105198 0.000048744 0.000037821 8 1 0.000182548 0.000082028 0.000033060 9 1 0.000102373 0.000051923 0.000000617 10 1 0.000091784 0.000037108 0.000126304 11 6 -0.000006787 -0.000064833 -0.000025982 12 1 0.000029468 -0.000057272 -0.000053027 13 1 -0.000036919 -0.000083683 -0.000017313 14 1 -0.000010878 -0.000092524 -0.000040428 15 6 -0.000002518 0.000010853 0.000031794 16 1 -0.000007179 0.000048586 0.000066032 17 1 -0.000035847 -0.000002506 0.000047699 18 1 0.000024617 0.000023912 0.000004420 19 8 0.000004760 0.000051442 -0.000093589 20 1 0.000062194 0.000077958 -0.000140932 21 1 0.000036633 0.000034992 -0.000061866 22 8 -0.000033192 -0.000045521 0.000028606 23 1 -0.000129752 -0.000042006 0.000092332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000820021 RMS 0.000212664 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt162 Step number 1 out of a maximum of 40 Point Number: 92 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09992 NET REACTION COORDINATE UP TO THIS POINT = 9.18613 # OF POINTS ALONG THE PATH = 162 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506283 0.566962 -0.013693 2 6 0 0.397844 -0.696127 -0.133140 3 6 0 -0.518586 1.215623 1.348467 4 1 0 -1.025702 2.177965 1.310923 5 1 0 -1.003876 0.582831 2.087025 6 1 0 0.508952 1.389303 1.667220 7 6 0 -0.344291 1.554523 -1.148878 8 1 0 -0.321492 1.062557 -2.118191 9 1 0 -1.155142 2.282347 -1.129276 10 1 0 0.584810 2.103761 -1.012857 11 6 0 1.842920 -0.316001 -0.421954 12 1 0 2.240971 0.326242 0.362592 13 1 0 2.449749 -1.219271 -0.454006 14 1 0 1.933738 0.194976 -1.376535 15 6 0 0.299652 -1.608059 1.085194 16 1 0 -0.731562 -1.863151 1.322549 17 1 0 0.846341 -2.529106 0.883751 18 1 0 0.753602 -1.142330 1.956916 19 8 0 -1.903510 -0.094157 -0.205525 20 1 0 -2.562359 0.513458 -0.578847 21 1 0 -1.671488 -0.828974 -0.860526 22 8 0 -0.179974 -1.370959 -1.287737 23 1 0 0.065686 -2.302413 -1.283471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.557917 0.000000 3 C 1.508771 2.586463 0.000000 4 H 2.149357 3.517415 1.088430 0.000000 5 H 2.158904 2.920563 1.086922 1.774053 0.000000 6 H 2.128947 2.757292 1.089773 1.761846 1.765016 7 C 1.513329 2.578355 2.526255 2.627474 3.442428 8 H 2.169948 2.747879 3.475628 3.674081 4.287147 9 H 2.146646 3.503621 2.771698 2.445858 3.640855 10 H 2.133205 2.940787 2.753566 2.828287 3.800845 11 C 2.542647 1.521891 3.325203 4.177526 3.899631 12 H 2.783333 2.165203 3.062369 3.872901 3.683550 13 H 3.481756 2.141716 4.241301 5.170585 4.651015 14 H 2.819470 2.167732 3.805423 4.462394 4.558098 15 C 2.566671 1.524992 2.951611 4.017648 2.739134 16 H 2.782399 2.180948 3.086240 4.051824 2.577093 17 H 3.495802 2.143602 4.012727 5.083654 3.815144 18 H 2.896945 2.166563 2.747474 3.821988 2.466139 19 O 1.557601 2.379882 2.459355 2.869268 2.554102 20 H 2.133006 3.228708 2.895614 2.950107 3.088779 21 H 2.005858 2.197470 3.223229 3.764825 3.335709 22 O 2.342052 1.456835 3.708724 4.479191 3.985616 23 H 3.189483 2.003434 4.432274 5.291106 4.563863 6 7 8 9 10 6 H 0.000000 7 C 2.947157 0.000000 8 H 3.889182 1.087252 0.000000 9 H 3.374482 1.089766 1.777867 0.000000 10 H 2.774711 1.087839 1.768404 1.752963 0.000000 11 C 3.008684 2.968362 3.076088 4.029899 2.790565 12 H 2.414962 3.236788 3.641793 4.193519 2.791828 13 H 3.882132 3.997929 3.956769 5.070755 3.851344 14 H 3.566633 2.662633 2.527610 3.736232 2.365445 15 C 3.060513 3.925260 4.216596 4.706969 4.273259 16 H 3.498018 4.235378 4.535043 4.834875 4.787833 17 H 4.010185 4.714362 4.824472 5.586438 5.012881 18 H 2.559871 4.257270 4.756453 4.989619 4.402857 19 O 3.395262 2.457483 2.738440 2.657280 3.416777 20 H 3.904469 2.515667 2.773549 2.326414 3.552760 21 H 4.008063 2.743293 2.642366 3.165305 3.703379 22 O 4.101883 2.933382 2.575205 3.784535 3.568492 23 H 4.746771 3.880999 3.488508 4.747022 4.444896 11 12 13 14 15 11 C 0.000000 12 H 1.089235 0.000000 13 H 1.088653 1.760406 0.000000 14 H 1.086540 1.770927 1.765622 0.000000 15 C 2.514475 2.834148 2.672678 3.461398 0.000000 16 H 3.473459 3.814566 3.700198 4.315642 1.088490 17 H 2.756061 3.220189 2.464991 3.702965 1.089851 18 H 2.743803 2.628848 2.948793 3.780608 1.087600 19 O 3.759228 4.204309 4.503164 4.022354 2.968464 20 H 4.485432 4.898300 5.304636 4.577404 3.932045 21 H 3.578624 4.258858 4.159589 3.783172 2.877184 22 O 2.440209 3.386009 2.762890 2.632075 2.432501 23 H 2.801180 3.788300 2.746810 3.120134 2.479403 16 17 18 19 20 16 H 0.000000 17 H 1.767998 0.000000 18 H 1.768536 1.755971 0.000000 19 O 2.614921 3.831081 3.582606 0.000000 20 H 3.551816 4.797460 4.490805 0.970900 0.000000 21 H 2.592064 3.503200 3.730581 1.011344 1.635579 22 O 2.712950 2.666456 3.384023 2.402495 3.119185 23 H 2.760416 2.314662 3.509862 3.148984 3.915642 21 22 23 21 H 0.000000 22 O 1.643433 0.000000 23 H 2.316826 0.963314 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3500683 1.7433116 1.7313608 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.3171842872 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2807644987 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.94D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000200 -0.000120 0.000018 Rot= 1.000000 -0.000013 0.000271 0.000145 Ang= -0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6186288. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 1424. Iteration 1 A*A^-1 deviation from orthogonality is 1.66D-15 for 1232 534. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1424. Iteration 1 A^-1*A deviation from orthogonality is 1.31D-15 for 846 546. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.139595637 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.18197025D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27010 -19.18126 -10.30133 -10.27904 -10.19621 Alpha occ. eigenvalues -- -10.19487 -10.18625 -10.18430 -1.16573 -1.07338 Alpha occ. eigenvalues -- -0.86591 -0.79194 -0.74259 -0.71725 -0.70080 Alpha occ. eigenvalues -- -0.64056 -0.61300 -0.55239 -0.53100 -0.50874 Alpha occ. eigenvalues -- -0.48934 -0.47047 -0.45743 -0.43513 -0.42961 Alpha occ. eigenvalues -- -0.42321 -0.41616 -0.40646 -0.40096 -0.38964 Alpha occ. eigenvalues -- -0.38110 -0.36470 -0.33500 Alpha virt. eigenvalues -- -0.01613 0.01897 0.02601 0.04657 0.06037 Alpha virt. eigenvalues -- 0.06987 0.07212 0.08148 0.08904 0.09700 Alpha virt. eigenvalues -- 0.09954 0.11507 0.11900 0.12236 0.12395 Alpha virt. eigenvalues -- 0.13811 0.14629 0.15323 0.15731 0.17054 Alpha virt. eigenvalues -- 0.18121 0.19309 0.20020 0.21609 0.23616 Alpha virt. eigenvalues -- 0.24150 0.25214 0.25906 0.28100 0.28329 Alpha virt. eigenvalues -- 0.28831 0.31557 0.32360 0.34737 0.36129 Alpha virt. eigenvalues -- 0.37098 0.37322 0.37970 0.38323 0.39497 Alpha virt. eigenvalues -- 0.40135 0.40615 0.40903 0.41153 0.41646 Alpha virt. eigenvalues -- 0.42392 0.43232 0.43406 0.44055 0.45169 Alpha virt. eigenvalues -- 0.45659 0.45949 0.46553 0.48125 0.48738 Alpha virt. eigenvalues -- 0.49571 0.52035 0.52833 0.53976 0.55390 Alpha virt. eigenvalues -- 0.57035 0.58850 0.60690 0.62962 0.64394 Alpha virt. eigenvalues -- 0.66187 0.67015 0.67678 0.70497 0.71570 Alpha virt. eigenvalues -- 0.74581 0.76512 0.77381 0.79430 0.80745 Alpha virt. eigenvalues -- 0.83015 0.83182 0.85135 0.85521 0.88059 Alpha virt. eigenvalues -- 0.88276 0.89282 0.91315 0.92140 0.94071 Alpha virt. eigenvalues -- 0.95006 0.95419 0.97410 0.97977 0.99483 Alpha virt. eigenvalues -- 1.00724 1.01958 1.02622 1.04003 1.04847 Alpha virt. eigenvalues -- 1.05705 1.07573 1.07845 1.09110 1.10540 Alpha virt. eigenvalues -- 1.11349 1.13338 1.14429 1.16068 1.17627 Alpha virt. eigenvalues -- 1.18612 1.20217 1.21732 1.22867 1.23993 Alpha virt. eigenvalues -- 1.25072 1.26214 1.27099 1.28013 1.29581 Alpha virt. eigenvalues -- 1.30476 1.31004 1.32649 1.33927 1.34841 Alpha virt. eigenvalues -- 1.37195 1.38194 1.40786 1.41256 1.42751 Alpha virt. eigenvalues -- 1.44163 1.45667 1.46173 1.46919 1.48159 Alpha virt. eigenvalues -- 1.49596 1.51103 1.51538 1.52051 1.52401 Alpha virt. eigenvalues -- 1.53364 1.54781 1.56380 1.58267 1.58480 Alpha virt. eigenvalues -- 1.59095 1.60758 1.63176 1.63745 1.66219 Alpha virt. eigenvalues -- 1.66814 1.67797 1.72842 1.74709 1.80685 Alpha virt. eigenvalues -- 1.81513 1.82426 1.84473 1.87707 1.90042 Alpha virt. eigenvalues -- 1.91042 1.92227 1.96838 1.99772 2.00972 Alpha virt. eigenvalues -- 2.02595 2.04045 2.05796 2.07557 2.09289 Alpha virt. eigenvalues -- 2.11715 2.16151 2.19265 2.22349 2.24697 Alpha virt. eigenvalues -- 2.27067 2.29095 2.31170 2.41947 2.42850 Alpha virt. eigenvalues -- 2.43599 2.46285 2.48134 2.48383 2.49777 Alpha virt. eigenvalues -- 2.51653 2.53116 2.54451 2.55696 2.57542 Alpha virt. eigenvalues -- 2.60440 2.63666 2.66155 2.67326 2.69299 Alpha virt. eigenvalues -- 2.71081 2.72877 2.73726 2.75890 2.77175 Alpha virt. eigenvalues -- 2.77803 2.78338 2.78776 2.80163 2.81900 Alpha virt. eigenvalues -- 2.83778 2.84454 2.86394 2.87175 2.88253 Alpha virt. eigenvalues -- 2.88399 2.89850 2.90453 2.93598 2.94767 Alpha virt. eigenvalues -- 2.97194 2.99005 2.99305 3.01553 3.03029 Alpha virt. eigenvalues -- 3.03547 3.04814 3.06172 3.07567 3.09129 Alpha virt. eigenvalues -- 3.09681 3.10090 3.11417 3.13007 3.14126 Alpha virt. eigenvalues -- 3.17074 3.18030 3.19381 3.22214 3.23086 Alpha virt. eigenvalues -- 3.23586 3.25260 3.26113 3.27533 3.30348 Alpha virt. eigenvalues -- 3.30562 3.31366 3.33160 3.35264 3.36194 Alpha virt. eigenvalues -- 3.36396 3.37873 3.39379 3.39686 3.40958 Alpha virt. eigenvalues -- 3.42422 3.43232 3.43713 3.44710 3.46282 Alpha virt. eigenvalues -- 3.46440 3.48313 3.49152 3.51537 3.52905 Alpha virt. eigenvalues -- 3.54081 3.54476 3.55817 3.57379 3.58450 Alpha virt. eigenvalues -- 3.59316 3.62028 3.63617 3.64542 3.66109 Alpha virt. eigenvalues -- 3.68257 3.69841 3.70199 3.70576 3.72330 Alpha virt. eigenvalues -- 3.73465 3.77188 3.78161 3.79350 3.80578 Alpha virt. eigenvalues -- 3.81689 3.83340 3.86202 3.89130 3.89650 Alpha virt. eigenvalues -- 3.90415 3.92271 3.94281 3.95110 3.96339 Alpha virt. eigenvalues -- 3.97830 3.98570 4.00453 4.01797 4.01990 Alpha virt. eigenvalues -- 4.02822 4.03207 4.04076 4.05788 4.07292 Alpha virt. eigenvalues -- 4.08376 4.09788 4.10392 4.12348 4.12771 Alpha virt. eigenvalues -- 4.13828 4.15347 4.16346 4.16799 4.18830 Alpha virt. eigenvalues -- 4.19152 4.21279 4.21734 4.22391 4.23375 Alpha virt. eigenvalues -- 4.24584 4.26538 4.28417 4.30252 4.31699 Alpha virt. eigenvalues -- 4.32506 4.32631 4.34650 4.35211 4.36282 Alpha virt. eigenvalues -- 4.38187 4.40586 4.43227 4.45108 4.46511 Alpha virt. eigenvalues -- 4.48630 4.50344 4.53360 4.54607 4.56129 Alpha virt. eigenvalues -- 4.57575 4.58842 4.59792 4.63074 4.63288 Alpha virt. eigenvalues -- 4.64992 4.66142 4.69252 4.70726 4.70987 Alpha virt. eigenvalues -- 4.72348 4.73383 4.75049 4.75891 4.76907 Alpha virt. eigenvalues -- 4.80010 4.80741 4.82494 4.83482 4.86776 Alpha virt. eigenvalues -- 4.93957 4.96596 4.97758 5.01048 5.05026 Alpha virt. eigenvalues -- 5.07704 5.08784 5.09766 5.11319 5.15722 Alpha virt. eigenvalues -- 5.16984 5.17639 5.21181 5.21616 5.23561 Alpha virt. eigenvalues -- 5.23902 5.25326 5.26965 5.30157 5.32355 Alpha virt. eigenvalues -- 5.33722 5.34481 5.35576 5.37206 5.38989 Alpha virt. eigenvalues -- 5.39346 5.40481 5.41783 5.43987 5.45136 Alpha virt. eigenvalues -- 5.45945 5.49180 5.50832 5.53858 5.58140 Alpha virt. eigenvalues -- 5.60027 5.63246 5.65052 5.65382 5.67131 Alpha virt. eigenvalues -- 5.69442 5.71768 5.72408 5.74111 5.74665 Alpha virt. eigenvalues -- 5.79591 5.90377 6.03570 6.04365 6.36282 Alpha virt. eigenvalues -- 6.49708 6.56104 6.62284 6.66952 6.69042 Alpha virt. eigenvalues -- 6.70975 6.82995 6.89951 6.91579 6.94476 Alpha virt. eigenvalues -- 7.10519 7.23130 7.27138 7.36194 7.42458 Alpha virt. eigenvalues -- 7.50388 7.78302 22.60748 22.69907 23.59520 Alpha virt. eigenvalues -- 23.68037 23.71986 23.82965 44.16815 44.33488 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.159192 0.241668 0.292041 -0.025955 -0.014600 -0.053615 2 C 0.241668 4.967815 -0.042650 0.008126 -0.019481 0.008335 3 C 0.292041 -0.042650 4.861197 0.406624 0.405649 0.422454 4 H -0.025955 0.008126 0.406624 0.542869 -0.019491 -0.017978 5 H -0.014600 -0.019481 0.405649 -0.019491 0.533788 -0.014479 6 H -0.053615 0.008335 0.422454 -0.017978 -0.014479 0.544929 7 C 0.312848 -0.033345 -0.053827 -0.009010 0.006943 -0.005374 8 H -0.022528 -0.008696 0.008129 0.000137 -0.000312 -0.000191 9 H -0.031991 0.009706 -0.014557 0.003342 -0.000067 0.000548 10 H -0.032853 -0.014182 0.000254 -0.000615 -0.000113 0.000249 11 C -0.051965 0.322142 -0.003977 -0.000382 0.000630 0.001220 12 H 0.010438 -0.048831 -0.000031 0.000001 0.000081 0.000578 13 H 0.009250 -0.029465 -0.000231 0.000027 -0.000020 -0.000092 14 H -0.017271 -0.024664 0.000617 -0.000025 -0.000037 0.000093 15 C -0.047882 0.328505 0.002620 -0.000024 0.004107 -0.007275 16 H -0.006594 -0.026426 -0.005186 -0.000141 0.000223 0.000815 17 H 0.011229 -0.036253 -0.000196 0.000025 0.000138 -0.000097 18 H -0.015316 -0.027142 0.001776 0.000160 -0.003529 -0.000500 19 O 0.147203 0.002707 -0.006736 -0.001517 -0.000991 0.003346 20 H -0.011444 -0.000900 0.001527 0.000668 -0.000424 -0.000149 21 H -0.032719 -0.026349 0.001356 -0.000363 0.000458 -0.000292 22 O -0.048662 0.190704 0.000486 -0.000182 0.000115 0.000091 23 H 0.003307 -0.020912 -0.000620 0.000028 0.000006 -0.000032 7 8 9 10 11 12 1 C 0.312848 -0.022528 -0.031991 -0.032853 -0.051965 0.010438 2 C -0.033345 -0.008696 0.009706 -0.014182 0.322142 -0.048831 3 C -0.053827 0.008129 -0.014557 0.000254 -0.003977 -0.000031 4 H -0.009010 0.000137 0.003342 -0.000615 -0.000382 0.000001 5 H 0.006943 -0.000312 -0.000067 -0.000113 0.000630 0.000081 6 H -0.005374 -0.000191 0.000548 0.000249 0.001220 0.000578 7 C 4.878943 0.405062 0.417607 0.402046 0.002262 -0.004941 8 H 0.405062 0.517619 -0.018816 -0.014928 -0.003691 0.000700 9 H 0.417607 -0.018816 0.538575 -0.016458 -0.000164 -0.000084 10 H 0.402046 -0.014928 -0.016458 0.558157 0.002768 -0.000133 11 C 0.002262 -0.003691 -0.000164 0.002768 4.878434 0.414522 12 H -0.004941 0.000700 -0.000084 -0.000133 0.414522 0.561136 13 H 0.000404 -0.000215 0.000021 0.000079 0.403180 -0.017277 14 H 0.001714 0.000723 0.000290 -0.004244 0.413601 -0.016134 15 C 0.004192 0.000103 -0.000361 -0.000096 -0.048810 -0.008246 16 H -0.000080 -0.000002 -0.000021 -0.000032 0.008719 -0.000235 17 H -0.000366 -0.000028 0.000016 -0.000003 -0.013285 0.000743 18 H 0.000286 -0.000098 -0.000004 -0.000067 -0.005314 0.000296 19 O -0.040461 -0.000067 -0.004892 0.004217 0.003303 0.000024 20 H 0.000649 -0.000571 0.003546 0.000151 -0.000405 -0.000013 21 H 0.008555 0.000371 -0.000840 0.000064 0.001380 -0.000368 22 O -0.017979 0.012906 -0.000093 0.000694 -0.022290 0.004452 23 H 0.001075 -0.000653 0.000043 -0.000071 -0.000156 -0.000120 13 14 15 16 17 18 1 C 0.009250 -0.017271 -0.047882 -0.006594 0.011229 -0.015316 2 C -0.029465 -0.024664 0.328505 -0.026426 -0.036253 -0.027142 3 C -0.000231 0.000617 0.002620 -0.005186 -0.000196 0.001776 4 H 0.000027 -0.000025 -0.000024 -0.000141 0.000025 0.000160 5 H -0.000020 -0.000037 0.004107 0.000223 0.000138 -0.003529 6 H -0.000092 0.000093 -0.007275 0.000815 -0.000097 -0.000500 7 C 0.000404 0.001714 0.004192 -0.000080 -0.000366 0.000286 8 H -0.000215 0.000723 0.000103 -0.000002 -0.000028 -0.000098 9 H 0.000021 0.000290 -0.000361 -0.000021 0.000016 -0.000004 10 H 0.000079 -0.004244 -0.000096 -0.000032 -0.000003 -0.000067 11 C 0.403180 0.413601 -0.048810 0.008719 -0.013285 -0.005314 12 H -0.017277 -0.016134 -0.008246 -0.000235 0.000743 0.000296 13 H 0.557522 -0.021648 -0.009799 0.000078 0.003415 0.000123 14 H -0.021648 0.549995 0.007476 -0.000352 -0.000060 -0.000262 15 C -0.009799 0.007476 4.882772 0.406510 0.414541 0.406307 16 H 0.000078 -0.000352 0.406510 0.536245 -0.019371 -0.016435 17 H 0.003415 -0.000060 0.414541 -0.019371 0.550638 -0.017890 18 H 0.000123 -0.000262 0.406307 -0.016435 -0.017890 0.570563 19 O -0.000150 -0.000028 -0.014888 0.007510 0.000025 0.000365 20 H 0.000022 -0.000008 0.000655 -0.000229 0.000029 -0.000036 21 H -0.000168 0.000048 0.007619 0.000233 -0.000529 0.000086 22 O -0.001378 0.001487 -0.036049 0.001557 -0.003603 0.005782 23 H 0.001840 -0.000579 -0.004348 -0.000348 0.004586 0.000376 19 20 21 22 23 1 C 0.147203 -0.011444 -0.032719 -0.048662 0.003307 2 C 0.002707 -0.000900 -0.026349 0.190704 -0.020912 3 C -0.006736 0.001527 0.001356 0.000486 -0.000620 4 H -0.001517 0.000668 -0.000363 -0.000182 0.000028 5 H -0.000991 -0.000424 0.000458 0.000115 0.000006 6 H 0.003346 -0.000149 -0.000292 0.000091 -0.000032 7 C -0.040461 0.000649 0.008555 -0.017979 0.001075 8 H -0.000067 -0.000571 0.000371 0.012906 -0.000653 9 H -0.004892 0.003546 -0.000840 -0.000093 0.000043 10 H 0.004217 0.000151 0.000064 0.000694 -0.000071 11 C 0.003303 -0.000405 0.001380 -0.022290 -0.000156 12 H 0.000024 -0.000013 -0.000368 0.004452 -0.000120 13 H -0.000150 0.000022 -0.000168 -0.001378 0.001840 14 H -0.000028 -0.000008 0.000048 0.001487 -0.000579 15 C -0.014888 0.000655 0.007619 -0.036049 -0.004348 16 H 0.007510 -0.000229 0.000233 0.001557 -0.000348 17 H 0.000025 0.000029 -0.000529 -0.003603 0.004586 18 H 0.000365 -0.000036 0.000086 0.005782 0.000376 19 O 7.395500 0.337434 0.307352 -0.059002 0.002106 20 H 0.337434 0.417934 -0.013678 0.001357 0.000099 21 H 0.307352 -0.013678 0.385609 0.100744 -0.005231 22 O -0.059002 0.001357 0.100744 7.918124 0.332396 23 H 0.002106 0.000099 -0.005231 0.332396 0.461018 Mulliken charges: 1 1 C 0.226220 2 C 0.279587 3 C -0.276719 4 H 0.113676 5 H 0.121408 6 H 0.117416 7 C -0.277202 8 H 0.125045 9 H 0.114654 10 H 0.115117 11 C -0.301721 12 H 0.103442 13 H 0.104481 14 H 0.109267 15 C -0.287630 16 H 0.113561 17 H 0.106294 18 H 0.100474 19 O -0.082359 20 H 0.263786 21 H 0.266665 22 O -0.381655 23 H 0.226191 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.226220 2 C 0.279587 3 C 0.075782 7 C 0.077615 11 C 0.015469 15 C 0.032700 19 O 0.448092 22 O -0.155464 Electronic spatial extent (au): = 977.3259 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7389 Y= -0.2058 Z= -1.0900 Tot= 3.9000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1400 YY= -37.4288 ZZ= -46.4120 XY= -3.6235 XZ= 3.9531 YZ= 1.0729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.5203 YY= 2.2314 ZZ= -6.7517 XY= -3.6235 XZ= 3.9531 YZ= 1.0729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.0095 YYY= -4.8372 ZZZ= 12.9268 XYY= 1.4301 XXY= 8.7227 XXZ= -7.7259 XZZ= 0.1949 YZZ= 4.2782 YYZ= -4.7481 XYZ= 1.0146 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.1673 YYYY= -411.1485 ZZZZ= -348.3725 XXXY= 32.1243 XXXZ= 32.5420 YYYX= 36.7896 YYYZ= 28.6097 ZZZX= 6.0336 ZZZY= 6.8736 XXYY= -131.1162 XXZZ= -116.0291 YYZZ= -125.9446 XXYZ= 1.7343 YYXZ= 1.9207 ZZXY= 17.2326 N-N= 4.592807644987D+02 E-N=-1.810940586959D+03 KE= 3.860688544048D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.295 -0.753 110.121 1.700 2.151 106.138 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32813. