copyright (c) 1992 by Gaussian, Inc., and is based on the Gaussian 90(TM) system copyright (c) 1990 by Gaussian, Inc., on the Gaussian 88(TM) system copyright (c) 1988 by Gaussian, Inc., on the Gaussian 86(TM) system copyright (c) 1986 by Carnegie Mellon University, and on the Gaussian 82(TM) system copyright (c) 1983 by Carnegie Mellon University. All rights reserved. This software is provided under license and may be used, copied transmitted, or stored only in accord with that written license. Cite this work as: Gaussian 92, Revision B, M. J. Frisch, G. W. Trucks, M. Head-Gordon, P. M. W. Gill, M. W. Wong, J. B. Foresman, B. G. Johnson, H. B. Schlegel, M. A. Robb, E. S. Replogle, R. Gomperts, J. L. Andres, K. Raghavachari, J. S. Binkley, C. Gonzalez, R. L. Martin, D. J. Fox, D. J. Defrees, J. Baker, J. J. P. Stewart, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 1992. ************************************* Gaussian 92: SGI-G92RevB 3-Mar-1992 30-Apr-1993 ************************************* %Mem=2000000 Default route: MAXDISK=200000000 ------------------------------------------------ #N RHF/6-31G NOSYMM SCF=DIRECT OPT(CALCFC,EF,TS) ------------------------------------------------ 1/5=1,10=4/1,13; 2/12=2,15=1/2; 3/5=1,6=6,11=1,25=1,30=1,31=1/1,2,3; 4/7=1/1; 5/5=2,38=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 8/6=4,11=10,27=200000000/1; 11/6=1,8=1,9=11,15=111,16=11,31=1/1,2,10; 10/6=1,7=6,31=1/2; 7/10=1,18=20,25=1,30=1/1,2,3,16; 1/5=1,10=4/13(1); 99//99; 2/15=1/2; 3/5=1,6=6,11=1,25=1,30=1,31=1/1,2,3; 4/5=5,7=1,16=2/1; 5/5=2,38=4/2; 7/30=1/1,2,3,16; 1/5=1/13(-5); 3/5=1,6=6,11=1,25=1,30=1,31=1,39=1/1,3; 6/7=2,8=2,9=2,10=2,28=1/1; 99/9=1/99; ----------------------------- ts90-g,restart h-bonding2,mp2 ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 R2 C 1 R3 2 A3 H 1 R4 2 A4 3 T4 0 H 1 R5 2 A5 3 T5 0 C 3 R6 1 A6 2 T6 0 H 3 R7 1 A7 2 T7 0 O 2 R8 1 A8 3 T8 0 C 8 R9 2 A9 1 T9 0 O 9 R10 8 A10 2 T10 0 H 2 R11 1 A11 3 T11 0 H 9 1.08995 8 A12 2 T12 0 O 6 R13 3 A13 1 T13 0 C 6 R14 3 A14 1 T14 0 H 6 R15 3 A15 1 T15 0 H 13 R16 6 A16 3 T16 0 F 14 R17 6 A17 3 T17 0 F 14 R18 6 A18 3 T18 0 F 14 R19 6 A19 3 T19 0 Variables: R2 2.038 R3 1.34946 R4 1.07339 R5 1.07105 R6 1.5122 R7 1.07517 R8 1.85926 R9 1.25453 R10 1.22729 R11 1.00373 R13 1.38307 R14 1.52036 R15 1.08503 R16 0.95009 R17 1.31713 R18 1.32649 R19 1.31407 A3 69.6581 A4 105.7466 A5 98.4832 A6 123.2628 A7 119.94 A8 161.7559 A9 102.1102 A10 123.8896 A11 96.3204 A12 116.3615 A13 112.7765 A14 110.5439 A15 108.3277 A16 109.2419 A17 111.9671 A18 109.5429 A19 111.2512 T4 -117.6291 T5 120.1085 T6 86.8195 T7 -97.4611 T8 170.4471 T9 -79.8215 T10 -0.3494 T11 93.1776 T12 179.7049 T13 -16.6555 T14 102.964 T15 -141.0056 T16 -73.0384 T17 -63.954 T18 55.5179 T19 174.7088 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH INITIALIZATION PASS --------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 2.038 Frozen ! ! R3 1.3495 Frozen ! ! R4 1.0734 Frozen ! ! R5 1.0711 Frozen ! ! R6 1.5122 Frozen ! ! R7 1.0752 Frozen ! ! R8 1.8593 Frozen ! ! R9 1.2545 Frozen ! ! R10 1.2273 Frozen ! ! R11 1.0037 Frozen ! ! R13 1.3831 Frozen ! ! R14 1.5204 Frozen ! ! R15 1.085 Frozen ! ! R16 0.9501 Frozen ! ! R17 1.3171 Frozen ! ! R18 1.3265 Frozen ! ! R19 1.3141 Frozen ! ! A3 69.6581 Frozen ! ! A4 105.7466 Frozen ! ! A5 98.4832 Frozen ! ! A6 123.2628 Frozen ! ! A7 119.94 Frozen ! ! A8 161.7559 Frozen ! ! A9 102.1102 Frozen ! ! A10 123.8896 Frozen ! ! A11 96.3204 Frozen ! ! A12 116.3615 Frozen ! ! A13 112.7765 Frozen ! ! A14 110.5439 Frozen ! ! A15 108.3277 Frozen ! ! A16 109.2419 Frozen ! ! A17 111.9671 Frozen ! ! A18 109.5429 Frozen ! ! A19 111.2512 Frozen ! ! T4 -117.6291 Frozen ! ! T5 120.1085 Frozen ! ! T6 86.8195 Frozen ! ! T7 -97.4611 Frozen ! ! T8 170.4471 Frozen ! ! T9 -79.8215 Frozen ! ! T10 -0.3494 Frozen ! ! T11 93.1776 Frozen ! ! T12 179.7049 Frozen ! ! T13 -16.6555 Frozen ! ! T14 102.964 Frozen ! ! T15 -141.0056 Frozen ! ! T16 -73.0384 Frozen ! ! T17 -63.954 Frozen ! ! T18 55.5179 Frozen ! ! T19 174.7088 Frozen ! ------------------------------------------------------------------------ *************************************************** ** O P T I M I Z A T I O N P A R A M E T E R S ** ** MAXIMUM NO. OF ITERATIONS : 40 ** ** MAXIMUM ALLOWED STEP LENGTH : 0.300000 ** ** STEPS BEFORE HESSIAN REEVALUATED : 999999 ** *************************************************** EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.038000( 1) 3 3 C 1 1.349460( 2) 2 69.658( 19) 4 4 H 1 1.073390( 3) 2 105.747( 20) 3 -117.629( 36) 0 5 5 H 1 1.071050( 4) 2 98.483( 21) 3 120.109( 37) 0 6 6 C 3 1.512200( 5) 1 123.263( 22) 2 86.820( 38) 0 7 7 H 3 1.075170( 6) 1 119.940( 23) 2 -97.461( 39) 0 8 8 O 2 1.859260( 7) 1 161.756( 24) 3 170.447( 40) 0 9 9 C 8 1.254530( 8) 2 102.110( 25) 1 -79.822( 41) 0 10 10 O 9 1.227290( 9) 8 123.890( 26) 2 -0.349( 42) 0 11 11 H 2 1.003730( 10) 1 96.320( 27) 3 93.178( 43) 0 12 12 H 9 1.089950( 11) 8 116.362( 28) 2 179.705( 44) 0 13 13 O 6 1.383070( 12) 3 112.776( 29) 1 -16.655( 45) 0 14 14 C 6 1.520360( 13) 3 110.544( 30) 1 102.964( 46) 0 15 15 H 6 1.085030( 14) 3 108.328( 31) 1 -141.006( 47) 0 16 16 H 13 0.950090( 15) 6 109.242( 32) 3 -73.038( 48) 0 17 17 F 14 1.317130( 16) 6 111.967( 33) 3 -63.954( 49) 0 18 18 F 14 1.326490( 17) 6 109.543( 34) 3 55.518( 50) 0 19 19 F 14 1.314070( 18) 6 111.251( 35) 3 174.709( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.038000 3 6 1.265301 0.000000 0.469101 4 1 -0.479099 0.915300 -0.291300 5 1 -0.531402 -0.916404 -0.158001 6 6 2.018599 -1.262499 0.823201 7 1 1.810501 0.923799 0.542201 8 8 -0.573999 0.096599 3.803798 9 6 -0.657901 1.335004 3.985898 10 8 -0.390699 2.172306 3.129295 11 1 -0.055300 0.996095 2.148499 12 1 -0.989399 1.657703 4.972794 13 8 1.187695 -2.358302 0.970501 14 6 3.019699 -1.610000 -0.266999 15 1 2.599696 -1.073000 1.719698 16 1 0.702295 -2.276201 1.783100 17 9 2.426802 -1.889701 -1.409396 18 9 3.827699 -0.578303 -0.472698 19 9 3.759800 -2.640001 0.076701 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.038000 0.000000 3 C 1.349460 2.015547 0.000000 4 H 1.073390 2.548127 2.111615 0.000000 5 H 1.071050 2.438156 2.112154 1.837292 0.000000 6 C 2.519188 2.672898 1.512200 3.496201 2.754096 7 H 2.103640 2.523635 1.075170 2.436609 3.059597 8 O 3.848075 1.859260 3.809535 4.177212 4.089479 9 C 4.254697 2.451403 4.224784 4.301458 4.717704 10 O 3.829366 2.462211 3.812857 3.645319 4.512897 11 H 2.368821 1.003730 2.357237 2.477651 3.033853 12 H 5.334377 3.512821 5.302349 5.340624 5.758546 13 O 2.813197 2.848115 2.412263 3.884175 2.511549 14 C 3.432488 4.125979 2.492360 4.315011 3.619845 15 H 3.296530 2.830382 2.120361 4.180482 3.654319 16 H 2.975526 2.395680 2.687873 3.985538 2.671878 17 F 3.383302 4.620052 2.906683 4.190755 3.356228 18 F 3.899892 4.614035 2.790574 4.562047 4.383505 19 F 4.594734 4.995237 3.653233 5.544714 4.630366 6 7 8 9 10 6 C 0.000000 7 H 2.214083 0.000000 8 O 4.177640 4.124089 0.000000 9 C 4.890125 4.256894 1.254530 0.000000 10 O 4.787554 3.618993 2.190231 1.227290 0.000000 11 H 3.340467 2.463053 1.954010 1.963166 1.567777 12 H 5.898709 5.292279 1.994030 1.089950 2.005430 13 O 1.383070 3.368013 4.142182 5.112665 5.261000 14 C 1.520360 2.921832 5.691971 6.347041 6.121395 15 H 1.085030 2.448782 3.972880 4.641775 4.632649 16 H 1.918764 3.606654 3.367837 4.443338 4.774526 17 F 2.354677 3.479129 6.334634 7.001665 6.711030 18 F 2.328158 2.712087 6.174047 6.607604 6.191534 19 F 2.342339 4.088658 6.337353 7.113266 7.050055 11 12 13 14 15 11 H 0.000000 12 H 3.047444 0.000000 13 O 3.766257 6.073416 0.000000 14 C 4.699147 7.362486 2.334010 0.000000 15 H 3.393233 5.560664 2.051108 2.100414 0.000000 16 H 3.378667 5.339624 0.950090 3.164980 2.247631 17 F 5.210304 8.061443 2.723763 1.317130 3.238537 18 F 4.942376 7.606415 3.495832 1.326490 2.561117 19 F 5.662908 8.062064 2.737509 1.314070 2.549661 16 17 18 19 16 H 0.000000 17 F 3.649019 0.000000 18 F 4.211845 2.135341 0.000000 19 F 3.520296 2.132679 2.134725 0.000000 Interatomic angles: O2-C1-C3= 69.6581 O2-C1-H4=105.7466 C3-C1-H4=120.8535 O2-C1-H5= 98.4832 C3-C1-H5=121.097 H4-C1-H5=117.9117 C1-C3-C6=123.2628 C1-C3-H7=119.94 C6-C3-H7=116.6675 C1-O2-O8=161.7559 O2-O8-C9=102.1102 O8-C9-O10=123.8896 C1-O2-H11= 96.3204 O8-O2-H11= 80.0305 O8-C9-H12=116.3615 O10-C9-H12=119.7489 C3-C6-O13=112.7765 C3-C6-C14=110.5439 O13-C6-C14=106.9095 C3-C6-H15=108.3277 O13-C6-H15=111.8466 C14-C6-H15=106.245 C6-O13-H16=109.2419 C6-C14-F17=111.9671 C6-C14-F18=109.5429 F17-C14-F18=107.7497 C6-C14-F19=111.2512 F17-C14-F19=108.2964 F18-C14-F19=107.8859 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0267290 0.3890084 0.3789722 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 784.1966576414 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.402D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. PROJECTED INDO GUESS. Alpha deviation from unit magnitude is 1.04D-14 for orbital 95. Alpha deviation from orthogonality is 1.06D-14 for orbitals 83 72. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.668396562 A.U. AFTER 20 CYCLES CONVG = 0.5983D-08 -V/T = 1.9992 S**2 = 0.0000 KE= 7.913301347927D+02 PE=-3.441419609600D+03 EE= 1.075224420603D+03 Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha eigenvalues -- -26.36916 -26.36256 -26.36215 -20.72974 -20.61100 Alpha eigenvalues -- -20.58393 -20.56007 -11.54629 -11.38995 -11.36482 Alpha eigenvalues -- -11.33527 -11.32453 -1.78591 -1.67393 -1.67112 Alpha eigenvalues -- -1.49482 -1.44617 -1.39315 -1.34143 -1.15238 Alpha eigenvalues -- -1.07195 -0.95642 -0.87916 -0.85523 -0.84771 Alpha eigenvalues -- -0.82784 -0.80779 -0.77197 -0.76489 -0.73554 Alpha eigenvalues -- -0.72140 -0.71635 -0.68539 -0.68334 -0.67923 Alpha eigenvalues -- -0.66936 -0.66655 -0.64238 -0.63761 -0.62054 Alpha eigenvalues -- -0.60569 -0.58691 -0.55577 -0.53219 -0.50799 Alpha eigenvalues -- -0.46228 -0.44682 -0.38362 0.03920 0.11185 Alpha eigenvalues -- 0.18597 0.18719 0.22645 0.24244 0.28037 Alpha eigenvalues -- 0.28197 0.28935 0.32514 0.34044 0.36325 Alpha eigenvalues -- 0.40281 0.41903 0.43036 0.45593 0.46776 Alpha eigenvalues -- 0.48575 0.49420 0.66783 0.70255 0.72290 Alpha eigenvalues -- 0.72923 0.75257 0.79070 0.79504 0.82276 Alpha eigenvalues -- 0.85705 0.86934 0.90362 0.91234 0.92360 Alpha eigenvalues -- 0.95798 1.01141 1.04736 1.08608 1.10044 Alpha eigenvalues -- 1.13139 1.13286 1.14905 1.16106 1.17164 Alpha eigenvalues -- 1.19859 1.20245 1.24609 1.26379 1.33081 Alpha eigenvalues -- 1.34262 1.36091 1.38302 1.42282 1.45123 Alpha eigenvalues -- 1.45899 1.47800 1.49576 1.52034 1.53819 Alpha eigenvalues -- 1.58530 1.59775 1.63109 1.67492 1.69417 Alpha eigenvalues -- 1.73289 1.75640 1.82033 1.83293 1.88953 Alpha eigenvalues -- 1.97607 2.09405 2.10921 2.16399 2.50606 Alpha eigenvalues -- 2.55484 2.87212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.106112 -0.008480 0.438394 0.389732 0.392531 -0.053602 2 O -0.008480 8.313211 0.000508 -0.003298 -0.003136 -0.012046 3 C 0.438394 0.000508 5.450388 -0.043408 -0.038435 0.186880 4 H 0.389732 -0.003298 -0.043408 0.431091 -0.012933 0.002043 5 H 0.392531 -0.003136 -0.038435 -0.012933 0.394560 -0.003539 6 C -0.053602 -0.012046 0.186880 0.002043 -0.003539 5.255414 7 H -0.031317 -0.003501 0.376152 -0.000978 0.001630 -0.022103 8 O 0.005250 -0.000653 0.006988 -0.000047 -0.000026 -0.000324 9 C 0.000336 -0.003202 0.000341 0.000009 0.000002 0.000024 10 O -0.000089 -0.056184 -0.000212 0.000204 -0.000003 -0.000004 11 H -0.000601 0.138832 0.001415 0.000056 0.000222 0.000334 12 H 0.000031 0.000211 0.000040 0.000000 0.000000 0.000000 13 O 0.000334 -0.001322 -0.075141 0.000239 0.006388 0.148037 14 C -0.003579 0.000728 -0.077774 -0.000016 -0.000166 0.255824 15 H 0.003466 0.000501 -0.056633 -0.000005 0.000249 0.396542 16 H -0.000126 0.002956 -0.001547 -0.000014 -0.000434 -0.027956 17 F 0.001491 -0.000001 0.002779 0.000005 0.000131 -0.065618 18 F -0.000013 0.000000 0.007593 0.000000 0.000007 -0.059132 19 F -0.000023 -0.000001 0.003422 0.000000 0.000002 -0.055463 7 8 9 10 11 12 1 C -0.031317 0.005250 0.000336 -0.000089 -0.000601 0.000031 2 O -0.003501 -0.000653 -0.003202 -0.056184 0.138832 0.000211 3 C 0.376152 0.006988 0.000341 -0.000212 0.001415 0.000040 4 H -0.000978 -0.000047 0.000009 0.000204 0.000056 0.000000 5 H 0.001630 -0.000026 0.000002 -0.000003 0.000222 0.000000 6 C -0.022103 -0.000324 0.000024 -0.000004 0.000334 0.000000 7 H 0.408371 0.000005 0.000026 0.000310 0.000315 0.000001 8 O 0.000005 8.509256 0.277917 -0.119604 -0.019507 -0.078033 9 C 0.000026 0.277917 4.470980 0.328920 -0.020551 0.392925 10 O 0.000310 -0.119604 0.328920 8.499361 0.104721 -0.071604 11 H 0.000315 -0.019507 -0.020551 0.104721 0.276766 0.003389 12 H 0.000001 -0.078033 0.392925 -0.071604 0.003389 0.562524 13 O 0.002148 -0.000030 -0.000001 0.000000 0.000177 0.000000 14 C 0.000857 0.000002 0.000000 0.000000 0.000006 0.000000 15 H -0.000031 -0.000168 0.000003 -0.000003 -0.000113 -0.000001 16 H -0.000019 0.000502 0.000015 0.000008 0.000066 0.000002 17 F -0.000028 0.000000 0.000000 0.000000 0.000000 0.000000 18 F 0.002894 0.000000 0.000000 0.000000 0.000000 0.000000 19 F 0.000031 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000334 -0.003579 0.003466 -0.000126 0.001491 -0.000013 2 O -0.001322 0.000728 0.000501 0.002956 -0.000001 0.000000 3 C -0.075141 -0.077774 -0.056633 -0.001547 0.002779 0.007593 4 H 0.000239 -0.000016 -0.000005 -0.000014 0.000005 0.000000 5 H 0.006388 -0.000166 0.000249 -0.000434 0.000131 0.000007 6 C 0.148037 0.255824 0.396542 -0.027956 -0.065618 -0.059132 7 H 0.002148 0.000857 -0.000031 -0.000019 -0.000028 0.002894 8 O -0.000030 0.000002 -0.000168 0.000502 0.000000 0.000000 9 C -0.000001 0.000000 0.000003 0.000015 0.000000 0.000000 10 O 0.000000 0.000000 -0.000003 0.000008 0.000000 0.000000 11 H 0.000177 0.000006 -0.000113 0.000066 0.000000 0.000000 12 H 0.000000 0.000000 -0.000001 0.000002 0.000000 0.000000 13 O 8.474216 -0.063057 -0.038238 0.271367 0.002711 0.001058 14 C -0.063057 4.192155 -0.041493 0.005638 0.195860 0.168426 15 H -0.038238 -0.041493 0.495209 -0.004486 0.002445 0.002129 16 H 0.271367 0.005638 -0.004486 0.297527 -0.000095 -0.000041 17 F 0.002711 0.195860 0.002445 -0.000095 9.345155 -0.052158 18 F 0.001058 0.168426 0.002129 -0.000041 -0.052158 9.380089 19 F 0.003714 0.204426 0.000539 -0.000123 -0.054718 -0.053037 19 1 C -0.000023 2 O -0.000001 3 C 0.003422 4 H 0.000000 5 H 0.000002 6 C -0.055463 7 H 0.000031 8 O 0.000000 9 C 0.000000 10 O 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.003714 14 C 0.204426 15 H 0.000539 16 H -0.000123 17 F -0.054718 18 F -0.053037 19 F 9.325239 Total atomic charges: 1 1 C -0.239847 2 O -0.365123 3 C -0.181749 4 H 0.237319 5 H 0.262949 6 C 0.054690 7 H 0.265237 8 O -0.581529 9 C 0.552256 10 O -0.685823 11 H 0.514471 12 H 0.190513 13 O -0.732598 14 C 1.162165 15 H 0.240088 16 H 0.456760 17 F -0.377959 18 F -0.397814 19 F -0.374006 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.260421 2 O 0.149349 3 C 0.083489 4 H 0.000000 5 H 0.000000 6 C 0.294778 7 H 0.000000 8 O -0.581529 9 C 0.742769 10 O -0.685823 11 H 0.000000 12 H 0.000000 13 O -0.275839 14 C 1.162165 15 H 0.000000 16 H 0.000000 17 F -0.377959 18 F -0.397814 19 F -0.374006 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3922.3775 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.5562 Y= 1.4101 Z= -0.6925 Tot= 1.6665 Quadrupole moment (Debye-Ang): XX= -72.5357 YY= -82.4167 ZZ= -72.4016 XY= 5.3183 XZ= 6.5414 YZ= -3.9461 Octapole moment (Debye-Ang**2): XXX= -284.8665 YYY= 103.2206 ZZZ= -224.0740 XYY= -103.4961 XXY= 52.7348 XXZ= -62.2247 XZZ= -83.7117 YZZ= 44.0319 YYZ= -92.0969 XYZ= -8.7976 Hexadecapole moment (Debye-Ang**3): XXXX= -1852.9020 YYYY= -1116.9728 ZZZZ= -1613.0073 XXXY= 513.7937 XXXZ= 156.6416 YYYX= 539.3806 YYYZ= -294.7961 ZZZX= 105.7309 ZZZY= -99.7795 XXYY= -501.4793 XXZZ= -547.5757 YYZZ= -473.9756 XXYZ= -63.0957 YYXZ= 43.3780 ZZXY= 115.2874 N-N= 7.841966576414D+02 E-N=-3.441419610997D+03 KE= 7.913301347927D+02 Range of M.O.s used for correlation: 1 122 NBasis= 122 NAE= 48 NBE= 48 NFC= 0 NFV= 0 NROrb= 122 NOA= 48 NOB= 48 NVA= 74 NVB= 74 Grad1E: Ngot = 2000000 Grad1E: In-core method used. RysSet: KIntrp= 18446 KCalc= 0 KAssym= 195551 Using generalized density number 0. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: can do 19 atoms at a time, so will make 1 passes doing MaxLOS=1. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. FoFDir used for L=0 through L=1. Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Requested convergence is 1.0D-06 RMS, and 1.0D-05 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. MDV= 2000000 MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 60 IRICut= 30 DoRegI=T DoRafI=T ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. There are 60 degrees of freedom in the 1st order CPHF. 57 vectors were produced by pass 0. AX will form 57 AO Fock derivatives at one time. 57 vectors were produced by pass 1. 57 vectors were produced by pass 2. 57 vectors were produced by pass 3. 57 vectors were produced by pass 4. 17 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.71D-15 Conv= 1.00D-12. Inverted reduced A of dimension 305 with in-core refinement. Compute integral second derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 19869 KCalc= 0 KAssym= 194128 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral second derivatives. Integral derivatives from FoFDir, PRISM(SPD) Scalar Rys(F). MinBra= 0 MaxBra= 2 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 2 MinLRy= 3. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004796083 -0.001073341 -0.007328585 2 8 0.000934990 -0.009359369 0.002504124 3 6 0.006889751 -0.000042608 -0.001486393 4 1 0.000199007 -0.001414084 -0.000116905 5 1 0.000496500 0.001169000 -0.000269508 6 6 0.016825655 0.020303334 -0.007319360 7 1 0.000573119 -0.001622102 -0.000409724 8 8 0.002587952 -0.035907654 -0.005799776 9 6 -0.017989457 0.015382132 0.053408332 10 8 0.009576157 0.022700661 -0.030231344 11 1 0.001177523 0.008750192 -0.004871429 12 1 0.001892393 -0.001465738 -0.005698738 13 8 -0.009057174 -0.007207032 0.005028496 14 6 -0.033845558 0.008680784 0.033702440 15 1 -0.000784639 -0.000363599 -0.000969258 16 1 -0.007669303 -0.008404816 0.003306517 17 9 -0.021579001 -0.009001925 -0.040421481 18 9 0.027442044 0.035829032 -0.006261088 19 9 0.027126124 -0.036952867 0.013233679 ------------------------------------------------------------------- MAX 0.053408332 RMS 0.017051206 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.009311( 1) 3 C 1 0.004997( 2) 2 0.008115( 19) 4 H 1 -0.001263( 3) 2 0.000969( 20) 3 -0.000936( 36) 0 5 H 1 -0.001207( 4) 2 0.000916( 21) 3 0.000314( 37) 0 6 C 3 -0.003105( 5) 1 -0.002003( 22) 2 -0.004041( 38) 0 7 H 3 -0.001131( 6) 1 0.002249( 23) 2 -0.001389( 39) 0 8 O 2 0.012342( 7) 1 0.002492( 24) 3 0.005478( 40) 0 9 C 8 0.039120( 8) 2 0.017377( 25) 1 0.000179( 41) 0 10 O 9 0.038672( 9) 8 -0.011688( 26) 2 -0.000027( 42) 0 11 H 2 0.008082( 10) 1 -0.010995( 27) 3 -0.003131( 43) 0 12 H 9 -0.006169( 11) 8 0.000779( 28) 2 -0.000025( 44) 0 13 O 6 0.023306( 12) 3 -0.001308( 29) 1 0.000226( 45) 0 14 C 6 -0.000415( 13) 3 0.001618( 30) 1 -0.001647( 46) 0 15 H 6 -0.001285( 14) 3 0.000194( 31) 1 0.000327( 47) 0 16 H 13 0.006020( 15) 6 0.018322( 32) 3 -0.000186( 48) 0 17 F 14 0.046684( 16) 6 -0.001691( 33) 3 0.001922( 49) 0 18 F 14 0.045553( 17) 6 -0.002309( 34) 3 0.000521( 50) 0 19 F 14 0.047704( 18) 6 -0.001258( 35) 3 -0.001755( 51) 0 ------------------------------------------------------------------------ MAX 0.047703664 RMS 0.015068773 FORCE CONSTANTS IN CARTESIAN COORDINATES (HARTREES/BOHR). 1 2 3 4 5 1 0.804769D+00 2 0.161932D-01 0.759689D+00 3 0.274157D+00 -0.389902D-01 0.262985D+00 4 0.218612D-01 0.185722D-02 0.372046D-03 0.287551D-01 5 0.210345D-02 -0.229467D-01 0.101317D-02 -0.215700D-01 0.491636D+00 6 -0.104885D+00 0.274527D-02 0.209916D-01 0.635299D-01 0.286470D-01 7 -0.507984D+00 -0.538740D-02 -0.192716D+00 -0.275220D-01 -0.479550D-02 8 -0.728915D-02 -0.136237D+00 0.502074D-02 -0.434371D-02 -0.230824D-01 9 -0.135882D+00 0.601421D-02 -0.114621D+00 -0.455870D-01 0.220474D-02 10 -0.127245D+00 0.112316D+00 -0.447891D-01 0.125000D-02 -0.242719D-02 11 0.121352D+00 -0.306549D+00 0.756374D-01 -0.915742D-03 0.105304D-02 12 -0.419218D-01 0.704757D-01 -0.771976D-01 -0.443271D-02 0.757727D-02 13 -0.145435D+00 -0.131499D+00 -0.319769D-01 0.729953D-03 0.283977D-02 14 -0.140628D+00 -0.309911D+00 -0.416289D-01 0.774610D-03 -0.384295D-03 15 -0.270139D-01 -0.353279D-01 -0.592757D-01 -0.385707D-02 -0.906741D-02 16 -0.148731D-01 0.366657D-01 -0.785577D-02 -0.109352D-01 0.585049D-02 17 0.583812D-03 0.738442D-02 0.650758D-02 0.824224D-02 -0.673445D-02 18 -0.890608D-02 0.163016D-01 -0.713977D-04 0.100830D-01 -0.850141D-02 19 -0.144994D-01 -0.324250D-01 -0.399694D-02 -0.189032D-02 -0.294215D-02 20 0.492561D-02 0.618620D-02 0.139689D-02 0.233430D-02 0.109448D-02 21 -0.108644D-01 -0.167225D-01 0.569063D-02 0.682096D-02 0.705896D-02 22 -0.114157D-01 -0.622455D-03 0.565800D-02 -0.991942D-02 -0.119216D-01 23 0.206107D-01 0.339796D-02 -0.134155D-01 -0.239914D-01 -0.718467D-02 24 0.515089D-01 -0.831536D-03 -0.273173D-01 -0.367692D-01 0.378610D-01 25 -0.157817D-02 -0.391846D-03 0.247392D-02 0.212402D-02 -0.557701D-03 26 -0.324233D-01 0.893251D-03 0.200723D-01 0.496737D-01 -0.551160D-01 27 0.629614D-02 0.837007D-03 -0.690428D-02 -0.659389D-02 0.439300D-02 28 0.377912D-02 0.322741D-03 -0.389217D-02 -0.195006D-02 0.237132D-01 29 0.121806D-01 -0.832682D-03 -0.476033D-02 -0.735158D-02 -0.387665D-01 30 -0.114119D-01 0.819187D-03 0.101854D-01 0.261748D-01 -0.705919D-01 31 -0.407057D-02 -0.534741D-03 0.401325D-02 -0.854292D-02 0.392811D-02 32 -0.616619D-02 0.481402D-02 -0.451901D-02 0.510906D-02 -0.339286D+00 33 0.100844D-01 -0.917798D-02 -0.132330D-01 -0.101612D-01 0.543702D-02 34 -0.819465D-03 -0.140608D-04 0.341777D-03 0.248325D-02 0.547156D-03 35 0.385607D-02 0.115938D-03 -0.240730D-02 -0.481624D-02 0.208979D-02 36 0.914638D-03 -0.112262D-04 -0.112164D-03 -0.346625D-03 -0.178599D-02 37 -0.203723D-02 -0.137900D-02 -0.303163D-02 0.107479D-02 0.468628D-02 38 0.212295D-02 0.214819D-02 -0.368647D-02 -0.411380D-02 -0.232457D-02 39 -0.278452D-02 -0.669329D-03 0.596132D-03 0.255106D-02 -0.259410D-02 40 0.428850D-02 -0.570447D-03 -0.266660D-02 -0.274287D-02 -0.161787D-02 41 -0.297856D-02 -0.188679D-02 0.210346D-02 0.318892D-02 -0.206944D-02 42 -0.314172D-02 0.570792D-02 -0.128691D-03 -0.303908D-02 0.181661D-02 43 -0.685042D-03 0.340009D-02 -0.255678D-03 0.273559D-02 -0.356828D-03 44 0.219174D-02 -0.526345D-02 0.241567D-04 -0.251740D-02 0.621476D-03 45 0.229517D-04 0.949026D-03 -0.234363D-03 0.133219D-02 -0.599338D-03 46 -0.466397D-03 0.104465D-02 0.969546D-03 -0.612768D-03 0.490591D-03 47 0.768645D-03 -0.617610D-03 0.114163D-02 0.341071D-03 0.100412D-02 48 0.232291D-02 0.107451D-02 -0.116473D-02 -0.252102D-02 -0.162220D-02 49 -0.716237D-03 -0.353746D-03 0.102251D-02 0.151026D-02 0.365219D-03 50 0.443443D-03 -0.282826D-03 -0.119269D-02 -0.738150D-03 0.198949D-03 51 0.667210D-03 -0.140725D-02 -0.243607D-03 0.156372D-02 -0.487995D-03 52 -0.103826D-02 0.430408D-04 0.838439D-03 0.956220D-03 0.455060D-03 53 0.476348D-03 0.974314D-03 -0.850779D-03 -0.407123D-03 0.691371D-03 54 0.380200D-03 -0.278004D-03 0.118510D-04 0.388369D-03 -0.342225D-03 55 -0.183360D-02 0.133577D-02 0.133436D-02 0.635142D-03 0.120957D-02 56 0.167727D-02 -0.107460D-02 -0.146623D-02 -0.755998D-03 -0.494959D-03 57 0.457277D-03 -0.150854D-02 0.430136D-04 0.491879D-03 -0.416195D-03 6 7 8 9 10 6 -0.140376D+00 7 0.589255D-01 0.867609D+00 8 0.285307D-02 0.719346D-01 0.673806D+00 9 0.813177D-01 0.206798D+00 -0.200110D-01 0.246443D+00 10 0.236900D-02 -0.128151D-01 0.356109D-01 -0.111559D-01 0.129056D+00 11 -0.278726D-02 -0.583738D-02 0.690713D-02 -0.228946D-02 -0.128543D+00 12 -0.462490D-02 -0.593495D-02 0.815919D-02 0.307723D-02 0.522378D-01 13 0.448213D-02 -0.133618D-01 -0.349122D-01 -0.657452D-02 0.114858D-01 14 0.324915D-03 0.155395D-02 0.818045D-02 0.181308D-02 -0.142995D-01 15 -0.958338D-02 -0.603974D-02 -0.751099D-02 0.609366D-02 0.418100D-02 16 0.438310D-02 -0.140134D+00 0.391804D-01 -0.234241D-01 -0.324447D-02 17 -0.174402D-01 0.580804D-01 -0.178171D+00 0.250962D-01 -0.415305D-02 18 0.603793D-03 -0.278423D-01 0.257897D-01 -0.107664D+00 -0.519048D-02 19 -0.619544D-03 -0.147624D+00 -0.130177D+00 -0.149884D-01 0.412580D-03 20 -0.840180D-03 -0.136286D+00 -0.302431D+00 -0.160827D-01 0.114056D-03 21 -0.317144D-02 -0.161980D-01 -0.161467D-01 -0.548218D-01 0.320611D-02 22 -0.343626D-01 0.872331D-02 0.128674D-02 0.251174D-01 -0.417694D-03 23 0.702903D-01 -0.619503D-02 0.348499D-02 -0.254526D-01 0.410852D-04 24 0.831872D-01 -0.194031D-01 -0.209988D-03 -0.548462D-01 -0.525438D-03 25 -0.383354D-02 0.312509D-04 -0.122681D-03 0.224726D-02 0.132944D-03 26 -0.143242D+00 0.108497D-01 0.828888D-03 0.390683D-01 0.377898D-03 27 0.206407D-01 0.299475D-03 0.630075D-03 -0.107729D-01 0.250914D-04 28 0.236387D-01 -0.717180D-03 -0.777004D-03 -0.476791D-02 -0.386756D-03 29 0.242039D-01 -0.610291D-02 -0.682029D-03 -0.122568D-01 -0.170947D-03 30 -0.665716D-01 0.138167D-02 0.675130D-03 0.169034D-01 0.284568D-03 31 -0.850758D-02 -0.134181D-02 0.583460D-02 0.514467D-02 0.845293D-03 32 0.268441D-02 0.827620D-02 0.472904D-02 -0.290076D-03 0.373555D-03 33 0.159519D-01 0.474352D-03 -0.746832D-02 -0.177061D-01 -0.833579D-03 34 -0.697994D-03 0.102983D-03 -0.173386D-04 -0.672491D-04 0.432713D-04 35 0.144717D-01 -0.129700D-02 0.140952D-03 -0.467795D-02 -0.130933D-04 36 0.324004D-02 -0.734696D-03 0.336542D-04 -0.992572D-03 0.344891D-04 37 0.167070D-02 0.812816D-02 0.592514D-02 0.219971D-02 0.185668D-02 38 0.125430D-01 -0.328713D-01 -0.510565D-01 0.536710D-02 -0.670321D-03 39 -0.646525D-02 0.106825D-01 0.103244D-01 0.654030D-02 0.715024D-03 40 0.130363D-01 -0.226058D-01 0.202299D-01 0.104457D-01 0.368098D-03 41 -0.832948D-02 0.286767D-01 -0.107939D-01 -0.202749D-01 -0.124796D-03 42 -0.191844D-02 -0.501525D-02 -0.643911D-02 0.942799D-02 -0.102441D-02 43 -0.351530D-02 -0.117687D-01 0.120857D-02 -0.189834D-01 -0.984418D-03 44 0.413525D-02 0.217621D-01 0.382895D-02 0.283251D-01 0.156961D-02 45 -0.711915D-03 -0.482458D-02 -0.547938D-03 -0.366968D-02 -0.215050D-03 46 -0.232404D-02 0.224431D-02 0.763959D-03 -0.770323D-03 -0.293176D-03 47 -0.995259D-03 -0.235334D-02 -0.680633D-03 0.865443D-03 0.138603D-03 48 0.636341D-02 -0.124061D-02 0.377263D-03 -0.285676D-02 -0.151353D-03 49 -0.369099D-02 0.794025D-03 -0.741608D-03 0.160414D-02 0.437104D-04 50 0.307021D-02 -0.142729D-02 0.942746D-03 -0.857981D-03 0.268089D-04 51 0.395623D-03 -0.220562D-02 0.346844D-02 0.905244D-03 0.395104D-03 52 -0.362055D-02 0.200757D-03 -0.102641D-02 0.667303D-03 -0.101772D-03 53 0.201663D-02 0.528496D-03 -0.232661D-02 -0.112734D-02 -0.187102D-03 54 0.180182D-03 0.599338D-04 -0.315830D-04 0.309560D-03 0.189128D-03 55 -0.597778D-02 -0.195896D-02 -0.256749D-02 0.797694D-02 -0.577079D-05 56 0.564872D-02 0.891033D-03 0.261251D-02 -0.543335D-02 0.205227D-04 57 0.550836D-03 0.353369D-02 0.103401D-02 -0.306685D-02 0.248007D-03 11 12 13 14 15 11 0.311259D+00 12 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-0.00009 0.00060 -0.00005 -0.00063 42 T11 -0.06573 0.00080 0.00005 0.00001 0.01291 43 T12 -0.00030 0.00007 0.00003 -0.00011 -0.00013 44 T13 0.01820 -0.09923 0.01407 -0.06475 -0.00467 45 T14 -0.00552 0.09469 -0.01643 0.05033 0.00073 46 T15 -0.00608 -0.00158 0.00271 0.01086 0.00125 47 T16 0.00741 0.00092 -0.00070 0.00017 -0.00632 48 T17 0.00925 0.69592 0.16001 0.01223 0.00245 49 T18 -0.00628 -0.21845 -0.69908 0.05377 -0.00433 50 T19 -0.00279 -0.47447 0.53243 -0.06267 0.00169 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00018796 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.01766538 STEP TAKEN. STEPSIZE IS 0.212572 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.851262 -0.009311 0.057144 3.908406 2 2.550110 -0.004997 0.009317 2.559426 3 2.028413 0.001263 -0.003011 2.025402 4 2.023991 0.001207 -0.003059 2.020932 5 2.857644 0.003105 -0.008346 2.849298 6 2.031777 0.001131 -0.003355 2.028422 7 3.513492 -0.012342 0.072129 3.585621 8 2.370718 -0.039120 0.040387 2.411105 9 2.319242 -0.038672 0.047344 2.366586 10 1.896775 -0.008082 0.037387 1.934161 11 2.613623 -0.023306 0.040886 2.654510 12 2.873064 0.000415 -0.015107 2.857957 13 2.050409 0.001285 -0.005669 2.044740 14 1.795410 -0.006020 0.007391 1.802801 15 2.489015 -0.046684 0.065269 2.554284 16 2.506703 -0.045553 0.069762 2.576465 17 2.483232 -0.047704 0.065591 2.548823 18 1.215763 -0.008115 -0.016812 1.198951 19 1.845626 -0.000969 0.015960 1.861587 20 1.718856 -0.000916 -0.002593 1.716263 21 2.151342 0.002003 -0.007563 2.143779 22 2.093348 -0.002249 0.009435 2.102783 23 2.823173 -0.002492 0.003173 2.826346 24 1.782159 -0.017377 0.001692 1.783852 25 2.162281 0.011688 -0.039489 2.122793 26 1.681108 0.010995 0.004725 1.685833 27 2.030891 -0.000779 0.026083 2.056974 28 1.968321 0.001308 -0.006521 1.961801 29 1.929355 -0.001618 0.010560 1.939915 30 1.890675 -0.000194 0.007084 1.897759 31 1.906631 -0.018322 0.062059 1.968690 32 1.954195 0.001691 0.009770 1.963965 33 1.911884 0.002309 -0.003446 1.908438 34 1.941700 0.001258 0.011600 1.953300 35 -2.053015 0.000936 0.004081 -2.048934 36 2.096289 -0.000314 -0.000922 2.095367 37 1.515286 0.004041 -0.019030 1.496256 38 -1.701017 0.001389 -0.025059 -1.726076 39 2.974863 -0.005478 0.063522 3.038386 40 -1.393148 -0.000179 -0.009312 -1.402460 41 -0.006098 0.000027 -0.003607 -0.009706 42 1.626256 0.003131 0.047398 1.673654 43 3.136442 0.000025 -0.002988 3.133454 44 -0.290693 -0.000226 -0.005401 -0.296094 45 1.797061 0.001647 -0.020548 1.776512 46 -2.461012 -0.000327 -0.000945 -2.461957 47 -1.274761 0.000186 -0.019598 -1.294359 48 -1.116208 -0.001922 0.016154 -1.100054 49 0.968970 -0.000521 0.008987 0.977958 50 3.049244 0.001755 0.002842 3.052086 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.047704 0.000450 NO RMS FORCE 0.015194 0.000300 NO MAXIMUM DISPLACEMENT 0.072129 0.001800 NO RMS DISPLACEMENT 0.030062 0.001200 NO PREDICTED CHANGE IN ENERGY -0.008732 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.068239( 1) 3 3 C 1 1.354390( 2) 2 68.695( 19) 4 4 H 1 1.071797( 3) 2 106.661( 20) 3 -117.395( 36) 0 5 5 H 1 1.069431( 4) 2 98.335( 21) 3 120.056( 37) 0 6 6 C 3 1.507784( 5) 1 122.829( 22) 2 85.729( 38) 0 7 7 H 3 1.073395( 6) 1 120.481( 23) 2 -98.897( 39) 0 8 8 O 2 1.897429( 7) 1 161.938( 24) 3 174.087( 40) 0 9 9 C 8 1.275902( 8) 2 102.207( 25) 1 -80.355( 41) 0 10 10 O 9 1.252344( 9) 8 121.627( 26) 2 -0.556( 42) 0 11 11 H 2 1.023514( 10) 1 96.591( 27) 3 95.893( 43) 0 12 12 H 9 1.089950( 11) 8 117.856( 28) 2 179.534( 44) 0 13 13 O 6 1.404706( 12) 3 112.403( 29) 1 -16.965( 45) 0 14 14 C 6 1.512366( 13) 3 111.149( 30) 1 101.787( 46) 0 15 15 H 6 1.082030( 14) 3 108.734( 31) 1 -141.060( 47) 0 16 16 H 13 0.954001( 15) 6 112.798( 32) 3 -74.161( 48) 0 17 17 F 14 1.351669( 16) 6 112.527( 33) 3 -63.028( 49) 0 18 18 F 14 1.363407( 17) 6 109.345( 34) 3 56.033( 50) 0 19 19 F 14 1.348779( 18) 6 111.916( 35) 3 174.872( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.068239 3 6 1.261829 0.000000 0.492097 4 1 -0.472458 0.911648 -0.307294 5 1 -0.529958 -0.915858 -0.155018 6 6 1.989114 -1.263454 0.877003 7 1 1.821075 0.913923 0.556636 8 8 -0.585169 0.060609 3.872163 9 6 -0.739292 1.312575 4.063874 10 8 -0.500205 2.149200 3.163173 11 1 -0.104397 1.011376 2.185722 12 1 -1.087132 1.638685 5.044001 13 8 1.119375 -2.355402 1.033211 14 6 2.982382 -1.667744 -0.189402 15 1 2.559034 -1.075796 1.777428 16 1 0.607673 -2.308377 1.836995 17 9 2.387116 -1.961785 -1.366774 18 9 3.843877 -0.636157 -0.418601 19 9 3.719984 -2.732301 0.187251 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.068239 0.000000 3 C 1.354390 2.019019 0.000000 4 H 1.071797 2.587949 2.116100 0.000000 5 H 1.069431 2.462220 2.113778 1.834741 0.000000 6 C 2.514364 2.640442 1.507784 3.491843 2.744379 7 H 2.112206 2.537029 1.073395 2.450852 3.062990 8 O 3.916598 1.897429 3.852262 4.266712 4.144240 9 C 4.334106 2.500392 4.299410 4.397619 4.775854 10 O 3.856803 2.463360 3.854669 3.684623 4.517285 11 H 2.410635 1.023514 2.399545 2.522012 3.061764 12 H 5.413787 3.566834 5.377986 5.435326 5.819445 13 O 2.805075 2.805745 2.420954 3.873565 2.490878 14 C 3.422257 4.095475 2.491207 4.313129 3.592082 15 H 3.296246 2.791158 2.119470 4.181620 3.647163 16 H 3.012046 2.398196 2.750504 4.016618 2.683548 17 F 3.378608 4.620199 2.927503 4.190021 3.327407 18 F 3.918586 4.622171 2.810879 4.586812 4.390689 19 F 4.619395 4.984161 3.687943 5.576693 4.634503 6 7 8 9 10 6 C 0.000000 7 H 2.207225 0.000000 8 O 4.165460 4.184600 0.000000 9 C 4.923035 4.360633 1.275902 0.000000 10 O 4.803071 3.702470 2.207283 1.252344 0.000000 11 H 3.357139 2.524056 1.994789 2.005310 1.551360 12 H 5.937136 5.396239 2.028669 1.089950 2.035343 13 O 1.404706 3.377572 4.099052 5.108191 5.239391 14 C 1.512366 2.927492 5.675468 6.389328 6.159320 15 H 1.082030 2.448244 3.945294 4.670236 4.656160 16 H 1.980361 3.673537 3.343183 4.459214 4.780808 17 F 2.383403 3.505653 6.353819 7.070205 6.764410 18 F 2.347815 2.728656 6.205851 6.700416 6.281590 19 F 2.372589 4.127620 6.317694 7.160612 7.105994 11 12 13 14 15 11 H 0.000000 12 H 3.086915 0.000000 13 O 3.763122 6.075183 0.000000 14 C 4.727272 7.408234 2.332049 0.000000 15 H 3.408350 5.597628 2.064914 2.097151 0.000000 16 H 3.413123 5.360649 0.954001 3.186838 2.308811 17 F 5.259995 8.132148 2.742632 1.351669 3.271168 18 F 5.008566 7.702583 3.533621 1.363407 2.581985 19 F 5.712695 8.111837 2.760592 1.348779 2.573028 16 17 18 19 16 H 0.000000 17 F 3.681125 0.000000 18 F 4.284513 2.185973 0.000000 19 F 3.547935 2.187516 2.185458 0.000000 Interatomic angles: O2-C1-C3= 68.6948 O2-C1-H4=106.6611 C3-C1-H4=120.9878 O2-C1-H5= 98.3346 C3-C1-H5=120.9541 H4-C1-H5=117.9325 C1-C3-C6=122.8295 C1-C3-H7=120.4806 C6-C3-H7=116.5387 C1-O2-O8=161.9377 O2-O8-C9=102.2072 O8-C9-O10=121.6271 C1-O2-H11= 96.5911 O8-O2-H11= 80.0873 O8-C9-H12=117.8559 O10-C9-H12=120.5169 C3-C6-O13=112.4029 C3-C6-C14=111.149 O13-C6-C14=106.0963 C3-C6-H15=108.7336 O13-C6-H15=111.6168 C14-C6-H15=106.6912 C6-O13-H16=112.7976 C6-C14-F17=112.5269 C6-C14-F18=109.3455 F17-C14-F18=107.2437 C6-C14-F19=111.9158 F17-C14-F19=108.2029 F18-C14-F19=107.3724 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9864330 0.3854855 0.3745285 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 777.0667330128 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.424D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 1.04D-14 for orbital 119. Alpha deviation from orthogonality is 7.76D-15 for orbitals 122 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.677977284 A.U. AFTER 18 CYCLES CONVG = 0.5163D-08 -V/T = 2.0000 S**2 = 0.0000 KE= 7.907136734718D+02 PE=-3.427010278497D+03 EE= 1.068551894728D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18322 KCalc= 0 KAssym= 195675 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000180847 -0.000450566 -0.001903477 2 8 0.001046565 0.000624524 0.000204598 3 6 -0.000182779 -0.000657122 0.000093964 4 1 0.000060565 -0.000061435 -0.000117121 5 1 -0.000005922 0.000036507 0.000062085 6 6 0.001939959 0.002128110 -0.000411831 7 1 0.000150125 -0.000128130 -0.000181945 8 8 -0.000062845 -0.003970144 0.000458921 9 6 -0.004069525 0.002697153 0.011921246 10 8 0.000920855 0.002456150 -0.003187466 11 1 -0.000596546 0.001634630 0.000205481 12 1 0.002686132 -0.002335560 -0.007698758 13 8 -0.001126850 -0.000489925 0.000621982 14 6 -0.004266633 0.000487506 0.003742363 15 1 0.000018921 -0.000058477 -0.000016139 16 1 -0.000460326 -0.000995771 0.000099000 17 9 -0.002488180 -0.000944429 -0.004801813 18 9 0.003529350 0.004388941 -0.000761147 19 9 0.003087982 -0.004361963 0.001670056 ------------------------------------------------------------------- MAX 0.011921246 RMS 0.002707209 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.001904( 1) 3 C 1 0.000208( 2) 2 0.000680( 19) 4 H 1 -0.000045( 3) 2 0.000275( 20) 3 0.000049( 36) 0 5 H 1 -0.000037( 4) 2 -0.000116( 21) 3 0.000047( 37) 0 6 C 3 0.000020( 5) 1 0.000032( 22) 2 0.000098( 38) 0 7 H 3 -0.000042( 6) 1 0.000224( 23) 2 -0.000422( 39) 0 8 O 2 0.001546( 7) 1 0.000221( 24) 3 0.001142( 40) 0 9 C 8 0.002976( 8) 2 0.000079( 25) 1 -0.000232( 41) 0 10 O 9 0.004109( 9) 8 -0.000931( 26) 2 -0.000073( 42) 0 11 H 2 0.001700( 10) 1 0.000020( 27) 3 0.000818( 43) 0 12 H 9 -0.008479( 11) 8 0.000440( 28) 2 -0.000051( 44) 0 13 O 6 0.002218( 12) 3 0.000137( 29) 1 0.000177( 45) 0 14 C 6 0.000131( 13) 3 0.000244( 30) 1 -0.000454( 46) 0 15 H 6 -0.000014( 14) 3 0.000126( 31) 1 -0.000014( 47) 0 16 H 13 0.000281( 15) 6 0.001880( 32) 3 -0.000361( 48) 0 17 F 14 0.005484( 16) 6 -0.000268( 33) 3 0.000562( 49) 0 18 F 14 0.005679( 17) 6 -0.000546( 34) 3 0.000165( 50) 0 19 F 14 0.005598( 18) 6 -0.000200( 35) 3 -0.000226( 51) 0 ------------------------------------------------------------------------ MAX 0.008479068 RMS 0.002048452 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 2 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14900 0.00110 0.00663 0.01232 0.01554 1 R2 0.51646 -0.10553 -0.08589 0.01037 0.02067 2 R3 -0.10186 0.00438 -0.00100 -0.00432 0.00079 3 R4 0.00421 -0.00143 0.00003 -0.00240 -0.00079 4 R5 0.00090 -0.00072 -0.00297 -0.00014 0.00107 5 R6 -0.00702 0.00119 -0.01066 -0.00162 -0.00225 6 R7 0.00338 0.00114 0.00105 0.00304 -0.00263 7 R8 -0.63728 -0.01751 0.01112 0.03096 0.01593 8 R9 0.11665 0.00204 -0.00111 -0.00466 -0.00207 9 R10 -0.10649 -0.00129 0.00040 0.00021 -0.00053 10 R11 -0.15424 -0.00066 -0.00323 -0.01027 -0.00279 11 R13 0.01321 0.00052 0.00108 0.00279 -0.00689 12 R14 0.00198 0.00085 -0.00189 -0.00087 -0.00119 13 R15 0.00503 0.00086 -0.00038 -0.00176 0.00309 14 R16 -0.00682 0.00094 -0.00433 -0.00246 -0.00116 15 R17 -0.00634 0.00057 -0.00170 -0.00275 -0.01227 16 R18 -0.00188 0.00007 0.00017 -0.00607 -0.00418 17 R19 0.00646 0.00050 0.00140 -0.00796 0.00885 18 A3 0.32337 0.05420 0.05707 0.04818 0.00470 19 A4 -0.05686 -0.01572 0.01382 -0.05695 -0.01293 20 A5 -0.10376 -0.03951 -0.02530 0.00252 -0.00244 21 A6 0.00868 -0.00809 0.00317 -0.00572 -0.00744 22 A7 0.01187 0.00147 0.00425 0.00139 0.00523 23 A8 0.04105 -0.13667 0.00753 0.07006 0.03666 24 A9 0.18555 0.00255 0.00096 0.00291 0.00025 25 A10 0.04735 0.00231 0.00223 -0.00454 -0.00176 26 A11 -0.26047 0.19601 0.01606 0.05810 0.02160 27 A12 -0.10662 -0.00224 0.00026 0.00504 0.00262 28 A13 0.02129 -0.00020 -0.00899 -0.01516 0.02879 29 A14 0.00324 -0.00005 0.00897 -0.00677 0.02200 30 A15 0.02798 0.00645 -0.01297 0.02253 -0.03020 31 A16 0.00747 0.00007 0.00745 0.01406 0.00547 32 A17 0.01182 -0.00069 0.00225 -0.00134 0.00534 33 A18 0.00593 0.00000 0.00127 -0.00575 0.02083 34 A19 -0.00220 0.00107 -0.00428 0.00678 -0.02376 35 T4 -0.04295 -0.01293 0.00218 -0.02334 -0.00941 36 T5 0.04407 0.01317 0.00601 -0.00382 -0.00409 37 T6 -0.08352 -0.01215 -0.11279 0.04043 0.00872 38 T7 0.04581 -0.02025 0.00261 0.03689 0.00392 39 T8 0.07217 0.36919 0.03649 -0.68111 -0.22082 40 T9 -0.01401 -0.79109 -0.04115 0.00320 -0.02101 41 T10 -0.01030 -0.02487 -0.00114 0.00109 0.02044 42 T11 -0.09298 -0.39493 -0.00266 -0.64212 -0.20597 43 T12 -0.00485 -0.02982 -0.00139 0.00076 0.02085 44 T13 0.03669 -0.01628 0.47323 -0.00046 -0.03160 45 T14 0.02312 -0.01970 0.49405 -0.02476 0.00871 46 T15 0.01050 -0.02077 0.49473 -0.01269 -0.02390 47 T16 0.02485 0.06976 -0.50877 -0.08963 -0.04913 48 T17 -0.00726 0.00613 -0.00454 0.18041 -0.55835 49 T18 0.00880 0.00577 -0.00150 0.17478 -0.53413 50 T19 -0.00229 0.00592 -0.00386 0.17872 -0.54756 6 7 8 9 10 EIGENVALUES -- 0.01868 0.02295 0.05471 0.05944 0.08470 1 R2 -0.10340 0.18574 -0.31802 -0.67027 0.08775 2 R3 0.00138 0.00001 -0.01076 -0.01800 0.02207 3 R4 -0.00074 0.00022 -0.00165 0.00141 0.00056 4 R5 -0.00037 0.00010 -0.00041 -0.00447 -0.00183 5 R6 0.00053 -0.00415 -0.01670 0.01063 -0.00110 6 R7 0.00047 -0.00002 -0.00306 -0.00004 -0.00107 7 R8 -0.01577 0.00278 -0.12888 -0.22421 0.02414 8 R9 0.00141 0.00152 0.00748 0.02534 -0.00825 9 R10 -0.00160 0.00071 -0.00918 -0.02866 0.00815 10 R11 -0.00101 -0.01473 -0.03309 -0.08857 -0.00048 11 R13 -0.00108 0.00759 0.00943 -0.01353 0.00988 12 R14 -0.00087 0.01087 -0.00305 0.01968 -0.00490 13 R15 0.00108 -0.00409 0.00080 0.00093 0.00064 14 R16 0.00125 -0.00915 -0.00174 -0.00411 -0.00215 15 R17 -0.00119 0.00210 -0.00697 -0.01089 0.00104 16 R18 -0.00087 0.00215 -0.00974 -0.00420 -0.00040 17 R19 -0.00102 0.00836 -0.00361 -0.00374 0.00224 18 A3 0.06503 -0.13833 0.16646 0.34712 -0.05585 19 A4 -0.01716 -0.01837 -0.43763 0.11565 -0.04315 20 A5 -0.03142 0.04375 0.33109 -0.32344 -0.08421 21 A6 0.00099 -0.03316 -0.03916 -0.01716 -0.01489 22 A7 -0.00009 0.00800 0.04515 0.00695 -0.00959 23 A8 -0.14708 -0.05593 -0.18157 -0.03157 -0.91343 24 A9 0.00197 0.00669 0.03703 0.08052 -0.01657 25 A10 -0.00141 0.00900 0.00127 0.00961 0.00061 26 A11 0.07103 0.00997 -0.09116 -0.08033 -0.16432 27 A12 -0.00026 -0.00608 -0.00657 -0.03304 0.00469 28 A13 0.00605 -0.04054 -0.01704 0.00680 -0.00361 29 A14 0.00247 -0.01462 0.01486 -0.04225 0.01646 30 A15 -0.00265 0.04087 0.01559 0.04533 0.00517 31 A16 -0.00232 0.02199 0.02165 0.03884 0.00443 32 A17 0.00002 0.00022 -0.00166 0.00191 0.00155 33 A18 -0.00029 0.00871 -0.00065 0.00168 0.00272 34 A19 0.00071 -0.00900 -0.00343 -0.00502 0.00019 35 T4 -0.01418 0.00610 -0.18196 -0.02745 0.00626 36 T5 0.01062 -0.03286 -0.14582 0.09288 0.04927 37 T6 -0.03968 0.19643 0.25689 -0.27623 0.09157 38 T7 -0.00894 -0.00523 0.61390 -0.15061 -0.25065 39 T8 0.13302 0.12072 0.02403 -0.02209 -0.09613 40 T9 0.27208 -0.02289 0.02572 0.09761 0.07446 41 T10 -0.61465 -0.10780 0.03449 0.05688 0.07852 42 T11 -0.18713 0.01476 0.04153 0.01758 -0.02925 43 T12 -0.65667 -0.12029 0.04544 0.09941 0.12789 44 T13 0.02908 -0.21682 0.00222 -0.08580 0.02676 45 T14 0.03564 -0.27467 -0.00099 -0.15214 0.03424 46 T15 0.03302 -0.26771 0.01215 -0.18035 0.04335 47 T16 0.12020 -0.81186 -0.00699 -0.18892 0.03006 48 T17 -0.02154 0.00577 -0.01377 -0.00588 -0.00545 49 T18 -0.02174 0.01462 -0.00853 -0.00032 -0.00361 50 T19 -0.02212 0.01306 -0.00908 -0.00534 -0.00488 11 12 13 14 15 EIGENVALUES -- 0.13472 0.14419 0.15698 0.17484 0.18315 1 R2 -0.20197 -0.18513 0.00437 0.01741 0.03967 2 R3 0.02754 0.01543 0.03497 0.00954 0.00328 3 R4 0.02916 -0.02279 -0.00774 -0.00856 0.03355 4 R5 -0.03050 0.01982 0.00575 0.00301 -0.03076 5 R6 -0.08653 0.03981 0.03602 -0.03484 0.30520 6 R7 0.00205 -0.00447 -0.00118 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-0.01213 15 R17 0.25024 -0.21030 0.45277 0.15076 0.13914 16 R18 -0.65062 -0.33774 -0.12243 -0.06498 