******************************************************************************* ** MOPAC 93 (c) Fujitsu ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC 93.00 CALC'D. Fri Dec 20 17:29:35 1996 * T= - A TIME OF 3600.000 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.000 SECONDS * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * THERMO - THERMODYNAMIC QUANTITIES TO BE CALCULATED ***********************************************************************190BY190 THERMO PM3 PRECISE one two ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.51448 * 1 3 C 1.51471 * 120.00000 2 1 4 C 1.51454 * 120.00000 0.00000 3 2 1 5 C 1.51464 * 120.00000 0.00000 4 3 2 6 C 1.51460 * 120.00000 0.00000 5 4 3 7 H 1.10912 * 107.82421 * 123.83100 * 1 2 3 8 H 1.10910 * 107.81849 * -123.85637 * 1 2 3 9 H 1.10925 * 107.87811 * 123.95204 * 2 3 4 10 H 1.10904 * 107.79671 * -123.81016 * 2 3 4 11 H 1.10908 * 107.82061 * 123.85901 * 3 4 5 12 H 1.10907 * 107.83649 * -123.85618 * 3 4 5 13 H 1.10910 * 107.82193 * 123.85163 * 4 5 6 14 H 1.10910 * 107.82022 * -123.85253 * 4 5 6 15 H 1.10909 * 107.82384 * 123.85212 * 5 6 1 16 H 1.10910 * 107.82189 * -123.84799 * 5 6 1 17 H 1.10909 * 107.82137 * 123.85349 * 6 1 2 18 H 1.10910 * 107.82454 * -123.85317 * 6 1 2 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C 0.0000 0.0000 0.0000 2 C 1.5145 0.0000 0.0000 3 C 2.2718 1.3118 0.0000 4 C 1.5146 2.6234 0.0000 5 C -0.0001 2.6234 0.0000 6 C -0.7574 1.3117 0.0000 7 H -0.3395 -0.5879 -0.8771 8 H -0.3394 -0.5883 0.8769 9 H 1.8548 -0.5897 -0.8757 10 H 1.8539 -0.5873 0.8774 11 H 2.9510 1.3120 -0.8768 12 H 2.9511 1.3117 0.8767 13 H 1.8540 3.2116 -0.8769 14 H 1.8540 3.2116 0.8769 15 H -0.3397 3.2115 -0.8769 16 H -0.3397 3.2114 0.8769 17 H -1.4365 1.3116 -0.8769 18 H -1.4365 1.3116 0.8769 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). MOLECULAR POINT GROUP : D6h RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS = 18 INTERATOMIC DISTANCES C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 0.000000 C 2 1.514480 0.000000 C 3 2.623354 1.514707 0.000000 C 4 3.029216 2.623402 1.514536 0.000000 C 5 2.623402 3.029210 2.623344 1.514641 0.000000 C 6 1.514669 2.623344 3.029209 2.623401 1.514601 0.000000 H 7 1.109117 2.133569 3.346186 3.810385 3.346146 2.133615 H 8 1.109100 2.133482 3.346261 3.810610 3.346452 2.133890 H 9 2.134236 1.109249 2.134568 3.347640 3.812029 3.347513 H 10 2.133449 1.109044 2.133353 3.345724 3.809964 3.345869 H 11 3.346416 2.133931 1.109084 2.133546 3.346273 3.810630 H 12 3.346333 2.133760 1.109073 2.133746 3.346426 3.810672 H 13 3.810577 3.346402 2.133712 1.109099 2.133665 3.346302 H 14 3.810578 3.346418 2.133736 1.109100 2.133643 3.346289 H 15 3.346334 3.810583 3.346330 2.133788 1.109094 2.133652 H 16 3.346289 3.810531 3.346287 2.133767 1.109096 2.133629 H 17 2.133678 3.346236 3.810583 3.346421 2.133799 1.109092 H 18 2.133722 3.346272 3.810598 3.346411 2.133772 1.109095 H 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 0.000000 H 8 1.753957 0.000000 H 9 2.194321 2.808201 0.000000 H 10 2.808751 2.193250 1.753091 0.000000 H 11 3.799574 4.184839 2.194993 2.808620 0.000000 H 12 4.184732 3.799576 2.808564 2.193198 1.753553 0.000000 H 13 4.387158 4.724966 3.801280 4.184412 2.193602 2.808629 H 14 4.724790 4.387449 4.185860 3.798941 2.808464 2.193924 H 15 3.799343 4.184923 4.389194 4.724439 3.799599 4.184930 H 16 4.184635 3.799683 4.726110 4.386606 4.184745 3.799743 H 17 2.193438 2.808641 3.800993 4.184458 4.387496 4.725017 H 18 2.808522 2.193898 4.185609 3.799027 4.724998 4.387571 1 H 13 H 14 H 15 H 16 H 17 H 18 ------------------------------------------------------------------------------ H 13 0.000000 H 14 1.753773 0.000000 H 15 2.193718 2.808543 0.000000 H 16 2.808578 2.193655 1.753790 0.000000 H 17 3.799665 4.184850 2.193777 2.808607 0.000000 H 18 4.184849 3.799634 2.808563 2.193701 1.753720 0.000000 HEAT OF FORMATION = -14.058461 KCALS/MOLE INTERNAL COORDINATE DERIVATIVES NUMBER ATOM BOND ANGLE DIHEDRAL 1 C 2 C -0.092243 3 C 0.120490 0.049892 4 C 0.004060 0.119283 -0.062156 5 C 0.043330 0.113857 -0.044930 6 C -0.017774 0.058796 -0.019312 7 H -0.005215 -0.002434 0.000493 8 H -0.009929 -0.013373 -0.018899 9 H 0.062742 0.063428 -0.170034 10 H -0.109230 0.047409 0.059770 11 H -0.043659 0.039316 -0.042335 12 H -0.046527 0.026848 0.052931 13 H -0.021575 0.022361 -0.022566 14 H -0.021782 0.023763 0.020654 15 H -0.022595 0.021637 -0.021185 16 H -0.022231 0.020705 0.018788 17 H -0.026322 0.027074 -0.028491 18 H -0.024805 0.024010 0.028832 GRADIENT NORM = 0.37517 TIME FOR SCF CALCULATION = 0.31 TIME FOR DERIVATIVES = 0.59 MOLECULAR WEIGHT = 84.16 PRINCIPAL MOMENTS OF INERTIA IN CM(-1) A = 0.139249 B = 0.139243 C = 0.075415 PRINCIPAL MOMENTS OF INERTIA IN UNITS OF 10**(-40)*GRAM-CM**2 A = 201.026992 B = 201.036080 C = 371.181270 ORIENTATION OF MOLECULE IN FORCE CALCULATION NO. ATOM X Y Z 1 C -0.7572 -1.3117 0.0000 2 C 0.7572 -1.3117 0.0000 3 C 1.5146 0.0001 0.0000 4 C 0.7573 1.3117 0.0000 5 C -0.7573 1.3117 0.0000 6 C -1.5146 0.0000 0.0000 7 H -1.0967 -1.8996 -0.8771 8 H -1.0966 -1.9000 0.8768 9 H 1.0976 -1.9014 -0.8757 10 H 1.0966 -1.8991 0.8774 11 H 2.1938 0.0003 -0.8768 12 H 2.1938 0.0000 0.8767 13 H 1.0968 1.8999 -0.8769 14 H 1.0967 1.8999 0.8769 15 H -1.0969 1.8998 -0.8769 16 H -1.0969 1.8997 0.8769 17 H -2.1937 -0.0001 -0.8769 18 H -2.1938 -0.0001 0.8768 FIRST DERIVATIVES WILL BE USED IN THE CALCULATION OF SECOND DERIVATIVES ESTIMATED TIME TO COMPLETE CALCULATION = 194.51 SECONDS FOR POINT-GROUP D6h THERE ARE 24 UNIQUE SYMMETRY FUNCTIONS. STEP: 1 TIME = 3.37 SECS, INTEGRAL = 3.37 TIME LEFT: 3595.73 STEP: 2 TIME = 3.36 SECS, INTEGRAL = 6.73 TIME LEFT: 3592.37 STEP: 3 TIME = 3.45 SECS, INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 4 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 5 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 6 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 7 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 8 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 9 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 10 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 11 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 12 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 13 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 14 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 15 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 16 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 17 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 18 INTEGRAL = 10.18 TIME LEFT: 3588.92 STEP: 19 TIME = 3.50 SECS, INTEGRAL = 13.68 TIME LEFT: 3585.42 STEP: 20 TIME = 3.50 SECS, INTEGRAL = 17.18 TIME LEFT: 3581.92 STEP: 21 TIME = 3.45 SECS, INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 22 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 23 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 24 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 25 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 26 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 27 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 28 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 29 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 30 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 31 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 32 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 33 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 34 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 35 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 36 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 37 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 38 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 39 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 40 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 41 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 42 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 43 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 44 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 45 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 46 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 47 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 48 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 49 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 50 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 51 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 52 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 53 INTEGRAL = 20.64 TIME LEFT: 3578.46 STEP: 54 INTEGRAL = 20.64 TIME LEFT: 3578.46 FORCE MATRIX IN