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004897 0.000015255 -0.000016932 2 6 -0.000002804 -0.000017425 0.000005619 3 6 -0.000012961 0.000178619 0.000352923 4 1 -0.000475850 -0.000765239 0.000159397 5 1 0.000722622 -0.000032720 -0.000138593 6 1 -0.000574763 0.000589489 -0.000385729 7 6 0.000086775 0.000040347 0.000032230 8 1 0.000143707 0.000070646 0.000027188 9 1 0.000090616 0.000046702 0.000008416 10 1 0.000078619 0.000027240 0.000102530 11 6 -0.000003996 -0.000052985 -0.000020902 12 1 0.000028019 -0.000048140 -0.000048944 13 1 -0.000029368 -0.000071636 -0.000012733 14 1 -0.000007125 -0.000081640 -0.000035251 15 6 -0.000000323 0.000004054 0.000025491 16 1 -0.000003418 0.000041989 0.000056431 17 1 -0.000034018 -0.000007612 0.000032113 18 1 0.000028249 0.000009079 0.000001989 19 8 0.000007585 0.000040154 -0.000079434 20 1 0.000055046 0.000060338 -0.000118050 21 1 0.000038566 0.000027449 -0.000054302 22 8 -0.000023430 -0.000044518 0.000023976 23 1 -0.000116646 -0.000029446 0.000082566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000765239 RMS 0.000191043 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt163 Step number 1 out of a maximum of 40 Point Number: 93 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09969 NET REACTION COORDINATE UP TO THIS POINT = 9.28581 # OF POINTS ALONG THE PATH = 163 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506042 0.567170 -0.013726 2 6 0 0.397714 -0.696623 -0.132674 3 6 0 -0.521771 1.214758 1.348464 4 1 0 -1.054188 2.163580 1.315338 5 1 0 -0.983032 0.570199 2.092080 6 1 0 0.504287 1.415674 1.656074 7 6 0 -0.340752 1.556256 -1.147269 8 1 0 -0.315689 1.065515 -2.117145 9 1 0 -1.151383 2.284357 -1.128855 10 1 0 0.588269 2.104957 -1.008511 11 6 0 1.842873 -0.318215 -0.422937 12 1 0 2.242175 0.324474 0.360606 13 1 0 2.448665 -1.222213 -0.454564 14 1 0 1.933446 0.191548 -1.378187 15 6 0 0.299667 -1.607713 1.086230 16 1 0 -0.731615 -1.861357 1.324976 17 1 0 0.845025 -2.529568 0.884902 18 1 0 0.755181 -1.141831 1.957078 19 8 0 -1.903055 -0.092421 -0.208545 20 1 0 -2.560098 0.515906 -0.583893 21 1 0 -1.669566 -0.827942 -0.862819 22 8 0 -0.181054 -1.372046 -1.286760 23 1 0 0.060942 -2.304464 -1.279863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558236 0.000000 3 C 1.508369 2.587006 0.000000 4 H 2.148348 3.519307 1.088499 0.000000 5 H 2.159154 2.908750 1.086822 1.774051 0.000000 6 H 2.128134 2.769977 1.089857 1.761906 1.765516 7 C 1.513450 2.578798 2.525484 2.634818 3.446478 8 H 2.170012 2.748127 3.474937 3.678731 4.290484 9 H 2.146790 3.504044 2.770842 2.449104 3.652547 10 H 2.133519 2.941471 2.753176 2.846292 3.799754 11 C 2.543376 1.521818 3.328575 4.192120 3.885914 12 H 2.784192 2.165179 3.067225 3.893564 3.668834 13 H 3.482316 2.141555 4.244200 5.183255 4.634078 14 H 2.820274 2.167630 3.809157 4.479949 4.548842 15 C 2.566941 1.524934 2.951249 4.013486 2.720359 16 H 2.782220 2.180993 3.083353 4.037854 2.562054 17 H 3.496098 2.143649 4.012854 5.081134 3.795737 18 H 2.897488 2.166346 2.748550 3.822485 2.443493 19 O 1.557132 2.379991 2.457832 2.851725 2.564836 20 H 2.132337 3.228386 2.894335 2.930814 3.106592 21 H 2.005265 2.196362 3.221774 3.751302 3.340293 22 O 2.342391 1.457081 3.708376 4.475928 3.978950 23 H 3.189179 2.003649 4.430867 5.286020 4.552314 6 7 8 9 10 6 H 0.000000 7 C 2.931311 0.000000 8 H 3.877132 1.087251 0.000000 9 H 3.354353 1.089768 1.777829 0.000000 10 H 2.753575 1.087844 1.768233 1.753013 0.000000 11 C 3.020011 2.967577 3.073180 4.029549 2.790822 12 H 2.426769 3.234576 3.637452 4.192359 2.789267 13 H 3.897928 3.997571 3.954684 5.070606 3.852011 14 H 3.570394 2.662278 2.523586 3.736065 2.367973 15 C 3.083417 3.925474 4.217395 4.707479 4.272605 16 H 3.517955 4.236135 4.537374 4.835746 4.787369 17 H 4.034320 4.714842 4.825366 5.587015 5.012959 18 H 2.587350 4.256490 4.755883 4.989662 4.400478 19 O 3.398007 2.457667 2.739215 2.657264 3.416886 20 H 3.900960 2.514998 2.773139 2.325700 3.552125 21 H 4.013013 2.744277 2.644143 3.166338 3.704179 22 O 4.111125 2.935969 2.578637 3.786259 3.571950 23 H 4.759801 3.883825 3.492800 4.748665 4.449124 11 12 13 14 15 11 C 0.000000 12 H 1.089234 0.000000 13 H 1.088667 1.760505 0.000000 14 H 1.086537 1.770984 1.765573 0.000000 15 C 2.514334 2.834292 2.672237 3.461202 0.000000 16 H 3.473396 3.814616 3.699926 4.315560 1.088521 17 H 2.756125 3.220632 2.464754 3.702796 1.089846 18 H 2.743335 2.628673 2.947943 3.780237 1.087620 19 O 3.758846 4.204839 4.502713 4.020875 2.970613 20 H 4.484174 4.898015 5.303347 4.574718 3.934123 21 H 3.576388 4.257529 4.157157 3.779769 2.878318 22 O 2.439884 3.385858 2.762323 2.631405 2.432635 23 H 2.802639 3.789489 2.748383 3.121861 2.478073 16 17 18 19 20 16 H 0.000000 17 H 1.768040 0.000000 18 H 1.768568 1.755975 0.000000 19 O 2.617842 3.832396 3.585723 0.000000 20 H 3.555068 4.798659 4.493963 0.970903 0.000000 21 H 2.595024 3.503317 3.732258 1.011723 1.636085 22 O 2.713616 2.666236 3.384084 2.401099 3.117408 23 H 2.758564 2.313366 3.508770 3.146132 3.912635 21 22 23 21 H 0.000000 22 O 1.640562 0.000000 23 H 2.312726 0.963335 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3508945 1.7426713 1.7309114 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.3121282031 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2757113568 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.95D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000124 -0.000117 0.000031 Rot= 1.000000 -0.000013 0.000273 0.000118 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6160467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 1393. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1433 795. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1393. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 1418 755. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.139713355 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.19507623D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.27000 -19.18143 -10.30128 -10.27911 -10.19621 Alpha occ. eigenvalues -- -10.19485 -10.18630 -10.18429 -1.16570 -1.07346 Alpha occ. eigenvalues -- -0.86590 -0.79200 -0.74263 -0.71718 -0.70088 Alpha occ. eigenvalues -- -0.64047 -0.61300 -0.55241 -0.53105 -0.50872 Alpha occ. eigenvalues -- -0.48928 -0.47047 -0.45762 -0.43521 -0.42971 Alpha occ. eigenvalues -- -0.42314 -0.41609 -0.40634 -0.40102 -0.38974 Alpha occ. eigenvalues -- -0.38111 -0.36473 -0.33516 Alpha virt. eigenvalues -- -0.01603 0.01903 0.02595 0.04655 0.06039 Alpha virt. eigenvalues -- 0.06991 0.07198 0.08189 0.08921 0.09697 Alpha virt. eigenvalues -- 0.09955 0.11508 0.11912 0.12263 0.12400 Alpha virt. eigenvalues -- 0.13836 0.14634 0.15295 0.15751 0.16988 Alpha virt. eigenvalues -- 0.18080 0.19247 0.19959 0.21638 0.23654 Alpha virt. eigenvalues -- 0.24149 0.25210 0.25890 0.28113 0.28307 Alpha virt. eigenvalues -- 0.28840 0.31571 0.32355 0.34763 0.36070 Alpha virt. eigenvalues -- 0.37144 0.37285 0.37944 0.38294 0.39557 Alpha virt. eigenvalues -- 0.40161 0.40627 0.40904 0.41135 0.41700 Alpha virt. eigenvalues -- 0.42400 0.43221 0.43405 0.44086 0.45167 Alpha virt. eigenvalues -- 0.45660 0.45920 0.46564 0.48082 0.48689 Alpha virt. eigenvalues -- 0.49544 0.52117 0.52837 0.54011 0.55435 Alpha virt. eigenvalues -- 0.57021 0.58845 0.60741 0.62970 0.64410 Alpha virt. eigenvalues -- 0.66207 0.67009 0.67705 0.70483 0.71453 Alpha virt. eigenvalues -- 0.74650 0.76391 0.77268 0.79411 0.80817 Alpha virt. eigenvalues -- 0.82965 0.83083 0.85160 0.85491 0.88067 Alpha virt. eigenvalues -- 0.88307 0.89241 0.91357 0.92278 0.94091 Alpha virt. eigenvalues -- 0.94979 0.95440 0.97491 0.98026 0.99683 Alpha virt. eigenvalues -- 1.00824 1.01978 1.02548 1.04028 1.04883 Alpha virt. eigenvalues -- 1.05726 1.07506 1.07919 1.09240 1.10491 Alpha virt. eigenvalues -- 1.11345 1.13272 1.14226 1.15957 1.17655 Alpha virt. eigenvalues -- 1.18561 1.20199 1.21793 1.22895 1.23984 Alpha virt. eigenvalues -- 1.25066 1.26233 1.27141 1.28035 1.29663 Alpha virt. eigenvalues -- 1.30470 1.31079 1.32742 1.33913 1.34840 Alpha virt. eigenvalues -- 1.37116 1.38183 1.40800 1.41270 1.42808 Alpha virt. eigenvalues -- 1.44211 1.45784 1.46306 1.46832 1.48134 Alpha virt. eigenvalues -- 1.49711 1.51100 1.51471 1.52069 1.52369 Alpha virt. eigenvalues -- 1.53224 1.54556 1.56500 1.58331 1.58476 Alpha virt. eigenvalues -- 1.58939 1.60747 1.63245 1.64000 1.66095 Alpha virt. eigenvalues -- 1.66690 1.67783 1.73023 1.74675 1.80625 Alpha virt. eigenvalues -- 1.81548 1.82505 1.84501 1.87657 1.90080 Alpha virt. eigenvalues -- 1.91152 1.92315 1.96907 1.99852 2.01097 Alpha virt. eigenvalues -- 2.02423 2.04107 2.05801 2.07478 2.09225 Alpha virt. eigenvalues -- 2.11742 2.15989 2.19304 2.22356 2.24717 Alpha virt. eigenvalues -- 2.27090 2.28990 2.31318 2.41972 2.42730 Alpha virt. eigenvalues -- 2.43622 2.46196 2.47993 2.48485 2.49807 Alpha virt. eigenvalues -- 2.51681 2.52855 2.54432 2.55595 2.57157 Alpha virt. eigenvalues -- 2.60361 2.63821 2.66180 2.67306 2.69218 Alpha virt. eigenvalues -- 2.71199 2.72797 2.73829 2.76069 2.77055 Alpha virt. eigenvalues -- 2.77994 2.78535 2.78809 2.80187 2.81759 Alpha virt. eigenvalues -- 2.83824 2.84411 2.86447 2.87194 2.88278 Alpha virt. eigenvalues -- 2.88464 2.89958 2.90580 2.93692 2.94661 Alpha virt. eigenvalues -- 2.97207 2.98946 2.99178 3.01535 3.03024 Alpha virt. eigenvalues -- 3.03570 3.05095 3.06271 3.07514 3.09172 Alpha virt. eigenvalues -- 3.09825 3.10157 3.11374 3.12969 3.14295 Alpha virt. eigenvalues -- 3.16979 3.18179 3.19430 3.22246 3.23101 Alpha virt. eigenvalues -- 3.23571 3.25306 3.26078 3.27462 3.30232 Alpha virt. eigenvalues -- 3.30710 3.31423 3.33177 3.35072 3.36037 Alpha virt. eigenvalues -- 3.36420 3.37782 3.39402 3.39557 3.40922 Alpha virt. eigenvalues -- 3.42488 3.43234 3.43719 3.44613 3.46078 Alpha virt. eigenvalues -- 3.46628 3.48243 3.49151 3.51383 3.53189 Alpha virt. eigenvalues -- 3.53966 3.54388 3.55790 3.57384 3.58469 Alpha virt. eigenvalues -- 3.59340 3.62039 3.63677 3.64746 3.66076 Alpha virt. eigenvalues -- 3.68401 3.69910 3.70279 3.70573 3.72059 Alpha virt. eigenvalues -- 3.73468 3.77227 3.78290 3.79328 3.80570 Alpha virt. eigenvalues -- 3.81636 3.83501 3.86175 3.89072 3.89754 Alpha virt. eigenvalues -- 3.90323 3.92318 3.94310 3.95077 3.96401 Alpha virt. eigenvalues -- 3.97721 3.98578 4.00562 4.01784 4.02179 Alpha virt. eigenvalues -- 4.02810 4.03124 4.03967 4.05844 4.07358 Alpha virt. eigenvalues -- 4.08303 4.09741 4.10337 4.12157 4.12652 Alpha virt. eigenvalues -- 4.13838 4.15162 4.16347 4.16836 4.18874 Alpha virt. eigenvalues -- 4.19188 4.21402 4.21788 4.22367 4.23378 Alpha virt. eigenvalues -- 4.24723 4.26464 4.28420 4.30357 4.31901 Alpha virt. eigenvalues -- 4.32413 4.32489 4.34579 4.35287 4.36424 Alpha virt. eigenvalues -- 4.38276 4.40738 4.43233 4.44932 4.46736 Alpha virt. eigenvalues -- 4.48694 4.50191 4.53341 4.54740 4.56168 Alpha virt. eigenvalues -- 4.57569 4.59060 4.59811 4.63024 4.63249 Alpha virt. eigenvalues -- 4.65017 4.66141 4.69139 4.70823 4.71165 Alpha virt. eigenvalues -- 4.72223 4.73304 4.74985 4.75782 4.76798 Alpha virt. eigenvalues -- 4.80096 4.80623 4.82495 4.83464 4.86793 Alpha virt. eigenvalues -- 4.93798 4.96508 4.97813 5.01017 5.05072 Alpha virt. eigenvalues -- 5.07748 5.08727 5.09834 5.11557 5.15861 Alpha virt. eigenvalues -- 5.17121 5.17621 5.21078 5.21719 5.23525 Alpha virt. eigenvalues -- 5.23954 5.25308 5.26960 5.30199 5.32181 Alpha virt. eigenvalues -- 5.33701 5.34600 5.35556 5.37274 5.39038 Alpha virt. eigenvalues -- 5.39378 5.40517 5.41872 5.43987 5.45293 Alpha virt. eigenvalues -- 5.45932 5.49398 5.50830 5.53852 5.58248 Alpha virt. eigenvalues -- 5.60154 5.63306 5.65073 5.65387 5.67050 Alpha virt. eigenvalues -- 5.69505 5.71724 5.72463 5.74264 5.74682 Alpha virt. eigenvalues -- 5.79513 5.90320 6.03535 6.04402 6.36281 Alpha virt. eigenvalues -- 6.49725 6.56095 6.62279 6.66893 6.69059 Alpha virt. eigenvalues -- 6.71023 6.83066 6.89972 6.91676 6.94611 Alpha virt. eigenvalues -- 7.10611 7.23141 7.27170 7.36154 7.42438 Alpha virt. eigenvalues -- 7.50430 7.78287 22.60811 22.69711 23.59680 Alpha virt. eigenvalues -- 23.68315 23.71998 23.83019 44.16982 44.33504 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158517 0.241079 0.293799 -0.025488 -0.014652 -0.052973 2 C 0.241079 4.969739 -0.043349 0.008220 -0.019956 0.007782 3 C 0.293799 -0.043349 4.859379 0.406136 0.406559 0.422145 4 H -0.025488 0.008220 0.406136 0.542601 -0.019609 -0.017756 5 H -0.014652 -0.019956 0.406559 -0.019609 0.534361 -0.014643 6 H -0.052973 0.007782 0.422145 -0.017756 -0.014643 0.544853 7 C 0.312871 -0.033393 -0.054547 -0.009046 0.006974 -0.005653 8 H -0.022609 -0.008599 0.008167 0.000122 -0.000310 -0.000185 9 H -0.032327 0.009712 -0.014542 0.003370 -0.000072 0.000559 10 H -0.032417 -0.014253 0.000085 -0.000532 -0.000116 0.000273 11 C -0.052051 0.322076 -0.003734 -0.000375 0.000611 0.001322 12 H 0.010459 -0.048830 0.000109 -0.000002 0.000079 0.000519 13 H 0.009273 -0.029528 -0.000247 0.000027 -0.000021 -0.000090 14 H -0.017347 -0.024525 0.000606 -0.000024 -0.000036 0.000089 15 C -0.048597 0.328548 0.003067 -0.000006 0.004116 -0.006928 16 H -0.006602 -0.026262 -0.005240 -0.000144 0.000220 0.000794 17 H 0.011259 -0.036366 -0.000198 0.000025 0.000151 -0.000097 18 H -0.015263 -0.027352 0.001739 0.000158 -0.003707 -0.000455 19 O 0.147294 0.002562 -0.006327 -0.001684 -0.000980 0.003359 20 H -0.011370 -0.000861 0.001398 0.000702 -0.000417 -0.000148 21 H -0.032792 -0.026304 0.001310 -0.000356 0.000448 -0.000296 22 O -0.048565 0.190829 0.000435 -0.000184 0.000123 0.000086 23 H 0.003308 -0.020968 -0.000618 0.000028 0.000003 -0.000030 7 8 9 10 11 12 1 C 0.312871 -0.022609 -0.032327 -0.032417 -0.052051 0.010459 2 C -0.033393 -0.008599 0.009712 -0.014253 0.322076 -0.048830 3 C -0.054547 0.008167 -0.014542 0.000085 -0.003734 0.000109 4 H -0.009046 0.000122 0.003370 -0.000532 -0.000375 -0.000002 5 H 0.006974 -0.000310 -0.000072 -0.000116 0.000611 0.000079 6 H -0.005653 -0.000185 0.000559 0.000273 0.001322 0.000519 7 C 4.879110 0.405104 0.418019 0.401708 0.002257 -0.005014 8 H 0.405104 0.517487 -0.018803 -0.014958 -0.003754 0.000710 9 H 0.418019 -0.018803 0.538417 -0.016417 -0.000169 -0.000085 10 H 0.401708 -0.014958 -0.016417 0.558509 0.002823 -0.000135 11 C 0.002257 -0.003754 -0.000169 0.002823 4.878343 0.414538 12 H -0.005014 0.000710 -0.000085 -0.000135 0.414538 0.561008 13 H 0.000402 -0.000213 0.000022 0.000078 0.403189 -0.017252 14 H 0.001765 0.000714 0.000290 -0.004250 0.413544 -0.016136 15 C 0.004175 0.000089 -0.000359 -0.000088 -0.048834 -0.008301 16 H -0.000081 -0.000001 -0.000021 -0.000032 0.008716 -0.000234 17 H -0.000359 -0.000028 0.000016 -0.000003 -0.013291 0.000746 18 H 0.000264 -0.000098 -0.000004 -0.000068 -0.005275 0.000309 19 O -0.040489 -0.000055 -0.004866 0.004218 0.003308 0.000025 20 H 0.000580 -0.000570 0.003557 0.000152 -0.000407 -0.000014 21 H 0.008669 0.000375 -0.000842 0.000060 0.001379 -0.000369 22 O -0.017822 0.012813 -0.000099 0.000690 -0.022210 0.004452 23 H 0.001061 -0.000646 0.000044 -0.000070 -0.000155 -0.000122 13 14 15 16 17 18 1 C 0.009273 -0.017347 -0.048597 -0.006602 0.011259 -0.015263 2 C -0.029528 -0.024525 0.328548 -0.026262 -0.036366 -0.027352 3 C -0.000247 0.000606 0.003067 -0.005240 -0.000198 0.001739 4 H 0.000027 -0.000024 -0.000006 -0.000144 0.000025 0.000158 5 H -0.000021 -0.000036 0.004116 0.000220 0.000151 -0.003707 6 H -0.000090 0.000089 -0.006928 0.000794 -0.000097 -0.000455 7 C 0.000402 0.001765 0.004175 -0.000081 -0.000359 0.000264 8 H -0.000213 0.000714 0.000089 -0.000001 -0.000028 -0.000098 9 H 0.000022 0.000290 -0.000359 -0.000021 0.000016 -0.000004 10 H 0.000078 -0.004250 -0.000088 -0.000032 -0.000003 -0.000068 11 C 0.403189 0.413544 -0.048834 0.008716 -0.013291 -0.005275 12 H -0.017252 -0.016136 -0.008301 -0.000234 0.000746 0.000309 13 H 0.557559 -0.021646 -0.009761 0.000077 0.003414 0.000118 14 H -0.021646 0.549980 0.007474 -0.000352 -0.000061 -0.000260 15 C -0.009761 0.007474 4.882883 0.406362 0.414593 0.406535 16 H 0.000077 -0.000352 0.406362 0.536473 -0.019392 -0.016506 17 H 0.003414 -0.000061 0.414593 -0.019392 0.550675 -0.017845 18 H 0.000118 -0.000260 0.406535 -0.016506 -0.017845 0.570459 19 O -0.000151 -0.000028 -0.014904 0.007543 0.000018 0.000364 20 H 0.000022 -0.000008 0.000659 -0.000230 0.000029 -0.000035 21 H -0.000169 0.000050 0.007650 0.000237 -0.000531 0.000081 22 O -0.001370 0.001458 -0.036044 0.001547 -0.003609 0.005775 23 H 0.001833 -0.000575 -0.004332 -0.000342 0.004597 0.000377 19 20 21 22 23 1 C 0.147294 -0.011370 -0.032792 -0.048565 0.003308 2 C 0.002562 -0.000861 -0.026304 0.190829 -0.020968 3 C -0.006327 0.001398 0.001310 0.000435 -0.000618 4 H -0.001684 0.000702 -0.000356 -0.000184 0.000028 5 H -0.000980 -0.000417 0.000448 0.000123 0.000003 6 H 0.003359 -0.000148 -0.000296 0.000086 -0.000030 7 C -0.040489 0.000580 0.008669 -0.017822 0.001061 8 H -0.000055 -0.000570 0.000375 0.012813 -0.000646 9 H -0.004866 0.003557 -0.000842 -0.000099 0.000044 10 H 0.004218 0.000152 0.000060 0.000690 -0.000070 11 C 0.003308 -0.000407 0.001379 -0.022210 -0.000155 12 H 0.000025 -0.000014 -0.000369 0.004452 -0.000122 13 H -0.000151 0.000022 -0.000169 -0.001370 0.001833 14 H -0.000028 -0.000008 0.000050 0.001458 -0.000575 15 C -0.014904 0.000659 0.007650 -0.036044 -0.004332 16 H 0.007543 -0.000230 0.000237 0.001547 -0.000342 17 H 0.000018 0.000029 -0.000531 -0.003609 0.004597 18 H 0.000364 -0.000035 0.000081 0.005775 0.000377 19 O 7.396277 0.337536 0.307100 -0.059377 0.002123 20 H 0.337536 0.417760 -0.013676 0.001377 0.000100 21 H 0.307100 -0.013676 0.385307 0.101215 -0.005248 22 O -0.059377 0.001377 0.101215 7.916998 0.332562 23 H 0.002123 0.000100 -0.005248 0.332562 0.460766 Mulliken charges: 1 1 C 0.225194 2 C 0.279999 3 C -0.276131 4 H 0.113817 5 H 0.120877 6 H 0.117472 7 C -0.276555 8 H 0.125247 9 H 0.114601 10 H 0.114742 11 C -0.301852 12 H 0.103537 13 H 0.104435 14 H 0.109278 15 C -0.287998 16 H 0.113470 17 H 0.106255 18 H 0.100688 19 O -0.082867 20 H 0.263864 21 H 0.266700 22 O -0.381078 23 H 0.226305 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.225194 2 C 0.279999 3 C 0.076035 7 C 0.078035 11 C 0.015398 15 C 0.032414 19 O 0.447698 22 O -0.154773 Electronic spatial extent (au): = 977.4473 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7331 Y= -0.2054 Z= -1.0945 Tot= 3.8957 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.1821 YY= -37.3989 ZZ= -46.4076 XY= -3.6173 XZ= 3.9784 YZ= 1.0564 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4808 YY= 2.2639 ZZ= -6.7447 XY= -3.6173 XZ= 3.9784 YZ= 1.0564 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.8717 YYY= -4.9138 ZZZ= 12.9206 XYY= 1.3869 XXY= 8.8079 XXZ= -7.7811 XZZ= 0.1594 YZZ= 4.2952 YYZ= -4.7061 XYZ= 1.0069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.5611 YYYY= -411.4150 ZZZZ= -348.2751 XXXY= 32.0871 XXXZ= 32.7738 YYYX= 36.9924 YYYZ= 28.6361 ZZZX= 6.1981 ZZZY= 6.7735 XXYY= -130.9952 XXZZ= -116.0126 YYZZ= -125.9980 XXYZ= 1.7510 YYXZ= 2.0336 ZZXY= 17.2855 N-N= 4.592757113568D+02 E-N=-1.810929363142D+03 KE= 3.860688705876D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.291 -0.761 110.144 1.710 2.154 106.118 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15757 LenP2D= 32814. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009413 0.000016573 -0.000015384 2 6 0.000000763 -0.000014667 0.000003090 3 6 0.000011137 0.000197042 0.000349724 4 1 -0.000327781 -0.000709197 0.000150803 5 1 0.000615368 0.000049207 -0.000160677 6 1 -0.000593961 0.000472423 -0.000327705 7 6 0.000068086 0.000030303 0.000028070 8 1 0.000105580 0.000057037 0.000020551 9 1 0.000078844 0.000041288 0.000010941 10 1 0.000067469 0.000015413 0.000080492 11 6 -0.000001754 -0.000040099 -0.000016299 12 1 0.000025710 -0.000041299 -0.000043586 13 1 -0.000021389 -0.000056770 -0.000007478 14 1 -0.000004287 -0.000069001 -0.000030024 15 6 0.000001503 -0.000001043 0.000019508 16 1 0.000001111 0.000036431 0.000046051 17 1 -0.000030947 -0.000010123 0.000018727 18 1 0.000030710 -0.000001471 -0.000000175 19 8 0.000008976 0.000028417 -0.000064205 20 1 0.000031586 0.000039030 -0.000107146 21 1 0.000038774 0.000019397 -0.000045151 22 8 -0.000013548 -0.000044440 0.000019296 23 1 -0.000101365 -0.000014450 0.000070576 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709197 RMS 0.000169768 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt164 Step number 1 out of a maximum of 40 Point Number: 94 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09964 NET REACTION COORDINATE UP TO THIS POINT = 9.38545 # OF POINTS ALONG THE PATH = 164 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505847 0.567453 -0.013684 2 6 0 0.397684 -0.697030 -0.132159 3 6 0 -0.525204 1.214090 1.348548 4 1 0 -1.082431 2.148768 1.319972 5 1 0 -0.962353 0.558590 2.096996 6 1 0 0.498373 1.442272 1.645362 7 6 0 -0.337266 1.558017 -1.145594 8 1 0 -0.310351 1.068524 -2.116050 9 1 0 -1.147412 2.286667 -1.128148 10 1 0 0.591899 2.105840 -1.004313 11 6 0 1.842900 -0.320358 -0.423993 12 1 0 2.243538 0.322864 0.358414 13 1 0 2.447653 -1.225093 -0.455083 14 1 0 1.933181 0.188015 -1.380007 15 6 0 0.299877 -1.607418 1.087215 16 1 0 -0.731467 -1.859406 1.327584 17 1 0 0.843617 -2.530185 0.885683 18 1 0 0.757323 -1.141675 1.957152 19 8 0 -1.902551 -0.090893 -0.211675 20 1 0 -2.557944 0.517766 -0.589425 21 1 0 -1.667107 -0.827171 -0.865094 22 8 0 -0.182044 -1.373093 -1.285749 23 1 0 0.055931 -2.306546 -1.275949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558628 0.000000 3 C 1.508042 2.587778 0.000000 4 H 2.147474 3.521078 1.088550 0.000000 5 H 2.159501 2.897484 1.086716 1.773936 0.000000 6 H 2.127486 2.783223 1.089897 1.761804 1.765952 7 C 1.513557 2.579232 2.524748 2.642589 3.450214 8 H 2.170077 2.748512 3.474305 3.683650 4.293587 9 H 2.146935 3.504534 2.769763 2.452861 3.663611 10 H 2.133782 2.941845 2.753016 2.864878 3.798394 11 C 2.544244 1.521742 3.332319 4.206609 3.872645 12 H 2.785211 2.165184 3.072553 3.914152 3.654582 13 H 3.482990 2.141379 4.247420 5.195696 4.617659 14 H 2.821288 2.167528 3.813332 4.497594 4.539933 15 C 2.567341 1.524877 2.951264 4.009225 2.702679 16 H 2.782005 2.181043 3.080480 4.023517 2.547941 17 H 3.496467 2.143669 4.013416 5.078471 3.777478 18 H 2.898432 2.166165 2.750436 3.823311 2.422342 19 O 1.556728 2.380086 2.456494 2.834540 2.575997 20 H 2.131912 3.228089 2.893552 2.912577 3.124809 21 H 2.004595 2.194879 3.220388 3.737990 3.345293 22 O 2.342801 1.457366 3.708206 4.472581 3.972812 23 H 3.188852 2.003894 4.429512 5.280577 4.541218 6 7 8 9 10 6 H 0.000000 7 C 2.915669 0.000000 8 H 3.865481 1.087250 0.000000 9 H 3.333761 1.089758 1.777778 0.000000 10 H 2.733102 1.087851 1.768061 1.753065 0.000000 11 C 3.032631 2.966838 3.070594 4.029191 2.790737 12 H 2.440268 3.232367 3.633364 4.191054 2.786385 13 H 3.914895 3.997285 3.952984 5.070500 3.852349 14 H 3.575569 2.662101 2.520018 3.736017 2.370282 15 C 3.106693 3.925732 4.218289 4.708118 4.271775 16 H 3.537593 4.236836 4.539684 4.836687 4.786671 17 H 4.059153 4.715291 4.826257 5.587645 5.012802 18 H 2.615540 4.255995 4.755616 4.990051 4.398181 19 O 3.400532 2.457890 2.739706 2.657620 3.417045 20 H 3.897442 2.514530 2.772290 2.325690 3.551849 21 H 4.017718 2.745228 2.645626 3.167848 3.704733 22 O 4.120759 2.938561 2.582122 3.788220 3.575076 23 H 4.773200 3.886701 3.497289 4.750524 4.453111 11 12 13 14 15 11 C 0.000000 12 H 1.089223 0.000000 13 H 1.088686 1.760572 0.000000 14 H 1.086534 1.771049 1.765515 0.000000 15 C 2.514199 2.834601 2.671666 3.460990 0.000000 16 H 3.473335 3.814741 3.699603 4.315475 1.088552 17 H 2.756294 3.221441 2.464518 3.702582 1.089847 18 H 2.742789 2.628626 2.946702 3.779861 1.087641 19 O 3.758476 4.205503 4.502215 4.019406 2.972820 20 H 4.482996 4.898022 5.302039 4.572085 3.936327 21 H 3.573735 4.255902 4.154239 3.775951 2.879119 22 O 2.439523 3.385704 2.761742 2.630612 2.432718 23 H 2.804287 3.790853 2.750217 3.123736 2.476456 16 17 18 19 20 16 H 0.000000 17 H 1.768081 0.000000 18 H 1.768612 1.755976 0.000000 19 O 2.620762 3.833508 3.589273 0.000000 20 H 3.558354 4.799642 4.497754 0.970928 0.000000 21 H 2.597839 3.502744 3.733878 1.012174 1.636594 22 O 2.714383 2.665701 3.384135 2.399545 3.115303 23 H 2.756503 2.311518 3.507394 3.142841 3.909015 21 22 23 21 H 0.000000 22 O 1.637190 0.000000 23 H 2.307859 0.963360 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3516712 1.7419460 1.7303272 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2989767224 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2625647957 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.96D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000108 -0.000076 0.000040 Rot= 1.000000 -0.000013 0.000279 0.000086 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6151872. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1412. Iteration 1 A*A^-1 deviation from orthogonality is 1.51D-15 for 1282 522. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1412. Iteration 1 A^-1*A deviation from orthogonality is 1.17D-15 for 1183 954. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.139807495 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.20752785D+02 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 7 Len= 274 Number of processors reduced to 108 by ecpmxn. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 1.00D-14. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 66 vectors produced by pass 0 Test12= 1.95D-14 1.39D-09 XBig12= 9.53D-02 5.45D-02. AX will form 66 AO Fock derivatives at one time. 66 vectors produced by pass 1 Test12= 1.95D-14 1.39D-09 XBig12= 8.95D-03 1.18D-02. 66 vectors produced by pass 2 Test12= 1.95D-14 1.39D-09 XBig12= 9.71D-05 1.10D-03. 66 vectors produced by pass 3 Test12= 1.95D-14 1.39D-09 XBig12= 3.94D-07 8.31D-05. 66 vectors produced by pass 4 Test12= 1.95D-14 1.39D-09 XBig12= 7.16D-10 2.17D-06. 42 vectors produced by pass 5 Test12= 1.95D-14 1.39D-09 XBig12= 7.07D-13 7.27D-08. 8 vectors produced by pass 6 Test12= 1.95D-14 1.39D-09 XBig12= 7.30D-16 3.09D-09. InvSVY: IOpt=1 It= 1 EMax= 4.16D-16 Solved reduced A of dimension 380 with 72 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26986 -19.18163 -10.30126 -10.27920 -10.19622 Alpha occ. eigenvalues -- -10.19484 -10.18637 -10.18429 -1.16563 -1.07357 Alpha occ. eigenvalues -- -0.86587 -0.79207 -0.74268 -0.71712 -0.70095 Alpha occ. eigenvalues -- -0.64033 -0.61301 -0.55243 -0.53111 -0.50867 Alpha occ. eigenvalues -- -0.48924 -0.47047 -0.45784 -0.43528 -0.42981 Alpha occ. eigenvalues -- -0.42309 -0.41601 -0.40623 -0.40109 -0.38985 Alpha occ. eigenvalues -- -0.38112 -0.36476 -0.33535 Alpha virt. eigenvalues -- -0.01594 0.01905 0.02589 0.04654 0.06040 Alpha virt. eigenvalues -- 0.06993 0.07185 0.08230 0.08934 0.09694 Alpha virt. eigenvalues -- 0.09956 0.11505 0.11924 0.12278 0.12421 Alpha virt. eigenvalues -- 0.13863 0.14634 0.15264 0.15773 0.16919 Alpha virt. eigenvalues -- 0.18038 0.19181 0.19907 0.21668 0.23687 Alpha virt. eigenvalues -- 0.24149 0.25210 0.25871 0.28112 0.28301 Alpha virt. eigenvalues -- 0.28849 0.31577 0.32350 0.34785 0.36008 Alpha virt. eigenvalues -- 0.37155 0.37283 0.37917 0.38260 0.39613 Alpha virt. eigenvalues -- 0.40185 0.40623 0.40919 0.41121 0.41748 Alpha virt. eigenvalues -- 0.42419 0.43211 0.43403 0.44115 0.45161 Alpha virt. eigenvalues -- 0.45661 0.45890 0.46576 0.48035 0.48635 Alpha virt. eigenvalues -- 0.49522 0.52195 0.52846 0.54046 0.55474 Alpha virt. eigenvalues -- 0.57020 0.58838 0.60791 0.62968 0.64450 Alpha virt. eigenvalues -- 0.66224 0.66996 0.67737 0.70460 0.71332 Alpha virt. eigenvalues -- 0.74735 0.76234 0.77168 0.79408 0.80885 Alpha virt. eigenvalues -- 0.82762 0.83110 0.85168 0.85491 0.88052 Alpha virt. eigenvalues -- 0.88316 0.89251 0.91393 0.92431 0.94102 Alpha virt. eigenvalues -- 0.94950 0.95465 0.97562 0.98065 0.99878 Alpha virt. eigenvalues -- 1.00923 1.02002 1.02464 1.04007 1.04887 Alpha virt. eigenvalues -- 1.05824 1.07415 1.07995 1.09373 1.10429 Alpha virt. eigenvalues -- 1.11346 1.13181 1.14031 1.15834 1.17704 Alpha virt. eigenvalues -- 1.18505 1.20178 1.21851 1.22911 1.23990 Alpha virt. eigenvalues -- 1.25058 1.26242 1.27173 1.28042 1.29756 Alpha virt. eigenvalues -- 1.30431 1.31183 1.32848 1.33895 1.34831 Alpha virt. eigenvalues -- 1.37045 1.38176 1.40799 1.41285 1.42873 Alpha virt. eigenvalues -- 1.44271 1.45864 1.46412 1.46774 1.48119 Alpha virt. eigenvalues -- 1.49769 1.51098 1.51426 1.52088 1.52335 Alpha virt. eigenvalues -- 1.53068 1.54357 1.56644 1.58322 1.58455 Alpha virt. eigenvalues -- 1.58867 1.60731 1.63301 1.64267 1.65932 Alpha virt. eigenvalues -- 1.66608 1.67791 1.73193 1.74647 1.80535 Alpha virt. eigenvalues -- 1.81556 1.82580 1.84532 1.87598 1.90113 Alpha virt. eigenvalues -- 1.91275 1.92397 1.96962 1.99924 2.01225 Alpha virt. eigenvalues -- 2.02247 2.04172 2.05800 2.07407 2.09173 Alpha virt. eigenvalues -- 2.11768 2.15817 2.19333 2.22347 2.24734 Alpha virt. eigenvalues -- 2.27105 2.28870 2.31464 2.41978 2.42618 Alpha virt. eigenvalues -- 2.43651 2.46097 2.47842 2.48585 2.49845 Alpha virt. eigenvalues -- 2.51689 2.52623 2.54427 2.55477 2.56754 Alpha virt. eigenvalues -- 2.60292 2.64043 2.66201 2.67302 2.69151 Alpha virt. eigenvalues -- 2.71246 2.72703 2.73939 2.76221 2.76976 Alpha virt. eigenvalues -- 2.78150 2.78790 2.78846 2.80250 2.81606 Alpha virt. eigenvalues -- 2.83864 2.84355 2.86513 2.87219 2.88288 Alpha virt. eigenvalues -- 2.88508 2.90081 2.90738 2.93764 2.94568 Alpha virt. eigenvalues -- 2.97205 2.98815 2.99116 3.01514 3.03002 Alpha virt. eigenvalues -- 3.03609 3.05346 3.06377 3.07465 3.09204 Alpha virt. eigenvalues -- 3.09970 3.10228 3.11352 3.12935 3.14449 Alpha virt. eigenvalues -- 3.16893 3.18325 3.19487 3.22272 3.23099 Alpha virt. eigenvalues -- 3.23594 3.25347 3.26034 3.27392 3.30115 Alpha virt. eigenvalues -- 3.30860 3.31501 3.33189 3.34830 3.35855 Alpha virt. eigenvalues -- 3.36433 3.37698 3.39283 3.39571 3.40889 Alpha virt. eigenvalues -- 3.42591 3.43212 3.43707 3.44500 3.45889 Alpha virt. eigenvalues -- 3.46833 3.48164 3.49119 3.51238 3.53334 Alpha virt. eigenvalues -- 3.53933 3.54353 3.55756 3.57375 3.58509 Alpha virt. eigenvalues -- 3.59335 3.62051 3.63695 3.64931 3.66061 Alpha virt. eigenvalues -- 3.68527 3.69949 3.70369 3.70594 3.71803 Alpha virt. eigenvalues -- 3.73474 3.77275 3.78392 3.79323 3.80579 Alpha virt. eigenvalues -- 3.81578 3.83680 3.86145 3.88967 3.89893 Alpha virt. eigenvalues -- 3.90236 3.92364 3.94324 3.95025 3.96452 Alpha virt. eigenvalues -- 3.97614 3.98599 4.00647 4.01730 4.02358 Alpha virt. eigenvalues -- 4.02765 4.03088 4.03875 4.05878 4.07435 Alpha virt. eigenvalues -- 4.08232 4.09692 4.10302 4.11959 4.12553 Alpha virt. eigenvalues -- 4.13833 4.14963 4.16368 4.16878 4.18841 Alpha virt. eigenvalues -- 4.19308 4.21473 4.21806 4.22362 4.23399 Alpha virt. eigenvalues -- 4.24845 4.26416 4.28410 4.30439 4.32065 Alpha virt. eigenvalues -- 4.32298 4.32432 4.34472 4.35353 4.36621 Alpha virt. eigenvalues -- 4.38348 4.40919 4.43230 4.44733 4.46951 Alpha virt. eigenvalues -- 4.48778 4.50092 4.53306 4.54874 4.56234 Alpha virt. eigenvalues -- 4.57542 4.59281 4.59851 4.62954 4.63212 Alpha virt. eigenvalues -- 4.65026 4.66154 4.68986 4.70945 4.71334 Alpha virt. eigenvalues -- 4.72095 4.73218 4.74909 4.75678 4.76702 Alpha virt. eigenvalues -- 4.80113 4.80570 4.82482 4.83433 4.86804 Alpha virt. eigenvalues -- 4.93657 4.96423 4.97855 5.00972 5.05114 Alpha virt. eigenvalues -- 5.07777 5.08678 5.09866 5.11820 5.15977 Alpha virt. eigenvalues -- 5.17272 5.17606 5.20992 5.21830 5.23493 Alpha virt. eigenvalues -- 5.24004 5.25319 5.26965 5.30229 5.32019 Alpha virt. eigenvalues -- 5.33676 5.34704 5.35527 5.37343 5.39054 Alpha virt. eigenvalues -- 5.39476 5.40549 5.41932 5.43941 5.45467 Alpha virt. eigenvalues -- 5.45964 5.49657 5.50845 5.53847 5.58361 Alpha virt. eigenvalues -- 5.60290 5.63364 5.65091 5.65396 5.67014 Alpha virt. eigenvalues -- 5.69557 5.71688 5.72533 5.74382 5.74727 Alpha virt. eigenvalues -- 5.79436 5.90269 6.03494 6.04453 6.36266 Alpha virt. eigenvalues -- 6.49741 6.56082 6.62253 6.66823 6.69076 Alpha virt. eigenvalues -- 6.71073 6.83142 6.89987 6.91794 6.94755 Alpha virt. eigenvalues -- 7.10724 7.23159 7.27228 7.36108 7.42409 Alpha virt. eigenvalues -- 7.50488 7.78258 22.60864 22.69493 23.59856 Alpha virt. eigenvalues -- 23.68548 23.72035 23.83020 44.17133 44.33515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158005 0.240481 0.295525 -0.025001 -0.014749 -0.052300 2 C 0.240481 4.971657 -0.044031 0.008303 -0.020367 0.007220 3 C 0.295525 -0.044031 4.857523 0.405649 0.407473 0.421833 4 H -0.025001 0.008303 0.405649 0.542312 -0.019714 -0.017537 5 H -0.014749 -0.020367 0.407473 -0.019714 0.534905 -0.014825 6 H -0.052300 0.007220 0.421833 -0.017537 -0.014825 0.544829 7 C 0.312880 -0.033435 -0.055264 -0.009089 0.007001 -0.005926 8 H -0.022683 -0.008522 0.008209 0.000107 -0.000307 -0.000179 9 H -0.032616 0.009718 -0.014527 0.003391 -0.000076 0.000569 10 H -0.032002 -0.014324 -0.000096 -0.000449 -0.000119 0.000298 11 C -0.052116 0.321953 -0.003481 -0.000368 0.000587 0.001414 12 H 0.010507 -0.048868 0.000255 -0.000005 0.000077 0.000455 13 H 0.009292 -0.029580 -0.000265 0.000026 -0.000023 -0.000088 14 H -0.017432 -0.024361 0.000593 -0.000024 -0.000036 0.000085 15 C -0.049268 0.328602 0.003464 0.000012 0.004106 -0.006577 16 H -0.006617 -0.026098 -0.005274 -0.000147 0.000213 0.000771 17 H 0.011288 -0.036484 -0.000198 0.000025 0.000164 -0.000096 18 H -0.015177 -0.027575 0.001677 0.000156 -0.003871 -0.000411 19 O 0.147404 0.002375 -0.005941 -0.001848 -0.000967 0.003372 20 H -0.011309 -0.000819 0.001272 0.000735 -0.000409 -0.000147 21 H -0.032848 -0.026287 0.001267 -0.000347 0.000437 -0.000300 22 O -0.048501 0.191045 0.000383 -0.000186 0.000131 0.000083 23 H 0.003310 -0.021037 -0.000614 0.000028 0.000001 -0.000028 7 8 9 10 11 12 1 C 0.312880 -0.022683 -0.032616 -0.032002 -0.052116 0.010507 2 C -0.033435 -0.008522 0.009718 -0.014324 0.321953 -0.048868 3 C -0.055264 0.008209 -0.014527 -0.000096 -0.003481 0.000255 4 H -0.009089 0.000107 0.003391 -0.000449 -0.000368 -0.000005 5 H 0.007001 -0.000307 -0.000076 -0.000119 0.000587 0.000077 6 H -0.005926 -0.000179 0.000569 0.000298 0.001414 0.000455 7 C 4.879311 0.405157 0.418393 0.401396 0.002245 -0.005097 8 H 0.405157 0.517345 -0.018787 -0.014988 -0.003813 0.000719 9 H 0.418393 -0.018787 0.538203 -0.016375 -0.000173 -0.000085 10 H 0.401396 -0.014988 -0.016375 0.558878 0.002874 -0.000135 11 C 0.002245 -0.003813 -0.000173 0.002874 4.878300 0.414581 12 H -0.005097 0.000719 -0.000085 -0.000135 0.414581 0.560828 13 H 0.000400 -0.000211 0.000022 0.000077 0.403188 -0.017225 14 H 0.001824 0.000706 0.000289 -0.004258 0.413471 -0.016137 15 C 0.004157 0.000076 -0.000357 -0.000080 -0.048852 -0.008352 16 H -0.000081 -0.000001 -0.000021 -0.000033 0.008715 -0.000233 17 H -0.000352 -0.000028 0.000016 -0.000003 -0.013298 0.000750 18 H 0.000243 -0.000097 -0.000003 -0.000068 -0.005234 0.000322 19 O -0.040515 -0.000045 -0.004840 0.004221 0.003312 0.000026 20 H 0.000512 -0.000567 0.003562 0.000152 -0.000409 -0.000014 21 H 0.008781 0.000380 -0.000843 0.000057 0.001378 -0.000369 22 O -0.017653 0.012709 -0.000104 0.000686 -0.022138 0.004451 23 H 0.001047 -0.000640 0.000044 -0.000070 -0.000148 -0.000124 13 14 15 16 17 18 1 C 0.009292 -0.017432 -0.049268 -0.006617 0.011288 -0.015177 2 C -0.029580 -0.024361 0.328602 -0.026098 -0.036484 -0.027575 3 C -0.000265 0.000593 0.003464 -0.005274 -0.000198 0.001677 4 H 0.000026 -0.000024 0.000012 -0.000147 0.000025 0.000156 5 H -0.000023 -0.000036 0.004106 0.000213 0.000164 -0.003871 6 H -0.000088 0.000085 -0.006577 0.000771 -0.000096 -0.000411 7 C 0.000400 0.001824 0.004157 -0.000081 -0.000352 0.000243 8 H -0.000211 0.000706 0.000076 -0.000001 -0.000028 -0.000097 9 H 0.000022 0.000289 -0.000357 -0.000021 0.000016 -0.000003 10 H 0.000077 -0.004258 -0.000080 -0.000033 -0.000003 -0.000068 11 C 0.403188 0.413471 -0.048852 0.008715 -0.013298 -0.005234 12 H -0.017225 -0.016137 -0.008352 -0.000233 0.000750 0.000322 13 H 0.557596 -0.021644 -0.009724 0.000076 0.003410 0.000112 14 H -0.021644 0.549955 0.007471 -0.000352 -0.000062 -0.000258 15 C -0.009724 0.007471 4.882989 0.406221 0.414655 0.406761 16 H 0.000076 -0.000352 0.406221 0.536648 -0.019408 -0.016581 17 H 0.003410 -0.000062 0.414655 -0.019408 0.550704 -0.017806 18 H 0.000112 -0.000258 0.406761 -0.016581 -0.017806 0.570385 19 O -0.000152 -0.000028 -0.014907 0.007572 0.000012 0.000362 20 H 0.000022 -0.000008 0.000663 -0.000230 0.000029 -0.000034 21 H -0.000170 0.000052 0.007686 0.000239 -0.000534 0.000077 22 O -0.001361 0.001428 -0.036066 0.001535 -0.003621 0.005767 23 H 0.001825 -0.000571 -0.004315 -0.000337 0.004612 0.000377 19 20 21 22 23 1 C 0.147404 -0.011309 -0.032848 -0.048501 0.003310 2 C 0.002375 -0.000819 -0.026287 0.191045 -0.021037 3 C -0.005941 0.001272 0.001267 0.000383 -0.000614 4 H -0.001848 0.000735 -0.000347 -0.000186 0.000028 5 H -0.000967 -0.000409 0.000437 0.000131 0.000001 6 H 0.003372 -0.000147 -0.000300 0.000083 -0.000028 7 C -0.040515 0.000512 0.008781 -0.017653 0.001047 8 H -0.000045 -0.000567 0.000380 0.012709 -0.000640 9 H -0.004840 0.003562 -0.000843 -0.000104 0.000044 10 H 0.004221 0.000152 0.000057 0.000686 -0.000070 11 C 0.003312 -0.000409 0.001378 -0.022138 -0.000148 12 H 0.000026 -0.000014 -0.000369 0.004451 -0.000124 13 H -0.000152 0.000022 -0.000170 -0.001361 0.001825 14 H -0.000028 -0.000008 0.000052 0.001428 -0.000571 15 C -0.014907 0.000663 0.007686 -0.036066 -0.004315 16 H 0.007572 -0.000230 0.000239 0.001535 -0.000337 17 H 0.000012 0.000029 -0.000534 -0.003621 0.004612 18 H 0.000362 -0.000034 0.000077 0.005767 0.000377 19 O 7.397338 0.337629 0.306796 -0.059809 0.002142 20 H 0.337629 0.417569 -0.013662 0.001398 0.000100 21 H 0.306796 -0.013662 0.384976 0.101775 -0.005267 22 O -0.059809 0.001398 0.101775 7.915675 0.332757 23 H 0.002142 0.000100 -0.005267 0.332757 0.460483 Mulliken charges: 1 1 C 0.223930 2 C 0.280435 3 C -0.275430 4 H 0.113968 5 H 0.120367 6 H 0.117483 7 C -0.275933 8 H 0.125461 9 H 0.114602 10 H 0.114360 11 C -0.301987 12 H 0.103673 13 H 0.104395 14 H 0.109296 15 C -0.288366 16 H 0.113422 17 H 0.106226 18 H 0.100878 19 O -0.083509 20 H 0.263965 21 H 0.266726 22 O -0.380384 23 H 0.226425 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.223930 2 C 0.280435 3 C 0.076388 7 C 0.078490 11 C 0.015376 15 C 0.032159 19 O 0.447182 22 O -0.153959 APT charges: 1 1 C 0.216745 2 C 0.204083 3 C -1.045136 4 H 0.480170 5 H 0.350413 6 H 0.285067 7 C -1.087874 8 H 0.344471 9 H 0.468280 10 H 0.319586 11 C -1.049309 12 H 0.278989 13 H 0.462317 14 H 0.327457 15 C -1.082183 16 H 0.326641 17 H 0.457425 18 H 0.304213 19 O -0.599187 20 H 0.736776 21 H 0.394544 22 O -0.758850 23 H 0.665361 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.216745 2 C 0.204083 3 C 0.070514 7 C 0.044464 11 C 0.019454 15 C 0.006095 19 O 0.532133 22 O -0.093489 Electronic spatial extent (au): = 977.6121 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7265 Y= -0.2067 Z= -1.0991 Tot= 3.8907 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2260 YY= -37.3671 ZZ= -46.4014 XY= -3.6085 XZ= 4.0050 YZ= 1.0401 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.4388 YY= 2.2978 ZZ= -6.7366 XY= -3.6085 XZ= 4.0050 YZ= 1.0401 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.7307 YYY= -4.9995 ZZZ= 12.9158 XYY= 1.3457 XXY= 8.8867 XXZ= -7.8384 XZZ= 0.1190 YZZ= 4.3153 YYZ= -4.6600 XYZ= 0.9938 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -317.9724 YYYY= -411.6848 ZZZZ= -348.1714 XXXY= 32.0653 XXXZ= 33.0104 YYYX= 37.2326 YYYZ= 28.6528 ZZZX= 6.3757 ZZZY= 6.6611 XXYY= -130.8999 XXZZ= -115.9887 YYZZ= -126.0564 XXYZ= 1.7647 YYXZ= 2.1541 ZZXY= 17.3354 N-N= 4.592625647957D+02 E-N=-1.810902085469D+03 KE= 3.860686946438D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.288 -0.768 110.168 1.720 2.157 106.099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 8 Len= 415 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007398 0.000017305 -0.000014523 2 6 0.000003063 -0.000010699 0.000001057 3 6 0.000036382 0.000200594 0.000344291 4 1 -0.000189520 -0.000633193 0.000139113 5 1 0.000500175 0.000122643 -0.000182821 6 1 -0.000591659 0.000347152 -0.000275714 7 6 0.000050908 0.000020226 0.000024045 8 1 0.000070547 0.000042398 0.000013758 9 1 0.000068147 0.000036478 0.000006610 10 1 0.000057231 0.000001478 0.000063362 11 6 -0.000000277 -0.000029297 -0.000012167 12 1 0.000018643 -0.000030972 -0.000032366 13 1 -0.000015834 -0.000041049 -0.000003459 14 1 -0.000002732 -0.000053388 -0.000023165 15 6 0.000002055 -0.000003673 0.000015351 16 1 0.000005484 0.000031196 0.000036695 17 1 -0.000027533 -0.000008972 0.000008690 18 1 0.000032500 -0.000013027 -0.000001437 19 8 0.000006115 0.000018541 -0.000052311 20 1 0.000020928 0.000019071 -0.000092327 21 1 0.000036650 0.000010443 -0.000034161 22 8 -0.000005244 -0.000046372 0.000014976 23 1 -0.000083427 0.000003117 0.000056504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000633193 RMS 0.000148771 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt165 Step number 1 out of a maximum of 40 Point Number: 95 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09956 NET REACTION COORDINATE UP TO THIS POINT = 9.48501 # OF POINTS ALONG THE PATH = 165 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505759 0.567803 -0.013580 2 6 0 0.397715 -0.697315 -0.131571 3 6 0 -0.528674 1.213798 1.348641 4 1 0 -1.110146 2.133414 1.324963 5 1 0 -0.941336 0.548544 2.101773 6 1 0 0.491111 1.469429 1.634575 7 6 0 -0.333928 1.559578 -1.144042 8 1 0 -0.305874 1.071180 -2.115025 9 1 0 -1.143081 2.289312 -1.127408 10 1 0 0.595817 2.105871 -1.000609 11 6 0 1.842982 -0.322255 -0.424753 12 1 0 2.244735 0.321483 0.356636 13 1 0 2.446788 -1.227663 -0.455226 14 1 0 1.933092 0.184765 -1.381495 15 6 0 0.300095 -1.607326 1.088044 16 1 0 -0.731324 -1.857395 1.330164 17 1 0 0.841847 -2.531114 0.885828 18 1 0 0.759868 -1.142310 1.957161 19 8 0 -1.902048 -0.089666 -0.214712 20 1 0 -2.555957 0.518922 -0.595226 21 1 0 -1.664272 -0.826755 -0.867143 22 8 0 -0.182828 -1.373941 -1.284808 23 1 0 0.051175 -2.308360 -1.272184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559074 0.000000 3 C 1.507807 2.588741 0.000000 4 H 2.146653 3.522522 1.088284 0.000000 5 H 2.159819 2.886703 1.086307 1.773060 0.000000 6 H 2.126757 2.796923 1.089526 1.760897 1.765845 7 C 1.513634 2.579528 2.524076 2.650998 3.453470 8 H 2.170118 2.748945 3.473753 3.688998 4.296318 9 H 2.147181 3.505094 2.768582 2.457542 3.674042 10 H 2.133858 2.941484 2.753044 2.884329 3.796431 11 C 2.545162 1.521651 3.336036 4.220519 3.859281 12 H 2.786208 2.165128 3.077677 3.933952 3.639796 13 H 3.483717 2.141197 4.250652 5.207465 4.601363 14 H 2.822394 2.167432 3.817440 4.514803 4.530765 15 C 2.567910 1.524831 2.951866 4.004753 2.686368 16 H 2.781747 2.181097 3.077928 4.008751 2.535356 17 H 3.496894 2.143635 4.014585 5.075523 3.760660 18 H 2.900021 2.166098 2.753522 3.824525 2.402914 19 O 1.556388 2.380138 2.455453 2.817763 2.587737 20 H 2.131669 3.227752 2.893329 2.895528 3.143515 21 H 2.003874 2.193082 3.219183 3.724913 3.350902 22 O 2.343219 1.457672 3.708242 4.469045 3.967395 23 H 3.188507 2.004134 4.428380 5.274770 4.531067 6 7 8 9 10 6 H 0.000000 7 C 2.899919 0.000000 8 H 3.853996 1.087256 0.000000 9 H 3.312302 1.089733 1.777681 0.000000 10 H 2.712972 1.087858 1.767924 1.753139 0.000000 11 C 3.046066 2.966076 3.068593 4.028720 2.789772 12 H 2.454813 3.230234 3.629980 4.189515 2.782999 13 H 3.932715 3.996944 3.951805 5.070316 3.851751 14 H 3.581390 2.661930 2.517293 3.735843 2.371503 15 C 3.130752 3.926000 4.219152 4.709010 4.270569 16 H 3.557355 4.237372 4.541683 4.837808 4.785529 17 H 4.085093 4.715568 4.826893 5.588342 5.012066 18 H 2.645273 4.256060 4.755843 4.991173 4.396135 19 O 3.402624 2.458183 2.739804 2.658681 3.417214 20 H 3.893598 2.514275 2.770857 2.326740 3.551961 21 H 4.022030 2.746101 2.646622 3.170055 3.704877 22 O 4.130587 2.940779 2.585153 3.790289 3.577171 23 H 4.786908 3.889173 3.501308 4.752452 4.455988 11 12 13 14 15 11 C 0.000000 12 H 1.089208 0.000000 13 H 1.088703 1.760624 0.000000 14 H 1.086529 1.771133 1.765449 0.000000 15 C 2.514053 2.834941 2.670977 3.460765 0.000000 16 H 3.473246 3.814734 3.699267 4.315395 1.088569 17 H 2.756619 3.222646 2.464396 3.702373 1.089849 18 H 2.742105 2.628536 2.944927 3.779446 1.087656 19 O 3.758120 4.206102 4.501695 4.018084 2.974878 20 H 4.481886 4.898129 5.300719 4.569622 3.938447 21 H 3.570863 4.253989 4.151051 3.772103 2.879372 22 O 2.439189 3.385537 2.761247 2.629835 2.432716 23 H 2.805944 3.792207 2.752143 3.125578 2.474689 16 17 18 19 20 16 H 0.000000 17 H 1.768106 0.000000 18 H 1.768651 1.755919 0.000000 19 O 2.623376 3.834164 3.593172 0.000000 20 H 3.561362 4.800137 4.502118 0.970962 0.000000 21 H 2.600148 3.501197 3.735334 1.012671 1.637036 22 O 2.715263 2.664708 3.384183 2.397955 3.112908 23 H 2.754613 2.309069 3.505794 3.139416 3.904988 21 22 23 21 H 0.000000 22 O 1.633565 0.000000 23 H 2.302601 0.963356 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3523610 1.7412447 1.7296709 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2847913411 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2483854021 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.97D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000112 -0.000019 0.000074 Rot= 1.000000 -0.000008 0.000296 0.000048 Ang= -0.03 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6177675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1434. Iteration 1 A*A^-1 deviation from orthogonality is 1.90D-15 for 1432 815. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1434. Iteration 1 A^-1*A deviation from orthogonality is 2.48D-15 for 1434 852. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -388.139879171 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.21684459D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26970 -19.18184 -10.30126 -10.27931 -10.19622 Alpha occ. eigenvalues -- -10.19473 -10.18645 -10.18430 -1.16553 -1.07369 Alpha occ. eigenvalues -- -0.86585 -0.79216 -0.74274 -0.71708 -0.70102 Alpha occ. eigenvalues -- -0.64017 -0.61303 -0.55247 -0.53118 -0.50862 Alpha occ. eigenvalues -- -0.48922 -0.47048 -0.45808 -0.43537 -0.42994 Alpha occ. eigenvalues -- -0.42305 -0.41594 -0.40615 -0.40117 -0.38996 Alpha occ. eigenvalues -- -0.38114 -0.36480 -0.33556 Alpha virt. eigenvalues -- -0.01585 0.01906 0.02584 0.04654 0.06041 Alpha virt. eigenvalues -- 0.06994 0.07175 0.08271 0.08946 0.09692 Alpha virt. eigenvalues -- 0.09958 0.11498 0.11937 0.12282 0.12461 Alpha virt. eigenvalues -- 0.13891 0.14631 0.15230 0.15796 0.16847 Alpha virt. eigenvalues -- 0.17996 0.19115 0.19865 0.21698 0.23717 Alpha virt. eigenvalues -- 0.24151 0.25215 0.25850 0.28098 0.28307 Alpha virt. eigenvalues -- 0.28859 0.31579 0.32341 0.34802 0.35945 Alpha virt. eigenvalues -- 0.37128 0.37319 0.37890 0.38223 0.39663 Alpha virt. eigenvalues -- 0.40204 0.40609 0.40948 0.41114 0.41793 Alpha virt. eigenvalues -- 0.42452 0.43200 0.43402 0.44145 0.45154 Alpha virt. eigenvalues -- 0.45664 0.45863 0.46590 0.47990 0.48580 Alpha virt. eigenvalues -- 0.49506 0.52266 0.52863 0.54083 0.55514 Alpha virt. eigenvalues -- 0.57038 0.58826 0.60837 0.62953 0.64527 Alpha virt. eigenvalues -- 0.66244 0.66980 0.67767 0.70424 0.71211 Alpha virt. eigenvalues -- 0.74830 0.76049 0.77082 0.79423 0.80951 Alpha virt. eigenvalues -- 0.82524 0.83151 0.85163 0.85512 0.88028 Alpha virt. eigenvalues -- 0.88300 0.89311 0.91427 0.92593 0.94106 Alpha virt. eigenvalues -- 0.94927 0.95501 0.97620 0.98105 1.00068 Alpha virt. eigenvalues -- 1.01022 1.02025 1.02372 1.03947 1.04868 Alpha virt. eigenvalues -- 1.05983 1.07303 1.08073 1.09511 1.10362 Alpha virt. eigenvalues -- 1.11352 1.13065 1.13851 1.15705 1.17775 Alpha virt. eigenvalues -- 1.18451 1.20162 1.21909 1.22917 1.24005 Alpha virt. eigenvalues -- 1.25058 1.26240 1.27195 1.28039 1.29851 Alpha virt. eigenvalues -- 1.30372 1.31305 1.32969 1.33879 1.34819 Alpha virt. eigenvalues -- 1.36986 1.38181 1.40794 1.41312 1.42946 Alpha virt. eigenvalues -- 1.44341 1.45899 1.46499 1.46758 1.48123 Alpha virt. eigenvalues -- 1.49775 1.51077 1.51418 1.52121 1.52302 Alpha virt. eigenvalues -- 1.52918 1.54195 1.56812 1.58225 1.58412 Alpha virt. eigenvalues -- 1.58923 1.60709 1.63367 1.64514 1.65738 Alpha virt. eigenvalues -- 1.66569 1.67823 1.73335 1.74639 1.80429 Alpha virt. eigenvalues -- 1.81553 1.82642 1.84564 1.87529 1.90142 Alpha virt. eigenvalues -- 1.91410 1.92470 1.97001 1.99983 2.01344 Alpha virt. eigenvalues -- 2.02073 2.04236 2.05799 2.07348 2.09134 Alpha virt. eigenvalues -- 2.11795 2.15639 2.19356 2.22332 2.24741 Alpha virt. eigenvalues -- 2.27108 2.28740 2.31598 2.41962 2.42520 Alpha virt. eigenvalues -- 2.43689 2.45986 2.47697 2.48684 2.49891 Alpha virt. eigenvalues -- 2.51661 2.52449 2.54411 2.55327 2.56360 Alpha virt. eigenvalues -- 2.60240 2.64298 2.66231 2.67310 2.69103 Alpha virt. eigenvalues -- 2.71231 2.72610 2.74034 2.76315 2.76956 Alpha virt. eigenvalues -- 2.78258 2.78840 2.79151 2.80359 2.81476 Alpha virt. eigenvalues -- 2.83904 2.84284 2.86592 2.87250 2.88277 Alpha virt. eigenvalues -- 2.88551 2.90194 2.90939 2.93824 2.94494 Alpha virt. eigenvalues -- 2.97183 2.98653 2.99093 3.01491 3.02965 Alpha virt. eigenvalues -- 3.03664 3.05555 3.06497 3.07424 3.09229 Alpha virt. eigenvalues -- 3.10114 3.10309 3.11365 3.12906 3.14585 Alpha virt. eigenvalues -- 3.16830 3.18470 3.19550 3.22294 3.23083 Alpha virt. eigenvalues -- 3.23660 3.25386 3.25984 3.27326 3.29999 Alpha virt. eigenvalues -- 3.31005 3.31605 3.33199 3.34538 3.35663 Alpha virt. eigenvalues -- 3.36434 3.37631 3.39120 3.39634 3.40869 Alpha virt. eigenvalues -- 3.42732 3.43153 3.43688 3.44400 3.45743 Alpha virt. eigenvalues -- 3.47036 3.48080 3.49053 3.51112 3.53293 Alpha virt. eigenvalues -- 3.53985 3.54421 3.55716 3.57362 3.58570 Alpha virt. eigenvalues -- 3.59307 3.62066 3.63691 3.65080 3.66079 Alpha virt. eigenvalues -- 3.68638 3.69967 3.70413 3.70674 3.71617 Alpha virt. eigenvalues -- 3.73490 3.77326 3.78458 3.79345 3.80608 Alpha virt. eigenvalues -- 3.81522 3.83882 3.86114 3.88836 3.90041 Alpha virt. eigenvalues -- 3.90173 3.92418 3.94326 3.94972 3.96492 Alpha virt. eigenvalues -- 3.97529 3.98638 4.00702 4.01641 4.02530 Alpha virt. eigenvalues -- 4.02720 4.03108 4.03813 4.05908 4.07531 Alpha virt. eigenvalues -- 4.08171 4.09644 4.10301 4.11774 4.12473 Alpha virt. eigenvalues -- 4.13828 4.14789 4.16407 4.16945 4.18787 Alpha virt. eigenvalues -- 4.19487 4.21492 4.21817 4.22371 4.23452 Alpha virt. eigenvalues -- 4.24951 4.26401 4.28401 4.30496 4.32050 Alpha virt. eigenvalues -- 4.32385 4.32408 4.34359 4.35417 4.36856 Alpha virt. eigenvalues -- 4.38407 4.41159 4.43228 4.44534 4.47162 Alpha virt. eigenvalues -- 4.48892 4.50058 4.53290 4.54994 4.56356 Alpha virt. eigenvalues -- 4.57508 4.59494 4.59939 4.62875 4.63187 Alpha virt. eigenvalues -- 4.65025 4.66177 4.68826 4.71095 4.71493 Alpha virt. eigenvalues -- 4.71991 4.73135 4.74822 4.75588 4.76633 Alpha virt. eigenvalues -- 4.80060 4.80626 4.82469 4.83396 4.86819 Alpha virt. eigenvalues -- 4.93549 4.96348 4.97895 5.00917 5.05161 Alpha virt. eigenvalues -- 5.07798 5.08640 5.09894 5.12108 5.16081 Alpha virt. eigenvalues -- 5.17442 5.17624 5.20964 5.21961 5.23486 Alpha virt. eigenvalues -- 5.24076 5.25398 5.26978 5.30268 5.31917 Alpha virt. eigenvalues -- 5.33667 5.34808 5.35516 5.37426 5.39068 Alpha virt. eigenvalues -- 5.39646 5.40585 5.41981 5.43902 5.45655 Alpha virt. eigenvalues -- 5.46045 5.49972 5.50924 5.53840 5.58497 Alpha virt. eigenvalues -- 5.60445 5.63436 5.65118 5.65426 5.67049 Alpha virt. eigenvalues -- 5.69598 5.71684 5.72635 5.74469 5.74831 Alpha virt. eigenvalues -- 5.79369 5.90233 6.03454 6.04520 6.36243 Alpha virt. eigenvalues -- 6.49757 6.56074 6.62212 6.66758 6.69090 Alpha virt. eigenvalues -- 6.71119 6.83218 6.89995 6.91923 6.94904 Alpha virt. eigenvalues -- 7.10853 7.23177 7.27311 7.36069 7.42374 Alpha virt. eigenvalues -- 7.50563 7.78218 22.60913 22.69268 23.60097 Alpha virt. eigenvalues -- 23.68809 23.72117 23.83028 44.17265 44.33528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.157356 0.240039 0.297195 -0.024485 -0.014896 -0.051589 2 C 0.240039 4.973407 -0.044701 0.008373 -0.020696 0.006639 3 C 0.297195 -0.044701 4.855696 0.405200 0.408422 0.421552 4 H -0.024485 0.008373 0.405200 0.541902 -0.019805 -0.017312 5 H -0.014896 -0.020696 0.408422 -0.019805 0.535312 -0.015002 6 H -0.051589 0.006639 0.421552 -0.017312 -0.015002 0.544723 7 C 0.312907 -0.033482 -0.055967 -0.009130 0.007024 -0.006190 8 H -0.022741 -0.008477 0.008254 0.000092 -0.000305 -0.000172 9 H -0.032857 0.009720 -0.014505 0.003404 -0.000078 0.000576 10 H -0.031631 -0.014397 -0.000291 -0.000366 -0.000123 0.000322 11 C -0.052174 0.321771 -0.003218 -0.000359 0.000559 0.001495 12 H 0.010564 -0.048938 0.000403 -0.000007 0.000075 0.000385 13 H 0.009306 -0.029626 -0.000283 0.000026 -0.000024 -0.000086 14 H -0.017521 -0.024191 0.000580 -0.000023 -0.000035 0.000082 15 C -0.049872 0.328690 0.003827 0.000030 0.004069 -0.006212 16 H -0.006647 -0.025921 -0.005282 -0.000149 0.000205 0.000747 17 H 0.011314 -0.036604 -0.000199 0.000025 0.000177 -0.000094 18 H -0.015045 -0.027820 0.001583 0.000153 -0.004015 -0.000367 19 O 0.147532 0.002144 -0.005582 -0.002010 -0.000947 0.003383 20 H -0.011262 -0.000775 0.001149 0.000768 -0.000401 -0.000146 21 H -0.032873 -0.026313 0.001228 -0.000338 0.000425 -0.000303 22 O -0.048454 0.191315 0.000329 -0.000187 0.000140 0.000079 23 H 0.003308 -0.021105 -0.000611 0.000028 -0.000002 -0.000026 7 8 9 10 11 12 1 C 0.312907 -0.022741 -0.032857 -0.031631 -0.052174 0.010564 2 C -0.033482 -0.008477 0.009720 -0.014397 0.321771 -0.048938 3 C -0.055967 0.008254 -0.014505 -0.000291 -0.003218 0.000403 4 H -0.009130 0.000092 0.003404 -0.000366 -0.000359 -0.000007 5 H 0.007024 -0.000305 -0.000078 -0.000123 0.000559 0.000075 6 H -0.006190 -0.000172 0.000576 0.000322 0.001495 0.000385 7 C 4.879608 0.405202 0.418731 0.401127 0.002225 -0.005183 8 H 0.405202 0.517187 -0.018765 -0.015015 -0.003862 0.000726 9 H 0.418731 -0.018765 0.537891 -0.016335 -0.000177 -0.000086 10 H 0.401127 -0.015015 -0.016335 0.559293 0.002919 -0.000134 11 C 0.002225 -0.003862 -0.000177 0.002919 4.878312 0.414648 12 H -0.005183 0.000726 -0.000086 -0.000134 0.414648 0.560619 13 H 0.000399 -0.000209 0.000022 0.000077 0.403180 -0.017195 14 H 0.001882 0.000698 0.000288 -0.004274 0.413400 -0.016139 15 C 0.004134 0.000064 -0.000355 -0.000072 -0.048864 -0.008400 16 H -0.000080 -0.000000 -0.000022 -0.000033 0.008714 -0.000233 17 H -0.000347 -0.000028 0.000016 -0.000003 -0.013301 0.000755 18 H 0.000222 -0.000095 -0.000003 -0.000068 -0.005192 0.000333 19 O -0.040539 -0.000036 -0.004804 0.004225 0.003314 0.000027 20 H 0.000447 -0.000564 0.003561 0.000152 -0.000411 -0.000014 21 H 0.008882 0.000386 -0.000843 0.000055 0.001377 -0.000370 22 O -0.017498 0.012608 -0.000109 0.000681 -0.022077 0.004448 23 H 0.001034 -0.000633 0.000044 -0.000069 -0.000135 -0.000126 13 14 15 16 17 18 1 C 0.009306 -0.017521 -0.049872 -0.006647 0.011314 -0.015045 2 C -0.029626 -0.024191 0.328690 -0.025921 -0.036604 -0.027820 3 C -0.000283 0.000580 0.003827 -0.005282 -0.000199 0.001583 4 H 0.000026 -0.000023 0.000030 -0.000149 0.000025 0.000153 5 H -0.000024 -0.000035 0.004069 0.000205 0.000177 -0.004015 6 H -0.000086 0.000082 -0.006212 0.000747 -0.000094 -0.000367 7 C 0.000399 0.001882 0.004134 -0.000080 -0.000347 0.000222 8 H -0.000209 0.000698 0.000064 -0.000000 -0.000028 -0.000095 9 H 0.000022 0.000288 -0.000355 -0.000022 0.000016 -0.000003 10 H 0.000077 -0.004274 -0.000072 -0.000033 -0.000003 -0.000068 11 C 0.403180 0.413400 -0.048864 0.008714 -0.013301 -0.005192 12 H -0.017195 -0.016139 -0.008400 -0.000233 0.000755 0.000333 13 H 0.557627 -0.021641 -0.009687 0.000076 0.003404 0.000105 14 H -0.021641 0.549934 0.007466 -0.000351 -0.000064 -0.000255 15 C -0.009687 0.007466 4.883059 0.406074 0.414723 0.406986 16 H 0.000076 -0.000351 0.406074 0.536775 -0.019414 -0.016660 17 H 0.003404 -0.000064 0.414723 -0.019414 0.550738 -0.017778 18 H 0.000105 -0.000255 0.406986 -0.016660 -0.017778 0.570332 19 O -0.000152 -0.000028 -0.014900 0.007601 0.000006 0.000359 20 H 0.000022 -0.000008 0.000667 -0.000231 0.000029 -0.000034 21 H -0.000171 0.000053 0.007725 0.000239 -0.000538 0.000074 22 O -0.001351 0.001401 -0.036101 0.001520 -0.003644 0.005761 23 H 0.001816 -0.000567 -0.004303 -0.000332 0.004631 0.000378 19 20 21 22 23 1 C 0.147532 -0.011262 -0.032873 -0.048454 0.003308 2 C 0.002144 -0.000775 -0.026313 0.191315 -0.021105 3 C -0.005582 0.001149 0.001228 0.000329 -0.000611 4 H -0.002010 0.000768 -0.000338 -0.000187 0.000028 5 H -0.000947 -0.000401 0.000425 0.000140 -0.000002 6 H 0.003383 -0.000146 -0.000303 0.000079 -0.000026 7 C -0.040539 0.000447 0.008882 -0.017498 0.001034 8 H -0.000036 -0.000564 0.000386 0.012608 -0.000633 9 H -0.004804 0.003561 -0.000843 -0.000109 0.000044 10 H 0.004225 0.000152 0.000055 0.000681 -0.000069 11 C 0.003314 -0.000411 0.001377 -0.022077 -0.000135 12 H 0.000027 -0.000014 -0.000370 0.004448 -0.000126 13 H -0.000152 0.000022 -0.000171 -0.001351 0.001816 14 H -0.000028 -0.000008 0.000053 0.001401 -0.000567 15 C -0.014900 0.000667 0.007725 -0.036101 -0.004303 16 H 0.007601 -0.000231 0.000239 0.001520 -0.000332 17 H 0.000006 0.000029 -0.000538 -0.003644 0.004631 18 H 0.000359 -0.000034 0.000074 0.005761 0.000378 19 O 7.398594 0.337713 0.306451 -0.060267 0.002161 20 H 0.337713 0.417372 -0.013638 0.001419 0.000100 21 H 0.306451 -0.013638 0.384643 0.102392 -0.005288 22 O -0.060267 0.001419 0.102392 7.914217 0.332970 23 H 0.002161 0.000100 -0.005288 0.332970 0.460214 Mulliken charges: 1 1 C 0.222526 2 C 0.280948 3 C -0.274778 4 H 0.114170 5 H 0.119920 6 H 0.117516 7 C -0.275408 8 H 0.125686 9 H 0.114686 10 H 0.113959 11 C -0.302145 12 H 0.103840 13 H 0.104366 14 H 0.109313 15 C -0.288748 16 H 0.113404 17 H 0.106196 18 H 0.101048 19 O -0.084245 20 H 0.264083 21 H 0.266745 22 O -0.379593 23 H 0.226510 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.222526 2 C 0.280948 3 C 0.076828 7 C 0.078924 11 C 0.015373 15 C 0.031900 19 O 0.446584 22 O -0.153083 Electronic spatial extent (au): = 977.7880 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7192 Y= -0.2093 Z= -1.1037 Tot= 3.8851 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.2694 YY= -37.3347 ZZ= -46.3920 XY= -3.5982 XZ= 4.0313 YZ= 1.0267 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3959 YY= 2.3307 ZZ= -6.7266 XY= -3.5982 XZ= 4.0313 YZ= 1.0267 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.5928 YYY= -5.0853 ZZZ= 12.9146 XYY= 1.3118 XXY= 8.9564 XXZ= -7.8968 XZZ= 0.0753 YZZ= 4.3380 YYZ= -4.6092 XYZ= 0.9761 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.3706 YYYY= -411.9661 ZZZZ= -348.0310 XXXY= 32.0487 XXXZ= 33.2332 YYYX= 37.4838 YYYZ= 28.6724 ZZZX= 6.5494 ZZZY= 6.5578 XXYY= -130.8257 XXZZ= -115.9546 YYZZ= -126.0970 XXYZ= 1.7790 YYXZ= 2.2698 ZZXY= 17.3682 N-N= 4.592483854021D+02 E-N=-1.810873727924D+03 KE= 3.860697385420D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.272 -0.774 110.180 1.729 2.163 106.074 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32810. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001695 0.000010379 -0.000006489 2 6 0.000001297 -0.000005266 0.000004914 3 6 -0.000002263 0.000107429 0.000174668 4 1 -0.000180833 -0.000374775 0.000084607 5 1 0.000315501 0.000041085 -0.000076655 6 1 -0.000335177 0.000264467 -0.000177558 7 6 0.000038867 0.000015553 0.000015501 8 1 0.000046568 0.000029495 0.000011796 9 1 0.000056553 0.000032009 0.000005657 10 1 0.000046186 -0.000007489 0.000045884 11 6 0.000001572 -0.000021924 -0.000007935 12 1 0.000010525 -0.000014945 -0.000018510 13 1 -0.000009887 -0.000027456 0.000000586 14 1 -0.000000887 -0.000036848 -0.000015384 15 6 0.000003595 -0.000002240 0.000010518 16 1 0.000003534 0.000024692 0.000030953 17 1 -0.000023417 -0.000010748 0.000000169 18 1 0.000032280 -0.000017145 -0.000003966 19 8 0.000005319 0.000009855 -0.000039003 20 1 0.000018734 0.000009864 -0.000070253 21 1 0.000032406 0.000004492 -0.000022925 22 8 -0.000005275 -0.000021599 0.000011330 23 1 -0.000056895 -0.000008886 0.000042093 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374775 RMS 0.000091600 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt166 Step number 1 out of a maximum of 40 Point Number: 96 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09947 NET REACTION COORDINATE UP TO THIS POINT = 9.58448 # OF POINTS ALONG THE PATH = 166 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505859 0.568091 -0.013489 2 6 0 0.397815 -0.697531 -0.130836 3 6 0 -0.532740 1.213668 1.348611 4 1 0 -1.138302 2.118248 1.329442 5 1 0 -0.921204 0.538977 2.106515 6 1 0 0.483133 1.496766 1.623911 7 6 0 -0.330489 1.561016 -1.142514 8 1 0 -0.301716 1.073708 -2.114027 9 1 0 -1.138178 2.292345 -1.126560 10 1 0 0.600211 2.105157 -0.997019 11 6 0 1.843103 -0.323859 -0.425220 12 1 0 2.245644 0.320687 0.355089 13 1 0 2.446181 -1.229802 -0.454771 14 1 0 1.933100 0.181627 -1.382781 15 6 0 0.300468 -1.607313 1.088906 16 1 0 -0.731021 -1.855026 1.333259 17 1 0 0.839671 -2.532355 0.885502 18 1 0 0.763298 -1.143481 1.957061 19 8 0 -1.901516 -0.088750 -0.218045 20 1 0 -2.553901 0.519572 -0.601688 21 1 0 -1.660947 -0.826722 -0.869321 22 8 0 -0.183351 -1.374805 -1.283807 23 1 0 0.046600 -2.310218 -1.268218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.559550 0.000000 3 C 1.507584 2.589860 0.000000 4 H 2.146260 3.524298 1.088732 0.000000 5 H 2.160503 2.876543 1.086522 1.773435 0.000000 6 H 2.126410 2.810935 1.089923 1.761251 1.767039 7 C 1.513721 2.579719 2.523343 2.659631 3.456833 8 H 2.170158 2.749487 3.473157 3.694377 4.299148 9 H 2.147511 3.505723 2.767050 2.462164 3.684311 10 H 2.133845 2.940458 2.753236 2.904310 3.794673 11 C 2.546119 1.521562 3.339925 4.234561 3.846500 12 H 2.787083 2.165032 3.082843 3.953692 3.625475 13 H 3.484493 2.141039 4.254022 5.219327 4.585635 14 H 2.823621 2.167345 3.821777 4.532126 4.522161 15 C 2.568622 1.524778 2.952900 4.000965 2.671062 16 H 2.781353 2.181202 3.075132 3.994096 2.522963 17 H 3.497342 2.143539 4.016301 5.073221 3.744948 18 H 2.902294 2.166048 2.757912 3.827384 2.385488 19 O 1.556001 2.380156 2.454435 2.801437 2.599736 20 H 2.131387 3.227332 2.893187 2.879053 3.162347 21 H 2.003043 2.191016 3.217960 3.712218 3.356777 22 O 2.343622 1.458011 3.708354 4.465693 3.962482 23 H 3.188138 2.004433 4.427325 5.269074 4.521435 6 7 8 9 10 6 H 0.000000 7 C 2.884305 0.000000 8 H 3.842805 1.087260 0.000000 9 H 3.290393 1.089705 1.777593 0.000000 10 H 2.693162 1.087870 1.767785 1.753230 0.000000 11 C 3.059924 2.965091 3.066840 4.027957 2.787804 12 H 2.469720 3.227645 3.626654 4.187239 2.778485 13 H 3.950779 3.996442 3.950978 5.069955 3.850141 14 H 3.587784 2.661630 2.514941 3.735442 2.371787 15 C 3.155140 3.926276 4.220104 4.710129 4.268883 16 H 3.576753 4.237832 4.543739 4.839129 4.783871 17 H 4.111713 4.715697 4.827383 5.589097 5.010762 18 H 2.675890 4.256529 4.756463 4.992918 4.393954 19 O 3.404880 2.458555 2.739601 2.660394 3.417406 20 H 3.889958 2.514092 2.768858 2.328623 3.552294 21 H 4.026398 2.747006 2.647345 3.173017 3.704734 22 O 4.140645 2.942899 2.588144 3.792678 3.578596 23 H 4.800844 3.891587 3.505378 4.754719 4.458203 11 12 13 14 15 11 C 0.000000 12 H 1.089202 0.000000 13 H 1.088719 1.760712 0.000000 14 H 1.086526 1.771219 1.765386 0.000000 15 C 2.513873 2.835381 2.670120 3.460496 0.000000 16 H 3.473160 3.814588 3.698996 4.315365 1.088595 17 H 2.757231 3.224584 2.464518 3.702214 1.089869 18 H 2.740990 2.628203 2.942190 3.778743 1.087679 19 O 3.757708 4.206549 4.501167 4.016714 2.977060 20 H 4.480644 4.898022 5.299313 4.567001 3.940707 21 H 3.567697 4.251727 4.147629 3.767968 2.879431 22 O 2.438888 3.385364 2.760935 2.629000 2.432674 23 H 2.807792 3.793756 2.754448 3.127507 2.472763 16 17 18 19 20 16 H 0.000000 17 H 1.768145 0.000000 18 H 1.768733 1.755859 0.000000 19 O 2.626087 3.834466 3.597885 0.000000 20 H 3.564496 4.800242 4.507411 0.971002 0.000000 21 H 2.602601 3.498811 3.737076 1.013231 1.637530 22 O 2.716540 2.663155 3.384210 2.396222 3.110219 23 H 2.753103 2.305822 3.503906 3.135752 3.900587 21 22 23 21 H 0.000000 22 O 1.629565 0.000000 23 H 2.296866 0.963389 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3530352 1.7405395 1.7289122 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2614902469 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2250913592 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.98D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000165 -0.000012 0.000103 Rot= 1.000000 0.000007 0.000371 -0.000010 Ang= 0.04 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6255408. Iteration 1 A*A^-1 deviation from unit magnitude is 3.44D-15 for 1432. Iteration 1 A*A^-1 deviation from orthogonality is 1.88D-15 for 1088 382. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 1432. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 1337 458. Error on total polarization charges = 0.00926 SCF Done: E(RB3LYP) = -388.139927279 A.U. after 7 cycles NFock= 7 Conv=0.50D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.22431893D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26953 -19.18209 -10.30125 -10.27943 -10.19622 Alpha occ. eigenvalues -- -10.19482 -10.18655 -10.18431 -1.16543 -1.07382 Alpha occ. eigenvalues -- -0.86581 -0.79224 -0.74275 -0.71702 -0.70109 Alpha occ. eigenvalues -- -0.63997 -0.61304 -0.55248 -0.53125 -0.50855 Alpha occ. eigenvalues -- -0.48919 -0.47049 -0.45832 -0.43541 -0.42999 Alpha occ. eigenvalues -- -0.42299 -0.41585 -0.40607 -0.40121 -0.39007 Alpha occ. eigenvalues -- -0.38115 -0.36483 -0.33580 Alpha virt. eigenvalues -- -0.01577 0.01904 0.02578 0.04652 0.06041 Alpha virt. eigenvalues -- 0.06992 0.07162 0.08307 0.08952 0.09689 Alpha virt. eigenvalues -- 0.09957 0.11487 0.11950 0.12275 0.12507 Alpha virt. eigenvalues -- 0.13920 0.14623 0.15193 0.15819 0.16772 Alpha virt. eigenvalues -- 0.17956 0.19042 0.19833 0.21729 0.23741 Alpha virt. eigenvalues -- 0.24149 0.25220 0.25827 0.28079 0.28322 Alpha virt. eigenvalues -- 0.28867 0.31576 0.32331 0.34813 0.35880 Alpha virt. eigenvalues -- 0.37090 0.37367 0.37859 0.38179 0.39705 Alpha virt. eigenvalues -- 0.40215 0.40588 0.40978 0.41109 0.41827 Alpha virt. eigenvalues -- 0.42486 0.43187 0.43403 0.44165 0.45143 Alpha virt. eigenvalues -- 0.45663 0.45832 0.46600 0.47935 0.48515 Alpha virt. eigenvalues -- 0.49493 0.52328 0.52876 0.54120 0.55542 Alpha virt. eigenvalues -- 0.57062 0.58808 0.60874 0.62919 0.64624 Alpha virt. eigenvalues -- 0.66265 0.66957 0.67789 0.70372 0.71099 Alpha virt. eigenvalues -- 0.74924 0.75847 0.77012 0.79454 0.81005 Alpha virt. eigenvalues -- 0.82262 0.83193 0.85149 0.85544 0.87997 Alpha virt. eigenvalues -- 0.88261 0.89396 0.91460 0.92744 0.94095 Alpha virt. eigenvalues -- 0.94907 0.95542 0.97661 0.98143 1.00241 Alpha virt. eigenvalues -- 1.01118 1.02045 1.02281 1.03849 1.04838 Alpha virt. eigenvalues -- 1.06169 1.07168 1.08155 1.09642 1.10292 Alpha virt. eigenvalues -- 1.11356 1.12933 1.13692 1.15571 1.17854 Alpha virt. eigenvalues -- 1.18396 1.20153 1.21956 1.22913 1.24013 Alpha virt. eigenvalues -- 1.25062 1.26219 1.27202 1.28027 1.29936 Alpha virt. eigenvalues -- 1.30292 1.31431 1.33090 1.33855 1.34790 Alpha virt. eigenvalues -- 1.36932 1.38173 1.40764 1.41338 1.43006 Alpha virt. eigenvalues -- 1.44381 1.45884 1.46541 1.46764 1.48117 Alpha virt. eigenvalues -- 1.49729 1.50984 1.51439 1.52129 1.52265 Alpha virt. eigenvalues -- 1.52774 1.54077 1.56981 1.58066 1.58375 Alpha virt. eigenvalues -- 1.59038 1.60669 1.63441 1.64707 1.65523 Alpha virt. eigenvalues -- 1.66569 1.67884 1.73435 1.74668 1.80310 Alpha virt. eigenvalues -- 1.81544 1.82683 1.84602 1.87455 1.90167 Alpha virt. eigenvalues -- 1.91555 1.92536 1.97025 2.00031 2.01464 Alpha virt. eigenvalues -- 2.01914 2.04297 2.05793 2.07304 2.09115 Alpha virt. eigenvalues -- 2.11833 2.15465 2.19377 2.22311 2.24752 Alpha virt. eigenvalues -- 2.27113 2.28610 2.31732 2.41925 2.42440 Alpha virt. eigenvalues -- 2.43734 2.45867 2.47566 2.48781 2.49940 Alpha virt. eigenvalues -- 2.51595 2.52349 2.54354 2.55155 2.56046 Alpha virt. eigenvalues -- 2.60206 2.64548 2.66291 2.67333 2.69072 Alpha virt. eigenvalues -- 2.71162 2.72514 2.74101 2.76332 2.76972 Alpha virt. eigenvalues -- 2.78296 2.78808 2.79609 2.80466 2.81410 Alpha virt. eigenvalues -- 2.83926 2.84201 2.86677 2.87281 2.88223 Alpha virt. eigenvalues -- 2.88601 2.90265 2.91185 2.93874 2.94440 Alpha virt. eigenvalues -- 2.97127 2.98493 2.99077 3.01462 3.02929 Alpha virt. eigenvalues -- 3.03706 3.05720 3.06617 3.07389 3.09233 Alpha virt. eigenvalues -- 3.10245 3.10384 3.11405 3.12889 3.14707 Alpha virt. eigenvalues -- 3.16764 3.18600 3.19613 3.22300 3.23065 Alpha virt. eigenvalues -- 3.23754 3.25413 3.25918 3.27260 3.29865 Alpha virt. eigenvalues -- 3.31127 3.31724 3.33209 3.34197 3.35469 Alpha virt. eigenvalues -- 3.36420 3.37570 3.38959 3.39676 3.40872 Alpha virt. eigenvalues -- 3.42857 3.43043 3.43673 3.44314 3.45636 Alpha virt. eigenvalues -- 3.47214 3.47996 3.48933 3.51009 3.53136 Alpha virt. eigenvalues -- 3.54015 3.54576 3.55664 3.57334 3.58646 Alpha virt. eigenvalues -- 3.59253 3.62086 3.63669 3.65168 3.66122 Alpha virt. eigenvalues -- 3.68721 3.69883 3.70374 3.70785 3.71522 Alpha virt. eigenvalues -- 3.73495 3.77376 3.78457 3.79385 3.80645 Alpha virt. eigenvalues -- 3.81453 3.84073 3.86066 3.88693 3.90037 Alpha virt. eigenvalues -- 3.90239 3.92458 3.94300 3.94922 3.96506 Alpha virt. eigenvalues -- 3.97432 3.98680 4.00720 4.01498 4.02526 Alpha virt. eigenvalues -- 4.02777 4.03143 4.03762 4.05890 4.07615 Alpha virt. eigenvalues -- 4.08071 4.09579 4.10316 4.11577 4.12364 Alpha virt. eigenvalues -- 4.13774 4.14636 4.16441 4.16974 4.18691 Alpha virt. eigenvalues -- 4.19651 4.21438 4.21833 4.22350 4.23500 Alpha virt. eigenvalues -- 4.25018 4.26387 4.28340 4.30495 4.31948 Alpha virt. eigenvalues -- 4.32376 4.32575 4.34217 4.35443 4.37068 Alpha virt. eigenvalues -- 4.38420 4.41399 4.43208 4.44301 4.47330 Alpha virt. eigenvalues -- 4.48998 4.50047 4.53259 4.55040 4.56506 Alpha virt. eigenvalues -- 4.57442 4.59651 4.60056 4.62772 4.63152 Alpha virt. eigenvalues -- 4.65001 4.66187 4.68652 4.71225 4.71609 Alpha virt. eigenvalues -- 4.71883 4.73026 4.74705 4.75492 4.76551 Alpha virt. eigenvalues -- 4.79935 4.80691 4.82429 4.83331 4.86816 Alpha virt. eigenvalues -- 4.93445 4.96278 4.97904 5.00826 5.05187 Alpha virt. eigenvalues -- 5.07794 5.08600 5.09876 5.12332 5.16144 Alpha virt. eigenvalues -- 5.17507 5.17709 5.20872 5.22045 5.23422 Alpha virt. eigenvalues -- 5.24083 5.25452 5.26989 5.30235 5.31762 Alpha virt. eigenvalues -- 5.33601 5.34870 5.35459 5.37467 5.39023 Alpha virt. eigenvalues -- 5.39762 5.40599 5.41975 5.43777 5.45764 Alpha virt. eigenvalues -- 5.46124 5.50196 5.51109 5.53814 5.58606 Alpha virt. eigenvalues -- 5.60553 5.63500 5.65139 5.65397 5.67078 Alpha virt. eigenvalues -- 5.69602 5.71640 5.72745 5.74493 5.74906 Alpha virt. eigenvalues -- 5.79287 5.90207 6.03408 6.04590 6.36215 Alpha virt. eigenvalues -- 6.49773 6.56056 6.62165 6.66675 6.69107 Alpha virt. eigenvalues -- 6.71169 6.83302 6.89991 6.92067 6.95052 Alpha virt. eigenvalues -- 7.10996 7.23202 7.27410 7.36026 7.42328 Alpha virt. eigenvalues -- 7.50639 7.78171 22.60956 22.69037 23.60220 Alpha virt. eigenvalues -- 23.68862 23.72201 23.82873 44.17383 44.33532 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156958 0.239534 0.298806 -0.023986 -0.015102 -0.050907 2 C 0.239534 4.975270 -0.045318 0.008433 -0.020974 0.006078 3 C 0.298806 -0.045318 4.853719 0.404681 0.409310 0.421197 4 H -0.023986 0.008433 0.404681 0.541759 -0.019906 -0.017121 5 H -0.015102 -0.020974 0.409310 -0.019906 0.535914 -0.015209 6 H -0.050907 0.006078 0.421197 -0.017121 -0.015209 0.544952 7 C 0.312909 -0.033538 -0.056638 -0.009193 0.007045 -0.006439 8 H -0.022786 -0.008450 0.008301 0.000076 -0.000303 -0.000164 9 H -0.033042 0.009720 -0.014484 0.003412 -0.000080 0.000580 10 H -0.031313 -0.014475 -0.000494 -0.000283 -0.000125 0.000345 11 C -0.052208 0.321537 -0.002964 -0.000349 0.000527 0.001558 12 H 0.010649 -0.049056 0.000552 -0.000009 0.000073 0.000314 13 H 0.009319 -0.029672 -0.000302 0.000026 -0.000025 -0.000084 14 H -0.017627 -0.023995 0.000567 -0.000023 -0.000034 0.000079 15 C -0.050395 0.328733 0.004122 0.000049 0.004028 -0.005855 16 H -0.006660 -0.025780 -0.005281 -0.000151 0.000192 0.000722 17 H 0.011338 -0.036719 -0.000197 0.000025 0.000190 -0.000091 18 H -0.014887 -0.028065 0.001475 0.000150 -0.004138 -0.000322 19 O 0.147649 0.001883 -0.005267 -0.002167 -0.000928 0.003396 20 H -0.011234 -0.000729 0.001032 0.000801 -0.000392 -0.000145 21 H -0.032873 -0.026368 0.001191 -0.000328 0.000412 -0.000306 22 O -0.048446 0.191649 0.000280 -0.000188 0.000149 0.000075 23 H 0.003305 -0.021177 -0.000607 0.000029 -0.000005 -0.000024 7 8 9 10 11 12 1 C 0.312909 -0.022786 -0.033042 -0.031313 -0.052208 0.010649 2 C -0.033538 -0.008450 0.009720 -0.014475 0.321537 -0.049056 3 C -0.056638 0.008301 -0.014484 -0.000494 -0.002964 0.000552 4 H -0.009193 0.000076 0.003412 -0.000283 -0.000349 -0.000009 5 H 0.007045 -0.000303 -0.000080 -0.000125 0.000527 0.000073 6 H -0.006439 -0.000164 0.000580 0.000345 0.001558 0.000314 7 C 4.880040 0.405240 0.419016 0.400928 0.002197 -0.005282 8 H 0.405240 0.517021 -0.018732 -0.015039 -0.003907 0.000733 9 H 0.419016 -0.018732 0.537510 -0.016299 -0.000180 -0.000086 10 H 0.400928 -0.015039 -0.016299 0.559709 0.002957 -0.000133 11 C 0.002197 -0.003907 -0.000180 0.002957 4.878357 0.414749 12 H -0.005282 0.000733 -0.000086 -0.000133 0.414749 0.560389 13 H 0.000399 -0.000207 0.000022 0.000076 0.403170 -0.017161 14 H 0.001943 0.000689 0.000288 -0.004299 0.413319 -0.016145 15 C 0.004108 0.000053 -0.000353 -0.000064 -0.048855 -0.008446 16 H -0.000078 0.000000 -0.000022 -0.000033 0.008712 -0.000232 17 H -0.000342 -0.000028 0.000016 -0.000003 -0.013296 0.000762 18 H 0.000201 -0.000094 -0.000002 -0.000069 -0.005154 0.000343 19 O -0.040552 -0.000029 -0.004760 0.004230 0.003314 0.000028 20 H 0.000385 -0.000559 0.003555 0.000151 -0.000412 -0.000014 21 H 0.008974 0.000392 -0.000843 0.000054 0.001376 -0.000371 22 O -0.017335 0.012501 -0.000112 0.000677 -0.022023 0.004444 23 H 0.001020 -0.000626 0.000044 -0.000069 -0.000112 -0.000128 13 14 15 16 17 18 1 C 0.009319 -0.017627 -0.050395 -0.006660 0.011338 -0.014887 2 C -0.029672 -0.023995 0.328733 -0.025780 -0.036719 -0.028065 3 C -0.000302 0.000567 0.004122 -0.005281 -0.000197 0.001475 4 H 0.000026 -0.000023 0.000049 -0.000151 0.000025 0.000150 5 H -0.000025 -0.000034 0.004028 0.000192 0.000190 -0.004138 6 H -0.000084 0.000079 -0.005855 0.000722 -0.000091 -0.000322 7 C 0.000399 0.001943 0.004108 -0.000078 -0.000342 0.000201 8 H -0.000207 0.000689 0.000053 0.000000 -0.000028 -0.000094 9 H 0.000022 0.000288 -0.000353 -0.000022 0.000016 -0.000002 10 H 0.000076 -0.004299 -0.000064 -0.000033 -0.000003 -0.000069 11 C 0.403170 0.413319 -0.048855 0.008712 -0.013296 -0.005154 12 H -0.017161 -0.016145 -0.008446 -0.000232 0.000762 0.000343 13 H 0.557639 -0.021635 -0.009644 0.000077 0.003392 0.000095 14 H -0.021635 0.549932 0.007459 -0.000351 -0.000067 -0.000253 15 C -0.009644 0.007459 4.883121 0.405966 0.414776 0.407208 16 H 0.000077 -0.000351 0.405966 0.536858 -0.019415 -0.016748 17 H 0.003392 -0.000067 0.414776 -0.019415 0.550797 -0.017754 18 H 0.000095 -0.000253 0.407208 -0.016748 -0.017754 0.570278 19 O -0.000153 -0.000028 -0.014885 0.007626 0.000001 0.000355 20 H 0.000022 -0.000008 0.000670 -0.000232 0.000029 -0.000033 21 H -0.000172 0.000055 0.007772 0.000236 -0.000544 0.000070 22 O -0.001338 0.001376 -0.036148 0.001503 -0.003679 0.005753 23 H 0.001804 -0.000563 -0.004297 -0.000328 0.004659 0.000380 19 20 21 22 23 1 C 0.147649 -0.011234 -0.032873 -0.048446 0.003305 2 C 0.001883 -0.000729 -0.026368 0.191649 -0.021177 3 C -0.005267 0.001032 0.001191 0.000280 -0.000607 4 H -0.002167 0.000801 -0.000328 -0.000188 0.000029 5 H -0.000928 -0.000392 0.000412 0.000149 -0.000005 6 H 0.003396 -0.000145 -0.000306 0.000075 -0.000024 7 C -0.040552 0.000385 0.008974 -0.017335 0.001020 8 H -0.000029 -0.000559 0.000392 0.012501 -0.000626 9 H -0.004760 0.003555 -0.000843 -0.000112 0.000044 10 H 0.004230 0.000151 0.000054 0.000677 -0.000069 11 C 0.003314 -0.000412 0.001376 -0.022023 -0.000112 12 H 0.000028 -0.000014 -0.000371 0.004444 -0.000128 13 H -0.000153 0.000022 -0.000172 -0.001338 0.001804 14 H -0.000028 -0.000008 0.000055 0.001376 -0.000563 15 C -0.014885 0.000670 0.007772 -0.036148 -0.004297 16 H 0.007626 -0.000232 0.000236 0.001503 -0.000328 17 H 0.000001 0.000029 -0.000544 -0.003679 0.004659 18 H 0.000355 -0.000033 0.000070 0.005753 0.000380 19 O 7.400077 0.337791 0.306056 -0.060769 0.002182 20 H 0.337791 0.417165 -0.013603 0.001441 0.000101 21 H 0.306056 -0.013603 0.384266 0.103086 -0.005310 22 O -0.060769 0.001441 0.103086 7.912642 0.333190 23 H 0.002182 0.000101 -0.005310 0.333190 0.459916 Mulliken charges: 1 1 C 0.221000 2 C 0.281479 3 C -0.273681 4 H 0.114264 5 H 0.119381 6 H 0.117371 7 C -0.275005 8 H 0.125920 9 H 0.114832 10 H 0.113571 11 C -0.302314 12 H 0.104026 13 H 0.104352 14 H 0.109319 15 C -0.289123 16 H 0.113420 17 H 0.106149 18 H 0.101210 19 O -0.085053 20 H 0.264218 21 H 0.266777 22 O -0.378727 23 H 0.226615 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221000 2 C 0.281479 3 C 0.077335 7 C 0.079318 11 C 0.015383 15 C 0.031656 19 O 0.445942 22 O -0.152112 Electronic spatial extent (au): = 977.9967 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7109 Y= -0.2140 Z= -1.1097 Tot= 3.8791 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3161 YY= -37.3028 ZZ= -46.3845 XY= -3.5858 XZ= 4.0596 YZ= 1.0114 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3517 YY= 2.3650 ZZ= -6.7167 XY= -3.5858 XZ= 4.0596 YZ= 1.0114 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.4418 YYY= -5.1812 ZZZ= 12.8960 XYY= 1.2832 XXY= 9.0192 XXZ= -7.9590 XZZ= 0.0278 YZZ= 4.3522 YYZ= -4.5623 XYZ= 0.9564 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -318.8387 YYYY= -412.2575 ZZZZ= -347.9127 XXXY= 32.0477 XXXZ= 33.4585 YYYX= 37.7482 YYYZ= 28.6874 ZZZX= 6.7354 ZZZY= 6.4326 XXYY= -130.7785 XXZZ= -115.9101 YYZZ= -126.1584 XXYZ= 1.7916 YYXZ= 2.3896 ZZXY= 17.4015 N-N= 4.592250913592D+02 E-N=-1.810825148641D+03 KE= 3.860679453967D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.280 -0.781 110.217 1.738 2.167 106.065 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15760 LenP2D= 32806. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000488 0.000015824 -0.000015893 2 6 0.000002758 -0.000005516 0.000000965 3 6 0.000045523 0.000216232 0.000341925 4 1 0.000086670 -0.000505089 0.000096829 5 1 0.000295334 0.000245796 -0.000228416 6 1 -0.000564158 0.000090922 -0.000179062 7 6 0.000027884 0.000009063 0.000004445 8 1 0.000025927 0.000017228 0.000006236 9 1 0.000046067 0.000021575 0.000000431 10 1 0.000030094 -0.000015821 0.000034154 11 6 0.000002474 -0.000013556 -0.000002283 12 1 0.000000463 -0.000007011 -0.000006513 13 1 -0.000004497 -0.000013069 0.000007384 14 1 0.000000717 -0.000023043 -0.000005717 15 6 0.000003664 -0.000006887 0.000011123 16 1 0.000007644 0.000019895 0.000022084 17 1 -0.000021694 -0.000004848 -0.000000361 18 1 0.000024407 -0.000019098 -0.000013502 19 8 -0.000000518 0.000002844 -0.000033327 20 1 0.000002354 -0.000005961 -0.000057069 21 1 0.000021384 0.000001134 -0.000017403 22 8 0.000004290 -0.000033942 0.000007740 23 1 -0.000037275 0.000013330 0.000026229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564158 RMS 0.000121346 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt167 Step number 1 out of a maximum of 40 Point Number: 97 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09977 NET REACTION COORDINATE UP TO THIS POINT = 9.68425 # OF POINTS ALONG THE PATH = 167 # OF STEPS = 1 Calculating another point on the path. IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506348 0.568286 -0.013632 2 6 0 0.397992 -0.697647 -0.129897 3 6 0 -0.537893 1.213548 1.348386 4 1 0 -1.165880 2.102804 1.333586 5 1 0 -0.903150 0.530907 2.110464 6 1 0 0.472763 1.523072 1.613981 7 6 0 -0.326724 1.562339 -1.141082 8 1 0 -0.297394 1.076223 -2.113181 9 1 0 -1.132331 2.295917 -1.125873 10 1 0 0.605356 2.103491 -0.993155 11 6 0 1.843265 -0.324925 -0.425061 12 1 0 2.245800 0.321144 0.353989 13 1 0 2.446097 -1.231106 -0.452759 14 1 0 1.933388 0.178458 -1.383713 15 6 0 0.301010 -1.607135 1.090015 16 1 0 -0.730528 -1.851647 1.337487 17 1 0 0.836746 -2.533867 0.884962 18 1 0 0.768094 -1.144888 1.956772 19 8 0 -1.901027 -0.088381 -0.222499 20 1 0 -2.551858 0.519109 -0.610214 21 1 0 -1.656698 -0.827452 -0.872158 22 8 0 -0.183258 -1.375935 -1.282688 23 1 0 0.042580 -2.312315 -1.263730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560107 0.000000 3 C 1.507465 2.591113 0.000000 4 H 2.145862 3.525621 1.088744 0.000000 5 H 2.161165 2.867321 1.086359 1.772971 0.000000 6 H 2.125888 2.824588 1.089850 1.760642 1.767492 7 C 1.513787 2.579776 2.522637 2.668383 3.459577 8 H 2.170199 2.750198 3.472627 3.699775 4.301568 9 H 2.147940 3.506463 2.765291 2.467257 3.693462 10 H 2.133589 2.938467 2.753512 2.924210 3.792237 11 C 2.547112 1.521466 3.343938 4.247548 3.834597 12 H 2.787568 2.164826 3.087742 3.971584 3.611799 13 H 3.485336 2.140923 4.257305 5.229948 4.570805 14 H 2.825136 2.167269 3.826617 4.548877 4.514359 15 C 2.569498 1.524716 2.954110 3.996841 2.657544 16 H 2.780621 2.181396 3.071261 3.978345 2.510747 17 H 3.497817 2.143396 4.018397 5.070552 3.731211 18 H 2.905454 2.165915 2.763685 3.830942 2.371701 19 O 1.555624 2.380182 2.453738 2.786240 2.611895 20 H 2.131300 3.226889 2.893858 2.864853 3.181268 21 H 2.002113 2.188504 3.216864 3.700352 3.362887 22 O 2.344117 1.458373 3.708603 4.462293 3.958254 23 H 3.187778 2.004756 4.426263 5.263050 4.512593 6 7 8 9 10 6 H 0.000000 7 C 2.868988 0.000000 8 H 3.832042 1.087265 0.000000 9 H 3.268090 1.089665 1.777512 0.000000 10 H 2.674252 1.087888 1.767681 1.753339 0.000000 11 C 3.074258 2.963664 3.065189 4.026676 2.784305 12 H 2.485130 3.223923 3.622831 4.183478 2.771753 13 H 3.968747 3.995705 3.950634 5.069331 3.847063 14 H 3.595494 2.661222 2.512866 3.734802 2.371067 15 C 3.178402 3.926501 4.221251 4.711522 4.266260 16 H 3.593479 4.238120 4.546112 4.840648 4.781171 17 H 4.137960 4.715657 4.827824 5.589950 5.008588 18 H 2.706056 4.257277 4.757427 4.995344 4.390959 19 O 3.406511 2.459086 2.739090 2.663054 3.417626 20 H 3.886299 2.514234 2.766205 2.331953 3.553154 21 H 4.029945 2.748137 2.647984 3.177226 3.704316 22 O 4.150337 2.945181 2.591491 3.795765 3.579406 23 H 4.814195 3.894146 3.509891 4.757649 4.459739 11 12 13 14 15 11 C 0.000000 12 H 1.089200 0.000000 13 H 1.088732 1.760807 0.000000 14 H 1.086521 1.771318 1.765337 0.000000 15 C 2.513577 2.835877 2.668885 3.460105 0.000000 16 H 3.473020 3.814029 3.698783 4.315403 1.088623 17 H 2.758381 3.227762 2.465095 3.702190 1.089905 18 H 2.738880 2.627124 2.937510 3.777300 1.087707 19 O 3.757220 4.206687 4.500702 4.015265 2.979643 20 H 4.479261 4.897591 5.297886 4.564184 3.943419 21 H 3.564010 4.248787 4.143882 3.763278 2.879349 22 O 2.438635 3.385130 2.761026 2.628028 2.432630 23 H 2.809902 3.795563 2.757459 3.129457 2.470664 16 17 18 19 20 16 H 0.000000 17 H 1.768206 0.000000 18 H 1.768867 1.755777 0.000000 19 O 2.629207 3.834354 3.604114 0.000000 20 H 3.568090 4.799881 4.514464 0.971056 0.000000 21 H 2.605628 3.495224 3.739415 1.013893 1.638033 22 O 2.718662 2.660812 3.384162 2.394269 3.107038 23 H 2.752497 2.301448 3.501555 3.131716 3.895530 21 22 23 21 H 0.000000 22 O 1.624929 0.000000 23 H 2.290348 0.963415 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3535815 1.7398708 1.7280936 Standard basis: def2TZVPP (5D, 7F) 458 basis functions, 663 primitive gaussians, 513 cartesian basis functions 33 alpha electrons 33 beta electrons nuclear repulsion energy 459.2382617059 Hartrees. NAtoms= 23 NActive= 23 NUniq= 23 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. Nuclear repulsion after empirical dispersion term = 459.2018700453 Hartrees. Force inversion solution in PCM. Force PCM accuracy= 1.00D-14. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 23. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15759 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 458 RedAO= T EigKep= 5.99D-05 NBF= 458 NBsUse= 458 1.00D-06 EigRej= -1.00D+00 NBFU= 458 Initial guess from the checkpoint file: "checkpoint-9.chk" B after Tr= -0.000294 -0.000021 0.000071 Rot= 1.000000 0.000044 0.000580 -0.000115 Ang= 0.07 deg. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 7 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 7 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 7 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 8 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 6238092. Iteration 1 A*A^-1 deviation from unit magnitude is 4.00D-15 for 1434. Iteration 1 A*A^-1 deviation from orthogonality is 1.30D-15 for 1370 787. Iteration 1 A^-1*A deviation from unit magnitude is 4.22D-15 for 1434. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1427 759. Error on total polarization charges = 0.00927 SCF Done: E(RB3LYP) = -388.139954705 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 458 NBasis= 458 NAE= 33 NBE= 33 NFC= 0 NFV= 0 NROrb= 458 NOA= 33 NOB= 33 NVA= 425 NVB= 425 **** Warning!!: The largest alpha MO coefficient is 0.23106159D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26932 -19.18237 -10.30125 -10.27956 -10.19620 Alpha occ. eigenvalues -- -10.19478 -10.18666 -10.18432 -1.16529 -1.07399 Alpha occ. eigenvalues -- -0.86576 -0.79233 -0.74277 -0.71696 -0.70115 Alpha occ. eigenvalues -- -0.63974 -0.61307 -0.55252 -0.53133 -0.50844 Alpha occ. eigenvalues -- -0.48918 -0.47050 -0.45860 -0.43545 -0.43006 Alpha occ. eigenvalues -- -0.42293 -0.41576 -0.40601 -0.40127 -0.39019 Alpha occ. eigenvalues -- -0.38116 -0.36487 -0.33607 Alpha virt. eigenvalues -- -0.01568 0.01904 0.02574 0.04651 0.06042 Alpha virt. eigenvalues -- 0.06990 0.07154 0.08343 0.08958 0.09688 Alpha virt. eigenvalues -- 0.09961 0.11474 0.11962 0.12264 0.12558 Alpha virt. eigenvalues -- 0.13952 0.14610 0.15159 0.15847 0.16701 Alpha virt. eigenvalues -- 0.17924 0.18969 0.19810 0.21762 0.23762 Alpha virt. eigenvalues -- 0.24143 0.25227 0.25802 0.28063 0.28341 Alpha virt. eigenvalues -- 0.28877 0.31574 0.32326 0.34820 0.35819 Alpha virt. eigenvalues -- 0.37055 0.37414 0.37827 0.38136 0.39737 Alpha virt. eigenvalues -- 0.40216 0.40568 0.41009 0.41114 0.41857 Alpha virt. eigenvalues -- 0.42529 0.43173 0.43408 0.44190 0.45127 Alpha virt. eigenvalues -- 0.45660 0.45811 0.46610 0.47885 0.48456 Alpha virt. eigenvalues -- 0.49486 0.52383 0.52892 0.54162 0.55560 Alpha virt. eigenvalues -- 0.57110 0.58784 0.60907 0.62874 0.64737 Alpha virt. eigenvalues -- 0.66293 0.66932 0.67798 0.70315 0.71017 Alpha virt. eigenvalues -- 0.74986 0.75688 0.76963 0.79508 0.81044 Alpha virt. eigenvalues -- 0.81994 0.83240 0.85127 0.85584 0.87961 Alpha virt. eigenvalues -- 0.88208 0.89506 0.91495 0.92870 0.94073 Alpha virt. eigenvalues -- 0.94896 0.95595 0.97688 0.98197 1.00397 Alpha virt. eigenvalues -- 1.01213 1.02045 1.02222 1.03731 1.04815 Alpha virt. eigenvalues -- 1.06353 1.07019 1.08240 1.09760 1.10234 Alpha virt. eigenvalues -- 1.11358 1.12814 1.13566 1.15447 1.17936 Alpha virt. eigenvalues -- 1.18347 1.20157 1.21992 1.22900 1.24004 Alpha virt. eigenvalues -- 1.25078 1.26189 1.27199 1.28024 1.29995 Alpha virt. eigenvalues -- 1.30225 1.31571 1.33202 1.33824 1.34759 Alpha virt. eigenvalues -- 1.36897 1.38174 1.40716 1.41363 1.43060 Alpha virt. eigenvalues -- 1.44426 1.45871 1.46568 1.46792 1.48124 Alpha virt. eigenvalues -- 1.49660 1.50854 1.51503 1.52154 1.52239 Alpha virt. eigenvalues -- 1.52680 1.54015 1.57150 1.57890 1.58345 Alpha virt. eigenvalues -- 1.59168 1.60635 1.63534 1.64848 1.65319 Alpha virt. eigenvalues -- 1.66606 1.67970 1.73463 1.74742 1.80179 Alpha virt. eigenvalues -- 1.81537 1.82703 1.84641 1.87382 1.90184 Alpha virt. eigenvalues -- 1.91695 1.92586 1.97030 2.00048 2.01566 Alpha virt. eigenvalues -- 2.01764 2.04350 2.05782 2.07279 2.09109 Alpha virt. eigenvalues -- 2.11879 2.15295 2.19401 2.22288 2.24750 Alpha virt. eigenvalues -- 2.27122 2.28480 2.31840 2.41876 2.42383 Alpha virt. eigenvalues -- 2.43777 2.45749 2.47461 2.48882 2.49983 Alpha virt. eigenvalues -- 2.51519 2.52297 2.54207 2.55023 2.55817 Alpha virt. eigenvalues -- 2.60195 2.64766 2.66398 2.67362 2.69068 Alpha virt. eigenvalues -- 2.71054 2.72414 2.74137 2.76334 2.76991 Alpha virt. eigenvalues -- 2.78281 2.78757 2.80095 2.80576 2.81438 Alpha virt. eigenvalues -- 2.83891 2.84162 2.86751 2.87330 2.88136 Alpha virt. eigenvalues -- 2.88659 2.90299 2.91433 2.93905 2.94435 Alpha virt. eigenvalues -- 2.97033 2.98360 2.99078 3.01434 3.02892 Alpha virt. eigenvalues -- 3.03759 3.05835 3.06721 3.07356 3.09234 Alpha virt. eigenvalues -- 3.10370 3.10456 3.11480 3.12886 3.14804 Alpha virt. eigenvalues -- 3.16721 3.18711 3.19669 3.22294 3.23061 Alpha virt. eigenvalues -- 3.23878 3.25429 3.25840 3.27199 3.29730 Alpha virt. eigenvalues -- 3.31244 3.31849 3.33225 3.33838 3.35306 Alpha virt. eigenvalues -- 3.36403 3.37519 3.38802 3.39695 3.40903 Alpha virt. eigenvalues -- 3.42784 3.43081 3.43690 3.44286 3.45580 Alpha virt. eigenvalues -- 3.47367 3.47950 3.48807 3.50952 3.52947 Alpha virt. eigenvalues -- 3.54040 3.54758 3.55614 3.57308 3.58747 Alpha virt. eigenvalues -- 3.59193 3.62127 3.63643 3.65220 3.66193 Alpha virt. eigenvalues -- 3.68789 3.69695 3.70366 3.70909 3.71561 Alpha virt. eigenvalues -- 3.73519 3.77438 3.78418 3.79451 3.80688 Alpha virt. eigenvalues -- 3.81397 3.84276 3.86030 3.88568 3.89956 Alpha virt. eigenvalues -- 3.90392 3.92494 3.94247 3.94906 3.96508 Alpha virt. eigenvalues -- 3.97390 3.98733 4.00715 4.01352 4.02440 Alpha virt. eigenvalues -- 4.02956 4.03205 4.03755 4.05872 4.07720 Alpha virt. eigenvalues -- 4.07971 4.09530 4.10355 4.11425 4.12275 Alpha virt. eigenvalues -- 4.13717 4.14545 4.16474 4.17023 4.18614 Alpha virt. eigenvalues -- 4.19832 4.21360 4.21869 4.22317 4.23571 Alpha virt. eigenvalues -- 4.25073 4.26395 4.28300 4.30463 4.31878 Alpha virt. eigenvalues -- 4.32372 4.32761 4.34096 4.35484 4.37280 Alpha virt. eigenvalues -- 4.38410 4.41665 4.43190 4.44102 4.47477 Alpha virt. eigenvalues -- 4.49135 4.50084 4.53269 4.55061 4.56719 Alpha virt. eigenvalues -- 4.57374 4.59775 4.60219 4.62670 4.63128 Alpha virt. eigenvalues -- 4.64964 4.66188 4.68516 4.71334 4.71708 Alpha virt. eigenvalues -- 