0.13685 17 R19 0.30953 0.41004 -0.43120 0.02282 0.14520 18 A3 -0.02264 0.02051 0.03526 0.00438 -0.13520 19 A4 -0.00298 0.00270 -0.00527 0.00564 -0.02095 20 A5 0.00832 0.00449 0.01241 -0.00601 -0.01715 21 A6 -0.09356 0.22586 -0.01048 -0.01633 -0.00028 22 A7 -0.08081 0.20360 0.02614 0.02286 -0.01798 23 A8 0.00545 -0.01280 -0.00924 0.00205 0.01593 24 A9 -0.00850 0.00399 0.01545 0.00684 -0.03685 25 A10 0.01331 -0.01698 0.00146 -0.02420 -0.37709 26 A11 -0.00095 0.00271 -0.00182 -0.01146 -0.12313 27 A12 0.00177 0.00565 -0.00092 -0.00590 -0.02040 28 A13 0.12782 -0.27663 0.00199 -0.17629 0.09823 29 A14 -0.11222 -0.07191 -0.33676 -0.00240 -0.00794 30 A15 -0.01863 0.03534 -0.11381 -0.14922 0.05923 31 A16 0.11911 -0.11280 -0.05966 0.05768 0.00471 32 A17 0.11254 -0.05579 0.27190 0.06586 0.04391 33 A18 -0.22818 -0.16240 -0.08185 -0.02838 0.04937 34 A19 0.10914 0.18504 -0.20696 0.01861 0.03351 35 T4 -0.01255 0.01115 0.00281 -0.00461 -0.00978 36 T5 0.01531 -0.01454 0.00075 0.00893 0.00657 37 T6 -0.03562 -0.00387 -0.02523 0.01576 -0.02173 38 T7 0.00451 -0.01489 -0.00107 -0.00286 0.01626 39 T8 0.00556 -0.00475 0.00241 0.00183 0.03159 40 T9 0.00464 -0.00477 0.00128 0.00096 0.00910 41 T10 0.00443 -0.00314 0.00329 0.00069 0.00979 42 T11 -0.00540 0.00568 -0.00361 -0.00450 -0.05691 43 T12 -0.00097 0.00110 0.00014 -0.00016 -0.00068 44 T13 -0.10995 -0.14176 -0.11876 0.18582 -0.08568 45 T14 0.06198 -0.01847 -0.27579 -0.09636 0.00930 46 T15 0.03751 0.14038 0.37278 -0.07511 0.07547 47 T16 -0.00411 -0.00296 -0.00990 0.00384 -0.00557 48 T17 -0.08311 -0.06846 0.02047 0.00019 -0.00505 49 T18 0.01840 0.06476 -0.06004 -0.01791 0.00667 50 T19 0.06278 -0.00669 0.01434 0.00333 0.00381 41 42 43 44 45 EIGENVALUES -- 0.61773 0.64234 0.70475 0.73325 0.78603 1 R2 -0.00403 -0.00413 0.01761 -0.05493 -0.00118 2 R3 -0.10497 -0.07137 0.51073 -0.70288 0.09147 3 R4 -0.00045 0.00196 0.00126 -0.00486 0.00162 4 R5 -0.03042 -0.00304 0.00196 -0.00306 -0.00739 5 R6 0.17105 0.01056 0.03500 -0.05556 0.14071 6 R7 0.00162 -0.00077 -0.00400 0.00138 0.00228 7 R8 -0.00248 -0.02686 0.22039 0.12924 0.01464 8 R9 -0.10973 -0.21571 -0.18852 -0.10973 -0.00819 9 R10 0.03304 0.13491 0.20549 0.21910 -0.01405 10 R11 -0.00677 -0.05577 0.09582 0.00018 0.00037 11 R13 -0.06379 -0.05564 -0.00354 0.00960 -0.24247 12 R14 0.02267 0.16692 -0.00030 -0.01409 -0.06006 13 R15 -0.02615 0.00383 -0.00696 0.01019 0.00396 14 R16 0.35611 -0.04036 0.00351 -0.01975 -0.03729 15 R17 -0.15540 0.53095 0.00008 -0.03390 0.04419 16 R18 0.04188 0.45906 0.01660 -0.04867 -0.22250 17 R19 -0.03280 0.55795 0.01849 -0.03633 0.08072 18 A3 0.00250 0.03302 0.09014 -0.21369 0.03259 19 A4 -0.01271 0.00304 0.02583 -0.04545 0.00958 20 A5 0.02002 -0.00079 0.02607 -0.05741 -0.00337 21 A6 0.07515 -0.00029 0.16061 -0.22842 0.04131 22 A7 -0.03879 -0.01826 0.11148 -0.15297 -0.02185 23 A8 -0.01105 -0.00329 0.07647 0.03024 0.00922 24 A9 0.00928 0.01064 0.44819 0.23172 0.00785 25 A10 0.05369 0.08904 -0.32331 -0.28856 0.00272 26 A11 0.01334 0.02667 -0.38643 -0.26477 0.00171 27 A12 0.00636 -0.02006 -0.20165 -0.17382 0.00417 28 A13 0.52270 0.01973 -0.02583 0.03245 0.49598 29 A14 -0.01306 0.02007 -0.00677 0.01679 0.43056 30 A15 0.34723 0.00055 0.03447 -0.03515 0.02482 31 A16 0.04444 -0.02546 0.00120 -0.00551 -0.11001 32 A17 -0.04811 0.16023 -0.02864 0.01220 0.07966 33 A18 0.01780 0.14363 -0.01004 -0.00375 -0.01083 34 A19 -0.04155 0.14741 -0.00876 -0.01180 0.07955 35 T4 0.01740 0.00920 -0.04944 0.06678 0.00438 36 T5 -0.01606 -0.01094 0.05481 -0.06555 0.00317 37 T6 -0.04186 0.01179 0.03428 -0.07283 0.07227 38 T7 0.00598 0.00437 -0.01953 0.03455 -0.00765 39 T8 -0.00397 -0.01582 0.12508 0.08910 0.00278 40 T9 -0.00230 -0.00062 0.02028 0.01974 -0.00067 41 T10 -0.00133 -0.00136 0.01926 0.01846 -0.00112 42 T11 0.00521 0.00654 -0.14248 -0.11840 0.00502 43 T12 0.00064 0.00040 -0.00238 -0.00072 -0.00043 44 T13 -0.49690 -0.05100 -0.05896 0.08909 0.41540 45 T14 0.11871 -0.02371 0.04720 -0.05465 -0.41514 46 T15 0.33027 0.07400 0.00433 -0.01868 0.02632 47 T16 -0.03968 0.00254 -0.00486 0.01494 -0.00916 48 T17 -0.00480 -0.01310 -0.00443 0.01289 0.14804 49 T18 0.03373 0.00448 -0.00139 -0.00181 -0.01494 50 T19 0.00111 0.00877 0.00730 -0.01165 -0.12627 46 47 48 49 50 EIGENVALUES -- 0.83851 0.90337 0.91618 0.98316 1.14351 1 R2 -0.04174 0.00258 0.00207 0.00198 0.01955 2 R3 -0.07647 -0.00489 0.00415 0.01873 0.02689 3 R4 -0.00130 -0.00006 0.00046 0.00053 0.00027 4 R5 -0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 -0.01117 -0.02055 0.00251 -0.00106 0.00388 6 R7 -0.00097 -0.00078 0.00321 -0.00356 0.00056 7 R8 0.14975 -0.00655 -0.00234 0.00801 -0.09555 8 R9 -0.22228 0.00594 0.00447 -0.02442 -0.43130 9 R10 -0.75555 0.00128 0.00704 -0.00446 -0.43394 10 R11 0.20482 0.00183 -0.00107 -0.01096 -0.17071 11 R13 0.01452 0.02890 -0.00245 0.02446 0.00567 12 R14 0.00625 0.00822 0.00020 0.11119 -0.00308 13 R15 0.00172 0.00029 -0.00388 -0.00218 -0.00024 14 R16 -0.00486 0.00555 -0.00040 -0.00051 0.00210 15 R17 0.02259 0.03585 -0.23555 -0.16379 0.01386 16 R18 0.02701 -0.16124 0.03613 -0.14850 0.01264 17 R19 0.03066 0.15885 0.14746 -0.19131 0.01319 18 A3 -0.10754 0.00173 0.00458 0.00988 0.03958 19 A4 -0.01394 -0.00169 -0.00001 0.00360 0.00415 20 A5 -0.01616 0.00076 -0.00024 0.00134 0.00414 21 A6 -0.03113 -0.00904 0.00672 0.00518 0.00791 22 A7 -0.01940 0.00378 0.00221 0.00308 0.00446 23 A8 0.02176 -0.00187 -0.00109 0.00238 -0.00111 24 A9 0.37097 -0.00078 -0.00437 -0.01598 -0.42606 25 A10 0.28010 0.00585 -0.00281 -0.03666 -0.61218 26 A11 -0.17175 0.00180 0.00271 -0.00163 0.03225 27 A12 0.19322 0.00117 -0.00146 -0.00958 -0.15659 28 A13 -0.00699 -0.09651 0.01617 -0.06348 0.00362 29 A14 -0.00110 -0.09873 0.00199 -0.01173 -0.00316 30 A15 -0.00368 0.00074 0.00119 -0.00224 0.00019 31 A16 0.00369 0.01646 -0.00273 0.01554 0.00836 32 A17 0.01899 -0.11367 0.32389 0.51031 -0.02296 33 A18 0.01737 0.27065 -0.04459 0.57406 -0.02357 34 A19 0.01248 -0.25426 -0.12847 0.53732 -0.02447 35 T4 0.00577 -0.00064 -0.00045 -0.00237 -0.00155 36 T5 -0.00424 -0.00019 -0.00062 -0.00005 0.00058 37 T6 -0.01995 -0.00960 0.00210 0.00085 0.00734 38 T7 0.00990 0.00220 0.00000 0.00009 -0.00392 39 T8 0.04788 -0.00184 0.00031 0.00324 -0.00494 40 T9 0.00703 -0.00004 0.00033 -0.00076 -0.00266 41 T10 0.00551 -0.00004 0.00057 -0.00024 -0.00073 42 T11 -0.06600 0.00008 0.00049 0.00278 0.01423 43 T12 -0.00046 0.00010 0.00001 -0.00026 -0.00021 44 T13 0.01089 -0.09819 0.01277 -0.06744 -0.00437 45 T14 0.00012 0.09411 -0.01546 0.05137 -0.00007 46 T15 -0.00596 -0.00172 0.00279 0.01092 0.00108 47 T16 0.00662 0.00116 -0.00085 -0.00103 -0.00689 48 T17 0.00203 0.69508 0.16383 0.01618 0.00353 49 T18 -0.00595 -0.21516 -0.69987 0.05674 -0.00437 50 T19 0.00547 -0.47716 0.52960 -0.06807 0.00140 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000035 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00048567 STEP TAKEN. STEPSIZE IS 0.123685 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.908406 -0.001904 0.030647 3.939052 2 2.559426 -0.000208 0.000217 2.559644 3 2.025402 0.000045 0.000079 2.025481 4 2.020932 0.000037 -0.000038 2.020894 5 2.849298 -0.000020 0.000056 2.849354 6 2.028422 0.000042 -0.000226 2.028196 7 3.585621 -0.001546 0.007601 3.593222 8 2.411105 -0.002976 0.003313 2.414418 9 2.366586 -0.004109 0.006399 2.372986 10 1.934161 -0.001700 0.011174 1.945335 11 2.654510 -0.002218 0.004792 2.659302 12 2.857957 -0.000131 -0.000859 2.857097 13 2.044740 0.000014 -0.000391 2.044349 14 1.802801 -0.000281 0.000198 1.802999 15 2.554284 -0.005484 0.009457 2.563741 16 2.576465 -0.005679 0.011037 2.587502 17 2.548823 -0.005598 0.009356 2.558179 18 1.198951 -0.000680 -0.014243 1.184708 19 1.861587 -0.000275 0.008630 1.870216 20 1.716263 0.000116 -0.002965 1.713297 21 2.143779 -0.000032 -0.000207 2.143572 22 2.102783 -0.000224 0.000625 2.103408 23 2.826346 -0.000221 -0.008504 2.817842 24 1.783852 -0.000079 -0.004188 1.779664 25 2.122793 0.000931 -0.003361 2.119432 26 1.685833 -0.000020 0.005588 1.691422 27 2.056974 -0.000440 0.003918 2.060892 28 1.961801 -0.000137 -0.001140 1.960660 29 1.939915 -0.000244 0.000367 1.940282 30 1.897759 -0.000126 0.001762 1.899522 31 1.968690 -0.001880 0.006205 1.974895 32 1.963965 0.000268 0.001519 1.965484 33 1.908438 0.000546 -0.001354 1.907084 34 1.953300 0.000200 0.001920 1.955220 35 -2.048934 -0.000049 0.004294 -2.044640 36 2.095367 -0.000047 0.001150 2.096517 37 1.496256 -0.000098 0.002126 1.498382 38 -1.726076 0.000422 -0.011837 -1.737913 39 3.038386 -0.001142 0.090493 3.128878 40 -1.402460 0.000232 -0.039897 -1.442356 41 -0.009706 0.000073 0.000693 -0.009013 42 1.673654 -0.000818 0.052720 1.726375 43 3.133454 0.000051 0.000112 3.133566 44 -0.296094 -0.000177 -0.006584 -0.302678 45 1.776512 0.000454 -0.010016 1.766497 46 -2.461957 0.000014 -0.007191 -2.469148 47 -1.294359 0.000361 -0.014064 -1.308422 48 -1.100054 -0.000562 0.009563 -1.090490 49 0.977958 -0.000165 0.007886 0.985843 50 3.052086 0.000226 0.006667 3.058753 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.005679 0.000450 NO RMS FORCE 0.001686 0.000300 NO MAXIMUM DISPLACEMENT 0.090493 0.001800 NO RMS DISPLACEMENT 0.017492 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000243 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.084457( 1) 3 3 C 1 1.354505( 2) 2 67.879( 19) 4 4 H 1 1.071839( 3) 2 107.156( 20) 3 -117.149( 36) 0 5 5 H 1 1.069411( 4) 2 98.165( 21) 3 120.122( 37) 0 6 6 C 3 1.507814( 5) 1 122.818( 22) 2 85.851( 38) 0 7 7 H 3 1.073275( 6) 1 120.516( 23) 2 -99.575( 39) 0 8 8 O 2 1.901451( 7) 1 161.450( 24) 3 179.272( 40) 0 9 9 C 8 1.277655( 8) 2 101.967( 25) 1 -82.641( 41) 0 10 10 O 9 1.255730( 9) 8 121.434( 26) 2 -0.516( 42) 0 11 11 H 2 1.029427( 10) 1 96.911( 27) 3 98.914( 43) 0 12 12 H 9 1.089950( 11) 8 118.080( 28) 2 179.540( 44) 0 13 13 O 6 1.407242( 12) 3 112.338( 29) 1 -17.342( 45) 0 14 14 C 6 1.511911( 13) 3 111.170( 30) 1 101.213( 46) 0 15 15 H 6 1.081823( 14) 3 108.835( 31) 1 -141.472( 47) 0 16 16 H 13 0.954106( 15) 6 113.153( 32) 3 -74.967( 48) 0 17 17 F 14 1.356673( 16) 6 112.614( 33) 3 -62.480( 49) 0 18 18 F 14 1.369247( 17) 6 109.268( 34) 3 56.485( 50) 0 19 19 F 14 1.353730( 18) 6 112.026( 35) 3 175.254( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.084457 3 6 1.254799 0.000000 0.510062 4 1 -0.467329 0.911310 -0.316156 5 1 -0.531230 -0.915625 -0.151877 6 6 1.977307 -1.263845 0.902720 7 1 1.817591 0.911728 0.572811 8 8 -0.604849 0.007691 3.887126 9 6 -0.825126 1.250183 4.087357 10 8 -0.619712 2.104586 3.190329 11 1 -0.158352 1.009604 2.208331 12 1 -1.198394 1.553980 5.065299 13 8 1.102209 -2.355690 1.052420 14 6 2.975842 -1.673370 -0.156096 15 1 2.540552 -1.077468 1.807351 16 1 0.589510 -2.318079 1.856188 17 9 2.387873 -1.959775 -1.344720 18 9 3.849940 -0.642549 -0.375641 19 9 3.707123 -2.747310 0.223993 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.084457 0.000000 3 C 1.354505 2.013266 0.000000 4 H 1.071839 2.609947 2.116329 0.000000 5 H 1.069411 2.474220 2.113393 1.835419 0.000000 6 C 2.514349 2.627461 1.507814 3.491877 2.743390 7 H 2.112581 2.533764 1.073275 2.451759 3.062899 8 O 3.933910 1.901451 3.855244 4.301513 4.143848 9 C 4.353192 2.501080 4.322741 4.431003 4.769508 10 O 3.871889 2.456884 3.889332 3.707097 4.505535 11 H 2.433332 1.029427 2.429077 2.545224 3.068571 12 H 5.432150 3.568812 5.402147 5.468779 5.810592 13 O 2.805660 2.798078 2.422129 3.874241 2.488422 14 C 3.417626 4.083611 2.491169 4.308320 3.588001 15 H 3.298767 2.773469 2.120626 4.184719 3.647001 16 H 3.027614 2.402731 2.761911 4.032982 2.693559 17 F 3.369113 4.615399 2.926566 4.177709 3.321789 18 F 3.921226 4.613782 2.816398 4.588772 4.395371 19 F 4.619593 4.975118 3.693703 5.577034 4.632492 6 7 8 9 10 6 C 0.000000 7 H 2.206234 0.000000 8 O 4.146205 4.203592 0.000000 9 C 4.931114 4.410277 1.277655 0.000000 10 O 4.829492 3.770246 2.209687 1.255730 0.000000 11 H 3.381454 2.566877 2.005378 2.008284 1.541479 12 H 5.945778 5.448955 2.032584 1.089950 2.038027 13 O 1.407242 3.379026 4.066346 5.091934 5.237340 14 C 1.511911 2.924993 5.656409 6.403236 6.196735 15 H 1.081823 2.450237 3.923848 4.684462 4.693118 16 H 1.986577 3.686040 3.310650 4.439798 4.775155 17 F 2.388277 3.499667 6.340309 7.080583 6.792000 18 F 2.350951 2.728696 6.199930 6.734763 6.343554 19 F 2.377731 4.132864 6.292986 7.172644 7.145736 11 12 13 14 15 11 H 0.000000 12 H 3.088737 0.000000 13 O 3.774963 6.056525 0.000000 14 C 4.755212 7.423140 2.331646 0.000000 15 H 3.435220 5.614130 2.067028 2.097547 0.000000 16 H 3.428815 5.337399 0.954106 3.187400 2.312589 17 F 5.284377 8.142243 2.748811 1.356673 3.276787 18 F 5.047071 7.740429 3.538959 1.369247 2.582461 19 F 5.744032 8.124250 2.761382 1.353730 2.579978 16 17 18 19 16 H 0.000000 17 F 3.688943 0.000000 18 F 4.291720 2.193590 0.000000 19 F 3.545111 2.195789 2.193166 0.000000 Interatomic angles: O2-C1-C3= 67.8788 O2-C1-H4=107.1555 C3-C1-H4=120.9966 O2-C1-H5= 98.1647 C3-C1-H5=120.9082 H4-C1-H5=118.0009 C1-C3-C6=122.8176 C1-C3-H7=120.5164 C6-C3-H7=116.4581 C1-O2-O8=161.4505 O2-O8-C9=101.9672 O8-C9-O10=121.4345 C1-O2-H11= 96.9113 O8-O2-H11= 80.3877 O8-C9-H12=118.0804 O10-C9-H12=120.4851 C3-C6-O13=112.3376 C3-C6-C14=111.17 O13-C6-C14=105.9644 C3-C6-H15=108.8346 O13-C6-H15=111.6218 C14-C6-H15=106.7633 C6-O13-H16=113.1532 C6-C14-F17=112.6139 C6-C14-F18=109.2679 F17-C14-F18=107.1646 C6-C14-F19=112.0259 F17-C14-F19=108.218 F18-C14-F19=107.3021 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9912819 0.3847308 0.3728320 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0475200186 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.415D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 4.00D-15 for orbital 63. Alpha deviation from orthogonality is 5.79D-15 for orbitals 111 106. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678269434 A.U. AFTER 17 CYCLES CONVG = 0.6650D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906339225308D+02 PE=-3.424983782559D+03 EE= 1.067624070575D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18295 KCalc= 0 KAssym= 195702 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013299 -0.000104217 -0.000551519 2 8 0.000224772 0.000218476 -0.000095267 3 6 0.000033095 -0.000267617 0.000074842 4 1 0.000059199 -0.000037919 -0.000073739 5 1 -0.000003988 0.000013653 -0.000019263 6 6 0.000281392 0.000182829 -0.000058466 7 1 0.000037387 -0.000038852 -0.000062489 8 8 -0.000037948 -0.000187568 0.000444387 9 6 -0.002975416 0.002135741 0.007979996 10 8 0.000057425 -0.000005844 -0.000144955 11 1 -0.000380578 0.000500619 0.000269611 12 1 0.002982309 -0.002349076 -0.007871052 13 8 -0.000103807 0.000187075 0.000049813 14 6 -0.000378407 -0.000149235 0.000276444 15 1 -0.000014445 -0.000017659 -0.000040114 16 1 -0.000016069 -0.000163480 0.000031068 17 9 -0.000054117 -0.000000349 -0.000187100 18 9 0.000201401 0.000216688 -0.000032099 19 9 0.000101092 -0.000133264 0.000009902 ------------------------------------------------------------------- MAX 0.007979996 RMS 0.001650607 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000583( 1) 3 C 1 0.000104( 2) 2 0.000153( 19) 4 H 1 -0.000036( 3) 2 0.000179( 20) 3 0.000068( 36) 0 5 H 1 -0.000007( 4) 2 0.000041( 21) 3 0.000021( 37) 0 6 C 3 -0.000082( 5) 1 -0.000138( 22) 2 -0.000165( 38) 0 7 H 3 -0.000017( 6) 1 0.000047( 23) 2 -0.000135( 39) 0 8 O 2 0.000377( 7) 1 0.000497( 24) 3 0.000255( 40) 0 9 C 8 -0.000230( 8) 2 -0.000473( 25) 1 -0.000065( 41) 0 10 O 9 0.000109( 9) 8 -0.000265( 26) 2 -0.000013( 42) 0 11 H 2 0.000582( 10) 1 0.000391( 27) 3 0.000576( 43) 0 12 H 9 -0.008738( 11) 8 0.000189( 28) 2 -0.000018( 44) 0 13 O 6 0.000065( 12) 3 -0.000108( 29) 1 -0.000085( 45) 0 14 C 6 -0.000115( 13) 3 0.000067( 30) 1 -0.000124( 46) 0 15 H 6 -0.000044( 14) 3 0.000025( 31) 1 -0.000011( 47) 0 16 H 13 0.000028( 15) 6 0.000253( 32) 3 -0.000143( 48) 0 17 F 14 0.000187( 16) 6 0.000065( 33) 3 0.000110( 49) 0 18 F 14 0.000297( 17) 6 -0.000003( 34) 3 0.000050( 50) 0 19 F 14 0.000163( 18) 6 0.000096( 35) 3 0.000019( 51) 0 ------------------------------------------------------------------------ MAX 0.008738263 RMS 0.001243365 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 3 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14897 0.00237 0.00661 0.00994 0.01516 1 R2 0.51374 -0.10261 -0.09320 0.07833 -0.01870 2 R3 -0.10191 0.00313 -0.00112 0.00272 0.00218 3 R4 0.00419 -0.00194 -0.00004 0.00178 -0.00011 4 R5 0.00090 -0.00073 -0.00296 -0.00018 0.00100 5 R6 -0.00704 0.00074 -0.01074 0.00118 -0.00153 6 R7 0.00339 0.00143 0.00116 -0.00228 -0.00324 7 R8 -0.63777 -0.01205 0.01109 -0.01083 0.00057 8 R9 0.11661 0.00075 -0.00108 0.00131 0.00008 9 R10 -0.10673 -0.00117 0.00000 0.00439 -0.00179 10 R11 -0.15504 0.00097 -0.00603 0.03528 -0.00551 11 R13 0.01304 0.00030 0.00096 0.00041 -0.00792 12 R14 0.00202 -0.00018 -0.00174 -0.00140 -0.00072 13 R15 0.00506 0.00071 -0.00029 -0.00041 0.00391 14 R16 -0.00682 0.00070 -0.00439 0.00145 0.00004 15 R17 -0.00668 -0.00044 -0.00235 0.00866 -0.01203 16 R18 -0.00230 -0.00063 -0.00075 0.01264 -0.00396 17 R19 0.00615 -0.00042 0.00082 0.00917 0.00942 18 A3 0.32512 0.06818 0.06185 -0.07266 0.00857 19 A4 -0.05784 -0.02310 0.00899 0.07842 -0.00462 20 A5 -0.10352 -0.04172 -0.02423 -0.01264 -0.00445 21 A6 0.00870 -0.00878 0.00322 0.00233 -0.00409 22 A7 0.01187 0.00223 0.00423 -0.00037 0.00421 23 A8 0.04220 -0.11108 0.00760 -0.01901 -0.00436 24 A9 0.18593 0.00201 0.00211 -0.01413 0.00226 25 A10 0.04745 0.00057 0.00234 0.00067 0.00008 26 A11 -0.26113 0.20566 0.01479 -0.01386 0.00436 27 A12 -0.10686 -0.00025 -0.00019 0.00309 -0.00058 28 A13 0.02144 -0.00017 -0.00875 0.00180 0.03416 29 A14 0.00326 0.00075 0.00892 0.00263 0.02320 30 A15 0.02786 0.00730 -0.01277 -0.01057 -0.03661 31 A16 0.00726 0.00296 0.00748 -0.00581 -0.00066 32 A17 0.01173 -0.00038 0.00209 0.00213 0.00503 33 A18 0.00602 -0.00018 0.00139 0.00029 0.02138 34 A19 -0.00232 0.00143 -0.00451 0.00054 -0.02467 35 T4 -0.04346 -0.01687 -0.00003 0.03502 -0.00736 36 T5 0.04397 0.01381 0.00540 0.00834 -0.00214 37 T6 -0.08380 -0.01528 -0.11087 -0.04127 -0.00996 38 T7 0.04708 -0.01402 0.00692 -0.06213 0.00074 39 T8 0.06143 0.24144 -0.00708 0.74524 -0.04217 40 T9 -0.00908 -0.77978 -0.02392 -0.18664 0.01684 41 T10 -0.01043 -0.02339 -0.00505 0.06137 -0.02652 42 T11 -0.09909 -0.50344 -0.03317 0.60761 -0.04931 43 T12 -0.00490 -0.02864 -0.00513 0.06077 -0.02787 44 T13 0.03755 -0.00822 0.47425 0.00751 -0.02017 45 T14 0.02421 -0.01186 0.49514 0.01550 0.02786 46 T15 0.01140 -0.01262 0.49555 0.01509 -0.00773 47 T16 0.02636 0.07123 -0.50590 -0.01900 0.02635 48 T17 -0.00825 0.00545 -0.00549 -0.03950 -0.58540 49 T18 0.00792 0.00506 -0.00223 -0.04048 -0.56068 50 T19 -0.00312 0.00501 -0.00450 -0.04257 -0.57430 6 7 8 9 10 EIGENVALUES -- 0.01854 0.02245 0.05348 0.05864 0.08488 1 R2 -0.12763 0.20203 0.44040 0.58587 0.11047 2 R3 0.00182 -0.00038 0.01273 0.01423 0.02303 3 R4 -0.00034 -0.00027 0.00098 -0.00195 0.00065 4 R5 -0.00052 0.00018 0.00134 0.00430 -0.00178 5 R6 0.00137 -0.00421 0.01415 -0.01381 -0.00119 6 R7 0.00040 0.00012 0.00301 -0.00062 -0.00107 7 R8 -0.02447 0.01362 0.17557 0.19433 0.02836 8 R9 0.00238 -0.00016 -0.01333 -0.02376 -0.00879 9 R10 -0.00194 0.00205 0.01566 0.02671 0.00857 10 R11 0.00096 -0.00745 0.05539 0.08397 0.00150 11 R13 -0.00123 0.00726 -0.00680 0.01494 0.01011 12 R14 -0.00131 0.00939 -0.00225 -0.02062 -0.00508 13 R15 0.00126 -0.00413 -0.00098 -0.00081 0.00055 14 R16 0.00245 -0.00913 0.00261 0.00367 -0.00199 15 R17 0.00044 0.00184 0.00880 0.00923 0.00150 16 R18 0.00010 0.00289 0.01104 0.00280 -0.00031 17 R19 -0.00188 0.00878 0.00433 0.00307 0.00231 18 A3 0.07126 -0.13214 -0.21641 -0.29438 -0.07162 19 A4 -0.00778 -0.01650 0.39650 -0.20765 -0.03603 20 A5 -0.03481 0.03529 -0.26106 0.38260 -0.07931 21 A6 0.00492 -0.03318 0.04177 0.00835 -0.01423 22 A7 -0.00138 0.00822 -0.04391 0.00392 -0.01077 23 A8 -0.15762 -0.04346 0.20722 0.01338 -0.91387 24 A9 0.00176 0.00285 -0.05396 -0.07209 -0.01865 25 A10 -0.00103 0.00658 -0.00570 -0.01079 0.00114 26 A11 0.06167 0.03317 0.11051 0.06458 -0.16056 27 A12 -0.00125 -0.00248 0.01636 0.03316 0.00453 28 A13 0.00748 -0.03881 0.01707 -0.00939 -0.00438 29 A14 0.00151 -0.01251 -0.00483 0.04483 0.01700 30 A15 -0.00462 0.03933 -0.02510 -0.04114 0.00409 31 A16 -0.00666 0.02424 -0.02548 -0.03090 0.00171 32 A17 -0.00060 0.00102 0.00202 -0.00167 0.00120 33 A18 -0.00282 0.00898 -0.00041 -0.00230 0.00300 34 A19 0.00349 -0.00897 0.00501 0.00469 0.00021 35 T4 -0.01117 0.00617 0.17751 -0.01452 0.01222 36 T5 0.01407 -0.02946 0.12395 -0.12104 0.04909 37 T6 -0.06120 0.18736 -0.20544 0.31581 0.09672 38 T7 -0.01209 -0.01327 -0.55733 0.28315 -0.25947 39 T8 0.24914 0.06226 -0.09163 -0.00511 -0.05805 40 T9 0.25288 -0.00759 -0.02219 -0.08165 0.05598 41 T10 -0.59591 -0.17161 -0.05144 -0.05299 0.07737 42 T11 -0.08013 -0.08023 -0.09787 -0.03427 -0.00704 43 T12 -0.63596 -0.19005 -0.07106 -0.09287 0.12496 44 T13 0.04803 -0.21015 0.02617 0.08912 0.02411 45 T14 0.05680 -0.26543 0.04420 0.15351 0.03265 46 T15 0.05611 -0.25917 0.03679 0.18373 0.04253 47 T16 0.20307 -0.79817 0.07306 0.19576 0.02494 48 T17 0.02609 -0.01695 0.00600 -0.00102 -0.00150 49 T18 0.02290 -0.00775 -0.00054 -0.00563 0.00017 50 T19 0.02389 -0.01017 0.00031 -0.00131 -0.00066 11 12 13 14 15 EIGENVALUES -- 0.13443 0.14395 0.15695 0.17484 0.18314 1 R2 -0.19865 -0.17298 0.00872 -0.01762 0.03821 2 R3 0.02860 0.01538 0.03495 -0.00954 0.00305 3 R4 0.02853 -0.02360 -0.00771 0.00855 0.03358 4 R5 -0.02977 0.02083 0.00582 -0.00300 -0.03086 5 R6 -0.08531 0.04224 0.03596 0.03477 0.30555 6 R7 0.00206 -0.00439 -0.00108 -0.00620 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-0.09220 -0.92149 0.01347 15 R17 -0.25013 -0.21150 0.45218 -0.15234 -0.13999 16 R18 0.65102 -0.33761 -0.12242 0.06452 -0.13732 17 R19 -0.30963 0.40918 -0.43168 -0.02344 -0.14628 18 A3 0.02279 0.02095 0.03533 -0.00432 0.13558 19 A4 0.00297 0.00297 -0.00522 -0.00551 0.02100 20 A5 -0.00828 0.00460 0.01245 0.00603 0.01727 21 A6 0.09302 0.22517 -0.01074 0.01609 -0.00029 22 A7 0.08043 0.20332 0.02595 -0.02302 0.01769 23 A8 -0.00528 -0.01259 -0.00908 -0.00198 -0.01539 24 A9 0.00859 0.00414 0.01555 -0.00679 0.03738 25 A10 -0.01344 -0.01720 0.00123 0.02438 0.37669 26 A11 0.00090 0.00288 -0.00187 0.01160 0.12287 27 A12 -0.00183 0.00586 -0.00087 0.00606 0.02038 28 A13 -0.12755 -0.27649 0.00243 0.17655 -0.09773 29 A14 0.11229 -0.07202 -0.33671 0.00288 0.00796 30 A15 0.01856 0.03531 -0.11355 0.14944 -0.05904 31 A16 -0.11904 -0.11263 -0.05960 -0.05735 -0.00446 32 A17 -0.11254 -0.05603 0.27172 -0.06645 -0.04411 33 A18 0.22835 -0.16245 -0.08185 0.02828 -0.04959 34 A19 -0.10923 0.18485 -0.20710 -0.01864 -0.03384 35 T4 0.01254 0.01134 0.00286 0.00469 0.00988 36 T5 -0.01530 -0.01460 0.00072 -0.00895 -0.00663 37 T6 0.03558 -0.00391 -0.02532 -0.01576 0.02150 38 T7 -0.00444 -0.01514 -0.00110 0.00272 -0.01624 39 T8 -0.00606 -0.00385 0.00249 -0.00115 -0.03225 40 T9 -0.00442 -0.00523 0.00125 -0.00128 -0.00876 41 T10 -0.00445 -0.00323 0.00326 -0.00072 -0.00984 42 T11 0.00515 0.00652 -0.00350 0.00504 0.05663 43 T12 0.00097 0.00110 0.00013 0.00016 0.00067 44 T13 0.11006 -0.14193 -0.11905 -0.18568 0.08543 45 T14 -0.06195 -0.01895 -0.27573 0.09662 -0.00944 46 T15 -0.03753 0.14067 0.37292 0.07451 -0.07504 47 T16 0.00418 -0.00318 -0.00995 -0.00397 0.00558 48 T17 0.08311 -0.06823 0.02054 -0.00006 0.00510 49 T18 -0.01846 0.06492 -0.06001 0.01804 -0.00672 50 T19 -0.06283 -0.00676 0.01432 -0.00333 -0.00392 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64191 0.70476 0.73325 0.78602 1 R2 -0.00381 0.00560 0.01774 -0.05426 0.00097 2 R3 -0.10489 0.07033 0.51158 -0.70239 -0.09164 3 R4 -0.00048 -0.00212 0.00128 -0.00486 -0.00161 4 R5 -0.03042 0.00312 0.00196 -0.00306 0.00739 5 R6 0.17103 -0.01123 0.03512 -0.05544 -0.14071 6 R7 0.00163 0.00076 -0.00400 0.00137 -0.00228 7 R8 -0.00208 0.02852 0.22018 0.12980 -0.01478 8 R9 -0.10821 0.21685 -0.18817 -0.10993 0.00827 9 R10 0.03232 -0.13530 0.20514 0.21901 0.01439 10 R11 -0.00621 0.05783 0.09570 0.00063 -0.00060 11 R13 -0.06343 0.05670 -0.00347 0.00980 0.24241 12 R14 0.02216 -0.16749 -0.00019 -0.01380 0.06002 13 R15 -0.02617 -0.00386 -0.00696 0.01019 -0.00395 14 R16 0.35662 0.04074 0.00351 -0.01975 0.03728 15 R17 -0.15675 -0.53035 0.00030 -0.03263 -0.04447 16 R18 0.04086 -0.45836 0.01681 -0.04748 0.22220 17 R19 -0.03419 -0.55767 0.01874 -0.03497 -0.08101 18 A3 0.00224 -0.03330 0.09019 -0.21393 -0.03258 19 A4 -0.01266 -0.00259 0.02590 -0.04523 -0.00965 20 A5 0.02000 0.00068 0.02610 -0.05747 0.00337 21 A6 0.07495 -0.00127 0.16099 -0.22827 -0.04132 22 A7 -0.03885 0.01771 0.11168 -0.15289 0.02183 23 A8 -0.01095 0.00397 0.07627 0.03016 -0.00923 24 A9 0.00928 -0.00991 0.44782 0.23229 -0.00795 25 A10 0.05291 -0.09039 -0.32315 -0.28906 -0.00289 26 A11 0.01313 -0.02713 -0.38615 -0.26522 -0.00174 27 A12 0.00646 0.02030 -0.20148 -0.17389 -0.00434 28 A13 0.52277 -0.02082 -0.02583 0.03259 -0.49596 29 A14 -0.01300 -0.01940 -0.00682 0.01702 -0.43059 30 A15 0.34725 -0.00164 0.03455 -0.03511 -0.02483 31 A16 0.04469 0.02621 0.00122 -0.00534 0.10993 32 A17 -0.04848 -0.15980 -0.02857 0.01274 -0.07980 33 A18 0.01748 -0.14348 -0.00996 -0.00333 0.01073 34 A19 -0.04186 -0.14693 -0.00866 -0.01125 -0.07969 35 T4 0.01742 -0.00884 -0.04952 0.06683 -0.00440 36 T5 -0.01603 0.01086 0.05490 -0.06548 -0.00319 37 T6 -0.04193 -0.01193 0.03442 -0.07270 -0.07229 38 T7 0.00590 -0.00482 -0.01962 0.03427 0.00773 39 T8 -0.00339 0.01854 0.12556 0.09125 -0.00324 40 T9 -0.00250 -0.00040 0.02001 0.01890 0.00087 41 T10 -0.00132 0.00133 0.01926 0.01850 0.00113 42 T11 0.00546 -0.00493 -0.14211 -0.11746 -0.00532 43 T12 0.00063 -0.00043 -0.00237 -0.00072 0.00043 44 T13 -0.49672 0.05290 -0.05916 0.08903 -0.41536 45 T14 0.11866 0.02254 0.04727 -0.05499 0.41520 46 T15 0.33000 -0.07538 0.00431 -0.01878 -0.02629 47 T16 -0.03978 -0.00293 -0.00495 0.01463 0.00924 48 T17 -0.00468 0.01362 -0.00442 0.01309 -0.14808 49 T18 0.03377 -0.00436 -0.00134 -0.00164 0.01490 50 T19 0.00112 -0.00867 0.00737 -0.01149 0.12621 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98317 1.14361 1 R2 -0.04115 0.00251 0.00210 0.00209 0.01907 2 R3 -0.07618 -0.00493 0.00417 0.01883 0.02692 3 R4 -0.00132 -0.00006 0.00045 0.00052 0.00027 4 R5 -0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 -0.01124 -0.02054 0.00250 -0.00110 0.00385 6 R7 -0.00098 -0.00078 0.00321 -0.00356 0.00056 7 R8 0.14996 -0.00656 -0.00233 0.00807 -0.09565 8 R9 -0.22222 0.00589 0.00450 -0.02424 -0.43143 9 R10 -0.75546 0.00114 0.00711 -0.00410 -0.43410 10 R11 0.20522 0.00180 -0.00105 -0.01078 -0.17081 11 R13 0.01478 0.02888 -0.00244 0.02447 0.00555 12 R14 0.00635 0.00821 0.00020 0.11117 -0.00308 13 R15 0.00169 0.00030 -0.00389 -0.00220 -0.00024 14 R16 -0.00480 0.00554 -0.00039 -0.00049 0.00210 15 R17 0.02311 0.03582 -0.23553 -0.16372 0.01351 16 R18 0.02776 -0.16130 0.03615 -0.14840 0.01230 17 R19 0.03117 0.15881 0.14749 -0.19126 0.01283 18 A3 -0.10749 0.00170 0.00460 0.01002 0.03988 19 A4 -0.01375 -0.00171 0.00000 0.00364 0.00402 20 A5 -0.01614 0.00075 -0.00024 0.00137 0.00421 21 A6 -0.03115 -0.00903 0.00671 0.00514 0.00788 22 A7 -0.01933 0.00377 0.00221 0.00310 0.00445 23 A8 0.02180 -0.00188 -0.00108 0.00250 -0.00089 24 A9 0.37081 -0.00072 -0.00440 -0.01599 -0.42601 25 A10 0.28021 0.00586 -0.00280 -0.03639 -0.61201 26 A11 -0.17148 0.00174 0.00274 -0.00146 0.03225 27 A12 0.19344 0.00117 -0.00146 -0.00947 -0.15659 28 A13 -0.00727 -0.09648 0.01616 -0.06355 0.00359 29 A14 -0.00121 -0.09873 0.00199 -0.01173 -0.00316 30 A15 -0.00368 0.00074 0.00119 -0.00225 0.00016 31 A16 0.00393 0.01644 -0.00272 0.01559 0.00826 32 A17 0.01930 -0.11371 0.32390 0.51033 -0.02281 33 A18 0.01759 0.27063 -0.04456 0.57409 -0.02338 34 A19 0.01281 -0.25428 -0.12847 0.53735 -0.02432 35 T4 0.00582 -0.00065 -0.00044 -0.00237 -0.00162 36 T5 -0.00421 -0.00020 -0.00062 -0.00005 0.00056 37 T6 -0.01996 -0.00960 0.00209 0.00081 0.00728 38 T7 0.00970 0.00222 -0.00001 0.00007 -0.00372 39 T8 0.04899 -0.00190 0.00033 0.00310 -0.00655 40 T9 0.00652 -0.00001 0.00032 -0.00071 -0.00195 41 T10 0.00550 -0.00004 0.00057 -0.00026 -0.00075 42 T11 -0.06516 0.00000 0.00053 0.00286 0.01338 43 T12 -0.00046 0.00010 0.00001 -0.00027 -0.00021 44 T13 0.01059 -0.09816 0.01276 -0.06747 -0.00429 45 T14 0.00013 0.09412 -0.01546 0.05138 0.00010 46 T15 -0.00604 -0.00172 0.00279 0.01094 0.00122 47 T16 0.00641 0.00118 -0.00085 -0.00103 -0.00666 48 T17 0.00202 0.69506 0.16386 0.01620 0.00335 49 T18 -0.00585 -0.21514 -0.69987 0.05674 -0.00450 50 T19 0.00571 -0.47719 0.52959 -0.06809 0.00129 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000058 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00007835 STEP TAKEN. STEPSIZE IS 0.109747 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.939052 -0.000583 0.027310 3.966362 2 2.559644 -0.000104 -0.000392 2.559252 3 2.025481 0.000036 0.000204 2.025685 4 2.020894 0.000007 0.000091 2.020985 5 2.849354 0.000082 0.000060 2.849414 6 2.028196 0.000017 -0.000271 2.027925 7 3.593222 -0.000377 0.002866 3.596088 8 2.414418 0.000230 -0.000430 2.413989 9 2.372986 -0.000109 0.000959 2.373945 10 1.945335 -0.000582 0.005549 1.950884 11 2.659302 -0.000065 0.000242 2.659544 12 2.857097 0.000115 -0.000469 2.856628 13 2.044349 0.000044 -0.000292 2.044057 14 1.802999 -0.000028 -0.000016 1.802983 15 2.563741 -0.000187 0.001146 2.564887 16 2.587502 -0.000297 0.001687 2.589189 17 2.558179 -0.000163 0.000930 2.559109 18 1.184708 -0.000153 -0.014012 1.170696 19 1.870216 -0.000179 0.009098 1.879314 20 1.713297 -0.000041 0.002315 1.715613 21 2.143572 0.000138 0.000529 2.144101 22 2.103408 -0.000047 -0.000053 2.103356 23 2.817842 -0.000497 0.016310 2.834152 24 1.779664 0.000473 -0.002556 1.777108 25 2.119432 0.000265 -0.000724 2.118707 26 1.691422 -0.000391 -0.016679 1.674743 27 2.060892 -0.000189 0.001409 2.062301 28 1.960660 0.000108 -0.000618 1.960042 29 1.940282 -0.000067 -0.000017 1.940265 30 1.899522 -0.000025 -0.000441 1.899081 31 1.974895 -0.000253 0.000439 1.975334 32 1.965484 -0.000065 0.000389 1.965872 33 1.907084 0.000003 -0.000330 1.906754 34 1.955220 -0.000096 0.000501 1.955721 35 -2.044640 -0.000068 0.004863 -2.039776 36 2.096517 -0.000021 -0.000350 2.096167 37 1.498382 0.000165 -0.000260 1.498122 38 -1.737913 0.000135 -0.005186 -1.743099 39 3.128878 -0.000255 0.023833 3.152711 40 -1.442356 0.000065 0.053539 -1.388818 41 -0.009013 0.000013 0.007730 -0.001283 42 1.726375 -0.000576 0.081238 1.807613 43 3.133566 0.000018 0.007731 3.141297 44 -0.302678 0.000085 -0.005178 -0.307856 45 1.766497 0.000124 -0.005645 1.760851 46 -2.469148 0.000011 -0.004769 -2.473917 47 -1.308422 0.000143 -0.009911 -1.318333 48 -1.090490 -0.000110 0.003501 -1.086989 49 0.985843 -0.000050 0.003016 0.988860 50 3.058753 -0.000019 0.002865 3.061618 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000583 0.000450 NO RMS FORCE 0.000223 0.000300 YES MAXIMUM DISPLACEMENT 0.081238 0.001800 NO RMS DISPLACEMENT 0.015521 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000039 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.098909( 1) 3 3 C 1 1.354298( 2) 2 67.076( 19) 4 4 H 1 1.071946( 3) 2 107.677( 20) 3 -116.871( 36) 0 5 5 H 1 1.069459( 4) 2 98.297( 21) 3 120.102( 37) 0 6 6 C 3 1.507845( 5) 1 122.848( 22) 2 85.836( 38) 0 7 7 H 3 1.073132( 6) 1 120.513( 23) 2 -99.872( 39) 0 8 8 O 2 1.902968( 7) 1 162.385( 24) 3 180.637( 40) 0 9 9 C 8 1.277428( 8) 2 101.821( 25) 1 -79.573( 41) 0 10 10 O 9 1.256237( 9) 8 121.393( 26) 2 -0.074( 42) 0 11 11 H 2 1.032363( 10) 1 95.956( 27) 3 103.569( 43) 0 12 12 H 9 1.089950( 11) 8 118.161( 28) 2 179.983( 44) 0 13 13 O 6 1.407370( 12) 3 112.302( 29) 1 -17.639( 45) 0 14 14 C 6 1.511663( 13) 3 111.169( 30) 1 100.889( 46) 0 15 15 H 6 1.081668( 14) 3 108.809( 31) 1 -141.745( 47) 0 16 16 H 13 0.954098( 15) 6 113.178( 32) 3 -75.535( 48) 0 17 17 F 14 1.357280( 16) 6 112.636( 33) 3 -62.280( 49) 0 18 18 F 14 1.370140( 17) 6 109.249( 34) 3 56.657( 50) 0 19 19 F 14 1.354222( 18) 6 112.055( 35) 3 175.418( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.098909 3 6 1.247338 0.000000 0.527513 4 1 -0.461619 0.911061 -0.325493 5 1 -0.530756 -0.915545 -0.154334 6 6 1.964790 -1.263417 0.930798 7 1 1.810918 0.910825 0.593756 8 8 -0.575840 -0.006403 3.912649 9 6 -0.884356 1.219934 4.093584 10 8 -0.763790 2.067546 3.174264 11 1 -0.240895 0.998133 2.206026 12 1 -1.257363 1.517340 5.073588 13 8 1.086457 -2.353563 1.075034 14 6 2.972437 -1.677265 -0.117296 15 1 2.518912 -1.074635 1.840367 16 1 0.571989 -2.317653 1.877739 17 9 2.395810 -1.962805 -1.312360 18 9 3.852349 -0.648570 -0.329012 19 9 3.697150 -2.753357 0.270950 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.098909 0.000000 3 C 1.354298 2.006274 0.000000 4 H 1.071946 2.630750 2.116172 0.000000 5 H 1.069459 2.489383 2.112997 1.835909 0.000000 6 C 2.514559 2.611724 1.507845 3.492002 2.743405 7 H 2.112243 2.524779 1.073132 2.451416 3.062466 8 O 3.954801 1.902968 3.844888 4.337814 4.167604 9 C 4.362082 2.499811 4.330037 4.449983 4.767611 10 O 3.864463 2.452450 3.914675 3.698251 4.475791 11 H 2.433280 1.032363 2.455303 2.542614 3.052455 12 H 5.442846 3.568193 5.407647 5.490979 5.811889 13 O 2.806305 2.787107 2.421760 3.875020 2.488899 14 C 3.415019 4.069418 2.490976 4.305289 3.585240 15 H 3.299502 2.750746 2.120219 4.185392 3.647550 16 H 3.037201 2.397416 2.765994 4.043163 2.703937 17 F 3.363748 4.607523 2.925188 4.171081 3.317012 18 F 3.920393 4.599569 2.817864 4.587241 4.394701 19 F 4.617716 4.958964 3.694371 5.574860 4.629644 6 7 8 9 10 6 C 0.000000 7 H 2.205584 0.000000 8 O 4.114161 4.189627 0.000000 9 C 4.928273 4.428188 1.277428 0.000000 10 O 4.855265 3.824415 2.209480 1.256237 0.000000 11 H 3.406737 2.610933 2.008443 2.006518 1.534454 12 H 5.939493 5.463616 2.033235 1.089950 2.038080 13 O 1.407370 3.378268 4.040353 5.075986 5.232245 14 C 1.511663 2.924539 5.623389 6.403134 6.230359 15 H 1.081668 2.448948 3.874657 4.682336 4.735897 16 H 1.986959 3.688716 3.286373 4.421022 4.763954 17 F 2.388866 3.497588 6.321308 7.079093 6.808569 18 F 2.351178 2.729588 6.165462 6.744408 6.399920 19 F 2.378317 4.133800 6.250294 7.168666 7.181248 11 12 13 14 15 11 H 0.000000 12 H 3.086372 0.000000 13 O 3.778210 6.038693 0.000000 14 C 4.783417 7.419028 2.331512 0.000000 15 H 3.470823 5.606452 2.067200 2.097926 0.000000 16 H 3.429722 5.316686 0.954098 3.186285 2.310194 17 F 5.300793 8.138637 2.750772 1.357280 3.277757 18 F 5.088486 7.745218 3.539563 1.370140 2.581819 19 F 5.772901 8.114886 2.760815 1.354222 2.582522 16 17 18 19 16 H 0.000000 17 F 3.691744 0.000000 18 F 4.291427 2.194469 0.000000 19 F 3.540937 2.196663 2.194122 0.000000 Interatomic angles: O2-C1-C3= 67.076 O2-C1-H4=107.6768 C3-C1-H4=120.9907 O2-C1-H5= 98.2974 C3-C1-H5=120.8838 H4-C1-H5=118.038 C1-C3-C6=122.8479 C1-C3-H7=120.5134 C6-C3-H7=116.4088 C1-O2-O8=162.385 O2-O8-C9=101.8208 O8-C9-O10=121.393 C1-O2-H11= 95.9557 O8-O2-H11= 80.4301 O8-C9-H12=118.1612 O10-C9-H12=120.4458 C3-C6-O13=112.3022 C3-C6-C14=111.169 O13-C6-C14=105.9624 C3-C6-H15=108.8093 O13-C6-H15=111.6369 C14-C6-H15=106.8176 C6-O13-H16=113.1783 C6-C14-F17=112.6362 C6-C14-F18=109.2489 F17-C14-F18=107.1414 C6-C14-F19=112.0546 F17-C14-F19=108.2167 F18-C14-F19=107.2907 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9992057 0.3852728 0.3723150 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.1538028558 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.400D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 4.44D-15 for orbital 112. Alpha deviation from orthogonality is 1.03D-14 for orbitals 122 98. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678292973 A.U. AFTER 17 CYCLES CONVG = 0.7912D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906252676768D+02 PE=-3.425214569431D+03 EE= 1.067757205926D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18298 KCalc= 0 KAssym= 195699 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000303245 -0.000173158 -0.000090536 2 8 0.000198695 0.000196185 0.000142991 3 6 0.000126005 0.000008853 -0.000075363 4 1 0.000040131 -0.000020969 0.000016239 5 1 -0.000001289 -0.000014698 -0.000021959 6 6 0.000042179 -0.000095195 -0.000090441 7 1 0.000002012 -0.000010828 -0.000001567 8 8 -0.000253716 0.000040955 0.000094326 9 6 -0.003026796 0.002293084 0.007765084 10 8 -0.000006822 -0.000191654 0.000127300 11 1 0.000150812 0.000304301 0.000044502 12 1 0.003003017 -0.002378275 -0.007923211 13 8 0.000050040 0.000053314 -0.000012238 14 6 0.000220985 -0.000070793 -0.000162834 15 1 -0.000011841 -0.000006993 -0.000008044 16 1 0.000033332 -0.000008973 -0.000022374 17 9 0.000196289 0.000064830 0.000335630 18 9 -0.000244342 -0.000315697 0.000040223 19 9 -0.000215445 0.000325713 -0.000157728 ------------------------------------------------------------------- MAX 0.007923211 RMS 0.001639785 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000251( 1) 3 C 1 0.000123( 2) 2 0.000697( 19) 4 H 1 -0.000040( 3) 2 -0.000009( 20) 3 0.000051( 36) 0 5 H 1 0.000016( 4) 2 0.000040( 21) 3 -0.000013( 37) 0 6 C 3 0.000058( 5) 1 0.000057( 22) 2 0.000314( 38) 0 7 H 3 -0.000008( 6) 1 0.000013( 23) 2 -0.000007( 39) 0 8 O 2 0.000147( 7) 1 -0.000982( 24) 3 0.000441( 40) 0 9 C 8 -0.000263( 8) 2 -0.000102( 25) 1 0.000226( 41) 0 10 O 9 -0.000223( 9) 8 -0.000134( 26) 2 0.000010( 42) 0 11 H 2 0.000264( 10) 1 0.000034( 27) 3 -0.000423( 43) 0 12 H 9 -0.008801( 11) 8 0.000053( 28) 2 -0.000012( 44) 0 13 O 6 -0.000090( 12) 3 0.000090( 29) 1 0.000067( 45) 0 14 C 6 -0.000068( 13) 3 0.000046( 30) 1 -0.000018( 46) 0 15 H 6 -0.000014( 14) 3 0.000006( 31) 1 0.000014( 47) 0 16 H 13 -0.000037( 15) 6 -0.000003( 32) 3 -0.000029( 48) 0 17 F 14 -0.000393( 16) 6 0.000087( 33) 3 -0.000026( 49) 0 18 F 14 -0.000400( 17) 6 0.000076( 34) 3 -0.000006( 50) 0 19 F 14 -0.000419( 18) 6 0.000094( 35) 3 0.000033( 51) 0 ------------------------------------------------------------------------ MAX 0.008800616 RMS 0.001254818 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 4 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14904 0.00340 0.00661 0.00851 0.01513 1 R2 -0.51589 0.09912 -0.09761 0.05475 0.01074 2 R3 0.10190 -0.00069 -0.00162 0.00416 -0.00201 3 R4 -0.00420 0.00125 -0.00003 0.00099 -0.00007 4 R5 -0.00091 0.00072 -0.00296 -0.00046 -0.00102 5 R6 0.00702 -0.00084 -0.01078 0.00054 0.00146 6 R7 -0.00337 -0.00180 0.00134 -0.00193 0.00334 7 R8 0.63733 0.01900 0.01033 -0.00668 -0.00026 8 R9 -0.11649 -0.00481 -0.00046 -0.00096 -0.00041 9 R10 0.10668 0.00207 -0.00038 0.00455 0.00160 10 R11 0.15447 0.01432 -0.01023 0.04088 0.00505 11 R13 -0.01303 -0.00051 0.00095 0.00072 0.00790 12 R14 -0.00198 -0.00056 -0.00157 -0.00168 0.00075 13 R15 -0.00504 -0.00078 -0.00024 -0.00050 -0.00386 14 R16 0.00684 -0.00139 -0.00433 0.00071 -0.00016 15 R17 0.00671 -0.00266 -0.00228 0.00657 0.01134 16 R18 0.00232 -0.00271 -0.00080 0.00995 0.00306 17 R19 -0.00609 -0.00283 0.00095 0.00658 -0.01011 18 A3 -0.32412 -0.05818 0.06444 -0.05079 -0.00200 19 A4 0.05720 0.01136 0.00726 0.06279 -0.00125 20 A5 0.10328 0.03999 -0.02387 -0.01944 0.00364 21 A6 -0.00876 0.00635 0.00345 -0.00049 0.00354 22 A7 -0.01185 -0.00145 0.00414 0.00059 -0.00406 23 A8 -0.04237 -0.00678 0.02802 -0.10009 -0.01290 24 A9 -0.18565 -0.00912 0.00399 -0.01670 -0.00208 25 A10 -0.04738 -0.00229 0.00260 -0.00010 -0.00024 26 A11 0.26262 -0.19754 0.01636 0.02200 0.00153 27 A12 0.10671 0.00440 -0.00104 0.00516 0.00073 28 A13 -0.02142 -0.00047 -0.00861 -0.00075 -0.03430 29 A14 -0.00325 0.00015 0.00873 0.00270 -0.02321 30 A15 -0.02783 -0.00594 -0.01258 -0.00710 0.03740 31 A16 -0.00726 -0.00178 0.00757 -0.00360 0.00106 32 A17 -0.01175 0.00046 0.00199 0.00194 -0.00513 33 A18 -0.00602 0.00100 0.00128 0.00021 -0.02129 34 A19 0.00229 -0.00124 -0.00461 0.00120 0.02465 35 T4 0.04305 0.01435 -0.00137 0.02874 0.00477 36 T5 -0.04392 -0.01298 0.00506 0.01014 0.00214 37 T6 0.08351 0.02788 -0.11162 -0.03676 0.01250 38 T7 -0.04670 0.01379 0.00969 -0.05969 0.00176 39 T8 -0.06381 -0.09816 -0.06353 0.79989 0.02885 40 T9 0.00410 0.79211 -0.02927 -0.26035 -0.00263 41 T10 0.00994 -0.07117 0.01170 -0.01871 -0.01062 42 T11 0.09224 0.53657 -0.07240 0.50385 0.01275 43 T12 0.00431 -0.06312 0.01137 -0.02000 -0.01080 44 T13 -0.03714 0.01996 0.47250 0.03616 0.02073 45 T14 -0.02374 0.02262 0.49334 0.04154 -0.02783 46 T15 -0.01099 0.02403 0.49355 0.04262 0.00778 47 T16 -0.02549 -0.09092 -0.50057 -0.05673 -0.02608 48 T17 0.00798 -0.00478 -0.00514 -0.01812 0.58669 49 T18 -0.00817 -0.00394 -0.00186 -0.01930 0.56209 50 T19 0.00287 -0.00354 -0.00412 -0.02079 0.57583 6 7 8 9 10 EIGENVALUES -- 0.01959 0.02233 0.05400 0.05856 0.08653 1 R2 -0.15526 0.19135 0.45742 0.58037 0.07018 2 R3 0.00145 -0.00025 0.01357 0.01427 0.02253 3 R4 -0.00061 -0.00050 0.00096 -0.00203 0.00051 4 R5 -0.00063 0.00016 0.00140 0.00428 -0.00200 5 R6 0.00129 -0.00427 0.01414 -0.01387 -0.00162 6 R7 0.00087 0.00029 0.00287 -0.00061 -0.00098 7 R8 -0.02534 0.01465 0.18068 0.19393 0.01746 8 R9 0.00351 -0.00035 -0.01454 -0.02393 -0.00746 9 R10 -0.00276 0.00182 0.01634 0.02663 0.00757 10 R11 -0.00675 -0.00887 0.05916 0.08394 -0.00508 11 R13 -0.00187 0.00706 -0.00656 0.01492 0.01036 12 R14 -0.00131 0.00932 -0.00254 -0.02066 -0.00508 13 R15 0.00172 -0.00398 -0.00103 -0.00077 0.00074 14 R16 0.00277 -0.00914 0.00245 0.00362 -0.00199 15 R17 -0.00010 0.00108 0.00842 0.00886 0.00131 16 R18 -0.00022 0.00204 0.01049 0.00237 -0.00041 17 R19 -0.00133 0.00832 0.00383 0.00277 0.00253 18 A3 0.08925 -0.12338 -0.22403 -0.29010 -0.05109 19 A4 -0.01008 -0.02153 0.39602 -0.21199 -0.05562 20 A5 -0.04430 0.03273 -0.26004 0.38275 -0.07599 21 A6 0.00520 -0.03350 0.04176 0.00790 -0.01693 22 A7 -0.00145 0.00832 -0.04449 0.00423 -0.00832 23 A8 -0.12800 -0.04972 0.17589 0.00416 -0.92522 24 A9 0.00522 0.00337 -0.05662 -0.07195 -0.01408 25 A10 -0.00068 0.00643 -0.00608 -0.01091 0.00151 26 A11 0.09763 0.04595 0.09732 0.06602 -0.14767 27 A12 -0.00262 -0.00242 0.01752 0.03332 0.00320 28 A13 0.01021 -0.03808 0.01691 -0.00930 -0.00470 29 A14 0.00285 -0.01201 -0.00431 0.04499 0.01763 30 A15 -0.00656 0.03922 -0.02522 -0.04087 0.00537 31 A16 -0.00665 0.02454 -0.02569 -0.03051 0.00368 32 A17 -0.00053 0.00098 0.00203 -0.00169 0.00122 33 A18 -0.00216 0.00926 -0.00020 -0.00224 0.00278 34 A19 0.00238 -0.00928 0.00506 0.00464 0.00005 35 T4 -0.01512 0.00343 0.17943 -0.01652 0.00131 36 T5 0.01704 -0.02873 0.12459 -0.12125 0.04600 37 T6 -0.07527 0.18631 -0.19771 0.31713 0.09754 38 T7 -0.01314 -0.01158 -0.56368 0.28636 -0.24049 39 T8 0.16822 0.03286 -0.08673 -0.01103 -0.07893 40 T9 0.15319 -0.03182 0.00019 -0.08936 0.00714 41 T10 -0.59382 -0.18561 -0.03667 -0.05236 0.06616 42 T11 -0.23667 -0.14393 -0.06634 -0.04864 -0.07853 43 T12 -0.63771 -0.20487 -0.05183 -0.09127 0.11030 44 T13 0.05988 -0.20606 0.02564 0.09045 0.02773 45 T14 