MILLIDYNES/ANGSTROM C 1 C 2 C 3 C 4 C 5 C 6 ------------------------------------------------------------------------------ C 1 7.141297 C 2 2.172865 7.141297 C 3 0.259748 2.172865 7.141297 C 4 0.017683 0.259748 2.172865 7.141297 C 5 0.259860 0.017683 0.259748 2.172865 7.141297 C 6 2.170191 0.259860 0.017683 0.259748 2.172865 7.141297 H 7 2.219135 0.214165 0.013657 0.001474 0.013690 0.214294 H 8 2.219465 0.214219 0.013635 0.001423 0.013578 0.214196 H 9 0.214347 2.219211 0.214145 0.013703 0.001508 0.013682 H 10 0.214196 2.219465 0.214219 0.013635 0.001423 0.013578 H 11 0.013682 0.214347 2.219211 0.214145 0.013703 0.001508 H 12 0.013578 0.214196 2.219465 0.214219 0.013635 0.001423 H 13 0.001508 0.013682 0.214347 2.219211 0.214145 0.013703 H 14 0.001423 0.013578 0.214196 2.219465 0.214219 0.013635 H 15 0.013703 0.001508 0.013682 0.214347 2.219211 0.214145 H 16 0.013635 0.001423 0.013578 0.214196 2.219465 0.214219 H 17 0.214145 0.013703 0.001508 0.013682 0.214347 2.219211 H 18 0.214219 0.013635 0.001423 0.013578 0.214196 2.219465 H 7 H 8 H 9 H 10 H 11 H 12 ------------------------------------------------------------------------------ H 7 2.492632 H 8 0.303395 2.492632 H 9 0.013516 0.012500 2.492632 H 10 0.012513 0.013620 0.303395 2.492632 H 11 0.000651 0.001732 0.013516 0.012500 2.492632 H 12 0.001727 0.000641 0.012513 0.013620 0.303395 2.492632 H 13 0.000134 0.000211 0.000651 0.001732 0.013516 0.012500 H 14 0.000211 0.000134 0.001727 0.000641 0.012513 0.013620 H 15 0.000641 0.001727 0.000134 0.000211 0.000651 0.001732 H 16 0.001732 0.000651 0.000211 0.000134 0.001727 0.000641 H 17 0.013620 0.012513 0.000641 0.001727 0.000134 0.000211 H 18 0.012500 0.013516 0.001732 0.000651 0.000211 0.000134 1 H 13 H 14 H 15 H 16 H 17 H 18 ------------------------------------------------------------------------------ H 13 2.492632 H 14 0.303395 2.492632 H 15 0.013516 0.012500 2.492632 H 16 0.012513 0.013620 0.303395 2.492632 H 17 0.000651 0.001732 0.013516 0.012500 2.492632 H 18 0.001727 0.000641 0.012513 0.013620 0.303395 2.492632 HEAT OF FORMATION = -14.058461 KCALS/MOLE ZERO POINT ENERGY 100.587 KCAL/MOL THE LAST 6 VIBRATIONS ARE THE TRANSLATION AND ROTATION MODES THE FIRST THREE OF THESE BEING TRANSLATIONS IN X, Y, AND Z, RESPECTIVELY NORMAL COORDINATE ANALYSIS Root No. 1 2 3 4 5 6 7 8 1 B1g 1 E2u 1 E2u 1 E2g 1 E2g 1 A2u 1 E1g 1 E1g -267.8 -195.1 -195.1 482.5 482.5 637.4 678.9 678.9 1 0.0000 0.0000 0.0000 -0.0625 -0.0489 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 0.0009 -0.1119 0.0000 0.0000 0.0000 3 0.0456 0.0699 -0.0308 0.0000 0.0000 -0.0167 0.0072 0.0406 4 0.0000 0.0000 0.0000 -0.0469 -0.0639 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.1122 0.0029 0.0000 0.0000 0.0000 6 -0.0456 -0.0624 -0.0434 0.0000 0.0000 -0.0167 0.0391 0.0141 7 0.0000 0.0000 0.0000 0.0902 -0.0870 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0391 0.0403 0.0000 0.0000 0.0000 9 0.0456 -0.0075 0.0742 0.0000 0.0000 -0.0167 0.0319 -0.0265 10 0.0000 0.0000 0.0000 0.0625 0.0489 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 -0.0009 0.1119 0.0000 0.0000 0.0000 12 -0.0456 0.0699 -0.0308 0.0000 0.0000 -0.0167 -0.0072 -0.0406 13 0.0000 0.0000 0.0000 0.0469 0.0639 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 -0.1122 -0.0029 0.0000 0.0000 0.0000 15 0.0456 -0.0624 -0.0434 0.0000 0.0000 -0.0167 -0.0391 -0.0141 16 0.0000 0.0000 0.0000 -0.0902 0.0870 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 -0.0391 -0.0403 0.0000 0.0000 0.0000 18 -0.0456 -0.0075 0.0742 0.0000 0.0000 -0.0167 -0.0319 0.0265 19 -0.0486 -0.0727 -0.0028 -0.0139 -0.0650 -0.0735 0.0821 0.0885 20 -0.0842 -0.0948 0.0618 -0.0293 -0.1114 -0.1272 -0.0066 0.1791 21 0.1205 0.1613 -0.0710 0.0011 0.0044 0.0998 -0.0207 -0.1170 22 0.0486 0.0727 0.0028 -0.0139 -0.0650 0.0735 -0.0820 -0.0885 23 0.0842 0.0948 -0.0618 -0.0293 -0.1114 0.1272 0.0066 -0.1791 24 0.1205 0.1613 -0.0710 -0.0011 -0.0044 0.0998 -0.0207 -0.1170 25 -0.0486 -0.0719 -0.0110 -0.0647 -0.0161 0.0735 -0.0735 -0.0956 26 0.0842 0.0805 0.0786 0.1107 0.0330 -0.1272 0.1790 0.0249 27 -0.1205 -0.1440 -0.1002 -0.0044 -0.0012 0.0998 -0.1125 -0.0407 28 0.0486 0.0719 0.0110 -0.0647 -0.0161 -0.0735 0.0735 0.0956 29 -0.0842 -0.0806 -0.0786 0.1107 0.0330 0.1272 -0.1790 -0.0249 30 -0.1205 -0.1440 -0.1001 0.0044 0.0012 0.0998 -0.1125 -0.0407 31 0.0973 -0.0127 0.1257 0.0959 -0.0924 0.1469 -0.1565 0.1300 32 0.0000 0.0375 0.0036 -0.0019 -0.0019 0.0000 -0.0485 -0.0574 33 0.1205 -0.0173 0.1712 0.0033 -0.0032 0.0998 -0.0918 0.0763 34 -0.0973 0.0127 -0.1257 0.0959 -0.0924 -0.1469 0.1565 -0.1300 35 0.0000 -0.0375 -0.0036 -0.0019 -0.0019 0.0000 0.0485 0.0574 36 0.1205 -0.0173 0.1711 -0.0033 0.0032 0.0998 -0.0918 0.0763 37 -0.0486 0.0727 0.0028 0.0139 0.0650 0.0735 0.0820 0.0885 38 -0.0842 0.0948 -0.0618 0.0293 0.1114 0.1272 -0.0066 0.1791 39 -0.1205 0.1613 -0.0710 0.0011 0.0044 0.0998 0.0207 0.1170 40 0.0486 -0.0727 -0.0028 0.0139 0.0650 -0.0735 -0.0821 -0.0885 41 0.0842 -0.0948 0.0618 0.0293 0.1114 -0.1272 0.0066 -0.1791 42 -0.1205 0.1613 -0.0710 -0.0011 -0.0044 0.0998 0.0207 0.1170 43 -0.0486 0.0719 0.0110 0.0647 0.0161 -0.0735 -0.0735 -0.0956 44 0.0842 -0.0806 -0.0786 -0.1107 -0.0330 0.1272 0.1790 0.0249 45 0.1205 -0.1440 -0.1002 -0.0044 -0.0012 0.0998 0.1125 0.0407 46 0.0486 -0.0719 -0.0110 0.0647 0.0161 0.0735 0.0735 0.0956 47 -0.0842 0.0806 0.0786 -0.1107 -0.0330 -0.1272 -0.1790 -0.0249 48 0.1205 -0.1440 -0.1002 0.0044 0.0012 0.0998 0.1125 0.0407 49 0.0973 0.0127 -0.1257 -0.0959 0.0924 -0.1469 -0.1565 0.1300 50 0.0000 -0.0375 -0.0036 0.0019 0.0019 0.0000 -0.0485 -0.0574 51 -0.1205 -0.0173 0.1711 0.0033 -0.0032 0.0998 0.0918 -0.0763 52 -0.0973 -0.0127 0.1257 -0.0959 0.0924 0.1469 0.1565 -0.1300 53 0.0000 0.0375 0.0036 0.0019 0.0019 0.0000 0.0485 0.0574 54 -0.1205 -0.0173 0.1711 -0.0033 0.0032 0.0998 0.0918 -0.0763 Root No. 9 10 11 12 13 14 15 16 1 B2u 2 E2u 2 E2u 1 A1g 1 E1u 1 E1u 1 B2g 1 A1u 796.6 850.4 850.4 859.5 914.7 914.7 983.6 1065.3 1 0.0426 0.0000 0.0000 0.0429 -0.0137 -0.0492 0.0000 0.0000 2 0.0738 0.0000 0.0000 0.0744 -0.0604 -0.0021 0.0000 0.0000 3 0.0000 0.0418 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0426 0.0000 0.0000 -0.0429 0.0423 0.0282 0.0000 0.0000 5 -0.0738 0.0000 0.0000 0.0744 0.0165 -0.0585 0.0000 0.0000 6 0.0000 0.0059 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.0852 0.0000 0.0000 -0.0859 -0.0524 0.0384 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.0266 0.0367 0.0000 0.0000 9 0.0000 -0.0478 -0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0426 0.0000 0.0000 -0.0429 -0.0137 -0.0492 0.0000 0.0000 11 0.0738 0.0000 0.0000 -0.0744 -0.0604 -0.0021 0.0000 0.0000 12 0.0000 0.0418 -0.0309 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0426 0.0000 0.0000 0.0429 0.0423 0.0282 0.0000 0.0000 14 -0.0738 0.0000 0.0000 -0.0744 0.0165 -0.0585 0.0000 0.0000 15 0.0000 0.0059 0.0515 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.0852 0.0000 0.0000 0.0859 -0.0524 0.0384 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 0.0266 0.0367 0.0000 0.0000 18 0.0000 -0.0478 -0.0206 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0514 0.1464 0.0743 0.0509 0.0330 -0.1687 0.1594 0.1594 20 0.0890 0.0513 -0.1432 0.0882 -0.0990 0.0618 -0.0920 -0.0920 21 -0.0099 -0.0507 0.0374 -0.0102 0.0077 0.0034 0.0000 0.0000 22 0.0514 -0.1464 -0.0743 0.0509 0.0330 -0.1687 -0.1594 -0.1594 23 0.0890 -0.0513 0.1432 0.0882 -0.0990 0.0618 0.0920 0.0920 24 0.0099 -0.0507 0.0374 0.0102 -0.0077 -0.0034 0.0000 0.0000 25 0.0514 -0.1545 -0.0558 -0.0509 0.1698 0.0201 -0.1594 0.1594 26 -0.0890 -0.0699 0.1352 0.0882 0.0888 -0.0758 -0.0920 0.0920 27 0.0099 -0.0072 -0.0624 -0.0102 0.0009 0.0084 0.0000 0.0000 28 0.0514 0.1545 0.0558 -0.0509 0.1698 0.0201 0.1594 -0.1594 29 -0.0890 0.0699 -0.1352 0.0882 0.0888 -0.0758 0.0920 -0.0920 30 -0.0099 -0.0072 -0.0624 0.0102 -0.0009 -0.0084 0.0000 0.0000 31 -0.1028 0.1344 0.0581 -0.1018 -0.0612 0.0449 0.0000 0.0000 32 0.0000 0.0676 -0.1552 0.0000 0.1134 0.1565 0.1841 0.1841 33 -0.0099 0.0579 0.0250 -0.0102 -0.0068 0.0050 0.0000 0.0000 34 -0.1028 -0.1344 -0.0581 -0.1018 -0.0612 0.0449 0.0000 0.0000 35 0.0000 -0.0676 0.1552 0.0000 0.1134 0.1565 -0.1841 -0.1841 36 0.0099 0.0578 0.0250 0.0102 0.0068 -0.0050 0.0000 0.0000 37 0.0514 -0.1464 -0.0743 -0.0509 0.0330 -0.1687 0.1594 -0.1594 38 0.0890 -0.0513 0.1432 -0.0882 -0.0990 0.0618 -0.0920 0.0920 39 0.0099 -0.0507 0.0374 -0.0102 -0.0077 -0.0034 0.0000 0.0000 40 0.0514 0.1464 0.0743 -0.0509 0.0330 -0.1687 -0.1594 0.1594 41 0.0890 0.0513 -0.1432 -0.0882 -0.0990 0.0618 0.0920 -0.0920 42 -0.0099 -0.0507 0.0374 0.0102 0.0077 0.0034 0.0000 0.0000 43 0.0514 0.1545 0.0558 0.0509 0.1698 0.0201 -0.1594 -0.1594 