4.71867 4.72935 4.74573 4.75429 4.76506 Alpha virt. eigenvalues -- 4.79817 4.80801 4.82391 4.83264 4.86821 Alpha virt. eigenvalues -- 4.93379 4.96230 4.97909 5.00718 5.05222 Alpha virt. eigenvalues -- 5.07788 5.08572 5.09872 5.12540 5.16198 Alpha virt. eigenvalues -- 5.17545 5.17885 5.20837 5.22123 5.23394 Alpha virt. eigenvalues -- 5.24106 5.25574 5.27008 5.30197 5.31690 Alpha virt. eigenvalues -- 5.33564 5.34937 5.35445 5.37510 5.39000 Alpha virt. eigenvalues -- 5.39897 5.40616 5.41972 5.43714 5.45860 Alpha virt. eigenvalues -- 5.46211 5.50288 5.51524 5.53775 5.58739 Alpha virt. eigenvalues -- 5.60647 5.63580 5.65179 5.65395 5.67169 Alpha virt. eigenvalues -- 5.69594 5.71608 5.72887 5.74505 5.74992 Alpha virt. eigenvalues -- 5.79223 5.90197 6.03363 6.04674 6.36179 Alpha virt. eigenvalues -- 6.49792 6.56040 6.62095 6.66587 6.69125 Alpha virt. eigenvalues -- 6.71228 6.83393 6.89975 6.92229 6.95200 Alpha virt. eigenvalues -- 7.11169 7.23240 7.27539 7.35986 7.42275 Alpha virt. eigenvalues -- 7.50723 7.78105 22.61001 22.68810 23.60408 Alpha virt. eigenvalues -- 23.68959 23.72322 23.82771 44.17486 44.33526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156616 0.239013 0.300235 -0.023505 -0.015300 -0.050276 2 C 0.239013 4.977235 -0.045785 0.008471 -0.021175 0.005578 3 C 0.300235 -0.045785 4.851857 0.404264 0.410162 0.420901 4 H -0.023505 0.008471 0.404264 0.541500 -0.019990 -0.016936 5 H -0.015300 -0.021175 0.410162 -0.019990 0.536340 -0.015396 6 H -0.050276 0.005578 0.420901 -0.016936 -0.015396 0.545096 7 C 0.312861 -0.033610 -0.057235 -0.009247 0.007059 -0.006666 8 H -0.022830 -0.008434 0.008350 0.000061 -0.000301 -0.000155 9 H -0.033174 0.009713 -0.014455 0.003412 -0.000080 0.000580 10 H -0.031056 -0.014564 -0.000708 -0.000202 -0.000128 0.000365 11 C -0.052209 0.321236 -0.002735 -0.000338 0.000493 0.001603 12 H 0.010774 -0.049231 0.000698 -0.000011 0.000071 0.000246 13 H 0.009331 -0.029731 -0.000321 0.000025 -0.000026 -0.000082 14 H -0.017763 -0.023756 0.000557 -0.000022 -0.000034 0.000077 15 C -0.050805 0.328671 0.004322 0.000066 0.003979 -0.005522 16 H -0.006632 -0.025692 -0.005290 -0.000151 0.000176 0.000700 17 H 0.011357 -0.036816 -0.000193 0.000024 0.000201 -0.000089 18 H -0.014707 -0.028306 0.001360 0.000146 -0.004227 -0.000282 19 O 0.147805 0.001613 -0.005000 -0.002311 -0.000910 0.003408 20 H -0.011218 -0.000685 0.000924 0.000831 -0.000383 -0.000144 21 H -0.032840 -0.026471 0.001160 -0.000319 0.000400 -0.000308 22 O -0.048477 0.192048 0.000233 -0.000189 0.000157 0.000072 23 H 0.003305 -0.021260 -0.000603 0.000029 -0.000007 -0.000022 7 8 9 10 11 12 1 C 0.312861 -0.022830 -0.033174 -0.031056 -0.052209 0.010774 2 C -0.033610 -0.008434 0.009713 -0.014564 0.321236 -0.049231 3 C -0.057235 0.008350 -0.014455 -0.000708 -0.002735 0.000698 4 H -0.009247 0.000061 0.003412 -0.000202 -0.000338 -0.000011 5 H 0.007059 -0.000301 -0.000080 -0.000128 0.000493 0.000071 6 H -0.006666 -0.000155 0.000580 0.000365 0.001603 0.000246 7 C 4.880566 0.405282 0.419247 0.400804 0.002165 -0.005400 8 H 0.405282 0.516865 -0.018696 -0.015057 -0.003956 0.000740 9 H 0.419247 -0.018696 0.537046 -0.016268 -0.000183 -0.000086 10 H 0.400804 -0.015057 -0.016268 0.560130 0.002992 -0.000134 11 C 0.002165 -0.003956 -0.000183 0.002992 4.878447 0.414898 12 H -0.005400 0.000740 -0.000086 -0.000134 0.414898 0.560131 13 H 0.000400 -0.000206 0.000022 0.000077 0.403166 -0.017127 14 H 0.002010 0.000679 0.000288 -0.004332 0.413218 -0.016153 15 C 0.004087 0.000041 -0.000350 -0.000058 -0.048819 -0.008495 16 H -0.000075 0.000001 -0.000022 -0.000034 0.008706 -0.000232 17 H -0.000339 -0.000028 0.000016 -0.000003 -0.013272 0.000772 18 H 0.000181 -0.000093 -0.000002 -0.000069 -0.005123 0.000354 19 O -0.040556 -0.000022 -0.004700 0.004235 0.003312 0.000029 20 H 0.000327 -0.000553 0.003540 0.000150 -0.000414 -0.000014 21 H 0.009051 0.000399 -0.000840 0.000053 0.001376 -0.000372 22 O -0.017146 0.012379 -0.000116 0.000672 -0.021978 0.004437 23 H 0.001004 -0.000618 0.000044 -0.000068 -0.000073 -0.000131 13 14 15 16 17 18 1 C 0.009331 -0.017763 -0.050805 -0.006632 0.011357 -0.014707 2 C -0.029731 -0.023756 0.328671 -0.025692 -0.036816 -0.028306 3 C -0.000321 0.000557 0.004322 -0.005290 -0.000193 0.001360 4 H 0.000025 -0.000022 0.000066 -0.000151 0.000024 0.000146 5 H -0.000026 -0.000034 0.003979 0.000176 0.000201 -0.004227 6 H -0.000082 0.000077 -0.005522 0.000700 -0.000089 -0.000282 7 C 0.000400 0.002010 0.004087 -0.000075 -0.000339 0.000181 8 H -0.000206 0.000679 0.000041 0.000001 -0.000028 -0.000093 9 H 0.000022 0.000288 -0.000350 -0.000022 0.000016 -0.000002 10 H 0.000077 -0.004332 -0.000058 -0.000034 -0.000003 -0.000069 11 C 0.403166 0.413218 -0.048819 0.008706 -0.013272 -0.005123 12 H -0.017127 -0.016153 -0.008495 -0.000232 0.000772 0.000354 13 H 0.557630 -0.021625 -0.009588 0.000078 0.003374 0.000080 14 H -0.021625 0.549958 0.007448 -0.000350 -0.000070 -0.000249 15 C -0.009588 0.007448 4.883158 0.405920 0.414800 0.407419 16 H 0.000078 -0.000350 0.405920 0.536900 -0.019412 -0.016841 17 H 0.003374 -0.000070 0.414800 -0.019412 0.550895 -0.017733 18 H 0.000080 -0.000249 0.407419 -0.016841 -0.017733 0.570204 19 O -0.000153 -0.000027 -0.014865 0.007646 -0.000004 0.000350 20 H 0.000022 -0.000008 0.000672 -0.000234 0.000029 -0.000032 21 H -0.000173 0.000057 0.007832 0.000229 -0.000551 0.000067 22 O -0.001320 0.001354 -0.036193 0.001483 -0.003734 0.005746 23 H 0.001788 -0.000558 -0.004305 -0.000325 0.004699 0.000382 19 20 21 22 23 1 C 0.147805 -0.011218 -0.032840 -0.048477 0.003305 2 C 0.001613 -0.000685 -0.026471 0.192048 -0.021260 3 C -0.005000 0.000924 0.001160 0.000233 -0.000603 4 H -0.002311 0.000831 -0.000319 -0.000189 0.000029 5 H -0.000910 -0.000383 0.000400 0.000157 -0.000007 6 H 0.003408 -0.000144 -0.000308 0.000072 -0.000022 7 C -0.040556 0.000327 0.009051 -0.017146 0.001004 8 H -0.000022 -0.000553 0.000399 0.012379 -0.000618 9 H -0.004700 0.003540 -0.000840 -0.000116 0.000044 10 H 0.004235 0.000150 0.000053 0.000672 -0.000068 11 C 0.003312 -0.000414 0.001376 -0.021978 -0.000073 12 H 0.000029 -0.000014 -0.000372 0.004437 -0.000131 13 H -0.000153 0.000022 -0.000173 -0.001320 0.001788 14 H -0.000027 -0.000008 0.000057 0.001354 -0.000558 15 C -0.014865 0.000672 0.007832 -0.036193 -0.004305 16 H 0.007646 -0.000234 0.000229 0.001483 -0.000325 17 H -0.000004 0.000029 -0.000551 -0.003734 0.004699 18 H 0.000350 -0.000032 0.000067 0.005746 0.000382 19 O 7.401831 0.337858 0.305601 -0.061336 0.002205 20 H 0.337858 0.416958 -0.013560 0.001466 0.000101 21 H 0.305601 -0.013560 0.383831 0.103901 -0.005336 22 O -0.061336 0.001466 0.103901 7.910791 0.333443 23 H 0.002205 0.000101 -0.005336 0.333443 0.459593 Mulliken charges: 1 1 C 0.219496 2 C 0.281938 3 C -0.272699 4 H 0.114392 5 H 0.118917 6 H 0.117251 7 C -0.274770 8 H 0.126151 9 H 0.115065 10 H 0.113202 11 C -0.302511 12 H 0.104236 13 H 0.104357 14 H 0.109304 15 C -0.289416 16 H 0.113449 17 H 0.106076 18 H 0.101373 19 O -0.086009 20 H 0.264366 21 H 0.266813 22 O -0.377693 23 H 0.226714 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219496 2 C 0.281938 3 C 0.077861 7 C 0.079648 11 C 0.015386 15 C 0.031482 19 O 0.445169 22 O -0.150980 Electronic spatial extent (au): = 978.2184 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7010 Y= -0.2212 Z= -1.1178 Tot= 3.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3677 YY= -37.2700 ZZ= -46.3700 XY= -3.5700 XZ= 4.0952 YZ= 0.9956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3015 YY= 2.3993 ZZ= -6.7008 XY= -3.5700 XZ= 4.0952 YZ= 0.9956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2724 YYY= -5.2819 ZZZ= 12.8816 XYY= 1.2653 XXY= 9.0684 XXZ= -8.0344 XZZ= -0.0388 YZZ= 4.3748 YYZ= -4.5079 XYZ= 0.9333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3910 YYYY= -412.4545 ZZZZ= -347.7656 XXXY= 32.0651 XXXZ= 33.7033 YYYX= 38.0148 YYYZ= 28.7259 ZZZX= 6.9146 ZZZY= 6.3343 XXYY= -130.7682 XXZZ= -115.8188 YYZZ= -126.2143 XXYZ= 1.7983 YYXZ= 2.5074 ZZXY= 17.4212 N-N= 4.592018700453D+02 E-N=-1.810777610480D+03 KE= 3.860676079660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.271 -0.789 110.241 1.749 2.174 106.049 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15931 NPrTT= 39561 LenC2= 15759 LenP2D= 32796. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000471 0.000014323 -0.000018610 2 6 0.000001367 -0.000003445 -0.000000828 3 6 0.000067251 0.000195370 0.000310043 4 1 0.000168484 -0.000405626 0.000056578 5 1 0.000191752 0.000253521 -0.000221101 6 1 -0.000486566 -0.000027625 -0.000118069 7 6 0.000015573 0.000007131 -0.000005415 8 1 0.000011503 0.000004972 0.000000109 9 1 0.000024465 0.000006319 0.000002092 10 1 0.000004207 -0.000012532 0.000009324 11 6 0.000003180 -0.000004616 0.000003518 12 1 -0.000006540 0.000000996 0.000004964 13 1 -0.000000653 -0.000000992 0.000013766 14 1 0.000003360 -0.000010919 0.000005475 15 6 -0.000000644 -0.000009024 0.000016662 16 1 0.000012853 0.000013715 0.000007718 17 1 -0.000020224 0.000006842 0.000006640 18 1 0.000002374 -0.000011943 -0.000021496 19 8 -0.000006358 0.000003133 -0.000025002 20 1 0.000010931 -0.000011666 -0.000025376 21 1 0.000006979 0.000002688 -0.000011977 22 8 0.000011703 -0.000038386 0.000002770 23 1 -0.000014526 0.000027764 0.000008214 ------------------------------------------------------------------- Cartesian Forces: Max 0.000486566 RMS 0.000103913 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Pt168 Step number 1 out of a maximum of 40 Point Number: 98 Path Number: 2 CHANGE IN THE REACTION COORDINATE = 0.09888 NET REACTION COORDINATE UP TO THIS POINT = 9.78313 # OF POINTS ALONG THE PATH = 168 # OF STEPS = 1 Calculating another point on the path. PES minimum detected within a second-order step. Calculation of REVERSE path complete. Reaction path calculation complete. Energies reported relative to the TS energy of -388.112355 -------------------------------------------------------------------------- Summary of reaction path following -------------------------------------------------------------------------- Energy RxCoord 1 -0.02760 -9.78313 2 -0.02757 -9.68425 3 -0.02752 -9.58448 4 -0.02745 -9.48501 5 -0.02736 -9.38545 6 -0.02724 -9.28581 7 -0.02710 -9.18613 8 -0.02694 -9.08621 9 -0.02676 -8.98645 10 -0.02657 -8.88667 11 -0.02636 -8.78688 12 -0.02615 -8.68709 13 -0.02592 -8.58715 14 -0.02569 -8.48733 15 -0.02546 -8.38751 16 -0.02522 -8.28769 17 -0.02498 -8.18788 18 -0.02474 -8.08794 19 -0.02450 -7.98810 20 -0.02426 -7.88828 21 -0.02403 -7.78846 22 -0.02381 -7.68865 23 -0.02360 -7.58872 24 -0.02340 -7.48891 25 -0.02321 -7.38912 26 -0.02303 -7.28932 27 -0.02286 -7.18952 28 -0.02270 -7.08960 29 -0.02256 -6.98980 30 -0.02242 -6.88997 31 -0.02229 -6.79012 32 -0.02215 -6.69027 33 -0.02202 -6.59039 34 -0.02188 -6.49053 35 -0.02173 -6.39070 36 -0.02157 -6.29086 37 -0.02140 -6.19106 38 -0.02121 -6.09115 39 -0.02100 -5.99133 40 -0.02076 -5.89157 41 -0.02046 -5.79206 42 -0.02004 -5.69261 43 -0.01940 -5.59274 44 -0.01852 -5.49281 45 -0.01747 -5.39285 46 -0.01634 -5.29287 47 -0.01526 -5.19290 48 -0.01430 -5.09292 49 -0.01344 -4.99295 50 -0.01265 -4.89297 51 -0.01191 -4.79300 52 -0.01124 -4.69303 53 -0.01064 -4.59306 54 -0.01013 -4.49311 55 -0.00968 -4.39316 56 -0.00929 -4.29321 57 -0.00895 -4.19327 58 -0.00864 -4.09332 59 -0.00837 -3.99340 60 -0.00812 -3.89348 61 -0.00788 -3.79357 62 -0.00766 -3.69368 63 -0.00744 -3.59373 64 -0.00724 -3.49385 65 -0.00704 -3.39398 66 -0.00685 -3.29412 67 -0.00667 -3.19428 68 -0.00651 -3.09434 69 -0.00635 -2.99451 70 -0.00620 -2.89470 71 -0.00606 -2.79489 72 -0.00593 -2.69509 73 -0.00581 -2.59516 74 -0.00570 -2.49539 75 -0.00560 -2.39564 76 -0.00551 -2.29586 77 -0.00542 -2.19619 78 -0.00534 -2.09639 79 -0.00527 -1.99681 80 -0.00519 -1.89729 81 -0.00511 -1.79766 82 -0.00503 -1.69800 83 -0.00493 -1.59816 84 -0.00481 -1.49837 85 -0.00467 -1.39858 86 -0.00451 -1.29874 87 -0.00433 -1.19887 88 -0.00413 -1.09895 89 -0.00390 -0.99904 90 -0.00364 -0.89913 91 -0.00335 -0.79922 92 -0.00300 -0.69936 93 -0.00259 -0.59946 94 -0.00210 -0.49958 95 -0.00156 -0.39968 96 -0.00101 -0.29976 97 -0.00051 -0.19989 98 -0.00014 -0.10000 99 0.00000 0.00000 100 -0.00016 0.10000 101 -0.00069 0.19992 102 -0.00160 0.29986 103 -0.00290 0.39983 104 -0.00455 0.49980 105 -0.00648 0.59978 106 -0.00861 0.69975 107 -0.01083 0.79973 108 -0.01306 0.89970 109 -0.01520 0.99967 110 -0.01717 1.09963 111 -0.01895 1.19959 112 -0.02052 1.29952 113 -0.02190 1.39944 114 -0.02311 1.49936 115 -0.02420 1.59929 116 -0.02519 1.69924 117 -0.02608 1.79919 118 -0.02691 1.89915 119 -0.02766 1.99912 120 -0.02835 2.09908 121 -0.02897 2.19905 122 -0.02954 2.29901 123 -0.03006 2.39896 124 -0.03053 2.49890 125 -0.03096 2.59883 126 -0.03134 2.69878 127 -0.03169 2.79868 128 -0.03200 2.89857 129 -0.03230 2.99845 130 -0.03257 3.09833 131 -0.03283 3.19825 132 -0.03309 3.29813 133 -0.03334 3.39801 134 -0.03359 3.49788 135 -0.03384 3.59775 136 -0.03410 3.69770 137 -0.03434 3.79756 138 -0.03459 3.89742 139 -0.03483 3.99727 140 -0.03507 4.09713 141 -0.03530 4.19707 142 -0.03553 4.29691 143 -0.03574 4.39673 144 -0.03595 4.49655 145 -0.03614 4.59637 146 -0.03632 4.69630 147 -0.03650 4.79608 148 -0.03666 4.89586 149 -0.03681 4.99562 150 -0.03695 5.09539 151 -0.03707 5.19529 152 -0.03717 5.29497 153 -0.03726 5.39465 154 -0.03734 5.49431 155 -0.03740 5.59395 156 -0.03745 5.69378 157 -0.03750 5.79329 158 -0.03753 5.89272 159 -0.03756 5.99203 160 -0.03758 6.09116 161 -0.03760 6.19073 162 -0.03761 6.28948 163 -0.03762 6.38816 164 -0.03762 6.48553 165 -0.03764 6.58009 166 -0.03764 6.67551 167 -0.03763 6.76661 168 -0.03764 6.85435 169 -0.03764 6.94308 -------------------------------------------------------------------------- Total number of points: 168 Total number of gradient calculations: 169 Total number of Hessian calculations: 34 IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC-IRC Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.506348 0.568286 -0.013632 2 6 0 0.397992 -0.697647 -0.129897 3 6 0 -0.537893 1.213548 1.348386 4 1 0 -1.165880 2.102804 1.333586 5 1 0 -0.903150 0.530907 2.110464 6 1 0 0.472763 1.523072 1.613981 7 6 0 -0.326724 1.562339 -1.141082 8 1 0 -0.297394 1.076223 -2.113181 9 1 0 -1.132331 2.295917 -1.125873 10 1 0 0.605356 2.103491 -0.993155 11 6 0 1.843265 -0.324925 -0.425061 12 1 0 2.245800 0.321144 0.353989 13 1 0 2.446097 -1.231106 -0.452759 14 1 0 1.933388 0.178458 -1.383713 15 6 0 0.301010 -1.607135 1.090015 16 1 0 -0.730528 -1.851647 1.337487 17 1 0 0.836746 -2.533867 0.884962 18 1 0 0.768094 -1.144888 1.956772 19 8 0 -1.901027 -0.088381 -0.222499 20 1 0 -2.551858 0.519109 -0.610214 21 1 0 -1.656698 -0.827452 -0.872158 22 8 0 -0.183258 -1.375935 -1.282688 23 1 0 0.042580 -2.312315 -1.263730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.560107 0.000000 3 C 1.507465 2.591113 0.000000 4 H 2.145862 3.525621 1.088744 0.000000 5 H 2.161165 2.867321 1.086359 1.772971 0.000000 6 H 2.125888 2.824588 1.089850 1.760642 1.767492 7 C 1.513787 2.579776 2.522637 2.668383 3.459577 8 H 2.170199 2.750198 3.472627 3.699775 4.301568 9 H 2.147940 3.506463 2.765291 2.467257 3.693462 10 H 2.133589 2.938467 2.753512 2.924210 3.792237 11 C 2.547112 1.521466 3.343938 4.247548 3.834597 12 H 2.787568 2.164826 3.087742 3.971584 3.611799 13 H 3.485336 2.140923 4.257305 5.229948 4.570805 14 H 2.825136 2.167269 3.826617 4.548877 4.514359 15 C 2.569498 1.524716 2.954110 3.996841 2.657544 16 H 2.780621 2.181396 3.071261 3.978345 2.510747 17 H 3.497817 2.143396 4.018397 5.070552 3.731211 18 H 2.905454 2.165915 2.763685 3.830942 2.371701 19 O 1.555624 2.380182 2.453738 2.786240 2.611895 20 H 2.131300 3.226889 2.893858 2.864853 3.181268 21 H 2.002113 2.188504 3.216864 3.700352 3.362887 22 O 2.344117 1.458373 3.708603 4.462293 3.958254 23 H 3.187778 2.004756 4.426263 5.263050 4.512593 6 7 8 9 10 6 H 0.000000 7 C 2.868988 0.000000 8 H 3.832042 1.087265 0.000000 9 H 3.268090 1.089665 1.777512 0.000000 10 H 2.674252 1.087888 1.767681 1.753339 0.000000 11 C 3.074258 2.963664 3.065189 4.026676 2.784305 12 H 2.485130 3.223923 3.622831 4.183478 2.771753 13 H 3.968747 3.995705 3.950634 5.069331 3.847063 14 H 3.595494 2.661222 2.512866 3.734802 2.371067 15 C 3.178402 3.926501 4.221251 4.711522 4.266260 16 H 3.593479 4.238120 4.546112 4.840648 4.781171 17 H 4.137960 4.715657 4.827824 5.589950 5.008588 18 H 2.706056 4.257277 4.757427 4.995344 4.390959 19 O 3.406511 2.459086 2.739090 2.663054 3.417626 20 H 3.886299 2.514234 2.766205 2.331953 3.553154 21 H 4.029945 2.748137 2.647984 3.177226 3.704316 22 O 4.150337 2.945181 2.591491 3.795765 3.579406 23 H 4.814195 3.894146 3.509891 4.757649 4.459739 11 12 13 14 15 11 C 0.000000 12 H 1.089200 0.000000 13 H 1.088732 1.760807 0.000000 14 H 1.086521 1.771318 1.765337 0.000000 15 C 2.513577 2.835877 2.668885 3.460105 0.000000 16 H 3.473020 3.814029 3.698783 4.315403 1.088623 17 H 2.758381 3.227762 2.465095 3.702190 1.089905 18 H 2.738880 2.627124 2.937510 3.777300 1.087707 19 O 3.757220 4.206687 4.500702 4.015265 2.979643 20 H 4.479261 4.897591 5.297886 4.564184 3.943419 21 H 3.564010 4.248787 4.143882 3.763278 2.879349 22 O 2.438635 3.385130 2.761026 2.628028 2.432630 23 H 2.809902 3.795563 2.757459 3.129457 2.470664 16 17 18 19 20 16 H 0.000000 17 H 1.768206 0.000000 18 H 1.768867 1.755777 0.000000 19 O 2.629207 3.834354 3.604114 0.000000 20 H 3.568090 4.799881 4.514464 0.971056 0.000000 21 H 2.605628 3.495224 3.739415 1.013893 1.638033 22 O 2.718662 2.660812 3.384162 2.394269 3.107038 23 H 2.752497 2.301448 3.501555 3.131716 3.895530 21 22 23 21 H 0.000000 22 O 1.624929 0.000000 23 H 2.290348 0.963415 0.000000 Symmetry turned off by external request. Stoichiometry C6H15O2(1+) Framework group C1[X(C6H15O2)] Deg. of freedom 63 Full point group C1 NOp 1 Rotational constants (GHZ): 2.3535815 1.7398708 1.7280936 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.26932 -19.18237 -10.30125 -10.27956 -10.19620 Alpha occ. eigenvalues -- -10.19478 -10.18666 -10.18432 -1.16529 -1.07399 Alpha occ. eigenvalues -- -0.86576 -0.79233 -0.74277 -0.71696 -0.70115 Alpha occ. eigenvalues -- -0.63974 -0.61307 -0.55252 -0.53133 -0.50844 Alpha occ. eigenvalues -- -0.48918 -0.47050 -0.45860 -0.43545 -0.43006 Alpha occ. eigenvalues -- -0.42293 -0.41576 -0.40601 -0.40127 -0.39019 Alpha occ. eigenvalues -- -0.38116 -0.36487 -0.33607 Alpha virt. eigenvalues -- -0.01568 0.01904 0.02574 0.04651 0.06042 Alpha virt. eigenvalues -- 0.06990 0.07154 0.08343 0.08958 0.09688 Alpha virt. eigenvalues -- 0.09961 0.11474 0.11962 0.12264 0.12558 Alpha virt. eigenvalues -- 0.13952 0.14610 0.15159 0.15847 0.16701 Alpha virt. eigenvalues -- 0.17924 0.18969 0.19810 0.21762 0.23762 Alpha virt. eigenvalues -- 0.24143 0.25227 0.25802 0.28063 0.28341 Alpha virt. eigenvalues -- 0.28877 0.31574 0.32326 0.34820 0.35819 Alpha virt. eigenvalues -- 0.37055 0.37414 0.37827 0.38136 0.39737 Alpha virt. eigenvalues -- 0.40216 0.40568 0.41009 0.41114 0.41857 Alpha virt. eigenvalues -- 0.42529 0.43173 0.43408 0.44190 0.45127 Alpha virt. eigenvalues -- 0.45660 0.45811 0.46610 0.47885 0.48456 Alpha virt. eigenvalues -- 0.49486 0.52383 0.52892 0.54162 0.55560 Alpha virt. eigenvalues -- 0.57110 0.58784 0.60907 0.62874 0.64737 Alpha virt. eigenvalues -- 0.66293 0.66932 0.67798 0.70315 0.71017 Alpha virt. eigenvalues -- 0.74986 0.75688 0.76963 0.79508 0.81044 Alpha virt. eigenvalues -- 0.81994 0.83240 0.85127 0.85584 0.87961 Alpha virt. eigenvalues -- 0.88208 0.89506 0.91495 0.92870 0.94073 Alpha virt. eigenvalues -- 0.94896 0.95595 0.97688 0.98197 1.00397 Alpha virt. eigenvalues -- 1.01213 1.02045 1.02222 1.03731 1.04815 Alpha virt. eigenvalues -- 1.06353 1.07019 1.08240 1.09760 1.10234 Alpha virt. eigenvalues -- 1.11358 1.12814 1.13566 1.15447 1.17936 Alpha virt. eigenvalues -- 1.18347 1.20157 1.21992 1.22900 1.24004 Alpha virt. eigenvalues -- 1.25078 1.26189 1.27199 1.28024 1.29995 Alpha virt. eigenvalues -- 1.30225 1.31571 1.33202 1.33824 1.34759 Alpha virt. eigenvalues -- 1.36897 1.38174 1.40716 1.41363 1.43060 Alpha virt. eigenvalues -- 1.44426 1.45871 1.46568 1.46792 1.48124 Alpha virt. eigenvalues -- 1.49660 1.50854 1.51503 1.52154 1.52239 Alpha virt. eigenvalues -- 1.52680 1.54015 1.57150 1.57890 1.58345 Alpha virt. eigenvalues -- 1.59168 1.60635 1.63534 1.64848 1.65319 Alpha virt. eigenvalues -- 1.66606 1.67970 1.73463 1.74742 1.80179 Alpha virt. eigenvalues -- 1.81537 1.82703 1.84641 1.87382 1.90184 Alpha virt. eigenvalues -- 1.91695 1.92586 1.97030 2.00048 2.01566 Alpha virt. eigenvalues -- 2.01764 2.04350 2.05782 2.07279 2.09109 Alpha virt. eigenvalues -- 2.11879 2.15295 2.19401 2.22288 2.24750 Alpha virt. eigenvalues -- 2.27122 2.28480 2.31840 2.41876 2.42383 Alpha virt. eigenvalues -- 2.43777 2.45749 2.47461 2.48882 2.49983 Alpha virt. eigenvalues -- 2.51519 2.52297 2.54207 2.55023 2.55817 Alpha virt. eigenvalues -- 2.60195 2.64766 2.66398 2.67362 2.69068 Alpha virt. eigenvalues -- 2.71054 2.72414 2.74137 2.76334 2.76991 Alpha virt. eigenvalues -- 2.78281 2.78757 2.80095 2.80576 2.81438 Alpha virt. eigenvalues -- 2.83891 2.84162 2.86751 2.87330 2.88136 Alpha virt. eigenvalues -- 2.88659 2.90299 2.91433 2.93905 2.94435 Alpha virt. eigenvalues -- 2.97033 2.98360 2.99078 3.01434 3.02892 Alpha virt. eigenvalues -- 3.03759 3.05835 3.06721 3.07356 3.09234 Alpha virt. eigenvalues -- 3.10370 3.10456 3.11480 3.12886 3.14804 Alpha virt. eigenvalues -- 3.16721 3.18711 3.19669 3.22294 3.23061 Alpha virt. eigenvalues -- 3.23878 3.25429 3.25840 3.27199 3.29730 Alpha virt. eigenvalues -- 3.31244 3.31849 3.33225 3.33838 3.35306 Alpha virt. eigenvalues -- 3.36403 3.37519 3.38802 3.39695 3.40903 Alpha virt. eigenvalues -- 3.42784 3.43081 3.43690 3.44286 3.45580 Alpha virt. eigenvalues -- 3.47367 3.47950 3.48807 3.50952 3.52947 Alpha virt. eigenvalues -- 3.54040 3.54758 3.55614 3.57308 3.58747 Alpha virt. eigenvalues -- 3.59193 3.62127 3.63643 3.65220 3.66193 Alpha virt. eigenvalues -- 3.68789 3.69695 3.70366 3.70909 3.71561 Alpha virt. eigenvalues -- 3.73519 3.77438 3.78418 3.79451 3.80688 Alpha virt. eigenvalues -- 3.81397 3.84276 3.86030 3.88568 3.89956 Alpha virt. eigenvalues -- 3.90392 3.92494 3.94247 3.94906 3.96508 Alpha virt. eigenvalues -- 3.97390 3.98733 4.00715 4.01352 4.02440 Alpha virt. eigenvalues -- 4.02956 4.03205 4.03755 4.05872 4.07720 Alpha virt. eigenvalues -- 4.07971 4.09530 4.10355 4.11425 4.12275 Alpha virt. eigenvalues -- 4.13717 4.14545 4.16474 4.17023 4.18614 Alpha virt. eigenvalues -- 4.19832 4.21360 4.21869 4.22317 4.23571 Alpha virt. eigenvalues -- 4.25073 4.26395 4.28300 4.30463 4.31878 Alpha virt. eigenvalues -- 4.32372 4.32761 4.34096 4.35484 4.37280 Alpha virt. eigenvalues -- 4.38410 4.41665 4.43190 4.44102 4.47477 Alpha virt. eigenvalues -- 4.49135 4.50084 4.53269 4.55061 4.56719 Alpha virt. eigenvalues -- 4.57374 4.59775 4.60219 4.62670 4.63128 Alpha virt. eigenvalues -- 4.64964 4.66188 4.68516 4.71334 4.71708 Alpha virt. eigenvalues -- 4.71867 4.72935 4.74573 4.75429 4.76506 Alpha virt. eigenvalues -- 4.79817 4.80801 4.82391 4.83264 4.86821 Alpha virt. eigenvalues -- 4.93379 4.96230 4.97909 5.00718 5.05222 Alpha virt. eigenvalues -- 5.07788 5.08572 5.09872 5.12540 5.16198 Alpha virt. eigenvalues -- 5.17545 5.17885 5.20837 5.22123 5.23394 Alpha virt. eigenvalues -- 5.24106 5.25574 5.27008 5.30197 5.31690 Alpha virt. eigenvalues -- 5.33564 5.34937 5.35445 5.37510 5.39000 Alpha virt. eigenvalues -- 5.39897 5.40616 5.41972 5.43714 5.45860 Alpha virt. eigenvalues -- 5.46211 5.50288 5.51524 5.53775 5.58739 Alpha virt. eigenvalues -- 5.60647 5.63580 5.65179 5.65395 5.67169 Alpha virt. eigenvalues -- 5.69594 5.71608 5.72887 5.74505 5.74992 Alpha virt. eigenvalues -- 5.79223 5.90197 6.03363 6.04674 6.36179 Alpha virt. eigenvalues -- 6.49792 6.56040 6.62095 6.66587 6.69125 Alpha virt. eigenvalues -- 6.71228 6.83393 6.89975 6.92229 6.95200 Alpha virt. eigenvalues -- 7.11169 7.23240 7.27539 7.35986 7.42275 Alpha virt. eigenvalues -- 7.50723 7.78105 22.61001 22.68810 23.60408 Alpha virt. eigenvalues -- 23.68959 23.72322 23.82771 44.17486 44.33526 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.156616 0.239013 0.300235 -0.023505 -0.015300 -0.050276 2 C 0.239013 4.977235 -0.045785 0.008471 -0.021175 0.005578 3 C 0.300235 -0.045785 4.851857 0.404264 0.410162 0.420901 4 H -0.023505 0.008471 0.404264 0.541500 -0.019990 -0.016936 5 H -0.015300 -0.021175 0.410162 -0.019990 0.536340 -0.015396 6 H -0.050276 0.005578 0.420901 -0.016936 -0.015396 0.545096 7 C 0.312861 -0.033610 -0.057235 -0.009247 0.007059 -0.006666 8 H -0.022830 -0.008434 0.008350 0.000061 -0.000301 -0.000155 9 H -0.033174 0.009713 -0.014455 0.003412 -0.000080 0.000580 10 H -0.031056 -0.014564 -0.000708 -0.000202 -0.000128 0.000365 11 C -0.052209 0.321236 -0.002735 -0.000338 0.000493 0.001603 12 H 0.010774 -0.049231 0.000698 -0.000011 0.000071 0.000246 13 H 0.009331 -0.029731 -0.000321 0.000025 -0.000026 -0.000082 14 H -0.017763 -0.023756 0.000557 -0.000022 -0.000034 0.000077 15 C -0.050805 0.328671 0.004322 0.000066 0.003979 -0.005522 16 H -0.006632 -0.025692 -0.005290 -0.000151 0.000176 0.000700 17 H 0.011357 -0.036816 -0.000193 0.000024 0.000201 -0.000089 18 H -0.014707 -0.028306 0.001360 0.000146 -0.004227 -0.000282 19 O 0.147805 0.001613 -0.005000 -0.002311 -0.000910 0.003408 20 H -0.011218 -0.000685 0.000924 0.000831 -0.000383 -0.000144 21 H -0.032840 -0.026471 0.001160 -0.000319 0.000400 -0.000308 22 O -0.048477 0.192048 0.000233 -0.000189 0.000157 0.000072 23 H 0.003305 -0.021260 -0.000603 0.000029 -0.000007 -0.000022 7 8 9 10 11 12 1 C 0.312861 -0.022830 -0.033174 -0.031056 -0.052209 0.010774 2 C -0.033610 -0.008434 0.009713 -0.014564 0.321236 -0.049231 3 C -0.057235 0.008350 -0.014455 -0.000708 -0.002735 0.000698 4 H -0.009247 0.000061 0.003412 -0.000202 -0.000338 -0.000011 5 H 0.007059 -0.000301 -0.000080 -0.000128 0.000493 0.000071 6 H -0.006666 -0.000155 0.000580 0.000365 0.001603 0.000246 7 C 4.880566 0.405282 0.419247 0.400804 0.002165 -0.005400 8 H 0.405282 0.516865 -0.018696 -0.015057 -0.003956 0.000740 9 H 0.419247 -0.018696 0.537046 -0.016268 -0.000183 -0.000086 10 H 0.400804 -0.015057 -0.016268 0.560130 0.002992 -0.000134 11 C 0.002165 -0.003956 -0.000183 0.002992 4.878447 0.414898 12 H -0.005400 0.000740 -0.000086 -0.000134 0.414898 0.560131 13 H 0.000400 -0.000206 0.000022 0.000077 0.403166 -0.017127 14 H 0.002010 0.000679 0.000288 -0.004332 0.413218 -0.016153 15 C 0.004087 0.000041 -0.000350 -0.000058 -0.048819 -0.008495 16 H -0.000075 0.000001 -0.000022 -0.000034 0.008706 -0.000232 17 H -0.000339 -0.000028 0.000016 -0.000003 -0.013272 0.000772 18 H 0.000181 -0.000093 -0.000002 -0.000069 -0.005123 0.000354 19 O -0.040556 -0.000022 -0.004700 0.004235 0.003312 0.000029 20 H 0.000327 -0.000553 0.003540 0.000150 -0.000414 -0.000014 21 H 0.009051 0.000399 -0.000840 0.000053 0.001376 -0.000372 22 O -0.017146 0.012379 -0.000116 0.000672 -0.021978 0.004437 23 H 0.001004 -0.000618 0.000044 -0.000068 -0.000073 -0.000131 13 14 15 16 17 18 1 C 0.009331 -0.017763 -0.050805 -0.006632 0.011357 -0.014707 2 C -0.029731 -0.023756 0.328671 -0.025692 -0.036816 -0.028306 3 C -0.000321 0.000557 0.004322 -0.005290 -0.000193 0.001360 4 H 0.000025 -0.000022 0.000066 -0.000151 0.000024 0.000146 5 H -0.000026 -0.000034 0.003979 0.000176 0.000201 -0.004227 6 H -0.000082 0.000077 -0.005522 0.000700 -0.000089 -0.000282 7 C 0.000400 0.002010 0.004087 -0.000075 -0.000339 0.000181 8 H -0.000206 0.000679 0.000041 0.000001 -0.000028 -0.000093 9 H 0.000022 0.000288 -0.000350 -0.000022 0.000016 -0.000002 10 H 0.000077 -0.004332 -0.000058 -0.000034 -0.000003 -0.000069 11 C 0.403166 0.413218 -0.048819 0.008706 -0.013272 -0.005123 12 H -0.017127 -0.016153 -0.008495 -0.000232 0.000772 0.000354 13 H 0.557630 -0.021625 -0.009588 0.000078 0.003374 0.000080 14 H -0.021625 0.549958 0.007448 -0.000350 -0.000070 -0.000249 15 C -0.009588 0.007448 4.883158 0.405920 0.414800 0.407419 16 H 0.000078 -0.000350 0.405920 0.536900 -0.019412 -0.016841 17 H 0.003374 -0.000070 0.414800 -0.019412 0.550895 -0.017733 18 H 0.000080 -0.000249 0.407419 -0.016841 -0.017733 0.570204 19 O -0.000153 -0.000027 -0.014865 0.007646 -0.000004 0.000350 20 H 0.000022 -0.000008 0.000672 -0.000234 0.000029 -0.000032 21 H -0.000173 0.000057 0.007832 0.000229 -0.000551 0.000067 22 O -0.001320 0.001354 -0.036193 0.001483 -0.003734 0.005746 23 H 0.001788 -0.000558 -0.004305 -0.000325 0.004699 0.000382 19 20 21 22 23 1 C 0.147805 -0.011218 -0.032840 -0.048477 0.003305 2 C 0.001613 -0.000685 -0.026471 0.192048 -0.021260 3 C -0.005000 0.000924 0.001160 0.000233 -0.000603 4 H -0.002311 0.000831 -0.000319 -0.000189 0.000029 5 H -0.000910 -0.000383 0.000400 0.000157 -0.000007 6 H 0.003408 -0.000144 -0.000308 0.000072 -0.000022 7 C -0.040556 0.000327 0.009051 -0.017146 0.001004 8 H -0.000022 -0.000553 0.000399 0.012379 -0.000618 9 H -0.004700 0.003540 -0.000840 -0.000116 0.000044 10 H 0.004235 0.000150 0.000053 0.000672 -0.000068 11 C 0.003312 -0.000414 0.001376 -0.021978 -0.000073 12 H 0.000029 -0.000014 -0.000372 0.004437 -0.000131 13 H -0.000153 0.000022 -0.000173 -0.001320 0.001788 14 H -0.000027 -0.000008 0.000057 0.001354 -0.000558 15 C -0.014865 0.000672 0.007832 -0.036193 -0.004305 16 H 0.007646 -0.000234 0.000229 0.001483 -0.000325 17 H -0.000004 0.000029 -0.000551 -0.003734 0.004699 18 H 0.000350 -0.000032 0.000067 0.005746 0.000382 19 O 7.401831 0.337858 0.305601 -0.061336 0.002205 20 H 0.337858 0.416958 -0.013560 0.001466 0.000101 21 H 0.305601 -0.013560 0.383831 0.103901 -0.005336 22 O -0.061336 0.001466 0.103901 7.910791 0.333443 23 H 0.002205 0.000101 -0.005336 0.333443 0.459593 Mulliken charges: 1 1 C 0.219496 2 C 0.281938 3 C -0.272699 4 H 0.114392 5 H 0.118917 6 H 0.117251 7 C -0.274770 8 H 0.126151 9 H 0.115065 10 H 0.113202 11 C -0.302511 12 H 0.104236 13 H 0.104357 14 H 0.109304 15 C -0.289416 16 H 0.113449 17 H 0.106076 18 H 0.101373 19 O -0.086009 20 H 0.264366 21 H 0.266813 22 O -0.377693 23 H 0.226714 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.219496 2 C 0.281938 3 C 0.077861 7 C 0.079648 11 C 0.015386 15 C 0.031482 19 O 0.445169 22 O -0.150980 APT charges: 1 1 C 0.209167 2 C 0.209232 3 C -1.042408 4 H 0.481715 5 H 0.342498 6 H 0.292230 7 C -1.085715 8 H 0.344604 9 H 0.469287 10 H 0.317272 11 C -1.049954 12 H 0.279352 13 H 0.462365 14 H 0.327716 15 C -1.084811 16 H 0.326277 17 H 0.456841 18 H 0.305799 19 O -0.599058 20 H 0.736619 21 H 0.392035 22 O -0.756238 23 H 0.665176 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.209167 2 C 0.209232 3 C 0.074036 7 C 0.045448 11 C 0.019479 15 C 0.004105 19 O 0.529595 22 O -0.091062 Electronic spatial extent (au): = 978.2184 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.7010 Y= -0.2212 Z= -1.1178 Tot= 3.8724 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.3677 YY= -37.2700 ZZ= -46.3700 XY= -3.5700 XZ= 4.0952 YZ= 0.9956 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3015 YY= 2.3993 ZZ= -6.7008 XY= -3.5700 XZ= 4.0952 YZ= 0.9956 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -19.2724 YYY= -5.2819 ZZZ= 12.8816 XYY= 1.2653 XXY= 9.0684 XXZ= -8.0344 XZZ= -0.0388 YZZ= 4.3748 YYZ= -4.5079 XYZ= 0.9333 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.3910 YYYY= -412.4545 ZZZZ= -347.7656 XXXY= 32.0651 XXXZ= 33.7033 YYYX= 38.0148 YYYZ= 28.7259 ZZZX= 6.9146 ZZZY= 6.3343 XXYY= -130.7682 XXZZ= -115.8188 YYZZ= -126.2143 XXYZ= 1.7983 YYXZ= 2.5074 ZZXY= 17.4212 N-N= 4.592018700453D+02 E-N=-1.810777610480D+03 KE= 3.860676079660D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 111.271 -0.789 110.241 1.749 2.174 106.049 This type of calculation cannot be archived. WE MIGHT AS WELL ATTEMPT TO INTRODUCE A NEW PLANET INTO THE SOLAR SYSTEM, OR TO ANNIHILATE ONE ALREADYIN EXISTENCE, AS TO CREATE OR DESTROY A PARTICLE OF HYDROGEN. ALL THE CHANGES WE CAN PRODUCE CONSIST IN SEPARATING PARTICLES THAT ARE IN A STATE OF ... COMBINATION, AND JOINING THOSE THAT WERE PREVIOUSLY AT A DISTANCE. -- JOHN DALTON, 1810 Writing WrtUnf unformatted file "rawbinaryarray.baf" Gaussian matrix elements Version 2 NLab=11 Len12L=8 Len4L=8 Write SHELL TO ATOM MAP from file 0 offset 0 length 178 to matrix element file. Write SHELL TYPES from file 0 offset 0 length 178 to matrix element file. Write NUMBER OF PRIMITIVES PER SHELL from file 0 offset 0 length 178 to matrix element file. Write PRIMITIVE EXPONENTS from file 0 offset 0 length 280 to matrix element file. Write CONTRACTION COEFFICIENTS from file 0 offset 0 length 280 to matrix element file. Write P(S=P) CONTRACTION COEFFICIENTS from file 0 offset 0 length 280 to matrix element file. Write COORDINATES OF EACH SHELL from file 0 offset 0 length 534 to matrix element file. Write BONDS PER ATOM from file 0 offset 0 length 23 to matrix element file. Write BONDED ATOMS from file 0 offset 0 length 42 to matrix element file. Write BOND TYPES from file 0 offset 0 length 42 to matrix element file. Write ONIOM CHARGE/MULT from file 0 offset 0 length 32 to matrix element file. Write ONIOM ATOM LAYERS from file 0 offset 0 length 23 to matrix element file. Write ONIOM ATOM MODIFIERS from file 0 offset 0 length 23 to matrix element file. Write ONIOM ATOM TYPES from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK ATOMS from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK CHARGES from file 0 offset 0 length 23 to matrix element file. Write ONIOM LINK DISTANCES from file 0 offset 0 length 92 to matrix element file. Write SYMINF INTS from file 0 offset 0 length 26 to matrix element file. Write ROTTR TO SO from file 0 offset 0 length 12 to matrix element file. Write GAUSSIAN SCALARS from file 501 offset 0 to matrix element file. Write OPTIMIZATION FLAGS from file 0 offset 0 length 23 to matrix element file. Write INTEGER ISO from file 0 offset 0 length 23 to matrix element file. Write INTEGER SPIN from file 0 offset 0 length 23 to matrix element file. Write REAL ZEFFECTIVE from file 0 offset 0 length 23 to matrix element file. Write REAL GFACTOR from file 0 offset 0 length 23 to matrix element file. Write REAL ZNUCLEAR from file 0 offset 0 length 23 to matrix element file. Write MULLIKEN CHARGES from file 0 offset 0 length 23 to matrix element file. Write NUCLEAR GRADIENT from file 10584 offset 0 length 69 to matrix element file. Array NUCLEAR FORCE CONSTANTS on file 10585 does not exist. Write ELECTRIC DIPOLE MOMENT from file 0 offset 0 length 3 to matrix element file. Write ELECTRIC DIPOLE POLARIZABILITY from file 0 offset 0 length 6 to matrix element file. Write ELECTRIC DIPOLE DERIVATIVES from file 0 offset 0 length 207 to matrix element file. Write NON-ADIABATIC COUPLING from file 10810 offset 0 length 69 to matrix element file. Write TRAJ SCALARS from file 0 offset 0 length 16 to matrix element file. Write TRAJ NSTEP from file 0 offset 0 length 1 to matrix element file. Write TRAJ RESULTS from file 0 offset 0 length 23660 to matrix element file. Write FINITE EM FIELD from file 10521 offset 0 length 35 to matrix element file. Write OVERLAP from file 10514 offset 0 length 105111 to matrix element file. Write CORE HAMILTONIAN ALPHA from file 10515 offset 0 length 105111 to matrix element file. Write CORE HAMILTONIAN BETA from file 10515 offset 105111 length 105111 to matrix element file. Write KINETIC ENERGY from file 10516 offset 0 length 105111 to matrix element file. Write ORTHOGONAL BASIS from file 10685 offset 0 length 209764 to matrix element file. Write DIPOLE INTEGRALS from file 10518 offset 0 length 315333 to matrix element file. Array DIP VEL INTEGRALS on file 10572 does not exist. Array R X DEL INTEGRALS on file 10572 does not exist. Write ALPHA ORBITAL ENERGIES from file 0 offset 0 length 458 to matrix element file. Write ALPHA MO COEFFICIENTS from file 10524 offset 0 length 209764 to matrix element file. Write ALPHA DENSITY MATRIX from file 0 offset 0 length 105111 to matrix element file. Write ALPHA FOCK MATRIX from file 10536 offset 0 length 105111 to matrix element file. Write ENERGY-WEIGHTED DENSITY from file 10571 offset 0 length 105111 to matrix element file. Write ALPHA SCF DENSITY MATRIX from file 0 offset 0 length 105111 to matrix element file. Write TRANS MO COEFFICIENTS from file 10548 offset 0 length 209764 to matrix element file. No 2e integrals to process. Job cpu time: 36 days 13 hours 52 minutes 3.3 seconds. Elapsed time: 0 days 6 hours 56 minutes 22.2 seconds. File lengths (MBytes): RWF= 912 Int= 0 D2E= 0 Chk= 40 Scr= 16 Normal termination of Gaussian 16 at Tue Jun 13 00:27:56 2023.