0.07237 -0.26050 0.04395 0.15483 0.03593 46 T15 0.06916 -0.25489 0.03705 0.18499 0.04575 47 T16 0.22771 -0.79052 0.07093 0.19837 0.03230 48 T17 -0.00255 -0.02453 0.00728 -0.00192 -0.00497 49 T18 -0.00469 -0.01494 0.00080 -0.00642 -0.00306 50 T19 -0.00440 -0.01748 0.00178 -0.00211 -0.00420 11 12 13 14 15 EIGENVALUES -- 0.13438 0.14391 0.15694 0.17489 0.18314 1 R2 -0.19601 0.16713 -0.00956 -0.01308 -0.03766 2 R3 0.02875 -0.01528 -0.03494 -0.00959 -0.00300 3 R4 0.02844 0.02374 0.00769 0.00852 -0.03359 4 R5 -0.02962 -0.02105 -0.00581 -0.00288 0.03087 5 R6 -0.08507 -0.04272 -0.03594 0.03444 -0.30565 6 R7 0.00203 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-0.00087 14 R16 -0.06754 -0.01289 0.09197 -0.92155 0.01300 15 R17 0.25011 -0.21142 -0.45234 -0.15203 -0.13945 16 R18 -0.65103 -0.33749 0.12236 0.06463 -0.13701 17 R19 0.30966 0.40927 0.43153 -0.02334 -0.14581 18 A3 -0.02285 0.02119 -0.03554 -0.00415 0.13624 19 A4 -0.00292 0.00286 0.00534 -0.00561 0.02062 20 A5 0.00829 0.00458 -0.01241 0.00601 0.01717 21 A6 -0.09302 0.22518 0.01074 0.01609 -0.00030 22 A7 -0.08042 0.20331 -0.02596 -0.02302 0.01770 23 A8 0.00537 -0.01286 0.00935 -0.00221 -0.01619 24 A9 -0.00860 0.00415 -0.01556 -0.00679 0.03742 25 A10 0.01343 -0.01721 -0.00121 0.02430 0.37682 26 A11 -0.00098 0.00310 0.00164 0.01177 0.12363 27 A12 0.00184 0.00584 0.00089 0.00604 0.02031 28 A13 0.12753 -0.27652 -0.00236 0.17653 -0.09792 29 A14 -0.11230 -0.07199 0.33672 0.00278 0.00790 30 A15 -0.01857 0.03530 0.11360 0.14940 -0.05916 31 A16 0.11903 -0.11265 0.05961 -0.05740 -0.00458 32 A17 0.11253 -0.05603 -0.27176 -0.06634 -0.04397 33 A18 -0.22836 -0.16241 0.08183 0.02830 -0.04947 34 A19 0.10925 0.18486 0.20707 -0.01865 -0.03376 35 T4 -0.01251 0.01131 -0.00280 0.00465 0.00970 36 T5 0.01530 -0.01462 -0.00072 -0.00895 -0.00664 37 T6 -0.03558 -0.00385 0.02529 -0.01574 0.02158 38 T7 0.00441 -0.01508 0.00103 0.00278 -0.01601 39 T8 0.00619 -0.00411 -0.00217 -0.00139 -0.03325 40 T9 0.00470 -0.00584 -0.00054 -0.00182 -0.01094 41 T10 0.00449 -0.00330 -0.00317 -0.00079 -0.01014 42 T11 -0.00472 0.00549 0.00465 0.00413 0.05320 43 T12 -0.00092 0.00100 -0.00003 0.00008 0.00035 44 T13 -0.11010 -0.14186 0.11894 -0.18568 0.08572 45 T14 0.06191 -0.01885 0.27567 0.09661 -0.00924 46 T15 0.03752 0.14070 -0.37298 0.07468 -0.07484 47 T16 -0.00423 -0.00305 0.00981 -0.00387 0.00601 48 T17 -0.08309 -0.06827 -0.02048 -0.00010 0.00493 49 T18 0.01848 0.06488 0.06006 0.01799 -0.00686 50 T19 0.06284 -0.00679 -0.01428 -0.00336 -0.00403 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64200 0.70477 0.73325 0.78603 1 R2 0.00405 0.00356 -0.01708 -0.05371 0.00165 2 R3 0.10498 0.06994 -0.51160 -0.70240 -0.09170 3 R4 0.00048 -0.00215 -0.00128 -0.00486 -0.00161 4 R5 0.03042 0.00311 -0.00196 -0.00306 0.00739 5 R6 -0.17102 -0.01121 -0.03511 -0.05544 -0.14072 6 R7 -0.00163 0.00078 0.00400 0.00136 -0.00229 7 R8 0.00217 0.02812 -0.22010 0.12988 -0.01470 8 R9 0.10865 0.21625 0.18811 -0.10996 0.00824 9 R10 -0.03251 -0.13508 -0.20512 0.21904 0.01429 10 R11 0.00634 0.05721 -0.09556 0.00078 -0.00043 11 R13 0.06348 0.05658 0.00345 0.00981 0.24242 12 R14 -0.02224 -0.16743 0.00024 -0.01381 0.06003 13 R15 0.02617 -0.00384 0.00695 0.01018 -0.00396 14 R16 -0.35654 0.04068 -0.00351 -0.01975 0.03728 15 R17 0.15653 -0.53057 -0.00004 -0.03260 -0.04435 16 R18 -0.04103 -0.45859 -0.01658 -0.04743 0.22234 17 R19 0.03398 -0.55790 -0.01846 -0.03494 -0.08088 18 A3 -0.00248 -0.03196 -0.09057 -0.21417 -0.03298 19 A4 0.01273 -0.00328 -0.02567 -0.04504 -0.00943 20 A5 -0.01999 0.00055 -0.02605 -0.05742 0.00342 21 A6 -0.07494 -0.00128 -0.16099 -0.22827 -0.04134 22 A7 0.03886 0.01767 -0.11170 -0.15289 0.02181 23 A8 0.01116 0.00240 -0.07579 0.03049 -0.00877 24 A9 -0.00930 -0.00992 -0.44785 0.23226 -0.00800 25 A10 -0.05314 -0.08983 0.32313 -0.28906 -0.00284 26 A11 -0.01338 -0.02556 0.38573 -0.26555 -0.00214 27 A12 -0.00645 0.02028 0.20152 -0.17385 -0.00426 28 A13 -0.52274 -0.02068 0.02587 0.03257 -0.49597 29 A14 0.01302 -0.01958 0.00689 0.01702 -0.43057 30 A15 -0.34723 -0.00151 -0.03456 -0.03512 -0.02484 31 A16 -0.04466 0.02613 -0.00121 -0.00532 0.10995 32 A17 0.04842 -0.15995 0.02869 0.01274 -0.07972 33 A18 -0.01753 -0.14354 0.01003 -0.00334 0.01077 34 A19 0.04182 -0.14713 0.00878 -0.01124 -0.07961 35 T4 -0.01740 -0.00912 0.04963 0.06693 -0.00428 36 T5 0.01605 0.01081 -0.05491 -0.06549 -0.00320 37 T6 0.04190 -0.01182 -0.03444 -0.07271 -0.07232 38 T7 -0.00595 -0.00442 0.01950 0.03417 0.00760 39 T8 0.00363 0.01673 -0.12499 0.09173 -0.00268 40 T9 0.00300 -0.00436 -0.01872 0.01995 0.00217 41 T10 0.00139 0.00079 -0.01908 0.01865 0.00131 42 T11 -0.00470 -0.01113 0.14413 -0.11588 -0.00327 43 T12 -0.00056 -0.00101 0.00256 -0.00057 0.00062 44 T13 0.49669 0.05297 0.05908 0.08893 -0.41547 45 T14 -0.11871 0.02310 -0.04747 -0.05511 0.41504 46 T15 -0.33007 -0.07482 -0.00442 -0.01888 -0.02641 47 T16 0.03969 -0.00218 0.00471 0.01443 0.00900 48 T17 0.00472 0.01332 0.00451 0.01316 -0.14800 49 T18 -0.03374 -0.00458 0.00141 -0.00158 0.01498 50 T19 -0.00109 -0.00889 -0.00730 -0.01143 0.12630 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98317 1.14360 1 R2 0.04148 0.00275 0.00197 0.00129 0.01850 2 R3 0.07613 -0.00494 0.00417 0.01885 0.02692 3 R4 0.00133 -0.00006 0.00045 0.00051 0.00026 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01122 -0.02054 0.00250 -0.00109 0.00385 6 R7 0.00098 -0.00078 0.00321 -0.00356 0.00057 7 R8 -0.14993 -0.00654 -0.00234 0.00800 -0.09572 8 R9 0.22222 0.00590 0.00449 -0.02424 -0.43142 9 R10 0.75546 0.00119 0.00709 -0.00418 -0.43413 10 R11 -0.20516 0.00184 -0.00108 -0.01094 -0.17093 11 R13 -0.01474 0.02889 -0.00244 0.02445 0.00554 12 R14 -0.00633 0.00822 0.00020 0.11117 -0.00306 13 R15 -0.00169 0.00029 -0.00389 -0.00219 -0.00023 14 R16 0.00481 0.00554 -0.00039 -0.00049 0.00210 15 R17 -0.02306 0.03583 -0.23554 -0.16380 0.01348 16 R18 -0.02765 -0.16127 0.03614 -0.14849 0.01226 17 R19 -0.03112 0.15883 0.14747 -0.19133 0.01281 18 A3 0.10727 0.00157 0.00467 0.01044 0.04015 19 A4 0.01386 -0.00164 -0.00004 0.00338 0.00383 20 A5 0.01617 0.00077 -0.00025 0.00131 0.00416 21 A6 0.03113 -0.00903 0.00671 0.00514 0.00787 22 A7 0.01932 0.00377 0.00221 0.00310 0.00445 23 A8 -0.02155 -0.00173 -0.00117 0.00199 -0.00123 24 A9 -0.37087 -0.00076 -0.00438 -0.01588 -0.42595 25 A10 -0.28022 0.00584 -0.00279 -0.03636 -0.61199 26 A11 0.17128 0.00161 0.00282 -0.00101 0.03257 27 A12 -0.19342 0.00117 -0.00146 -0.00950 -0.15662 28 A13 0.00719 -0.09650 0.01617 -0.06350 0.00361 29 A14 0.00116 -0.09874 0.00199 -0.01172 -0.00317 30 A15 0.00367 0.00073 0.00120 -0.00224 0.00017 31 A16 -0.00391 0.01645 -0.00272 0.01557 0.00824 32 A17 -0.01924 -0.11366 0.32389 0.51032 -0.02282 33 A18 -0.01755 0.27065 -0.04459 0.57407 -0.02337 34 A19 -0.01275 -0.25426 -0.12847 0.53733 -0.02433 35 T4 -0.00576 -0.00061 -0.00047 -0.00250 -0.00172 36 T5 0.00420 -0.00020 -0.00062 -0.00004 0.00057 37 T6 0.01992 -0.00961 0.00210 0.00084 0.00728 38 T7 -0.00976 0.00217 0.00002 0.00022 -0.00361 39 T8 -0.04871 -0.00171 0.00022 0.00244 -0.00704 40 T9 -0.00586 0.00044 0.00006 -0.00222 -0.00304 41 T10 -0.00541 0.00002 0.00053 -0.00047 -0.00091 42 T11 0.06621 0.00070 0.00013 0.00050 0.01172 43 T12 0.00056 0.00016 -0.00003 -0.00049 -0.00037 44 T13 -0.01071 -0.09822 0.01279 -0.06730 -0.00418 45 T14 -0.00015 0.09408 -0.01544 0.05153 0.00022 46 T15 0.00597 -0.00176 0.00281 0.01107 0.00131 47 T16 -0.00654 0.00109 -0.00081 -0.00075 -0.00646 48 T17 -0.00202 0.69510 0.16381 0.01608 0.00328 49 T18 0.00589 -0.21514 -0.69988 0.05664 -0.00456 50 T19 -0.00563 -0.47715 0.52959 -0.06815 0.00123 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000017 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00002659 STEP TAKEN. STEPSIZE IS 0.036531 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.966362 -0.000251 -0.002563 3.963799 2 2.559252 -0.000123 0.000346 2.559597 3 2.025685 0.000040 -0.000127 2.025558 4 2.020985 -0.000016 -0.000012 2.020973 5 2.849414 -0.000058 0.000034 2.849448 6 2.027925 0.000008 -0.000004 2.027922 7 3.596088 -0.000147 0.000582 3.596670 8 2.413989 0.000263 -0.000444 2.413545 9 2.373945 0.000223 0.000073 2.374018 10 1.950884 -0.000264 0.001709 1.952593 11 2.659544 0.000090 -0.000023 2.659521 12 2.856628 0.000068 -0.000083 2.856545 13 2.044057 0.000014 0.000008 2.044065 14 1.802983 0.000037 -0.000051 1.802932 15 2.564887 0.000393 -0.000361 2.564527 16 2.589189 0.000400 -0.000399 2.588789 17 2.559109 0.000419 -0.000389 2.558720 18 1.170696 -0.000697 0.002621 1.173317 19 1.879314 0.000009 -0.001827 1.877487 20 1.715613 -0.000040 -0.001169 1.714444 21 2.144101 -0.000057 -0.000486 2.143615 22 2.103356 -0.000013 0.000125 2.103481 23 2.834152 0.000982 -0.015006 2.819147 24 1.777108 0.000102 -0.000745 1.776363 25 2.118707 0.000134 -0.000187 2.118521 26 1.674743 -0.000034 0.006078 1.680820 27 2.062301 -0.000053 0.000463 2.062764 28 1.960042 -0.000090 -0.000064 1.959978 29 1.940265 -0.000046 0.000089 1.940354 30 1.899081 -0.000006 0.000370 1.899451 31 1.975334 0.000003 0.000200 1.975534 32 1.965872 -0.000087 -0.000006 1.965867 33 1.906754 -0.000076 0.000079 1.906833 34 1.955721 -0.000094 0.000070 1.955791 35 -2.039776 -0.000051 -0.000666 -2.040443 36 2.096167 0.000013 0.000423 2.096591 37 1.498122 -0.000314 0.001278 1.499400 38 -1.743099 0.000007 -0.000400 -1.743499 39 3.152711 -0.000441 0.020331 3.173043 40 -1.388818 -0.000226 -0.019516 -1.408333 41 -0.001283 -0.000010 -0.008985 -0.010268 42 1.807613 0.000423 -0.009756 1.797857 43 3.141297 0.000012 -0.008695 3.132602 44 -0.307856 -0.000067 0.000048 -0.307808 45 1.760851 0.000018 -0.000214 1.760638 46 -2.473917 -0.000014 -0.000159 -2.474076 47 -1.318333 0.000029 0.000566 -1.317768 48 -1.086989 0.000026 0.000348 -1.086641 49 0.988860 0.000006 0.000377 0.989236 50 3.061618 -0.000033 0.000424 3.062043 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000982 0.000450 NO RMS FORCE 0.000239 0.000300 YES MAXIMUM DISPLACEMENT 0.020331 0.001800 NO RMS DISPLACEMENT 0.005166 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000013 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097552( 1) 3 3 C 1 1.354481( 2) 2 67.226( 19) 4 4 H 1 1.071879( 3) 2 107.572( 20) 3 -116.909( 36) 0 5 5 H 1 1.069453( 4) 2 98.230( 21) 3 120.126( 37) 0 6 6 C 3 1.507863( 5) 1 122.820( 22) 2 85.909( 38) 0 7 7 H 3 1.073130( 6) 1 120.521( 23) 2 -99.895( 39) 0 8 8 O 2 1.903276( 7) 1 161.525( 24) 3 181.802( 40) 0 9 9 C 8 1.277193( 8) 2 101.778( 25) 1 -80.692( 41) 0 10 10 O 9 1.256276( 9) 8 121.382( 26) 2 -0.588( 42) 0 11 11 H 2 1.033268( 10) 1 96.304( 27) 3 103.010( 43) 0 12 12 H 9 1.089950( 11) 8 118.188( 28) 2 179.485( 44) 0 13 13 O 6 1.407358( 12) 3 112.298( 29) 1 -17.636( 45) 0 14 14 C 6 1.511619( 13) 3 111.174( 30) 1 100.877( 46) 0 15 15 H 6 1.081673( 14) 3 108.831( 31) 1 -141.754( 47) 0 16 16 H 13 0.954071( 15) 6 113.190( 32) 3 -75.503( 48) 0 17 17 F 14 1.357089( 16) 6 112.636( 33) 3 -62.260( 49) 0 18 18 F 14 1.369928( 17) 6 109.253( 34) 3 56.679( 50) 0 19 19 F 14 1.354017( 18) 6 112.059( 35) 3 175.442( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097552 3 6 1.248885 0.000000 0.524313 4 1 -0.462465 0.911224 -0.323606 5 1 -0.531230 -0.915470 -0.153096 6 6 1.967446 -1.263944 0.924020 7 1 1.812879 0.910692 0.588797 8 8 -0.602826 -0.018965 3.902739 9 6 -0.915914 1.205634 4.085920 10 8 -0.773874 2.060324 3.176218 11 1 -0.231198 1.000659 2.211007 12 1 -1.311868 1.495796 5.059069 13 8 1.089488 -2.354283 1.068955 14 6 2.972192 -1.676568 -0.127274 15 1 2.524173 -1.076709 1.832323 16 1 0.576628 -2.319406 1.872702 17 9 2.392426 -1.960187 -1.321059 18 9 3.851784 -0.648055 -0.339837 19 9 3.697478 -2.753316 0.257349 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097552 0.000000 3 C 1.354481 2.008680 0.000000 4 H 1.071879 2.627967 2.116132 0.000000 5 H 1.069453 2.487109 2.113239 1.835923 0.000000 6 C 2.514401 2.616405 1.507863 3.491761 2.743173 7 H 2.112480 2.528286 1.073130 2.451463 3.062699 8 O 3.949067 1.903276 3.852656 4.329774 4.154353 9 C 4.357430 2.499212 4.338774 4.442546 4.755663 10 O 3.864217 2.450986 3.920343 3.696778 4.471975 11 H 2.437893 1.033268 2.457010 2.546713 3.057868 12 H 5.436228 3.567770 5.418383 5.480547 5.795711 13 O 2.805762 2.790635 2.421713 3.874445 2.488036 14 C 3.414821 4.073654 2.491030 4.304891 3.585234 15 H 3.299721 2.757008 2.120507 4.185680 3.647379 16 H 3.036307 2.400563 2.765814 4.042334 2.702267 17 F 3.363217 4.610090 2.924964 4.170170 3.317128 18 F 3.920677 4.604029 2.818123 4.587414 4.395134 19 F 4.617177 4.963712 3.694269 5.574181 4.629052 6 7 8 9 10 6 C 0.000000 7 H 2.205744 0.000000 8 O 4.126625 4.205009 0.000000 9 C 4.940668 4.445579 1.277193 0.000000 10 O 4.861891 3.835060 2.209193 1.256276 0.000000 11 H 3.408635 2.611112 2.009900 2.006527 1.532651 12 H 5.955560 5.485409 2.033308 1.089950 2.037954 13 O 1.407358 3.378448 4.043262 5.079048 5.234637 14 C 1.511619 2.924154 5.636435 6.416811 6.237822 15 H 1.081673 2.449910 3.896609 4.703402 4.745960 16 H 1.987051 3.689209 3.286973 4.421756 4.764981 17 F 2.388669 3.496480 6.326764 7.085405 6.812889 18 F 2.351039 2.729321 6.183750 6.764203 6.410512 19 F 2.378169 4.133585 6.265633 7.184332 7.189152 11 12 13 14 15 11 H 0.000000 12 H 3.086173 0.000000 13 O 3.782080 6.042402 0.000000 14 C 4.785060 7.437419 2.331274 0.000000 15 H 3.471444 5.634259 2.067183 2.097754 0.000000 16 H 3.433637 5.317435 0.954071 3.186200 2.310596 17 F 5.303348 8.146879 2.750477 1.357089 3.277454 18 F 5.088792 7.772232 3.539236 1.369928 2.581584 19 F 5.774392 8.136646 2.760352 1.354017 2.582286 16 17 18 19 16 H 0.000000 17 F 3.691378 0.000000 18 F 4.291316 2.194132 0.000000 19 F 3.540812 2.196266 2.193755 0.000000 Interatomic angles: O2-C1-C3= 67.2261 O2-C1-H4=107.5721 C3-C1-H4=120.9763 O2-C1-H5= 98.2304 C3-C1-H5=120.8919 H4-C1-H5=118.0461 C1-C3-C6=122.8201 C1-C3-H7=120.5206 C6-C3-H7=116.4216 C1-O2-O8=161.5252 O2-O8-C9=101.7781 O8-C9-O10=121.3823 C1-O2-H11= 96.3039 O8-O2-H11= 80.4817 O8-C9-H12=118.1877 O10-C9-H12=120.43 C3-C6-O13=112.2985 C3-C6-C14=111.1741 O13-C6-C14=105.9498 C3-C6-H15=108.8305 O13-C6-H15=111.6361 C14-C6-H15=106.8071 C6-O13-H16=113.1898 C6-C14-F17=112.6359 C6-C14-F18=109.2535 F17-C14-F18=107.1404 C6-C14-F19=112.0586 F17-C14-F19=108.2113 F18-C14-F19=107.2886 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0077188 0.3842686 0.3712033 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 775.9308880011 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.402D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 7.99D-15 for orbital 119. Alpha deviation from orthogonality is 1.22D-14 for orbitals 122 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678303490 A.U. AFTER 15 CYCLES CONVG = 0.7187D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906260530585D+02 PE=-3.424774398554D+03 EE= 1.067539154004D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18296 KCalc= 0 KAssym= 195701 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000070331 -0.000001343 0.000027139 2 8 0.000086903 -0.000170683 -0.000085495 3 6 -0.000000163 0.000032845 -0.000055148 4 1 -0.000008159 -0.000003340 -0.000010339 5 1 -0.000000928 0.000005001 0.000008314 6 6 -0.000033933 -0.000012479 0.000021019 7 1 0.000002706 0.000003143 -0.000000592 8 8 -0.000080040 0.000084029 0.000051629 9 6 -0.003093111 0.002307187 0.007854311 10 8 0.000033220 -0.000026430 0.000033914 11 1 -0.000162523 0.000080393 0.000007459 12 1 0.003189195 -0.002340792 -0.007871397 13 8 0.000019903 0.000031553 0.000007192 14 6 0.000125304 -0.000010594 -0.000108590 15 1 -0.000001041 -0.000003759 0.000000064 16 1 -0.000014976 0.000000856 0.000005219 17 9 0.000087137 0.000029825 0.000156151 18 9 -0.000118369 -0.000152643 0.000023589 19 9 -0.000101457 0.000147231 -0.000064440 ------------------------------------------------------------------- MAX 0.007871397 RMS 0.001646015 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000010( 1) 3 C 1 -0.000038( 2) 2 -0.000078( 19) 4 H 1 0.000004( 3) 2 0.000020( 20) 3 -0.000017( 36) 0 5 H 1 -0.000005( 4) 2 -0.000016( 21) 3 0.000007( 37) 0 6 C 3 -0.000032( 5) 1 -0.000037( 22) 2 -0.000157( 38) 0 7 H 3 0.000004( 6) 1 0.000000( 23) 2 -0.000002( 39) 0 8 O 2 0.000049( 7) 1 0.000210( 24) 3 -0.000347( 40) 0 9 C 8 -0.000087( 8) 2 -0.000054( 25) 1 -0.000323( 41) 0 10 O 9 -0.000039( 9) 8 -0.000023( 26) 2 -0.000074( 42) 0 11 H 2 0.000115( 10) 1 -0.000010( 27) 3 0.000272( 43) 0 12 H 9 -0.008810( 11) 8 0.000014( 28) 2 -0.000021( 44) 0 13 O 6 -0.000027( 12) 3 -0.000036( 29) 1 -0.000032( 45) 0 14 C 6 -0.000013( 13) 3 -0.000013( 30) 1 0.000009( 46) 0 15 H 6 -0.000001( 14) 3 0.000007( 31) 1 0.000004( 47) 0 16 H 13 0.000012( 15) 6 0.000008( 32) 3 0.000014( 48) 0 17 F 14 -0.000181( 16) 6 0.000030( 33) 3 -0.000014( 49) 0 18 F 14 -0.000194( 17) 6 0.000029( 34) 3 0.000004( 50) 0 19 F 14 -0.000190( 18) 6 0.000023( 35) 3 0.000015( 51) 0 ------------------------------------------------------------------------ MAX 0.008809596 RMS 0.001237769 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 5 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14929 -0.00120 0.00662 0.00898 0.01513 1 R2 0.51692 0.06948 0.09295 0.09497 0.01502 2 R3 -0.10189 0.00174 0.00138 0.00252 -0.00214 3 R4 0.00421 0.00079 -0.00004 0.00140 -0.00003 4 R5 0.00094 0.00086 0.00297 -0.00012 -0.00100 5 R6 -0.00696 -0.00056 0.01076 0.00111 0.00149 6 R7 0.00335 -0.00177 -0.00119 -0.00220 0.00331 7 R8 -0.63691 0.02340 -0.01034 -0.00286 0.00027 8 R9 0.11660 -0.00314 0.00060 -0.00275 -0.00059 9 R10 -0.10668 0.00247 0.00009 0.00458 0.00165 10 R11 -0.15524 0.00009 0.00790 0.04810 0.00595 11 R13 0.01305 0.00090 -0.00101 -0.00048 0.00780 12 R14 0.00199 -0.00030 0.00166 -0.00179 0.00072 13 R15 0.00503 -0.00067 0.00029 -0.00063 -0.00388 14 R16 -0.00686 -0.00170 0.00433 0.00097 -0.00015 15 R17 -0.00649 0.00121 0.00196 0.00381 0.01115 16 R18 -0.00204 0.00177 0.00031 0.00661 0.00283 17 R19 0.00632 0.00125 -0.00125 0.00354 -0.01033 18 A3 0.32316 -0.05163 -0.06064 -0.06813 -0.00398 19 A4 -0.05659 -0.00637 -0.01015 0.07353 0.00029 20 A5 -0.10236 0.05038 0.02373 -0.01451 0.00400 21 A6 0.00907 0.00598 -0.00353 0.00140 0.00372 22 A7 0.01174 -0.00213 -0.00414 0.00005 -0.00409 23 A8 0.04744 -0.02237 -0.02033 -0.06059 -0.00835 24 A9 0.18584 -0.00591 -0.00294 -0.01921 -0.00242 25 A10 0.04742 -0.00129 -0.00255 -0.00126 -0.00034 26 A11 -0.26584 -0.19236 -0.01270 -0.01958 -0.00201 27 A12 -0.10682 0.00271 0.00068 0.00664 0.00091 28 A13 0.02153 -0.00039 0.00871 0.00053 -0.03424 29 A14 0.00321 -0.00032 -0.00884 0.00232 -0.02321 30 A15 0.02764 -0.00404 0.01297 -0.00880 0.03718 31 A16 0.00716 -0.00118 -0.00736 -0.00471 0.00097 32 A17 0.01175 0.00022 -0.00209 0.00190 -0.00512 33 A18 0.00598 0.00034 -0.00130 0.00067 -0.02126 34 A19 -0.00230 -0.00109 0.00456 0.00100 0.02464 35 T4 -0.04264 0.00936 -0.00025 0.03376 0.00548 36 T5 0.04360 -0.01707 -0.00519 0.00911 0.00212 37 T6 -0.08300 0.05453 0.11215 -0.03799 0.01191 38 T7 0.04701 0.02552 -0.00721 -0.06094 0.00133 39 T8 0.05387 -0.18953 0.02408 0.74675 0.02736 40 T9 0.00913 0.83816 0.01868 -0.16652 -0.00157 41 T10 -0.00544 -0.06782 -0.00353 0.03686 0.00104 42 T11 -0.08765 0.44241 0.03426 0.61293 0.02510 43 T12 0.00051 -0.04687 -0.00322 0.03385 0.00110 44 T13 0.03718 0.00236 -0.47407 0.01495 0.02049 45 T14 0.02384 0.00298 -0.49513 0.02105 -0.02793 46 T15 0.01106 0.00441 -0.49547 0.02182 0.00768 47 T16 0.02490 -0.08165 0.50541 -0.03342 -0.02598 48 T17 -0.00817 -0.00551 0.00569 -0.02158 0.58663 49 T18 0.00793 -0.00525 0.00247 -0.02240 0.56205 50 T19 -0.00312 -0.00526 0.00479 -0.02343 0.57581 6 7 8 9 10 EIGENVALUES -- 0.02121 0.02341 0.05481 0.05854 0.08969 1 R2 -0.21191 -0.10692 -0.47790 0.56822 0.05117 2 R3 0.00032 0.00081 -0.01526 0.01355 0.02118 3 R4 0.00001 0.00042 -0.00087 -0.00203 0.00062 4 R5 -0.00058 0.00017 -0.00151 0.00425 -0.00212 5 R6 0.00384 0.00220 -0.01361 -0.01424 -0.00191 6 R7 0.00062 -0.00080 -0.00274 -0.00068 -0.00110 7 R8 -0.02790 -0.00084 -0.18976 0.18845 0.00523 8 R9 0.00209 -0.00020 0.01533 -0.02366 -0.00796 9 R10 -0.00315 -0.00028 -0.01756 0.02609 0.00689 10 R11 0.00684 0.00054 -0.05921 0.08305 -0.00249 11 R13 -0.00629 -0.00361 0.00543 0.01491 0.00993 12 R14 -0.00614 -0.00715 0.00345 -0.02051 -0.00490 13 R15 0.00345 0.00261 0.00098 -0.00076 0.00069 14 R16 0.00755 0.00579 -0.00239 0.00356 -0.00198 15 R17 -0.00214 0.00110 -0.00955 0.00819 -0.00141 16 R18 -0.00310 0.00077 -0.01158 0.00155 -0.00402 17 R19 -0.00755 -0.00373 -0.00485 0.00224 -0.00003 18 A3 0.13288 0.06756 0.23509 -0.28338 -0.04072 19 A4 0.02011 -0.00171 -0.38567 -0.22268 -0.07453 20 A5 -0.06273 0.00893 0.24908 0.39002 -0.06601 21 A6 0.02352 0.02385 -0.04221 0.00669 -0.02112 22 A7 -0.00612 -0.00554 0.04537 0.00571 -0.00396 23 A8 -0.05548 0.07290 -0.13968 0.00530 -0.94142 24 A9 0.00014 -0.00230 0.05922 -0.07037 -0.01225 25 A10 -0.00472 -0.00414 0.00622 -0.01086 0.00115 26 A11 0.05646 -0.09457 -0.08439 0.06226 -0.15146 27 A12 0.00024 0.00192 -0.01848 0.03296 0.00347 28 A13 0.02918 0.02635 -0.01700 -0.00978 -0.00624 29 A14 0.00831 0.00937 0.00228 0.04497 0.01837 30 A15 -0.02755 -0.02816 0.02647 -0.04017 0.00626 31 A16 -0.01971 -0.01580 0.02656 -0.02971 0.00543 32 A17 -0.00096 -0.00058 -0.00208 -0.00178 0.00083 33 A18 -0.00675 -0.00675 0.00036 -0.00215 0.00344 34 A19 0.00731 0.00614 -0.00525 0.00443 -0.00048 35 T4 -0.00872 -0.00335 -0.17954 -0.02187 -0.01050 36 T5 0.03302 0.00994 -0.12252 -0.12501 0.03893 37 T6 -0.17925 -0.09313 0.17909 0.32094 0.09792 38 T7 -0.01791 0.03727 0.56293 0.30394 -0.21337 39 T8 0.16294 -0.17495 0.12112 -0.01122 -0.05428 40 T9 0.13085 -0.02246 -0.02402 -0.08635 -0.02973 41 T10 -0.40090 0.48012 0.00397 -0.05278 0.04183 42 T11 -0.07134 0.18907 0.06637 -0.04275 -0.06830 43 T12 -0.43609 0.53269 0.00869 -0.09330 0.06081 44 T13 0.16044 0.14266 -0.03152 0.08927 0.02446 45 T14 0.20046 0.18148 -0.05249 0.15301 0.03169 46 T15 0.19482 0.17853 -0.04673 0.18326 0.04217 47 T16 0.62070 0.53866 -0.08218 0.19529 0.02600 48 T17 0.01733 0.01481 -0.00631 -0.00225 -0.00496 49 T18 0.01017 0.00812 0.00039 -0.00647 -0.00223 50 T19 0.01219 0.00957 -0.00054 -0.00212 -0.00292 11 12 13 14 15 EIGENVALUES -- 0.13431 0.14384 0.15700 0.17583 0.18315 1 R2 -0.19765 -0.16584 0.00920 -0.01139 -0.03767 2 R3 0.02907 0.01512 0.03495 -0.00940 -0.00311 3 R4 0.02824 -0.02398 -0.00789 0.00858 -0.03353 4 R5 -0.02947 0.02126 0.00595 -0.00287 0.03090 5 R6 -0.08487 0.04301 0.03587 0.03841 -0.30533 6 R7 0.00201 -0.00438 -0.00106 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-0.09241 0.92141 0.01457 15 R17 -0.25023 -0.21156 0.45173 0.15271 -0.14219 16 R18 0.65085 -0.33803 -0.12274 -0.06439 -0.13872 17 R19 -0.30955 0.40901 -0.43218 0.02358 -0.14798 18 A3 0.02299 0.02068 0.03537 0.00417 0.13536 19 A4 0.00290 0.00297 -0.00526 0.00557 0.02083 20 A5 -0.00830 0.00465 0.01248 -0.00603 0.01734 21 A6 0.09313 0.22529 -0.01067 -0.01611 -0.00001 22 A7 0.08051 0.20338 0.02597 0.02302 0.01773 23 A8 -0.00577 -0.01138 -0.00851 0.00198 -0.01366 24 A9 0.00854 0.00425 0.01561 0.00680 0.03749 25 A10 -0.01341 -0.01708 0.00152 -0.02457 0.37661 26 A11 0.00116 0.00253 -0.00187 -0.01178 0.12257 27 A12 -0.00178 0.00579 -0.00088 -0.00608 0.02034 28 A13 -0.12766 -0.27641 0.00252 -0.17655 -0.09701 29 A14 0.11225 -0.07209 -0.33672 -0.00297 0.00813 30 A15 0.01857 0.03532 -0.11352 -0.14946 -0.05857 31 A16 -0.11907 -0.11262 -0.05961 0.05733 -0.00429 32 A17 -0.11256 -0.05598 0.27161 0.06659 -0.04474 33 A18 0.22829 -0.16258 -0.08192 -0.02827 -0.04987 34 A19 -0.10918 0.18482 -0.20722 0.01864 -0.03420 35 T4 0.01254 0.01127 0.00281 -0.00467 0.00970 36 T5 -0.01532 -0.01458 0.00072 0.00896 -0.00661 37 T6 0.03567 -0.00411 -0.02539 0.01573 0.02123 38 T7 -0.00443 -0.01502 -0.00101 -0.00278 -0.01594 39 T8 -0.00564 -0.00594 0.00113 0.00165 -0.03625 40 T9 -0.00498 -0.00423 0.00157 0.00145 -0.00786 41 T10 -0.00458 -0.00257 0.00365 0.00061 -0.00869 42 T11 0.00440 0.00642 -0.00413 -0.00425 0.05462 43 T12 0.00074 0.00176 0.00048 -0.00021 0.00168 44 T13 0.11003 -0.14189 -0.11897 0.18556 0.08537 45 T14 -0.06191 -0.01887 -0.27560 -0.09679 -0.00881 46 T15 -0.03747 0.14077 0.37295 -0.07440 -0.07493 47 T16 0.00424 -0.00310 -0.00984 0.00387 0.00586 48 T17 0.08307 -0.06832 0.02049 0.00010 0.00493 49 T18 -0.01845 0.06484 -0.06008 -0.01801 -0.00686 50 T19 -0.06284 -0.00681 0.01425 0.00338 -0.00414 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64172 0.70483 0.73325 0.78604 1 R2 -0.00405 -0.00401 -0.01680 -0.05367 0.00171 2 R3 -0.10471 -0.07098 -0.51089 -0.70277 -0.09201 3 R4 -0.00047 0.00204 -0.00124 -0.00485 -0.00160 4 R5 -0.03042 -0.00313 -0.00197 -0.00307 0.00739 5 R6 0.17108 0.01115 -0.03505 -0.05547 -0.14077 6 R7 0.00164 -0.00079 0.00401 0.00137 -0.00228 7 R8 -0.00203 -0.02809 -0.22030 0.12969 -0.01479 8 R9 -0.10689 -0.21959 0.18822 -0.10982 0.00829 9 R10 0.03175 0.13661 -0.20537 0.21888 0.01429 10 R11 -0.00621 -0.05677 -0.09568 0.00072 -0.00048 11 R13 -0.06335 -0.05699 0.00331 0.00974 0.24240 12 R14 0.02207 0.16727 0.00016 -0.01391 0.05996 13 R15 -0.02617 0.00379 0.00695 0.01018 -0.00395 14 R16 0.35672 -0.04064 -0.00343 -0.01973 0.03730 15 R17 -0.15716 0.52997 -0.00019 -0.03283 -0.04452 16 R18 0.04058 0.45797 -0.01686 -0.04774 0.22213 17 R19 -0.03455 0.55712 -0.01858 -0.03520 -0.08107 18 A3 0.00195 0.03389 -0.09089 -0.21433 -0.03321 19 A4 -0.01269 0.00280 -0.02546 -0.04503 -0.00939 20 A5 0.02000 -0.00077 -0.02591 -0.05743 0.00343 21 A6 0.07500 0.00098 -0.16074 -0.22839 -0.04144 22 A7 -0.03885 -0.01778 -0.11156 -0.15298 0.02175 23 A8 -0.01029 -0.00779 -0.07392 0.03077 -0.00820 24 A9 0.00928 0.00976 -0.44789 0.23192 -0.00810 25 A10 0.05233 0.09138 0.32335 -0.28879 -0.00277 26 A11 0.01278 0.02818 0.38521 -0.26535 -0.00225 27 A12 0.00641 -0.02002 0.20157 -0.17371 -0.00425 28 A13 0.52291 0.02086 0.02606 0.03269 -0.49595 29 A14 -0.01299 0.01921 0.00706 0.01709 -0.43057 30 A15 0.34733 0.00184 -0.03451 -0.03513 -0.02485 31 A16 0.04472 -0.02611 -0.00126 -0.00534 0.10995 32 A17 -0.04859 0.15953 0.02863 0.01266 -0.07983 33 A18 0.01742 0.14312 0.00990 -0.00347 0.01063 34 A19 -0.04194 0.14658 0.00874 -0.01134 -0.07974 35 T4 0.01737 0.00916 0.04958 0.06696 -0.00425 36 T5 -0.01601 -0.01089 -0.05485 -0.06553 -0.00323 37 T6 -0.04204 0.01233 -0.03468 -0.07282 -0.07248 38 T7 0.00600 0.00422 0.01951 0.03418 0.00763 39 T8 -0.00457 -0.01039 -0.12760 0.09113 -0.00354 40 T9 -0.00201 -0.00204 -0.01697 0.02011 0.00260 41 T10 -0.00093 -0.00377 -0.01832 0.01870 0.00149 42 T11 0.00509 0.00823 0.14559 -0.11545 -0.00275 43 T12 0.00100 -0.00179 0.00350 -0.00042 0.00089 44 T13 -0.49669 -0.05374 0.05917 0.08906 -0.41543 45 T14 0.11878 -0.02301 -0.04760 -0.05523 0.41501 46 T15 0.33002 0.07532 -0.00437 -0.01888 -0.02641 47 T16 -0.03973 0.00232 0.00464 0.01443 0.00899 48 T17 -0.00472 -0.01321 0.00451 0.01320 -0.14801 49 T18 0.03372 0.00472 0.00137 -0.00159 0.01497 50 T19 0.00106 0.00901 -0.00737 -0.01147 0.12628 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98312 1.14358 1 R2 0.04144 0.00272 0.00199 0.00155 0.01859 2 R3 0.07614 -0.00495 0.00417 0.01877 0.02690 3 R4 0.00132 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01122 -0.02055 0.00250 -0.00111 0.00385 6 R7 0.00098 -0.00078 0.00321 -0.00356 0.00057 7 R8 -0.14991 -0.00652 -0.00236 0.00785 -0.09575 8 R9 0.22222 0.00589 0.00450 -0.02423 -0.43138 9 R10 0.75547 0.00115 0.00710 -0.00418 -0.43411 10 R11 -0.20508 0.00190 -0.00112 -0.01127 -0.17103 11 R13 -0.01476 0.02888 -0.00243 0.02450 0.00555 12 R14 -0.00638 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00029 -0.00389 -0.00219 -0.00023 14 R16 0.00481 0.00554 -0.00039 -0.00048 0.00210 15 R17 -0.02315 0.03583 -0.23552 -0.16356 0.01360 16 R18 -0.02777 -0.16131 0.03614 -0.14829 0.01238 17 R19 -0.03122 0.15878 0.14750 -0.19110 0.01293 18 A3 0.10736 0.00161 0.00464 0.01005 0.04003 19 A4 0.01382 -0.00166 -0.00002 0.00357 0.00390 20 A5 0.01614 0.00076 -0.00024 0.00142 0.00421 21 A6 0.03112 -0.00905 0.00672 0.00518 0.00790 22 A7 0.01933 0.00377 0.00221 0.00308 0.00445 23 A8 -0.02192 -0.00191 -0.00100 0.00373 -0.00066 24 A9 -0.37088 -0.00075 -0.00439 -0.01594 -0.42593 25 A10 -0.28018 0.00588 -0.00282 -0.03654 -0.61200 26 A11 0.17145 0.00168 0.00275 -0.00167 0.03234 27 A12 -0.19339 0.00120 -0.00148 -0.00964 -0.15665 28 A13 0.00721 -0.09650 0.01615 -0.06356 0.00362 29 A14 0.00117 -0.09873 0.00198 -0.01177 -0.00317 30 A15 0.00368 0.00074 0.00119 -0.00228 0.00015 31 A16 -0.00391 0.01645 -0.00272 0.01556 0.00823 32 A17 -0.01936 -0.11380 0.32395 0.51032 -0.02291 33 A18 -0.01765 0.27054 -0.04448 0.57417 -0.02347 34 A19 -0.01287 -0.25435 -0.12843 0.53735 -0.02443 35 T4 -0.00578 -0.00061 -0.00046 -0.00244 -0.00170 36 T5 0.00421 -0.00019 -0.00062 -0.00008 0.00055 37 T6 0.01995 -0.00960 0.00209 0.00067 0.00725 38 T7 -0.00977 0.00217 0.00002 0.00027 -0.00359 39 T8 -0.04826 -0.00149 0.00001 0.00020 -0.00776 40 T9 -0.00637 0.00018 0.00028 -0.00005 -0.00226 41 T10 -0.00565 -0.00010 0.00063 0.00053 -0.00055 42 T11 0.06602 0.00061 0.00022 0.00158 0.01205 43 T12 0.00035 0.00006 0.00006 0.00047 -0.00004 44 T13 -0.01069 -0.09821 0.01277 -0.06736 -0.00417 45 T14 -0.00017 0.09406 -0.01542 0.05160 0.00022 46 T15 0.00597 -0.00176 0.00281 0.01109 0.00132 47 T16 -0.00652 0.00110 -0.00081 -0.00081 -0.00648 48 T17 -0.00197 0.69508 0.16389 0.01611 0.00328 49 T18 0.00590 -0.21507 -0.69990 0.05666 -0.00458 50 T19 -0.00566 -0.47719 0.52953 -0.06832 0.00121 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000009 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00120787 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.021986 STEP TAKEN. STEPSIZE IS 0.300000 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.963799 0.000010 -0.020822 3.942976 2 2.559597 0.000038 -0.000525 2.559072 3 2.025558 -0.000004 -0.000238 2.025320 4 2.020973 0.000005 -0.000257 2.020716 5 2.849448 0.000032 0.000167 2.849614 6 2.027922 -0.000004 0.000532 2.028453 7 3.596670 -0.000049 -0.007020 3.589650 8 2.413545 0.000087 0.000939 2.414484 9 2.374018 0.000039 -0.000742 2.373276 10 1.952593 -0.000115 -0.000022 1.952571 11 2.659521 0.000027 -0.000272 2.659248 12 2.856545 0.000013 0.000089 2.856635 13 2.044065 0.000001 0.000202 2.044267 14 1.802932 -0.000012 0.000510 1.803442 15 2.564527 0.000181 -0.000368 2.564159 16 2.588789 0.000194 -0.000538 2.588251 17 2.558720 0.000190 -0.000379 2.558341 18 1.173317 0.000078 0.015492 1.188809 19 1.877487 -0.000020 0.001922 1.879408 20 1.714444 0.000016 -0.015120 1.699324 21 2.143615 0.000037 -0.001794 2.141821 22 2.103481 0.000000 0.000641 2.104121 23 2.819147 -0.000210 0.006778 2.825925 24 1.776363 0.000054 0.001774 1.778137 25 2.118521 0.000023 0.000385 2.118905 26 1.680820 0.000010 0.057692 1.738513 27 2.062764 -0.000014 -0.000813 2.061951 28 1.959978 0.000036 0.000119 1.960097 29 1.940354 0.000013 0.000096 1.940449 30 1.899451 -0.000007 0.001212 1.900663 31 1.975534 -0.000008 0.000355 1.975889 32 1.965867 -0.000030 -0.000067 1.965800 33 1.906833 -0.000029 -0.000100 1.906733 34 1.955791 -0.000023 0.000328 1.956119 35 -2.040443 0.000017 -0.002807 -2.043250 36 2.096591 -0.000007 0.005123 2.101713 37 1.499400 0.000157 -0.016380 1.483020 38 -1.743499 0.000002 -0.007656 -1.751155 39 3.173043 0.000347 0.056743 3.229786 40 -1.408333 0.000323 -0.251461 -1.659795 41 -0.010268 0.000074 0.020409 0.010141 42 1.797857 -0.000272 -0.132733 1.665124 43 3.132602 0.000021 0.014113 3.146715 44 -0.307808 0.000032 -0.000698 -0.308506 45 1.760638 -0.000009 -0.000881 1.759756 46 -2.474076 -0.000004 -0.001312 -2.475388 47 -1.317768 -0.000014 0.024499 -1.293269 48 -1.086641 0.000014 0.001654 -1.084987 49 0.989236 -0.000004 0.001577 0.990813 50 3.062043 -0.000015 0.001579 3.063622 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000347 0.000450 YES RMS FORCE 0.000103 0.000300 YES MAXIMUM DISPLACEMENT 0.251461 0.001800 NO RMS DISPLACEMENT 0.042426 0.001200 NO PREDICTED CHANGE IN ENERGY -0.002280 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.086533( 1) 3 3 C 1 1.354203( 2) 2 68.114( 19) 4 4 H 1 1.071753( 3) 2 107.682( 20) 3 -117.070( 36) 0 5 5 H 1 1.069317( 4) 2 97.364( 21) 3 120.419( 37) 0 6 6 C 3 1.507951( 5) 1 122.717( 22) 2 84.971( 38) 0 7 7 H 3 1.073411( 6) 1 120.557( 23) 2 -100.334( 39) 0 8 8 O 2 1.899561( 7) 1 161.914( 24) 3 185.053( 40) 0 9 9 C 8 1.277690( 8) 2 101.880( 25) 1 -95.099( 41) 0 10 10 O 9 1.255884( 9) 8 121.404( 26) 2 0.581( 42) 0 11 11 H 2 1.033256( 10) 1 99.609( 27) 3 95.405( 43) 0 12 12 H 9 1.089950( 11) 8 118.141( 28) 2 180.294( 44) 0 13 13 O 6 1.407214( 12) 3 112.305( 29) 1 -17.676( 45) 0 14 14 C 6 1.511666( 13) 3 111.180( 30) 1 100.827( 46) 0 15 15 H 6 1.081780( 14) 3 108.900( 31) 1 -141.829( 47) 0 16 16 H 13 0.954341( 15) 6 113.210( 32) 3 -74.099( 48) 0 17 17 F 14 1.356894( 16) 6 112.632( 33) 3 -62.165( 49) 0 18 18 F 14 1.369644( 17) 6 109.248( 34) 3 56.769( 50) 0 19 19 F 14 1.353816( 18) 6 112.077( 35) 3 175.533( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.086533 3 6 1.256599 0.000000 0.504800 4 1 -0.464683 0.909260 -0.325531 5 1 -0.536956 -0.914512 -0.137058 6 6 1.971437 -1.263826 0.911822 7 1 1.824797 0.909344 0.554366 8 8 -0.587430 -0.051942 3.892235 9 6 -0.673231 1.190706 4.176762 10 8 -0.403935 2.076469 3.328147 11 1 -0.095955 1.014229 2.259016 12 1 -0.993211 1.467162 5.181340 13 8 1.087492 -2.344680 1.086890 14 6 2.955815 -1.700374 -0.149102 15 1 2.545058 -1.068842 1.808029 16 1 0.572225 -2.283229 1.887821 17 9 2.354876 -1.994902 -1.329479 18 9 3.841097 -0.683321 -0.389524 19 9 3.677260 -2.778275 0.238796 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.086533 0.000000 3 C 1.354203 2.020130 0.000000 4 H 1.071753 2.619301 2.116369 0.000000 5 H 1.069317 2.463537 2.113091 1.834909 0.000000 6 C 2.513014 2.619879 1.507951 3.491135 2.741204 7 H 2.112845 2.550358 1.073411 2.452741 3.063069 8 O 3.936657 1.899561 3.857183 4.327647 4.120896 9 C 4.395039 2.498015 4.315708 4.515899 4.802038 10 O 3.943533 2.452854 3.878194 3.836069 4.579445 11 H 2.478108 1.033256 2.436255 2.612826 3.107362 12 H 5.475885 3.566071 5.392981 5.560236 5.845160 13 O 2.803835 2.771182 2.421766 3.871990 2.486415 14 C 3.413260 4.077521 2.491223 4.305941 3.580107 15 H 3.299805 2.774402 2.121545 4.186109 3.647737 16 H 3.017357 2.362216 2.755767 4.020708 2.683990 17 F 3.360445 4.603717 2.924111 4.170370 3.309350 18 F 3.920801 4.620802 2.818931 4.591313 4.391416 19 F 4.614984 4.965399 3.694478 5.574233 4.623255 6 7 8 9 10 6 C 0.000000 7 H 2.207249 0.000000 8 O 4.110879 4.228981 0.000000 9 C 4.866090 4.409202 1.277690 0.000000 10 O 4.758003 3.744768 2.209525 1.255884 0.000000 11 H 3.358359 2.570237 2.011386 2.010508 1.538261 12 H 5.871645 5.446211 2.033255 1.089950 2.037848 13 O 1.407214 3.378738 3.991487 5.014620 5.176306 14 C 1.511666 2.929966 5.621772 6.343613 6.135448 15 H 1.081780 2.450238 3.897496 4.590625 4.571684 16 H 1.987348 3.679615 3.215761 4.342654 4.694081 17 F 2.388499 3.502071 6.300679 7.045298 6.773520 18 F 2.350769 2.737330 6.192249 6.688954 6.281545 19 F 2.378309 4.138809 6.242443 7.084290 7.054699 11 12 13 14 15 11 H 0.000000 12 H 3.090339 0.000000 13 O 3.749225 5.968583 0.000000 14 C 4.741456 7.351306 2.330973 0.000000 15 H 3.393747 5.507258 2.066954 2.097121 0.000000 16 H 3.384890 5.230993 0.954341 3.189087 2.318010 17 F 5.285710 8.098539 2.750899 1.356894 3.276845 18 F 5.039525 7.683075 3.538679 1.369644 2.580229 19 F 5.718525 8.016594 2.759378 1.353816 2.581964 16 17 18 19 16 H 0.000000 17 F 3.689444 0.000000 18 F 4.293196 2.193766 0.000000 19 F 3.550436 2.195873 2.193276 0.000000 Interatomic angles: O2-C1-C3= 68.1137 O2-C1-H4=107.6822 C3-C1-H4=121.0339 O2-C1-H5= 97.3641 C3-C1-H5=120.9129 H4-C1-H5=117.964 C1-C3-C6=122.7173 C1-C3-H7=120.5573 C6-C3-H7=116.5265 C1-O2-O8=161.9136 O2-O8-C9=101.8797 O8-C9-O10=121.4043 C1-O2-H11= 99.6094 O8-O2-H11= 80.7606 O8-C9-H12=118.1411 O10-C9-H12=120.4539 C3-C6-O13=112.3053 C3-C6-C14=111.1796 O13-C6-C14=105.935 C3-C6-H15=108.8999 O13-C6-H15=111.6205 C14-C6-H15=106.7494 C6-O13-H16=113.2101 C6-C14-F17=112.632 C6-C14-F18=109.2477 F17-C14-F18=107.1419 C6-C14-F19=112.0774 F17-C14-F19=108.206 F18-C14-F19=107.2823 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9523077 0.3892418 0.3783904 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 777.1194139347 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.419D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 4.22D-15 for orbital 106. Alpha deviation from orthogonality is 9.08D-15 for orbitals 115 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678153624 A.U. AFTER 19 CYCLES CONVG = 0.3890D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906277315437D+02 PE=-3.427153601045D+03 EE= 1.068728301943D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18312 KCalc= 0 KAssym= 195685 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000052423 0.000509887 -0.000293798 2 8 -0.001444822 0.000309171 0.000682337 3 6 -0.000053637 -0.000205356 0.000235231 4 1 0.000095260 0.000006622 -0.000008084 5 1 0.000004704 -0.000033458 -0.000111817 6 6 0.000110285 -0.000180713 -0.000102328 7 1 -0.000023907 -0.000027273 0.000018216 8 8 0.000831583 0.000141005 -0.000095198 9 6 -0.003262058 0.002746116 0.007758974 10 8 -0.000683567 -0.000232908 0.000083098 11 1 0.001345625 -0.000570810 0.000069542 12 1 0.002876593 -0.002276454 -0.008029329 13 8 0.000080775 -0.000173642 -0.000152512 14 6 -0.000047722 -0.000063988 0.000053864 15 1 -0.000004983 0.000012169 -0.000019842 16 1 0.000178546 0.000025131 -0.000033157 17 9 -0.000025329 -0.000009651 -0.000052024 18 9 0.000038844 0.000060159 -0.000013658 19 9 0.000036234 -0.000036007 0.000010485 ------------------------------------------------------------------- MAX 0.008029329 RMS 0.001691019 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000469( 1) 3 C 1 0.000247( 2) 2 0.001126( 19) 4 H 1 -0.000033( 3) 2 0.000039( 20) 3 0.000169( 36) 0 5 H 1 0.000041( 4) 2 0.000217( 21) 3 -0.000042( 37) 0 6 C 3 0.000398( 5) 1 0.000587( 22) 2 0.001606( 38) 0 7 H 3 -0.000035( 6) 1 0.000006( 23) 2 0.000036( 39) 0 8 O 2 -0.000205( 7) 1 0.000101( 24) 3 0.002929( 40) 0 9 C 8 0.000260( 8) 2 0.000396( 25) 1 0.003385( 41) 0 10 O 9 -0.000367( 9) 8 0.000081( 26) 2 0.001269( 42) 0 11 H 2 -0.000674( 10) 1 0.000360( 27) 3 -0.002476( 43) 0 12 H 9 -0.008822( 11) 8 -0.000080( 28) 2 0.000552( 44) 0 13 O 6 -0.000072( 12) 3 0.000665( 29) 1 0.000370( 45) 0 14 C 6 0.000017( 13) 3 0.000072( 30) 1 -0.000063( 46) 0 15 H 6 -0.000017( 14) 3 -0.000027( 31) 1 -0.000020( 47) 0 16 H 13 -0.000123( 15) 6 -0.000171( 32) 3 -0.000162( 48) 0 17 F 14 0.000059( 16) 6 0.000001( 33) 3 0.000008( 49) 0 18 F 14 0.000072( 17) 6 -0.000017( 34) 3 -0.000019( 50) 0 19 F 14 0.000051( 18) 6 0.000021( 35) 3 -0.000018( 51) 0 ------------------------------------------------------------------------ MAX 0.008822308 RMS 0.001483976 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 6 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14940 0.00237 0.00662 0.00899 0.01513 1 R2 -0.51472 -0.09555 0.09234 0.09882 0.01523 2 R3 0.10187 0.00146 0.00139 0.00247 -0.00214 3 R4 -0.00418 -0.00135 -0.00005 0.00146 -0.00003 4 R5 -0.00092 -0.00069 0.00296 -0.00009 -0.00100 5 R6 0.00691 0.00087 0.01077 0.00107 0.00149 6 R7 -0.00340 0.00155 -0.00119 -0.00226 0.00331 7 R8 0.63729 -0.01019 -0.01042 -0.00237 0.00029 8 R9 -0.11669 0.00282 0.00062 -0.00287 -0.00060 9 R10 0.10676 -0.00249 0.00007 0.00469 0.00166 10 R11 0.15534 -0.00471 0.00789 0.04834 0.00597 11 R13 -0.01302 -0.00083 -0.00101 -0.00045 0.00780 12 R14 -0.00201 0.00105 0.00166 -0.00184 0.00072 13 R15 -0.00505 0.00064 0.00029 -0.00065 -0.00389 14 R16 0.00682 0.00114 0.00434 0.00093 -0.00015 15 R17 0.00649 -0.00037 0.00196 0.00383 0.01115 16 R18 0.00206 -0.00053 0.00031 0.00664 0.00284 17 R19 -0.00630 -0.00063 -0.00125 0.00357 -0.01033 18 A3 -0.32461 0.05190 -0.06031 -0.07024 -0.00410 19 A4 0.05647 -0.00450 -0.01016 0.07387 0.00031 20 A5 0.10360 -0.03745 0.02347 -0.01308 0.00407 21 A6 -0.00898 -0.00386 -0.00355 0.00158 0.00374 22 A7 -0.01177 0.00052 -0.00413 0.00002 -0.00409 23 A8 -0.04795 0.00443 -0.02034 -0.06063 -0.00834 24 A9 -0.18596 0.00382 -0.00292 -0.01940 -0.00244 25 A10 -0.04748 0.00243 -0.00253 -0.00136 -0.00034 26 A11 0.26021 0.22010 -0.01118 -0.02841 -0.00246 27 A12 0.10688 -0.00255 0.00067 0.00676 0.00092 28 A13 -0.02160 0.00199 0.00872 0.00046 -0.03424 29 A14 -0.00319 -0.00170 -0.00886 0.00240 -0.02320 30 A15 -0.02774 0.00500 0.01301 -0.00904 0.03716 31 A16 -0.00717 0.00029 -0.00736 -0.00474 0.00097 32 A17 -0.01174 -0.00052 -0.00209 0.00192 -0.00511 33 A18 -0.00596 -0.00035 -0.00130 0.00068 -0.02126 34 A19 0.00227 0.00086 0.00456 0.00096 0.02464 35 T4 0.04286 -0.01011 -0.00030 0.03422 0.00551 36 T5 -0.04403 0.01285 -0.00509 0.00864 0.00209 37 T6 0.08402 -0.02106 0.11199 -0.03737 0.01194 38 T7 -0.04633 -0.01767 -0.00736 -0.06035 0.00135 39 T8 -0.05978 0.27419 0.02637 0.73610 0.02689 40 T9 0.01318 -0.80254 0.01307 -0.13515 -0.00007 41 T10 0.00354 0.03011 -0.00338 0.03654 0.00113 42 T11 0.10033 -0.46129 0.03135 0.63188 0.02613 43 T12 -0.00200 0.02816 -0.00308 0.03361 0.00120 44 T13 -0.03714 -0.00244 -0.47410 0.01550 0.02052 45 T14 -0.02376 -0.00459 -0.49517 0.02173 -0.02789 46 T15 -0.01092 -0.00698 -0.49552 0.02260 0.00772 47 T16 -0.02705 0.05616 0.50577 -0.03574 -0.02607 48 T17 0.00802 0.00531 0.00571 -0.02185 0.58662 49 T18 -0.00807 0.00480 0.00249 -0.02265 0.56203 50 T19 0.00298 0.00480 0.00481 -0.02369 0.57580 6 7 8 9 10 EIGENVALUES -- 0.02122 0.02350 0.05489 0.05854 0.08969 1 R2 0.21072 -0.11090 -0.47595 0.56732 -0.05147 2 R3 -0.00032 0.00084 -0.01533 0.01350 -0.02118 3 R4 -0.00005 0.00032 -0.00081 -0.00203 -0.00063 4 R5 0.00056 0.00013 -0.00149 0.00425 0.00211 5 R6 -0.00387 0.00215 -0.01357 -0.01428 0.00190 6 R7 -0.00056 -0.00071 -0.00281 -0.00070 0.00111 7 R8 0.02751 -0.00149 -0.18986 0.18797 -0.00524 8 R9 -0.00199 0.00003 0.01524 -0.02363 0.00798 9 R10 0.00306 -0.00048 -0.01748 0.02606 -0.00691 10 R11 -0.00712 -0.00025 -0.05904 0.08294 0.00244 11 R13 0.00633 -0.00355 0.00542 0.01493 -0.00993 12 R14 0.00628 -0.00698 0.00348 -0.02051 0.00490 13 R15 -0.00347 0.00261 0.00095 -0.00076 -0.00069 14 R16 -0.00761 0.00574 -0.00245 0.00355 0.00198 15 R17 0.00210 0.00108 -0.00957 0.00817 0.00141 16 R18 0.00305 0.00074 -0.01157 0.00152 0.00403 17 R19 0.00758 -0.00368 -0.00483 0.00223 0.00003 18 A3 -0.13233 0.06959 0.23377 -0.28299 0.04091 19 A4 -0.02058 -0.00341 -0.38487 -0.22376 0.07465 20 A5 0.06183 0.00808 0.24947 0.39092 0.06572 21 A6 -0.02400 0.02319 -0.04221 0.00657 0.02114 22 A7 0.00623 -0.00537 0.04546 0.00585 0.00391 23 A8 0.05451 0.07418 -0.14026 0.00484 0.94159 24 A9 0.00007 -0.00183 0.05919 -0.07023 0.01227 25 A10 0.00486 -0.00387 0.00612 -0.01086 -0.00113 26 A11 -0.04935 -0.08112 -0.09290 0.06094 0.15262 27 A12 -0.00037 0.00164 -0.01839 0.03293 -0.00350 28 A13 -0.02953 