44 -0.0890 0.0699 -0.1352 -0.0882 0.0888 -0.0758 -0.0920 -0.0920 45 -0.0099 -0.0072 -0.0624 -0.0102 -0.0009 -0.0084 0.0000 0.0000 46 0.0514 -0.1545 -0.0558 0.0509 0.1698 0.0201 0.1594 0.1594 47 -0.0890 -0.0699 0.1352 -0.0882 0.0888 -0.0758 0.0920 0.0920 48 0.0099 -0.0072 -0.0624 0.0102 0.0009 0.0084 0.0000 0.0000 49 -0.1028 -0.1344 -0.0581 0.1018 -0.0612 0.0449 0.0000 0.0000 50 0.0000 -0.0676 0.1552 0.0000 0.1134 0.1565 0.1841 -0.1841 51 0.0099 0.0579 0.0250 -0.0102 0.0068 -0.0050 0.0000 0.0000 52 -0.1028 0.1344 0.0581 0.1018 -0.0612 0.0449 0.0000 0.0000 53 0.0000 0.0676 -0.1552 0.0000 0.1134 0.1565 -0.1841 0.1841 54 -0.0099 0.0579 0.0250 0.0102 -0.0068 0.0050 0.0000 0.0000 Root No. 17 18 19 20 21 22 23 24 2 E2g 2 E2g 2 B1g 2 E1g 2 E1g 1 B1u 3 E2u 3 E2u 1069.4 1069.4 1078.8 1088.6 1088.6 1104.3 1106.8 1106.8 1 0.0217 0.0199 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 2 -0.0018 -0.0198 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 3 0.0000 0.0000 0.0627 0.0298 0.0087 0.0000 0.0456 -0.0333 4 -0.0289 -0.0025 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 5 -0.0151 0.0123 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 6 0.0000 0.0000 -0.0627 0.0074 0.0302 0.0000 0.0061 0.0561 7 0.0107 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0129 -0.0312 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 9 0.0000 0.0000 0.0627 -0.0224 0.0216 0.0000 -0.0517 -0.0228 10 -0.0217 -0.0199 0.0000 0.0000 0.0000 0.0037 0.0000 0.0000 11 0.0018 0.0198 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 12 0.0000 0.0000 -0.0627 -0.0298 -0.0087 0.0000 0.0456 -0.0333 13 0.0289 0.0025 0.0000 0.0000 0.0000 -0.0037 0.0000 0.0000 14 0.0151 -0.0123 0.0000 0.0000 0.0000 -0.0021 0.0000 0.0000 15 0.0000 0.0000 0.0627 -0.0074 -0.0302 0.0000 0.0061 0.0561 16 -0.0107 -0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 -0.0129 0.0312 0.0000 0.0000 0.0000 0.0043 0.0000 0.0000 18 0.0000 0.0000 -0.0627 0.0224 -0.0216 0.0000 -0.0517 -0.0228 19 0.1361 0.1777 0.0648 0.0851 -0.2024 0.1584 -0.0614 -0.1737 20 -0.0672 -0.1114 0.1122 0.0075 0.1333 -0.0914 0.1346 0.0279 21 -0.0014 0.0011 -0.0369 -0.0067 -0.0019 0.0000 -0.0196 0.0143 22 0.1361 0.1777 -0.0648 -0.0851 0.2024 0.1584 0.0613 0.1737 23 -0.0672 -0.1114 -0.1122 -0.0075 -0.1333 -0.0914 -0.1346 -0.0279 24 0.0014 -0.0011 -0.0369 -0.0067 -0.0019 0.0000 -0.0196 0.0143 25 -0.2181 0.0206 0.0648 0.2051 -0.0770 -0.1584 0.1699 -0.0718 26 -0.1242 0.0265 -0.1122 0.1325 0.0130 -0.0914 0.1114 0.0805 27 -0.0002 -0.0018 0.0369 -0.0017 -0.0068 0.0000 -0.0026 -0.0241 28 -0.2181 0.0206 -0.0648 -0.2051 0.0770 -0.1584 -0.1700 0.0718 29 -0.1242 0.0265 0.1122 -0.1325 -0.0130 -0.0914 -0.1114 -0.0805 30 0.0002 0.0018 0.0369 -0.0017 -0.0068 0.0000 -0.0026 -0.0241 31 0.0113 0.0050 -0.1296 0.0369 -0.0355 0.0000 0.0974 0.0429 32 0.0995 -0.2406 0.0000 0.1739 0.1817 0.1829 -0.0824 0.1863 33 0.0016 0.0007 -0.0369 0.0050 -0.0048 0.0000 0.0222 0.0098 34 0.0113 0.0050 0.1296 -0.0369 0.0355 0.0000 -0.0974 -0.0429 35 0.0995 -0.2406 0.0000 -0.1739 -0.1817 0.1829 0.0824 -0.1863 36 -0.0016 -0.0007 -0.0369 0.0050 -0.0048 0.0000 0.0222 0.0098 37 -0.1361 -0.1777 0.0648 0.0851 -0.2024 0.1584 0.0614 0.1737 38 0.0672 0.1114 0.1122 0.0075 0.1333 -0.0914 -0.1346 -0.0279 39 -0.0014 0.0011 0.0369 0.0067 0.0019 0.0000 -0.0196 0.0143 40 -0.1361 -0.1777 -0.0648 -0.0851 0.2024 0.1584 -0.0613 -0.1737 41 0.0672 0.1114 -0.1122 -0.0075 -0.1333 -0.0914 0.1346 0.0279 42 0.0014 -0.0011 0.0369 0.0067 0.0019 0.0000 -0.0196 0.0143 43 0.2181 -0.0206 0.0648 0.2051 -0.0770 -0.1584 -0.1699 0.0718 44 0.1242 -0.0265 -0.1122 0.1325 0.0130 -0.0914 -0.1114 -0.0805 45 -0.0002 -0.0018 -0.0369 0.0017 0.0068 0.0000 -0.0026 -0.0241 46 0.2181 -0.0206 -0.0648 -0.2051 0.0770 -0.1584 0.1700 -0.0718 47 0.1242 -0.0265 0.1122 -0.1325 -0.0130 -0.0914 0.1114 0.0805 48 0.0002 0.0018 -0.0369 0.0017 0.0068 0.0000 -0.0026 -0.0241 49 -0.0113 -0.0050 -0.1296 0.0369 -0.0355 0.0000 -0.0974 -0.0429 50 -0.0995 0.2406 0.0000 0.1739 0.1817 0.1829 0.0824 -0.1863 51 0.0016 0.0007 0.0369 -0.0050 0.0048 0.0000 0.0222 0.0098 52 -0.0113 -0.0050 0.1296 -0.0369 0.0355 0.0000 0.0974 0.0429 53 -0.0995 0.2406 0.0000 -0.1739 -0.1817 0.1829 -0.0824 0.1863 54 -0.0016 -0.0007 0.0369 -0.0050 0.0048 0.0000 0.0222 0.0098 Root No. 25 26 27 28 29 30 31 32 1 A2g 2 E1u 2 E1u 3 E2g 3 E2g 2 B2u 2 B1u 2 A1g 1255.6 1312.8 1312.8 1360.1 1360.1 1381.2 1391.1 1396.9 1 0.0339 0.0191 -0.0570 -0.0097 -0.0485 0.0145 0.1275 0.0144 2 -0.0196 -0.0321 0.0214 -0.0051 0.0292 0.0251 -0.0736 0.0249 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0339 0.0593 0.0089 -0.0420 0.0252 0.0145 -0.1275 -0.0144 5 0.0196 0.0336 -0.0189 -0.0180 0.0233 -0.0251 -0.0736 0.0249 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.0177 0.0109 -0.0038 0.0086 -0.0290 0.0000 -0.0287 8 0.0392 0.0356 0.0583 0.0512 0.0232 0.0000 0.1472 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.0339 0.0191 -0.0570 0.0097 0.0485 0.0145 0.1275 -0.0144 11 0.0196 -0.0321 0.0214 0.0051 -0.0292 0.0251 -0.0736 -0.0249 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.0339 0.0593 0.0089 0.0420 -0.0252 0.0145 -0.1275 0.0144 14 -0.0196 0.0336 -0.0189 0.0180 -0.0233 -0.0251 -0.0736 -0.0249 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 -0.0177 0.0109 0.0038 -0.0086 -0.0290 0.0000 0.0287 17 -0.0392 0.0356 0.0583 -0.0512 -0.0232 0.0000 0.1472 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 -0.1396 -0.1195 0.1125 0.0988 0.0345 -0.0665 -0.0178 -0.0670 20 0.0806 -0.0353 -0.1219 0.1605 -0.0430 -0.1152 0.0103 -0.1160 21 0.0000 0.0469 0.0256 -0.1284 0.0136 0.1055 0.0000 0.1046 22 -0.1396 -0.1195 0.1125 0.0988 0.0345 -0.0665 -0.0178 -0.0670 23 0.0806 -0.0353 -0.1219 0.1605 -0.0430 -0.1152 0.0103 -0.1160 24 0.0000 -0.0468 -0.0255 0.1284 -0.0136 -0.1055 0.0000 -0.1046 25 -0.1396 -0.1543 0.0556 0.0913 0.0516 -0.0665 0.0178 0.0670 26 -0.0806 -0.0921 -0.0870 -0.0758 -0.1500 0.1152 0.0103 -0.1160 27 0.0000 0.0014 0.0535 0.0759 0.1061 -0.1055 0.0000 0.1046 28 -0.1396 -0.1542 0.0556 0.0913 0.0516 -0.0665 0.0178 0.0670 29 -0.0806 -0.0921 -0.0870 -0.0758 -0.1500 0.1152 0.0103 -0.1160 30 0.0000 -0.0014 -0.0535 -0.0758 -0.1061 0.1055 0.0000 -0.1046 31 0.0000 -0.0877 0.0539 0.0771 -0.1757 0.1330 0.0000 0.1339 32 -0.1612 -0.0938 -0.1538 -0.0465 -0.0210 0.0000 -0.0206 0.0000 33 0.0000 -0.0455 0.0279 0.0526 -0.1198 0.1055 0.0000 0.1046 34 0.0000 -0.0877 0.0539 0.0771 -0.1757 0.1330 0.0000 0.1339 35 -0.1612 -0.0938 -0.1538 -0.0465 -0.0210 0.0000 -0.0206 0.0000 36 0.0000 0.0455 -0.0279 -0.0526 0.1198 -0.1055 0.0000 -0.1046 37 0.1396 -0.1195 0.1125 -0.0988 -0.0345 -0.0665 -0.0178 0.0670 38 -0.0806 -0.0353 -0.1219 -0.1605 0.0430 -0.1152 0.0103 0.1160 39 0.0000 -0.0469 -0.0255 -0.1284 0.0136 -0.1055 0.0000 0.1046 40 0.1396 -0.1195 0.1125 -0.0988 -0.0345 -0.0665 -0.0178 0.0670 41 -0.0806 -0.0353 -0.1219 -0.1605 0.0430 -0.1152 0.0103 0.1160 42 0.0000 0.0468 0.0256 0.1284 -0.0136 0.1055 0.0000 -0.1046 43 0.1396 -0.1543 0.0556 -0.0913 -0.0516 -0.0665 0.0178 -0.0670 44 0.0806 -0.0921 -0.0870 0.0758 0.1500 0.1152 0.0103 0.1160 45 0.0000 -0.0014 -0.0535 0.0758 0.1061 0.1055 0.0000 0.1046 46 0.1396 -0.1543 0.0556 -0.0913 -0.0516 -0.0665 0.0178 -0.0670 47 0.0806 -0.0921 -0.0870 0.0758 0.1500 0.1152 0.0103 0.1160 48 0.0000 0.0014 0.0535 -0.0759 -0.1061 -0.1055 0.0000 -0.1046 49 0.0000 -0.0877 0.0539 -0.0771 0.1757 0.1330 0.0000 -0.1339 50 0.1612 -0.0938 -0.1538 0.0465 0.0210 0.0000 -0.0206 0.0000 51 0.0000 0.0455 -0.0279 0.0526 -0.1198 -0.1055 0.0000 0.1046 52 0.0000 -0.0877 0.0539 -0.0771 0.1757 0.1330 0.0000 -0.1339 53 0.1612 -0.0938 -0.1538 0.0465 0.0210 0.0000 -0.0206 0.0000 54 0.0000 -0.0455 0.0279 -0.0526 0.1198 0.1055 0.0000 -0.1046 Root No. 33 34 35 36 37 38 39 40 3 E1u 3 E1u 4 E2g 4 E2g 3 B1g 4 E2u 4 E2u 3 E1g 1397.1 1397.1 1420.1 1420.1 2916.2 2921.9 2921.9 2934.1 1 -0.0210 -0.0253 0.0788 0.0330 0.0000 0.0000 0.0000 0.0000 2 -0.0418 0.0089 0.0018 -0.0694 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0250 -0.0233 -0.0132 4 0.0301 0.0125 -0.0852 -0.0056 0.0000 0.0000 0.0000 0.0000 5 -0.0047 -0.0432 -0.0293 0.0630 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 -0.0231 0.0328 -0.0098 -0.0332 7 -0.0276 0.0386 0.0583 0.0137 0.0000 0.0000 0.0000 0.0000 8 0.0211 0.0156 0.0211 -0.0899 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0231 -0.0078 0.0331 -0.0200 10 -0.0210 -0.0253 -0.0788 -0.0330 0.0000 0.0000 0.0000 0.0000 11 -0.0418 0.0089 -0.0018 0.0694 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0250 -0.0233 0.0132 13 0.0301 0.0125 0.0852 0.0056 0.0000 0.0000 0.0000 0.0000 14 -0.0047 -0.0432 0.0293 -0.0630 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.0231 0.0328 -0.0098 0.0332 16 -0.0276 0.0386 -0.0583 -0.0137 0.0000 0.0000 0.0000 0.0000 17 0.0211 0.0156 -0.0211 0.0899 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 -0.0231 -0.0078 0.0331 0.0200 19 0.0839 0.0568 -0.0856 -0.0130 -0.0530 0.0567 0.0550 0.0325 20 0.1565 -0.0109 -0.0283 0.0902 -0.0918 0.1007 0.0926 0.0530 21 -0.1441 -0.0154 0.0696 -0.0741 -0.1378 0.1491 0.1389 0.0790 22 0.0839 0.0568 -0.0856 -0.0130 0.0530 -0.0567 -0.0550 -0.0325 23 0.1565 -0.0109 -0.0283 0.0902 0.0918 -0.1007 -0.0926 -0.0530 24 0.1441 0.0154 -0.0696 0.0741 -0.1378 0.1491 0.1390 0.0790 25 -0.0790 -0.0635 0.0825 0.0265 -0.0530 0.0755 -0.0242 -0.0779 26 0.0382 0.1548 0.0149 -0.0934 0.0918 -0.1318 0.0384 0.1353 27 -0.0590 -0.1347 0.0293 0.0973 0.1378 -0.1959 0.0585 0.1985 28 -0.0790 -0.0636 0.0825 0.0265 0.0530 -0.0755 0.0242 0.0779 29 0.0383 0.1548 0.0149 -0.0934 -0.0918 0.1318 -0.0384 -0.1353 30 0.0590 0.1347 -0.0293 -0.0973 0.1378 -0.1959 0.0585 0.1985 31 0.1048 -0.1469 -0.0957 -0.0225 0.1060 -0.0363 0.1531 -0.0940 32 -0.0437 -0.0323 -0.0188 0.0802 0.0000 0.0018 0.0004 -0.0014 33 0.0851 -0.1193 -0.0989 -0.0233 -0.1378 0.0468 -0.1975 0.1194 34 0.1048 -0.1469 -0.0957 -0.0225 -0.1060 0.0363 -0.1531 0.0940 35 -0.0437 -0.0323 -0.0188 0.0802 0.0000 -0.0018 -0.0004 0.0014 36 -0.0851 0.1193 0.0989 0.0233 -0.1378 0.0468 -0.1975 0.1194 37 0.0839 0.0568 0.0856 0.0130 -0.0530 -0.0567 -0.0550 0.0325 38 0.1565 -0.0109 0.0283 -0.0902 -0.0918 -0.1007 -0.0926 0.0530 39 0.1441 0.0154 0.0696 -0.0741 0.1378 0.1491 0.1390 -0.0790 40 0.0839 0.0568 0.0856 0.0130 0.0530 0.0567 0.0550 -0.0325 41 0.1565 -0.0109 0.0283 -0.0902 0.0918 0.1007 0.0926 -0.0530 42 -0.1441 -0.0154 -0.0696 0.0741 0.1378 0.1490 0.1389 -0.0790 43 -0.0790 -0.0636 -0.0825 -0.0265 -0.0530 -0.0755 0.0242 -0.0779 44 0.0382 0.1548 -0.0149 0.0934 0.0918 0.1318 -0.0384 0.1353 45 0.0590 0.1347 0.0293 0.0973 -0.1378 -0.1959 0.0585 -0.1985 46 -0.0790 -0.0635 -0.0825 -0.0265 0.0530 0.0755 -0.0242 0.0779 47 0.0382 0.1548 -0.0149 0.0934 -0.0918 -0.1318 0.0384 -0.1353 48 -0.0590 -0.1347 -0.0293 -0.0973 -0.1378 -0.1959 0.0585 -0.1985 49 0.1048 -0.1469 0.0957 0.0225 0.1060 0.0363 -0.1531 -0.0940 50 -0.0437 -0.0323 0.0188 -0.0802 0.0000 -0.0018 -0.0004 -0.0014 51 -0.0851 0.1193 -0.0989 -0.0233 0.1378 0.0468 -0.1975 -0.1194 52 0.1048 -0.1469 0.0957 0.0225 -0.1060 -0.0363 0.1531 0.0940 53 -0.0437 -0.0323 0.0188 -0.0802 0.0000 0.0018 0.0004 0.0014 54 0.0851 -0.1193 0.0989 0.0233 0.1378 0.0468 -0.1975 -0.1194 Root No. 41 42 43 44 45 46 47 48 3 E1g 2 A2u 3 B2u 5 E2g 5 E2g 4 E1u 4 E1u 3 A1g 2934.1 2941.2 3017.4 3019.5 3019.5 3025.6 3025.6 3029.9 1 0.0000 0.0000 -0.0083 0.0067 0.0103 -0.0052 -0.0111 -0.0081 2 0.0000 0.0000 -0.0144 0.0109 0.0183 -0.0095 -0.0189 -0.0140 3 -0.0320 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 -0.0083 0.0118 -0.0002 0.0116 0.0002 0.0081 5 0.0000 0.0000 0.0144 -0.0204 0.0013 -0.0201 -0.0010 -0.0140 6 -0.0041 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0166 -0.0108 0.0223 0.0124 -0.0209 0.0162 8 0.0000 0.0000 0.0000 -0.0004 -0.0002 -0.0002 -0.0002 0.0000 9 0.0279 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0083 -0.0067 -0.0103 -0.0052 -0.0111 0.0081 11 0.0000 0.0000 -0.0144 -0.0109 -0.0183 -0.0095 -0.0189 0.0140 12 0.0320 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.0083 -0.0118 0.0002 0.0116 0.0002 -0.0081 14 0.0000 0.0000 0.0144 0.0204 -0.0013 -0.0201 -0.0010 0.0140 15 0.0041 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0166 0.0108 -0.0223 0.0124 -0.0209 -0.0162 17 0.0000 0.0000 0.0000 0.0004 0.0002 -0.0002 -0.0002 0.0000 18 -0.0279 -0.0229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0744 0.0541 0.0483 -0.0377 -0.0631 0.0330 0.0659 0.0481 20 0.1304 0.0936 0.0836 -0.0665 -0.1084 0.0565 0.1146 0.0833 21 0.1908 0.1363 0.1491 -0.1180 -0.1937 0.1014 0.2049 0.1496 22 -0.0744 -0.0541 0.0483 -0.0376 -0.0631 0.0330 0.0659 0.0481 23 -0.1304 -0.0936 0.0836 -0.0665 -0.1084 0.0565 0.1146 0.0833 24 0.1908 0.1363 -0.1491 0.1180 0.1937 -0.1014 -0.2049 -0.1496 25 -0.0111 -0.0541 0.0483 -0.0703 0.0044 -0.0702 -0.0034 -0.0481 26 0.0156 0.0936 -0.0837 0.1219 -0.0060 0.1217 0.0049 0.0833 27 0.0242 0.1363 -0.1491 0.2173 -0.0115 0.2177 0.0092 0.1496 28 0.0111 0.0541 0.0483 -0.0703 0.0044 -0.0702 -0.0034 -0.0481 29 -0.0156 -0.0936 -0.0836 0.1219 -0.0060 0.1217 0.0049 0.0833 30 0.0242 0.1363 0.1491 -0.2173 0.0115 -0.2178 -0.0092 -0.1496 31 0.1311 -0.1081 -0.0966 0.0643 -0.1328 -0.0751 0.1263 -0.0962 32 -0.0011 0.0000 0.0000 -0.0007 -0.0004 -0.0004 -0.0002 0.0000 33 -0.1666 0.1363 0.1491 -0.0993 0.2051 0.1164 -0.1957 0.1496 34 -0.1311 0.1081 -0.0966 0.0643 -0.1328 -0.0751 0.1263 -0.0962 35 0.0011 0.0000 0.0000 -0.0007 -0.0004 -0.0004 -0.0002 0.0000 36 -0.1666 0.1363 -0.1491 0.0993 -0.2051 -0.1164 0.1957 -0.1496 37 0.0744 -0.0541 0.0483 0.0377 0.0631 0.0330 0.0659 -0.0481 38 0.1304 -0.0936 0.0836 0.0665 0.1084 0.0565 0.1146 -0.0833 39 -0.1908 0.1363 -0.1491 -0.1180 -0.1937 -0.1014 -0.2049 0.1496 40 -0.0744 0.0541 0.0483 0.0377 0.0631 0.0330 0.0659 -0.0481 41 -0.1304 0.0936 0.0837 0.0665 0.1084 0.0565 0.1146 -0.0834 42 -0.1908 0.1363 0.1491 0.1180 0.1937 0.1014 0.2049 -0.1496 43 -0.0111 0.0541 0.0483 0.0703 -0.0044 -0.0702 -0.0034 0.0481 44 0.0156 -0.0936 -0.0836 -0.1219 0.0060 0.1217 0.0049 -0.0833 45 -0.0242 0.1363 0.1491 0.2173 -0.0115 -0.2177 -0.0092 0.1496 46 0.0111 -0.0541 0.0483 0.0703 -0.0044 -0.0702 -0.0034 0.0481 47 -0.0156 0.0936 -0.0836 -0.1219 0.0060 0.1217 0.0049 -0.0833 48 -0.0242 0.1363 -0.1491 -0.2173 0.0115 0.2177 0.0092 -0.1496 49 0.1311 0.1081 -0.0966 -0.0643 0.1328 -0.0751 0.1263 0.0962 50 -0.0011 0.0000 0.0000 0.0007 0.0004 -0.0004 -0.0002 0.0000 51 0.1666 0.1363 -0.1491 -0.0993 0.2051 -0.1164 0.1957 0.1496 52 -0.1311 -0.1081 -0.0966 -0.0643 0.1328 -0.0751 0.1263 0.0962 53 0.0011 0.0000 0.0000 0.0007 0.0004 -0.0004 -0.0002 0.0000 54 0.1666 0.1363 0.1491 0.0993 -0.2051 0.1164 -0.1957 -0.1496 MASS-WEIGHTED COORDINATE ANALYSIS Root No. 1 2 3 4 5 6 7 8 1 B1g 1 E2u 1 E2u 1 E2g 1 E2g 1 A2u 1 E1g 1 E1g -267.8 -195.1 -195.1 482.5 482.5 637.4 678.9 678.9 1 0.0000 0.0000 0.0000 -0.2462 -0.1882 0.0000 0.0000 0.0000 2 0.0000 0.0000 0.0000 -0.0021 -0.4380 0.0000 0.0000 0.0000 3 0.2383 -0.1316 0.3473 0.0000 0.0000 -0.0916 0.0375 0.2153 4 0.0000 0.0000 0.0000 -0.1863 -0.2477 0.0000 0.0000 0.0000 5 0.0000 0.0000 0.0000 0.4379 0.0054 0.0000 0.0000 0.0000 6 -0.2383 -0.2350 -0.2876 0.0000 0.0000 -0.0916 0.2052 0.0752 7 0.0000 0.0000 0.0000 0.3475 -0.3449 0.0000 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.1546 0.1558 0.0000 0.0000 0.0000 9 0.2383 0.3666 -0.0597 0.0000 0.0000 -0.0916 0.1677 -0.1401 10 0.0000 0.0000 0.0000 0.2462 0.1882 0.0000 0.0000 0.0000 11 0.0000 0.0000 0.0000 0.0021 0.4380 0.0000 0.0000 0.0000 12 -0.2383 -0.1316 0.3473 0.0000 0.0000 -0.0916 -0.0375 -0.2153 13 0.0000 0.0000 0.0000 0.1863 0.2477 0.0000 0.0000 0.0000 14 0.0000 0.0000 0.0000 -0.4379 -0.0054 0.0000 0.0000 0.0000 15 0.2383 -0.2350 -0.2876 0.0000 0.0000 -0.0916 -0.2052 -0.0752 16 0.0000 0.0000 0.0000 -0.3475 0.3449 0.0000 0.0000 0.0000 17 0.0000 0.0000 0.0000 -0.1546 -0.1558 0.0000 0.0000 0.0000 18 -0.2383 0.3666 -0.0597 0.0000 0.0000 -0.0916 -0.1677 0.1401 19 -0.0736 -0.0105 -0.1015 -0.0167 -0.0735 -0.1164 0.1246 0.1359 20 -0.1275 0.0807 -0.1383 -0.0347 -0.1258 -0.2015 -0.0104 0.2748 21 0.1824 -0.0880 0.2322 0.0013 0.0050 0.1580 -0.0313 -0.1795 22 0.0736 0.0106 0.1015 -0.0167 -0.0735 0.1164 -0.1246 -0.1359 23 0.1275 -0.0807 0.1383 -0.0347 -0.1258 0.2015 0.0104 -0.2748 24 0.1824 -0.0880 0.2322 -0.0013 -0.0050 0.1580 -0.0313 -0.1795 25 -0.0736 -0.0222 -0.0996 -0.0734 -0.0173 0.1164 -0.1116 -0.1468 26 0.1275 0.1204 0.1055 0.1255 0.0357 -0.2015 0.2723 0.0386 27 -0.1824 -0.1571 -0.1923 -0.0050 -0.0014 0.1581 -0.1711 -0.0627 28 0.0736 0.0222 0.0996 -0.0734 -0.0173 -0.1164 0.1116 0.1468 29 -0.1275 -0.1204 -0.1055 0.1255 0.0357 0.2015 -0.2723 -0.0386 30 -0.1824 -0.1571 -0.1923 0.0050 0.0013 0.1580 -0.1711 -0.0626 31 0.1472 0.1799 -0.0293 0.1069 -0.1061 0.2327 -0.2383 0.1991 32 0.0000 0.0085 0.0522 -0.0021 -0.0021 0.0000 -0.0736 -0.0881 33 0.1824 0.2451 -0.0399 0.0036 -0.0036 0.1581 -0.1398 0.1168 34 -0.1472 -0.1799 0.0293 0.1069 -0.1061 -0.2327 0.2383 -0.1991 35 0.0000 -0.0085 -0.0522 -0.0021 -0.0021 0.0000 0.0736 0.0881 36 0.1824 0.2451 -0.0399 -0.0036 0.0036 0.1580 -0.1398 0.1168 37 -0.0736 0.0106 0.1015 0.0167 0.0735 0.1164 0.1246 0.1359 38 -0.1275 -0.0807 0.1383 0.0347 0.1258 0.2015 -0.0104 0.2748 39 -0.1824 -0.0880 0.2322 0.0013 0.0050 0.1580 0.0313 0.1795 40 0.0736 -0.0106 -0.1015 0.0167 0.0735 -0.1164 -0.1246 -0.1359 41 0.1275 0.0807 -0.1383 0.0347 0.1258 -0.2015 0.0104 -0.2748 42 -0.1824 -0.0880 0.2322 -0.0013 -0.0050 0.1581 0.0313 0.1795 43 -0.0736 0.0222 0.0996 0.0734 0.0173 -0.1164 -0.1116 -0.1468 44 0.1275 -0.1204 -0.1055 -0.1255 -0.0357 0.2016 0.2723 0.0386 45 0.1824 -0.1571 -0.1923 -0.0050 -0.0013 0.1580 0.1711 0.0626 46 0.0736 -0.0222 -0.0996 0.0734 0.0173 0.1164 0.1116 0.1468 47 -0.1275 0.1204 0.1055 -0.1255 -0.0357 -0.2015 -0.2723 -0.0386 48 0.1824 -0.1571 -0.1923 0.0050 0.0014 0.1581 0.1711 0.0627 49 0.1472 -0.1799 0.0293 -0.1069 0.1061 -0.2327 -0.2383 0.1991 50 0.0000 -0.0085 -0.0522 0.0021 0.0021 0.0000 -0.0736 -0.0881 51 -0.1824 0.2451 -0.0399 0.0036 -0.0036 0.1580 0.1398 -0.1168 52 -0.1472 0.1799 -0.0293 -0.1069 0.1061 0.2327 0.2383 -0.1991 53 0.0000 0.0085 0.0522 0.0021 0.0021 0.0000 0.0736 0.0881 54 -0.1824 0.2451 -0.0399 -0.0036 0.0036 0.1581 0.1398 -0.1168 Root No. 9 10 11 12 13 14 15 16 1 B2u 2 E2u 2 E2u 1 A1g 1 E1u 1 E1u 1 B2g 1 A1u 796.6 850.4 850.4 859.5 914.7 914.7 983.6 1065.3 1 0.1828 0.0000 0.0000 0.1834 -0.0687 -0.2435 0.0000 0.0000 2 0.3167 0.0000 0.0000 0.3177 -0.3011 -0.0102 0.0000 0.0000 3 0.0000 0.2220 -0.1648 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.1828 0.0000 0.0000 -0.1834 0.2110 0.1396 0.0000 0.0000 5 -0.3167 0.0000 0.0000 0.3177 0.0820 -0.2899 0.0000 0.0000 6 0.0000 0.0317 0.2747 0.0000 0.0000 0.0000 0.0000 0.0000 7 -0.3657 0.0000 0.0000 -0.3669 -0.2606 0.1903 0.0000 0.0000 8 0.0000 0.0000 0.0000 0.0000 0.1327 0.1818 0.0000 0.0000 9 0.0000 -0.2537 -0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.1828 0.0000 0.0000 -0.1834 -0.0687 -0.2435 0.0000 0.0000 11 0.3167 0.0000 0.0000 -0.3177 -0.3011 -0.0102 0.0000 0.0000 12 0.0000 0.2220 -0.1648 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.1828 0.0000 0.0000 0.1834 0.2111 0.1396 0.0000 0.0000 14 -0.3167 0.0000 0.0000 -0.3177 0.0820 -0.2899 0.0000 0.0000 15 0.0000 0.0317 0.2747 0.0000 0.0000 0.0000 0.0000 0.0000 16 -0.3657 0.0000 0.0000 0.3669 -0.2606 0.1903 0.0000 0.0000 17 0.0000 0.0000 0.0000 0.0000 0.1327 0.1818 0.0000 0.0000 18 0.0000 -0.2537 -0.1099 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.0639 0.2253 0.1145 0.0630 0.0474 -0.2421 0.2500 0.2500 20 0.1107 0.0788 -0.2212 0.1091 -0.1427 0.0887 -0.1443 -0.1443 21 -0.0123 -0.0779 0.0578 -0.0126 0.0111 0.0049 0.0000 0.0000 22 0.0639 -0.2253 -0.1145 0.0630 0.0474 -0.2421 -0.2500 -0.2500 23 0.1107 -0.0788 0.2212 0.1091 -0.1427 0.0887 0.1443 0.1443 24 0.0123 -0.0779 0.0578 0.0126 -0.0111 -0.0049 0.0000 0.0000 25 0.0639 -0.2377 -0.0860 -0.0630 0.2451 0.0286 -0.2500 0.2500 26 -0.1107 -0.1074 0.2088 0.1091 0.1280 -0.1089 -0.1443 0.1443 27 0.0123 -0.0111 -0.0964 -0.0126 0.0013 0.0120 0.0000 0.0000 28 0.0639 0.2377 0.0860 -0.0630 0.2450 0.0286 0.2500 -0.2500 29 -0.1107 0.1074 -0.2088 0.1091 0.1280 -0.1089 0.1443 -0.1443 30 -0.0123 -0.0111 -0.0964 0.0126 -0.0013 -0.0120 0.0000 0.0000 31 -0.1278 0.2068 0.0895 -0.1260 -0.0882 0.0644 0.0000 0.0000 32 0.0000 0.1038 -0.2398 0.0000 0.1638 0.2244 0.2887 0.2887 33 -0.0123 0.0890 0.0386 -0.0126 -0.0098 0.0071 0.0000 0.0000 34 -0.1278 -0.2068 -0.0895 -0.1260 -0.0882 0.0644 0.0000 0.0000 35 0.0000 -0.1038 0.2398 0.0000 0.1638 0.2244 -0.2887 -0.2887 36 0.0123 0.0890 0.0385 0.0126 0.0098 -0.0071 0.0000 0.0000 37 0.0639 -0.2253 -0.1145 -0.0630 0.0474 -0.2421 0.2500 -0.2500 38 0.1107 -0.0788 0.2212 -0.1091 -0.1427 0.0887 -0.1443 0.1443 39 0.0123 -0.0779 0.0578 -0.0126 -0.0110 -0.0049 0.0000 0.0000 40 0.0639 0.2253 0.1145 -0.0630 0.0474 -0.2421 -0.2500 0.2500 41 0.1107 0.0788 -0.2212 -0.1091 -0.1427 0.0887 0.1443 -0.1443 42 -0.0123 -0.0779 0.0578 0.0126 0.0111 0.0049 0.0000 0.0000 43 0.0639 0.2377 0.0860 0.0630 0.2451 0.0286 -0.2500 -0.2500 44 -0.1107 0.1074 -0.2088 -0.1091 0.1280 -0.1089 -0.1443 -0.1443 45 -0.0123 -0.0111 -0.0964 -0.0126 -0.0013 -0.0120 0.0000 0.0000 46 0.0639 -0.2377 -0.0860 0.0630 0.2450 0.0286 0.2500 0.2500 47 -0.1107 -0.1074 0.2088 -0.1091 0.1280 -0.1089 0.1443 0.1443 48 0.0123 -0.0111 -0.0964 0.0126 0.0013 0.0120 0.0000 0.0000 49 -0.1278 -0.2068 -0.0895 0.1260 -0.0882 0.0644 0.0000 0.0000 50 0.0000 -0.1038 0.2398 0.0000 0.1638 0.2244 0.2887 -0.2887 51 0.0123 0.0890 0.0385 -0.0126 0.0098 -0.0071 0.0000 0.0000 52 -0.1278 0.2068 0.0895 0.1260 -0.0882 0.0644 0.0000 0.0000 53 0.0000 0.1038 -0.2398 0.0000 0.1638 0.2244 -0.2887 0.2887 54 -0.0123 0.0890 0.0386 0.0126 -0.0098 0.0071 0.0000 0.0000 Root No. 17 18 19 20 21 22 23 24 2 E2g 2 E2g 2 B1g 2 E1g 2 E1g 1 B1u 3 E2u 3 E2u 1069.4 1069.4 1078.8 1088.6 1088.6 1104.3 1106.8 1106.8 1 0.1144 0.1017 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 2 -0.0094 -0.1011 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 3 0.0000 0.0000 0.3065 0.1572 0.0456 0.0000 0.2386 -0.1745 4 -0.1525 -0.0126 0.0000 0.0000 0.0000 -0.0202 0.0000 0.0000 5 -0.0797 0.0630 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 6 0.0000 0.0000 -0.3065 0.0391 0.1589 0.0000 0.0318 0.2939 7 0.0563 0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 8 0.0682 -0.1592 0.0000 0.0000 0.0000 0.0233 0.0000 0.0000 9 0.0000 0.0000 0.3065 -0.1181 0.1134 0.0000 -0.2704 -0.1194 10 -0.1144 -0.1017 0.0000 0.0000 0.0000 0.0202 0.0000 0.0000 11 0.0094 0.1011 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 12 0.0000 0.0000 -0.3065 -0.1572 -0.0456 0.0000 0.2387 -0.1744 13 0.1525 0.0126 0.0000 0.0000 0.0000 -0.0202 0.0000 0.0000 14 0.0797 -0.0630 0.0000 0.0000 0.0000 -0.0117 0.0000 0.0000 15 0.0000 0.0000 0.3065 -0.0391 -0.1589 0.0000 0.0318 0.2939 16 -0.0563 -0.0241 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17 -0.0682 0.1592 0.0000 0.0000 0.0000 0.0233 0.0000 0.0000 18 0.0000 0.0000 -0.3065 0.1181 -0.1134 0.0000 -0.2704 -0.1195 19 0.2081 0.2624 0.0917 0.1299 -0.3081 0.2496 -0.0929 -0.2638 20 -0.1028 -0.1645 0.1588 0.0115 0.2030 -0.1441 0.2040 0.0424 21 -0.0021 0.0016 -0.0522 -0.0102 -0.0030 0.0000 -0.0297 0.0217 22 0.2081 0.2624 -0.0917 -0.1299 0.3081 0.2496 0.0929 0.2638 23 -0.1028 -0.1645 -0.1588 -0.0115 -0.2030 -0.1441 -0.2040 -0.0424 24 0.0021 -0.0016 -0.0522 -0.0102 -0.0029 0.0000 -0.0297 0.0217 25 -0.3335 0.0304 0.0917 0.3132 -0.1173 -0.2496 0.2575 -0.1090 26 -0.1900 0.0391 -0.1588 0.2023 0.0197 -0.1441 0.1687 0.1223 27 -0.0003 -0.0026 0.0522 -0.0025 -0.0103 0.0000 -0.0039 -0.0366 28 -0.3335 0.0304 -0.0917 -0.3132 0.1173 -0.2496 -0.2576 0.1090 29 -0.1900 0.0391 0.1588 -0.2023 -0.0197 -0.1441 -0.1687 -0.1223 30 0.0003 0.0026 0.0522 -0.0025 -0.0103 0.0000 -0.0040 -0.0366 31 0.0172 0.0074 -0.1834 0.0563 -0.0540 0.0000 0.1476 0.0652 32 0.1522 -0.3553 0.0000 0.2656 0.2766 0.2882 -0.1249 0.2828 33 0.0024 0.0010 -0.0522 0.0076 -0.0073 0.0000 0.0336 0.0149 34 0.0173 0.0074 0.1834 -0.0563 0.0540 0.0000 -0.1476 -0.0652 35 0.1522 -0.3553 0.0000 -0.2656 -0.2766 0.2882 0.1249 -0.2828 36 -0.0024 -0.0010 -0.0522 0.0077 -0.0073 0.0000 0.0336 0.0149 37 -0.2081 -0.2624 0.0917 0.1299 -0.3081 0.2496 0.0929 0.2638 38 0.1028 0.1645 0.1588 0.0115 0.2030 -0.1441 -0.2040 -0.0424 39 -0.0021 0.0016 0.0522 0.0102 0.0029 0.0000 -0.0297 0.0217 40 -0.2081 -0.2624 -0.0917 -0.1299 0.3081 0.2496 -0.0929 -0.2638 41 0.1028 0.1645 -0.1588 -0.0115 -0.2030 -0.1441 0.2040 0.0424 42 0.0021 -0.0016 0.0522 0.0102 0.0030 0.0000 -0.0297 0.0217 43 0.3335 -0.0304 0.0917 0.3132 -0.1173 -0.2496 -0.2575 0.1090 44 0.1900 -0.0391 -0.1588 0.2023 0.0197 -0.1441 -0.1687 -0.1223 45 -0.0003 -0.0026 -0.0522 0.0025 0.0103 0.0000 -0.0039 -0.0366 46 0.3335 -0.0304 -0.0917 -0.3132 0.1173 -0.2496 0.2576 -0.1090 47 0.1900 -0.0391 0.1588 -0.2023 -0.0197 -0.1441 0.1687 0.1223 48 0.0003 0.0026 -0.0522 0.0025 0.0103 0.0000 -0.0039 -0.0366 49 -0.0173 -0.0074 -0.1834 0.0563 -0.0540 0.0000 -0.1476 -0.0652 50 -0.1522 0.3553 0.0000 0.2656 0.2766 0.2882 0.1249 -0.2828 51 0.0024 0.0010 0.0522 -0.0077 0.0073 0.0000 0.0336 0.0149 52 -0.0172 -0.0074 0.1834 -0.0563 0.0540 0.0000 0.1476 0.0652 53 -0.1522 0.3553 0.0000 -0.2656 -0.2766 0.2882 -0.1249 0.2828 54 -0.0024 -0.0010 0.0522 -0.0076 0.0073 0.0000 0.0336 0.0149 Root No. 25 26 27 28 29 30 31 32 1 A2g 2 E1u 2 E1u 3 E2g 3 E2g 2 B2u 2 B1u 2 A1g 1255.6 1312.8 1312.8 1360.1 1360.1 1381.2 1391.1 1396.9 1 0.1804 0.0978 -0.2905 -0.0442 -0.2481 0.0786 0.3530 0.0779 2 -0.1042 -0.1640 0.1091 -0.0295 0.1477 0.1361 -0.2038 0.1349 3 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.1804 0.3031 0.0455 -0.2199 0.1230 0.0786 -0.3530 -0.0779 5 0.1042 0.1719 -0.0962 -0.0956 0.1164 -0.1361 -0.2038 0.1349 6 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 7 0.0000 -0.0905 0.0553 -0.0205 0.0432 -0.1571 0.0000 -0.1557 8 0.2083 0.1818 0.2974 0.2618 0.1239 0.0000 0.4076 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 -0.1804 0.0977 -0.2905 0.0442 0.2481 0.0786 0.3530 -0.0779 11 0.1042 -0.1640 0.1091 0.0295 -0.1477 0.1361 -0.2038 -0.1349 12 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 -0.1804 0.3031 0.0455 0.2199 -0.1230 