0.02605 -0.01715 -0.00985 0.00626 29 A14 -0.00850 0.00913 0.00222 0.04499 -0.01839 30 A15 0.02814 -0.02734 0.02643 -0.04011 -0.00624 31 A16 0.01997 -0.01545 0.02670 -0.02962 -0.00545 32 A17 0.00095 -0.00060 -0.00206 -0.00179 -0.00083 33 A18 0.00685 -0.00667 0.00040 -0.00215 -0.00344 34 A19 -0.00739 0.00607 -0.00531 0.00441 0.00048 35 T4 0.00835 -0.00432 -0.17919 -0.02234 0.01055 36 T5 -0.03292 0.01003 -0.12282 -0.12544 -0.03877 37 T6 0.18040 -0.09099 0.17885 0.32153 -0.09804 38 T7 0.01730 0.03764 0.56315 0.30569 0.21295 39 T8 -0.15429 -0.16225 0.11245 -0.01201 0.05545 40 T9 -0.15104 -0.07698 0.00715 -0.08244 0.02588 41 T10 0.39455 0.48948 0.00051 -0.05322 -0.04149 42 T11 0.05554 0.15761 0.08515 -0.04015 0.06582 43 T12 0.42907 0.54304 0.00433 -0.09386 -0.06019 44 T13 -0.16279 0.13979 -0.03192 0.08917 -0.02444 45 T14 -0.20347 0.17784 -0.05310 0.15284 -0.03166 46 T15 -0.19786 0.17481 -0.04730 0.18312 -0.04216 47 T16 -0.62723 0.53353 -0.08651 0.19458 -0.02553 48 T17 -0.01747 0.01479 -0.00652 -0.00230 0.00499 49 T18 -0.01022 0.00819 0.00021 -0.00650 0.00225 50 T19 -0.01227 0.00960 -0.00072 -0.00215 0.00295 11 12 13 14 15 EIGENVALUES -- 0.13432 0.14385 0.15708 0.17622 0.18315 1 R2 -0.19716 0.16564 0.00804 -0.01430 0.03797 2 R3 0.02908 -0.01515 0.03503 -0.00889 0.00310 3 R4 0.02826 0.02397 -0.00800 0.00849 0.03352 4 R5 -0.02948 -0.02126 0.00598 -0.00284 -0.03091 5 R6 -0.08483 -0.04304 0.03562 0.03933 0.30528 6 R7 0.00200 0.00439 -0.00096 -0.00669 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0.92141 0.01462 15 R17 -0.25024 0.21154 -0.45174 0.15273 -0.14214 16 R18 0.65082 0.33808 0.12274 -0.06439 -0.13871 17 R19 -0.30953 -0.40906 0.43216 0.02359 -0.14794 18 A3 0.02297 -0.02074 -0.03539 0.00419 0.13547 19 A4 0.00290 -0.00297 0.00526 0.00558 0.02084 20 A5 -0.00826 -0.00456 -0.01245 -0.00607 0.01723 21 A6 0.09318 -0.22523 0.01068 -0.01612 -0.00003 22 A7 0.08054 -0.20335 -0.02598 0.02302 0.01775 23 A8 -0.00579 0.01134 0.00849 0.00200 -0.01360 24 A9 0.00852 -0.00429 -0.01563 0.00682 0.03756 25 A10 -0.01340 0.01710 -0.00151 -0.02459 0.37659 26 A11 0.00104 -0.00280 0.00178 -0.01167 0.12294 27 A12 -0.00177 -0.00576 0.00089 -0.00609 0.02030 28 A13 -0.12769 0.27639 -0.00253 -0.17654 -0.09700 29 A14 0.11224 0.07209 0.33671 -0.00297 0.00814 30 A15 0.01857 -0.03533 0.11350 -0.14945 -0.05856 31 A16 -0.11908 0.11261 0.05962 0.05733 -0.00429 32 A17 -0.11256 0.05598 -0.27161 0.06660 -0.04472 33 A18 0.22827 0.16260 0.08192 -0.02827 -0.04988 34 A19 -0.10917 -0.18484 0.20722 0.01864 -0.03419 35 T4 0.01255 -0.01124 -0.00280 -0.00468 0.00967 36 T5 -0.01534 0.01454 -0.00073 0.00898 -0.00656 37 T6 0.03572 0.00423 0.02543 0.01568 0.02108 38 T7 -0.00441 0.01506 0.00102 -0.00280 -0.01599 39 T8 -0.00574 0.00572 -0.00121 0.00176 -0.03591 40 T9 -0.00437 0.00563 -0.00108 0.00084 -0.00978 41 T10 -0.00460 0.00253 -0.00367 0.00063 -0.00860 42 T11 0.00467 -0.00579 0.00435 -0.00454 0.05371 43 T12 0.00070 -0.00184 -0.00050 -0.00018 0.00179 44 T13 0.11002 0.14191 0.11898 0.18555 0.08536 45 T14 -0.06190 0.01888 0.27560 -0.09680 -0.00884 46 T15 -0.03746 -0.14077 -0.37295 -0.07439 -0.07492 47 T16 0.00418 0.00297 0.00979 0.00393 0.00604 48 T17 0.08306 0.06832 -0.02049 0.00010 0.00494 49 T18 -0.01845 -0.06486 0.06008 -0.01801 -0.00685 50 T19 -0.06284 0.00680 -0.01425 0.00338 -0.00413 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64172 0.70485 0.73326 0.78605 1 R2 -0.00404 0.00390 0.01715 0.05373 0.00144 2 R3 -0.10471 0.07104 0.51078 0.70281 -0.09212 3 R4 -0.00047 -0.00204 0.00124 0.00485 -0.00160 4 R5 -0.03042 0.00312 0.00198 0.00307 0.00738 5 R6 0.17109 -0.01115 0.03504 0.05547 -0.14079 6 R7 0.00164 0.00080 -0.00402 -0.00137 -0.00227 7 R8 -0.00202 0.02807 0.22042 -0.12965 -0.01490 8 R9 -0.10688 0.21952 -0.18819 0.10981 0.00829 9 R10 0.03175 -0.13659 0.20542 -0.21885 0.01422 10 R11 -0.00621 0.05679 0.09564 -0.00072 -0.00046 11 R13 -0.06334 0.05697 -0.00325 -0.00973 0.24239 12 R14 0.02207 -0.16728 -0.00013 0.01392 0.05995 13 R15 -0.02617 -0.00378 -0.00695 -0.01018 -0.00395 14 R16 0.35672 0.04065 0.00341 0.01973 0.03731 15 R17 -0.15716 -0.52997 0.00023 0.03284 -0.04454 16 R18 0.04058 -0.45800 0.01696 0.04776 0.22210 17 R19 -0.03455 -0.55712 0.01861 0.03520 -0.08109 18 A3 0.00194 -0.03380 0.09064 0.21430 -0.03307 19 A4 -0.01269 -0.00278 0.02543 0.04503 -0.00938 20 A5 0.02001 0.00069 0.02617 0.05747 0.00323 21 A6 0.07500 -0.00098 0.16076 0.22842 -0.04151 22 A7 -0.03885 0.01780 0.11153 0.15299 0.02173 23 A8 -0.01029 0.00783 0.07380 -0.03078 -0.00812 24 A9 0.00927 -0.00969 0.44784 -0.23189 -0.00811 25 A10 0.05232 -0.09139 -0.32340 0.28875 -0.00271 26 A11 0.01276 -0.02791 -0.38617 0.26516 -0.00152 27 A12 0.00641 0.01999 -0.20156 0.17369 -0.00423 28 A13 0.52291 -0.02087 -0.02613 -0.03271 -0.49595 29 A14 -0.01299 -0.01919 -0.00715 -0.01712 -0.43055 30 A15 0.34733 -0.00183 0.03448 0.03513 -0.02484 31 A16 0.04472 0.02611 0.00127 0.00534 0.10995 32 A17 -0.04859 -0.15953 -0.02863 -0.01266 -0.07983 33 A18 0.01743 -0.14314 -0.00986 0.00348 0.01061 34 A19 -0.04194 -0.14658 -0.00874 0.01134 -0.07974 35 T4 0.01737 -0.00919 -0.04951 -0.06696 -0.00428 36 T5 -0.01601 0.01092 0.05474 0.06552 -0.00317 37 T6 -0.04204 -0.01244 0.03500 0.07287 -0.07273 38 T7 0.00600 -0.00426 -0.01938 -0.03417 0.00754 39 T8 -0.00458 0.01065 0.12678 -0.09125 -0.00295 40 T9 -0.00193 0.00062 0.02136 -0.01941 -0.00056 41 T10 -0.00093 0.00384 0.01807 -0.01874 0.00168 42 T11 0.00513 -0.00891 -0.14348 0.11577 -0.00428 43 T12 0.00099 0.00186 -0.00373 0.00038 0.00106 44 T13 -0.49669 0.05374 -0.05923 -0.08908 -0.41542 45 T14 0.11878 0.02299 0.04770 0.05525 0.41498 46 T15 0.33002 -0.07532 0.00439 0.01888 -0.02643 47 T16 -0.03973 -0.00219 -0.00505 -0.01449 0.00929 48 T17 -0.00472 0.01322 -0.00456 -0.01321 -0.14800 49 T18 0.03372 -0.00472 -0.00140 0.00159 0.01499 50 T19 0.00106 -0.00900 0.00736 0.01147 0.12631 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98312 1.14358 1 R2 0.04137 0.00269 0.00200 0.00149 0.01858 2 R3 0.07612 -0.00495 0.00417 0.01876 0.02690 3 R4 0.00132 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01120 -0.02055 0.00250 -0.00111 0.00385 6 R7 0.00098 -0.00078 0.00321 -0.00355 0.00057 7 R8 -0.14994 -0.00653 -0.00236 0.00783 -0.09576 8 R9 0.22222 0.00589 0.00450 -0.02423 -0.43138 9 R10 0.75546 0.00116 0.00710 -0.00418 -0.43411 10 R11 -0.20508 0.00190 -0.00112 -0.01126 -0.17103 11 R13 -0.01475 0.02888 -0.00243 0.02450 0.00555 12 R14 -0.00638 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00029 -0.00389 -0.00219 -0.00023 14 R16 0.00481 0.00554 -0.00039 -0.00048 0.00210 15 R17 -0.02315 0.03583 -0.23552 -0.16357 0.01360 16 R18 -0.02776 -0.16131 0.03614 -0.14829 0.01238 17 R19 -0.03123 0.15878 0.14750 -0.19110 0.01293 18 A3 0.10740 0.00163 0.00463 0.01009 0.04004 19 A4 0.01383 -0.00166 -0.00002 0.00357 0.00390 20 A5 0.01609 0.00073 -0.00023 0.00138 0.00420 21 A6 0.03110 -0.00905 0.00672 0.00517 0.00789 22 A7 0.01933 0.00377 0.00221 0.00308 0.00445 23 A8 -0.02190 -0.00190 -0.00100 0.00375 -0.00066 24 A9 -0.37089 -0.00075 -0.00439 -0.01594 -0.42593 25 A10 -0.28017 0.00588 -0.00282 -0.03654 -0.61200 26 A11 0.17163 0.00178 0.00274 -0.00151 0.03237 27 A12 -0.19339 0.00120 -0.00148 -0.00964 -0.15665 28 A13 0.00719 -0.09650 0.01615 -0.06356 0.00362 29 A14 0.00115 -0.09874 0.00198 -0.01178 -0.00317 30 A15 0.00369 0.00074 0.00119 -0.00228 0.00015 31 A16 -0.00390 0.01645 -0.00272 0.01556 0.00823 32 A17 -0.01936 -0.11380 0.32395 0.51032 -0.02291 33 A18 -0.01766 0.27054 -0.04448 0.57417 -0.02347 34 A19 -0.01287 -0.25435 -0.12843 0.53735 -0.02443 35 T4 -0.00579 -0.00062 -0.00046 -0.00245 -0.00170 36 T5 0.00423 -0.00018 -0.00062 -0.00007 0.00056 37 T6 0.01988 -0.00963 0.00209 0.00062 0.00724 38 T7 -0.00980 0.00215 0.00003 0.00025 -0.00360 39 T8 -0.04811 -0.00141 0.00000 0.00034 -0.00773 40 T9 -0.00719 -0.00023 0.00034 -0.00072 -0.00238 41 T10 -0.00559 -0.00007 0.00063 0.00058 -0.00055 42 T11 0.06562 0.00041 0.00025 0.00124 0.01199 43 T12 0.00039 0.00008 0.00006 0.00051 -0.00003 44 T13 -0.01071 -0.09821 0.01277 -0.06737 -0.00417 45 T14 -0.00016 0.09407 -0.01542 0.05160 0.00022 46 T15 0.00596 -0.00176 0.00281 0.01109 0.00131 47 T16 -0.00645 0.00114 -0.00082 -0.00074 -0.00647 48 T17 -0.00198 0.69508 0.16389 0.01612 0.00328 49 T18 0.00590 -0.21507 -0.69990 0.05666 -0.00458 50 T19 -0.00564 -0.47719 0.52953 -0.06832 0.00121 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000831 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00029068 STEP TAKEN. STEPSIZE IS 0.253855 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.942976 -0.000469 0.017370 3.960346 2 2.559072 -0.000247 0.000428 2.559500 3 2.025320 0.000033 0.000188 2.025508 4 2.020716 -0.000041 0.000226 2.020942 5 2.849614 -0.000398 -0.000137 2.849477 6 2.028453 0.000035 -0.000441 2.028013 7 3.589650 0.000205 0.006538 3.596188 8 2.414484 -0.000260 -0.000881 2.413604 9 2.373276 0.000367 0.000560 2.373836 10 1.952571 0.000674 -0.000025 1.952545 11 2.659248 0.000072 0.000146 2.659394 12 2.856635 -0.000017 -0.000040 2.856595 13 2.044267 0.000017 -0.000172 2.044095 14 1.803442 0.000123 -0.000447 1.802995 15 2.564159 -0.000059 0.000098 2.564257 16 2.588251 -0.000072 0.000201 2.588452 17 2.558341 -0.000051 0.000092 2.558433 18 1.188809 -0.001126 -0.012980 1.175829 19 1.879408 -0.000039 -0.001735 1.877673 20 1.699324 -0.000217 0.013131 1.712455 21 2.141821 -0.000587 0.001682 2.143504 22 2.104121 -0.000006 -0.000607 2.103514 23 2.825925 -0.000101 -0.003330 2.822595 24 1.778137 -0.000396 -0.001559 1.776578 25 2.118905 -0.000081 -0.000319 2.118586 26 1.738513 -0.000360 -0.048158 1.690355 27 2.061951 0.000080 0.000716 2.062667 28 1.960097 -0.000665 0.000016 1.960113 29 1.940449 -0.000072 -0.000177 1.940272 30 1.900663 0.000027 -0.001047 1.899616 31 1.975889 0.000171 -0.000343 1.975546 32 1.965800 -0.000001 0.000036 1.965835 33 1.906733 0.000017 0.000115 1.906847 34 1.956119 -0.000021 -0.000315 1.955804 35 -2.043250 -0.000169 0.002360 -2.040889 36 2.101713 0.000042 -0.004441 2.097273 37 1.483020 -0.001606 0.014407 1.497427 38 -1.751155 -0.000036 0.006877 -1.744279 39 3.229786 -0.002929 -0.050134 3.179652 40 -1.659795 -0.003385 0.213582 -1.446212 41 0.010141 -0.001269 -0.015823 -0.005683 42 1.665124 0.002476 0.110359 1.775483 43 3.146715 -0.000552 -0.010056 3.136660 44 -0.308506 -0.000370 0.001095 -0.307411 45 1.759756 0.000063 0.001266 1.761022 46 -2.475388 0.000020 0.001549 -2.473839 47 -1.293269 0.000162 -0.021501 -1.314770 48 -1.084987 -0.000008 -0.001423 -1.086410 49 0.990813 0.000019 -0.001326 0.989487 50 3.063622 0.000018 -0.001298 3.062324 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.003385 0.000450 NO RMS FORCE 0.000830 0.000300 NO MAXIMUM DISPLACEMENT 0.213582 0.001800 NO RMS DISPLACEMENT 0.035901 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000141 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.095725( 1) 3 3 C 1 1.354429( 2) 2 67.370( 19) 4 4 H 1 1.071853( 3) 2 107.583( 20) 3 -116.934( 36) 0 5 5 H 1 1.069436( 4) 2 98.116( 21) 3 120.165( 37) 0 6 6 C 3 1.507879( 5) 1 122.814( 22) 2 85.796( 38) 0 7 7 H 3 1.073178( 6) 1 120.522( 23) 2 -99.940( 39) 0 8 8 O 2 1.903021( 7) 1 161.723( 24) 3 182.181( 40) 0 9 9 C 8 1.277224( 8) 2 101.790( 25) 1 -82.862( 41) 0 10 10 O 9 1.256180( 9) 8 121.386( 26) 2 -0.326( 42) 0 11 11 H 2 1.033243( 10) 1 96.850( 27) 3 101.728( 43) 0 12 12 H 9 1.089950( 11) 8 118.182( 28) 2 179.717( 44) 0 13 13 O 6 1.407291( 12) 3 112.306( 29) 1 -17.613( 45) 0 14 14 C 6 1.511645( 13) 3 111.169( 30) 1 100.899( 46) 0 15 15 H 6 1.081689( 14) 3 108.840( 31) 1 -141.741( 47) 0 16 16 H 13 0.954104( 15) 6 113.190( 32) 3 -75.331( 48) 0 17 17 F 14 1.356946( 16) 6 112.634( 33) 3 -62.247( 49) 0 18 18 F 14 1.369750( 17) 6 109.254( 34) 3 56.693( 50) 0 19 19 F 14 1.353865( 18) 6 112.059( 35) 3 175.458( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.095725 3 6 1.250151 0.000000 0.521154 4 1 -0.462834 0.910942 -0.323788 5 1 -0.531998 -0.915355 -0.150988 6 6 1.968629 -1.263867 0.921312 7 1 1.814630 0.910591 0.583585 8 8 -0.596384 -0.022709 3.902739 9 6 -0.872793 1.208252 4.101827 10 8 -0.713802 2.068554 3.200390 11 1 -0.208518 1.004451 2.218964 12 1 -1.252802 1.498618 5.081251 13 8 1.090351 -2.353367 1.069924 14 6 2.970750 -1.678842 -0.131598 15 1 2.527664 -1.075735 1.828029 16 1 0.577383 -2.315544 1.873509 17 9 2.388176 -1.963557 -1.323591 18 9 3.850700 -0.651558 -0.347452 19 9 3.695800 -2.755616 0.252862 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.095725 0.000000 3 C 1.354429 2.010510 0.000000 4 H 1.071853 2.626419 2.116142 0.000000 5 H 1.069436 2.483670 2.113222 1.835757 0.000000 6 C 2.514294 2.617652 1.507879 3.491716 2.743069 7 H 2.112494 2.531527 1.073178 2.451564 3.062735 8 O 3.948108 1.903021 3.852962 4.330481 4.151345 9 C 4.364244 2.499217 4.334510 4.454496 4.765741 10 O 3.876974 2.451268 3.913353 3.717914 4.490936 11 H 2.444628 1.033243 2.453405 2.557149 3.067078 12 H 5.443756 3.567735 5.413420 5.493984 5.807164 13 O 2.805698 2.789170 2.421781 3.874342 2.488076 14 C 3.414848 4.074903 2.490995 4.305045 3.585043 15 H 3.299695 2.760064 2.120653 4.185724 3.647433 16 H 3.033999 2.396768 2.764638 4.039848 2.699971 17 F 3.363158 4.609844 2.924678 4.170205 3.316797 18 F 3.920859 4.606683 2.818131 4.587868 4.395023 19 F 4.616957 4.964725 3.694130 5.574083 4.628599 6 7 8 9 10 6 C 0.000000 7 H 2.205912 0.000000 8 O 4.124157 4.207235 0.000000 9 C 4.929576 4.437215 1.277224 0.000000 10 O 4.847129 3.818575 2.209177 1.256180 0.000000 11 H 3.401344 2.603153 2.010123 2.006980 1.533240 12 H 5.942561 5.475758 2.033276 1.089950 2.037888 13 O 1.407291 3.378540 4.037559 5.072623 5.229459 14 C 1.511645 2.924596 5.634101 6.405468 6.222623 15 H 1.081689 2.450011 3.895248 4.685067 4.719855 16 H 1.987024 3.688175 3.279115 4.414244 4.759001 17 F 2.388551 3.496713 6.323687 7.080215 6.807833 18 F 2.350931 2.729967 6.183537 6.750286 6.389121 19 F 2.378079 4.133915 6.262046 7.169296 7.169737 11 12 13 14 15 11 H 0.000000 12 H 3.086651 0.000000 13 O 3.779193 6.034808 0.000000 14 C 4.778384 7.423506 2.331210 0.000000 15 H 3.459292 5.612724 2.067109 2.097666 0.000000 16 H 3.429191 5.309145 0.954104 3.186541 2.311448 17 F 5.301093 8.140355 2.750494 1.356946 3.277254 18 F 5.079972 7.754986 3.539016 1.369750 2.581292 19 F 5.766052 8.117913 2.760029 1.353865 2.582188 16 17 18 19 16 H 0.000000 17 F 3.691112 0.000000 18 F 4.291400 2.193892 0.000000 19 F 3.541847 2.196006 2.193498 0.000000 Interatomic angles: O2-C1-C3= 67.3701 O2-C1-H4=107.5827 C3-C1-H4=120.9839 O2-C1-H5= 98.1164 C3-C1-H5=120.896 H4-C1-H5=118.0325 C1-C3-C6=122.8137 C1-C3-H7=120.5225 C6-C3-H7=116.4316 C1-O2-O8=161.7228 O2-O8-C9=101.7904 O8-C9-O10=121.386 C1-O2-H11= 96.8502 O8-O2-H11= 80.5085 O8-C9-H12=118.1821 O10-C9-H12=120.4318 C3-C6-O13=112.3062 C3-C6-C14=111.1694 O13-C6-C14=105.9477 C3-C6-H15=108.84 O13-C6-H15=111.6337 C14-C6-H15=106.7976 C6-O13-H16=113.1905 C6-C14-F17=112.6341 C6-C14-F18=109.2543 F17-C14-F18=107.1418 C6-C14-F19=112.0593 F17-C14-F19=108.2097 F18-C14-F19=107.2892 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9980838 0.3849859 0.3722681 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0884998513 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.405D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 2.02D-14 for orbital 122. Alpha deviation from orthogonality is 2.24D-14 for orbitals 122 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678304013 A.U. AFTER 18 CYCLES CONVG = 0.9689D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906274515646D+02 PE=-3.425089400840D+03 EE= 1.067695145411D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18295 KCalc= 0 KAssym= 195702 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007132 0.000065165 -0.000002703 2 8 0.000033217 -0.000196605 -0.000036461 3 6 0.000001854 -0.000009965 0.000008428 4 1 0.000001966 0.000001833 0.000000543 5 1 0.000001574 0.000001697 -0.000003293 6 6 0.000003490 0.000002115 0.000000307 7 1 -0.000000704 0.000001622 0.000000987 8 8 0.000042600 0.000097339 0.000038053 9 6 -0.003117123 0.002311346 0.007907794 10 8 0.000025120 0.000000034 -0.000005845 11 1 -0.000041012 0.000056657 0.000002182 12 1 0.003067985 -0.002344145 -0.007916259 13 8 -0.000008737 0.000015225 0.000000052 14 6 0.000015977 -0.000003865 -0.000012552 15 1 -0.000002939 -0.000000390 -0.000000182 16 1 0.000001868 -0.000002461 0.000003849 17 9 0.000013643 0.000003933 0.000022406 18 9 -0.000017466 -0.000022158 0.000003279 19 9 -0.000014180 0.000022622 -0.000010586 ------------------------------------------------------------------- MAX 0.007916259 RMS 0.001650272 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000011( 1) 3 C 1 0.000000( 2) 2 -0.000056( 19) 4 H 1 0.000001( 3) 2 -0.000002( 20) 3 0.000005( 36) 0 5 H 1 -0.000002( 4) 2 0.000007( 21) 3 -0.000001( 37) 0 6 C 3 -0.000015( 5) 1 -0.000015( 22) 2 -0.000045( 38) 0 7 H 3 0.000001( 6) 1 -0.000002( 23) 2 0.000003( 39) 0 8 O 2 0.000016( 7) 1 0.000036( 24) 3 -0.000040( 40) 0 9 C 8 -0.000029( 8) 2 -0.000034( 25) 1 0.000042( 41) 0 10 O 9 0.000007( 9) 8 -0.000028( 26) 2 -0.000044( 42) 0 11 H 2 0.000064( 10) 1 -0.000011( 27) 3 0.000056( 43) 0 12 H 9 -0.008808( 11) 8 0.000006( 28) 2 -0.000005( 44) 0 13 O 6 -0.000005( 12) 3 -0.000028( 29) 1 -0.000022( 45) 0 14 C 6 -0.000003( 13) 3 0.000001( 30) 1 0.000000( 46) 0 15 H 6 -0.000002( 14) 3 -0.000001( 31) 1 0.000005( 47) 0 16 H 13 0.000002( 15) 6 0.000001( 32) 3 -0.000007( 48) 0 17 F 14 -0.000026( 16) 6 0.000007( 33) 3 -0.000003( 49) 0 18 F 14 -0.000028( 17) 6 0.000004( 34) 3 0.000000( 50) 0 19 F 14 -0.000029( 18) 6 0.000007( 35) 3 0.000001( 51) 0 ------------------------------------------------------------------------ MAX 0.008807650 RMS 0.001233529 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 7 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14941 0.00234 0.00662 0.00899 0.01513 1 R2 -0.51458 -0.09774 0.09202 0.09873 0.01525 2 R3 0.10187 0.00161 0.00139 0.00246 -0.00214 3 R4 -0.00418 -0.00137 -0.00006 0.00146 -0.00003 4 R5 -0.00092 -0.00069 0.00296 -0.00010 -0.00100 5 R6 0.00691 0.00089 0.01077 0.00107 0.00149 6 R7 -0.00340 0.00153 -0.00118 -0.00226 0.00331 7 R8 0.63729 -0.00924 -0.01044 -0.00241 0.00030 8 R9 -0.11670 0.00287 0.00063 -0.00287 -0.00060 9 R10 0.10676 -0.00252 0.00007 0.00469 0.00166 10 R11 0.15536 -0.00572 0.00786 0.04836 0.00597 11 R13 -0.01302 -0.00080 -0.00102 -0.00045 0.00780 12 R14 -0.00201 0.00111 0.00167 -0.00184 0.00072 13 R15 -0.00505 0.00065 0.00029 -0.00065 -0.00389 14 R16 0.00682 0.00111 0.00434 0.00093 -0.00015 15 R17 0.00649 -0.00024 0.00196 0.00383 0.01115 16 R18 0.00206 -0.00039 0.00031 0.00663 0.00284 17 R19 -0.00630 -0.00050 -0.00125 0.00357 -0.01033 18 A3 -0.32469 0.05228 -0.06015 -0.07016 -0.00411 19 A4 0.05646 -0.00507 -0.01018 0.07388 0.00032 20 A5 0.10367 -0.03706 0.02336 -0.01315 0.00407 21 A6 -0.00898 -0.00385 -0.00357 0.00157 0.00374 22 A7 -0.01177 0.00055 -0.00413 0.00002 -0.00409 23 A8 -0.04795 0.00281 -0.02036 -0.06058 -0.00834 24 A9 -0.18597 0.00392 -0.00291 -0.01939 -0.00244 25 A10 -0.04748 0.00265 -0.00252 -0.00137 -0.00034 26 A11 0.25990 0.22008 -0.01049 -0.02810 -0.00250 27 A12 0.10689 -0.00270 0.00066 0.00676 0.00092 28 A13 -0.02161 0.00213 0.00873 0.00046 -0.03424 29 A14 -0.00319 -0.00185 -0.00886 0.00240 -0.02320 30 A15 -0.02774 0.00502 0.01302 -0.00903 0.03716 31 A16 -0.00717 0.00040 -0.00736 -0.00474 0.00097 32 A17 -0.01174 -0.00056 -0.00209 0.00192 -0.00511 33 A18 -0.00596 -0.00035 -0.00130 0.00068 -0.02126 34 A19 0.00227 0.00082 0.00456 0.00096 0.02464 35 T4 0.04287 -0.01042 -0.00034 0.03421 0.00552 36 T5 -0.04405 0.01260 -0.00506 0.00866 0.00209 37 T6 0.08406 -0.02003 0.11195 -0.03744 0.01194 38 T7 -0.04629 -0.01710 -0.00741 -0.06039 0.00135 39 T8 -0.06013 0.27291 0.02731 0.73649 0.02684 40 T9 0.01442 -0.80244 0.01057 -0.13624 0.00007 41 T10 0.00343 0.03199 -0.00328 0.03649 0.00113 42 T11 0.10102 -0.46183 0.02998 0.63123 0.02622 43 T12 -0.00207 0.02983 -0.00299 0.03356 0.00120 44 T13 -0.03714 -0.00091 -0.47411 0.01554 0.02052 45 T14 -0.02375 -0.00312 -0.49519 0.02177 -0.02789 46 T15 -0.01091 -0.00562 -0.49555 0.02264 0.00773 47 T16 -0.02717 0.05451 0.50592 -0.03572 -0.02608 48 T17 0.00801 0.00543 0.00573 -0.02185 0.58661 49 T18 -0.00808 0.00491 0.00251 -0.02265 0.56203 50 T19 0.00297 0.00492 0.00483 -0.02369 0.57580 6 7 8 9 10 EIGENVALUES -- 0.02122 0.02350 0.05490 0.05854 0.08969 1 R2 0.21073 -0.11106 -0.47570 0.56732 0.05158 2 R3 -0.00031 0.00085 -0.01534 0.01350 0.02118 3 R4 -0.00005 0.00032 -0.00080 -0.00203 0.00063 4 R5 0.00056 0.00013 -0.00149 0.00425 -0.00211 5 R6 -0.00387 0.00216 -0.01358 -0.01428 -0.00190 6 R7 -0.00057 -0.00071 -0.00281 -0.00070 -0.00111 7 R8 0.02754 -0.00146 -0.18986 0.18797 0.00525 8 R9 -0.00199 0.00003 0.01522 -0.02363 -0.00799 9 R10 0.00307 -0.00048 -0.01747 0.02606 0.00692 10 R11 -0.00712 -0.00029 -0.05897 0.08294 -0.00242 11 R13 0.00633 -0.00355 0.00542 0.01492 0.00993 12 R14 0.00627 -0.00699 0.00347 -0.02051 -0.00490 13 R15 -0.00347 0.00261 0.00094 -0.00076 0.00068 14 R16 -0.00760 0.00575 -0.00245 0.00355 -0.00199 15 R17 0.00211 0.00108 -0.00957 0.00817 -0.00141 16 R18 0.00306 0.00075 -0.01157 0.00152 -0.00403 17 R19 0.00758 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0.32150 0.09809 38 T7 0.01736 0.03767 0.56325 0.30565 -0.21280 39 T8 -0.15482 -0.16250 0.11196 -0.01192 -0.05590 40 T9 -0.14993 -0.07533 0.00866 -0.08276 -0.02450 41 T10 0.39502 0.48905 0.00036 -0.05318 0.04138 42 T11 0.05645 0.15848 0.08608 -0.04034 -0.06494 43 T12 0.42958 0.54255 0.00414 -0.09381 0.05998 44 T13 -0.16264 0.13995 -0.03192 0.08917 0.02444 45 T14 -0.20327 0.17804 -0.05309 0.15284 0.03166 46 T15 -0.19766 0.17501 -0.04728 0.18313 0.04216 47 T16 -0.62678 0.53407 -0.08669 0.19462 0.02536 48 T17 -0.01747 0.01479 -0.00653 -0.00229 -0.00500 49 T18 -0.01022 0.00819 0.00020 -0.00649 -0.00226 50 T19 -0.01227 0.00960 -0.00073 -0.00215 -0.00295 11 12 13 14 15 EIGENVALUES -- 0.13432 0.14385 0.15708 0.17622 0.18315 1 R2 -0.19715 0.16563 0.00806 -0.01428 0.03796 2 R3 0.02908 -0.01516 0.03503 -0.00887 0.00309 3 R4 0.02826 0.02397 -0.00800 0.00848 0.03352 4 R5 -0.02948 -0.02126 0.00598 -0.00283 -0.03092 5 R6 -0.08483 -0.04304 0.03561 0.03926 0.30529 6 R7 0.00200 0.00439 -0.00096 -0.00668 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0.92141 0.01462 15 R17 -0.25025 0.21154 -0.45174 0.15273 -0.14214 16 R18 0.65081 0.33808 0.12273 -0.06439 -0.13871 17 R19 -0.30952 -0.40907 0.43216 0.02359 -0.14793 18 A3 0.02297 -0.02074 -0.03539 0.00419 0.13547 19 A4 0.00290 -0.00297 0.00526 0.00558 0.02085 20 A5 -0.00826 -0.00456 -0.01245 -0.00607 0.01722 21 A6 0.09318 -0.22523 0.01068 -0.01612 -0.00003 22 A7 0.08054 -0.20335 -0.02598 0.02302 0.01775 23 A8 -0.00579 0.01133 0.00849 0.00200 -0.01360 24 A9 0.00852 -0.00429 -0.01563 0.00682 0.03756 25 A10 -0.01340 0.01710 -0.00150 -0.02459 0.37659 26 A11 0.00104 -0.00282 0.00177 -0.01167 0.12296 27 A12 -0.00177 -0.00576 0.00089 -0.00609 0.02030 28 A13 -0.12769 0.27639 -0.00253 -0.17654 -0.09700 29 A14 0.11224 0.07208 0.33671 -0.00297 0.00814 30 A15 0.01857 -0.03533 0.11350 -0.14945 -0.05856 31 A16 -0.11908 0.11261 0.05962 0.05733 -0.00430 32 A17 -0.11256 0.05598 -0.27161 0.06660 -0.04472 33 A18 0.22827 0.16260 0.08192 -0.02827 -0.04988 34 A19 -0.10916 -0.18484 0.20722 0.01864 -0.03418 35 T4 0.01255 -0.01124 -0.00280 -0.00468 0.00967 36 T5 -0.01534 0.01454 -0.00073 0.00898 -0.00656 37 T6 0.03572 0.00425 0.02544 0.01568 0.02107 38 T7 -0.00441 0.01506 0.00102 -0.00280 -0.01599 39 T8 -0.00574 0.00571 -0.00122 0.00176 -0.03590 40 T9 -0.00435 0.00574 -0.00102 0.00084 -0.00985 41 T10 -0.00460 0.00253 -0.00367 0.00063 -0.00860 42 T11 0.00468 -0.00574 0.00438 -0.00454 0.05368 43 T12 0.00070 -0.00185 -0.00051 -0.00018 0.00179 44 T13 0.11002 0.14191 0.11899 0.18555 0.08536 45 T14 -0.06190 0.01888 0.27560 -0.09680 -0.00884 46 T15 -0.03745 -0.14077 -0.37295 -0.07439 -0.07492 47 T16 0.00418 0.00296 0.00979 0.00393 0.00604 48 T17 0.08306 0.06832 -0.02049 0.00010 0.00494 49 T18 -0.01845 -0.06486 0.06008 -0.01801 -0.00685 50 T19 -0.06284 0.00680 -0.01425 0.00338 -0.00413 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64172 0.70485 0.73326 0.78605 1 R2 -0.00404 0.00389 0.01715 0.05374 0.00143 2 R3 -0.10471 0.07105 0.51077 0.70282 -0.09213 3 R4 -0.00047 -0.00204 0.00124 0.00485 -0.00160 4 R5 -0.03042 0.00312 0.00198 0.00307 0.00738 5 R6 0.17109 -0.01115 0.03504 0.05547 -0.14079 6 R7 0.00164 0.00080 -0.00402 -0.00137 -0.00227 7 R8 -0.00202 0.02806 0.22042 -0.12964 -0.01490 8 R9 -0.10688 0.21951 -0.18819 0.10980 0.00829 9 R10 0.03175 -0.13658 0.20542 -0.21885 0.01422 10 R11 -0.00621 0.05679 0.09564 -0.00072 -0.00046 11 R13 -0.06334 0.05697 -0.00325 -0.00973 0.24238 12 R14 0.02207 -0.16728 -0.00013 0.01392 0.05995 13 R15 -0.02617 -0.00378 -0.00695 -0.01018 -0.00395 14 R16 0.35672 0.04066 0.00341 0.01973 0.03731 15 R17 -0.15716 -0.52997 0.00023 0.03284 -0.04454 16 R18 0.04058 -0.45800 0.01697 0.04777 0.22210 17 R19 -0.03455 -0.55712 0.01861 0.03520 -0.08109 18 A3 0.00194 -0.03379 0.09063 0.21430 -0.03307 19 A4 -0.01269 -0.00278 0.02543 0.04503 -0.00938 20 A5 0.02001 0.00068 0.02617 0.05748 0.00322 21 A6 0.07500 -0.00098 0.16076 0.22842 -0.04152 22 A7 -0.03885 0.01780 0.11153 0.15299 0.02173 23 A8 -0.01029 0.00784 0.07380 -0.03078 -0.00812 24 A9 0.00927 -0.00968 0.44785 -0.23188 -0.00811 25 A10 0.05232 -0.09139 -0.32340 0.28875 -0.00271 26 A11 0.01276 -0.02787 -0.38618 0.26514 -0.00150 27 A12 0.00641 0.01999 -0.20157 0.17368 -0.00423 28 A13 0.52291 -0.02087 -0.02613 -0.03271 -0.49595 29 A14 -0.01299 -0.01919 -0.00715 -0.01712 -0.43055 30 A15 0.34733 -0.00183 0.03448 0.03513 -0.02484 31 A16 0.04472 0.02611 0.00128 0.00535 0.10995 32 A17 -0.04859 -0.15953 -0.02863 -0.01266 -0.07983 33 A18 0.01743 -0.14314 -0.00986 0.00348 0.01061 34 A19 -0.04194 -0.14658 -0.00874 0.01134 -0.07974 35 T4 0.01737 -0.00919 -0.04951 -0.06696 -0.00428 36 T5 -0.01601 0.01093 0.05474 0.06552 -0.00317 37 T6 -0.04204 -0.01246 0.03500 0.07288 -0.07274 38 T7 0.00600 -0.00427 -0.01938 -0.03416 0.00754 39 T8 -0.00458 0.01069 0.12678 -0.09126 -0.00293 40 T9 -0.00194 0.00040 0.02140 -0.01931 -0.00067 41 T10 -0.00093 0.00385 0.01807 -0.01875 0.00169 42 T11 0.00513 -0.00901 -0.14347 0.11582 -0.00434 43 T12 0.00099 0.00187 -0.00373 0.00038 0.00106 44 T13 -0.49669 0.05375 -0.05923 -0.08908 -0.41542 45 T14 0.11878 0.02298 0.04770 0.05526 0.41498 46 T15 0.33002 -0.07532 0.00439 0.01888 -0.02643 47 T16 -0.03973 -0.00216 -0.00506 -0.01450 0.00930 48 T17 -0.00472 0.01323 -0.00456 -0.01321 -0.14800 49 T18 0.03372 -0.00472 -0.00140 0.00159 0.01499 50 T19 0.00106 -0.00900 0.00736 0.01147 0.12631 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98312 1.14358 1 R2 0.04137 0.00269 0.00200 0.00148 0.01857 2 R3 0.07612 -0.00495 0.00417 0.01876 0.02690 3 R4 0.00132 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01120 -0.02055 0.00250 -0.00111 0.00385 6 R7 0.00098 -0.00078 0.00321 -0.00355 0.00057 7 R8 -0.14994 -0.00654 -0.00236 0.00783 -0.09576 8 R9 0.22222 0.00589 0.00450 -0.02423 -0.43138 9 R10 0.75546 0.00116 0.00710 -0.00418 -0.43411 10 R11 -0.20508 0.00190 -0.00112 -0.01126 -0.17103 11 R13 -0.01475 0.02888 -0.00243 0.02450 0.00555 12 R14 -0.00638 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00029 -0.00389 -0.00218 -0.00023 14 R16 0.00481 0.00554 -0.00039 -0.00048 0.00210 15 R17 -0.02315 0.03583 -0.23552 -0.16357 0.01360 16 R18 -0.02776 -0.16131 0.03614 -0.14829 0.01238 17 R19 -0.03123 0.15878 0.14750 -0.19110 0.01293 18 A3 0.10740 0.00163 0.00463 0.01009 0.04004 19 A4 0.01383 -0.00166 -0.00002 0.00357 0.00390 20 A5 0.01609 0.00073 -0.00023 0.00138 0.00419 21 A6 0.03110 -0.00905 0.00672 0.00517 0.00789 22 A7 0.01933 0.00377 0.00221 0.00308 0.00445 23 A8 -0.02190 -0.00190 -0.00100 0.00375 -0.00065 24 A9 -0.37089 -0.00075 -0.00439 -0.01594 -0.42593 25 A10 -0.28017 0.00588 -0.00282 -0.03654 -0.61200 26 A11 0.17163 0.00178 0.00274 -0.00149 0.03239 27 A12 -0.19339 0.00120 -0.00148 -0.00964 -0.15665 28 A13 0.00718 -0.09650 0.01615 -0.06356 0.00362 29 A14 0.00115 -0.09874 0.00198 -0.01178 -0.00317 30 A15 0.00369 0.00074 0.00119 -0.00228 0.00015 31 A16 -0.00390 0.01645 -0.00272 0.01556 0.00823 32 A17 -0.01936 -0.11380 0.32395 0.51032 -0.02291 33 A18 -0.01766 0.27054 -0.04448 0.57417 -0.02347 34 A19 -0.01287 -0.25435 -0.12843 0.53735 -0.02443 35 T4 -0.00579 -0.00062 -0.00046 -0.00245 -0.00170 36 T5 0.00423 -0.00018 -0.00062 -0.00007 0.00056 37 T6 0.01988 -0.00963 0.00209 0.00061 0.00723 38 T7 -0.00980 0.00215 0.00003 0.00025 -0.00360 39 T8 -0.04811 -0.00141 0.00000 0.00036 -0.00772 40 T9 -0.00719 -0.00024 0.00034 -0.00082 -0.00245 41 T10 -0.00559 -0.00007 0.00063 0.00058 -0.00054 42 T11 0.06562 0.00041 0.00025 0.00120 0.01196 43 T12 0.00039 0.00008 0.00006 0.00051 -0.00003 44 T13 -0.01072 -0.09821 0.01277 -0.06737 -0.00417 45 T14 -0.00015 0.09407 -0.01542 0.05160 0.00022 46 T15 0.00596 -0.00176 0.00281 0.01108 0.00131 47 T16 -0.00645 0.00114 -0.00082 -0.00073 -0.00646 48 T17 -0.00198 0.69508 0.16389 0.01612 0.00328 49 T18 0.00590 -0.21507 -0.69990 0.05666 -0.00458 50 T19 -0.00564 -0.47719 0.52953 -0.06832 0.00121 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000002 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000261 STEP TAKEN. STEPSIZE IS 0.032837 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.960346 0.000011 0.003717 3.964063 2 2.559500 0.000000 -0.000094 2.559406 3 2.025508 -0.000001 0.000049 2.025557 4 2.020942 0.000002 0.000020 2.020962 5 2.849477 0.000015 -0.000039 2.849438 6 2.028013 -0.000001 -0.000046 2.027966 7 3.596188 -0.000016 0.000048 3.596235 8 2.413604 0.000029 -0.000105 2.413499 9 2.373836 -0.000007 0.000088 2.373924 10 1.952545 -0.000064 0.000437 1.952982 11 2.659394 0.000005 0.000020 2.659415 12 2.856595 0.000003 -0.000051 2.856544 13 2.044095 0.000002 -0.000026 2.044070 14 1.802995 -0.000002 -0.000034 1.802962 15 2.564257 0.000026 -0.000026 2.564231 16 2.588452 0.000028 -0.000024 2.588428 17 2.558433 0.000029 -0.000015 2.558418 18 1.175829 0.000056 -0.001783 1.174046 19 1.877673 0.000002 0.000296 1.877969 20 1.712455 -0.000007 0.001121 1.713575 21 2.143504 0.000015 0.000119 2.143623 22 2.103514 0.000002 -0.000020 2.103494 23 2.822595 -0.000036 0.000294 2.822889 24 1.776578 0.000034 -0.000149 1.776429 25 2.118586 0.000028 -0.000140 2.118446 26 1.690355 0.000011 -0.007207 1.683148 27 2.062667 -0.000006 0.000124 2.062790 28 1.960113 0.000028 -0.000112 1.960001 29 1.940272 -0.000001 0.000100 1.940372 30 1.899616 0.000001 -0.000171 1.899445 31 1.975546 -0.000001 -0.000036 1.975510 32 1.965835 -0.000007 0.000030 1.965866 33 1.906847 -0.000004 0.000012 1.906859 34 1.955804 -0.000007 -0.000019 1.955784 35 -2.040889 -0.000005 0.000416 -2.040474 36 2.097273 0.000001 -0.000356 2.096917 37 1.497427 0.000045 0.000374 1.497801 38 -1.744279 -0.000003 0.000440 -1.743838 39 3.179652 0.000040 -0.008513 3.171139 40 -1.446212 -0.000042 0.026308 -1.419905 41 -0.005683 0.000044 -0.001595 -0.007277 42 1.775483 -0.000056 0.015324 1.790807 43 3.136660 0.000005 -0.001461 3.135199 44 -0.307411 0.000022 -0.000167 -0.307578 45 1.761022 0.000000 -0.000073 1.760949 46 -2.473839 -0.000005 0.000038 -2.473802 47 -1.314770 0.000007 -0.001656 -1.316426 48 -1.086410 0.000003 -0.000208 -1.086618 49 0.989487 0.000000 -0.000185 0.989302 50 3.062324 -0.000001 -0.000188 3.062135 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000064 0.000450 YES RMS FORCE 0.000023 0.000300 YES MAXIMUM DISPLACEMENT 0.026308 0.001800 NO RMS DISPLACEMENT 0.004644 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000001 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097692( 1) 3 3 C 1 1.354379( 2) 2 67.268( 19) 4 4 H 1 1.071879( 3) 2 107.600( 20) 3 -116.911( 36) 0 5 5 H 1 1.069447( 4) 2 98.181( 21) 3 120.144( 37) 0 6 6 C 3 1.507858( 5) 1 122.821( 22) 2 85.818( 38) 0 7 7 H 3 1.073154( 6) 1 120.521( 23) 2 -99.915( 39) 0 8 8 O 2 1.903046( 7) 1 161.740( 24) 3 181.693( 40) 0 9 9 C 8 1.277169( 8) 2 101.782( 25) 1 -81.355( 41) 0 10 10 O 9 1.256227( 9) 8 121.378( 26) 2 -0.417( 42) 0 11 11 H 2 1.033474( 10) 1 96.437( 27) 3 102.606( 43) 0 12 12 H 9 1.089950( 11) 8 118.189( 28) 2 179.634( 44) 0 13 13 O 6 1.407302( 12) 3 112.300( 29) 1 -17.623( 45) 0 14 14 C 6 1.511618( 13) 3 111.175( 30) 1 100.895( 46) 0 15 15 H 6 1.081675( 14) 3 108.830( 31) 1 -141.738( 47) 0 16 16 H 13 0.954086( 15) 6 113.188( 32) 3 -75.426( 48) 0 17 17 F 14 1.356933( 16) 6 112.636( 33) 3 -62.259( 49) 0 18 18 F 14 1.369737( 17) 6 109.255( 34) 3 56.683( 50) 0 19 19 F 14 1.353857( 18) 6 112.058( 35) 3 175.447( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097692 3 6 1.249173 0.000000 0.523363 4 1 -0.462423 0.911070 -0.324099 5 1 -0.531593 -0.915406 -0.152176 6 6 1.967252 -1.263787 0.924412 7 1 1.813356 0.910652 0.587159 8 8 -0.596031 -0.017616 3.904905 9 6 -0.892620 1.210213 4.093666 10 8 -0.746048 2.065626 3.185431 11 1 -0.224123 1.002203 2.213560 12 1 -1.278743 1.502387 5.070157 13 8 1.088832 -2.353419 1.071312 14 6 2.971293 -1.678360 -0.126786 15 1 2.524532 -1.075623 1.832187 16 1 0.575589 -2.316548 1.874743 17 9 2.390896 -1.963209 -1.319794 18 9 3.851285 -0.650801 -0.341067 19 9 3.696009 -2.754924 0.258863 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097692 0.000000 3 C 1.354379 2.009712 0.000000 4 H 1.071879 2.628489 2.116082 0.000000 5 H 1.069447 2.486457 2.113161 1.835854 0.000000 6 C 2.514314 2.616070 1.507858 3.491719 2.743107 7 H 2.112417 2.529675 1.073154 2.451441 3.062661 8 O 3.950171 1.903046 3.852261 4.331834 4.155730 9 C 4.361134 2.499060 4.335776 4.448731 4.761909 10 O 3.869156 2.450831 3.915906 3.705434 4.480197 11 H 2.440183 1.033474 2.455968 2.550452 3.060796 12 H 5.440482 3.567618 5.414874 5.487625 5.803165 13 O 2.805681 2.788834 2.421681 3.874333 2.488088 14 C 3.414901 4.073546 2.491041 4.305170 3.585101 15 H 3.299566 2.756940 2.120500 4.185501 3.647364 16 H 3.035187 2.397374 2.765201 4.041027 2.701380 17 F 3.363396 4.609749 2.924885 4.170650 3.316951 18 F 3.920748 4.604724 2.818114 4.587789 4.394919 19 F 4.617044 4.963001 3.694126 5.574219 4.628757 6 7 8 9 10 6 C 0.000000 7 H 2.205812 0.000000 8 O 4.123918 4.204077 0.000000 9 C 4.933935 4.439328 1.277169 0.000000 10 O 4.853781 3.825641 2.209082 1.256227 0.000000 11 H 3.405692 2.608618 2.009725 2.006229 1.532255 12 H 5.947722 5.478001 2.033302 1.089950 2.037939 13 O 1.407302 3.378387 4.040297 5.075456 5.231084 14 C 1.511618 2.924640 5.633686 6.409828 6.229513 15 H 1.081675 2.449724 3.892744 4.692149 4.732378 16 H 1.986998 3.688463 3.283191 4.417839 4.761100 17 F 2.388541 3.497013 6.324915 7.082206 6.809477 18 F 2.350909 2.729998 6.181248 6.755358 6.399268 19 F 2.378034 4.133836 6.261636 7.175203 7.178744 11 12 13 14 15 11 H 0.000000 12 H 3.085863 0.000000 13 O 3.780051 6.038495 0.000000 14 C 4.782607 7.428875 2.331266 0.000000 15 H 3.466686 5.620986 2.067106 2.097728 0.000000 16 H 3.430517 5.313519 0.954086 3.186346 2.310863 17 F 5.302508 8.142978 2.750458 1.356933 3.277293 18 F 5.086010 7.761105 3.539049 1.369737 2.581430 19 F 5.770986 8.125355 2.760190 1.353857 2.582200 16 17 18 19 16 H 0.000000 17 F 3.691241 0.000000 18 F 4.291237 2.193868 0.000000 19 F 3.541223 2.195971 2.193481 0.000000 Interatomic angles: O2-C1-C3= 67.2679 O2-C1-H4=107.5997 C3-C1-H4=120.9803 O2-C1-H5= 98.1806 C3-C1-H5=120.8937 H4-C1-H5=118.0394 C1-C3-C6=122.8206 C1-C3-H7=120.5213 C6-C3-H7=116.4263 C1-O2-O8=161.7396 O2-O8-C9=101.7819 O8-C9-O10=121.378 C1-O2-H11= 96.4373 O8-O2-H11= 80.4787 O8-C9-H12=118.1892 O10-C9-H12=120.4328 C3-C6-O13=112.2998 C3-C6-C14=111.1751 O13-C6-C14=105.9522 C3-C6-H15=108.8302 O13-C6-H15=111.6336 C14-C6-H15=106.805 C6-O13-H16=113.1884 C6-C14-F17=112.6358 C6-C14-F18=109.255 F17-C14-F18=107.1416 C6-C14-F19=112.0582 F17-C14-F19=108.2085 F18-C14-F19=107.2892 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0024054 0.3847555 0.3718446 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0549091190 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.403D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 7.22D-15 for orbital 122. Alpha deviation from orthogonality is 1.07D-14 for orbitals 122 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678305064 A.U. AFTER 15 CYCLES CONVG = 0.5727D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906277508511D+02 PE=-3.425022823241D+03 EE= 1.067661858207D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18298 KCalc= 0 KAssym= 195699 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003607 -0.000007904 -0.000003423 2 8 -0.000015027 0.000001810 0.000016962 3 6 -0.000000160 0.000005138 -0.000009466 4 1 0.000001312 -0.000002525 -0.000004074 5 1 -0.000001584 -0.000000826 -0.000000872 6 6 0.000000972 -0.000005479 -0.000001721 7 1 0.000000179 -0.000002096 0.000000186 8 8 -0.000026077 -0.000009329 -0.000012590 9 6 -0.003103443 0.002364702 0.007907698 10 8 -0.000036490 -0.000004439 -0.000013684 11 1 0.000038639 0.000036840 0.000026693 12 1 0.003131884 -0.002361731 -0.007896861 13 8 0.000009308 -0.000012537 -0.000003507 14 6 0.000008730 0.000000128 -0.000008369 15 1 0.000001465 -0.000000744 -0.000000827 16 1 0.000002288 -0.000000417 -0.000003711 17 9 0.000005892 0.000001723 0.000010161 18 9 -0.000008278 -0.000011230 0.000001564 19 9 -0.000006004 0.000008915 -0.000004159 ------------------------------------------------------------------- MAX 0.007907698 RMS 0.001651737 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000028( 1) 3 C 1 0.000006( 2) 2 0.000081( 19) 4 H 1 -0.000001( 3) 2 0.000010( 20) 3 0.000000( 36) 0 5 H 1 0.000002( 4) 2 0.000001( 21) 3 0.000002( 37) 0 6 C 3 0.000020( 5) 1 0.000025( 22) 2 0.000073( 38) 0 7 H 3 -0.000002( 6) 1 0.000003( 23) 2 0.000000( 39) 0 8 O 2 -0.000004( 7) 1 -0.000055( 24) 3 0.000082( 40) 0 9 C 8 0.000000( 8) 2 0.000001( 25) 1 0.000079( 41) 0 10 O 9 0.000003( 9) 8 0.000002( 26) 2 0.000079( 42) 0 11 H 2 0.000030( 10) 1 0.000046( 27) 3 -0.000089( 43) 0 12 H 9 -0.008817( 11) 8 0.000001( 28) 2 0.000016( 44) 0 13 O 6 0.000002( 12) 3 0.000039( 29) 1 0.000029( 45) 0 14 C 6 0.000001( 13) 3 0.000001( 30) 1 -0.000002( 46) 0 15 H 6 0.000000( 14) 3 0.000002( 31) 1 -0.000003( 47) 0 16 H 13 -0.000004( 15) 6 0.000000( 32) 3 0.000000( 48) 0 17 F 14 -0.000012( 16) 6 0.000003( 33) 3 -0.000001( 49) 0 18 F 14 -0.000014( 17) 6 0.000003( 34) 3 0.000001( 50) 0 19 F 14 -0.000011( 18) 6 0.000002( 35) 3 0.000001( 51) 0 ------------------------------------------------------------------------ MAX 0.008817415 RMS 0.001235085 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 8 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.14944 0.00251 0.00662 0.00899 0.01513 1 R2 -0.51524 0.09185 -0.09452 0.10061 -0.01501 2 R3 0.10188 -0.00160 -0.00134 0.00244 0.00214 3 R4 -0.00419 0.00116 0.00003 0.00148 0.00003 4 R5 -0.00093 0.00074 -0.00298 -0.00007 0.00100 5 R6 0.00690 -0.00090 -0.01075 0.00108 -0.00149 6 R7 -0.00339 -0.00157 0.00122 -0.00230 -0.00331 7 R8 0.63720 0.01447 0.00998 -0.00212 -0.00026 8 R9 -0.11667 -0.00415 -0.00051 -0.00296 0.00059 9 R10 0.10673 0.00369 -0.00018 0.00477 -0.00165 10 R11 0.15524 0.01063 -0.00813 0.04866 -0.00594 11 R13 -0.01302 0.00111 0.00098 -0.00043 -0.00780 12 R14 -0.00200 -0.00051 -0.00167 -0.00183 -0.00072 13 R15 -0.00505 -0.00058 -0.00028 -0.00066 0.00388 14 R16 0.00683 -0.00149 -0.00430 0.00091 0.00015 15 R17 0.00650 -0.00044 -0.00193 0.00382 -0.01115 16 R18 0.00206 -0.00048 -0.00028 0.00661 -0.00284 17 R19 -0.00630 -0.00002 0.00127 0.00356 0.01033 18 A3 -0.32440 -0.04589 0.06132 -0.07110 0.00398 19 A4 0.05641 -0.00108 0.01046 0.07372 -0.00033 20 A5 0.10345 0.03893 -0.02458 -0.01233 -0.00397 21 A6 -0.00902 0.00476 0.00343 0.00166 -0.00373 22 A7 -0.01176 -0.00053 0.00415 0.00001 0.00409 23 A8 -0.04785 -0.01930 0.02103 -0.06128 0.00826 24 A9 -0.18593 -0.00543 0.00304 -0.01952 0.00242 25 A10 -0.04745 -0.00357 0.00263 -0.00145 0.00034 26 A11 0.26120 -0.21491 0.01669 -0.03195 0.00199 27 A12 0.10685 0.00428 -0.00078 0.00686 -0.00091 28 A13 -0.02163 -0.00044 -0.00873 0.00050 0.03424 29 A14 -0.00319 0.00073 0.00887 0.00237 0.02320 30 A15 -0.02772 -0.00416 -0.01294 -0.00905 -0.03717 31 A16 -0.00717 0.00062 0.00732 -0.00473 -0.00097 32 A17 -0.01174 0.00052 0.00208 0.00193 0.00512 33 A18 -0.00597 0.00069 0.00128 0.00070 0.02126 34 A19 0.00228 -0.00123 -0.00453 0.00095 -0.02465 35 T4 0.04280 0.00750 0.00023 0.03430 -0.00550 36 T5 -0.04398 -0.01339 0.00549 0.00839 -0.00213 37 T6 0.08384 0.03064 -0.11315 -0.03636 -0.01182 38 T7 -0.04639 0.02250 0.00654 -0.05991 -0.00129 39 T8 -0.05857 -0.28095 -0.01759 0.73168 -0.02738 40 T9 0.00924 0.81076 -0.03450 -0.12175 0.00173 41 T10 0.00363 -0.01971 0.00360 0.03656 -0.00105 42 T11 0.09818 0.44335 -0.04154 0.63927 -0.02509 43 T12 -0.00186 -0.01612 0.00316 0.03375 -0.00110 44 T13 -0.03714 0.01672 0.47383 0.01462 -0.02055 45 T14 -0.02375 0.01809 0.49491 0.02080 0.02786 46 T15 -0.01091 0.01963 0.49523 0.02168 -0.00776 47 T16 -0.02685 -0.06869 -0.50420 -0.03564 0.02597 48 T17 0.00805 -0.00430 -0.00570 -0.02185 -0.58663 49 T18 -0.00804 -0.00337 -0.00251 -0.02264 -0.56205 50 T19 0.00301 -0.00342 -0.00483 -0.02367 -0.57581 6 7 8 9 10 EIGENVALUES -- 0.02122 0.02351 0.05492 0.05854 0.08977 1 R2 0.21020 0.11129 -0.47761 0.56603 0.04925 2 R3 -0.00030 -0.00087 -0.01535 0.01348 0.02123 3 R4 -0.00006 -0.00031 -0.00081 -0.00204 0.00062 4 R5 0.00055 -0.00012 -0.00151 0.00424 -0.00214 5 R6 -0.00387 -0.00215 -0.01355 -0.01429 -0.00190 6 R7 -0.00055 0.00069 -0.00279 -0.00069 -0.00109 7 R8 0.02740 0.00154 -0.19033 0.18763 0.00477 8 R9 -0.00194 -0.00008 0.01532 -0.02360 -0.00791 9 R10 0.00302 0.00052 -0.01756 0.02602 0.00684 10 R11 -0.00732 0.00056 -0.05931 0.08282 -0.00282 11 R13 0.00633 0.00355 0.00538 0.01493 0.00993 12 R14 0.00629 0.00698 0.00349 -0.02050 -0.00495 13 R15 -0.00347 -0.00260 0.00095 -0.00076 0.00069 14 R16 -0.00761 -0.00574 -0.00244 0.00355 -0.00196 15 R17 0.00212 -0.00111 -0.00957 0.00815 -0.00140 16 R18 0.00307 -0.00078 -0.01156 0.00150 -0.00403 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0.09116 0.17782 0.32159 0.09758 38 T7 0.01694 -0.03735 0.56288 0.30644 -0.21242 39 T8 -0.15227 0.16092 0.11422 -0.01035 -0.05163 40 T9 -0.15723 0.08386 0.00047 -0.08730 -0.03976 41 T10 0.39358 -0.49046 0.00096 -0.05290 0.04227 42 T11 0.05160 -0.15412 0.08179 -0.04280 -0.07299 43 T12 0.42792 -0.54401 0.00472 -0.09353 0.06060 44 T13 -0.16302 -0.13949 -0.03205 0.08914 0.02442 45 T14 -0.20377 -0.17746 -0.05331 0.15277 0.03167 46 T15 -0.19815 -0.17445 -0.04753 0.18306 0.04224 47 T16 -0.62815 -0.53240 -0.08650 0.19478 0.02623 48 T17 -0.01737 -0.01488 -0.00644 -0.00226 -0.00486 49 T18 -0.01012 -0.00828 0.00029 -0.00646 -0.00215 50 T19 -0.01217 -0.00969 -0.00065 -0.00211 -0.00284 11 12 13 14 15 EIGENVALUES -- 0.13432 0.14385 0.15708 0.17624 0.18315 