0.0786 -0.3530 0.0779 14 -0.1042 0.1719 -0.0962 0.0956 -0.1164 -0.1361 -0.2038 -0.1349 15 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16 0.0000 -0.0905 0.0553 0.0205 -0.0432 -0.1571 0.0000 0.1557 17 -0.2083 0.1818 0.2974 -0.2618 -0.1239 0.0000 0.4076 0.0000 18 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 -0.2150 -0.1771 0.1660 0.1467 0.0542 -0.1044 -0.0143 -0.1051 20 0.1241 -0.0522 -0.1800 0.2417 -0.0579 -0.1808 0.0082 -0.1821 21 0.0000 0.0694 0.0378 -0.1926 0.0157 0.1655 0.0000 0.1643 22 -0.2150 -0.1771 0.1660 0.1467 0.0542 -0.1044 -0.0143 -0.1051 23 0.1241 -0.0522 -0.1800 0.2417 -0.0579 -0.1808 0.0082 -0.1821 24 0.0000 -0.0694 -0.0378 0.1926 -0.0157 -0.1655 0.0000 -0.1643 25 -0.2150 -0.2285 0.0819 0.1349 0.0791 -0.1044 0.0143 0.1051 26 -0.1241 -0.1363 -0.1285 -0.1084 -0.2236 0.1808 0.0082 -0.1821 27 0.0000 0.0020 0.0790 0.1099 0.1590 -0.1655 0.0000 0.1643 28 -0.2150 -0.2285 0.0819 0.1349 0.0791 -0.1044 0.0143 0.1051 29 -0.1241 -0.1363 -0.1285 -0.1084 -0.2237 0.1808 0.0082 -0.1821 30 0.0000 -0.0020 -0.0790 -0.1099 -0.1590 0.1655 0.0000 -0.1643 31 0.0000 -0.1300 0.0794 0.1213 -0.2563 0.2088 0.0000 0.2103 32 -0.2483 -0.1388 -0.2271 -0.0688 -0.0326 0.0000 -0.0165 0.0000 33 0.0000 -0.0674 0.0412 0.0827 -0.1747 0.1655 0.0000 0.1643 34 0.0000 -0.1300 0.0794 0.1213 -0.2563 0.2088 0.0000 0.2103 35 -0.2483 -0.1388 -0.2271 -0.0688 -0.0326 0.0000 -0.0165 0.0000 36 0.0000 0.0674 -0.0412 -0.0827 0.1747 -0.1655 0.0000 -0.1643 37 0.2150 -0.1771 0.1660 -0.1467 -0.0542 -0.1044 -0.0143 0.1051 38 -0.1241 -0.0522 -0.1800 -0.2417 0.0579 -0.1808 0.0082 0.1821 39 0.0000 -0.0694 -0.0378 -0.1926 0.0157 -0.1655 0.0000 0.1643 40 0.2150 -0.1771 0.1660 -0.1467 -0.0542 -0.1044 -0.0143 0.1051 41 -0.1241 -0.0522 -0.1800 -0.2417 0.0579 -0.1808 0.0082 0.1821 42 0.0000 0.0694 0.0378 0.1926 -0.0157 0.1655 0.0000 -0.1643 43 0.2150 -0.2285 0.0819 -0.1349 -0.0791 -0.1044 0.0143 -0.1051 44 0.1241 -0.1363 -0.1285 0.1084 0.2237 0.1808 0.0082 0.1821 45 0.0000 -0.0020 -0.0790 0.1099 0.1590 0.1655 0.0000 0.1643 46 0.2150 -0.2285 0.0819 -0.1349 -0.0791 -0.1044 0.0143 -0.1051 47 0.1241 -0.1363 -0.1285 0.1084 0.2236 0.1808 0.0082 0.1821 48 0.0000 0.0020 0.0790 -0.1099 -0.1590 -0.1655 0.0000 -0.1643 49 0.0000 -0.1300 0.0794 -0.1213 0.2563 0.2088 0.0000 -0.2103 50 0.2483 -0.1388 -0.2271 0.0688 0.0326 0.0000 -0.0165 0.0000 51 0.0000 0.0674 -0.0412 0.0827 -0.1747 -0.1655 0.0000 0.1643 52 0.0000 -0.1300 0.0794 -0.1213 0.2563 0.2088 0.0000 -0.2103 53 0.2483 -0.1388 -0.2271 0.0688 0.0326 0.0000 -0.0165 0.0000 54 0.0000 -0.0674 0.0412 -0.0827 0.1747 0.1655 0.0000 -0.1643 Root No. 33 34 35 36 37 38 39 40 3 E1u 3 E1u 4 E2g 4 E2g 3 B1g 4 E2u 4 E2u 3 E1g 1397.1 1397.1 1420.1 1420.1 2916.2 2921.9 2921.9 2934.1 1 -0.1096 -0.1297 0.3527 0.1484 0.0000 0.0000 0.0000 0.0000 2 -0.2180 0.0456 0.0087 -0.3109 0.0000 0.0000 0.0000 0.0000 3 0.0000 0.0000 0.0000 0.0000 0.1262 -0.1294 -0.1216 -0.0699 4 0.1574 0.0638 -0.3818 -0.0255 0.0000 0.0000 0.0000 0.0000 5 -0.0244 -0.2213 -0.1316 0.2818 0.0000 0.0000 0.0000 0.0000 6 0.0000 0.0000 0.0000 0.0000 -0.1262 0.1701 -0.0513 -0.1754 7 -0.1437 0.1983 0.2609 0.0618 0.0000 0.0000 0.0000 0.0000 8 0.1100 0.0797 0.0953 -0.4027 0.0000 0.0000 0.0000 0.0000 9 0.0000 0.0000 0.0000 0.0000 0.1262 -0.0406 0.1729 -0.1056 10 -0.1096 -0.1297 -0.3527 -0.1484 0.0000 0.0000 0.0000 0.0000 11 -0.2180 0.0456 -0.0087 0.3109 0.0000 0.0000 0.0000 0.0000 12 0.0000 0.0000 0.0000 0.0000 -0.1262 -0.1295 -0.1216 0.0699 13 0.1574 0.0638 0.3818 0.0255 0.0000 0.0000 0.0000 0.0000 14 -0.0244 -0.2213 0.1316 -0.2818 0.0000 0.0000 0.0000 0.0000 15 0.0000 0.0000 0.0000 0.0000 0.1262 0.1700 -0.0513 0.1754 16 -0.1437 0.1983 -0.2609 -0.0618 0.0000 0.0000 0.0000 0.0000 17 0.1100 0.0797 -0.0953 0.4027 0.0000 0.0000 0.0000 0.0000 18 0.0000 0.0000 0.0000 0.0000 -0.1262 -0.0406 0.1729 0.1056 19 0.1269 0.0843 -0.1111 -0.0171 -0.0837 0.0851 0.0832 0.0497 20 0.2366 -0.0164 -0.0369 0.1170 -0.1450 0.1511 0.1401 0.0811 21 -0.2179 -0.0227 0.0905 -0.0959 -0.2176 0.2237 0.2102 0.1208 22 0.1269 0.0843 -0.1111 -0.0171 0.0837 -0.0851 -0.0832 -0.0497 23 0.2366 -0.0164 -0.0369 0.1170 0.1450 -0.1511 -0.1401 -0.0811 24 0.2179 0.0227 -0.0905 0.0959 -0.2176 0.2237 0.2102 0.1208 25 -0.1196 -0.0943 0.1070 0.0345 -0.0837 0.1132 -0.0366 -0.1191 26 0.0580 0.2300 0.0195 -0.1212 0.1450 -0.1977 0.0582 0.2069 27 -0.0893 -0.2000 0.0379 0.1263 0.2176 -0.2939 0.0887 0.3033 28 -0.1196 -0.0943 0.1070 0.0345 0.0837 -0.1132 0.0366 0.1191 29 0.0580 0.2300 0.0195 -0.1212 -0.1450 0.1977 -0.0582 -0.2069 30 0.0893 0.2000 -0.0379 -0.1263 0.2176 -0.2939 0.0887 0.3034 31 0.1583 -0.2184 -0.1241 -0.0294 0.1674 -0.0544 0.2317 -0.1436 32 -0.0661 -0.0479 -0.0246 0.1040 0.0000 0.0027 0.0006 -0.0022 33 0.1286 -0.1774 -0.1283 -0.0304 -0.2176 0.0702 -0.2989 0.1825 34 0.1583 -0.2184 -0.1241 -0.0294 -0.1674 0.0544 -0.2317 0.1436 35 -0.0661 -0.0479 -0.0246 0.1040 0.0000 -0.0027 -0.0006 0.0022 36 -0.1286 0.1774 0.1283 0.0304 -0.2176 0.0702 -0.2989 0.1825 37 0.1269 0.0843 0.1111 0.0171 -0.0837 -0.0851 -0.0832 0.0497 38 0.2366 -0.0164 0.0369 -0.1170 -0.1450 -0.1511 -0.1401 0.0811 39 0.2179 0.0227 0.0905 -0.0959 0.2176 0.2237 0.2102 -0.1208 40 0.1269 0.0843 0.1111 0.0171 0.0837 0.0851 0.0832 -0.0497 41 0.2366 -0.0164 0.0369 -0.1170 0.1450 0.1512 0.1401 -0.0811 42 -0.2179 -0.0227 -0.0905 0.0959 0.2176 0.2237 0.2102 -0.1208 43 -0.1196 -0.0943 -0.1070 -0.0345 -0.0837 -0.1132 0.0366 -0.1191 44 0.0580 0.2300 -0.0195 0.1212 0.1450 0.1977 -0.0582 0.2069 45 0.0893 0.2000 0.0379 0.1263 -0.2176 -0.2939 0.0887 -0.3034 46 -0.1196 -0.0943 -0.1070 -0.0345 0.0837 0.1132 -0.0366 0.1191 47 0.0580 0.2300 -0.0195 0.1212 -0.1450 -0.1977 0.0582 -0.2069 48 -0.0893 -0.2000 -0.0379 -0.1263 -0.2176 -0.2939 0.0887 -0.3033 49 0.1583 -0.2184 0.1241 0.0294 0.1674 0.0544 -0.2317 -0.1436 50 -0.0661 -0.0479 0.0246 -0.1040 0.0000 -0.0027 -0.0006 -0.0022 51 -0.1286 0.1774 -0.1283 -0.0304 0.2176 0.0702 -0.2989 -0.1825 52 0.1583 -0.2184 0.1241 0.0294 -0.1674 -0.0544 0.2317 0.1436 53 -0.0661 -0.0479 0.0246 -0.1040 0.0000 0.0027 0.0006 0.0022 54 0.1286 -0.1774 0.1283 0.0304 0.2176 0.0702 -0.2989 -0.1825 Root No. 41 42 43 44 45 46 47 48 3 E1g 2 A2u 3 B2u 5 E2g 5 E2g 4 E1u 4 E1u 3 A1g 2934.1 2941.2 3017.4 3019.5 3019.5 3025.6 3025.6 3029.9 1 0.0000 0.0000 -0.0455 0.0356 0.0516 -0.0276 -0.0552 -0.0442 2 0.0000 0.0000 -0.0788 0.0580 0.0918 -0.0504 -0.0943 -0.0766 3 -0.1622 -0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 4 0.0000 0.0000 -0.0455 0.0627 -0.0012 0.0617 0.0012 0.0442 5 0.0000 0.0000 0.0788 -0.1084 0.0065 -0.1068 -0.0050 -0.0766 6 -0.0206 -0.1248 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 7 0.0000 0.0000 0.0910 -0.0572 0.1115 0.0659 -0.1044 0.0884 8 0.0000 0.0000 0.0000 -0.0019 -0.0010 -0.0012 -0.0008 0.0000 9 0.1416 -0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10 0.0000 0.0000 -0.0455 -0.0356 -0.0516 -0.0276 -0.0552 0.0442 11 0.0000 0.0000 -0.0788 -0.0580 -0.0918 -0.0504 -0.0943 0.0766 12 0.1622 -0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13 0.0000 0.0000 -0.0455 -0.0627 0.0012 0.0617 0.0012 -0.0442 14 0.0000 0.0000 0.0788 0.1084 -0.0065 -0.1068 -0.0050 0.0766 15 0.0206 -0.1248 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 16 0.0000 0.0000 0.0910 0.0572 -0.1115 0.0659 -0.1044 -0.0884 17 0.0000 0.0000 0.0000 0.0019 0.0010 -0.0012 -0.0008 0.0000 18 -0.1416 -0.1248 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19 0.1094 0.0854 0.0765 -0.0579 -0.0915 0.0508 0.0954 0.0762 20 0.1917 0.1479 0.1325 -0.1022 -0.1573 0.0868 0.1659 0.1320 21 0.2805 0.2154 0.2362 -0.1814 -0.2810 0.1559 0.2966 0.2370 22 -0.1094 -0.0854 0.0765 -0.0579 -0.0916 0.0508 0.0955 0.0762 23 -0.1917 -0.1479 0.1325 -0.1023 -0.1573 0.0868 0.1659 0.1320 24 0.2805 0.2154 -0.2362 0.1814 0.2810 -0.1559 -0.2966 -0.2370 25 -0.0164 -0.0854 0.0765 -0.1081 0.0064 -0.1080 -0.0049 -0.0762 26 0.0229 0.1479 -0.1325 0.1874 -0.0087 0.1872 0.0071 0.1320 27 0.0356 0.2153 -0.2362 0.3340 -0.0166 0.3348 0.0133 0.2370 28 0.0164 0.0854 0.0765 -0.1081 0.0064 -0.1080 -0.0049 -0.0762 29 -0.0229 -0.1479 -0.1325 0.1874 -0.0087 0.1871 0.0071 0.1320 30 0.0356 0.2154 0.2362 -0.3341 0.0166 -0.3348 -0.0133 -0.2370 31 0.1927 -0.1708 -0.1530 0.0989 -0.1928 -0.1155 0.1828 -0.1525 32 -0.0016 0.0000 0.0000 -0.0011 -0.0005 -0.0005 -0.0004 0.0000 33 -0.2449 0.2153 0.2362 -0.1526 0.2976 0.1789 -0.2833 0.2370 34 -0.1927 0.1708 -0.1530 0.0989 -0.1927 -0.1155 0.1828 -0.1525 35 0.0016 0.0000 0.0000 -0.0011 -0.0005 -0.0006 -0.0003 0.0000 36 -0.2449 0.2154 -0.2362 0.1526 -0.2976 -0.1790 0.2833 -0.2370 37 0.1094 -0.0854 0.0765 0.0579 0.0916 0.0508 0.0955 -0.0762 38 0.1917 -0.1479 0.1325 0.1023 0.1573 0.0868 0.1659 -0.1320 39 -0.2805 0.2154 -0.2362 -0.1814 -0.2810 -0.1559 -0.2966 0.2370 40 -0.1094 0.0854 0.0765 0.0579 0.0915 0.0508 0.0954 -0.0762 41 -0.1917 0.1479 0.1325 0.1023 0.1573 0.0868 0.1659 -0.1320 42 -0.2805 0.2154 0.2362 0.1815 0.2810 0.1559 0.2966 -0.2370 43 -0.0164 0.0854 0.0765 0.1081 -0.0064 -0.1080 -0.0049 0.0762 44 0.0229 -0.1479 -0.1325 -0.1874 0.0087 0.1871 0.0071 -0.1320 45 -0.0356 0.2154 0.2362 0.3341 -0.0166 -0.3348 -0.0133 0.2370 46 0.0164 -0.0854 0.0765 0.1081 -0.0064 -0.1080 -0.0049 0.0762 47 -0.0229 0.1479 -0.1325 -0.1874 0.0087 0.1871 0.0071 -0.1320 48 -0.0356 0.2154 -0.2362 -0.3341 0.0166 0.3348 0.0133 -0.2370 49 0.1927 0.1708 -0.1530 -0.0989 0.1927 -0.1155 0.1828 0.1525 50 -0.0016 0.0000 0.0000 0.0011 0.0005 -0.0006 -0.0003 0.0000 51 0.2449 0.2154 -0.2362 -0.1526 0.2976 -0.1789 0.2833 0.2370 52 -0.1927 -0.1708 -0.1530 -0.0989 0.1928 -0.1155 0.1828 0.1525 53 0.0016 0.0000 0.0000 0.0011 0.0005 -0.0006 -0.0004 0.0000 54 0.2449 0.2154 0.2362 0.1527 -0.2976 0.1790 -0.2833 -0.2370 1 DESCRIPTION OF VIBRATIONS VIBRATION 1 1B1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. -267.78 C 4 -- C 5 7.8% (-99.9%) 0.0% T-DIPOLE 0.0000 C 1 -- C 2 7.8% 0.0% TRAVEL 0.0805 C 3 -- C 4 7.8% 0.0% RED. MASS 0.2689 C 1 -- C 6 7.8% 0.0% VIBRATION 2 1E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. -195.09 C 5 -- C 6 11.9% (-99.9%) 0.0% T-DIPOLE 0.0000 C 2 -- C 3 11.9% 0.0% TRAVEL 0.0652 C 3 -- C 4 9.2% 0.0% RED. MASS 0.5559 C 1 -- C 6 9.2% 0.0% VIBRATION 3 1E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. -195.09 C 1 -- C 2 12.8% (-99.9%) 0.0% T-DIPOLE 0.0000 C 4 -- C 5 12.8% 0.0% TRAVEL 0.0652 C 1 -- H 8 7.3% 89.5% RED. MASS 0.5559 C 1 -- H 7 7.3% 89.5% VIBRATION 4 1E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 482.48 C 2 -- C 3 10.7% (123.3%) 0.1% T-DIPOLE 0.0000 C 5 -- C 6 10.7% 0.1% TRAVEL 0.0796 C 1 -- C 2 8.4% 1.8% RED. MASS 1.8258 C 4 -- C 5 8.4% 1.8% VIBRATION 5 1E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 482.48 C 1 -- C 6 10.7% (123.2%) 0.1% T-DIPOLE 0.0000 C 3 -- C 4 10.7% 0.1% TRAVEL 0.0796 C 1 -- C 2 8.5% 1.8% RED. MASS 1.8258 C 4 -- C 5 8.5% 1.8% VIBRATION 6 1A2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 637.37 C 4 -- H14 7.7% ( 50.0%) 2.6% T-DIPOLE 0.0000 C 4 -- H13 7.7% 2.6% TRAVEL 0.2373 C 3 -- H12 7.7% 2.6% RED. MASS 0.0808 C 3 -- H11 7.7% 2.6% VIBRATION 7 1E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 678.91 C 2 -- H10 11.2% ( 62.6%) 6.2% T-DIPOLE 0.0000 C 5 -- H15 11.2% 6.2% TRAVEL 0.1676 C 5 -- H16 11.2% 6.2% RED. MASS 0.1438 C 2 -- H 9 11.2% 6.1% VIBRATION 8 1E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 678.91 C 1 -- H 8 12.3% ( 65.4%) 6.2% T-DIPOLE 0.0000 C 4 -- H13 12.3% 6.2% TRAVEL 0.1675 C 1 -- H 7 12.3% 6.3% RED. MASS 0.1438 C 4 -- H14 12.3% 6.2% VIBRATION 9 1B2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 796.58 C 5 -- C 6 9.3% ( 68.9%) 0.0% T-DIPOLE 0.0000 C 1 -- C 2 9.3% 0.0% TRAVEL 0.0764 C 3 -- C 4 9.3% 0.0% RED. MASS 1.2915 C 4 -- C 5 9.3% 0.0% 1 VIBRATION 10 2E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 850.40 C 3 -- C 4 7.8% ( 44.9%) 0.0% T-DIPOLE 0.0000 C 1 -- C 6 7.8% 0.0% TRAVEL 0.1313 C 3 -- H11 7.1% 12.2% RED. MASS 0.2079 C 3 -- H12 7.1% 12.2% VIBRATION 11 2E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 850.40 C 5 -- H15 7.6% ( 44.3%) 12.9% T-DIPOLE 0.0000 C 5 -- H16 7.6% 13.0% TRAVEL 0.1313 C 2 -- H 9 7.6% 12.8% RED. MASS 0.2079 C 2 -- H10 7.6% 13.0% VIBRATION 12 1A1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 859.54 C 3 -- C 4 9.4% ( 65.0%) 100.0% T-DIPOLE 0.0000 C 4 -- C 5 9.4% 100.0% TRAVEL 0.0757 C 2 -- C 3 9.4% 100.0% RED. MASS 1.3086 C 5 -- C 6 9.4% 100.0% VIBRATION 13 1E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 914.73 C 1 -- C 6 10.4% ( 55.8%) 98.9% T-DIPOLE 0.0000 C 3 -- C 4 10.4% 98.9% TRAVEL 0.0931 C 4 -- C 5 7.8% 34.8% RED. MASS 0.4881 C 1 -- C 2 7.8% 34.8% VIBRATION 14 1E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 914.73 C 5 -- C 6 9.8% ( 54.2%) 83.6% T-DIPOLE 0.0000 C 2 -- C 3 9.8% 83.6% TRAVEL 0.0931 C 1 -- C 2 9.0% 65.2% RED. MASS 0.4881 C 4 -- C 5 9.0% 65.2% VIBRATION 15 1B2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 983.55 C 2 -- H10 8.3% ( 31.1%) 0.0% T-DIPOLE 0.0000 C 5 -- H15 8.3% 0.0% TRAVEL 0.2608 C 6 -- H18 8.3% 0.0% RED. MASS 0.0840 C 3 -- H11 8.3% 0.0% VIBRATION 16 1A1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1065.35 C 2 -- H10 8.3% ( 28.7%) 0.0% T-DIPOLE 0.0000 C 3 -- H12 8.3% 0.0% TRAVEL 0.2506 C 1 -- H 8 8.3% 0.0% RED. MASS 0.0840 C 4 -- H14 8.3% 0.0% VIBRATION 17 2E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1069.36 C 5 -- H16 12.3% ( 38.2%) 0.0% T-DIPOLE 0.0000 C 2 -- H 9 12.3% 0.0% TRAVEL 0.1576 C 2 -- H10 12.3% 0.0% RED. MASS 0.1282 C 5 -- H15 12.3% 0.0% VIBRATION 18 2E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1069.36 C 3 -- H12 10.6% ( 35.4%) 0.3% T-DIPOLE 0.0000 C 6 -- H17 10.6% 0.3% TRAVEL 0.1576 C 6 -- H18 10.6% 0.3% RED. MASS 0.1282 C 3 -- H11 10.6% 0.3% 1 VIBRATION 19 2B1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1078.80 C 1 -- C 2 8.2% ( 45.5%) 0.0% T-DIPOLE 0.0000 C 4 -- C 5 8.2% 0.0% TRAVEL 0.0882 C 3 -- C 4 8.2% 0.0% RED. MASS 0.6521 C 1 -- C 6 8.2% 0.0% VIBRATION 20 2E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1088.56 C 5 -- H15 11.8% ( 36.5%) 0.3% T-DIPOLE 0.0000 C 2 -- H10 11.8% 0.3% TRAVEL 0.1854 C 2 -- H 9 11.8% 0.3% RED. MASS 0.1204 C 5 -- H16 11.8% 0.3% VIBRATION 21 2E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1088.56 C 1 -- H 8 11.6% ( 36.2%) 0.5% T-DIPOLE 0.0000 C 4 -- H13 11.6% 0.5% TRAVEL 0.1854 C 4 -- H14 11.6% 0.5% RED. MASS 0.1204 C 1 -- H 7 11.6% 0.5% VIBRATION 22 1B1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1104.33 C 5 -- H15 8.3% ( 27.2%) 0.0% T-DIPOLE 0.0000 C 1 -- H 8 8.3% 0.0% TRAVEL 0.2405 C 3 -- H12 8.3% 0.0% RED. MASS 0.0835 C 2 -- H 9 8.3% 0.0% VIBRATION 23 3E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1106.80 C 3 -- C 4 8.7% ( 36.9%) 0.0% T-DIPOLE 0.0000 C 1 -- C 6 8.7% 0.0% TRAVEL 0.1240 C 2 -- H10 5.6% 0.3% RED. MASS 0.2591 C 5 -- H16 5.6% 0.3% VIBRATION 24 3E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1106.80 C 1 -- C 2 7.7% ( 34.7%) 0.0% T-DIPOLE 0.0000 C 4 -- C 5 7.7% 0.0% TRAVEL 0.1240 C 5 -- C 6 6.5% 0.0% RED. MASS 0.2591 C 2 -- C 3 6.5% 0.0% VIBRATION 25 1A2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1255.59 C 2 -- H 9 6.7% ( 30.9%) 0.0% T-DIPOLE 0.0000 C 5 -- H16 6.7% 0.0% TRAVEL 0.1409 C 3 -- H11 6.7% 0.0% RED. MASS 0.1817 C 6 -- H18 6.7% 0.0% VIBRATION 26 2E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1312.76 C 2 -- H 9 9.9% ( 40.2%) 0.0% T-DIPOLE 0.0000 C 2 -- H10 9.9% 0.0% TRAVEL 0.1051 C 5 -- H15 9.9% 0.0% RED. MASS 0.4600 C 5 -- H16 9.9% 0.0% VIBRATION 27 2E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1312.76 C 4 -- H13 7.9% ( 35.9%) 0.1% T-DIPOLE 0.0000 C 4 -- H14 7.9% 0.1% TRAVEL 0.1051 C 1 -- H 7 7.9% 0.1% RED. MASS 0.4600 C 1 -- H 8 7.9% 0.1% 1 VIBRATION 28 3E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1360.15 C 5 -- C 6 8.7% ( 32.5%) 100.0% T-DIPOLE 0.0000 C 2 -- C 3 8.7% 100.0% TRAVEL 0.1188 C 4 -- H14 6.2% 1.7% RED. MASS 0.2589 C 1 -- H 7 6.2% 1.7% VIBRATION 29 3E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1360.15 C 1 -- C 2 7.4% ( 29.9%) 99.3% T-DIPOLE 0.0000 C 4 -- C 5 7.4% 99.3% TRAVEL 0.1188 C 1 -- C 6 6.3% 98.5% RED. MASS 0.2589 C 3 -- C 4 6.3% 98.5% VIBRATION 30 2B2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1381.17 C 2 -- H10 6.8% ( 25.4%) 5.3% T-DIPOLE 0.0000 C 5 -- H16 6.8% 5.4% TRAVEL 0.1449 C 4 -- H13 6.8% 5.4% RED. MASS 0.1049 C 1 -- H 7 6.8% 5.4% VIBRATION 31 2B1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1391.10 C 1 -- C 2 9.4% ( 52.5%) 100.0% T-DIPOLE 0.0000 C 2 -- C 3 9.4% 100.0% TRAVEL 0.0636 C 5 -- C 6 9.4% 100.0% RED. MASS 1.9888 C 4 -- C 5 9.4% 100.0% VIBRATION 32 2A1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1396.89 C 6 -- H18 6.8% ( 25.1%) 5.5% T-DIPOLE 0.0000 C 3 -- H11 6.8% 5.5% TRAVEL 0.1442 C 5 -- H16 6.8% 5.5% RED. MASS 0.1037 C 1 -- H 8 6.8% 5.5% VIBRATION 33 3E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1397.06 C 1 -- H 8 10.3% ( 34.5%) 6.4% T-DIPOLE 0.0000 C 4 -- H14 10.3% 6.4% TRAVEL 0.1213 C 1 -- H 7 10.3% 6.4% RED. MASS 0.1952 C 4 -- H13 10.3% 6.4% VIBRATION 34 3E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1397.06 C 5 -- H16 8.9% ( 32.1%) 6.2% T-DIPOLE 0.0000 C 5 -- H15 8.9% 6.2% TRAVEL 0.1213 C 2 -- H10 8.9% 6.2% RED. MASS 0.1952 C 2 -- H 9 8.9% 6.3% VIBRATION 35 4E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1420.14 C 4 -- C 5 11.0% ( 49.9%) 96.5% T-DIPOLE 0.0000 C 1 -- C 2 11.0% 96.5% TRAVEL 0.0729 C 5 -- C 6 8.3% 57.7% RED. MASS 1.1612 C 2 -- C 3 8.3% 