1 R2 -0.19679 -0.16527 0.00851 -0.01312 0.03809 2 R3 0.02907 0.01515 0.03502 -0.00890 0.00309 3 R4 0.02826 -0.02396 -0.00800 0.00848 0.03352 4 R5 -0.02947 0.02126 0.00598 -0.00281 -0.03091 5 R6 -0.08484 0.04302 0.03557 0.03907 0.30528 6 R7 0.00199 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0.06756 0.01301 0.09245 0.92140 -0.01462 15 R17 -0.25025 0.21155 -0.45173 0.15274 0.14215 16 R18 0.65081 0.33809 0.12274 -0.06439 0.13872 17 R19 -0.30952 -0.40908 0.43216 0.02358 0.14794 18 A3 0.02297 -0.02068 -0.03537 0.00417 -0.13551 19 A4 0.00290 -0.00297 0.00526 0.00558 -0.02084 20 A5 -0.00826 -0.00458 -0.01246 -0.00606 -0.01720 21 A6 0.09318 -0.22521 0.01068 -0.01612 0.00003 22 A7 0.08054 -0.20334 -0.02598 0.02303 -0.01775 23 A8 -0.00579 0.01132 0.00849 0.00201 0.01360 24 A9 0.00852 -0.00429 -0.01563 0.00682 -0.03756 25 A10 -0.01340 0.01710 -0.00151 -0.02459 -0.37659 26 A11 0.00102 -0.00266 0.00182 -0.01175 -0.12311 27 A12 -0.00177 -0.00576 0.00089 -0.00609 -0.02030 28 A13 -0.12769 0.27638 -0.00254 -0.17654 0.09700 29 A14 0.11224 0.07207 0.33671 -0.00297 -0.00814 30 A15 0.01857 -0.03534 0.11350 -0.14946 0.05855 31 A16 -0.11908 0.11261 0.05962 0.05733 0.00429 32 A17 -0.11256 0.05598 -0.27161 0.06661 0.04473 33 A18 0.22827 0.16260 0.08192 -0.02828 0.04988 34 A19 -0.10916 -0.18484 0.20722 0.01864 0.03419 35 T4 0.01256 -0.01124 -0.00280 -0.00467 -0.00966 36 T5 -0.01534 0.01454 -0.00073 0.00897 0.00656 37 T6 0.03573 0.00426 0.02544 0.01568 -0.02106 38 T7 -0.00441 0.01505 0.00102 -0.00279 0.01600 39 T8 -0.00575 0.00591 -0.00116 0.00166 0.03572 40 T9 -0.00430 0.00521 -0.00116 0.00112 0.01040 41 T10 -0.00460 0.00259 -0.00366 0.00061 0.00856 42 T11 0.00470 -0.00609 0.00428 -0.00437 -0.05336 43 T12 0.00070 -0.00182 -0.00050 -0.00019 -0.00182 44 T13 0.11002 0.14192 0.11899 0.18555 -0.08537 45 T14 -0.06190 0.01889 0.27560 -0.09681 0.00883 46 T15 -0.03745 -0.14078 -0.37296 -0.07438 0.07493 47 T16 0.00418 0.00300 0.00980 0.00391 -0.00608 48 T17 0.08306 0.06832 -0.02049 0.00010 -0.00495 49 T18 -0.01845 -0.06486 0.06008 -0.01801 0.00685 50 T19 -0.06284 0.00680 -0.01425 0.00338 0.00412 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64172 0.70485 0.73326 0.78606 1 R2 -0.00409 0.00379 0.01704 0.05363 0.00163 2 R3 -0.10471 0.07107 0.51072 0.70284 -0.09218 3 R4 -0.00047 -0.00204 0.00124 0.00485 -0.00160 4 R5 -0.03042 0.00312 0.00198 0.00307 0.00738 5 R6 0.17109 -0.01115 0.03504 0.05547 -0.14080 6 R7 0.00164 0.00080 -0.00402 -0.00137 -0.00227 7 R8 -0.00202 0.02807 0.22043 -0.12963 -0.01490 8 R9 -0.10688 0.21953 -0.18820 0.10979 0.00829 9 R10 0.03174 -0.13659 0.20543 -0.21885 0.01424 10 R11 -0.00622 0.05678 0.09562 -0.00073 -0.00043 11 R13 -0.06334 0.05697 -0.00324 -0.00970 0.24238 12 R14 0.02207 -0.16728 -0.00012 0.01392 0.05995 13 R15 -0.02617 -0.00378 -0.00695 -0.01018 -0.00395 14 R16 0.35672 0.04066 0.00341 0.01973 0.03731 15 R17 -0.15717 -0.52997 0.00024 0.03284 -0.04455 16 R18 0.04057 -0.45800 0.01698 0.04778 0.22209 17 R19 -0.03456 -0.55711 0.01861 0.03520 -0.08110 18 A3 0.00197 -0.03375 0.09068 0.21437 -0.03320 19 A4 -0.01270 -0.00279 0.02542 0.04503 -0.00937 20 A5 0.01999 0.00065 0.02613 0.05745 0.00328 21 A6 0.07500 -0.00098 0.16074 0.22843 -0.04154 22 A7 -0.03885 0.01781 0.11152 0.15300 0.02171 23 A8 -0.01029 0.00783 0.07378 -0.03079 -0.00810 24 A9 0.00928 -0.00968 0.44786 -0.23185 -0.00812 25 A10 0.05232 -0.09140 -0.32341 0.28873 -0.00272 26 A11 0.01285 -0.02771 -0.38598 0.26534 -0.00190 27 A12 0.00641 0.01998 -0.20158 0.17367 -0.00423 28 A13 0.52291 -0.02087 -0.02613 -0.03274 -0.49596 29 A14 -0.01299 -0.01919 -0.00717 -0.01715 -0.43054 30 A15 0.34733 -0.00183 0.03448 0.03513 -0.02485 31 A16 0.04472 0.02611 0.00128 0.00535 0.10995 32 A17 -0.04859 -0.15953 -0.02863 -0.01267 -0.07983 33 A18 0.01742 -0.14314 -0.00985 0.00348 0.01060 34 A19 -0.04194 -0.14657 -0.00874 0.01133 -0.07974 35 T4 0.01736 -0.00920 -0.04951 -0.06697 -0.00426 36 T5 -0.01601 0.01094 0.05475 0.06553 -0.00319 37 T6 -0.04204 -0.01247 0.03499 0.07288 -0.07274 38 T7 0.00599 -0.00428 -0.01939 -0.03418 0.00756 39 T8 -0.00448 0.01089 0.12704 -0.09098 -0.00340 40 T9 -0.00224 -0.00024 0.02064 -0.02010 0.00074 41 T10 -0.00091 0.00389 0.01813 -0.01868 0.00158 42 T11 0.00495 -0.00937 -0.14393 0.11533 -0.00349 43 T12 0.00101 0.00191 -0.00369 0.00042 0.00098 44 T13 -0.49669 0.05376 -0.05923 -0.08911 -0.41542 45 T14 0.11878 0.02298 0.04771 0.05529 0.41496 46 T15 0.33002 -0.07533 0.00439 0.01888 -0.02643 47 T16 -0.03971 -0.00212 -0.00501 -0.01445 0.00921 48 T17 -0.00472 0.01323 -0.00455 -0.01321 -0.14801 49 T18 0.03373 -0.00471 -0.00139 0.00159 0.01498 50 T19 0.00107 -0.00900 0.00737 0.01148 0.12630 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98312 1.14358 1 R2 0.04134 0.00272 0.00199 0.00146 0.01859 2 R3 0.07612 -0.00496 0.00417 0.01876 0.02690 3 R4 0.00132 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01121 -0.02055 0.00250 -0.00111 0.00385 6 R7 0.00098 -0.00078 0.00321 -0.00355 0.00057 7 R8 -0.14994 -0.00653 -0.00236 0.00783 -0.09576 8 R9 0.22222 0.00589 0.00450 -0.02422 -0.43138 9 R10 0.75546 0.00116 0.00710 -0.00418 -0.43411 10 R11 -0.20508 0.00190 -0.00112 -0.01127 -0.17103 11 R13 -0.01475 0.02889 -0.00243 0.02450 0.00555 12 R14 -0.00638 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00029 -0.00389 -0.00218 -0.00023 14 R16 0.00481 0.00554 -0.00039 -0.00048 0.00210 15 R17 -0.02315 0.03583 -0.23552 -0.16356 0.01360 16 R18 -0.02776 -0.16131 0.03614 -0.14829 0.01238 17 R19 -0.03122 0.15878 0.14750 -0.19110 0.01293 18 A3 0.10741 0.00161 0.00464 0.01010 0.04003 19 A4 0.01383 -0.00165 -0.00002 0.00357 0.00390 20 A5 0.01608 0.00074 -0.00024 0.00137 0.00420 21 A6 0.03110 -0.00905 0.00672 0.00517 0.00789 22 A7 0.01933 0.00377 0.00221 0.00308 0.00445 23 A8 -0.02191 -0.00189 -0.00100 0.00375 -0.00065 24 A9 -0.37088 -0.00075 -0.00439 -0.01594 -0.42593 25 A10 -0.28017 0.00588 -0.00282 -0.03653 -0.61200 26 A11 0.17169 0.00170 0.00276 -0.00145 0.03236 27 A12 -0.19339 0.00120 -0.00148 -0.00964 -0.15665 28 A13 0.00719 -0.09651 0.01615 -0.06357 0.00362 29 A14 0.00115 -0.09874 0.00198 -0.01178 -0.00317 30 A15 0.00369 0.00074 0.00119 -0.00228 0.00015 31 A16 -0.00390 0.01645 -0.00272 0.01556 0.00823 32 A17 -0.01936 -0.11380 0.32395 0.51032 -0.02291 33 A18 -0.01766 0.27054 -0.04448 0.57417 -0.02347 34 A19 -0.01287 -0.25435 -0.12843 0.53735 -0.02443 35 T4 -0.00579 -0.00062 -0.00046 -0.00245 -0.00170 36 T5 0.00423 -0.00019 -0.00062 -0.00006 0.00056 37 T6 0.01988 -0.00963 0.00209 0.00061 0.00723 38 T7 -0.00980 0.00216 0.00002 0.00025 -0.00360 39 T8 -0.04803 -0.00149 0.00003 0.00040 -0.00775 40 T9 -0.00740 0.00002 0.00026 -0.00097 -0.00236 41 T10 -0.00558 -0.00009 0.00063 0.00059 -0.00055 42 T11 0.06549 0.00056 0.00021 0.00111 0.01201 43 T12 0.00040 0.00006 0.00007 0.00052 -0.00004 44 T13 -0.01071 -0.09822 0.01277 -0.06737 -0.00417 45 T14 -0.00016 0.09407 -0.01542 0.05160 0.00022 46 T15 0.00596 -0.00176 0.00281 0.01108 0.00131 47 T16 -0.00643 0.00112 -0.00081 -0.00072 -0.00646 48 T17 -0.00198 0.69508 0.16389 0.01612 0.00328 49 T18 0.00590 -0.21507 -0.69990 0.05666 -0.00458 50 T19 -0.00564 -0.47719 0.52953 -0.06832 0.00121 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000001 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000021 STEP TAKEN. STEPSIZE IS 0.003203 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.964063 -0.000028 -0.000423 3.963640 2 2.559406 -0.000006 0.000006 2.559412 3 2.025557 0.000001 -0.000010 2.025547 4 2.020962 -0.000002 0.000000 2.020962 5 2.849438 -0.000020 0.000006 2.849444 6 2.027966 0.000002 0.000003 2.027969 7 3.596235 0.000004 0.000127 3.596363 8 2.413499 0.000000 -0.000030 2.413469 9 2.373924 -0.000003 0.000028 2.373953 10 1.952982 -0.000030 0.000139 1.953121 11 2.659415 -0.000002 0.000006 2.659421 12 2.856544 -0.000001 0.000021 2.856565 13 2.044070 0.000000 0.000004 2.044074 14 1.802962 0.000004 -0.000006 1.802955 15 2.564231 0.000012 -0.000020 2.564211 16 2.588428 0.000014 -0.000026 2.588402 17 2.558418 0.000011 -0.000017 2.558401 18 1.174046 -0.000081 0.000314 1.174360 19 1.877969 -0.000010 -0.000183 1.877787 20 1.713575 -0.000001 -0.000053 1.713523 21 2.143623 -0.000025 0.000015 2.143639 22 2.103494 -0.000003 0.000000 2.103494 23 2.822889 0.000055 -0.000489 2.822401 24 1.776429 -0.000001 -0.000038 1.776392 25 2.118446 -0.000002 -0.000021 2.118425 26 1.683148 -0.000046 0.000800 1.683948 27 2.062790 -0.000001 0.000040 2.062831 28 1.960001 -0.000039 0.000060 1.960061 29 1.940372 -0.000001 -0.000041 1.940331 30 1.899445 -0.000002 0.000042 1.899487 31 1.975510 0.000000 0.000028 1.975538 32 1.965866 -0.000003 -0.000003 1.965863 33 1.906859 -0.000003 0.000009 1.906868 34 1.955784 -0.000002 -0.000008 1.955776 35 -2.040474 0.000000 -0.000110 -2.040584 36 2.096917 -0.000002 0.000015 2.096932 37 1.497801 -0.000073 0.000279 1.498081 38 -1.743838 0.000000 0.000092 -1.743747 39 3.171139 -0.000082 0.000684 3.171823 40 -1.419905 -0.000079 -0.002121 -1.422026 41 -0.007277 -0.000079 0.000439 -0.006838 42 1.790807 0.000089 -0.001813 1.788994 43 3.135199 -0.000016 0.000469 3.135668 44 -0.307578 -0.000029 0.000317 -0.307262 45 1.760949 0.000002 0.000280 1.761228 46 -2.473802 0.000003 0.000243 -2.473558 47 -1.316426 0.000000 -0.000100 -1.316526 48 -1.086618 0.000001 0.000042 -1.086576 49 0.989302 -0.000001 0.000052 0.989354 50 3.062135 -0.000001 0.000051 3.062187 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000089 0.000450 YES RMS FORCE 0.000032 0.000300 YES MAXIMUM DISPLACEMENT 0.002121 0.001800 NO RMS DISPLACEMENT 0.000453 0.001200 YES PREDICTED CHANGE IN ENERGY 0.000000 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097468( 1) 3 3 C 1 1.354383( 2) 2 67.286( 19) 4 4 H 1 1.071874( 3) 2 107.589( 20) 3 -116.917( 36) 0 5 5 H 1 1.069447( 4) 2 98.178( 21) 3 120.145( 37) 0 6 6 C 3 1.507861( 5) 1 122.821( 22) 2 85.834( 38) 0 7 7 H 3 1.073155( 6) 1 120.521( 23) 2 -99.909( 39) 0 8 8 O 2 1.903113( 7) 1 161.712( 24) 3 181.732( 40) 0 9 9 C 8 1.277153( 8) 2 101.780( 25) 1 -81.476( 41) 0 10 10 O 9 1.256242( 9) 8 121.377( 26) 2 -0.392( 42) 0 11 11 H 2 1.033547( 10) 1 96.483( 27) 3 102.502( 43) 0 12 12 H 9 1.089950( 11) 8 118.191( 28) 2 179.661( 44) 0 13 13 O 6 1.407305( 12) 3 112.303( 29) 1 -17.605( 45) 0 14 14 C 6 1.511629( 13) 3 111.173( 30) 1 100.911( 46) 0 15 15 H 6 1.081678( 14) 3 108.833( 31) 1 -141.724( 47) 0 16 16 H 13 0.954083( 15) 6 113.190( 32) 3 -75.431( 48) 0 17 17 F 14 1.356922( 16) 6 112.636( 33) 3 -62.256( 49) 0 18 18 F 14 1.369724( 17) 6 109.256( 34) 3 56.686( 50) 0 19 19 F 14 1.353848( 18) 6 112.058( 35) 3 175.450( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097468 3 6 1.249341 0.000000 0.522972 4 1 -0.462548 0.911068 -0.323911 5 1 -0.531611 -0.915405 -0.152121 6 6 1.967702 -1.263803 0.923477 7 1 1.813513 0.910667 0.586668 8 8 -0.596923 -0.018050 3.904454 9 6 -0.891950 1.210038 4.093863 10 8 -0.744226 2.065747 3.186073 11 1 -0.222302 1.002588 2.214166 12 1 -1.277727 1.502222 5.070487 13 8 1.089577 -2.353728 1.070003 14 6 2.971731 -1.677728 -0.128004 15 1 2.525064 -1.075911 1.831261 16 1 0.576428 -2.317377 1.873514 17 9 2.391279 -1.962155 -1.321074 18 9 3.851517 -0.649932 -0.341909 19 9 3.696664 -2.754327 0.257106 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097468 0.000000 3 C 1.354383 2.009948 0.000000 4 H 1.071874 2.628130 2.116085 0.000000 5 H 1.069447 2.486207 2.113174 1.835833 0.000000 6 C 2.514331 2.616735 1.507861 3.491726 2.743147 7 H 2.112421 2.529953 1.073155 2.451450 3.062671 8 O 3.949861 1.903113 3.852718 4.331326 4.155154 9 C 4.361133 2.499072 4.335964 4.448650 4.761904 10 O 3.869398 2.450764 3.915830 3.705754 4.480626 11 H 2.440724 1.033547 2.455820 2.551064 3.061647 12 H 5.440506 3.567647 5.415038 5.487578 5.803210 13 O 2.805730 2.789784 2.421735 3.874400 2.488093 14 C 3.415017 4.074148 2.491018 4.305173 3.585404 15 H 3.299552 2.757607 2.120536 4.185531 3.647303 16 H 3.035220 2.398471 2.765323 4.041164 2.701198 17 F 3.363555 4.610281 2.924821 4.170619 3.317441 18 F 3.920905 4.605122 2.818111 4.587832 4.395259 19 F 4.617115 4.963726 3.694103 5.574204 4.628975 6 7 8 9 10 6 C 0.000000 7 H 2.205796 0.000000 8 O 4.124975 4.204809 0.000000 9 C 4.934455 4.439546 1.277153 0.000000 10 O 4.853843 3.825329 2.209068 1.256242 0.000000 11 H 3.405660 2.608015 2.009755 2.006171 1.532095 12 H 5.948226 5.478169 2.033312 1.089950 2.037941 13 O 1.407305 3.378457 4.041507 5.076476 5.231859 14 C 1.511629 2.924383 5.634761 6.410256 6.229370 15 H 1.081678 2.449859 3.894098 4.692645 4.732207 16 H 1.987016 3.688716 3.284565 4.419134 4.762218 17 F 2.388540 3.496626 6.325743 7.082650 6.809534 18 F 2.350915 2.729686 6.182191 6.755445 6.398627 19 F 2.378030 4.133649 6.263006 7.175812 7.178682 11 12 13 14 15 11 H 0.000000 12 H 3.085795 0.000000 13 O 3.780872 6.039566 0.000000 14 C 4.782437 7.429286 2.331244 0.000000 15 H 3.466236 5.621439 2.067112 2.097716 0.000000 16 H 3.431644 5.314872 0.954083 3.186331 2.310889 17 F 5.302681 8.143437 2.750455 1.356922 3.277276 18 F 5.085306 7.761117 3.539029 1.369724 2.581395 19 F 5.770857 8.125972 2.760106 1.353848 2.582188 16 17 18 19 16 H 0.000000 17 F 3.691241 0.000000 18 F 4.291233 2.193852 0.000000 19 F 3.541127 2.195955 2.193462 0.000000 Interatomic angles: O2-C1-C3= 67.2859 O2-C1-H4=107.5892 C3-C1-H4=120.9807 O2-C1-H5= 98.1776 C3-C1-H5=120.8946 H4-C1-H5=118.0377 C1-C3-C6=122.8215 C1-C3-H7=120.5213 C6-C3-H7=116.4245 C1-O2-O8=161.7116 O2-O8-C9=101.7798 O8-C9-O10=121.3768 C1-O2-H11= 96.4831 O8-O2-H11= 80.4755 O8-C9-H12=118.1915 O10-C9-H12=120.4317 C3-C6-O13=112.3032 C3-C6-C14=111.1728 O13-C6-C14=105.95 C3-C6-H15=108.8326 O13-C6-H15=111.6336 C14-C6-H15=106.8032 C6-O13-H16=113.19 C6-C14-F17=112.6356 C6-C14-F18=109.2555 F17-C14-F18=107.1419 C6-C14-F19=112.0577 F17-C14-F19=108.2085 F18-C14-F19=107.2891 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0022978 0.3846913 0.3718052 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0300411806 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.403D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 7.77D-15 for orbital 122. Alpha deviation from orthogonality is 6.97D-15 for orbitals 119 116. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678305149 A.U. AFTER 12 CYCLES CONVG = 0.7377D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906276364163D+02 PE=-3.424972946775D+03 EE= 1.067636964029D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18295 KCalc= 0 KAssym= 195702 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001383 0.000000497 0.000000942 2 8 0.000013822 -0.000028742 -0.000005792 3 6 0.000001609 0.000001394 -0.000004945 4 1 -0.000000967 -0.000000172 0.000000017 5 1 0.000000335 0.000000269 0.000000281 6 6 -0.000001460 0.000001673 0.000000951 7 1 -0.000000001 0.000000251 0.000000232 8 8 -0.000000687 0.000007558 0.000003776 9 6 -0.003123290 0.002352534 0.007902955 10 8 0.000011141 0.000005884 -0.000004400 11 1 -0.000018330 0.000020147 0.000005434 12 1 0.003119302 -0.002363898 -0.007901983 13 8 -0.000002123 0.000002235 0.000002055 14 6 0.000001678 0.000000985 -0.000001599 15 1 0.000000026 0.000000089 0.000000277 16 1 -0.000001067 -0.000000477 0.000000019 17 9 0.000001061 0.000000231 0.000002091 18 9 -0.000001469 -0.000001982 0.000000234 19 9 -0.000000963 0.000001524 -0.000000543 ------------------------------------------------------------------- MAX 0.007902955 RMS 0.001651727 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000000( 1) 3 C 1 -0.000003( 2) 2 -0.000008( 19) 4 H 1 0.000000( 3) 2 0.000000( 20) 3 -0.000002( 36) 0 5 H 1 0.000000( 4) 2 0.000000( 21) 3 0.000000( 37) 0 6 C 3 -0.000005( 5) 1 -0.000005( 22) 2 -0.000019( 38) 0 7 H 3 0.000000( 6) 1 0.000000( 23) 2 0.000000( 39) 0 8 O 2 -0.000002( 7) 1 0.000002( 24) 3 -0.000031( 40) 0 9 C 8 -0.000007( 8) 2 -0.000016( 25) 1 -0.000026( 41) 0 10 O 9 0.000008( 9) 8 -0.000006( 26) 2 -0.000020( 42) 0 11 H 2 0.000024( 10) 1 0.000005( 27) 3 0.000026( 43) 0 12 H 9 -0.008818( 11) 8 0.000001( 28) 2 -0.000003( 44) 0 13 O 6 0.000001( 12) 3 -0.000008( 29) 1 -0.000005( 45) 0 14 C 6 0.000000( 13) 3 -0.000001( 30) 1 0.000001( 46) 0 15 H 6 0.000000( 14) 3 0.000000( 31) 1 0.000000( 47) 0 16 H 13 0.000001( 15) 6 0.000002( 32) 3 0.000001( 48) 0 17 F 14 -0.000002( 16) 6 0.000000( 33) 3 -0.000001( 49) 0 18 F 14 -0.000002( 17) 6 0.000001( 34) 3 0.000000( 50) 0 19 F 14 -0.000002( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008818128 RMS 0.001234820 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 9 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15016 -0.00151 0.00656 0.00890 0.01514 1 R2 -0.51739 0.06369 0.08382 -0.08529 0.01542 2 R3 0.10163 0.00328 0.00211 -0.00276 -0.00223 3 R4 -0.00422 0.00093 -0.00012 -0.00136 -0.00003 4 R5 -0.00097 0.00101 0.00290 0.00027 -0.00101 5 R6 0.00662 0.00116 0.01092 -0.00074 0.00148 6 R7 -0.00333 -0.00198 -0.00118 0.00210 0.00333 7 R8 0.63633 0.02846 -0.00975 0.00210 -0.00001 8 R9 -0.11695 -0.00126 0.00122 0.00242 -0.00067 9 R10 0.10710 -0.00057 -0.00064 -0.00413 0.00177 10 R11 0.15722 -0.01538 0.00485 -0.04524 0.00675 11 R13 -0.01295 0.00034 -0.00115 0.00053 0.00779 12 R14 -0.00193 0.00016 0.00174 0.00182 0.00068 13 R15 -0.00500 -0.00078 0.00028 0.00063 -0.00388 14 R16 0.00682 -0.00106 0.00443 -0.00083 -0.00013 15 R17 0.00638 0.00060 0.00218 -0.00377 0.01114 16 R18 0.00190 0.00077 0.00065 -0.00665 0.00283 17 R19 -0.00634 -0.00010 -0.00117 -0.00358 -0.01033 18 A3 -0.32213 -0.05732 -0.05946 0.06409 -0.00364 19 A4 0.05491 -0.00150 -0.00867 -0.07397 0.00091 20 A5 0.10244 0.04935 0.02195 0.01632 0.00322 21 A6 -0.00936 0.00577 -0.00368 -0.00149 0.00375 22 A7 -0.01162 -0.00235 -0.00424 -0.00014 -0.00408 23 A8 -0.04985 -0.03479 -0.02306 0.05853 -0.00767 24 A9 -0.18632 -0.00115 -0.00236 0.01843 -0.00262 25 A10 -0.04782 0.00196 -0.00155 0.00065 -0.00049 26 A11 0.26710 -0.20751 0.00255 0.01249 -0.00105 27 A12 0.10713 -0.00026 -0.00010 -0.00606 0.00106 28 A13 -0.02181 0.00206 0.00890 -0.00023 -0.03426 29 A14 -0.00320 -0.00260 -0.00920 -0.00255 -0.02310 30 A15 -0.02741 -0.00274 0.01317 0.00923 0.03706 31 A16 -0.00692 -0.00042 -0.00746 0.00444 0.00092 32 A17 -0.01172 -0.00020 -0.00214 -0.00193 -0.00510 33 A18 -0.00593 0.00029 -0.00136 -0.00069 -0.02127 34 A19 0.00223 -0.00085 0.00464 -0.00083 0.02467 35 T4 0.04172 0.01114 0.00034 -0.03370 0.00559 36 T5 -0.04373 -0.01594 -0.00441 -0.00963 0.00240 37 T6 0.08290 0.06549 0.11260 0.04272 0.01016 38 T7 -0.04562 0.02039 -0.00991 0.06132 0.00068 39 T8 -0.05538 -0.18489 0.07468 -0.75307 0.02813 40 T9 -0.01454 0.81929 -0.04052 0.18768 -0.00513 41 T10 0.00537 -0.01119 0.00079 -0.03644 -0.00057 42 T11 0.08365 0.47953 0.02355 -0.59658 0.02351 43 T12 0.00102 -0.00728 0.00107 -0.03308 -0.00081 44 T13 -0.03470 -0.02648 -0.47312 -0.03456 0.02165 45 T14 -0.02122 -0.02881 -0.49441 -0.04142 -0.02660 46 T15 -0.00849 -0.02771 -0.49488 -0.04214 0.00903 47 T16 -0.02746 -0.04315 0.50376 0.05399 -0.02511 48 T17 0.00841 -0.00310 0.00601 0.02188 0.58666 49 T18 -0.00758 -0.00327 0.00263 0.02263 0.56208 50 T19 0.00343 -0.00274 0.00496 0.02374 0.57583 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02348 0.05547 0.05845 0.09008 1 R2 0.21646 0.10247 0.48045 0.56851 0.04345 2 R3 -0.00064 -0.00055 0.01609 0.01322 0.01993 3 R4 -0.00003 -0.00036 0.00080 -0.00201 0.00064 4 R5 0.00055 -0.00015 0.00156 0.00426 -0.00216 5 R6 -0.00391 -0.00211 0.01348 -0.01434 -0.00162 6 R7 -0.00051 0.00071 0.00272 -0.00074 -0.00116 7 R8 0.02702 0.00156 0.19312 0.18656 -0.00171 8 R9 -0.00238 0.00041 -0.01491 -0.02390 -0.00903 9 R10 0.00364 -0.00014 0.01688 0.02641 0.00844 10 R11 -0.00385 -0.00300 0.05524 0.08514 0.00645 11 R13 0.00640 0.00344 -0.00530 0.01500 0.00998 12 R14 0.00624 0.00702 -0.00338 -0.02045 -0.00491 13 R15 -0.00350 -0.00257 -0.00092 -0.00075 0.00065 14 R16 -0.00764 -0.00569 0.00244 0.00351 -0.00208 15 R17 0.00214 -0.00114 0.00961 0.00808 -0.00170 16 R18 0.00308 -0.00080 0.01158 0.00142 -0.00435 17 R19 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-0.16925 0.32174 0.08923 38 T7 0.01451 -0.03612 -0.56725 0.30729 -0.19997 39 T8 -0.15246 0.16498 -0.11326 -0.01298 -0.05759 40 T9 -0.16293 0.07679 0.03380 -0.07445 -0.05088 41 T10 0.38965 -0.49186 -0.00588 -0.05530 0.04329 42 T11 0.05130 -0.16474 -0.06998 -0.03318 -0.06580 43 T12 0.42304 -0.54527 -0.00702 -0.09581 0.05665 44 T13 -0.16271 -0.13767 0.02997 0.08765 0.02313 45 T14 -0.20354 -0.17555 0.05134 0.15110 0.02943 46 T15 -0.19771 -0.17271 0.04537 0.18138 0.04013 47 T16 -0.63158 -0.52949 0.09037 0.19500 0.02209 48 T17 -0.01592 -0.01510 0.00528 -0.00265 -0.00472 49 T18 -0.00866 -0.00857 -0.00142 -0.00673 -0.00173 50 T19 -0.01072 -0.00995 -0.00047 -0.00243 -0.00254 11 12 13 14 15 EIGENVALUES -- 0.13422 0.14375 0.15724 0.17709 0.18314 1 R2 0.20004 0.16458 0.01110 0.00901 0.03798 2 R3 -0.02975 -0.01536 0.03517 0.00702 0.00356 3 R4 -0.02802 0.02425 -0.00821 -0.00808 0.03336 4 R5 0.02929 -0.02154 0.00613 0.00229 -0.03076 5 R6 0.08408 -0.04421 0.03462 -0.03766 0.30430 6 R7 -0.00195 0.00441 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-0.09260 -0.92138 -0.01527 15 R17 -0.25030 -0.21155 0.45169 -0.15288 0.14251 16 R18 0.65063 -0.33841 -0.12277 0.06440 0.13904 17 R19 -0.30930 0.40942 -0.43209 -0.02364 0.14826 18 A3 0.02316 0.02020 0.03525 -0.00407 -0.13492 19 A4 0.00288 0.00299 -0.00525 -0.00557 -0.02098 20 A5 -0.00825 0.00457 0.01246 0.00606 -0.01726 21 A6 0.09341 0.22478 -0.01069 0.01613 -0.00001 22 A7 0.08070 0.20312 0.02598 -0.02303 -0.01779 23 A8 -0.00597 -0.01091 -0.00837 -0.00206 0.01292 24 A9 0.00848 0.00456 0.01571 -0.00692 -0.03760 25 A10 -0.01343 -0.01726 0.00143 0.02479 -0.37663 26 A11 0.00131 0.00191 -0.00205 0.01193 -0.12204 27 A12 -0.00173 0.00555 -0.00094 0.00615 -0.02027 28 A13 -0.12786 -0.27621 0.00259 0.17649 0.09670 29 A14 0.11215 -0.07195 -0.33666 0.00299 -0.00827 30 A15 0.01858 0.03540 -0.11344 0.14943 0.05834 31 A16 -0.11913 -0.11258 -0.05965 -0.05731 0.00431 32 A17 -0.11258 -0.05595 0.27160 -0.06668 0.04478 33 A18 0.22819 -0.16273 -0.08194 0.02829 0.05001 34 A19 -0.10907 0.18497 -0.20719 -0.01864 0.03424 35 T4 0.01257 0.01117 0.00279 0.00470 -0.00972 36 T5 -0.01537 -0.01445 0.00075 -0.00899 0.00652 37 T6 0.03589 -0.00478 -0.02557 -0.01558 -0.02054 38 T7 -0.00441 -0.01506 -0.00103 0.00279 0.01610 39 T8 -0.00545 -0.00689 0.00092 -0.00151 0.03674 40 T9 -0.00473 -0.00465 0.00138 -0.00109 0.00823 41 T10 -0.00433 -0.00349 0.00344 -0.00046 0.00935 42 T11 0.00410 0.00764 -0.00386 0.00419 -0.05570 43 T12 0.00081 0.00164 0.00043 0.00021 -0.00130 44 T13 0.11003 -0.14217 -0.11911 -0.18547 -0.08473 45 T14 -0.06181 -0.01912 -0.27566 0.09690 0.00923 46 T15 -0.03733 0.14074 0.37297 0.07427 0.07493 47 T16 0.00415 -0.00294 -0.00978 -0.00391 -0.00615 48 T17 0.08303 -0.06839 0.02048 -0.00010 -0.00492 49 T18 -0.01840 0.06487 -0.06007 0.01802 0.00689 50 T19 -0.06282 -0.00682 0.01424 -0.00338 0.00420 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70497 0.73325 0.78619 1 R2 0.00414 0.00388 0.01622 -0.05374 0.00202 2 R3 0.10480 0.07100 0.50938 -0.70350 -0.09318 3 R4 0.00047 -0.00204 0.00119 -0.00485 -0.00158 4 R5 0.03042 0.00313 0.00200 -0.00308 0.00736 5 R6 -0.17113 -0.01115 0.03494 -0.05549 -0.14101 6 R7 -0.00164 0.00080 -0.00405 0.00138 -0.00225 7 R8 0.00200 0.02795 0.22087 0.12941 -0.01523 8 R9 0.10619 0.22012 -0.18814 -0.10976 0.00816 9 R10 -0.03150 -0.13679 0.20585 0.21842 0.01322 10 R11 0.00627 0.05653 0.09564 0.00089 -0.00020 11 R13 0.06329 0.05697 -0.00257 0.00962 0.24225 12 R14 -0.02210 -0.16726 -0.00001 -0.01397 0.05989 13 R15 0.02617 -0.00378 -0.00695 0.01020 -0.00393 14 R16 -0.35671 0.04065 0.00341 -0.01975 0.03732 15 R17 0.15712 -0.52988 -0.00014 -0.03290 -0.04450 16 R18 -0.04068 -0.45789 0.01719 -0.04798 0.22205 17 R19 0.03452 -0.55706 0.01813 -0.03525 -0.08103 18 A3 -0.00189 -0.03396 0.09143 -0.21442 -0.03420 19 A4 0.01271 -0.00275 0.02509 -0.04510 -0.00928 20 A5 -0.01998 0.00065 0.02601 -0.05750 0.00323 21 A6 -0.07500 -0.00101 0.16057 -0.22866 -0.04205 22 A7 0.03887 0.01779 0.11134 -0.15316 0.02147 23 A8 0.01032 0.00799 0.07261 0.03058 -0.00744 24 A9 -0.00910 -0.00996 0.44785 0.23140 -0.00816 25 A10 -0.05210 -0.09146 -0.32394 -0.28818 -0.00189 26 A11 -0.01289 -0.02786 -0.38439 -0.26468 -0.00275 27 A12 -0.00646 0.02006 -0.20170 -0.17335 -0.00384 28 A13 -0.52297 -0.02090 -0.02661 0.03294 -0.49606 29 A14 0.01304 -0.01920 -0.00810 0.01732 -0.43034 30 A15 -0.34736 -0.00186 0.03449 -0.03516 -0.02496 31 A16 -0.04474 0.02610 0.00156 -0.00538 0.10989 32 A17 0.04858 -0.15949 -0.02888 0.01270 -0.07972 33 A18 -0.01747 -0.14309 -0.00976 -0.00352 0.01049 34 A19 0.04193 -0.14654 -0.00904 -0.01133 -0.07966 35 T4 -0.01738 -0.00916 -0.04954 0.06700 -0.00409 36 T5 0.01602 0.01093 0.05462 -0.06559 -0.00329 37 T6 0.04199 -0.01253 0.03585 -0.07291 -0.07358 38 T7 -0.00601 -0.00430 -0.01918 0.03422 0.00752 39 T8 0.00433 0.01073 0.12932 0.09083 -0.00500 40 T9 0.00217 0.00054 0.01724 0.01943 0.00271 41 T10 0.00077 0.00382 0.01983 0.01863 0.00043 42 T11 -0.00477 -0.00882 -0.14845 -0.11544 -0.00055 43 T12 -0.00101 0.00175 -0.00278 -0.00030 0.00041 44 T13 0.49675 0.05365 -0.05922 0.08942 -0.41564 45 T14 -0.11885 0.02290 0.04907 -0.05545 0.41438 46 T15 -0.33005 -0.07541 0.00476 -0.01883 -0.02673 47 T16 0.03972 -0.00209 -0.00518 0.01444 0.00936 48 T17 0.00472 0.01322 -0.00461 0.01326 -0.14818 49 T18 -0.03373 -0.00473 -0.00127 -0.00158 0.01492 50 T19 -0.00107 -0.00901 0.00759 -0.01152 0.12634 46 47 48 49 50 EIGENVALUES -- 0.83843 0.90337 0.91618 0.98311 1.14359 1 R2 0.04178 0.00280 0.00197 0.00156 0.01878 2 R3 0.07577 -0.00501 0.00418 0.01874 0.02687 3 R4 0.00133 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00069 5 R6 0.01097 -0.02060 0.00251 -0.00113 0.00382 6 R7 0.00098 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15014 -0.00661 -0.00234 0.00780 -0.09584 8 R9 0.22230 0.00595 0.00449 -0.02422 -0.43136 9 R10 0.75547 0.00129 0.00707 -0.00422 -0.43411 10 R11 -0.20531 0.00188 -0.00112 -0.01132 -0.17109 11 R13 -0.01455 0.02891 -0.00244 0.02451 0.00555 12 R14 -0.00633 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00170 0.00029 -0.00389 -0.00219 -0.00023 14 R16 0.00487 0.00555 -0.00040 -0.00048 0.00211 15 R17 -0.02314 0.03581 -0.23552 -0.16355 0.01362 16 R18 -0.02745 -0.16128 0.03615 -0.14827 0.01240 17 R19 -0.03126 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10674 0.00152 0.00465 0.00997 0.03982 19 A4 0.01398 -0.00163 -0.00003 0.00361 0.00398 20 A5 0.01611 0.00075 -0.00024 0.00138 0.00422 21 A6 0.03089 -0.00909 0.00673 0.00515 0.00785 22 A7 0.01929 0.00376 0.00221 0.00308 0.00444 23 A8 -0.02124 -0.00180 -0.00101 0.00390 -0.00039 24 A9 -0.37087 -0.00084 -0.00437 -0.01591 -0.42593 25 A10 -0.28015 0.00589 -0.00282 -0.03653 -0.61199 26 A11 0.17064 0.00161 0.00277 -0.00170 0.03196 27 A12 -0.19345 0.00118 -0.00148 -0.00965 -0.15667 28 A13 0.00654 -0.09661 0.01618 -0.06361 0.00353 29 A14 0.00078 -0.09879 0.00200 -0.01179 -0.00317 30 A15 0.00360 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00383 0.01646 -0.00272 0.01556 0.00823 32 A17 -0.01935 -0.11381 0.32396 0.51032 -0.02292 33 A18 -0.01768 0.27051 -0.04449 0.57418 -0.02347 34 A19 -0.01286 -0.25438 -0.12840 0.53735 -0.02444 35 T4 -0.00566 -0.00060 -0.00046 -0.00242 -0.00165 36 T5 0.00419 -0.00019 -0.00062 -0.00007 0.00055 37 T6 0.01928 -0.00975 0.00211 0.00051 0.00703 38 T7 -0.00988 0.00215 0.00003 0.00022 -0.00364 39 T8 -0.04907 -0.00172 0.00007 0.00020 -0.00816 40 T9 -0.00508 0.00031 0.00023 -0.00042 -0.00141 41 T10 -0.00632 -0.00024 0.00066 0.00045 -0.00084 42 T11 0.06787 0.00098 0.00014 0.00162 0.01297 43 T12 -0.00016 -0.00002 0.00008 0.00039 -0.00027 44 T13 -0.01152 -0.09834 0.01280 -0.06748 -0.00437 45 T14 -0.00011 0.09407 -0.01543 0.05154 0.00011 46 T15 0.00565 -0.00181 0.00282 0.01102 0.00120 47 T16 -0.00630 0.00114 -0.00082 -0.00070 -0.00641 48 T17 -0.00231 0.69505 0.16385 0.01612 0.00326 49 T18 0.00587 -0.21512 -0.69988 0.05665 -0.00461 50 T19 -0.00546 -0.47714 0.52955 -0.06834 0.00118 HESSIAN DOES NOT HAVE THE DESIRED LOCAL STRUCTURE TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000000 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00150533 CALCULATED STEP TOO LARGE. STEP SCALED BY 0.001044 STEP TAKEN. STEPSIZE IS 0.300000 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.963640 0.000000 -0.019106 3.944533 2 2.559412 0.000003 -0.000985 2.558427 3 2.025547 0.000000 -0.000280 2.025267 4 2.020962 0.000000 -0.000303 2.020659 5 2.849444 0.000005 -0.000348 2.849096 6 2.027969 0.000000 0.000593 2.028562 7 3.596363 0.000002 -0.008539 3.587824 8 2.413469 0.000007 0.000379 2.413847 9 2.373953 -0.000008 0.000172 2.374125 10 1.953121 -0.000024 0.004614 1.957735 11 2.659421 -0.000001 -0.000102 2.659319 12 2.856565 0.000000 -0.000047 2.856517 13 2.044074 0.000000 0.000235 2.044310 14 1.802955 -0.000001 0.000317 1.803272 15 2.564211 0.000002 -0.000181 2.564030 16 2.588402 0.000002 -0.000230 2.588172 17 2.558401 0.000002 0.000031 2.558433 18 1.174360 0.000008 0.017197 1.191558 19 1.877787 0.000000 0.000449 1.878235 20 1.713523 0.000000 -0.014805 1.698718 21 2.143639 0.000005 -0.001730 2.141908 22 2.103494 0.000000 0.000706 2.104201 23 2.822401 -0.000002 0.010437 2.832837 24 1.776392 0.000016 0.000346 1.776738 25 2.118425 0.000006 -0.000589 2.117836 26 1.683948 -0.000005 0.062252 1.746200 27 2.062831 -0.000001 0.000077 2.062908 28 1.960061 0.000008 -0.000619 1.959442 29 1.940331 0.000001 0.000781 1.941112 30 1.899487 0.000000 0.000821 1.900308 31 1.975538 -0.000002 0.000126 1.975664 32 1.965863 0.000000 0.000061 1.965924 33 1.906868 -0.000001 -0.000087 1.906781 34 1.955776 0.000000 0.000255 1.956032 35 -2.040584 0.000002 -0.003343 -2.043927 36 2.096932 0.000000 0.004781 2.101713 37 1.498081 0.000019 -0.019648 1.478433 38 -1.743747 0.000000 -0.006117 -1.749864 39 3.171823 0.000031 0.055466 3.227288 40 -1.422026 0.000026 -0.245787 -1.667813 41 -0.006838 0.000020 0.003357 -0.003482 42 1.788994 -0.000026 -0.143858 1.645136 43 3.135668 0.000003 0.002183 3.137851 44 -0.307262 0.000005 0.007944 -0.299318 45 1.761228 -0.000001 0.008643 1.769871 46 -2.473558 0.000000 0.008314 -2.465244 47 -1.316526 -0.000001 0.012945 -1.303581 48 -1.086576 0.000001 0.000931 -1.085644 49 0.989354 0.000000 0.000981 0.990336 50 3.062187 0.000000 0.000821 3.063008 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000031 0.000450 YES RMS FORCE 0.000009 0.000300 YES MAXIMUM DISPLACEMENT 0.245787 0.001800 NO RMS DISPLACEMENT 0.042426 0.001200 NO PREDICTED CHANGE IN ENERGY -0.059513 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.087357( 1) 3 3 C 1 1.353862( 2) 2 68.271( 19) 4 4 H 1 1.071725( 3) 2 107.615( 20) 3 -117.108( 36) 0 5 5 H 1 1.069287( 4) 2 97.329( 21) 3 120.419( 37) 0 6 6 C 3 1.507677( 5) 1 122.722( 22) 2 84.708( 38) 0 7 7 H 3 1.073469( 6) 1 120.562( 23) 2 -100.260( 39) 0 8 8 O 2 1.898595( 7) 1 162.310( 24) 3 184.910( 40) 0 9 9 C 8 1.277353( 8) 2 101.800( 25) 1 -95.559( 41) 0 10 10 O 9 1.256333( 9) 8 121.343( 26) 2 -0.199( 42) 0 11 11 H 2 1.035989( 10) 1 100.050( 27) 3 94.259( 43) 0 12 12 H 9 1.089950( 11) 8 118.196( 28) 2 179.786( 44) 0 13 13 O 6 1.407251( 12) 3 112.268( 29) 1 -17.150( 45) 0 14 14 C 6 1.511604( 13) 3 111.218( 30) 1 101.406( 46) 0 15 15 H 6 1.081802( 14) 3 108.880( 31) 1 -141.248( 47) 0 16 16 H 13 0.954251( 15) 6 113.197( 32) 3 -74.690( 48) 0 17 17 F 14 1.356826( 16) 6 112.639( 33) 3 -62.203( 49) 0 18 18 F 14 1.369602( 17) 6 109.250( 34) 3 56.742( 50) 0 19 19 F 14 1.353864( 18) 6 112.072( 35) 3 175.497( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.087357 3 6 1.257665 0.000000 0.501218 4 1 -0.465461 0.909261 -0.324324 5 1 -0.536982 -0.914558 -0.136412 6 6 1.971448 -1.263002 0.911618 7 1 1.825658 0.909564 0.550350 8 8 -0.574815 -0.049380 3.896172 9 6 -0.645448 1.193617 4.181829 10 8 -0.358550 2.076110 3.334912 11 1 -0.075763 1.017275 2.268143 12 1 -0.963363 1.474010 5.185971 13 8 1.086855 -2.344118 1.082029 14 6 2.962579 -1.698686 -0.143269 15 1 2.539581 -1.067470 1.811222 16 1 0.574053 -2.287264 1.884772 17 9 2.369163 -1.994478 -1.327053 18 9 3.848097 -0.680741 -0.378756 19 9 3.683041 -2.775576 0.249403 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.087357 0.000000 3 C 1.353862 2.024243 0.000000 4 H 1.071725 2.619087 2.115996 0.000000 5 H 1.069287 2.463720 2.112758 1.834869 0.000000 6 C 2.512535 2.619952 1.507677 3.490674 2.740803 7 H 2.112633 2.553962 1.073469 2.452403 3.062863 8 O 3.938656 1.898595 3.858256 4.329381 4.124524 9 C 4.396478 2.495623 4.312013 4.518702 4.806597 10 O 3.944671 2.448506 3.866808 3.842262 4.585414 11 H 2.486978 1.035989 2.436166 2.623817 3.118748 12 H 5.476775 3.564011 5.390045 5.561492 5.849343 13 O 2.801237 2.772512 2.421034 3.869365 2.482959 14 C 3.418031 4.078983 2.491511 4.311105 3.586339 15 H 3.296891 2.768612 2.121064 4.183097 3.644434 16 H 3.018854 2.366887 2.759190 4.022247 2.684009 17 F 3.369265 4.609671 2.925054 4.179983 3.321074 18 F 3.926158 4.620928 2.819238 4.597592 4.397991 19 F 4.618529 4.964543 3.694547 5.578284 4.628264 6 7 8 9 10 6 C 0.000000 7 H 2.207219 0.000000 8 O 4.106568 4.228045 0.000000 9 C 4.855657 4.401668 1.277353 0.000000 10 O 4.738240 3.726308 2.208957 1.256333 0.000000 11 H 3.351254 2.564725 2.009300 2.004453 1.529410 12 H 5.862972 5.439321 2.033535 1.089950 2.038318 13 O 1.407251 3.378603 3.993290 5.012504 5.167503 14 C 1.511604 2.928595 5.616979 6.331646 6.113651 15 H 1.081802 2.451152 3.883682 4.569102 4.539040 16 H 1.987173 3.683328 3.220831 4.345134 4.691662 17 F 2.388489 3.500500 6.303371 7.042698 6.763432 18 F 2.350724 2.735429 6.183509 6.671139 6.251995 19 F 2.378225 4.137716 6.233811 7.067834 7.028064 11 12 13 14 15 11 H 0.000000 12 H 3.083854 0.000000 13 O 3.749335 5.968570 0.000000 14 C 4.735280 7.340287 2.331583 0.000000 15 H 3.375643 5.488047 2.066873 2.096997 0.000000 16 H 3.389575 5.235336 0.954251 3.188171 2.314435 17 F 5.289022 8.096642 2.751407 1.356826 3.276760 18 F 5.028520 7.665460 3.539093 1.369602 2.580267 19 F 5.708734 8.001109 2.760363 1.353864 2.581551 16 17 18 19 16 H 0.000000 17 F 3.691065 0.000000 18 F 4.292300 2.193722 0.000000 19 F 3.546645 2.195814 2.193207 0.000000 Interatomic angles: O2-C1-C3= 68.2712 O2-C1-H4=107.6149 C3-C1-H4=121.0298 O2-C1-H5= 97.3294 C3-C1-H5=120.9129 H4-C1-H5=117.9649 C1-C3-C6=122.7223 C1-C3-H7=120.5618 C6-C3-H7=116.5415 C1-O2-O8=162.3096 O2-O8-C9=101.7996 O8-C9-O10=121.3431 C1-O2-H11=100.0499 O8-O2-H11= 80.6273 O8-C9-H12=118.1959 O10-C9-H12=120.461 C3-C6-O13=112.2678 C3-C6-C14=111.2175 O13-C6-C14=105.9762 C3-C6-H15=108.8796 O13-C6-H15=111.6095 C14-C6-H15=106.7428 C6-O13-H16=113.1972 C6-C14-F17=112.6391 C6-C14-F18=109.2505 F17-C14-F18=107.1451 C6-C14-F19=112.0724 F17-C14-F19=108.203 F18-C14-F19=107.2771 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9410162 0.3901228 0.3797652 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 777.2792662667 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.419D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 8.44D-15 for orbital 122. Alpha deviation from orthogonality is 1.09D-14 for orbitals 112 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678131574 A.U. AFTER 19 CYCLES CONVG = 0.3845D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906287530250D+02 PE=-3.427479799278D+03 EE= 1.068893648413D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18317 KCalc= 0 KAssym= 195680 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000126891 0.000579908 -0.000327422 2 8 -0.001028005 0.000627021 0.000791736 3 6 -0.000186594 -0.000099580 0.000511780 4 1 0.000116072 -0.000004957 -0.000065680 5 1 -0.000035760 -0.000029944 -0.000047729 6 6 0.000151635 -0.000232948 -0.000158673 7 1 0.000005907 -0.000050979 -0.000029176 8 8 0.000117432 0.000105839 -0.000193253 9 6 -0.002339999 0.002831427 0.008319359 10 8 -0.001227964 -0.000243154 0.000035846 11 1 0.001452711 -0.000849546 -0.000388764 12 1 0.002748265 -0.002312480 -0.008159296 13 8 0.000254459 -0.000300637 -0.000159515 14 6 -0.000115798 -0.000092209 0.000059343 15 1 0.000032921 0.000006495 -0.000052302 16 1 0.000108786 0.000056680 -0.000050510 17 9 -0.000041269 -0.000015776 -0.000090481 18 9 0.000064720 0.000091665 -0.000018314 19 9 0.000049372 -0.000066825 0.000023052 ------------------------------------------------------------------- MAX 0.008319359 RMS 0.001727091 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000406( 1) 3 C 1 0.000314( 2) 2 0.001377( 19) 4 H 1 -0.000035( 3) 2 0.000162( 20) 3 0.000195( 36) 0 5 H 1 0.000050( 4) 2 0.000084( 21) 3 0.000031( 37) 0 6 C 3 0.000581( 5) 1 0.000729( 22) 2 0.002148( 38) 0 7 H 3 -0.000041( 6) 1 0.000037( 23) 2 -0.000066( 39) 0 8 O 2 0.000205( 7) 1 -0.000445( 24) 3 0.003258( 40) 0 9 C 8 0.000358( 8) 2 0.001147( 25) 1 0.003499( 41) 0 10 O 9 -0.000475( 9) 8 0.000241( 26) 2 0.002340( 42) 0 11 H 2 -0.001008( 10) 1 -0.000423( 27) 3 -0.002671( 43) 0 12 H 9 -0.008913( 11) 8 -0.000036( 28) 2 0.000286( 44) 0 13 O 6 -0.000066( 12) 3 0.000965( 29) 1 0.000591( 45) 0 14 C 6 0.000014( 13) 3 0.000083( 30) 1 -0.000212( 46) 0 15 H 6 -0.000025( 14) 3 0.000009( 31) 1 -0.000110( 47) 0 16 H 13 -0.000098( 15) 6 -0.000156( 32) 3 -0.000040( 48) 0 17 F 14 0.000100( 16) 6 0.000005( 33) 3 0.000016( 49) 0 18 F 14 0.000113( 17) 6 -0.000023( 34) 3 -0.000017( 50) 0 19 F 14 0.000086( 18) 6 0.000009( 35) 3 -0.000006( 51) 0 ------------------------------------------------------------------------ MAX 0.008913444 RMS 0.001579897 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 10 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15029 0.00242 0.00659 0.00894 0.01514 1 R2 0.51514 0.08276 0.09024 -0.09363 0.01571 2 R3 -0.10166 -0.00065 0.00204 -0.00278 -0.00223 3 R4 0.00419 0.00133 -0.00002 -0.00147 -0.00002 4 R5 0.00095 0.00058 0.00296 0.00017 -0.00101 5 R6 -0.00659 -0.00112 0.01086 -0.00087 0.00148 6 R7 0.00338 -0.00148 -0.00128 0.00225 0.00332 7 R8 -0.63679 0.01152 -0.00868 0.00126 0.00003 8 R9 0.11699 -0.00106 0.00114 0.00250 -0.00068 9 R10 -0.10710 0.00033 -0.00064 -0.00417 0.00178 10 R11 -0.15695 -0.00712 0.00377 -0.04498 0.00676 11 R13 0.01294 0.00068 -0.00109 0.00051 0.00779 12 R14 0.00194 -0.00098 0.00168 0.00188 0.00068 13 R15 0.00502 -0.00067 0.00023 0.00068 -0.00388 14 R16 -0.00680 -0.00116 0.00434 -0.00083 -0.00013 15 R17 -0.00639 0.00008 0.00215 -0.00383 0.01114 16 R18 -0.00191 -0.00001 0.00057 -0.00668 0.00283 17 R19 0.00634 0.00004 -0.00121 -0.00357 -0.01033 18 A3 0.32387 -0.05043 -0.06328 0.06939 -0.00383 19 A4 -0.05488 0.00425 -0.00910 -0.07453 0.00096 20 A5 -0.10380 0.03776 0.02540 0.01310 0.00331 21 A6 0.00929 0.00324 -0.00342 -0.00170 0.00376 22 A7 0.01167 -0.00043 -0.00430 -0.00002 -0.00408 23 A8 0.05063 -0.00467 -0.02274 0.05934 -0.00770 24 A9 0.18638 -0.00073 -0.00225 0.01863 -0.00263 25 A10 0.04780 -0.00021 -0.00158 0.00071 -0.00049 26 A11 -0.26076 -0.21800 -0.01594 0.02951 -0.00166 27 A12 -0.10711 0.00005 -0.00014 -0.00612 0.00106 28 A13 0.02186 -0.00229 0.00875 -0.00025 -0.03426 29 A14 0.00322 0.00154 -0.00912 -0.00253 -0.02310 30 A15 0.02749 -0.00500 0.01287 0.00945 0.03704 31 A16 0.00692 0.00038 -0.00742 0.00458 0.00091 32 A17 0.01172 0.00029 -0.00215 -0.00192 -0.00510 33 A18 0.00592 0.00023 -0.00136 -0.00068 -0.02127 34 A19 -0.00221 -0.00083 0.00458 -0.00085 0.02467 35 T4 -0.04201 0.00990 0.00083 -0.03464 0.00563 36 T5 0.04418 -0.01320 -0.00564 -0.00858 0.00237 37 T6 -0.08424 0.01958 0.11505 0.03944 0.01021 38 T7 0.04500 0.01835 -0.00775 0.06042 0.00069 39 T8 0.06154 -0.28217 0.04174 -0.73443 0.02769 40 T9 -0.00901 0.80366 0.03044 0.12599 -0.00298 41 T10 -0.00467 -0.02901 -0.00216 -0.03424 -0.00064 42 T11 -0.09827 0.45612 0.05566 -0.63455 0.02505 43 T12 -0.00061 -0.02588 -0.00161 -0.03105 -0.00089 44 T13 0.03551 0.01186 -0.47415 -0.02689 0.02154 45 T14 0.02204 0.01421 -0.49537 -0.03362 -0.02670 46 T15 0.00926 0.01669 -0.49564 -0.03451 0.00893 47 T16 0.02870 -0.06853 0.50060 0.04971 -0.02509 48 T17 -0.00831 -0.00322 0.00596 0.02220 0.58665 49 T18 0.00768 -0.00290 0.00259 0.02300 0.56206 50 T19 -0.00335 -0.00267 0.00497 0.02405 0.57582 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02349 0.05554 0.05845 0.09012 1 R2 0.21758 0.10346 -0.47571 0.56936 0.04448 2 R3 -0.00063 -0.00054 -0.01607 0.01326 0.01992 3 R4 -0.00001 -0.00035 -0.00076 -0.00201 0.00067 4 R5 0.00056 -0.00014 -0.00152 0.00426 -0.00214 5 R6 -0.00390 -0.00211 -0.01349 -0.01431 -0.00158 6 R7 -0.00053 0.00070 -0.00279 -0.00072 -0.00121 7 R8 0.02720 0.00171 -0.19220 0.18699 -0.00170 8 R9 -0.00240 0.00039 0.01476 -0.02392 -0.00909 9 R10 0.00365 -0.00012 -0.01674 0.02644 0.00850 10 R11 -0.00383 -0.00299 -0.05495 0.08527 0.00652 11 R13 0.00640 0.00345 0.00535 0.01499 0.00999 12 R14 0.00622 0.00702 0.00329 -0.02045 -0.00493 13 R15 -0.00351 -0.00258 0.00088 -0.00075 0.00063 14 R16 -0.00764 -0.00570 -0.00246 0.00352 -0.00210 15 R17 0.00216 -0.00113 -0.00956 0.00810 -0.00170 16 R18 0.00309 -0.00079 -0.01155 0.00144 -0.00435 17 R19 0.00765 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0.32125 0.08971 38 T7 0.01455 -0.03612 0.56918 0.30577 -0.19855 39 T8 -0.15459 0.16343 0.10522 -0.01247 -0.06205 40 T9 -0.15480 0.08242 -0.00512 -0.07722 -0.03550 41 T10 0.38973 -0.49178 0.00483 -0.05523 0.04294 42 T11 0.05700 -0.16081 0.08930 -0.03528 -0.05514 43 T12 0.42316 -0.54516 0.00558 -0.09570 0.05584 44 T13 -0.16301 -0.13804 -0.03110 0.08785 0.02237 45 T14 -0.20380 -0.17595 -0.05236 0.15136 0.02862 46 T15 -0.19795 -0.17309 -0.04620 0.18161 0.03940 47 T16 -0.63145 -0.53010 -0.09161 0.19539 0.02103 48 T17 -0.01591 -0.01512 -0.00539 -0.00263 -0.00478 49 T18 -0.00867 -0.00858 0.00130 -0.00672 -0.00179 50 T19 -0.01071 -0.00996 0.00038 -0.00242 -0.00259 11 12 13 14 15 EIGENVALUES -- 0.13423 0.14376 0.15727 0.17723 0.18314 1 R2 0.19946 -0.16439 0.01044 0.01067 0.03804 2 R3 -0.02977 0.01540 0.03516 0.00682 0.00355 3 R4 -0.02804 -0.02423 -0.00827 -0.00796 0.03336 4 R5 0.02930 0.02153 0.00614 0.00223 -0.03077 5 R6 0.08404 0.04422 0.03445 -0.03733 0.30432 6 R7 -0.00193 -0.00443 -0.00075 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-0.01310 0.09262 0.92138 0.01532 15 R17 0.25032 -0.21153 -0.45169 0.15289 -0.14249 16 R18 -0.65057 -0.33850 0.12277 -0.06440 -0.13906 17 R19 0.30926 0.40950 0.43208 0.02365 -0.14823 18 A3 -0.02314 0.02027 -0.03527 0.00409 0.13503 19 A4 -0.00288 0.00298 0.00525 0.00556 0.02098 20 A5 0.00821 0.00446 -0.01243 -0.00609 0.01714 21 A6 -0.09348 0.22469 0.01069 -0.01614 0.00000 22 A7 -0.08075 0.20308 -0.02598 0.02303 0.01780 23 A8 0.00601 -0.01082 0.00834 0.00208 -0.01281 24 A9 -0.00845 0.00463 -0.01573 0.00694 0.03770 25 A10 0.01341 -0.01731 -0.00141 -0.02482 0.37658 26 A11 -0.00115 0.00230 0.00194 -0.01184 0.12244 27 A12 0.00172 0.00551 0.00095 -0.00616 0.02023 28 A13 0.12791 -0.27617 -0.00260 -0.17648 -0.09667 29 A14 -0.11213 -0.07194 0.33665 -0.00299 0.00830 30 A15 -0.01857 0.03541 0.11342 -0.14942 -0.05831 31 A16 0.11915 -0.11257 0.05965 0.05730 -0.00432 32 A17 0.11259 -0.05593 -0.27160 0.06668 -0.04477 33 A18 -0.22816 -0.16277 0.08194 -0.02830 -0.05002 34 A19 0.10905 0.18500 0.20719 0.01864 -0.03424 35 T4 -0.01259 0.01112 -0.00278 -0.00471 0.00968 36 T5 0.01540 -0.01439 -0.00076 0.00900 -0.00647 37 T6 -0.03597 -0.00499 0.02563 0.01554 0.02034 38 T7 0.00440 -0.01509 0.00104 -0.00280 -0.01615 39 T8 0.00556 -0.00660 -0.00101 0.00159 -0.03638 40 T9 0.00399 -0.00651 -0.00085 0.00065 -0.01021 41 T10 0.00429 -0.00359 -0.00342 0.00044 -0.00941 42 T11 -0.00447 0.00672 0.00414 -0.00443 0.05465 43 T12 -0.00079 0.00167 -0.00044 -0.00020 0.00132 44 T13 -0.10999 -0.14214 0.11910 0.18547 0.08477 45 T14 0.06183 -0.01907 0.27565 -0.09690 -0.00919 46 T15 0.03734 0.14082 -0.37300 -0.07424 -0.07483 47 T16 -0.00411 -0.00285 0.00976 0.00393 0.00625 48 T17 -0.08302 -0.06840 -0.02048 0.00010 0.00492 49 T18 0.01840 0.06489 0.06007 -0.01801 -0.00688 50 T19 0.06282 -0.00680 -0.01424 0.00338 -0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70501 0.73325 0.78621 1 R2 0.00412 0.00386 0.01676 0.05372 0.00166 2 R3 0.10482 0.07102 0.50938 0.70347 -0.09337 3 R4 0.00047 -0.00204 0.00120 0.00485 -0.00158 4 R5 0.03042 0.00313 0.00202 0.00308 0.00736 5 R6 -0.17113 -0.01116 0.03495 0.05549 -0.14106 6 R7 -0.00163 0.00080 -0.00407 -0.00138 -0.00223 7 R8 0.00199 0.02795 0.22108 -0.12944 -0.01543 8 R9 0.10614 0.22010 -0.18801 0.10977 0.00815 9 R10 -0.03148 -0.13678 0.20589 -0.21844 0.01296 10 R11 0.00628 0.05655 0.09539 -0.00088 -0.00005 11 R13 0.06329 0.05697 -0.00243 -0.00963 0.24224 12 R14 -0.02211 -0.16726 0.00004 0.01397 0.05988 13 R15 0.02617 -0.00378 -0.00696 -0.01020 -0.00392 14 R16 -0.35670 0.04065 0.00340 0.01975 0.03733 15 R17 0.15712 -0.52988 -0.00013 0.03290 -0.04450 16 R18 -0.04069 -0.45790 0.01735 0.04797 0.22203 17 R19 0.03452 -0.55706 0.01810 0.03526 -0.08103 18 A3 -0.00186 -0.03394 0.09106 0.21444 -0.03400 19 A4 0.01271 -0.00275 0.02510 0.04510 -0.00930 20 A5 -0.02000 0.00063 0.02643 0.05748 0.00296 21 A6 -0.07500 -0.00101 0.16068 0.22864 -0.04216 22 A7 0.03888 0.01779 0.11135 0.15315 0.02144 23 A8 0.01034 0.00801 0.07228 -0.03057 -0.00726 24 A9 -0.00909 -0.00993 0.44769 -0.23143 -0.00820 25 A10 -0.05209 -0.09147 -0.32396 0.28821 -0.00169 26 A11 -0.01281 -0.02779 -0.38600 0.26479 -0.00156 27 A12 -0.00647 0.02005 -0.20168 0.17337 -0.00372 28 A13 -0.52297 -0.02090 -0.02675 -0.03293 -0.49607 29 A14 0.01304 -0.01919 -0.00833 -0.01730 -0.43030 30 A15 -0.34736 -0.00186 0.03446 0.03516 -0.02496 31 A16 -0.04474 0.02610 0.00161 0.00538 0.10989 32 A17 0.04858 -0.15949 -0.02892 -0.01270 -0.07970 33 A18 -0.01748 -0.14309 -0.00971 0.00352 0.01047 34 A19 0.04193 -0.14654 -0.00908 0.01133 -0.07964 35 T4 -0.01738 -0.00916 -0.04942 -0.06700 -0.00414 36 T5 0.01603 0.01094 0.05448 0.06560 -0.00322 37 T6 0.04196 -0.01257 0.03649 0.07288 -0.07401 38 T7 -0.00602 -0.00431 -0.01902 -0.03423 0.00743 39 T8 0.00439 0.01080 0.12800 -0.09077 -0.00419 40 T9 0.00184 0.00020 0.02421 -0.01977 -0.00175 41 T10 0.00076 0.00381 0.01995 -0.01864 0.00037 42 T11 -0.00494 -0.00900 -0.14469 0.11527 -0.00294 43 T12 -0.00101 0.00175 -0.00285 0.00030 0.00046 44 T13 0.49676 0.05367 -0.05963 -0.08939 -0.41547 45 T14 -0.11884 0.02290 0.04904 0.05545 0.41450 46 T15 -0.33004 -0.07540 0.00452 0.01884 -0.02658 47 T16 0.03974 -0.00208 -0.00554 -0.01442 0.00960 48 T17 0.00472 0.01322 -0.00467 -0.01326 -0.14818 49 T18 -0.03373 -0.00473 -0.00129 0.00158 0.01494 50 T19 -0.00107 -0.00901 0.00760 0.01151 0.12637 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98311 1.14359 1 R2 0.04158 0.00275 0.00199 0.00152 0.01870 2 R3 0.07569 -0.00502 0.00418 0.01873 0.02686 3 R4 0.00133 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01092 -0.02060 0.00251 -0.00113 0.00381 6 R7 0.00099 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15027 -0.00664 -0.00233 0.00778 -0.09588 8 R9 0.22232 0.00596 0.00449 -0.02421 -0.43136 9 R10 0.75546 0.00132 0.00706 -0.00421 -0.43410 10 R11 -0.20524 0.00189 -0.00112 -0.01131 -0.17107 11 R13 -0.01450 0.02891 -0.00244 0.02451 0.00555 12 R14 -0.00632 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00030 -0.00389 -0.00218 -0.00023 14 R16 0.00488 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02316 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02740 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03129 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10688 0.00156 0.00464 0.01000 0.03988 19 A4 0.01397 -0.00163 -0.00003 0.00361 0.00398 20 A5 0.01595 0.00071 -0.00023 0.00135 0.00416 21 A6 0.03083 -0.00911 0.00673 0.00514 0.00784 22 A7 0.01929 0.00376 0.00221 0.00308 0.00445 23 A8 -0.02114 -0.00177 -0.00102 0.00392 -0.00035 24 A9 -0.37092 -0.00085 -0.00436 -0.01591 -0.42594 25 A10 -0.28011 0.00589 -0.00282 -0.03653 -0.61199 26 A11 0.17132 0.00179 0.00273 -0.00157 0.03221 27 A12 -0.19343 0.00118 -0.00148 -0.00965 -0.15667 28 A13 0.00641 -0.09663 0.01618 -0.06362 0.00352 29 A14 0.00069 -0.09880 0.00200 -0.01179 -0.00318 30 A15 0.00360 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00380 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01937 -0.11381 0.32396 0.51031 -0.02292 33 A18 -0.01770 0.27051 -0.04449 0.57418 -0.02346 34 A19 -0.01287 -0.25439 -0.12840 0.53735 -0.02444 35 T4 -0.00570 -0.00061 -0.00046 -0.00243 -0.00166 36 T5 0.00424 -0.00018 -0.00062 -0.00006 0.00057 37 T6 0.01901 -0.00981 0.00212 0.00046 0.00694 38 T7 -0.00994 0.00213 0.00003 0.00021 -0.00366 39 T8 -0.04858 -0.00159 0.00004 0.00030 -0.00796 40 T9 -0.00769 -0.00038 0.00038 -0.00091 -0.00242 41 T10 -0.00635 -0.00025 0.00066 0.00045 -0.00083 42 T11 0.06645 0.00060 0.00022 0.00135 0.01241 43 T12 -0.00014 -0.00001 0.00008 0.00040 -0.00026 44 T13 -0.01153 -0.09833 0.01280 -0.06747 -0.00434 45 T14 0.00007 0.09410 -0.01544 0.05156 0.00015 46 T15 0.00574 -0.00179 0.00281 0.01103 0.00123 47 T16 -0.00616 0.00118 -0.00082 -0.00067 -0.00636 48 T17 -0.00236 0.69505 0.16385 0.01612 0.00327 49 T18 0.00588 -0.21512 -0.69988 0.05665 -0.00460 50 T19 -0.00540 -0.47713 0.52956 -0.06834 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00001140 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00033551 STEP TAKEN. STEPSIZE IS 0.263629 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.944533 -0.000406 0.016039 3.960573 2 2.558427 -0.000314 0.000989 2.559416 3 2.025267 0.000035 0.000231 2.025498 4 2.020659 -0.000050 0.000278 2.020937 5 2.849096 -0.000581 0.000374 2.849470 6 2.028562 0.000041 -0.000535 2.028028 7 3.587824 -0.000205 0.008092 3.595916 8 2.413847 -0.000358 -0.000351 2.413496 9 2.374125 0.000475 -0.000169 2.373956 10 1.957735 0.001008 -0.004288 1.953447 11 2.659319 0.000066 0.000079 2.659399 12 2.856517 -0.000014 0.000079 2.856597 13 2.044310 0.000025 -0.000210 2.044100 14 1.803272 0.000098 -0.000280 1.802992 15 2.564030 -0.000100 0.000170 2.564200 16 2.588172 -0.000113 0.000222 2.588394 17 2.558433 -0.000086 -0.000034 2.558399 18 1.191558 -0.001377 -0.015211 1.176347 19 1.878235 -0.000162 -0.000608 1.877627 20 1.698718 -0.000084 0.013349 1.712066 21 2.141908 -0.000729 0.001614 2.143523 22 2.104201 -0.000037 -0.000682 2.103519 23 2.832837 0.000445 -0.010105 2.822732 24 1.776738 -0.001147 -0.000325 1.776413 25 2.117836 -0.000241 0.000577 2.118413 26 1.746200 0.000423 -0.054251 1.691949 27 2.062908 0.000036 -0.000064 2.062844 28 1.959442 -0.000965 0.000689 1.960131 29 1.941112 -0.000083 -0.000816 1.940296 30 1.900308 -0.000009 -0.000656 1.899652 31 1.975664 0.000156 -0.000130 1.975534 32 1.965924 -0.000005 -0.000068 1.965855 33 1.906781 0.000023 0.000081 1.906862 34 1.956032 -0.000009 -0.000231 1.955801 35 -2.043927 -0.000195 0.002957 -2.040970 36 2.101713 -0.000031 -0.004280 2.097433 37 1.478433 -0.002148 0.018679 1.497113 38 -1.749864 0.000066 0.005466 -1.744398 39 3.227288 -0.003258 -0.046038 3.181251 40 -1.667813 -0.003499 0.216400 -1.451413 41 -0.003482 -0.002340 -0.002383 -0.005864 42 1.645136 0.002671 0.126538 1.771674 43 3.137851 -0.000286 -0.001342 3.136509 44 -0.299318 -0.000591 -0.007781 -0.307099 45 1.769871 0.000212 -0.008531 1.761340 46 -2.465244 0.000110 -0.008293 -2.473537 47 -1.303581 0.000040 -0.010913 -1.314493 48 -1.085644 -0.000016 -0.000823 -1.086467 49 0.990336 0.000017 -0.000878 0.989458 50 3.063008 0.000006 -0.000729 3.062278 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.003499 0.000450 NO RMS FORCE 0.000978 0.000300 NO MAXIMUM DISPLACEMENT 0.216400 0.001800 NO RMS DISPLACEMENT 0.037283 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000162 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.095845( 1) 3 3 C 1 1.354385( 2) 2 67.400( 19) 4 4 H 1 1.071848( 3) 2 107.580( 20) 3 -116.939( 36) 0 5 5 H 1 1.069434( 4) 2 98.094( 21) 3 120.174( 37) 0 6 6 C 3 1.507875( 5) 1 122.815( 22) 2 85.778( 38) 0 7 7 H 3 1.073186( 6) 1 120.523( 23) 2 -99.947( 39) 0 8 8 O 2 1.902877( 7) 1 161.731( 24) 3 182.272( 40) 0 9 9 C 8 1.277167( 8) 2 101.781( 25) 1 -83.160( 41) 0 10 10 O 9 1.256243( 9) 8 121.376( 26) 2 -0.336( 42) 0 11 11 H 2 1.033720( 10) 1 96.942( 27) 3 101.509( 43) 0 12 12 H 9 1.089950( 11) 8 118.192( 28) 2 179.709( 44) 0 13 13 O 6 1.407293( 12) 3 112.307( 29) 1 -17.595( 45) 0 14 14 C 6 1.511646( 13) 3 111.171( 30) 1 100.917( 46) 0 15 15 H 6 1.081691( 14) 3 108.842( 31) 1 -141.723( 47) 0 16 16 H 13 0.954103( 15) 6 113.190( 32) 3 -75.315( 48) 0 17 17 F 14 1.356916( 16) 6 112.635( 33) 3 -62.250( 49) 0 18 18 F 14 1.369719( 17) 6 109.255( 34) 3 56.692( 50) 0 19 19 F 14 1.353846( 18) 6 112.059( 35) 3 175.456( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.095845 3 6 1.250379 0.000000 0.520490 4 1 -0.462912 0.910913 -0.323740 5 1 -0.532173 -0.915318 -0.150577 6 6 1.968932 -1.263819 0.920651 7 1 1.814941 0.910577 0.582531 8 8 -0.596054 -0.023651 3.902804 9 6 -0.868240 1.207891 4.103740 10 8 -0.706226 2.068893 3.203421 11 1 -0.204746 1.005509 2.220777 12 1 -1.247241 1.498266 5.083552 13 8 1.090688 -2.353296 1.069657 14 6 2.970790 -1.678996 -0.132431 15 1 2.528226 -1.075597 1.827193 16 1 0.577763 -2.315215 1.873255 17 9 2.387953 -1.963956 -1.324203 18 9 3.850686 -0.651794 -0.348700 19 9 3.695926 -2.755680 0.252053 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.095845 0.000000 3 C 1.354385 2.011266 0.000000 4 H 1.071848 2.626488 2.116094 0.000000 5 H 1.069434 2.483430 2.113204 1.835730 0.000000 6 C 2.514266 2.618208 1.507875 3.491681 2.743084 7 H 2.112464 2.532445 1.073186 2.451518 3.062725 8 O 3.948128 1.902877 3.853559 4.330682 4.150789 9 C 4.365034 2.498897 4.334424 4.455902 4.766568 10 O 3.878270 2.450673 3.912383 3.720347 4.492784 11 H 2.446389 1.033720 2.453448 2.559328 3.069219 12 H 5.444531 3.567465 5.413358 5.495358 5.807996 13 O 2.805667 2.789384 2.421794 3.874311 2.488057 14 C 3.414990 4.075517 2.491013 4.305176 3.585287 15 H 3.299617 2.760618 2.120678 4.185647 3.647370 16 H 3.033664 2.396576 2.764526 4.039517 2.699549 17 F 3.363473 4.610441 2.924737 4.170519 3.317254 18 F 3.920996 4.607431 2.818142 4.588007 4.395242 19 F 4.617053 4.965200 3.694121 5.574171 4.628808 6 7 8 9 10 6 C 0.000000 7 H 2.205909 0.000000 8 O 4.124367 4.208312 0.000000 9 C 4.928585 4.436978 1.277167 0.000000 10 O 4.845047 3.816680 2.209075 1.256243 0.000000 11 H 3.400743 2.602306 2.010350 2.006673 1.532272 12 H 5.941602 5.475539 2.033333 1.089950 2.037942 13 O 1.407293 3.378564 4.037210 5.071993 5.228537 14 C 1.511646 2.924558 5.634329 6.404484 6.220532 15 H 1.081691 2.450070 3.895623 4.683265 4.716302 16 H 1.987017 3.688131 3.278442 4.413419 4.757980 17 F 2.388543 3.496700 6.323818 7.079970 6.807142 18 F 2.350920 2.729918 6.184120 6.749142 6.386325 19 F 2.378063 4.133856 6.262033 7.167776 7.167009 11 12 13 14 15 11 H 0.000000 12 H 3.086274 0.000000 13 O 3.779523 6.034219 0.000000 14 C 4.777884 7.422483 2.331197 0.000000 15 H 3.457607 5.610954 2.067098 2.097636 0.000000 16 H 3.429329 5.308417 0.954103 3.186555 2.311511 17 F 5.301574 8.140082 2.750463 1.356916 3.277217 18 F 5.078916 7.753772 3.538987 1.369719 2.581282 19 F 5.765211 8.116301 2.760010 1.353846 2.582106 16 17 18 19 16 H 0.000000 17 F 3.691057 0.000000 18 F 4.291395 2.193847 0.000000 19 F 3.541927 2.195952 2.193443 0.000000 Interatomic angles: O2-C1-C3= 67.3997 O2-C1-H4=107.5801 C3-C1-H4=120.9835 O2-C1-H5= 98.0942 C3-C1-H5=120.8984 H4-C1-H5=118.0304 C1-C3-C6=122.8148 C1-C3-H7=120.5227 C6-C3-H7=116.4312 C1-O2-O8=161.7306 O2-O8-C9=101.781 O8-C9-O10=121.3761 C1-O2-H11= 96.9415 O8-O2-H11= 80.5192 O8-C9-H12=118.1923 O10-C9-H12=120.4316 C3-C6-O13=112.3072 C3-C6-C14=111.1708 O13-C6-C14=105.9466 C3-C6-H15=108.842 O13-C6-H15=111.6325 C14-C6-H15=106.7952 C6-O13-H16=113.1898 C6-C14-F17=112.6352 C6-C14-F18=109.2551 F17-C14-F18=107.142 C6-C14-F19=112.0591 F17-C14-F19=108.2087 F18-C14-F19=107.2881 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 1.9969904 0.3850439 0.3723695 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0945170322 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.406D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 4.44D-15 for orbital 122. Alpha deviation from orthogonality is 1.34D-14 for orbitals 122 112. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678303399 A.U. AFTER 18 CYCLES CONVG = 0.9286D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906272645701D+02 PE=-3.425102429442D+03 EE= 1.067702344440D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18294 KCalc= 0 KAssym= 195703 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000955 0.000083120 0.000000793 2 8 0.000037868 -0.000114593 -0.000013677 3 6 -0.000000157 -0.000017507 0.000013358 4 1 -0.000000524 0.000002122 0.000002823 5 1 0.000001237 0.000001133 -0.000001835 6 6 -0.000001876 0.000004693 0.000000874 7 1 -0.000001333 0.000002933 0.000001822 8 8 0.000055520 0.000081643 0.000012525 9 6 -0.003109936 0.002361602 0.007891646 10 8 0.000027012 0.000003545 0.000023081 11 1 -0.000059068 -0.000066841 -0.000005813 12 1 0.003061861 -0.002351227 -0.007930816 13 8 -0.000007620 0.000011010 0.000000075 14 6 -0.000002265 -0.000001523 0.000002217 15 1 -0.000001042 -0.000000236 -0.000000147 16 1 0.000000380 -0.000001210 0.000005032 17 9 -0.000000992 -0.000000120 -0.000002280 18 9 0.000001358 0.000002201 0.000000124 19 9 0.000000533 -0.000000745 0.000000198 ------------------------------------------------------------------- MAX 0.007930816 RMS 0.001650995 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000023( 1) 3 C 1 -0.000004( 2) 2 -0.000071( 19) 4 H 1 0.000001( 3) 2 -0.000007( 20) 3 0.000001( 36) 0 5 H 1 -0.000001( 4) 2 0.000004( 21) 3 -0.000001( 37) 0 6 C 3 -0.000016( 5) 1 -0.000023( 22) 2 -0.000047( 38) 0 7 H 3 0.000002( 6) 1 -0.000004( 23) 2 0.000005( 39) 0 8 O 2 -0.000015( 7) 1 0.000046( 24) 3 -0.000103( 40) 0 9 C 8 0.000015( 8) 2 -0.000009( 25) 1 0.000003( 41) 0 10 O 9 -0.000011( 9) 8 0.000019( 26) 2 -0.000067( 42) 0 11 H 2 -0.000054( 10) 1 0.000001( 27) 3 0.000138( 43) 0 12 H 9 -0.008820( 11) 8 -0.000001( 28) 2 -0.000010( 44) 0 13 O 6 -0.000003( 12) 3 -0.000025( 29) 1 -0.000023( 45) 0 14 C 6 -0.000001( 13) 3 -0.000002( 30) 1 0.000000( 46) 0 15 H 6 -0.000001( 14) 3 0.000000( 31) 1 0.000002( 47) 0 16 H 13 0.000004( 15) 6 -0.000001( 32) 3 -0.000005( 48) 0 17 F 14 0.000002( 16) 6 0.000000( 33) 3 0.000001( 49) 0 18 F 14 0.000003( 17) 6 -0.000002( 34) 3 0.000000( 50) 0 19 F 14 0.000001( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008820491 RMS 0.001235515 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 11 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15030 0.00233 0.00660 0.00894 0.01514 1 R2 0.51508 -0.08261 0.09019 0.09359 0.01570 2 R3 -0.10166 0.00066 0.00204 0.00278 -0.00223 3 R4 0.00419 -0.00135 -0.00002 0.00147 -0.00002 4 R5 0.00095 -0.00056 0.00296 -0.00017 -0.00101 5 R6 -0.00659 0.00117 0.01086 0.00087 0.00148 6 R7 0.00338 0.00147 -0.00128 -0.00225 0.00332 7 R8 -0.63679 -0.01071 -0.00875 -0.00133 0.00002 8 R9 0.11699 0.00079 0.00117 -0.00248 -0.00068 9 R10 -0.10710 -0.00006 -0.00067 0.00415 0.00178 10 R11 -0.15692 0.00822 0.00366 0.04488 0.00676 11 R13 0.01294 -0.00064 -0.00110 -0.00052 0.00779 12 R14 0.00194 0.00103 0.00168 -0.00188 0.00068 13 R15 0.00502 0.00068 0.00023 -0.00068 -0.00388 14 R16 -0.00680 0.00113 0.00434 0.00083 -0.00013 15 R17 -0.00639 -0.00010 0.00215 0.00383 0.01114 16 R18 -0.00191 0.00000 0.00057 0.00668 0.00283 17 R19 0.00634 -0.00004 -0.00121 0.00357 -0.01033 18 A3 0.32393 0.05074 -0.06329 -0.06941 -0.00382 19 A4 -0.05488 -0.00473 -0.00907 0.07457 0.00096 20 A5 -0.10383 -0.03766 0.02538 -0.01312 0.00331 21 A6 0.00929 -0.00312 -0.00343 0.00169 0.00376 22 A7 0.01167 0.00041 -0.00430 0.00002 -0.00408 23 A8 0.05062 0.00240 -0.02250 -0.05913 -0.00769 24 A9 0.18637 0.00032 -0.00220 -0.01860 -0.00263 25 A10 0.04779 -0.00002 -0.00156 -0.00069 -0.00049 26 A11 -0.26060 0.21809 -0.01590 -0.02943 -0.00163 27 A12 -0.10710 0.00027 -0.00017 0.00609 0.00106 28 A13 0.02186 0.00244 0.00874 0.00024 -0.03426 29 A14 0.00322 -0.00162 -0.00911 0.00253 -0.02310 30 A15 0.02749 0.00506 0.01286 -0.00946 0.03704 31 A16 0.00692 -0.00032 -0.00742 -0.00459 0.00091 32 A17 0.01172 -0.00030 -0.00215 0.00192 -0.00510 33 A18 0.00592 -0.00019 -0.00136 0.00068 -0.02127 34 A19 -0.00221 0.00080 0.00458 0.00086 0.02467 35 T4 -0.04202 -0.01013 0.00085 0.03466 0.00563 36 T5 0.04419 0.01313 -0.00563 0.00859 0.00237 37 T6 -0.08426 -0.01851 0.11494 -0.03953 0.01021 38 T7 0.04499 -0.01816 -0.00777 -0.06045 0.00069 39 T8 0.06171 0.28265 0.04160 0.73448 0.02771 40 T9 -0.00958 -0.80277 0.03023 -0.12637 -0.00307 41 T10 -0.00463 0.02959 -0.00221 0.03420 -0.00064 42 T11 -0.09866 -0.45735 0.05557 0.63446 0.02499 43 T12 -0.00059 0.02649 -0.00167 0.03100 -0.00089 44 T13 0.03554 -0.01151 -0.47418 0.02679 0.02154 45 T14 0.02207 -0.01396 -0.49540 0.03352 -0.02669 46 T15 0.00928 -0.01653 -0.49566 0.03442 0.00894 47 T16 0.02874 0.06857 0.50062 -0.04961 -0.02509 48 T17 -0.00831 0.00314 0.00597 -0.02219 0.58665 49 T18 0.00768 0.00284 0.00261 -0.02299 0.56206 50 T19 -0.00335 0.00261 0.00499 -0.02404 0.57582 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02349 0.05554 0.05845 0.09013 1 R2 0.21759 0.10344 -0.47604 0.56914 0.04459 2 R3 -0.00063 -0.00054 -0.01607 0.01325 0.01992 3 R4 -0.00001 -0.00035 -0.00075 -0.00201 0.00067 4 R5 0.00056 -0.00014 -0.00152 0.00426 -0.00214 5 R6 -0.00390 -0.00211 -0.01348 -0.01432 -0.00158 6 R7 -0.00053 0.00070 -0.00279 -0.00073 -0.00121 7 R8 0.02719 0.00170 -0.19235 0.18688 -0.00173 8 R9 -0.00240 0.00039 0.01479 -0.02392 -0.00909 9 R10 0.00365 -0.00012 -0.01677 0.02644 0.00850 10 R11 -0.00384 -0.00300 -0.05506 0.08524 0.00649 11 R13 0.00640 0.00345 0.00533 0.01499 0.00999 12 R14 0.00622 0.00702 0.00330 -0.02045 -0.00494 13 R15 -0.00351 -0.00258 0.00088 -0.00075 0.00062 14 R16 -0.00764 -0.00570 -0.00246 0.00352 -0.00210 15 R17 0.00216 -0.00113 -0.00957 0.00809 -0.00170 16 R18 0.00309 -0.00079 -0.01155 0.00144 -0.00435 17 R19 0.00765 0.00355 -0.00478 0.00225 0.00002 18 A3 -0.13429 -0.06728 0.23514 -0.28261 -0.03322 19 A4 -0.01798 0.00194 -0.38369 -0.22469 -0.08154 20 A5 0.05996 -0.00732 0.25006 0.39029 -0.06585 21 A6 -0.02420 -0.02295 -0.04280 0.00631 -0.02348 22 A7 0.00630 0.00526 0.04645 0.00606 -0.00112 23 A8 0.05707 -0.07591 -0.12161 -0.00025 -0.94511 24 A9 -0.00087 0.00276 0.05862 -0.07064 -0.01326 25 A10 0.00429 0.00444 0.00521 -0.01135 -0.00108 26 A11 -0.04885 0.08170 -0.09290 0.05832 -0.15950 27 A12 0.00028 -0.00232 -0.01745 0.03350 0.00623 28 A13 -0.03009 -0.02560 -0.01807 -0.00991 -0.00747 29 A14 -0.00831 -0.00931 0.00267 0.04501 0.01904 30 A15 0.02816 0.02727 0.02607 -0.03989 0.00661 31 A16 0.01997 0.01539 0.02688 -0.02944 0.00661 32 A17 0.00101 0.00054 -0.00203 -0.00174 0.00089 33 A18 0.00685 0.00661 0.00030 -0.00208 0.00350 34 A19 -0.00731 -0.00608 -0.00520 0.00436 -0.00049 35 T4 0.00921 0.00379 -0.17989 -0.02307 -0.01677 36 T5 -0.03236 -0.01020 -0.12400 -0.12540 0.03608 37 T6 0.17684 0.09239 0.17061 0.32138 0.08976 38 T7 0.01454 -0.03612 0.56903 0.30615 -0.19835 39 T8 -0.15461 0.16345 0.10510 -0.01258 -0.06260 40 T9 -0.15472 0.08230 -0.00475 -0.07656 -0.03375 41 T10 0.38972 -0.49178 0.00483 -0.05525 0.04290 42 T11 0.05708 -0.16088 0.08964 -0.03477 -0.05383 43 T12 0.42315 -0.54516 0.00558 -0.09572 0.05571 44 T13 -0.16302 -0.13804 -0.03120 0.08780 0.02227 45 T14 -0.20381 -0.17594 -0.05249 0.15130 0.02851 46 T15 -0.19796 -0.17308 -0.04634 0.18155 0.03931 47 T16 -0.63145 -0.53010 -0.09176 0.19530 0.02092 48 T17 -0.01591 -0.01512 -0.00539 -0.00263 -0.00479 49 T18 -0.00867 -0.00858 0.00130 -0.00672 -0.00180 50 T19 -0.01071 -0.00996 0.00038 -0.00242 -0.00260 11 12 13 14 15 EIGENVALUES -- 0.13423 0.14376 0.15728 0.17724 0.18314 1 R2 0.19951 -0.16440 0.01039 0.01077 0.03803 2 R3 -0.02977 0.01540 0.03516 0.00682 0.00356 3 R4 -0.02804 -0.02424 -0.00827 -0.00795 0.03336 4 R5 0.02929 0.02153 0.00614 0.00222 -0.03077 5 R6 0.08404 0.04423 0.03444 -0.03728 0.30431 6 R7 -0.00193 -0.00443 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-0.01310 0.09262 0.92138 0.01532 15 R17 0.25032 -0.21153 -0.45169 0.15289 -0.14249 16 R18 -0.65057 -0.33851 0.12277 -0.06440 -0.13906 17 R19 0.30925 0.40951 0.43207 0.02364 -0.14823 18 A3 -0.02314 0.02027 -0.03527 0.00409 0.13503 19 A4 -0.00288 0.00298 0.00525 0.00556 0.02098 20 A5 0.00821 0.00445 -0.01242 -0.00609 0.01714 21 A6 -0.09349 0.22468 0.01069 -0.01614 0.00000 22 A7 -0.08075 0.20308 -0.02598 0.02303 0.01780 23 A8 0.00601 -0.01081 0.00834 0.00209 -0.01281 24 A9 -0.00845 0.00464 -0.01574 0.00694 0.03770 25 A10 0.01341 -0.01731 -0.00141 -0.02482 0.37657 26 A11 -0.00115 0.00231 0.00194 -0.01184 0.12243 27 A12 0.00172 0.00551 0.00095 -0.00616 0.02023 28 A13 0.12792 -0.27617 -0.00260 -0.17648 -0.09667 29 A14 -0.11213 -0.07193 0.33665 -0.00299 0.00830 30 A15 -0.01857 0.03542 0.11342 -0.14942 -0.05831 31 A16 0.11915 -0.11257 0.05965 0.05730 -0.00432 32 A17 0.11259 -0.05593 -0.27160 0.06668 -0.04477 33 A18 -0.22816 -0.16277 0.08194 -0.02830 -0.05002 34 A19 0.10905 0.18500 0.20718 0.01864 -0.03424 35 T4 -0.01259 0.01111 -0.00278 -0.00471 0.00968 36 T5 0.01540 -0.01439 -0.00076 0.00901 -0.00647 37 T6 -0.03597 -0.00499 0.02563 0.01553 0.02034 38 T7 0.00440 -0.01510 0.00104 -0.00280 -0.01615 39 T8 0.00556 -0.00660 -0.00101 0.00160 -0.03639 40 T9 0.00398 -0.00657 -0.00082 0.00063 -0.01020 41 T10 0.00429 -0.00359 -0.00341 0.00044 -0.00941 42 T11 -0.00447 0.00669 0.00415 -0.00444 0.05465 43 T12 -0.00079 0.00167 -0.00044 -0.00020 0.00132 44 T13 -0.10999 -0.14214 0.11910 0.18547 0.08477 45 T14 0.06183 -0.01907 0.27565 -0.09690 -0.00919 46 T15 0.03734 0.14082 -0.37300 -0.07424 -0.07483 47 T16 -0.00411 -0.00284 0.00976 0.00393 0.00625 48 T17 -0.08302 -0.06840 -0.02048 0.00010 0.00492 49 T18 0.01840 0.06489 0.06007 -0.01801 -0.00688 50 T19 0.06282 -0.00680 -0.01424 0.00338 -0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70502 0.73325 0.78621 1 R2 0.00412 0.00386 0.01679 0.05371 0.00165 2 R3 0.10482 0.07102 0.50939 0.70346 -0.09338 3 R4 0.00047 -0.00204 0.00120 0.00485 -0.00158 4 R5 0.03042 0.00313 0.00202 0.00308 0.00736 5 R6 -0.17113 -0.01116 0.03495 0.05549 -0.14106 6 R7 -0.00163 0.00080 -0.00407 -0.00138 -0.00223 7 R8 0.00199 0.02795 0.22108 -0.12944 -0.01544 8 R9 0.10614 0.22010 -0.18800 0.10977 0.00815 9 R10 -0.03148 -0.13679 0.20589 -0.21844 0.01294 10 R11 0.00628 0.05655 0.09538 -0.00088 -0.00005 11 R13 0.06329 0.05697 -0.00242 -0.00963 0.24223 12 R14 -0.02211 -0.16726 0.00004 0.01397 0.05988 13 R15 0.02617 -0.00378 -0.00696 -0.01020 -0.00392 14 R16 -0.35670 0.04065 0.00340 0.01975 0.03733 15 R17 0.15712 -0.52988 -0.00013 0.03290 -0.04450 16 R18 -0.04069 -0.45790 0.01736 0.04797 0.22203 17 R19 0.03452 -0.55706 0.01810 0.03526 -0.08103 18 A3 -0.00186 -0.03394 0.09105 0.21444 -0.03400 19 A4 0.01271 -0.00275 0.02510 0.04510 -0.00930 20 A5 -0.02000 0.00063 0.02646 0.05747 0.00295 21 A6 -0.07500 -0.00101 0.16069 0.22864 -0.04217 22 A7 0.03888 0.01779 0.11135 0.15315 0.02143 23 A8 0.01034 0.00801 0.07226 -0.03057 -0.00726 24 A9 -0.00908 -0.00993 0.44767 -0.23143 -0.00821 25 A10 -0.05209 -0.09147 -0.32396 0.28821 -0.00167 26 A11 -0.01281 -0.02780 -0.38606 0.26481 -0.00152 27 A12 -0.00647 0.02005 -0.20168 0.17337 -0.00371 28 A13 -0.52297 -0.02090 -0.02677 -0.03292 -0.49607 29 A14 0.01304 -0.01919 -0.00835 -0.01730 -0.43030 30 A15 -0.34736 -0.00186 0.03445 0.03516 -0.02496 31 A16 -0.04474 0.02610 0.00161 0.00538 0.10989 32 A17 0.04858 -0.15949 -0.02892 -0.01270 -0.07970 33 A18 -0.01748 -0.14309 -0.00971 0.00352 0.01047 34 A19 0.04193 -0.14654 -0.00909 0.01133 -0.07964 35 T4 -0.01738 -0.00916 -0.04942 -0.06700 -0.00414 36 T5 0.01603 0.01094 0.05448 0.06560 -0.00322 37 T6 0.04196 -0.01256 0.03653 0.07287 -0.07403 38 T7 -0.00602 -0.00431 -0.01901 -0.03423 0.00742 39 T8 0.00439 0.01080 0.12795 -0.09077 -0.00417 40 T9 0.00184 0.00022 0.02454 -0.01982 -0.00188 41 T10 0.00076 0.00381 0.01996 -0.01864 0.00037 42 T11 -0.00495 -0.00899 -0.14452 0.11524 -0.00300 43 T12 -0.00101 0.00175 -0.00285 0.00030 0.00046 44 T13 0.49676 0.05367 -0.05965 -0.08939 -0.41546 45 T14 -0.11884 0.02290 0.04905 0.05544 0.41450 46 T15 -0.33004 -0.07540 0.00451 0.01884 -0.02657 47 T16 0.03974 -0.00208 -0.00556 -0.01442 0.00960 48 T17 0.00472 0.01322 -0.00468 -0.01326 -0.14818 49 T18 -0.03373 -0.00473 -0.00129 0.00158 0.01494 50 T19 -0.00107 -0.00901 0.00760 0.01151 0.12637 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98311 1.14359 1 R2 0.04158 0.00274 0.00199 0.00152 0.01870 2 R3 0.07568 -0.00502 0.00419 0.01873 0.02686 3 R4 0.00133 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01091 -0.02061 0.00251 -0.00113 0.00381 6 R7 0.00099 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15027 -0.00665 -0.00233 0.00778 -0.09588 8 R9 0.22232 0.00596 0.00449 -0.02421 -0.43136 9 R10 0.75546 0.00132 0.00706 -0.00421 -0.43410 10 R11 -0.20524 0.00189 -0.00112 -0.01131 -0.17107 11 R13 -0.01450 0.02892 -0.00244 0.02451 0.00555 12 R14 -0.00632 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00030 -0.00389 -0.00218 -0.00023 14 R16 0.00488 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02316 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02740 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03129 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10688 0.00156 0.00464 0.01000 0.03988 19 A4 0.01397 -0.00163 -0.00003 0.00361 0.00398 20 A5 0.01595 0.00070 -0.00023 0.00135 0.00416 21 A6 0.03083 -0.00911 0.00673 0.00514 0.00784 22 A7 0.01929 0.00376 0.00221 0.00308 0.00445 23 A8 -0.02114 -0.00177 -0.00102 0.00392 -0.00035 24 A9 -0.37092 -0.00086 -0.00436 -0.01591 -0.42594 25 A10 -0.28010 0.00589 -0.00282 -0.03653 -0.61199 26 A11 0.17134 0.00180 0.00273 -0.00157 0.03221 27 A12 -0.19343 0.00118 -0.00148 -0.00965 -0.15667 28 A13 0.00640 -0.09663 0.01618 -0.06362 0.00352 29 A14 0.00069 -0.09880 0.00200 -0.01179 -0.00318 30 A15 0.00360 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00380 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01937 -0.11381 0.32397 0.51031 -0.02292 33 A18 -0.01770 0.27051 -0.04449 0.57418 -0.02346 34 A19 -0.01287 -0.25439 -0.12840 0.53735 -0.02444 35 T4 -0.00570 -0.00061 -0.00046 -0.00243 -0.00166 36 T5 0.00424 -0.00018 -0.00062 -0.00006 0.00057 37 T6 0.01901 -0.00982 0.00213 0.00046 0.00694 38 T7 -0.00994 0.00213 0.00003 0.00021 -0.00366 39 T8 -0.04858 -0.00158 0.00004 0.00030 -0.00796 40 T9 -0.00774 -0.00040 0.00038 -0.00091 -0.00242 41 T10 -0.00635 -0.00025 0.00066 0.00045 -0.00084 42 T11 0.06643 0.00059 0.00023 0.00135 0.01241 43 T12 -0.00014 -0.00001 0.00008 0.00040 -0.00026 44 T13 -0.01153 -0.09833 0.01280 -0.06747 -0.00434 45 T14 0.00007 0.09411 -0.01544 0.05156 0.00015 46 T15 0.00574 -0.00179 0.00281 0.01103 0.00123 47 T16 -0.00616 0.00118 -0.00082 -0.00067 -0.00636 48 T17 -0.00236 0.69505 0.16385 0.01612 0.00327 49 T18 0.00589 -0.21512 -0.69988 0.05665 -0.00460 50 T19 -0.00539 -0.47713 0.52956 -0.06834 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000001 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000427 STEP TAKEN. STEPSIZE IS 0.041993 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.960573 0.000023 0.003571 3.964144 2 2.559416 0.000004 -0.000029 2.559388 3 2.025498 -0.000001 0.000063 2.025561 4 2.020937 0.000001 0.000022 2.020959 5 2.849470 0.000016 -0.000051 2.849419 6 2.028028 -0.000002 -0.000061 2.027966 7 3.595916 0.000015 0.000213 3.596129 8 2.413496 -0.000015 0.000038 2.413534 9 2.373956 0.000011 -0.000068 2.373887 10 1.953447 0.000054 -0.000611 1.952836 11 2.659399 0.000003 0.000017 2.659416 12 2.856597 0.000001 -0.000054 2.856543 13 2.044100 0.000001 -0.000032 2.044067 14 1.802992 -0.000004 -0.000036 1.802956 15 2.564200 -0.000002 0.000013 2.564213 16 2.588394 -0.000003 0.000009 2.588404 17 2.558399 -0.000001 0.000001 2.558400 18 1.176347 0.000071 -0.002318 1.174028 19 1.877627 0.000007 0.000338 1.877965 20 1.712066 -0.000004 0.001588 1.713654 21 2.143523 0.000023 0.000093 2.143615 22 2.103519 0.000004 -0.000017 2.103501 23 2.822732 -0.000046 0.000401 2.823133 24 1.776413 0.000009 0.000085 1.776498 25 2.118413 -0.000019 0.000061 2.118475 26 1.691949 -0.000001 -0.009218 1.682731 27 2.062844 0.000001 -0.000097 2.062747 28 1.960131 0.000025 -0.000136 1.959995 29 1.940296 0.000002 0.000081 1.940378 30 1.899652 0.000000 -0.000215 1.899437 31 1.975534 0.000001 -0.000011 1.975523 32 1.965855 0.000000 0.000014 1.965869 33 1.906862 0.000002 -0.000003 1.906859 34 1.955801 0.000000 -0.000021 1.955780 35 -2.040970 -0.000001 0.000502 -2.040468 36 2.097433 0.000001 -0.000540 2.096893 37 1.497113 0.000047 0.000618 1.497730 38 -1.744398 -0.000005 0.000688 -1.743710 39 3.181251 0.000103 -0.011430 3.169821 40 -1.451413 -0.000003 0.033396 -1.418017 41 -0.005864 0.000067 -0.001369 -0.007233 42 1.771674 -0.000138 0.020005 1.791678 43 3.136509 0.000010 -0.001233 3.135277 44 -0.307099 0.000023 -0.000090 -0.307189 45 1.761340 0.000000 0.000018 1.761358 46 -2.473537 -0.000002 0.000150 -2.473387 47 -1.314493 0.000005 -0.002449 -1.316942 48 -1.086467 -0.000001 -0.000113 -1.086580 49 0.989458 0.000000 -0.000112 0.989346 50 3.062278 0.000000 -0.000099 3.062179 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000138 0.000450 YES RMS FORCE 0.000032 0.000300 YES MAXIMUM DISPLACEMENT 0.033396 0.001800 NO RMS DISPLACEMENT 0.005939 0.001200 NO PREDICTED CHANGE IN ENERGY -0.000002 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097735( 1) 3 3 C 1 1.354370( 2) 2 67.267( 19) 4 4 H 1 1.071881( 3) 2 107.599( 20) 3 -116.910( 36) 0 5 5 H 1 1.069446( 4) 2 98.185( 21) 3 120.143( 37) 0 6 6 C 3 1.507848( 5) 1 122.820( 22) 2 85.814( 38) 0 7 7 H 3 1.073154( 6) 1 120.522( 23) 2 -99.907( 39) 0 8 8 O 2 1.902989( 7) 1 161.754( 24) 3 181.617( 40) 0 9 9 C 8 1.277187( 8) 2 101.786( 25) 1 -81.246( 41) 0 10 10 O 9 1.256207( 9) 8 121.380( 26) 2 -0.414( 42) 0 11 11 H 2 1.033397( 10) 1 96.413( 27) 3 102.656( 43) 0 12 12 H 9 1.089950( 11) 8 118.187( 28) 2 179.638( 44) 0 13 13 O 6 1.407302( 12) 3 112.299( 29) 1 -17.601( 45) 0 14 14 C 6 1.511617( 13) 3 111.175( 30) 1 100.918( 46) 0 15 15 H 6 1.081674( 14) 3 108.830( 31) 1 -141.715( 47) 0 16 16 H 13 0.954083( 15) 6 113.189( 32) 3 -75.455( 48) 0 17 17 F 14 1.356923( 16) 6 112.636( 33) 3 -62.256( 49) 0 18 18 F 14 1.369724( 17) 6 109.255( 34) 3 56.685( 50) 0 19 19 F 14 1.353847( 18) 6 112.058( 35) 3 175.450( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097735 3 6 1.249155 0.000000 0.523382 4 1 -0.462419 0.911076 -0.324095 5 1 -0.531564 -0.915408 -0.152259 6 6 1.967178 -1.263779 0.924521 7 1 1.813298 0.910668 0.587299 8 8 -0.595597 -0.016817 3.905040 9 6 -0.892754 1.210983 4.093219 10 8 -0.746881 2.065987 3.184513 11 1 -0.224990 1.001980 2.213166 12 1 -1.278715 1.503456 5.069684 13 8 1.088776 -2.353485 1.070981 14 6 2.971631 -1.678145 -0.126365 15 1 2.524108 -1.075686 1.832523 16 1 0.575571 -2.316987 1.874451 17 9 2.391702 -1.962836 -1.319627 18 9 3.851653 -0.650525 -0.340151 19 9 3.696238 -2.754732 0.259390 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097735 0.000000 3 C 1.354370 2.009720 0.000000 4 H 1.071881 2.628527 2.116073 0.000000 5 H 1.069446 2.486565 2.113155 1.835851 0.000000 6 C 2.514292 2.615981 1.507848 3.491701 2.743087 7 H 2.112413 2.529581 1.073154 2.451434 3.062659 8 O 3.950235 1.902989 3.852143 4.331778 4.156109 9 C 4.360955 2.499089 4.335665 4.448347 4.761941 10 O 3.868754 2.450964 3.915876 3.704736 4.479858 11 H 2.439813 1.033397 2.456103 2.549967 3.060327 12 H 5.440330 3.567629 5.414737 5.487268 5.803260 13 O 2.805588 2.789005 2.421668 3.874248 2.487948 14 C 3.415074 4.073498 2.491037 4.305330 3.585361 15 H 3.299449 2.756548 2.120485 4.185400 3.647215 16 H 3.035338 2.397826 2.765417 4.041215 2.701431 17 F 3.363685 4.609916 2.924862 4.170906 3.317429 18 F 3.920984 4.604530 2.818131 4.588036 4.395231 19 F 4.617143 4.962886 3.694111 5.574319 4.628918 6 7 8 9 10 6 C 0.000000 7 H 2.205814 0.000000 8 O 4.123860 4.203618 0.000000 9 C 4.933995 4.438961 1.277187 0.000000 10 O 4.853970 3.825546 2.209099 1.256207 0.000000 11 H 3.405858 2.608908 2.009411 2.006038 1.532317 12 H 5.947755 5.477565 2.033292 1.089950 2.037930 13 O 1.407302 3.378398 4.040918 5.076004 5.231481 14 C 1.511617 2.924552 5.633591 6.409791 6.229589 15 H 1.081674 2.449783 3.892182 4.691966 4.732585 16 H 1.987004 3.688697 3.284160 4.418765 4.761891 17 F 2.388535 3.496847 6.325195 7.082350 6.809508 18 F 2.350898 2.729904 6.180716 6.754952 6.399157 19 F 2.378022 4.133781 6.261532 7.175235 7.178927 11 12 13 14 15 11 H 0.000000 12 H 3.085694 0.000000 13 O 3.780173 6.039092 0.000000 14 C 4.782768 7.428792 2.331280 0.000000 15 H 3.466861 5.620733 2.067098 2.097732 0.000000 16 H 3.430914 5.314478 0.954083 3.186297 2.310710 17 F 5.302626 8.143122 2.750497 1.356923 3.277288 18 F 5.086179 7.760581 3.539047 1.369724 2.581405 19 F 5.771149 8.125347 2.760170 1.353847 2.582215 16 17 18 19 16 H 0.000000 17 F 3.691326 0.000000 18 F 4.291185 2.193852 0.000000 19 F 3.540989 2.195953 2.193465 0.000000 Interatomic angles: O2-C1-C3= 67.2669 O2-C1-H4=107.5995 C3-C1-H4=120.9801 O2-C1-H5= 98.1851 C3-C1-H5=120.894 H4-C1-H5=118.039 C1-C3-C6=122.8201 C1-C3-H7=120.5218 C6-C3-H7=116.4272 C1-O2-O8=161.7536 O2-O8-C9=101.7858 O8-C9-O10=121.3797 C1-O2-H11= 96.4134 O8-O2-H11= 80.4646 O8-C9-H12=118.1867 O10-C9-H12=120.4336 C3-C6-O13=112.2994 C3-C6-C14=111.1754 O13-C6-C14=105.9531 C3-C6-H15=108.8297 O13-C6-H15=111.6329 C14-C6-H15=106.8054 C6-O13-H16=113.1891 C6-C14-F17=112.636 C6-C14-F18=109.255 F17-C14-F18=107.1418 C6-C14-F19=112.0579 F17-C14-F19=108.2083 F18-C14-F19=107.2893 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0023149 0.3847500 0.3718465 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0534221512 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.403D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 8.66D-15 for orbital 119. Alpha deviation from orthogonality is 8.22D-15 for orbitals 112 111. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678304966 A.U. AFTER 15 CYCLES CONVG = 0.7154D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906280008760D+02 PE=-3.425019694013D+03 EE= 1.067659966020D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18300 KCalc= 0 KAssym= 195697 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007274 -0.000010500 -0.000016407 2 8 -0.000028455 0.000002518 0.000047355 3 6 -0.000006258 0.000005798 -0.000005180 4 1 0.000002308 -0.000002346 -0.000004075 5 1 -0.000001100 -0.000001793 -0.000000404 6 6 0.000006920 -0.000007871 -0.000004349 7 1 0.000001443 -0.000004265 -0.000001656 8 8 -0.000035665 -0.000017696 -0.000011380 9 6 -0.003099177 0.002359352 0.007935358 10 8 -0.000046635 -0.000014689 -0.000026139 11 1 0.000069116 0.000069604 -0.000007116 12 1 0.003130385 -0.002364067 -0.007896064 13 8 0.000008729 -0.000014368 -0.000001842 14 6 0.000001093 0.000000663 -0.000002948 15 1 0.000002772 0.000001006 -0.000001109 16 1 0.000002150 0.000000263 -0.000005638 17 9 0.000000945 -0.000000161 0.000002069 18 9 -0.000001117 -0.000001959 -0.000000437 19 9 -0.000000180 0.000000510 -0.000000041 ------------------------------------------------------------------- MAX 0.007935358 RMS 0.001653788 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000042( 1) 3 C 1 0.000007( 2) 2 0.000100( 19) 4 H 1 -0.000002( 3) 2 0.000010( 20) 3 0.000002( 36) 0 5 H 1 0.000002( 4) 2 0.000000( 21) 3 0.000000( 37) 0 6 C 3 0.000025( 5) 1 0.000038( 22) 2 0.000083( 38) 0 7 H 3 -0.000003( 6) 1 0.000005( 23) 2 -0.000005( 39) 0 8 O 2 0.000018( 7) 1 -0.000069( 24) 3 0.000152( 40) 0 9 C 8 -0.000013( 8) 2 0.000024( 25) 1 0.000115( 41) 0 10 O 9 0.000003( 9) 8 -0.000025( 26) 2 0.000110( 42) 0 11 H 2 0.000052( 10) 1 -0.000025( 27) 3 -0.000160( 43) 0 12 H 9 -0.008817( 11) 8 0.000000( 28) 2 0.000016( 44) 0 13 O 6 0.000003( 12) 3 0.000039( 29) 1 0.000031( 45) 0 14 C 6 0.000002( 13) 3 0.000002( 30) 1 -0.000004( 46) 0 15 H 6 0.000001( 14) 3 0.000000( 31) 1 -0.000006( 47) 0 16 H 13 -0.000006( 15) 6 0.000000( 32) 3 0.000002( 48) 0 17 F 14 -0.000002( 16) 6 0.000000( 33) 3 -0.000001( 49) 0 18 F 14 -0.000002( 17) 6 0.000002( 34) 3 -0.000001( 50) 0 19 F 14 -0.000001( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008816794 RMS 0.001235456 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 12 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15032 0.00255 0.00659 0.00894 0.01514 1 R2 -0.51582 0.08211 -0.08927 -0.09290 -0.01575 2 R3 0.10166 -0.00016 -0.00205 -0.00278 0.00223 3 R4 -0.00420 0.00118 0.00004 -0.00146 0.00002 4 R5 -0.00095 0.00073 -0.00296 0.00018 0.00101 5 R6 0.00659 -0.00060 -0.01088 -0.00087 -0.00148 6 R7 -0.00337 -0.00162 0.00127 0.00224 -0.00332 7 R8 0.63665 0.01858 0.00876 0.00131 -0.00004 8 R9 -0.11697 -0.00288 -0.00115 0.00250 0.00068 9 R10 0.10709 0.00207 0.00064 -0.00417 -0.00178 10 R11 0.15696 0.00001 -0.00390 -0.04503 -0.00677 11 R13 -0.01294 0.00089 0.00110 0.00052 -0.00779 12 R14 -0.00193 -0.00057 -0.00169 0.00187 -0.00068 13 R15 -0.00502 -0.00058 -0.00024 0.00068 0.00388 14 R16 0.00681 -0.00128 -0.00435 -0.00084 0.00013 15 R17 0.00639 0.00002 -0.00215 -0.00383 -0.01114 16 R18 0.00191 -0.00007 -0.00057 -0.00668 -0.00283 17 R19 -0.00634 0.00005 0.00121 -0.00357 0.01033 18 A3 -0.32349 -0.04934 0.06272 0.06896 0.00385 19 A4 0.05482 0.00094 0.00913 -0.07449 -0.00095 20 A5 0.10349 0.03920 -0.02496 0.01339 -0.00333 21 A6 -0.00933 0.00430 0.00345 -0.00168 -0.00376 22 A7 -0.01166 -0.00070 0.00430 -0.00003 0.00408 23 A8 -0.05056 -0.02389 0.02283 0.05935 0.00773 24 A9 -0.18636 -0.00374 0.00226 0.01863 0.00264 25 A10 -0.04778 -0.00182 0.00159 0.00071 0.00049 26 A11 0.26250 -0.21639 0.01341 0.02784 0.00176 27 A12 0.10710 0.00244 0.00013 -0.00612 -0.00106 28 A13 -0.02186 -0.00100 -0.00879 -0.00026 0.03426 29 A14 -0.00323 0.00063 0.00914 -0.00252 0.02310 30 A15 -0.02745 -0.00442 -0.01292 0.00942 -0.03704 31 A16 -0.00692 0.00081 0.00742 0.00458 -0.00091 32 A17 -0.01172 0.00020 0.00215 -0.00192 0.00510 33 A18 -0.00593 0.00049 0.00136 -0.00068 0.02127 34 A19 0.00222 -0.00100 -0.00459 -0.00086 -0.02467 35 T4 0.04192 0.00857 -0.00073 -0.03456 -0.00563 36 T5 -0.04407 -0.01381 0.00549 -0.00868 -0.00236 37 T6 0.08403 0.03046 -0.11486 0.03962 -0.01024 38 T7 -0.04513 0.01911 0.00799 0.06055 -0.00070 39 T8 -0.05944 -0.26738 -0.04547 -0.73657 -0.02757 40 T9 0.00249 0.81155 -0.02114 0.13202 0.00260 41 T10 0.00484 -0.02423 0.00178 -0.03447 0.00065 42 T11 0.09461 0.45213 -0.05065 -0.63101 -0.02524 43 T12 0.00080 -0.02072 0.00127 -0.03126 0.00089 44 T13 -0.03554 0.00820 0.47424 -0.02710 -0.02155 45 T14 -0.02208 0.00941 0.49549 -0.03381 0.02669 46 T15 -0.00930 0.01122 0.49579 -0.03469 -0.00894 47 T16 -0.02822 -0.06346 -0.50132 0.04951 0.02512 48 T17 0.00834 -0.00384 -0.00598 0.02218 -0.58665 49 T18 -0.00765 -0.00337 -0.00262 0.02297 -0.56206 50 T19 0.00337 -0.00316 -0.00499 0.02402 -0.57582 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02348 0.05554 0.05845 0.09021 1 R2 0.21753 0.10340 -0.47747 0.56798 0.04284 2 R3 -0.00063 -0.00054 -0.01609 0.01322 0.01999 3 R4 -0.00001 -0.00035 -0.00076 -0.00202 0.00066 4 R5 0.00056 -0.00014 -0.00153 0.00425 -0.00216 5 R6 -0.00390 -0.00211 -0.01345 -0.01434 -0.00158 6 R7 -0.00052 0.00070 -0.00278 -0.00072 -0.00118 7 R8 0.02718 0.00171 -0.19275 0.18647 -0.00224 8 R9 -0.00240 0.00039 0.01485 -0.02387 -0.00899 9 R10 0.00365 -0.00012 -0.01683 0.02638 0.00841 10 R11 -0.00384 -0.00298 -0.05524 0.08508 0.00612 11 R13 0.00640 0.00345 0.00530 0.01499 0.00999 12 R14 0.00622 0.00702 0.00333 -0.02045 -0.00499 13 R15 -0.00351 -0.00258 0.00088 -0.00075 0.00063 14 R16 -0.00764 -0.00570 -0.00245 0.00353 -0.00207 15 R17 0.00216 -0.00113 -0.00958 0.00808 -0.00169 16 R18 0.00309 -0.00079 -0.01155 0.00142 -0.00436 17 R19 0.00765 0.00355 -0.00478 0.00224 0.00000 18 A3 -0.13425 -0.06725 0.23587 -0.28204 -0.03254 19 A4 -0.01798 0.00193 -0.38335 -0.22520 -0.08186 20 A5 0.05993 -0.00733 0.24930 0.39054 -0.06594 21 A6 -0.02420 -0.02295 -0.04283 0.00623 -0.02365 22 A7 0.00630 0.00526 0.04645 0.00614 -0.00106 23 A8 0.05708 -0.07593 -0.12104 0.00029 -0.94484 24 A9 -0.00087 0.00275 0.05877 -0.07051 -0.01309 25 A10 0.00429 0.00444 0.00524 -0.01132 -0.00097 26 A11 -0.04871 0.08179 -0.09148 0.05936 -0.15534 27 A12 0.00028 -0.00232 -0.01753 0.03344 0.00606 28 A13 -0.03009 -0.02560 -0.01805 -0.00994 -0.00753 29 A14 -0.00831 -0.00931 0.00261 0.04502 0.01916 30 A15 0.02816 0.02727 0.02614 -0.03985 0.00662 31 A16 0.01997 0.01539 0.02691 -0.02942 0.00655 32 A17 0.00101 0.00053 -0.00203 -0.00175 0.00088 33 A18 0.00685 0.00661 0.00030 -0.00209 0.00348 34 A19 -0.00731 -0.00608 -0.00520 0.00436 -0.00046 35 T4 0.00920 0.00378 -0.17990 -0.02335 -0.01691 36 T5 -0.03235 -0.01020 -0.12375 -0.12554 0.03616 37 T6 0.17682 0.09240 0.16989 0.32137 0.08935 38 T7 0.01453 -0.03612 0.56856 0.30699 -0.19835 39 T8 -0.15444 0.16356 0.10682 -0.01115 -0.05771 40 T9 -0.15526 0.08201 -0.01011 -0.08084 -0.05082 41 T10 0.38973 -0.49176 0.00505 -0.05515 0.04341 42 T11 0.05676 -0.16108 0.08667 -0.03690 -0.06284 43 T12 0.42316 -0.54515 0.00580 -0.09571 0.05570 44 T13 -0.16302 -0.13804 -0.03135 0.08772 0.02222 45 T14 -0.20382 -0.17594 -0.05273 0.15119 0.02855 46 T15 -0.19796 -0.17308 -0.04664 0.18145 0.03940 47 T16 -0.63142 -0.53007 -0.09166 0.19545 0.02219 48 T17 -0.01591 -0.01512 -0.00536 -0.00262 -0.00472 49 T18 -0.00867 -0.00858 0.00132 -0.00671 -0.00176 50 T19 -0.01071 -0.00996 0.00040 -0.00241 -0.00254 11 12 13 14 15 EIGENVALUES -- 0.13423 0.14376 0.15728 0.17729 0.18314 1 R2 0.19914 -0.16423 0.01061 0.01006 0.03808 2 R3 -0.02973 0.01538 0.03515 0.00688 0.00354 3 R4 -0.02805 -0.02422 -0.00828 -0.00794 0.03337 4 R5 0.02930 0.02152 0.00615 0.00219 -0.03077 5 R6 0.08409 0.04414 0.03439 -0.03708 0.30435 6 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-0.06756 0.01310 0.09263 0.92138 0.01532 15 R17 0.25032 0.21153 -0.45168 0.15290 -0.14249 16 R18 -0.65056 0.33851 0.12277 -0.06440 -0.13907 17 R19 0.30925 -0.40951 0.43207 0.02364 -0.14823 18 A3 -0.02315 -0.02022 -0.03525 0.00408 0.13502 19 A4 -0.00288 -0.00298 0.00525 0.00557 0.02098 20 A5 0.00821 -0.00447 -0.01243 -0.00608 0.01715 21 A6 -0.09349 -0.22467 0.01070 -0.01614 0.00000 22 A7 -0.08076 -0.20307 -0.02598 0.02303 0.01780 23 A8 0.00601 0.01080 0.00833 0.00209 -0.01281 24 A9 -0.00845 -0.00466 -0.01574 0.00695 0.03771 25 A10 0.01341 0.01732 -0.00140 -0.02482 0.37657 26 A11 -0.00118 -0.00216 0.00199 -0.01188 0.12239 27 A12 0.00171 -0.00550 0.00095 -0.00617 0.02023 28 A13 0.12792 0.27616 -0.00260 -0.17648 -0.09667 29 A14 -0.11213 0.07193 0.33664 -0.00299 0.00830 30 A15 -0.01858 -0.03542 0.11342 -0.14942 -0.05831 31 A16 0.11915 0.11257 0.05965 0.05730 -0.00432 32 A17 0.11259 0.05593 -0.27160 0.06669 -0.04477 33 A18 -0.22816 0.16277 0.08194 -0.02830 -0.05002 34 A19 0.10904 -0.18500 0.20718 0.01864 -0.03424 35 T4 -0.01259 -0.01112 -0.00278 -0.00471 0.00968 36 T5 0.01540 0.01439 -0.00076 0.00900 -0.00647 37 T6 -0.03597 0.00500 0.02563 0.01553 0.02034 38 T7 0.00440 0.01508 0.00104 -0.00280 -0.01614 39 T8 0.00552 0.00678 -0.00095 0.00154 -0.03644 40 T9 0.00409 0.00612 -0.00099 0.00077 -0.01004 41 T10 0.00428 0.00364 -0.00340 0.00043 -0.00942 42 T11 -0.00440 -0.00700 0.00405 -0.00435 0.05475 43 T12 -0.00080 -0.00165 -0.00043 -0.00020 0.00132 44 T13 -0.10998 0.14214 0.11910 0.18547 0.08477 45 T14 0.06183 0.01907 0.27565 -0.09690 -0.00919 46 T15 0.03734 -0.14083 -0.37300 -0.07423 -0.07483 47 T16 -0.00412 0.00288 0.00977 0.00392 0.00624 48 T17 -0.08302 0.06840 -0.02048 0.00010 0.00492 49 T18 0.01840 -0.06489 0.06007 -0.01802 -0.00688 50 T19 0.06282 0.00681 -0.01424 0.00338 -0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70504 0.73325 0.78621 1 R2 0.00413 0.00385 0.01651 -0.05375 0.00177 2 R3 0.10482 0.07101 0.50944 -0.70340 -0.09341 3 R4 0.00047 -0.00204 0.00119 -0.00485 -0.00158 4 R5 0.03042 0.00313 0.00202 -0.00308 0.00736 5 R6 -0.17113 -0.01116 0.03496 -0.05549 -0.14107 6 R7 -0.00163 0.00080 -0.00407 0.00138 -0.00223 7 R8 0.00199 0.02794 0.22105 0.12947 -0.01546 8 R9 0.10614 0.22011 -0.18797 -0.10979 0.00817 9 R10 -0.03148 -0.13679 0.20589 0.21847 0.01289 10 R11 0.00628 0.05655 0.09544 0.00090 -0.00008 11 R13 0.06328 0.05697 -0.00237 0.00964 0.24223 12 R14 -0.02211 -0.16726 0.00005 -0.01396 0.05988 13 R15 0.02617 -0.00378 -0.00696 0.01020 -0.00392 14 R16 -0.35670 0.04065 0.00341 -0.01975 0.03733 15 R17 0.15712 -0.52988 -0.00014 -0.03290 -0.04450 16 R18 -0.04069 -0.45790 0.01739 -0.04796 0.22203 17 R19 0.03452 -0.55706 0.01808 -0.03526 -0.08103 18 A3 -0.00187 -0.03393 0.09132 -0.21439 -0.03411 19 A4 0.01271 -0.00275 0.02509 -0.04510 -0.00929 20 A5 -0.02000 0.00063 0.02633 -0.05749 0.00300 21 A6 -0.07500 -0.00101 0.16072 -0.22862 -0.04219 22 A7 0.03888 0.01779 0.11137 -0.15313 0.02142 23 A8 0.01034 0.00800 0.07219 0.03057 -0.00724 24 A9 -0.00908 -0.00994 0.44759 0.23148 -0.00824 25 A10 -0.05209 -0.09146 -0.32393 -0.28825 -0.00162 26 A11 -0.01283 -0.02775 -0.38523 -0.26473 -0.00181 27 A12 -0.00647 0.02006 -0.20163 -0.17340 -0.00368 28 A13 -0.52297 -0.02090 -0.02681 0.03291 -0.49608 29 A14 0.01304 -0.01919 -0.00841 0.01728 -0.43029 30 A15 -0.34736 -0.00186 0.03447 -0.03515 -0.02497 31 A16 -0.04474 0.02610 0.00163 -0.00538 0.10989 32 A17 0.04858 -0.15949 -0.02894 0.01269 -0.07969 33 A18 -0.01748 -0.14309 -0.00970 -0.00352 0.01047 34 A19 0.04193 -0.14654 -0.00910 -0.01133 -0.07964 35 T4 -0.01738 -0.00916 -0.04946 0.06699 -0.00413 36 T5 0.01603 0.01094 0.05452 -0.06558 -0.00324 37 T6 0.04196 -0.01256 0.03652 -0.07287 -0.07402 38 T7 -0.00602 -0.00431 -0.01908 0.03422 0.00745 39 T8 0.00438 0.01085 0.12897 0.09094 -0.00462 40 T9 0.00189 0.00009 0.02179 0.01940 -0.00071 41 T10 0.00076 0.00382 0.02014 0.01867 0.00029 42 T11 -0.00492 -0.00908 -0.14626 -0.11553 -0.00225 43 T12 -0.00101 0.00176 -0.00275 -0.00029 0.00042 44 T13 0.49676 0.05367 -0.05970 0.08937 -0.41546 45 T14 -0.11884 0.02291 0.04911 -0.05542 0.41449 46 T15 -0.33004 -0.07540 0.00449 -0.01884 -0.02657 47 T16 0.03973 -0.00207 -0.00535 0.01445 0.00952 48 T17 0.00472 0.01322 -0.00468 0.01325 -0.14819 49 T18 -0.03373 -0.00473 -0.00128 -0.00158 0.01494 50 T19 -0.00107 -0.00901 0.00762 -0.01151 0.12637 46 47 48 49 50 EIGENVALUES -- 0.83844 0.90337 0.91618 0.98311 1.14359 1 R2 0.04163 0.00277 0.00198 0.00153 0.01870 2 R3 0.07567 -0.00503 0.00419 0.01873 0.02686 3 R4 0.00133 -0.00006 0.00046 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01091 -0.02061 0.00251 -0.00113 0.00381 6 R7 0.00099 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15028 -0.00665 -0.00233 0.00778 -0.09588 8 R9 0.22233 0.00596 0.00448 -0.02421 -0.43136 9 R10 0.75545 0.00132 0.00706 -0.00421 -0.43410 10 R11 -0.20526 0.00189 -0.00112 -0.01131 -0.17107 11 R13 -0.01449 0.02892 -0.00244 0.02451 0.00555 12 R14 -0.00632 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00030 -0.00389 -0.00218 -0.00023 14 R16 0.00488 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02316 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02739 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03129 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10684 0.00154 0.00465 0.01000 0.03988 19 A4 0.01397 -0.00163 -0.00003 0.00361 0.00398 20 A5 0.01597 0.00071 -0.00023 0.00135 0.00416 21 A6 0.03082 -0.00911 0.00673 0.00514 0.00784 22 A7 0.01928 0.00376 0.00221 0.00308 0.00445 23 A8 -0.02113 -0.00177 -0.00102 0.00392 -0.00035 24 A9 -0.37093 -0.00086 -0.00436 -0.01591 -0.42594 25 A10 -0.28009 0.00589 -0.00282 -0.03653 -0.61199 26 A11 0.17121 0.00175 0.00274 -0.00158 0.03221 27 A12 -0.19342 0.00118 -0.00148 -0.00965 -0.15667 28 A13 0.00638 -0.09663 0.01618 -0.06362 0.00352 29 A14 0.00068 -0.09880 0.00200 -0.01179 -0.00318 30 A15 0.00359 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00380 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01937 -0.11381 0.32397 0.51031 -0.02292 33 A18 -0.01770 0.27051 -0.04449 0.57418 -0.02346 34 A19 -0.01287 -0.25439 -0.12840 0.53735 -0.02444 35 T4 -0.00569 -0.00061 -0.00046 -0.00243 -0.00166 36 T5 0.00423 -0.00018 -0.00062 -0.00006 0.00057 37 T6 0.01901 -0.00982 0.00213 0.00046 0.00694 38 T7 -0.00993 0.00213 0.00003 0.00021 -0.00366 39 T8 -0.04876 -0.00166 0.00006 0.00029 -0.00796 40 T9 -0.00725 -0.00021 0.00033 -0.00089 -0.00242 41 T10 -0.00638 -0.00026 0.00067 0.00044 -0.00084 42 T11 0.06675 0.00071 0.00019 0.00136 0.01241 43 T12 -0.00015 -0.00002 0.00008 0.00040 -0.00026 44 T13 -0.01154 -0.09833 0.01280 -0.06747 -0.00434 45 T14 0.00008 0.09411 -0.01544 0.05156 0.00015 46 T15 0.00574 -0.00178 0.00281 0.01104 0.00123 47 T16 -0.00619 0.00117 -0.00082 -0.00067 -0.00636 48 T17 -0.00237 0.69505 0.16384 0.01612 0.00327 49 T18 0.00588 -0.21513 -0.69988 0.05665 -0.00460 50 T19 -0.00539 -0.47713 0.52956 -0.06834 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000002 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000043 STEP TAKEN. STEPSIZE IS 0.005653 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.964144 -0.000042 -0.000501 3.963643 2 2.559388 -0.000007 0.000022 2.559410 3 2.025561 0.000002 -0.000014 2.025547 4 2.020959 -0.000002 0.000002 2.020962 5 2.849419 -0.000025 0.000026 2.849445 6 2.027966 0.000003 0.000003 2.027970 7 3.596129 -0.000018 0.000233 3.596362 8 2.413534 0.000013 -0.000072 2.413462 9 2.373887 -0.000003 0.000073 2.373960 10 1.952836 -0.000052 0.000339 1.953176 11 2.659416 -0.000003 0.000005 2.659421 12 2.856543 -0.000002 0.000022 2.856565 13 2.044067 -0.000001 0.000007 2.044075 14 1.802956 0.000006 0.000000 1.802956 15 2.564213 0.000002 -0.000004 2.564209 16 2.588404 0.000002 -0.000003 2.588401 17 2.558400 0.000001 0.000000 2.558400 18 1.174028 -0.000100 0.000344 1.174373 19 1.877965 -0.000010 -0.000160 1.877805 20 1.713654 0.000000 -0.000157 1.713497 21 2.143615 -0.000038 0.000027 2.143642 22 2.103501 -0.000005 -0.000008 2.103494 23 2.823133 0.000069 -0.000742 2.822391 24 1.776498 -0.000024 -0.000121 1.776377 25 2.118475 0.000025 -0.000067 2.118408 26 1.682731 0.000025 0.001269 1.684000 27 2.062747 0.000000 0.000100 2.062847 28 1.959995 -0.000039 0.000064 1.960059 29 1.940378 -0.000002 -0.000044 1.940334 30 1.899437 0.000000 0.000049 1.899486 31 1.975523 0.000000 0.000017 1.975540 32 1.965869 0.000000 -0.000005 1.965864 33 1.906859 -0.000002 0.000010 1.906869 34 1.955780 0.000000 -0.000004 1.955776 35 -2.040468 -0.000002 -0.000112 -2.040581 36 2.096893 0.000000 0.000048 2.096942 37 1.497730 -0.000083 0.000310 1.498040 38 -1.743710 0.000005 -0.000064 -1.743774 39 3.169821 -0.000152 0.002038 3.171858 40 -1.418017 -0.000115 -0.004087 -1.422103 41 -0.007233 -0.000110 0.000355 -0.006878 42 1.791678 0.000160 -0.002763 1.788916 43 3.135277 -0.000016 0.000350 3.135627 44 -0.307189 -0.000031 -0.000102 -0.307291 45 1.761358 0.000004 -0.000157 1.761200 46 -2.473387 0.000006 -0.000199 -2.473586 47 -1.316942 -0.000002 0.000480 -1.316463 48 -1.086580 0.000001 -0.000006 -1.086586 49 0.989346 0.000001 -0.000001 0.989345 50 3.062179 0.000000 -0.000002 3.062177 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000160 0.000450 YES RMS FORCE 0.000046 0.000300 YES MAXIMUM DISPLACEMENT 0.004087 0.001800 NO RMS DISPLACEMENT 0.000799 0.001200 YES PREDICTED CHANGE IN ENERGY 0.000000 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097470( 1) 3 3 C 1 1.354381( 2) 2 67.287( 19) 4 4 H 1 1.071873( 3) 2 107.590( 20) 3 -116.917( 36) 0 5 5 H 1 1.069447( 4) 2 98.176( 21) 3 120.146( 37) 0 6 6 C 3 1.507861( 5) 1 122.822( 22) 2 85.831( 38) 0 7 7 H 3 1.073155( 6) 1 120.521( 23) 2 -99.911( 39) 0 8 8 O 2 1.903113( 7) 1 161.711( 24) 3 181.734( 40) 0 9 9 C 8 1.277149( 8) 2 101.779( 25) 1 -81.481( 41) 0 10 10 O 9 1.256246( 9) 8 121.376( 26) 2 -0.394( 42) 0 11 11 H 2 1.033576( 10) 1 96.486( 27) 3 102.497( 43) 0 12 12 H 9 1.089950( 11) 8 118.192( 28) 2 179.658( 44) 0 13 13 O 6 1.407305( 12) 3 112.303( 29) 1 -17.606( 45) 0 14 14 C 6 1.511629( 13) 3 111.173( 30) 1 100.909( 46) 0 15 15 H 6 1.081678( 14) 3 108.833( 31) 1 -141.726( 47) 0 16 16 H 13 0.954083( 15) 6 113.190( 32) 3 -75.428( 48) 0 17 17 F 14 1.356921( 16) 6 112.636( 33) 3 -62.257( 49) 0 18 18 F 14 1.369723( 17) 6 109.256( 34) 3 56.685( 50) 0 19 19 F 14 1.353847( 18) 6 112.058( 35) 3 175.450( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097470 3 6 1.249346 0.000000 0.522956 4 1 -0.462542 0.911064 -0.323930 5 1 -0.531621 -0.915403 -0.152094 6 6 1.967696 -1.263797 0.923502 7 1 1.813528 0.910663 0.586622 8 8 -0.596940 -0.018072 3.904449 9 6 -0.891917 1.210024 4.093868 10 8 -0.744098 2.065731 3.186086 11 1 -0.222228 1.002628 2.214224 12 1 -1.277732 1.502223 5.070473 13 8 1.089553 -2.353694 1.070117 14 6 2.971681 -1.677800 -0.127992 15 1 2.525094 -1.075866 1.831256 16 1 0.576393 -2.317263 1.873619 17 9 2.391181 -1.962291 -1.321022 18 9 3.851474 -0.650031 -0.341991 19 9 3.696612 -2.754386 0.257156 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097470 0.000000 3 C 1.354381 2.009965 0.000000 4 H 1.071873 2.628147 2.116085 0.000000 5 H 1.069447 2.486186 2.113173 1.835833 0.000000 6 C 2.514332 2.616718 1.507861 3.491728 2.743150 7 H 2.112420 2.529991 1.073155 2.451449 3.062670 8 O 3.949859 1.903113 3.852739 4.331344 4.155119 9 C 4.361127 2.499055 4.335963 4.448671 4.761874 10 O 3.869376 2.450716 3.915779 3.705771 4.480597 11 H 2.440786 1.033576 2.455846 2.551149 3.061704 12 H 5.440493 3.567635 5.415044 5.487584 5.803171 13 O 2.805736 2.789706 2.421734 3.874405 2.488109 14 C 3.415008 4.074135 2.491020 4.305171 3.585380 15 H 3.299558 2.757618 2.120535 4.185533 3.647318 16 H 3.035191 2.398343 2.765296 4.041126 2.701188 17 F 3.363544 4.610251 2.924830 4.170623 3.317399 18 F 3.920886 4.605145 2.818110 4.587818 4.395225 19 F 4.617111 4.963702 3.694104 5.574204 4.628963 6 7 8 9 10 6 C 0.000000 7 H 2.205795 0.000000 8 O 4.124953 4.204864 0.000000 9 C 4.934409 4.439574 1.277149 0.000000 10 O 4.853748 3.825290 2.209058 1.256246 0.000000 11 H 3.405644 2.608036 2.009751 2.006129 1.532009 12 H 5.948196 5.478207 2.033319 1.089950 2.037945 13 O 1.407305 3.378452 4.041390 5.076355 5.231723 14 C 1.511629 2.924403 5.634743 6.410227 6.229297 15 H 1.081678 2.449845 3.894119 4.692619 4.732105 16 H 1.987017 3.688682 3.284397 4.418958 4.762028 17 F 2.388539 3.496663 6.325694 7.082608 6.809475 18 F 2.350914 2.729709 6.182234 6.755472 6.398591 19 F 2.378029 4.133659 6.262967 7.175758 7.178584 11 12 13 14 15 11 H 0.000000 12 H 3.085747 0.000000 13 O 3.780827 6.039452 0.000000 14 C 4.782439 7.429272 2.331245 0.000000 15 H 3.466206 5.621437 2.067113 2.097716 0.000000 16 H 3.431543 5.314709 0.954083 3.186339 2.310908 17 F 5.302699 8.143401 2.750450 1.356921 3.277275 18 F 5.085328 7.761167 3.539029 1.369723 2.581399 19 F 5.770839 8.125936 2.760112 1.353847 2.582184 16 17 18 19 16 H 0.000000 17 F 3.691231 0.000000 18 F 4.291240 2.193851 0.000000 19 F 3.541157 2.195953 2.193460 0.000000 Interatomic angles: O2-C1-C3= 67.2866 O2-C1-H4=107.5903 C3-C1-H4=120.9808 O2-C1-H5= 98.1762 C3-C1-H5=120.8946 H4-C1-H5=118.0377 C1-C3-C6=122.8217 C1-C3-H7=120.5213 C6-C3-H7=116.4244 C1-O2-O8=161.7111 O2-O8-C9=101.7789 O8-C9-O10=121.3758 C1-O2-H11= 96.4861 O8-O2-H11= 80.4746 O8-C9-H12=118.1924 O10-C9-H12=120.4317 C3-C6-O13=112.3031 C3-C6-C14=111.1729 O13-C6-C14=105.95 C3-C6-H15=108.8325 O13-C6-H15=111.6337 C14-C6-H15=106.8032 C6-O13-H16=113.1901 C6-C14-F17=112.6357 C6-C14-F18=109.2555 F17-C14-F18=107.1419 C6-C14-F19=112.0577 F17-C14-F19=108.2085 F18-C14-F19=107.2891 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0023064 0.3846968 0.3718090 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0322841999 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.403D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 7.44D-15 for orbital 122. Alpha deviation from orthogonality is 8.98D-15 for orbitals 122 121. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678305154 A.U. AFTER 13 CYCLES CONVG = 0.5710D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906276449066D+02 PE=-3.424977510129D+03 EE= 1.067639275868D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18295 KCalc= 0 KAssym= 195702 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000765 -0.000000174 0.000001594 2 8 0.000015392 -0.000023787 -0.000010249 3 6 0.000002101 0.000001455 -0.000002251 4 1 -0.000001039 -0.000000080 0.000000419 5 1 0.000000162 0.000000154 0.000000261 6 6 -0.000002382 0.000000846 0.000000781 7 1 -0.000000354 0.000000482 0.000000458 8 8 -0.000002600 0.000007593 0.000007663 9 6 -0.003122857 0.002350758 0.007902837 10 8 0.000010655 0.000008454 -0.000004295 11 1 -0.000018764 0.000016956 0.000003986 12 1 0.003120205 -0.002364263 -0.007902546 13 8 -0.000000722 0.000001101 0.000000795 14 6 0.000000991 0.000000668 -0.000000764 15 1 -0.000000024 -0.000000155 0.000000162 16 1 -0.000000635 0.000000117 0.000000054 17 9 0.000000540 0.000000193 0.000001192 18 9 -0.000000881 -0.000001107 0.000000173 19 9 -0.000000553 0.000000792 -0.000000272 ------------------------------------------------------------------- MAX 0.007902837 RMS 0.001651744 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 -0.000003( 1) 3 C 1 -0.000002( 2) 2 -0.000010( 19) 4 H 1 0.000000( 3) 2 -0.000001( 20) 3 -0.000002( 36) 0 5 H 1 0.000000( 4) 2 0.000000( 21) 3 0.000000( 37) 0 6 C 3 -0.000003( 5) 1 -0.000006( 22) 2 -0.000011( 38) 0 7 H 3 0.000000( 6) 1 -0.000001( 23) 2 0.000001( 39) 0 8 O 2 0.000002( 7) 1 0.000003( 24) 3 -0.000032( 40) 0 9 C 8 -0.000007( 8) 2 -0.000013( 25) 1 -0.000028( 41) 0 10 O 9 0.000010( 9) 8 -0.000001( 26) 2 -0.000020( 42) 0 11 H 2 0.000021( 10) 1 0.000003( 27) 3 0.000028( 43) 0 12 H 9 -0.008819( 11) 8 0.000001( 28) 2 -0.000003( 44) 0 13 O 6 0.000000( 12) 3 -0.000004( 29) 1 -0.000002( 45) 0 14 C 6 0.000000( 13) 3 0.000000( 30) 1 0.000001( 46) 0 15 H 6 0.000000( 14) 3 0.000000( 31) 1 0.000000( 47) 0 16 H 13 0.000000( 15) 6 0.000000( 32) 3 0.000001( 48) 0 17 F 14 -0.000001( 16) 6 0.000000( 33) 3 0.000000( 49) 0 18 F 14 -0.000001( 17) 6 0.000000( 34) 3 0.000000( 50) 0 19 F 14 -0.000001( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008819050 RMS 0.001234947 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 13 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15079 0.00082 0.00660 0.00896 0.01514 1 R2 0.51658 -0.05714 -0.08976 -0.09334 0.01554 2 R3 -0.10155 -0.00261 -0.00188 -0.00265 -0.00222 3 R4 0.00422 -0.00099 0.00004 -0.00144 -0.00002 4 R5 0.00096 -0.00069 -0.00296 0.00017 -0.00101 5 R6 -0.00653 -0.00003 -0.01085 -0.00095 0.00148 6 R7 0.00334 0.00172 0.00124 0.00220 0.00332 7 R8 -0.63611 -0.02891 0.00941 0.00233 0.00002 8 R9 0.11714 0.00171 -0.00110 0.00252 -0.00067 9 R10 -0.10733 -0.00002 0.00054 -0.00428 0.00177 10 R11 -0.15820 0.01275 -0.00443 -0.04596 0.00674 11 R13 0.01293 -0.00055 0.00109 0.00054 0.00779 12 R14 0.00190 0.00025 -0.00168 0.00188 0.00068 13 R15 0.00499 0.00066 -0.00025 0.00066 -0.00388 14 R16 -0.00683 0.00121 -0.00436 -0.00090 -0.00013 15 R17 -0.00636 -0.00023 -0.00212 -0.00384 0.01114 16 R18 -0.00188 -0.00025 -0.00052 -0.00668 0.00283 17 R19 0.00633 0.00019 0.00122 -0.00358 -0.01033 18 A3 0.32248 0.05098 0.06198 0.06837 -0.00376 19 A4 -0.05423 -0.00242 0.00956 -0.07464 0.00097 20 A5 -0.10269 -0.04188 -0.02460 0.01440 0.00325 21 A6 0.00953 -0.00550 0.00355 -0.00150 0.00376 22 A7 0.01162 0.00166 0.00424 -0.00006 -0.00408 23 A8 0.05180 0.03296 0.02147 0.05784 -0.00767 24 A9 0.18667 0.00203 0.00226 0.01873 -0.00263 25 A10 0.04790 0.00045 0.00166 0.00078 -0.00049 26 A11 -0.26649 0.20815 0.01224 0.02310 -0.00132 27 A12 -0.10726 -0.00134 0.00010 -0.00615 0.00105 28 A13 0.02184 0.00088 -0.00879 -0.00036 -0.03425 29 A14 0.00326 0.00042 0.00910 -0.00251 -0.02310 30 A15 0.02726 0.00442 -0.01299 0.00927 0.03705 31 A16 0.00689 -0.00124 0.00744 0.00472 0.00091 32 A17 0.01171 0.00014 0.00214 -0.00192 -0.00510 33 A18 0.00591 -0.00031 0.00136 -0.00066 -0.02127 34 A19 -0.00222 0.00098 -0.00459 -0.00092 0.02467 35 T4 -0.04143 -0.01064 -0.00039 -0.03437 0.00563 36 T5 0.04381 0.01455 0.00539 -0.00907 0.00239 37 T6 -0.08378 -0.03941 -0.11429 0.04031 0.01019 38 T7 0.04520 -0.01585 0.00764 0.06111 0.00064 39 T8 0.05406 0.23025 -0.04049 -0.74182 0.02819 40 T9 0.01431 -0.82408 -0.01557 0.15298 -0.00414 41 T10 -0.00506 0.02345 0.00173 -0.03528 -0.00063 42 T11 -0.08620 -0.45496 -0.04373 -0.62105 0.02440 43 T12 -0.00147 0.01896 0.00134 -0.03182 -0.00088 44 T13 0.03603 -0.00309 0.47431 -0.02359 0.02147 45 T14 0.02260 -0.00333 0.49554 -0.03021 -0.02678 46 T15 0.00991 -0.00517 0.49586 -0.03104 0.00885 47 T16 0.02636 0.06835 -0.50265 0.04360 -0.02495 48 T17 -0.00832 0.00303 -0.00609 0.02210 0.58666 49 T18 0.00764 0.00301 -0.00274 0.02292 0.56206 50 T19 -0.00336 0.00256 -0.00512 0.02397 0.57582 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02349 0.05564 0.05840 0.09035 1 R2 0.21787 0.10310 0.47389 0.57314 0.04009 2 R3 -0.00064 -0.00055 0.01617 0.01326 0.01945 3 R4 -0.00001 -0.00036 0.00077 -0.00199 0.00068 4 R5 0.00056 -0.00015 0.00150 0.00427 -0.00218 5 R6 -0.00391 -0.00208 0.01351 -0.01429 -0.00143 6 R7 -0.00053 0.00071 0.00276 -0.00072 -0.00121 7 R8 0.02724 0.00150 0.19233 0.18777 -0.00542 8 R9 -0.00241 0.00039 -0.01461 -0.02410 -0.00935 9 R10 0.00366 -0.00010 0.01650 0.02665 0.00894 10 R11 -0.00383 -0.00277 0.05368 0.08614 0.00922 11 R13 0.00641 0.00343 -0.00536 0.01500 0.00994 12 R14 0.00622 0.00702 -0.00318 -0.02046 -0.00489 13 R15 -0.00351 -0.00257 -0.00087 -0.00076 0.00062 14 R16 -0.00765 -0.00568 0.00240 0.00350 -0.00211 15 R17 0.00216 -0.00112 0.00952 0.00813 -0.00180 16 R18 0.00309 -0.00078 0.01154 0.00148 -0.00446 17 R19 0.00765 0.00356 0.00476 0.00229 0.00004 18 A3 -0.13441 -0.06699 -0.23455 -0.28405 -0.02928 19 A4 -0.01808 0.00228 0.38458 -0.22284 -0.08296 20 A5 0.06013 -0.00788 -0.25172 0.38856 -0.06800 21 A6 -0.02419 -0.02299 0.04298 0.00650 -0.02451 22 A7 0.00630 0.00527 -0.04670 0.00582 -0.00018 23 A8 0.05682 -0.07505 0.11632 -0.00265 -0.94540 24 A9 -0.00088 0.00272 -0.05820 -0.07112 -0.01328 25 A10 0.00428 0.00444 -0.00507 -0.01149 -0.00150 26 A11 -0.04964 0.08404 0.08784 0.05603 -0.15726 27 A12 0.00029 -0.00232 0.01721 0.03377 0.00672 28 A13 -0.03010 -0.02558 0.01816 -0.00982 -0.00763 29 A14 -0.00831 -0.00931 -0.00293 0.04501 0.01905 30 A15 0.02815 0.02729 -0.02587 -0.03998 0.00699 31 A16 0.01998 0.01534 -0.02663 -0.02952 0.00685 32 A17 0.00101 0.00054 0.00205 -0.00171 0.00091 33 A18 0.00685 0.00661 -0.00027 -0.00205 0.00353 34 A19 -0.00732 -0.00606 0.00513 0.00436 -0.00048 35 T4 0.00920 0.00383 0.18025 -0.02223 -0.01879 36 T5 -0.03242 -0.00999 0.12467 -0.12462 0.03604 37 T6 0.17700 0.09179 -0.17054 0.32055 0.08590 38 T7 0.01469 -0.03660 -0.57169 0.30264 -0.19525 39 T8 -0.15575 0.16670 -0.11041 -0.01676 -0.05949 40 T9 -0.15176 0.07307 0.02443 -0.06845 -0.05722 41 T10 0.38959 -0.49155 -0.00433 -0.05570 0.04316 42 T11 0.05849 -0.16504 -0.08182 -0.03117 -0.06010 43 T12 0.42305 -0.54511 -0.00376 -0.09589 0.05288 44 T13 -0.16284 -0.13849 0.03156 0.08860 0.02135 45 T14 -0.20363 -0.17639 0.05254 0.15220 0.02713 46 T15 -0.19777 -0.17355 0.04625 0.18241 0.03783 47 T16 -0.63184 -0.52893 0.08912 0.19484 0.02113 48 T17 -0.01589 -0.01512 0.00535 -0.00262 -0.00476 49 T18 -0.00865 -0.00860 -0.00129 -0.00670 -0.00169 50 T19 -0.01069 -0.00998 -0.00039 -0.00242 -0.00253 11 12 13 14 15 EIGENVALUES -- 0.13419 0.14373 0.15734 0.17767 0.18313 1 R2 0.20009 0.16367 -0.01127 0.00856 0.03805 2 R3 -0.02999 -0.01544 -0.03522 0.00611 0.00372 3 R4 -0.02795 0.02434 0.00835 -0.00788 0.03329 4 R5 0.02922 -0.02163 -0.00620 0.00206 -0.03073 5 R6 0.08382 -0.04454 -0.03410 -0.03771 0.30393 6 R7 -0.00191 0.00443 0.00070 0.00623 -0.04663 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0.45169 0.15291 0.14249 16 R18 0.65050 0.33861 -0.12277 -0.06439 0.13917 17 R19 -0.30920 -0.40962 -0.43205 0.02366 0.14823 18 A3 0.02321 -0.02012 0.03522 0.00406 -0.13473 19 A4 0.00289 -0.00297 -0.00525 0.00556 -0.02102 20 A5 -0.00821 -0.00447 0.01243 -0.00609 -0.01720 21 A6 0.09359 -0.22453 -0.01071 -0.01614 0.00003 22 A7 0.08082 -0.20300 0.02598 0.02303 -0.01783 23 A8 -0.00607 0.01070 -0.00830 0.00209 0.01236 24 A9 0.00839 -0.00478 0.01578 0.00696 -0.03814 25 A10 -0.01338 0.01741 0.00134 -0.02487 -0.37638 26 A11 0.00129 -0.00196 -0.00207 -0.01190 -0.12153 27 A12 -0.00167 -0.00541 -0.00098 -0.00618 -0.02000 28 A13 -0.12797 0.27612 0.00261 -0.17647 0.09667 29 A14 0.11211 0.07193 -0.33664 -0.00299 -0.00837 30 A15 0.01858 -0.03542 -0.11341 -0.14942 0.05829 31 A16 -0.11916 0.11256 -0.05966 0.05730 0.00435 32 A17 -0.11260 0.05592 0.27160 0.06669 0.04475 33 A18 0.22813 0.16281 -0.08194 -0.02829 0.05008 34 A19 -0.10902 -0.18503 -0.20718 0.01864 0.03423 35 T4 0.01260 -0.01109 0.00277 -0.00471 -0.00967 36 T5 -0.01541 0.01437 0.00077 0.00901 0.00644 37 T6 0.03602 0.00510 -0.02566 0.01553 -0.02008 38 T7 -0.00441 0.01507 -0.00103 -0.00280 0.01611 39 T8 -0.00534 0.00712 0.00086 0.00154 0.03755 40 T9 -0.00424 0.00596 0.00104 0.00072 0.00852 41 T10 -0.00418 0.00386 0.00335 0.00041 0.00985 42 T11 0.00418 -0.00739 -0.00394 -0.00435 -0.05616 43 T12 0.00081 -0.00165 0.00043 -0.00020 -0.00119 44 T13 0.10996 0.14216 -0.11911 0.18546 -0.08481 45 T14 -0.06182 0.01908 -0.27565 -0.09691 0.00921 46 T15 -0.03734 -0.14087 0.37302 -0.07422 0.07468 47 T16 0.00414 0.00292 -0.00978 0.00393 -0.00603 48 T17 0.08300 0.06841 0.02048 0.00010 -0.00493 49 T18 -0.01839 -0.06490 -0.06007 -0.01801 0.00688 50 T19 -0.06282 0.00680 0.01424 0.00338 0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70517 0.73325 0.78624 1 R2 -0.00412 0.00384 -0.01629 0.05378 0.00186 2 R3 -0.10481 0.07099 -0.50978 0.70306 -0.09364 3 R4 -0.00047 -0.00204 -0.00118 0.00486 -0.00158 4 R5 -0.03042 0.00313 -0.00204 0.00307 0.00735 5 R6 0.17113 -0.01115 -0.03502 0.05547 -0.14112 6 R7 0.00163 0.00080 0.00410 -0.00138 -0.00223 7 R8 -0.00199 0.02793 -0.22105 -0.12963 -0.01562 8 R9 -0.10611 0.22016 0.18736 0.10985 0.00811 9 R10 0.03147 -0.13681 -0.20592 -0.21867 0.01238 10 R11 -0.00629 0.05653 -0.09533 -0.00095 -0.00004 11 R13 -0.06329 0.05698 0.00211 -0.00969 0.24220 12 R14 0.02211 -0.16725 -0.00015 0.01395 0.05987 13 R15 -0.02617 -0.00378 0.00697 -0.01019 -0.00392 14 R16 0.35670 0.04065 -0.00343 0.01974 0.03733 15 R17 -0.15711 -0.52988 0.00012 0.03291 -0.04449 16 R18 0.04069 -0.45789 -0.01767 0.04790 0.22201 17 R19 -0.03452 -0.55705 -0.01803 0.03526 -0.08102 18 A3 0.00185 -0.03393 -0.09187 0.21426 -0.03434 19 A4 -0.01271 -0.00275 -0.02508 0.04509 -0.00929 20 A5 0.02000 0.00062 -0.02632 0.05748 0.00301 21 A6 0.07500 -0.00101 -0.16102 0.22849 -0.04232 22 A7 -0.03888 0.01779 -0.11152 0.15305 0.02136 23 A8 -0.01032 0.00800 -0.07160 -0.03053 -0.00706 24 A9 0.00909 -0.00997 -0.44702 -0.23173 -0.00834 25 A10 0.05207 -0.09147 0.32396 0.28852 -0.00119 26 A11 0.01279 -0.02774 0.38412 0.26486 -0.00193 27 A12 0.00646 0.02007 0.20141 0.17353 -0.00349 28 A13 0.52298 -0.02090 0.02708 -0.03282 -0.49609 29 A14 -0.01304 -0.01920 0.00882 -0.01719 -0.43025 30 A15 0.34736 -0.00186 -0.03448 0.03513 -0.02499 31 A16 0.04474 0.02610 -0.00174 0.00535 0.10988 32 A17 -0.04858 -0.15949 0.02901 -0.01265 -0.07967 33 A18 0.01748 -0.14309 0.00961 0.00352 0.01045 34 A19 -0.04193 -0.14654 0.00916 0.01136 -0.07962 35 T4 0.01738 -0.00916 0.04951 -0.06695 -0.00410 36 T5 -0.01603 0.01093 -0.05456 0.06555 -0.00327 37 T6 -0.04197 -0.01256 -0.03696 0.07279 -0.07420 38 T7 0.00602 -0.00431 0.01916 -0.03420 0.00748 39 T8 -0.00442 0.01086 -0.13070 -0.09130 -0.00540 40 T9 -0.00181 0.00011 -0.01997 -0.01914 0.00004 41 T10 -0.00077 0.00384 -0.02090 -0.01880 0.00001 42 T11 0.00497 -0.00909 0.14836 0.11596 -0.00130 43 T12 0.00100 0.00175 0.00257 0.00026 0.00034 44 T13 -0.49676 0.05366 0.06013 -0.08925 -0.41540 45 T14 0.11884 0.02291 -0.04941 0.05532 0.41448 46 T15 0.33005 -0.07540 -0.00435 0.01886 -0.02652 47 T16 -0.03974 -0.00207 0.00509 -0.01449 0.00941 48 T17 -0.00472 0.01322 0.00477 -0.01323 -0.14821 49 T18 0.03373 -0.00473 0.00127 0.00158 0.01494 50 T19 0.00107 -0.00901 -0.00769 0.01149 0.12639 46 47 48 49 50 EIGENVALUES -- 0.83846 0.90337 0.91618 0.98311 1.14359 1 R2 0.04178 0.00278 0.00198 0.00154 0.01871 2 R3 0.07552 -0.00504 0.00419 0.01873 0.02685 3 R4 0.00134 -0.00005 0.00045 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01080 -0.02062 0.00252 -0.00114 0.00381 6 R7 0.00100 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15046 -0.00668 -0.00233 0.00776 -0.09588 8 R9 0.22238 0.00598 0.00448 -0.02421 -0.43135 9 R10 0.75535 0.00136 0.00705 -0.00421 -0.43410 10 R11 -0.20538 0.00187 -0.00112 -0.01133 -0.17108 11 R13 -0.01441 0.02892 -0.00244 0.02451 0.00555 12 R14 -0.00631 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00029 -0.00389 -0.00219 -0.00023 14 R16 0.00490 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02318 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02729 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03133 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10661 0.00152 0.00465 0.00998 0.03987 19 A4 0.01400 -0.00163 -0.00003 0.00362 0.00398 20 A5 0.01601 0.00072 -0.00023 0.00136 0.00416 21 A6 0.03072 -0.00912 0.00673 0.00514 0.00784 22 A7 0.01926 0.00376 0.00221 0.00308 0.00444 23 A8 -0.02087 -0.00174 -0.00102 0.00395 -0.00033 24 A9 -0.37104 -0.00089 -0.00436 -0.01592 -0.42594 25 A10 -0.27992 0.00589 -0.00283 -0.03652 -0.61199 26 A11 0.17092 0.00173 0.00274 -0.00162 0.03218 27 A12 -0.19339 0.00117 -0.00147 -0.00965 -0.15667 28 A13 0.00613 -0.09665 0.01619 -0.06363 0.00352 29 A14 0.00052 -0.09881 0.00200 -0.01179 -0.00318 30 A15 0.00356 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00376 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01938 -0.11381 0.32397 0.51031 -0.02292 33 A18 -0.01773 0.27050 -0.04449 0.57418 -0.02346 34 A19 -0.01289 -0.25440 -0.12839 0.53735 -0.02444 35 T4 -0.00566 -0.00061 -0.00046 -0.00242 -0.00166 36 T5 0.00420 -0.00019 -0.00062 -0.00006 0.00057 37 T6 0.01879 -0.00984 0.00213 0.00045 0.00693 38 T7 -0.00989 0.00214 0.00003 0.00022 -0.00366 39 T8 -0.04966 -0.00177 0.00007 0.00020 -0.00802 40 T9 -0.00603 -0.00009 0.00032 -0.00075 -0.00232 41 T10 -0.00665 -0.00030 0.00067 0.00042 -0.00085 42 T11 0.06789 0.00085 0.00018 0.00148 0.01249 43 T12 -0.00027 -0.00003 0.00008 0.00038 -0.00027 44 T13 -0.01168 -0.09834 0.01280 -0.06747 -0.00434 45 T14 0.00029 0.09412 -0.01544 0.05157 0.00015 46 T15 0.00580 -0.00178 0.00281 0.01104 0.00124 47 T16 -0.00635 0.00115 -0.00082 -0.00069 -0.00637 48 T17 -0.00248 0.69505 0.16384 0.01613 0.00327 49 T18 0.00590 -0.21513 -0.69988 0.05665 -0.00460 50 T19 -0.00529 -0.47712 0.52956 -0.06835 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000000 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000003 STEP TAKEN. STEPSIZE IS 0.004057 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.963643 0.000003 -0.000094 3.963549 2 2.559410 0.000002 -0.000026 2.559383 3 2.025547 0.000000 -0.000003 2.025544 4 2.020962 0.000000 -0.000003 2.020959 5 2.849445 0.000003 -0.000004 2.849441 6 2.027970 0.000000 0.000008 2.027977 7 3.596362 -0.000002 -0.000176 3.596186 8 2.413462 0.000007 0.000000 2.413462 9 2.373960 -0.000010 0.000012 2.373972 10 1.953176 -0.000021 0.000123 1.953299 11 2.659421 0.000000 0.000000 2.659421 12 2.856565 0.000000 -0.000001 2.856564 13 2.044075 0.000000 0.000003 2.044078 14 1.802956 0.000000 0.000004 1.802960 15 2.564209 0.000001 -0.000002 2.564207 16 2.588401 0.000001 -0.000003 2.588398 17 2.558400 0.000001 0.000002 2.558402 18 1.174373 0.000010 0.000218 1.174591 19 1.877805 0.000001 -0.000014 1.877791 20 1.713497 0.000000 -0.000187 1.713310 21 2.143642 0.000006 -0.000029 2.143613 22 2.103494 0.000001 0.000012 2.103506 23 2.822391 -0.000003 0.000198 2.822589 24 1.776377 0.000013 -0.000001 1.776376 25 2.118408 0.000001 -0.000006 2.118402 26 1.684000 -0.000003 0.000794 1.684794 27 2.062847 -0.000001 0.000000 2.062847 28 1.960059 0.000004 0.000002 1.960061 29 1.940334 0.000000 0.000008 1.940342 30 1.899486 0.000000 0.000017 1.899503 31 1.975540 0.000000 -0.000007 1.975532 32 1.965864 0.000000 0.000003 1.965866 33 1.906869 0.000000 0.000000 1.906869 34 1.955776 0.000000 0.000004 1.955780 35 -2.040581 0.000002 -0.000054 -2.040634 36 2.096942 0.000000 0.000064 2.097005 37 1.498040 0.000011 -0.000221 1.497819 38 -1.743774 -0.000001 -0.000047 -1.743821 39 3.171858 0.000032 0.000704 3.172562 40 -1.422103 0.000028 -0.003398 -1.425501 41 -0.006878 0.000020 0.000087 -0.006791 42 1.788916 -0.000028 -0.001858 1.787058 43 3.135627 0.000003 0.000062 3.135688 44 -0.307291 0.000002 0.000039 -0.307252 45 1.761200 -0.000001 0.000045 1.761245 46 -2.473586 0.000000 0.000037 -2.473549 47 -1.316463 -0.000001 0.000280 -1.316183 48 -1.086586 0.000000 0.000009 -1.086576 49 0.989345 0.000000 0.000012 0.989357 50 3.062177 0.000000 0.000008 3.062185 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000032 0.000450 YES RMS FORCE 0.000009 0.000300 YES MAXIMUM DISPLACEMENT 0.003398 0.001800 NO RMS DISPLACEMENT 0.000574 0.001200 YES PREDICTED CHANGE IN ENERGY 0.000000 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097420( 1) 3 3 C 1 1.354367( 2) 2 67.299( 19) 4 4 H 1 1.071872( 3) 2 107.590( 20) 3 -116.920( 36) 0 5 5 H 1 1.069446( 4) 2 98.165( 21) 3 120.150( 37) 0 6 6 C 3 1.507859( 5) 1 122.820( 22) 2 85.819( 38) 0 7 7 H 3 1.073159( 6) 1 120.522( 23) 2 -99.914( 39) 0 8 8 O 2 1.903020( 7) 1 161.722( 24) 3 181.774( 40) 0 9 9 C 8 1.277149( 8) 2 101.779( 25) 1 -81.675( 41) 0 10 10 O 9 1.256252( 9) 8 121.376( 26) 2 -0.389( 42) 0 11 11 H 2 1.033641( 10) 1 96.532( 27) 3 102.391( 43) 0 12 12 H 9 1.089950( 11) 8 118.192( 28) 2 179.662( 44) 0 13 13 O 6 1.407305( 12) 3 112.303( 29) 1 -17.604( 45) 0 14 14 C 6 1.511629( 13) 3 111.173( 30) 1 100.912( 46) 0 15 15 H 6 1.081679( 14) 3 108.833( 31) 1 -141.724( 47) 0 16 16 H 13 0.954085( 15) 6 113.190( 32) 3 -75.412( 48) 0 17 17 F 14 1.356920( 16) 6 112.636( 33) 3 -62.256( 49) 0 18 18 F 14 1.369721( 17) 6 109.256( 34) 3 56.686( 50) 0 19 19 F 14 1.353848( 18) 6 112.058( 35) 3 175.450( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097420 3 6 1.249447 0.000000 0.522678 4 1 -0.462592 0.911042 -0.323915 5 1 -0.531693 -0.915393 -0.151896 6 6 1.967742 -1.263798 0.923311 7 1 1.813672 0.910653 0.586187 8 8 -0.596540 -0.018481 3.904429 9 6 -0.888374 1.210154 4.095216 10 8 -0.738690 2.066430 3.188267 11 1 -0.220359 1.003011 2.214998 12 1 -1.273172 1.502302 5.072237 13 8 1.089518 -2.353583 1.070278 14 6 2.971499 -1.678092 -0.128284 15 1 2.525334 -1.075783 1.830930 16 1 0.576336 -2.316830 1.873753 17 9 2.390767 -1.962723 -1.321166 18 9 3.851370 -0.650458 -0.342608 19 9 3.696383 -2.754692 0.256919 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097420 0.000000 3 C 1.354367 2.010207 0.000000 4 H 1.071872 2.628089 2.116080 0.000000 5 H 1.069446 2.485973 2.113162 1.835818 0.000000 6 C 2.514299 2.616816 1.507859 3.491708 2.743106 7 H 2.112418 2.530320 1.073159 2.451462 3.062670 8 O 3.949781 1.903020 3.852824 4.331379 4.154808 9 C 4.361705 2.498974 4.335641 4.449660 4.762680 10 O 3.870509 2.450661 3.915123 3.707637 4.482276 11 H 2.441476 1.033641 2.455668 2.552099 3.062578 12 H 5.441091 3.567550 5.414703 5.488632 5.804016 13 O 2.805690 2.789520 2.421734 3.874350 2.488056 14 C 3.415005 4.074256 2.491025 4.305214 3.585334 15 H 3.299534 2.757832 2.120547 4.185514 3.647291 16 H 3.034932 2.397893 2.765173 4.040825 2.700927 17 F 3.363559 4.610290 2.924834 4.170694 3.317358 18 F 3.920908 4.605418 2.818122 4.587908 4.395202 19 F 4.617096 4.963770 3.694110 5.574230 4.628906 6 7 8 9 10 6 C 0.000000 7 H 2.205817 0.000000 8 O 4.124733 4.205133 0.000000 9 C 4.933439 4.438923 1.277149 0.000000 10 O 4.852341 3.823767 2.209060 1.256252 0.000000 11 H 3.405094 2.607458 2.009760 2.006084 1.531920 12 H 5.947136 5.477527 2.033319 1.089950 2.037954 13 O 1.407305 3.378458 4.040781 5.075680 5.231131 14 C 1.511629 2.924488 5.634536 6.409254 6.227877 15 H 1.081679 2.449852 3.894020 4.691045 4.729663 16 H 1.987014 3.688559 3.283549 4.418132 4.761324 17 F 2.388540 3.496759 6.325419 7.082168 6.809005 18 F 2.350912 2.729824 6.182283 6.754356 6.396655 19 F 2.378033 4.133735 6.262617 7.174435 7.176760 11 12 13 14 15 11 H 0.000000 12 H 3.085697 0.000000 13 O 3.780593 6.038694 0.000000 14 C 4.781970 7.428160 2.331243 0.000000 15 H 3.465216 5.619719 2.067107 2.097703 0.000000 16 H 3.431110 5.313826 0.954085 3.186369 2.310979 17 F 5.302642 8.142877 2.750459 1.356920 3.277267 18 F 5.084710 7.759887 3.539026 1.369721 2.581383 19 F 5.770205 8.124393 2.760106 1.353848 2.582169 16 17 18 19 16 H 0.000000 17 F 3.691214 0.000000 18 F 4.291258 2.193849 0.000000 19 F 3.541266 2.195951 2.193456 0.000000 Interatomic angles: O2-C1-C3= 67.2991 O2-C1-H4=107.5895 C3-C1-H4=120.9817 O2-C1-H5= 98.1654 C3-C1-H5=120.8949 H4-C1-H5=118.0364 C1-C3-C6=122.82 C1-C3-H7=120.522 C6-C3-H7=116.4261 C1-O2-O8=161.7224 O2-O8-C9=101.7789 O8-C9-O10=121.3755 C1-O2-H11= 96.5316 O8-O2-H11= 80.4786 O8-C9-H12=118.1924 O10-C9-H12=120.432 C3-C6-O13=112.3032 C3-C6-C14=111.1734 O13-C6-C14=105.95 C3-C6-H15=108.8335 O13-C6-H15=111.6331 C14-C6-H15=106.8021 C6-O13-H16=113.1897 C6-C14-F17=112.6358 C6-C14-F18=109.2555 F17-C14-F18=107.1419 C6-C14-F19=112.0579 F17-C14-F19=108.2083 F18-C14-F19=107.2888 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0014675 0.3847616 0.3719034 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0454310599 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.404D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 1.35D-14 for orbital 122. Alpha deviation from orthogonality is 1.04D-14 for orbitals 122 98. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678305133 A.U. AFTER 13 CYCLES CONVG = 0.7621D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906275915875D+02 PE=-3.425003929027D+03 EE= 1.067652601247D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18297 KCalc= 0 KAssym= 195700 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002155 0.000008905 -0.000001214 2 8 -0.000010115 -0.000011335 0.000007804 3 6 -0.000001179 -0.000000510 0.000000585 4 1 0.000001260 -0.000000056 -0.000001205 5 1 -0.000000100 -0.000000016 -0.000000567 6 6 0.000001659 -0.000000863 -0.000000065 7 1 0.000000303 -0.000000424 -0.000000453 8 8 0.000003589 0.000006498 -0.000006209 9 6 -0.003113985 0.002370776 0.007908113 10 8 -0.000011578 -0.000006216 -0.000001021 11 1 0.000014998 -0.000000684 0.000002558 12 1 0.003115726 -0.002364257 -0.007906751 13 8 0.000000835 -0.000001322 -0.000000818 14 6 -0.000000283 -0.000000439 -0.000000260 15 1 -0.000000051 0.000000053 -0.000000216 16 1 0.000000811 -0.000000018 -0.000000186 17 9 0.000000095 -0.000000113 -0.000000067 18 9 0.000000037 0.000000040 -0.000000006 19 9 0.000000133 -0.000000019 -0.000000023 ------------------------------------------------------------------- MAX 0.007908113 RMS 0.001652594 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000004( 1) 3 C 1 0.000002( 2) 2 0.000012( 19) 4 H 1 0.000000( 3) 2 0.000003( 20) 3 0.000002( 36) 0 5 H 1 0.000000( 4) 2 0.000001( 21) 3 0.000000( 37) 0 6 C 3 0.000003( 5) 1 0.000006( 22) 2 0.000010( 38) 0 7 H 3 0.000000( 6) 1 0.000001( 23) 2 -0.000001( 39) 0 8 O 2 -0.000004( 7) 1 -0.000007( 24) 3 0.000031( 40) 0 9 C 8 0.000003( 8) 2 0.000005( 25) 1 0.000040( 41) 0 10 O 9 -0.000005( 9) 8 -0.000003( 26) 2 0.000025( 42) 0 11 H 2 -0.000004( 10) 1 0.000006( 27) 3 -0.000028( 43) 0 12 H 9 -0.008821( 11) 8 0.000000( 28) 2 0.000003( 44) 0 13 O 6 0.000000( 12) 3 0.000005( 29) 1 0.000003( 45) 0 14 C 6 0.000000( 13) 3 0.000001( 30) 1 -0.000001( 46) 0 15 H 6 0.000000( 14) 3 0.000000( 31) 1 0.000000( 47) 0 16 H 13 -0.000001( 15) 6 -0.000001( 32) 3 -0.000001( 48) 0 17 F 14 0.000000( 16) 6 0.000000( 33) 3 0.000000( 49) 0 18 F 14 0.000000( 17) 6 0.000000( 34) 3 0.000000( 50) 0 19 F 14 0.000000( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008821234 RMS 0.001235256 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 14 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15102 0.00238 0.00661 0.00895 0.01514 1 R2 0.51548 -0.08045 0.09217 0.09310 0.01534 2 R3 -0.10157 -0.00058 0.00186 0.00257 -0.00223 3 R4 0.00419 -0.00130 -0.00001 0.00143 -0.00003 4 R5 0.00095 -0.00068 0.00298 -0.00018 -0.00101 5 R6 -0.00649 0.00105 0.01081 0.00092 0.00148 6 R7 0.00337 0.00172 -0.00128 -0.00218 0.00333 7 R8 -0.63644 -0.02066 -0.00910 -0.00293 -0.00006 8 R9 0.11715 0.00094 0.00108 -0.00247 -0.00067 9 R10 -0.10732 0.00009 -0.00053 0.00427 0.00177 10 R11 -0.15778 0.01311 0.00417 0.04608 0.00675 11 R13 0.01292 -0.00081 -0.00106 -0.00054 0.00779 12 R14 0.00191 0.00090 0.00165 -0.00189 0.00068 13 R15 0.00500 0.00065 0.00024 -0.00065 -0.00387 14 R16 -0.00681 0.00127 0.00433 0.00092 -0.00012 15 R17 -0.00637 -0.00051 0.00214 0.00385 0.01114 16 R18 -0.00188 -0.00041 0.00054 0.00668 0.00283 17 R19 0.00634 -0.00019 -0.00120 0.00359 -0.01033 18 A3 0.32357 0.05561 -0.06341 -0.06778 -0.00361 19 A4 -0.05421 -0.00243 -0.00949 0.07457 0.00095 20 A5 -0.10348 -0.04200 0.02556 -0.01494 0.00315 21 A6 0.00953 -0.00310 -0.00354 0.00136 0.00374 22 A7 0.01164 0.00015 -0.00422 0.00012 -0.00408 23 A8 0.05233 0.01521 -0.02137 -0.05694 -0.00759 24 A9 0.18666 0.00152 -0.00230 -0.01868 -0.00261 25 A10 0.04782 -0.00168 -0.00158 -0.00072 -0.00048 26 A11 -0.26206 0.22547 -0.01753 -0.02070 -0.00080 27 A12 -0.10718 0.00084 -0.00016 0.00607 0.00105 28 A13 0.02193 0.00257 0.00870 0.00032 -0.03425 29 A14 0.00327 -0.00088 -0.00905 0.00254 -0.02310 30 A15 0.02732 0.00508 0.01287 -0.00921 0.03706 31 A16 0.00685 -0.00135 -0.00742 -0.00472 0.00091 32 A17 0.01172 0.00003 -0.00214 0.00192 -0.00510 33 A18 0.00590 -0.00038 -0.00135 0.00066 -0.02127 34 A19 -0.00220 0.00092 0.00458 0.00094 0.02467 35 T4 -0.04158 -0.00958 0.00059 0.03419 0.00559 36 T5 0.04410 0.01534 -0.00576 0.00923 0.00243 37 T6 -0.08436 -0.02888 0.11479 -0.04104 0.01009 38 T7 0.04484 -0.02003 -0.00712 -0.06118 0.00062 39 T8 0.05850 0.24909 0.03472 0.74418 0.02862 40 T9 -0.00091 -0.79277 0.03201 -0.16483 -0.00608 41 T10 -0.00407 0.02497 -0.00216 0.03557 -0.00062 42 T11 -0.09607 -0.48610 0.05511 0.61539 0.02315 43 T12 -0.00087 0.02169 -0.00173 0.03202 -0.00089 44 T13 0.03621 -0.01269 -0.47417 0.02369 0.02149 45 T14 0.02277 -0.01436 -0.49535 0.03031 -0.02675 46 T15 0.01003 -0.01682 -0.49560 0.03114 0.00887 47 T16 0.02766 0.08241 0.50085 -0.04308 -0.02484 48 T17 -0.00827 0.00219 0.00608 -0.02197 0.58667 49 T18 0.00769 0.00210 0.00274 -0.02279 0.56207 50 T19 -0.00333 0.00159 0.00512 -0.02384 0.57583 6 7 8 9 10 EIGENVALUES -- 0.02129 0.02349 0.05567 0.05844 0.09039 1 R2 0.21642 0.10352 0.46629 -0.57768 -0.03984 2 R3 -0.00066 -0.00056 0.01605 -0.01349 -0.01943 3 R4 -0.00003 -0.00034 0.00078 0.00201 -0.00070 4 R5 0.00054 -0.00014 0.00144 -0.00427 0.00217 5 R6 -0.00391 -0.00208 0.01367 0.01413 0.00138 6 R7 -0.00050 0.00070 0.00279 0.00066 0.00125 7 R8 0.02679 0.00157 0.19006 -0.18988 0.00550 8 R9 -0.00237 0.00039 -0.01432 0.02425 0.00937 9 R10 0.00363 -0.00010 0.01617 -0.02682 -0.00896 10 R11 -0.00374 -0.00280 0.05273 -0.08687 -0.00911 11 R13 0.00641 0.00341 -0.00553 -0.01495 -0.00992 12 R14 0.00627 0.00697 -0.00292 0.02048 0.00487 13 R15 -0.00351 -0.00257 -0.00086 0.00076 -0.00060 14 R16 -0.00765 -0.00565 0.00236 -0.00354 0.00213 15 R17 0.00213 -0.00112 0.00941 -0.00823 0.00180 16 R18 0.00307 -0.00078 0.01151 -0.00161 0.00446 17 R19 0.00766 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-0.08568 38 T7 0.01430 -0.03646 -0.57572 -0.29517 0.19461 39 T8 -0.15138 0.16507 -0.10761 0.01432 0.06289 40 T9 -0.16405 0.07899 0.01912 0.07848 0.04727 41 T10 0.38845 -0.49328 -0.00286 0.05471 -0.04269 42 T11 0.04957 -0.16122 -0.08646 0.03986 0.05280 43 T12 0.42179 -0.54704 -0.00142 0.09441 -0.05174 44 T13 -0.16314 -0.13801 0.03062 -0.08916 -0.02105 45 T14 -0.20411 -0.17573 0.05084 -0.15300 -0.02673 46 T15 -0.19828 -0.17288 0.04418 -0.18311 -0.03741 47 T16 -0.63290 -0.52702 0.08722 -0.19667 -0.01997 48 T17 -0.01588 -0.01512 0.00541 0.00252 0.00480 49 T18 -0.00861 -0.00863 -0.00118 0.00667 0.00172 50 T19 -0.01067 -0.00999 -0.00034 0.00239 0.00255 11 12 13 14 15 EIGENVALUES -- 0.13420 0.14373 0.15737 0.17794 0.18314 1 R2 -0.20006 -0.16372 0.01140 0.00847 0.03813 2 R3 0.03001 0.01546 0.03524 0.00568 0.00368 3 R4 0.02796 -0.02433 -0.00841 -0.00789 0.03327 4 R5 -0.02922 0.02163 0.00622 0.00207 -0.03076 5 R6 -0.08379 0.04457 0.03400 -0.03904 0.30387 6 R7 0.00190 -0.00443 -0.00065 0.00628 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0.09265 -0.92138 0.01545 15 R17 -0.25035 -0.21151 -0.45169 -0.15292 -0.14250 16 R18 0.65048 -0.33863 0.12277 0.06439 -0.13921 17 R19 -0.30919 0.40965 0.43204 -0.02366 -0.14822 18 A3 0.02321 0.02013 -0.03521 -0.00407 0.13479 19 A4 0.00289 0.00296 0.00525 -0.00556 0.02099 20 A5 -0.00820 0.00444 -0.01243 0.00610 0.01711 21 A6 0.09362 0.22448 0.01071 0.01614 -0.00006 22 A7 