57.7% VIBRATION 36 4E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 1420.14 C 3 -- C 4 10.8% ( 49.5%) 94.5% T-DIPOLE 0.0000 C 1 -- C 6 10.8% 94.5% TRAVEL 0.0729 C 5 -- C 6 8.6% 63.3% RED. MASS 1.1612 C 2 -- C 3 8.6% 63.3% 1 VIBRATION 37 3B1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2916.20 C 2 -- H 9 8.1% ( 29.8%) 95.8% T-DIPOLE 0.0000 C 2 -- H10 8.1% 95.9% TRAVEL 0.1210 C 1 -- H 7 8.1% 95.8% RED. MASS 0.0870 C 3 -- H11 8.1% 95.8% VIBRATION 38 4E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2921.90 C 2 -- H 9 14.9% ( 40.3%) 95.9% T-DIPOLE 0.0000 C 2 -- H10 14.9% 96.0% TRAVEL 0.1215 C 5 -- H16 14.9% 96.0% RED. MASS 0.1302 C 5 -- H15 14.9% 96.0% VIBRATION 39 4E2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2921.90 C 3 -- H11 15.4% ( 41.0%) 96.0% T-DIPOLE 0.0000 C 3 -- H12 15.4% 95.9% TRAVEL 0.1215 C 6 -- H17 15.4% 96.0% RED. MASS 0.1302 C 6 -- H18 15.4% 96.0% VIBRATION 40 3E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2934.08 C 2 -- H 9 16.1% ( 41.6%) 96.1% T-DIPOLE 0.0000 C 5 -- H15 16.1% 96.2% TRAVEL 0.1224 C 5 -- H16 16.1% 96.2% RED. MASS 0.1298 C 2 -- H10 16.1% 96.2% VIBRATION 41 3E1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2934.08 C 1 -- H 8 13.8% ( 38.5%) 96.2% T-DIPOLE 0.0000 C 1 -- H 7 13.8% 96.2% TRAVEL 0.1224 C 4 -- H13 13.8% 96.2% RED. MASS 0.1298 C 4 -- H14 13.8% 96.2% C 6 -- H17 10.5% 96.2% C 6 -- H18 10.5% 96.2% C 3 -- H11 10.5% 96.2% C 3 -- H12 10.5% 96.2% VIBRATION 42 2A2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 2941.23 C 5 -- H16 8.2% ( 29.6%) 96.3% T-DIPOLE 0.0000 C 5 -- H15 8.2% 96.3% TRAVEL 0.1226 C 6 -- H17 8.2% 96.3% RED. MASS 0.0865 C 6 -- H18 8.2% 96.3% VIBRATION 43 3B2u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3017.36 C 2 -- H10 8.2% ( 28.2%) 98.0% T-DIPOLE 0.0000 C 1 -- H 7 8.2% 98.0% TRAVEL 0.1314 C 2 -- H 9 8.2% 98.0% RED. MASS 0.0808 C 3 -- H11 8.2% 98.0% VIBRATION 44 5E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3019.46 C 5 -- H15 16.4% ( 39.8%) 98.1% T-DIPOLE 0.0000 C 2 -- H10 16.4% 98.1% TRAVEL 0.1324 C 5 -- H16 16.4% 98.1% RED. MASS 0.1211 C 2 -- H 9 16.4% 98.2% VIBRATION 45 5E2g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3019.46 C 3 -- H11 13.0% ( 35.5%) 98.1% T-DIPOLE 0.0000 C 6 -- H18 13.0% 98.1% TRAVEL 0.1324 C 3 -- H12 13.0% 98.1% RED. MASS 0.1211 C 6 -- H17 13.0% 98.1% C 1 -- H 7 11.6% 98.1% C 4 -- H14 11.6% 98.1% C 1 -- H 8 11.6% 98.1% C 4 -- H13 11.6% 98.1% 1 VIBRATION 46 4E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3025.59 C 5 -- H16 16.4% ( 39.8%) 98.2% T-DIPOLE 0.0000 C 2 -- H10 16.4% 98.2% TRAVEL 0.1326 C 5 -- H15 16.4% 98.2% RED. MASS 0.1210 C 2 -- H 9 16.4% 98.3% VIBRATION 47 4E1u ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3025.59 C 4 -- H13 12.9% ( 35.2%) 98.2% T-DIPOLE 0.0000 C 1 -- H 7 12.9% 98.2% TRAVEL 0.1326 C 4 -- H14 12.9% 98.2% RED. MASS 0.1210 C 1 -- H 8 12.9% 98.2% C 6 -- H17 11.8% 98.2% C 3 -- H11 11.8% 98.2% C 6 -- H18 11.8% 98.2% C 3 -- H12 11.8% 98.2% VIBRATION 48 3A1g ATOM PAIR ENERGY CONTRIBUTION RADIAL FREQ. 3029.95 C 5 -- H15 8.2% ( 28.1%) 98.2% T-DIPOLE 0.0000 C 4 -- H13 8.2% 98.2% TRAVEL 0.1318 C 6 -- H17 8.2% 98.2% RED. MASS 0.0807 C 1 -- H 8 8.2% 98.2% SYMMETRY NUMBER FOR POINT-GROUP D6h = 12 SYSTEM IS A GROUND STATE two one MOLECULE IS NOT LINEAR THERE ARE 48 GENUINE VIBRATIONS IN THIS SYSTEM THIS THERMODYNAMICS CALCULATION IS LIMITED TO MOLECULES WHICH HAVE NO INTERNAL ROTATIONS CALCULATED THERMODYNAMIC PROPERTIES * TEMP. (K) PARTITION FUNCTION H.O.F. ENTHALPY HEAT CAPACITY ENTROPY KCAL/MOL CAL/MOLE CAL/K/MOL CAL/K/MOL 298.00 VIB. 0.6087D+01 2012.9847 18.4637 10.3443 ROT. 0.1151D+05 888.2854 2.9808 21.5639 INT. 0.7009D+05 2901.2701 21.4445 31.9082 TRA. 0.7464D+27 1480.4756 4.9680 39.2018 TOT. -14.058 4381.7457 26.4126 71.1100 200.00 VIB. 0.2288D+01 677.8051 9.1971 5.0341 ROT. 0.6331D+04 596.1647 2.9808 20.3752 INT. 0.1449D+05 1273.9698 12.1779 25.4093 TRA. 0.4104D+27 993.6078 4.9680 37.2206 TOT. -16.173 2267.5776 17.1460 62.6299 210.00 VIB. 0.2496D+01 773.8085 10.0101 5.5023 ROT. 0.6811D+04 625.9729 2.9808 20.5206 INT. 0.1700D+05 1399.7814 12.9909 26.0229 TRA. 0.4416D+27 1043.2882 4.9680 37.4630 TOT. -15.997 2443.0696 17.9590 63.4859 220.00 VIB. 0.2730D+01 878.1342 10.8612 5.9875 ROT. 0.7303D+04 655.7811 2.9808 20.6593 INT. 0.1994D+05 1533.9153 13.8420 26.6468 TRA. 0.4735D+27 1092.9686 4.9680 37.6941 TOT. -15.813 2626.8839 18.8101 64.3409 230.00 VIB. 0.2996D+01 991.1519 11.7480 6.4897 ROT. 0.7807D+04 685.5894 2.9808 20.7918 INT. 0.2339D+05 1676.7413 14.7289 27.2815 TRA. 0.5061D+27 1142.6490 4.9680 37.9150 TOT. -15.621 2819.3903 19.6969 65.1965 240.00 VIB. 0.3297D+01 1113.2043 12.6676 7.0090 ROT. 0.8322D+04 715.3976 2.9808 20.9187 INT. 0.2744D+05 1828.6019 15.6484 27.9277 TRA. 0.5395D+27 1192.3294 4.9680 38.1264 TOT. -15.419 3020.9313 20.6165 66.0541 250.00 VIB. 0.3639D+01 1244.6021 13.6165 7.5453 ROT. 0.8847D+04 745.2059 2.9808 21.0404 INT. 0.3219D+05 1989.8079 16.5974 28.5856 TRA. 0.5736D+27 1242.0097 4.9680 38.3292 TOT. -15.208 3231.8177 21.5654 66.9148 260.00 VIB. 0.4028D+01 1385.6211 14.5912 8.0982 ROT. 0.9383D+04 775.0141 2.9808 21.1573 INT. 0.3780D+05 2160.6352 17.5721 29.2555 TRA. 0.6083D+27 1291.6901 4.9680 38.5241 TOT. -14.988 3452.3253 22.5401 67.7796 270.00 VIB. 0.4473D+01 1536.5002 15.5879 8.6675 ROT. 0.9930D+04 804.8223 2.9808 21.2698 INT. 0.4441D+05 2341.3225 18.5688 29.9373 TRA. 0.6437D+27 1341.3705 4.9680 38.7115 TOT. -14.758 3682.6930 23.5368 68.6489 280.00 VIB. 0.4980D+01 1697.4404 16.6028 9.2527 ROT. 0.1049D+05 834.6306 2.9808 21.3782 INT. 0.5223D+05 2532.0709 19.5837 30.6309 TRA. 0.6798D+27 1391.0509 4.9680 38.8922 TOT. -14.517 3923.1218 24.5517 69.5231 290.00 VIB. 0.5562D+01 1868.6051 17.6322 9.8533 ROT. 0.1105D+05 864.4388 2.9808 21.4828 INT. 0.6147D+05 2733.0439 20.6130 31.3360 TRA. 0.7166D+27 1440.7313 4.9680 39.0666 TOT. -14.266 4173.7752 25.5811 70.4026 300.00 VIB. 0.6228D+01 2050.1208 18.6725 10.4685 ROT. 0.1163D+05 894.2470 2.9808 21.5838 INT. 0.7243D+05 2944.3679 21.6533 32.0524 TRA. 0.7540D+27 1490.4117 4.9680 39.2350 TOT. -14.005 4434.7796 26.6213 71.2873 310.00 VIB. 0.6994D+01 2242.0789 19.7201 11.0979 ROT. 0.1222D+05 924.0553 2.9808 21.6816 INT. 0.8545D+05 3166.1341 22.7009 32.7794 TRA. 0.7920D+27 1540.0921 4.9680 39.3979 TOT. -13.734 4706.2262 27.6690 72.1773 320.00 VIB. 0.7877D+01 2444.5369 20.7719 11.7406 ROT. 0.1281D+05 953.8635 2.9808 21.7762 INT. 0.1009D+06 3398.4004 23.7528 33.5168 TRA. 0.8306D+27 1589.7725 4.9680 39.5556 TOT. -13.452 4988.1729 28.7208 73.0724 330.00 VIB. 0.8894D+01 2657.5218 21.8250 12.3959 ROT. 0.1342D+05 983.6717 2.9808 21.8679 INT. 0.1193D+06 3641.1935 24.8058 34.2638 TRA. 0.8698D+27 1639.4529 4.9680 39.7085 TOT. -13.160 5280.6464 29.7739 73.9723 340.00 VIB. 0.1007D+02 2881.0315 22.8765 13.0630 ROT. 0.1403D+05 1013.4800 2.9808 21.9569 INT. 0.1413D+06 3894.5115 25.8573 35.0199 TRA. 0.9097D+27 1689.1333 4.9680 39.8568 TOT. -12.857 5583.6448 30.8254 74.8767 350.00 VIB. 0.1143D+02 3115.0384 23.9240 13.7413 ROT. 0.1466D+05 1043.2882 2.9808 22.0433 INT. 0.1675D+06 4158.3266 26.9048 35.7846 TRA. 0.9501D+27 1738.8137 4.9680 40.0008 TOT. -12.543 5897.1402 31.8729 75.7854 360.00 VIB. 0.1301D+02 3359.4911 24.9653 14.4299 ROT. 0.1529D+05 1073.0964 2.9808 22.1273 INT. 0.1988D+06 4432.5875 27.9462 36.5572 TRA. 0.9911D+27 1788.4940 4.9680 40.1408 TOT. -12.219 6221.0815 32.9142 76.6979 370.00 VIB. 0.1484D+02 3614.3178 25.9985 15.1280 ROT. 0.1593D+05 1102.9047 2.9808 22.2090 INT. 0.2363D+06 4717.2224 28.9793 37.3370 TRA. 0.1033D+28 1838.1744 4.9680 40.2769 TOT. -11.885 6555.3969 33.9474 77.6138 380.00 VIB. 0.1696D+02 3879.4286 27.0219 15.8349 ROT. 0.1658D+05 1132.7129 2.9808 22.2885 INT. 0.2812D+06 5012.1415 30.0027 38.1234 TRA. 0.1075D+28 1887.8548 4.9680 40.4094 TOT. -11.540 6899.9963 34.9707 78.5328 390.00 VIB. 0.1944D+02 4154.7179 28.0340 16.5500 ROT. 0.1724D+05 1162.5211 2.9808 22.3659 INT. 0.3351D+06 5317.2390 31.0148 38.9158 TRA. 0.1118D+28 1937.5352 4.9680 40.5384 TOT. -11.185 7254.7742 35.9828 79.4543 400.00 VIB. 0.2233D+02 4440.0666 29.0336 17.2724 ROT. 0.1791D+05 1192.3294 2.9808 22.4413 INT. 0.3998D+06 5632.3960 32.0144 39.7137 TRA. 0.1161D+28 1987.2156 4.9680 40.6642 TOT. -10.821 7619.6116 36.9825 80.3779 *: NOTE: HEATS OF FORMATION ARE RELATIVE TO THE ELEMENTS IN THEIR STANDARD STATE AT 298K (= Standard Enthalpy of Formation). Heat of Formation at T is calculated as [Escf + (HT - H298.15)-. Hvib: Zero-point energy is not included. Wi < 100 cm-1 are not included. Hrot = (3/2)RT Htra = (3/2)RT + pV = (5/2)RT Heat capacity is Cp, not Cv See Section 8.20 in Manual for further information. (by TH). TOTAL CPU TIME: 22.49 SECONDS == MOPAC DONE == JOB FINISHED