0.08084 0.20297 -0.02598 -0.02303 0.01784 23 A8 -0.00609 -0.01065 0.00829 -0.00210 -0.01223 24 A9 0.00838 0.00481 -0.01579 -0.00696 0.03827 25 A10 -0.01337 -0.01744 -0.00133 0.02489 0.37629 26 A11 0.00127 0.00205 0.00206 0.01187 0.12173 27 A12 -0.00166 0.00539 0.00098 0.00618 0.01994 28 A13 -0.12799 -0.27611 -0.00262 0.17647 -0.09664 29 A14 0.11210 -0.07192 0.33663 0.00299 0.00840 30 A15 0.01858 0.03543 0.11341 0.14941 -0.05825 31 A16 -0.11917 -0.11256 0.05966 -0.05730 -0.00436 32 A17 -0.11260 -0.05591 -0.27160 -0.06670 -0.04475 33 A18 0.22812 -0.16282 0.08194 0.02829 -0.05010 34 A19 -0.10901 0.18504 0.20717 -0.01864 -0.03422 35 T4 0.01261 0.01107 -0.00277 0.00472 0.00961 36 T5 -0.01542 -0.01435 -0.00077 -0.00901 -0.00639 37 T6 0.03604 -0.00516 0.02567 -0.01551 0.01993 38 T7 -0.00441 -0.01507 0.00103 0.00280 -0.01613 39 T8 -0.00534 -0.00709 -0.00086 -0.00157 -0.03742 40 T9 -0.00402 -0.00657 -0.00096 -0.00052 -0.01021 41 T10 -0.00415 -0.00392 -0.00334 -0.00040 -0.01001 42 T11 0.00425 0.00717 0.00397 0.00445 0.05551 43 T12 0.00080 0.00167 -0.00043 0.00020 0.00123 44 T13 0.10995 -0.14216 0.11911 -0.18546 0.08481 45 T14 -0.06182 -0.01907 0.27565 0.09690 -0.00921 46 T15 -0.03734 0.14089 -0.37302 0.07422 -0.07463 47 T16 0.00413 -0.00287 0.00978 -0.00394 0.00615 48 T17 0.08300 -0.06842 -0.02048 -0.00010 0.00494 49 T18 -0.01839 0.06491 0.06007 0.01801 -0.00687 50 T19 -0.06282 -0.00680 -0.01424 -0.00338 -0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70520 0.73325 0.78625 1 R2 -0.00412 -0.00385 -0.01638 0.05378 0.00180 2 R3 -0.10481 -0.07098 -0.50978 0.70304 -0.09375 3 R4 -0.00047 0.00204 -0.00118 0.00486 -0.00158 4 R5 -0.03042 -0.00313 -0.00204 0.00307 0.00735 5 R6 0.17113 0.01115 -0.03502 0.05547 -0.14114 6 R7 0.00163 -0.00080 0.00411 -0.00138 -0.00222 7 R8 -0.00198 -0.02794 -0.22119 -0.12964 -0.01574 8 R9 -0.10607 -0.22020 0.18717 0.10985 0.00807 9 R10 0.03145 0.13682 -0.20593 -0.21868 0.01225 10 R11 -0.00630 -0.05651 -0.09514 -0.00095 0.00006 11 R13 -0.06329 -0.05698 0.00203 -0.00970 0.24220 12 R14 0.02211 0.16725 -0.00018 0.01395 0.05986 13 R15 -0.02617 0.00378 0.00698 -0.01019 -0.00391 14 R16 0.35670 -0.04065 -0.00343 0.01974 0.03733 15 R17 -0.15711 0.52987 0.00012 0.03291 -0.04449 16 R18 0.04070 0.45788 -0.01774 0.04789 0.22201 17 R19 -0.03451 0.55705 -0.01801 0.03526 -0.08101 18 A3 0.00184 0.03395 -0.09174 0.21425 -0.03428 19 A4 -0.01271 0.00275 -0.02512 0.04509 -0.00931 20 A5 0.02001 -0.00064 -0.02650 0.05748 0.00290 21 A6 0.07500 0.00101 -0.16110 0.22848 -0.04239 22 A7 -0.03888 -0.01778 -0.11153 0.15304 0.02134 23 A8 -0.01033 -0.00798 -0.07138 -0.03054 -0.00696 24 A9 0.00908 0.00999 -0.44692 -0.23175 -0.00837 25 A10 0.05206 0.09147 0.32400 0.28854 -0.00107 26 A11 0.01275 0.02779 0.38472 0.26486 -0.00149 27 A12 0.00646 -0.02008 0.20138 0.17354 -0.00343 28 A13 0.52298 0.02090 0.02717 -0.03281 -0.49609 29 A14 -0.01304 0.01920 0.00894 -0.01718 -0.43023 30 A15 0.34736 0.00186 -0.03446 0.03513 -0.02498 31 A16 0.04474 -0.02610 -0.00178 0.00535 0.10987 32 A17 -0.04858 0.15949 0.02904 -0.01265 -0.07965 33 A18 0.01748 0.14309 0.00959 0.00352 0.01044 34 A19 -0.04193 0.14654 0.00919 0.01136 -0.07961 35 T4 0.01739 0.00915 0.04944 -0.06695 -0.00412 36 T5 -0.01603 -0.01093 -0.05449 0.06554 -0.00324 37 T6 -0.04196 0.01254 -0.03721 0.07280 -0.07436 38 T7 0.00602 0.00430 0.01912 -0.03420 0.00747 39 T8 -0.00444 -0.01081 -0.13032 -0.09133 -0.00516 40 T9 -0.00163 -0.00041 -0.02320 -0.01908 -0.00181 41 T10 -0.00077 -0.00385 -0.02105 -0.01881 -0.00004 42 T11 0.00506 0.00895 0.14696 0.11602 -0.00213 43 T12 0.00100 -0.00175 0.00263 0.00026 0.00037 44 T13 -0.49677 -0.05366 0.06027 -0.08924 -0.41536 45 T14 0.11884 -0.02291 -0.04948 0.05531 0.41449 46 T15 0.33005 0.07540 -0.00432 0.01886 -0.02650 47 T16 -0.03976 0.00209 0.00534 -0.01449 0.00956 48 T17 -0.00472 -0.01322 0.00480 -0.01323 -0.14821 49 T18 0.03373 0.00473 0.00128 0.00158 0.01495 50 T19 0.00107 0.00901 -0.00770 0.01149 0.12640 46 47 48 49 50 EIGENVALUES -- 0.83847 0.90337 0.91618 0.98311 1.14359 1 R2 0.04175 0.00278 0.00198 0.00154 0.01872 2 R3 0.07546 -0.00505 0.00419 0.01872 0.02686 3 R4 0.00134 -0.00005 0.00045 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01077 -0.02062 0.00252 -0.00114 0.00381 6 R7 0.00100 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15053 -0.00670 -0.00232 0.00776 -0.09587 8 R9 0.22237 0.00598 0.00448 -0.02421 -0.43135 9 R10 0.75534 0.00138 0.00705 -0.00420 -0.43411 10 R11 -0.20534 0.00188 -0.00112 -0.01133 -0.17110 11 R13 -0.01438 0.02892 -0.00244 0.02451 0.00555 12 R14 -0.00630 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00030 -0.00389 -0.00219 -0.00023 14 R16 0.00491 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02319 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02726 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03134 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10664 0.00154 0.00465 0.00998 0.03985 19 A4 0.01399 -0.00163 -0.00003 0.00362 0.00398 20 A5 0.01596 0.00070 -0.00023 0.00136 0.00418 21 A6 0.03068 -0.00913 0.00674 0.00514 0.00784 22 A7 0.01926 0.00376 0.00221 0.00308 0.00444 23 A8 -0.02081 -0.00172 -0.00103 0.00395 -0.00035 24 A9 -0.37108 -0.00091 -0.00435 -0.01592 -0.42593 25 A10 -0.27989 0.00589 -0.00283 -0.03652 -0.61199 26 A11 0.17113 0.00180 0.00273 -0.00161 0.03210 27 A12 -0.19338 0.00116 -0.00147 -0.00965 -0.15667 28 A13 0.00606 -0.09666 0.01619 -0.06363 0.00352 29 A14 0.00047 -0.09882 0.00200 -0.01179 -0.00318 30 A15 0.00356 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00375 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01939 -0.11381 0.32397 0.51031 -0.02292 33 A18 -0.01774 0.27050 -0.04449 0.57418 -0.02347 34 A19 -0.01289 -0.25440 -0.12839 0.53735 -0.02444 35 T4 -0.00567 -0.00061 -0.00046 -0.00242 -0.00165 36 T5 0.00422 -0.00018 -0.00062 -0.00006 0.00056 37 T6 0.01870 -0.00987 0.00213 0.00044 0.00695 38 T7 -0.00990 0.00213 0.00003 0.00022 -0.00366 39 T8 -0.04957 -0.00172 0.00006 0.00020 -0.00808 40 T9 -0.00695 -0.00041 0.00039 -0.00079 -0.00198 41 T10 -0.00669 -0.00030 0.00067 0.00042 -0.00085 42 T11 0.06751 0.00070 0.00021 0.00146 0.01267 43 T12 -0.00025 -0.00003 0.00008 0.00038 -0.00028 44 T13 -0.01172 -0.09834 0.01280 -0.06747 -0.00434 45 T14 0.00035 0.09413 -0.01544 0.05157 0.00015 46 T15 0.00580 -0.00177 0.00281 0.01104 0.00123 47 T16 -0.00627 0.00117 -0.00082 -0.00069 -0.00640 48 T17 -0.00251 0.69505 0.16384 0.01613 0.00327 49 T18 0.00590 -0.21513 -0.69988 0.05665 -0.00460 50 T19 -0.00526 -0.47711 0.52956 -0.06835 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000000 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= -0.00000005 STEP TAKEN. STEPSIZE IS 0.003689 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.963549 -0.000004 0.000203 3.963752 2 2.559383 -0.000002 0.000010 2.559394 3 2.025544 0.000000 0.000004 2.025548 4 2.020959 0.000000 0.000003 2.020962 5 2.849441 -0.000003 0.000001 2.849442 6 2.027977 0.000000 -0.000006 2.027971 7 3.596186 0.000004 0.000109 3.596295 8 2.413462 -0.000003 -0.000007 2.413456 9 2.373972 0.000005 0.000000 2.373972 10 1.953299 0.000004 -0.000047 1.953252 11 2.659421 0.000000 0.000002 2.659423 12 2.856564 0.000000 -0.000001 2.856563 13 2.044078 0.000000 -0.000002 2.044075 14 1.802960 0.000001 -0.000004 1.802956 15 2.564207 0.000000 0.000001 2.564208 16 2.588398 0.000000 0.000001 2.588399 17 2.558402 0.000000 -0.000001 2.558402 18 1.174591 -0.000012 -0.000187 1.174404 19 1.877791 -0.000003 0.000010 1.877801 20 1.713310 -0.000001 0.000154 1.713465 21 2.143613 -0.000006 0.000021 2.143635 22 2.103506 -0.000001 -0.000007 2.103499 23 2.822589 0.000007 -0.000129 2.822459 24 1.776376 -0.000005 -0.000008 1.776368 25 2.118402 0.000003 -0.000002 2.118400 26 1.684794 -0.000006 -0.000761 1.684033 27 2.062847 0.000000 0.000006 2.062853 28 1.960061 -0.000005 -0.000003 1.960059 29 1.940342 -0.000001 -0.000002 1.940340 30 1.899503 0.000000 -0.000016 1.899487 31 1.975532 0.000001 0.000004 1.975537 32 1.965866 0.000000 -0.000001 1.965866 33 1.906869 0.000000 0.000001 1.906870 34 1.955780 0.000000 -0.000004 1.955777 35 -2.040634 -0.000002 0.000040 -2.040594 36 2.097005 0.000000 -0.000053 2.096952 37 1.497819 -0.000010 0.000150 1.497969 38 -1.743821 0.000001 0.000056 -1.743765 39 3.172562 -0.000031 -0.000833 3.171730 40 -1.425501 -0.000040 0.003049 -1.422452 41 -0.006791 -0.000025 -0.000086 -0.006877 42 1.787058 0.000028 0.001673 1.788731 43 3.135688 -0.000003 -0.000069 3.135619 44 -0.307252 -0.000003 0.000005 -0.307247 45 1.761245 0.000001 0.000006 1.761250 46 -2.473549 0.000000 0.000012 -2.473537 47 -1.316183 0.000001 -0.000246 -1.316428 48 -1.086576 0.000000 -0.000011 -1.086588 49 0.989357 0.000000 -0.000011 0.989345 50 3.062185 0.000000 -0.000010 3.062176 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000040 0.000450 YES RMS FORCE 0.000009 0.000300 YES MAXIMUM DISPLACEMENT 0.003049 0.001800 NO RMS DISPLACEMENT 0.000522 0.001200 YES PREDICTED CHANGE IN ENERGY 0.000000 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- ------------------------------------------------------------------------ Z-MATRIX (ANGSTROMS AND DEGREES) CD Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 1 C 2 2 O 1 2.097527( 1) 3 3 C 1 1.354373( 2) 2 67.288( 19) 4 4 H 1 1.071874( 3) 2 107.590( 20) 3 -116.917( 36) 0 5 5 H 1 1.069447( 4) 2 98.174( 21) 3 120.147( 37) 0 6 6 C 3 1.507860( 5) 1 122.821( 22) 2 85.827( 38) 0 7 7 H 3 1.073156( 6) 1 120.522( 23) 2 -99.910( 39) 0 8 8 O 2 1.903077( 7) 1 161.715( 24) 3 181.727( 40) 0 9 9 C 8 1.277146( 8) 2 101.778( 25) 1 -81.500( 41) 0 10 10 O 9 1.256252( 9) 8 121.375( 26) 2 -0.394( 42) 0 11 11 H 2 1.033616( 10) 1 96.488( 27) 3 102.487( 43) 0 12 12 H 9 1.089950( 11) 8 118.193( 28) 2 179.658( 44) 0 13 13 O 6 1.407306( 12) 3 112.303( 29) 1 -17.604( 45) 0 14 14 C 6 1.511628( 13) 3 111.173( 30) 1 100.912( 46) 0 15 15 H 6 1.081678( 14) 3 108.833( 31) 1 -141.723( 47) 0 16 16 H 13 0.954083( 15) 6 113.190( 32) 3 -75.426( 48) 0 17 17 F 14 1.356920( 16) 6 112.636( 33) 3 -62.257( 49) 0 18 18 F 14 1.369722( 17) 6 109.256( 34) 3 56.685( 50) 0 19 19 F 14 1.353848( 18) 6 112.058( 35) 3 175.450( 51) 0 ------------------------------------------------------------------------ Z-Matrix orientation: ---------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z ---------------------------------------------------------- 1 6 0.000000 0.000000 0.000000 2 8 0.000000 0.000000 2.097527 3 6 1.249355 0.000000 0.522914 4 1 -0.462555 0.911059 -0.323925 5 1 -0.531633 -0.915402 -0.152059 6 6 1.967673 -1.263795 0.923516 7 1 1.813540 0.910662 0.586572 8 8 -0.596807 -0.017991 3.904514 9 6 -0.891202 1.210219 4.094075 10 8 -0.743049 2.065944 3.186356 11 1 -0.222050 1.002704 2.214320 12 1 -1.276820 1.502504 5.070732 13 8 1.089503 -2.353667 1.070171 14 6 2.971662 -1.677867 -0.127945 15 1 2.525066 -1.075842 1.831268 16 1 0.576319 -2.317173 1.873654 17 9 2.391175 -1.962399 -1.320971 18 9 3.851483 -0.650130 -0.341976 19 9 3.696564 -2.754454 0.257260 ---------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 2.097527 0.000000 3 C 1.354373 2.010049 0.000000 4 H 1.071874 2.628197 2.116081 0.000000 5 H 1.069447 2.486209 2.113165 1.835829 0.000000 6 C 2.514318 2.616719 1.507860 3.491720 2.743131 7 H 2.112416 2.530063 1.073156 2.451452 3.062667 8 O 3.949903 1.903077 3.852773 4.331380 4.155163 9 C 4.361229 2.499014 4.335874 4.448815 4.762059 10 O 3.869511 2.450673 3.915574 3.706010 4.480864 11 H 2.440889 1.033616 2.455872 2.551261 3.061817 12 H 5.440598 3.567595 5.414954 5.487728 5.803371 13 O 2.805714 2.789664 2.421733 3.874380 2.488078 14 C 3.415023 4.074155 2.491023 4.305205 3.585388 15 H 3.299536 2.757587 2.120534 4.185512 3.647292 16 H 3.035130 2.398240 2.765279 4.041051 2.701117 17 F 3.363583 4.610299 2.924837 4.170688 3.317433 18 F 3.920910 4.605189 2.818115 4.587871 4.395241 19 F 4.617118 4.963686 3.694106 5.574229 4.628963 6 7 8 9 10 6 C 0.000000 7 H 2.205800 0.000000 8 O 4.124916 4.204868 0.000000 9 C 4.934202 4.439362 1.277146 0.000000 10 O 4.853413 3.824879 2.209055 1.256252 0.000000 11 H 3.405596 2.608000 2.009731 2.006066 1.531918 12 H 5.947986 5.477982 2.033319 1.089950 2.037952 13 O 1.407306 3.378453 4.041352 5.076265 5.231582 14 C 1.511628 2.924426 5.634704 6.410008 6.228948 15 H 1.081678 2.449844 3.894032 4.692254 4.731560 16 H 1.987016 3.688661 3.284335 4.418866 4.761894 17 F 2.388540 3.496693 6.325697 7.082529 6.809325 18 F 2.350914 2.729741 6.182197 6.755183 6.398118 19 F 2.378029 4.133678 6.262884 7.175469 7.178161 11 12 13 14 15 11 H 0.000000 12 H 3.085681 0.000000 13 O 3.780804 6.039373 0.000000 14 C 4.782412 7.429037 2.331246 0.000000 15 H 3.466083 5.621061 2.067111 2.097713 0.000000 16 H 3.431477 5.314637 0.954083 3.186342 2.310912 17 F 5.302741 8.143316 2.750454 1.356920 3.277273 18 F 5.085291 7.760846 3.539029 1.369722 2.581395 19 F 5.770776 8.125622 2.760112 1.353848 2.582178 16 17 18 19 16 H 0.000000 17 F 3.691232 0.000000 18 F 4.291241 2.193850 0.000000 19 F 3.541168 2.195952 2.193459 0.000000 Interatomic angles: O2-C1-C3= 67.2884 O2-C1-H4=107.59 C3-C1-H4=120.9812 O2-C1-H5= 98.1743 C3-C1-H5=120.8946 H4-C1-H5=118.0373 C1-C3-C6=122.8212 C1-C3-H7=120.5216 C6-C3-H7=116.4249 C1-O2-O8=161.715 O2-O8-C9=101.7784 O8-C9-O10=121.3754 C1-O2-H11= 96.488 O8-O2-H11= 80.4744 O8-C9-H12=118.1928 O10-C9-H12=120.4319 C3-C6-O13=112.3031 C3-C6-C14=111.1733 O13-C6-C14=105.9501 C3-C6-H15=108.8326 O13-C6-H15=111.6334 C14-C6-H15=106.803 C6-O13-H16=113.1899 C6-C14-F17=112.6358 C6-C14-F18=109.2556 F17-C14-F18=107.1419 C6-C14-F19=112.0577 F17-C14-F19=108.2084 F18-C14-F19=107.289 Symmetry turned off by external request. STOICHIOMETRY C5H7F3O4 FRAMEWORK GROUP C1[X(C5H7F3O4)] DEG. OF FREEDOM 51 FULL POINT GROUP C1 NOP 1 Rotational constants (GHZ): 2.0021134 0.3847118 0.3718305 Isotopes: C-12,O-16,C-12,H-1,H-1,C-12,H-1,O-16,C-12,O-16,H-1,H-1,O-16,C-12,H-1,H -1,F-19,F-19,F-19 Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0351276544 Hartrees. One-electron integrals computed using PRISM. The smallest eigenvalue of the overlap matrix is 3.404D-03 DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Initial guess read from the read-write file: Guess basis functions will be translated to current atomic coordinates. Alpha deviation from unit magnitude is 5.77D-15 for orbital 122. Alpha deviation from orthogonality is 9.27D-15 for orbitals 115 63. A Direct SCF calculation will be performed. Using DIIS extrapolation. Closed shell SCF: Requested convergence on RMS density matrix=1.00D-08 within 64 cycles. Requested convergence on MAX density matrix=1.00D-06. Two-electron integral symmetry not used. IEnd= 53651 IEndB= 53651 NGot= 2000000 MDV= 1965580 LenX= 1965580 Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF DONE: E(RHF) = -790.678305154 A.U. AFTER 13 CYCLES CONVG = 0.5106D-08 -V/T = 2.0001 S**2 = 0.0000 KE= 7.906276215022D+02 PE=-3.424983244978D+03 EE= 1.067642190668D+03 Compute integral first derivatives. ... and contract with generalized density number 0. Use density number 0. RysSet: KIntrp= 18295 KCalc= 0 KAssym= 195702 L702 exits ... SP integral derivatives will be done elsewhere. Compute integral first derivatives. Integral derivatives from FoFDir, PRISM(SPDF). MinBra= 0 MaxBra= 3 MinLOS=-1 MaxLOS=-1 MinRaf= 0 MaxRaf= 3 MinLRy= 4. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E=0 JSym2E=0. Symmetry not used in FoFDir. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000241 0.000000230 0.000000203 2 8 0.000000990 -0.000010110 -0.000001397 3 6 0.000000319 0.000000844 -0.000000755 4 1 0.000000116 -0.000000086 -0.000000387 5 1 -0.000000019 0.000000057 -0.000000087 6 6 -0.000000213 -0.000000054 0.000000093 7 1 0.000000011 -0.000000027 -0.000000032 8 8 -0.000001134 0.000002725 -0.000000155 9 6 -0.003119538 0.002362088 0.007905084 10 8 -0.000000958 0.000000931 -0.000002865 11 1 -0.000000352 0.000008788 0.000004030 12 1 0.003120774 -0.002365194 -0.007903609 13 8 0.000000200 -0.000000259 0.000000175 14 6 0.000000230 0.000000085 -0.000000489 15 1 0.000000005 -0.000000035 -0.000000052 16 1 -0.000000016 0.000000118 -0.000000185 17 9 0.000000267 0.000000023 0.000000476 18 9 -0.000000310 -0.000000406 0.000000054 19 9 -0.000000131 0.000000281 -0.000000101 ------------------------------------------------------------------- MAX 0.007905084 RMS 0.001652228 ------------------------------------------------------------------------ Internal Coordinate Forces (Hartree/Bohr or radian) Cent Atom N1 Length/X N2 Alpha/Y N3 Beta/Z J ------------------------------------------------------------------------ 1 C 2 O 1 0.000001( 1) 3 C 1 0.000000( 2) 2 0.000002( 19) 4 H 1 0.000000( 3) 2 0.000001( 20) 3 0.000000( 36) 0 5 H 1 0.000000( 4) 2 0.000000( 21) 3 0.000000( 37) 0 6 C 3 0.000000( 5) 1 0.000000( 22) 2 0.000000( 38) 0 7 H 3 0.000000( 6) 1 0.000000( 23) 2 0.000000( 39) 0 8 O 2 -0.000001( 7) 1 -0.000002( 24) 3 0.000002( 40) 0 9 C 8 -0.000002( 8) 2 -0.000004( 25) 1 0.000004( 41) 0 10 O 9 0.000003( 9) 8 -0.000002( 26) 2 0.000003( 42) 0 11 H 2 0.000009( 10) 1 0.000006( 27) 3 -0.000003( 43) 0 12 H 9 -0.008820( 11) 8 0.000000( 28) 2 0.000000( 44) 0 13 O 6 0.000000( 12) 3 0.000000( 29) 1 0.000000( 45) 0 14 C 6 0.000000( 13) 3 0.000000( 30) 1 0.000000( 46) 0 15 H 6 0.000000( 14) 3 0.000000( 31) 1 0.000000( 47) 0 16 H 13 0.000000( 15) 6 0.000000( 32) 3 0.000000( 48) 0 17 F 14 -0.000001( 16) 6 0.000000( 33) 3 0.000000( 49) 0 18 F 14 -0.000001( 17) 6 0.000000( 34) 3 0.000000( 50) 0 19 F 14 0.000000( 18) 6 0.000000( 35) 3 0.000000( 51) 0 ------------------------------------------------------------------------ MAX 0.008820454 RMS 0.001235112 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- 0EIGENVECTOR FOLLOWING TRANSITION STATE SEARCH Hessian updated using Powell update 0ITERATION 15 EIGENVECTORS AND EIGENVALUES 1 2 3 4 5 EIGENVALUES -- -0.15105 0.00253 0.00661 0.00895 0.01514 1 R2 0.51515 -0.08613 0.09186 -0.09576 0.01561 2 R3 -0.10156 0.00043 0.00183 -0.00257 -0.00222 3 R4 0.00419 -0.00126 -0.00001 -0.00147 -0.00002 4 R5 0.00095 -0.00072 0.00297 0.00015 -0.00101 5 R6 -0.00648 0.00095 0.01082 -0.00091 0.00148 6 R7 0.00338 0.00165 -0.00127 0.00223 0.00332 7 R8 -0.63647 -0.01792 -0.00923 0.00235 0.00001 8 R9 0.11718 0.00245 0.00106 0.00253 -0.00067 9 R10 -0.10735 -0.00174 -0.00050 -0.00430 0.00177 10 R11 -0.15790 0.00237 0.00440 -0.04592 0.00672 11 R13 0.01291 -0.00096 -0.00106 0.00051 0.00779 12 R14 0.00191 0.00076 0.00166 0.00191 0.00068 13 R15 0.00501 0.00060 0.00024 0.00067 -0.00388 14 R16 -0.00681 0.00133 0.00433 -0.00089 -0.00013 15 R17 -0.00636 -0.00022 0.00212 -0.00386 0.01114 16 R18 -0.00188 -0.00015 0.00052 -0.00669 0.00283 17 R19 0.00634 -0.00022 -0.00121 -0.00360 -0.01033 18 A3 0.32372 0.05127 -0.06301 0.06948 -0.00378 19 A4 -0.05422 -0.00115 -0.00961 -0.07461 0.00095 20 A5 -0.10362 -0.03980 0.02536 0.01370 0.00328 21 A6 0.00951 -0.00364 -0.00354 -0.00145 0.00375 22 A7 0.01165 0.00025 -0.00422 -0.00011 -0.00408 23 A8 0.05248 0.01779 -0.02131 0.05740 -0.00762 24 A9 0.18670 0.00341 -0.00231 0.01877 -0.00262 25 A10 0.04785 0.00076 -0.00164 0.00071 -0.00048 26 A11 -0.26128 0.22138 -0.01655 0.02713 -0.00145 27 A12 -0.10720 -0.00148 -0.00011 -0.00610 0.00105 28 A13 0.02193 0.00178 0.00873 -0.00027 -0.03426 29 A14 0.00327 -0.00095 -0.00906 -0.00255 -0.02310 30 A15 0.02733 0.00471 0.01290 0.00932 0.03705 31 A16 0.00685 -0.00105 -0.00742 0.00471 0.00091 32 A17 0.01172 -0.00017 -0.00214 -0.00192 -0.00510 33 A18 0.00590 -0.00049 -0.00135 -0.00067 -0.02127 34 A19 -0.00219 0.00099 0.00458 -0.00092 0.02467 35 T4 -0.04161 -0.00854 0.00050 -0.03445 0.00562 36 T5 0.04414 0.01430 -0.00568 -0.00879 0.00238 37 T6 -0.08448 -0.02803 0.11469 0.03999 0.01020 38 T7 0.04477 -0.02034 -0.00713 0.06061 0.00068 39 T8 0.05943 0.26866 0.03439 -0.73676 0.02784 40 T9 -0.00408 -0.80126 0.02935 0.14203 -0.00383 41 T10 -0.00398 0.02390 -0.00209 -0.03502 -0.00064 42 T11 -0.09781 -0.46478 0.05206 -0.62913 0.02452 43 T12 -0.00080 0.02070 -0.00167 -0.03156 -0.00089 44 T13 0.03620 -0.01256 -0.47419 -0.02317 0.02147 45 T14 0.02275 -0.01417 -0.49538 -0.02981 -0.02678 46 T15 0.01001 -0.01625 -0.49565 -0.03070 0.00885 47 T16 0.02789 0.07286 0.50141 0.04442 -0.02505 48 T17 -0.00825 0.00328 0.00607 0.02202 0.58666 49 T18 0.00770 0.00287 0.00274 0.02284 0.56207 50 T19 -0.00331 0.00259 0.00511 0.02388 0.57583 6 7 8 9 10 EIGENVALUES -- 0.02128 0.02350 0.05568 0.05845 0.09038 1 R2 -0.21666 0.10404 -0.46370 -0.57883 0.03964 2 R3 0.00064 -0.00057 -0.01602 -0.01356 0.01940 3 R4 0.00003 -0.00034 -0.00078 0.00201 0.00070 4 R5 -0.00054 -0.00014 -0.00142 -0.00427 -0.00217 5 R6 0.00391 -0.00208 -0.01372 0.01409 -0.00138 6 R7 0.00051 0.00070 -0.00281 0.00064 -0.00124 7 R8 -0.02693 0.00166 -0.18931 -0.19051 -0.00563 8 R9 0.00235 0.00036 0.01419 0.02424 -0.00940 9 R10 -0.00360 -0.00006 -0.01603 -0.02682 0.00900 10 R11 0.00399 -0.00267 -0.05226 -0.08678 0.00939 11 R13 -0.00641 0.00342 0.00558 -0.01492 0.00992 12 R14 -0.00626 0.00697 0.00285 0.02049 -0.00486 13 R15 0.00351 -0.00257 0.00085 0.00075 0.00061 14 R16 0.00766 -0.00566 -0.00236 -0.00356 -0.00213 15 R17 -0.00213 -0.00111 -0.00938 -0.00826 -0.00181 16 R18 -0.00307 -0.00078 -0.01151 -0.00165 -0.00447 17 R19 -0.00766 0.00354 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0.08558 38 T7 -0.01444 -0.03643 0.57690 -0.29309 -0.19462 39 T8 0.15273 0.16408 0.10588 0.01370 -0.06164 40 T9 0.16038 0.08253 -0.01388 0.08186 -0.05070 41 T10 -0.38820 -0.49345 0.00241 0.05458 0.04284 42 T11 -0.05168 -0.15909 0.08960 0.04215 -0.05502 43 T12 -0.42153 -0.54722 0.00080 0.09426 0.05202 44 T13 0.16321 -0.13795 -0.03031 -0.08925 0.02106 45 T14 0.20417 -0.17565 -0.05031 -0.15318 0.02672 46 T15 0.19834 -0.17279 -0.04354 -0.18327 0.03739 47 T16 0.63330 -0.52714 -0.08701 -0.19728 0.02024 48 T17 0.01595 -0.01511 -0.00544 0.00249 -0.00479 49 T18 0.00868 -0.00862 0.00114 0.00667 -0.00170 50 T19 0.01073 -0.00998 0.00032 0.00239 -0.00254 11 12 13 14 15 EIGENVALUES -- 0.13420 0.14373 0.15737 0.17789 0.18314 1 R2 0.19980 -0.16358 0.01159 0.00800 0.03818 2 R3 -0.03000 0.01548 0.03525 0.00559 0.00364 3 R4 -0.02798 -0.02431 -0.00840 -0.00790 0.03328 4 R5 0.02923 0.02162 0.00622 0.00207 -0.03078 5 R6 0.08379 0.04456 0.03402 -0.03896 0.30396 6 R7 -0.00189 -0.00444 -0.00065 0.00627 -0.04667 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0.25035 0.21151 0.45169 -0.15292 -0.14250 16 R18 -0.65048 0.33863 -0.12277 0.06439 -0.13922 17 R19 0.30919 -0.40965 -0.43204 -0.02366 -0.14821 18 A3 -0.02320 -0.02013 0.03522 -0.00406 0.13483 19 A4 -0.00289 -0.00296 -0.00525 -0.00556 0.02099 20 A5 0.00820 -0.00444 0.01242 0.00609 0.01707 21 A6 -0.09363 -0.22448 -0.01071 0.01614 -0.00007 22 A7 -0.08084 -0.20297 0.02598 -0.02303 0.01785 23 A8 0.00609 0.01065 -0.00829 -0.00210 -0.01219 24 A9 -0.00838 -0.00481 0.01579 -0.00696 0.03829 25 A10 0.01337 0.01745 0.00133 0.02488 0.37628 26 A11 -0.00125 -0.00205 -0.00206 0.01190 0.12189 27 A12 0.00166 -0.00539 -0.00098 0.00618 0.01992 28 A13 0.12799 0.27611 0.00262 0.17647 -0.09664 29 A14 -0.11210 0.07192 -0.33663 0.00299 0.00841 30 A15 -0.01858 -0.03543 -0.11341 0.14941 -0.05825 31 A16 0.11917 0.11256 -0.05966 -0.05730 -0.00436 32 A17 0.11260 0.05591 0.27160 -0.06669 -0.04475 33 A18 -0.22812 0.16282 -0.08194 0.02829 -0.05010 34 A19 0.10901 -0.18504 -0.20717 -0.01864 -0.03422 35 T4 -0.01261 -0.01107 0.00277 0.00471 0.00960 36 T5 0.01542 0.01435 0.00077 -0.00901 -0.00637 37 T6 -0.03605 0.00516 -0.02567 -0.01552 0.01989 38 T7 0.00441 0.01507 -0.00104 0.00280 -0.01614 39 T8 0.00535 0.00709 0.00087 -0.00154 -0.03723 40 T9 0.00396 0.00656 0.00093 -0.00066 -0.01097 41 T10 0.00415 0.00392 0.00334 -0.00041 -0.01001 42 T11 -0.00428 -0.00717 -0.00399 0.00438 0.05511 43 T12 -0.00080 -0.00167 0.00043 0.00020 0.00125 44 T13 -0.10995 0.14216 -0.11911 -0.18546 0.08482 45 T14 0.06182 0.01907 -0.27565 0.09690 -0.00922 46 T15 0.03734 -0.14089 0.37302 0.07422 -0.07464 47 T16 -0.00412 0.00287 -0.00977 -0.00393 0.00621 48 T17 -0.08300 0.06842 0.02048 -0.00010 0.00494 49 T18 0.01839 -0.06491 -0.06007 0.01801 -0.00687 50 T19 0.06282 0.00680 0.01424 -0.00338 -0.00419 41 42 43 44 45 EIGENVALUES -- 0.61772 0.64171 0.70520 0.73325 0.78625 1 R2 0.00413 0.00384 0.01641 0.05375 0.00181 2 R3 0.10481 0.07098 0.50983 0.70301 -0.09374 3 R4 0.00047 -0.00204 0.00118 0.00486 -0.00158 4 R5 0.03042 0.00313 0.00204 0.00307 0.00735 5 R6 -0.17113 -0.01115 0.03503 0.05547 -0.14114 6 R7 -0.00163 0.00080 -0.00411 -0.00137 -0.00222 7 R8 0.00198 0.02794 0.22119 -0.12967 -0.01573 8 R9 0.10609 0.22020 -0.18713 0.10986 0.00806 9 R10 -0.03146 -0.13682 0.20592 -0.21870 0.01222 10 R11 0.00629 0.05651 0.09510 -0.00095 0.00007 11 R13 0.06329 0.05698 -0.00204 -0.00970 0.24220 12 R14 -0.02211 -0.16725 0.00018 0.01394 0.05986 13 R15 0.02617 -0.00378 -0.00698 -0.01019 -0.00391 14 R16 -0.35670 0.04065 0.00343 0.01974 0.03733 15 R17 0.15711 -0.52987 -0.00012 0.03291 -0.04449 16 R18 -0.04070 -0.45788 0.01775 0.04789 0.22201 17 R19 0.03451 -0.55705 0.01801 0.03526 -0.08101 18 A3 -0.00185 -0.03395 0.09173 0.21427 -0.03429 19 A4 0.01271 -0.00275 0.02512 0.04509 -0.00931 20 A5 -0.02000 0.00064 0.02652 0.05746 0.00291 21 A6 -0.07500 -0.00101 0.16112 0.22847 -0.04239 22 A7 0.03888 0.01778 0.11154 0.15303 0.02134 23 A8 0.01033 0.00798 0.07136 -0.03052 -0.00696 24 A9 -0.00909 -0.00999 0.44690 -0.23177 -0.00836 25 A10 -0.05206 -0.09147 -0.32400 0.28856 -0.00106 26 A11 -0.01279 -0.02777 -0.38480 0.26499 -0.00152 27 A12 -0.00646 0.02008 -0.20138 0.17355 -0.00342 28 A13 -0.52298 -0.02090 -0.02717 -0.03280 -0.49609 29 A14 0.01304 -0.01920 -0.00895 -0.01718 -0.43023 30 A15 -0.34736 -0.00186 0.03446 0.03513 -0.02499 31 A16 -0.04474 0.02610 0.00178 0.00535 0.10987 32 A17 0.04858 -0.15949 -0.02904 -0.01265 -0.07966 33 A18 -0.01748 -0.14309 -0.00959 0.00352 0.01044 34 A19 0.04193 -0.14654 -0.00919 0.01136 -0.07961 35 T4 -0.01738 -0.00916 -0.04944 -0.06695 -0.00412 36 T5 0.01603 0.01093 0.05449 0.06555 -0.00324 37 T6 0.04196 -0.01254 0.03723 0.07277 -0.07435 38 T7 -0.00602 -0.00431 -0.01911 -0.03420 0.00747 39 T8 0.00441 0.01083 0.13021 -0.09122 -0.00519 40 T9 0.00179 0.00032 0.02357 -0.01954 -0.00165 41 T10 0.00077 0.00384 0.02103 -0.01881 -0.00004 42 T11 -0.00498 -0.00899 -0.14674 0.11579 -0.00206 43 T12 -0.00100 0.00175 -0.00264 0.00027 0.00037 44 T13 0.49677 0.05366 -0.06028 -0.08923 -0.41536 45 T14 -0.11884 0.02291 0.04949 0.05530 0.41449 46 T15 -0.33005 -0.07540 0.00432 0.01886 -0.02650 47 T16 0.03975 -0.00209 -0.00537 -0.01445 0.00954 48 T17 0.00472 0.01322 -0.00480 -0.01323 -0.14821 49 T18 -0.03373 -0.00473 -0.00128 0.00158 0.01494 50 T19 -0.00107 -0.00901 0.00770 0.01149 0.12640 46 47 48 49 50 EIGENVALUES -- 0.83847 0.90337 0.91618 0.98311 1.14359 1 R2 0.04170 0.00278 0.00198 0.00154 0.01870 2 R3 0.07545 -0.00504 0.00419 0.01872 0.02686 3 R4 0.00134 -0.00005 0.00045 0.00053 0.00027 4 R5 0.00045 0.00171 -0.00039 -0.00033 0.00068 5 R6 0.01077 -0.02062 0.00252 -0.00114 0.00381 6 R7 0.00100 -0.00077 0.00321 -0.00355 0.00057 7 R8 -0.15056 -0.00670 -0.00232 0.00776 -0.09588 8 R9 0.22237 0.00598 0.00448 -0.02421 -0.43135 9 R10 0.75534 0.00138 0.00705 -0.00420 -0.43411 10 R11 -0.20532 0.00188 -0.00112 -0.01133 -0.17109 11 R13 -0.01437 0.02892 -0.00244 0.02451 0.00555 12 R14 -0.00630 0.00818 0.00023 0.11124 -0.00307 13 R15 -0.00169 0.00030 -0.00389 -0.00219 -0.00023 14 R16 0.00491 0.00556 -0.00040 -0.00047 0.00211 15 R17 -0.02319 0.03580 -0.23552 -0.16355 0.01362 16 R18 -0.02726 -0.16127 0.03615 -0.14827 0.01240 17 R19 -0.03135 0.15878 0.14749 -0.19109 0.01295 18 A3 0.10668 0.00154 0.00465 0.00999 0.03987 19 A4 0.01398 -0.00163 -0.00003 0.00362 0.00398 20 A5 0.01592 0.00070 -0.00023 0.00135 0.00416 21 A6 0.03067 -0.00913 0.00674 0.00513 0.00784 22 A7 0.01926 0.00376 0.00221 0.00308 0.00444 23 A8 -0.02078 -0.00173 -0.00103 0.00396 -0.00033 24 A9 -0.37109 -0.00091 -0.00435 -0.01592 -0.42593 25 A10 -0.27988 0.00589 -0.00282 -0.03652 -0.61199 26 A11 0.17134 0.00180 0.00273 -0.00159 0.03218 27 A12 -0.19338 0.00116 -0.00147 -0.00965 -0.15668 28 A13 0.00605 -0.09666 0.01619 -0.06363 0.00352 29 A14 0.00046 -0.09882 0.00200 -0.01179 -0.00318 30 A15 0.00357 0.00073 0.00119 -0.00229 0.00013 31 A16 -0.00375 0.01647 -0.00273 0.01556 0.00823 32 A17 -0.01939 -0.11381 0.32397 0.51031 -0.02292 33 A18 -0.01774 0.27050 -0.04449 0.57418 -0.02347 34 A19 -0.01289 -0.25440 -0.12839 0.53735 -0.02444 35 T4 -0.00568 -0.00061 -0.00046 -0.00242 -0.00166 36 T5 0.00423 -0.00018 -0.00062 -0.00006 0.00056 37 T6 0.01866 -0.00986 0.00213 0.00044 0.00694 38 T7 -0.00991 0.00213 0.00003 0.00021 -0.00366 39 T8 -0.04937 -0.00173 0.00007 0.00023 -0.00800 40 T9 -0.00774 -0.00037 0.00037 -0.00089 -0.00229 41 T10 -0.00668 -0.00030 0.00067 0.00042 -0.00085 42 T11 0.06710 0.00072 0.00020 0.00141 0.01250 43 T12 -0.00023 -0.00003 0.00008 0.00038 -0.00027 44 T13 -0.01173 -0.09834 0.01280 -0.06747 -0.00434 45 T14 0.00036 0.09413 -0.01544 0.05157 0.00015 46 T15 0.00580 -0.00177 0.00281 0.01104 0.00123 47 T16 -0.00621 0.00117 -0.00082 -0.00068 -0.00638 48 T17 -0.00252 0.69505 0.16384 0.01613 0.00327 49 T18 0.00591 -0.21513 -0.69988 0.05665 -0.00460 50 T19 -0.00525 -0.47711 0.52956 -0.06835 0.00118 TS SEARCH. TAKING P-RFO STEP SEARCHING FOR LAMDA THAT MAXIMIZES ALONG THE LOWEST MODE VALUE TAKEN LAMDA= 0.00000000 SEARCHING FOR LAMDA THAT MINIMIZES ALONG ALL OTHER MODES VALUE TAKEN LAMDA= 0.00000000 STEP TAKEN. STEPSIZE IS 0.000117 0CURRENT PARAMETER VALUES (INTERNAL COORDINATES) I X GRADIENT DISPLACEMENT NEWX 1 3.963752 -0.000001 0.000018 3.963770 2 2.559394 0.000000 -0.000004 2.559390 3 2.025548 0.000000 0.000000 2.025548 4 2.020962 0.000000 0.000000 2.020962 5 2.849442 0.000000 0.000000 2.849442 6 2.027971 0.000000 0.000000 2.027971 7 3.596295 0.000001 -0.000012 3.596283 8 2.413456 0.000002 -0.000005 2.413450 9 2.373972 -0.000003 0.000007 2.373978 10 1.953252 -0.000009 0.000040 1.953292 11 2.659423 0.000000 0.000001 2.659423 12 2.856563 0.000000 0.000001 2.856564 13 2.044075 0.000000 0.000000 2.044075 14 1.802956 0.000000 0.000000 1.802956 15 2.564208 0.000001 -0.000001 2.564207 16 2.588399 0.000001 -0.000001 2.588398 17 2.558402 0.000000 0.000000 2.558402 18 1.174404 -0.000002 0.000017 1.174421 19 1.877801 -0.000001 -0.000003 1.877798 20 1.713465 0.000000 -0.000010 1.713454 21 2.143635 0.000000 0.000002 2.143636 22 2.103499 0.000000 0.000000 2.103499 23 2.822459 0.000002 -0.000010 2.822450 24 1.776368 0.000004 -0.000007 1.776361 25 2.118400 0.000002 -0.000009 2.118391 26 1.684033 -0.000006 0.000026 1.684059 27 2.062853 0.000000 0.000008 2.062861 28 1.960059 0.000000 0.000003 1.960062 29 1.940340 0.000000 0.000000 1.940340 30 1.899487 0.000000 0.000001 1.899488 31 1.975537 0.000000 -0.000001 1.975536 32 1.965866 0.000000 0.000001 1.965867 33 1.906870 0.000000 0.000000 1.906870 34 1.955777 0.000000 0.000000 1.955776 35 -2.040594 0.000000 -0.000003 -2.040598 36 2.096952 0.000000 0.000005 2.096957 37 1.497969 0.000000 -0.000006 1.497963 38 -1.743765 0.000000 -0.000001 -1.743766 39 3.171730 -0.000002 -0.000037 3.171693 40 -1.422452 -0.000004 -0.000015 -1.422467 41 -0.006877 -0.000003 0.000006 -0.006871 42 1.788731 0.000003 -0.000085 1.788645 43 3.135619 0.000000 0.000005 3.135625 44 -0.307247 0.000000 0.000001 -0.307246 45 1.761250 0.000000 0.000000 1.761251 46 -2.473537 0.000000 -0.000001 -2.473538 47 -1.316428 0.000000 0.000034 -1.316395 48 -1.086588 0.000000 -0.000004 -1.086591 49 0.989345 0.000000 -0.000002 0.989343 50 3.062176 0.000000 -0.000003 3.062172 0 ITEM VALUE THRESHOLD CONVERGED? 0MAXIMUM FORCE 0.000009 0.000450 YES RMS FORCE 0.000002 0.000300 YES MAXIMUM DISPLACEMENT 0.000085 0.001800 YES RMS DISPLACEMENT 0.000017 0.001200 YES ************************************************* ** CONVERGENCE CRITERIA APPARENTLY SATISFIED ** ************************************************* --------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! ---------------------- ----------------------- ! Name Value Derivative information (Atomic Units) ! ------------------------------------------------------------------------ ! R2 2.0975 -DE/DX = -0.000001 ! ! R3 1.3544 -DE/DX = 0. ! ! R4 1.0719 -DE/DX = 0. ! ! R5 1.0694 -DE/DX = 0. ! ! R6 1.5079 -DE/DX = 0. ! ! R7 1.0732 -DE/DX = 0. ! ! R8 1.9031 -DE/DX = 0.000001 ! ! R9 1.2771 -DE/DX = 0.000002 ! ! R10 1.2563 -DE/DX = -0.000003 ! ! R11 1.0336 -DE/DX = -0.000009 ! ! R13 1.4073 -DE/DX = 0. ! ! R14 1.5116 -DE/DX = 0. ! ! R15 1.0817 -DE/DX = 0. ! ! R16 0.9541 -DE/DX = 0. ! ! R17 1.3569 -DE/DX = 0.000001 ! ! R18 1.3697 -DE/DX = 0.000001 ! ! R19 1.3538 -DE/DX = 0. ! ! A3 67.2884 -DE/DX = -0.000002 ! ! A4 107.59 -DE/DX = -0.000001 ! ! A5 98.1743 -DE/DX = 0. ! ! A6 122.8212 -DE/DX = 0. ! ! A7 120.5216 -DE/DX = 0. ! ! A8 161.715 -DE/DX = 0.000002 ! ! A9 101.7784 -DE/DX = 0.000004 ! ! A10 121.3754 -DE/DX = 0.000002 ! ! A11 96.488 -DE/DX = -0.000006 ! ! A12 118.1928 -DE/DX = 0. ! ! A13 112.3031 -DE/DX = 0. ! ! A14 111.1733 -DE/DX = 0. ! ! A15 108.8326 -DE/DX = 0. ! ! A16 113.1899 -DE/DX = 0. ! ! A17 112.6358 -DE/DX = 0. ! ! A18 109.2556 -DE/DX = 0. ! ! A19 112.0577 -DE/DX = 0. ! ! T4 -116.9174 -DE/DX = 0. ! ! T5 120.1465 -DE/DX = 0. ! ! T6 85.8273 -DE/DX = 0. ! ! T7 -99.9104 -DE/DX = 0. ! ! T8 181.7267 -DE/DX = -0.000002 ! ! T9 -81.5005 -DE/DX = -0.000004 ! ! T10 -0.394 -DE/DX = -0.000003 ! ! T11 102.4867 -DE/DX = 0.000003 ! ! T12 179.6577 -DE/DX = 0. ! ! T13 -17.6039 -DE/DX = 0. ! ! T14 100.9122 -DE/DX = 0. ! ! T15 -141.7232 -DE/DX = 0. ! ! T16 -75.4258 -DE/DX = 0. ! ! T17 -62.2569 -DE/DX = 0. ! ! T18 56.6853 -DE/DX = 0. ! ! T19 175.4497 -DE/DX = 0. ! ------------------------------------------------------------------------ PREDICTED CHANGE IN ENERGY 0.000000 EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF-EF- Standard basis: 6-31G (S, S=P, 6D, 7F) Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 122 basis functions 292 primitive gaussians 48 alpha electrons 48 beta electrons nuclear repulsion energy 776.0351276544 Hartrees. DipDrv: MaxL=4. DipDrv: will hold 34 matrices at once. Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha eigenvalues -- -26.36590 -26.36157 -26.36098 -20.72822 -20.60836 Alpha eigenvalues -- -20.58071 -20.56061 -11.55089 -11.39402 -11.36957 Alpha eigenvalues -- -11.33877 -11.32880 -1.75330 -1.65518 -1.65408 Alpha eigenvalues -- -1.47344 -1.43161 -1.37672 -1.32483 -1.15488 Alpha eigenvalues -- -1.07355 -0.94801 -0.87206 -0.83737 -0.83146 Alpha eigenvalues -- -0.82716 -0.80095 -0.76186 -0.75942 -0.72757 Alpha eigenvalues -- -0.71162 -0.70926 -0.67939 -0.67699 -0.67185 Alpha eigenvalues -- -0.66647 -0.66331 -0.63546 -0.62724 -0.61418 Alpha eigenvalues -- -0.60771 -0.58013 -0.55224 -0.52855 -0.50953 Alpha eigenvalues -- -0.46045 -0.44139 -0.38802 0.03019 0.10784 Alpha eigenvalues -- 0.17388 0.18555 0.22404 0.24172 0.27253 Alpha eigenvalues -- 0.27770 0.28492 0.30951 0.33023 0.34774 Alpha eigenvalues -- 0.37527 0.38709 0.42238 0.44626 0.45808 Alpha eigenvalues -- 0.47606 0.48864 0.66347 0.70319 0.71893 Alpha eigenvalues -- 0.73438 0.74844 0.78827 0.79356 0.82029 Alpha eigenvalues -- 0.85396 0.86248 0.88417 0.89270 0.91467 Alpha eigenvalues -- 0.93670 0.98909 1.04534 1.08522 1.10625 Alpha eigenvalues -- 1.12141 1.12975 1.14558 1.16004 1.16816 Alpha eigenvalues -- 1.19555 1.20234 1.24661 1.26511 1.33162 Alpha eigenvalues -- 1.34438 1.35247 1.39060 1.43376 1.44841 Alpha eigenvalues -- 1.45747 1.47934 1.49408 1.52423 1.53301 Alpha eigenvalues -- 1.58506 1.61317 1.64202 1.66224 1.68598 Alpha eigenvalues -- 1.72382 1.75152 1.81479 1.82809 1.87979 Alpha eigenvalues -- 1.95555 2.08065 2.09998 2.16161 2.46464 Alpha eigenvalues -- 2.50911 2.88009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088868 -0.000177 0.444974 0.387536 0.390794 -0.054961 2 O -0.000177 8.301769 0.006958 -0.002418 -0.002355 -0.015780 3 C 0.444974 0.006958 5.419090 -0.042876 -0.037333 0.189095 4 H 0.387536 -0.002418 -0.042876 0.432803 -0.013320 0.002115 5 H 0.390794 -0.002355 -0.037333 -0.013320 0.392507 -0.003705 6 C -0.054961 -0.015780 0.189095 0.002115 -0.003705 5.246461 7 H -0.030047 -0.002886 0.376240 -0.000911 0.001599 -0.022820 8 O 0.003716 0.006368 0.005970 -0.000032 -0.000015 -0.000353 9 C 0.000270 -0.000106 0.000256 -0.000003 0.000003 0.000024 10 O -0.000105 -0.061227 0.000079 0.000162 -0.000003 -0.000003 11 H 0.002038 0.128676 0.002552 -0.000020 0.000149 0.000298 12 H 0.000021 0.000173 0.000027 0.000000 0.000000 0.000000 13 O -0.000195 -0.001922 -0.073680 0.000267 0.006669 0.157830 14 C -0.003319 0.000835 -0.072773 -0.000020 -0.000128 0.233030 15 H 0.003368 0.000569 -0.054106 -0.000005 0.000242 0.393658 16 H -0.000126 0.002450 -0.000316 -0.000015 -0.000425 -0.025123 17 F 0.001626 -0.000001 0.001554 0.000007 0.000140 -0.058811 18 F -0.000036 0.000000 0.006149 0.000000 0.000007 -0.053495 19 F -0.000022 -0.000001 0.003111 0.000000 0.000002 -0.050244 7 8 9 10 11 12 1 C -0.030047 0.003716 0.000270 -0.000105 0.002038 0.000021 2 O -0.002886 0.006368 -0.000106 -0.061227 0.128676 0.000173 3 C 0.376240 0.005970 0.000256 0.000079 0.002552 0.000027 4 H -0.000911 -0.000032 -0.000003 0.000162 -0.000020 0.000000 5 H 0.001599 -0.000015 0.000003 -0.000003 0.000149 0.000000 6 C -0.022820 -0.000353 0.000024 -0.000003 0.000298 0.000000 7 H 0.408640 0.000009 0.000020 0.000127 0.000227 0.000001 8 O 0.000009 8.497588 0.294127 -0.119319 -0.013570 -0.069669 9 C 0.000020 0.294127 4.453909 0.316328 -0.021589 0.382114 10 O 0.000127 -0.119319 0.316328 8.533716 0.108551 -0.065993 11 H 0.000227 -0.013570 -0.021589 0.108551 0.265208 0.003007 12 H 0.000001 -0.069669 0.382114 -0.065993 0.003007 0.551939 13 O 0.002095 -0.000049 -0.000001 0.000000 0.000169 0.000000 14 C 0.001057 0.000002 0.000000 0.000000 0.000007 0.000000 15 H -0.000230 -0.000168 0.000002 -0.000003 -0.000119 -0.000001 16 H -0.000026 0.000745 0.000009 0.000009 0.000071 0.000002 17 F -0.000035 0.000000 0.000000 0.000000 0.000000 0.000000 18 F 0.002961 0.000000 0.000000 0.000000 0.000000 0.000000 19 F 0.000026 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000195 -0.003319 0.003368 -0.000126 0.001626 -0.000036 2 O -0.001922 0.000835 0.000569 0.002450 -0.000001 0.000000 3 C -0.073680 -0.072773 -0.054106 -0.000316 0.001554 0.006149 4 H 0.000267 -0.000020 -0.000005 -0.000015 0.000007 0.000000 5 H 0.006669 -0.000128 0.000242 -0.000425 0.000140 0.000007 6 C 0.157830 0.233030 0.393658 -0.025123 -0.058811 -0.053495 7 H 0.002095 0.001057 -0.000230 -0.000026 -0.000035 0.002961 8 O -0.000049 0.000002 -0.000168 0.000745 0.000000 0.000000 9 C -0.000001 0.000000 0.000002 0.000009 0.000000 0.000000 10 O 0.000000 0.000000 -0.000003 0.000009 0.000000 0.000000 11 H 0.000169 0.000007 -0.000119 0.000071 0.000000 0.000000 12 H 0.000000 0.000000 -0.000001 0.000002 0.000000 0.000000 13 O 8.477801 -0.062191 -0.034971 0.268463 0.002106 0.000933 14 C -0.062191 4.185881 -0.038863 0.004855 0.196655 0.171167 15 H -0.034971 -0.038863 0.480200 -0.003531 0.002197 0.001518 16 H 0.268463 0.004855 -0.003531 0.290399 -0.000055 -0.000030 17 F 0.002106 0.196655 0.002197 -0.000055 9.332648 -0.043762 18 F 0.000933 0.171167 0.001518 -0.000030 -0.043762 9.369440 19 F 0.002950 0.204965 0.000180 -0.000079 -0.045049 -0.044209 19 1 C -0.000022 2 O -0.000001 3 C 0.003111 4 H 0.000000 5 H 0.000002 6 C -0.050244 7 H 0.000026 8 O 0.000000 9 C 0.000000 10 O 0.000000 11 H 0.000000 12 H 0.000000 13 O 0.002950 14 C 0.204965 15 H 0.000180 16 H -0.000079 17 F -0.045049 18 F -0.044209 19 F 9.312067 Total atomic charges: 1 1 C -0.234222 2 O -0.360925 3 C -0.174970 4 H 0.236728 5 H 0.265174 6 C 0.062783 7 H 0.263953 8 O -0.605351 9 C 0.574638 10 O -0.712320 11 H 0.524345 12 H 0.198378 13 O -0.746273 14 C 1.178837 15 H 0.250062 16 H 0.462722 17 F -0.389220 18 F -0.410644 19 F -0.383695 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.267680 2 O 0.163420 3 C 0.088983 4 H 0.000000 5 H 0.000000 6 C 0.312845 7 H 0.000000 8 O -0.605351 9 C 0.773016 10 O -0.712320 11 H 0.000000 12 H 0.000000 13 O -0.283551 14 C 1.178837 15 H 0.000000 16 H 0.000000 17 F -0.389220 18 F -0.410644 19 F -0.383695 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 3991.2089 Charge= 0.0000 electrons Dipole moment (Debye): X= -0.7441 Y= 1.7101 Z= -0.6420 Tot= 1.9723 Quadrupole moment (Debye-Ang): XX= -73.6360 YY= -82.3969 ZZ= -71.5958 XY= 7.1715 XZ= 5.9691 YZ= -3.3639 Octapole moment (Debye-Ang**2): XXX= -275.1253 YYY= 117.8119 ZZZ= -236.7223 XYY= -95.4447 XXY= 56.9753 XXZ= -67.0541 XZZ= -83.9295 YZZ= 50.5329 YYZ= -98.4688 XYZ= -5.1918 Hexadecapole moment (Debye-Ang**3): XXXX= -1863.1464 YYYY= -1121.5703 ZZZZ= -1655.3896 XXXY= 544.0465 XXXZ= 158.8793 YYYX= 577.3919 YYYZ= -252.6959 ZZZX= 78.4475 ZZZY= -46.8399 XXYY= -510.8933 XXZZ= -546.7397 YYZZ= -492.7833 XXYZ= -51.5943 YYXZ= 56.8754 ZZXY= 127.8304 N-N= 7.760351276544D+02 E-N=-3.424983244569D+03 KE= 7.906276215022D+02 Updating new format database. Unable to open new format main database, error: No browse error message available. 1\1\GINC-TITANIUM\PTS\RHF\6-31G\C5H7F3O4\UNKNOWN\1-May-1993\1\\#N RHF/ 6-31G NOSYMM SCF=DIRECT OPT(CALCFC,EF,TS)\\ts90-g,restart h-bonding2,m p2\\0,1\C\O,1,R2\C,1,R3,2,A3\H,1,R4,2,A4,3,T4,0\H,1,R5,2,A5,3,T5,0\C,3 ,R6,1,A6,2,T6,0\H,3,R7,1,A7,2,T7,0\O,2,R8,1,A8,3,T8,0\C,8,R9,2,A9,1,T9 ,0\O,9,R10,8,A10,2,T10,0\H,2,R11,1,A11,3,T11,0\H,9,1.08995,8,A12,2,T12 ,0\O,6,R13,3,A13,1,T13,0\C,6,R14,3,A14,1,T14,0\H,6,R15,3,A15,1,T15,0\H ,13,R16,6,A16,3,T16,0\F,14,R17,6,A17,3,T17,0\F,14,R18,6,A18,3,T18,0\F, 14,R19,6,A19,3,T19,0\\R2=2.09752731\R3=1.35437288\R4=1.07187379\R5=1.0 694469\R6=1.50785963\R7=1.07315603\R8=1.90307749\R9=1.27714591\R10=1.2 5625185\R11=1.03361642\R13=1.40730612\R14=1.5116282\R15=1.08167807\R16 =0.95408316\R17=1.35692042\R18=1.36972171\R19=1.35384789\A3=67.2883950 3\A4=107.59004864\A5=98.17429212\A6=122.8212134\A7=120.52162837\A8=161 .71501626\A9=101.77841742\A10=121.37536989\A11=96.48796581\A12=118.192 75\A13=112.303093\A14=111.17328316\A15=108.83256489\A16=113.18993126\A 17=112.63581126\A18=109.25558951\A19=112.05774158\T4=-116.91743683\T5= 120.14650181\T6=85.82729457\T7=-99.91035181\T8=181.72672465\T9=-81.500 47194\T10=-0.39400677\T11=102.48672474\T12=179.65774876\T13=-17.603940 17\T14=100.91221398\T15=-141.72322442\T16=-75.42579213\T17=-62.2568955 8\T18=56.68532039\T19=175.44974241\\Version=SGI-G92RevB\HF=-790.678305 2\RMSD=5.106e-09\RMSF=1.652e-03\Dipole=-0.2927342,0.6727809,-0.2525834 \PG=C01 [X(C5H7F3O4)]\\@ The archive entry for this job was punched. IF YOU DON'T HAVE THE LAW - ARGUE THE FACTS. IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 19 hours 41 minutes 33.5 seconds. File lengths (MBytes): RWF= 83 Int= 0 D2E= 0 Chk= 2 Scr= 0 0Normal termination of Gaussian 92. REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION.