Entering Gaussian System, Link 0=g03 Input=..\a0011.gjf Output=..\a0011.log Initial command: l1.exe .\gxx.inp ..\a0011.log /scrdir=.\ Entering Link 1 = l1.exe PID= 2428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under DFARS: RESTRICTED RIGHTS LEGEND Use, duplication or disclosure by the US Government is subject to restrictions as set forth in subparagraph (c)(1)(ii) of the Rights in Technical Data and Computer Software clause at DFARS 252.227-7013. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraph (c) of the Commercial Computer Software - Restricted Rights clause at FAR 52.227-19. Gaussian, Inc. Carnegie Office Park, Building 6, Pittsburgh, PA 15106 USA --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision B.04, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Pittsburgh PA, 2003. ********************************************* Gaussian 03: x86-Win32-G03RevB.04 2-Jun-2003 09-Dec-2010 ********************************************* %nproc=1 Will use up to 1 processors via shared memory. ---------------------------------------------- # b3lyp/6-31g* opt pop=full gfprint freq=raman ---------------------------------------------- 1/14=-1,18=20,26=3,38=1/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20/3(1); 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------------ 2,2-Dimethylbutane(CH3(CH3)2CCH2CH3) ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -0.62216 -1.90265 -0.99554 H 1.14911 -1.89998 -0.97825 C 0.26294 -1.25391 -1.00273 H 0.27626 -0.71503 -1.95666 H -0.55587 -1.78714 1.5813 H -1.89573 -0.13392 0.3408 H -1.39048 0.89033 -1.91593 H 1.21497 -1.73755 1.53768 H -2.2509 2.00494 -0.85194 C -1.04544 0.55366 0.22477 C 0.3102 -1.11828 1.50033 C -1.30861 1.46073 -0.98408 C 0.25638 -0.29087 0.20044 H 0.31352 -0.4685 2.38451 H -0.51792 2.20732 -1.11782 H -1.03319 1.17261 1.13359 H 1.53705 1.19451 -0.79308 C 1.49882 0.6188 0.13841 H 1.51086 1.33027 0.97385 H 2.4188 0.02404 0.19467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0974 estimate D2E/DX2 ! ! R2 R(2,3) 1.0969 estimate D2E/DX2 ! ! R3 R(3,4) 1.0957 estimate D2E/DX2 ! ! R4 R(3,13) 1.5411 estimate D2E/DX2 ! ! R5 R(5,11) 1.0973 estimate D2E/DX2 ! ! R6 R(6,10) 1.0996 estimate D2E/DX2 ! ! R7 R(7,12) 1.0956 estimate D2E/DX2 ! ! R8 R(8,11) 1.097 estimate D2E/DX2 ! ! R9 R(9,12) 1.0961 estimate D2E/DX2 ! ! R10 R(10,12) 1.5341 estimate D2E/DX2 ! ! R11 R(10,13) 1.552 estimate D2E/DX2 ! ! R12 R(10,16) 1.0996 estimate D2E/DX2 ! ! R13 R(11,13) 1.5418 estimate D2E/DX2 ! ! R14 R(11,14) 1.0973 estimate D2E/DX2 ! ! R15 R(12,15) 1.0957 estimate D2E/DX2 ! ! R16 R(13,18) 1.5411 estimate D2E/DX2 ! ! R17 R(17,18) 1.0957 estimate D2E/DX2 ! ! R18 R(18,19) 1.0974 estimate D2E/DX2 ! ! R19 R(18,20) 1.0969 estimate D2E/DX2 ! ! A1 A(1,3,2) 107.6523 estimate D2E/DX2 ! ! A2 A(1,3,4) 107.8332 estimate D2E/DX2 ! ! A3 A(1,3,13) 111.1526 estimate D2E/DX2 ! ! A4 A(2,3,4) 107.4141 estimate D2E/DX2 ! ! A5 A(2,3,13) 110.7354 estimate D2E/DX2 ! ! A6 A(4,3,13) 111.8646 estimate D2E/DX2 ! ! A7 A(6,10,12) 108.6762 estimate D2E/DX2 ! ! A8 A(6,10,13) 108.06 estimate D2E/DX2 ! ! A9 A(6,10,16) 105.864 estimate D2E/DX2 ! ! A10 A(12,10,13) 116.9562 estimate D2E/DX2 ! ! A11 A(12,10,16) 108.6843 estimate D2E/DX2 ! ! A12 A(13,10,16) 108.0536 estimate D2E/DX2 ! ! A13 A(5,11,8) 107.7193 estimate D2E/DX2 ! ! A14 A(5,11,13) 111.2096 estimate D2E/DX2 ! ! A15 A(5,11,14) 107.6923 estimate D2E/DX2 ! ! A16 A(8,11,13) 111.1258 estimate D2E/DX2 ! ! A17 A(8,11,14) 107.7192 estimate D2E/DX2 ! ! A18 A(13,11,14) 111.2031 estimate D2E/DX2 ! ! A19 A(7,12,9) 107.2635 estimate D2E/DX2 ! ! A20 A(7,12,10) 112.036 estimate D2E/DX2 ! ! A21 A(7,12,15) 107.75 estimate D2E/DX2 ! ! A22 A(9,12,10) 110.2447 estimate D2E/DX2 ! ! A23 A(9,12,15) 107.2643 estimate D2E/DX2 ! ! A24 A(10,12,15) 112.0427 estimate D2E/DX2 ! ! A25 A(3,13,10) 110.8459 estimate D2E/DX2 ! ! A26 A(3,13,11) 108.8271 estimate D2E/DX2 ! ! A27 A(3,13,18) 109.5116 estimate D2E/DX2 ! ! A28 A(10,13,11) 107.9442 estimate D2E/DX2 ! ! A29 A(10,13,18) 110.8352 estimate D2E/DX2 ! ! A30 A(11,13,18) 108.8178 estimate D2E/DX2 ! ! A31 A(13,18,17) 111.8691 estimate D2E/DX2 ! ! A32 A(13,18,19) 111.155 estimate D2E/DX2 ! ! A33 A(13,18,20) 110.7339 estimate D2E/DX2 ! ! A34 A(17,18,19) 107.8283 estimate D2E/DX2 ! ! A35 A(17,18,20) 107.4115 estimate D2E/DX2 ! ! A36 A(19,18,20) 107.6542 estimate D2E/DX2 ! ! D1 D(1,3,13,10) -56.3173 estimate D2E/DX2 ! ! D2 D(1,3,13,11) 62.2464 estimate D2E/DX2 ! ! D3 D(1,3,13,18) -178.9132 estimate D2E/DX2 ! ! D4 D(2,3,13,10) -175.9309 estimate D2E/DX2 ! ! D5 D(2,3,13,11) -57.3672 estimate D2E/DX2 ! ! D6 D(2,3,13,18) 61.4732 estimate D2E/DX2 ! ! D7 D(4,3,13,10) 64.2858 estimate D2E/DX2 ! ! D8 D(4,3,13,11) -177.1505 estimate D2E/DX2 ! ! D9 D(4,3,13,18) -58.3101 estimate D2E/DX2 ! ! D10 D(6,10,12,7) -61.8932 estimate D2E/DX2 ! ! D11 D(6,10,12,9) 57.4813 estimate D2E/DX2 ! ! D12 D(6,10,12,15) 176.8611 estimate D2E/DX2 ! ! D13 D(13,10,12,7) 60.7248 estimate D2E/DX2 ! ! D14 D(13,10,12,9) -179.9008 estimate D2E/DX2 ! ! D15 D(13,10,12,15) -60.521 estimate D2E/DX2 ! ! D16 D(16,10,12,7) -176.6591 estimate D2E/DX2 ! ! D17 D(16,10,12,9) -57.2846 estimate D2E/DX2 ! ! D18 D(16,10,12,15) 62.0952 estimate D2E/DX2 ! ! D19 D(6,10,13,3) 62.128 estimate D2E/DX2 ! ! D20 D(6,10,13,11) -56.9688 estimate D2E/DX2 ! ! D21 D(6,10,13,18) -176.0481 estimate D2E/DX2 ! ! D22 D(12,10,13,3) -60.8078 estimate D2E/DX2 ! ! D23 D(12,10,13,11) -179.9046 estimate D2E/DX2 ! ! D24 D(12,10,13,18) 61.0161 estimate D2E/DX2 ! ! D25 D(16,10,13,3) 176.2508 estimate D2E/DX2 ! ! D26 D(16,10,13,11) 57.154 estimate D2E/DX2 ! ! D27 D(16,10,13,18) -61.9252 estimate D2E/DX2 ! ! D28 D(5,11,13,3) -60.3369 estimate D2E/DX2 ! ! D29 D(5,11,13,10) 60.035 estimate D2E/DX2 ! ! D30 D(5,11,13,18) -179.6113 estimate D2E/DX2 ! ! D31 D(8,11,13,3) 59.6586 estimate D2E/DX2 ! ! D32 D(8,11,13,10) -179.9695 estimate D2E/DX2 ! ! D33 D(8,11,13,18) -59.6158 estimate D2E/DX2 ! ! D34 D(14,11,13,3) 179.6498 estimate D2E/DX2 ! ! D35 D(14,11,13,10) -59.9783 estimate D2E/DX2 ! ! D36 D(14,11,13,18) 60.3754 estimate D2E/DX2 ! ! D37 D(3,13,18,17) 58.2789 estimate D2E/DX2 ! ! D38 D(3,13,18,19) 178.8805 estimate D2E/DX2 ! ! D39 D(3,13,18,20) -61.503 estimate D2E/DX2 ! ! D40 D(10,13,18,17) -64.3234 estimate D2E/DX2 ! ! D41 D(10,13,18,19) 56.2782 estimate D2E/DX2 ! ! D42 D(10,13,18,20) 175.8947 estimate D2E/DX2 ! ! D43 D(11,13,18,17) 177.1251 estimate D2E/DX2 ! ! D44 D(11,13,18,19) -62.2733 estimate D2E/DX2 ! ! D45 D(11,13,18,20) 57.3431 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 110 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622162 -1.902645 -0.995543 2 1 0 1.149106 -1.899976 -0.978247 3 6 0 0.262940 -1.253908 -1.002732 4 1 0 0.276262 -0.715027 -1.956657 5 1 0 -0.555867 -1.787140 1.581300 6 1 0 -1.895733 -0.133920 0.340799 7 1 0 -1.390476 0.890326 -1.915925 8 1 0 1.214967 -1.737552 1.537676 9 1 0 -2.250901 2.004935 -0.851937 10 6 0 -1.045444 0.553657 0.224766 11 6 0 0.310196 -1.118284 1.500333 12 6 0 -1.308606 1.460731 -0.984079 13 6 0 0.256377 -0.290874 0.200439 14 1 0 0.313520 -0.468504 2.384507 15 1 0 -0.517925 2.207319 -1.117816 16 1 0 -1.033192 1.172611 1.133585 17 1 0 1.537046 1.194511 -0.793080 18 6 0 1.498819 0.618803 0.138409 19 1 0 1.510860 1.330273 0.973848 20 1 0 2.418802 0.024036 0.194675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.771354 0.000000 3 C 1.097414 1.096948 0.000000 4 H 1.772383 1.767271 1.095693 0.000000 5 H 2.580283 3.077491 2.762609 3.789328 0.000000 6 H 2.556596 3.758974 2.778366 3.214584 2.463173 7 H 3.039423 3.887737 2.857524 2.314483 4.482854 8 H 3.133608 2.522021 2.755711 3.759932 1.772066 9 H 4.235870 5.179222 4.118519 3.873649 4.813898 10 C 2.775202 3.504798 2.546745 2.848697 2.749401 11 C 2.777393 2.730965 2.507182 3.480595 1.097265 12 C 3.432730 4.163501 3.136777 2.862104 4.206715 13 C 2.190892 2.185286 1.541135 2.198491 2.192107 14 H 3.789063 3.749057 3.477471 4.348317 1.771941 15 H 4.113104 4.434901 3.550083 3.142371 4.821034 16 H 3.762889 4.320075 3.483074 3.850642 3.031239 17 H 3.780945 3.124201 2.768041 2.567065 4.348357 18 C 3.484553 2.777313 2.517269 2.768222 3.477389 19 H 4.345117 3.791576 3.484560 3.780919 3.789277 20 H 3.791593 2.586444 2.777528 3.124887 3.748566 6 7 8 9 10 6 H 0.000000 7 H 2.529262 0.000000 8 H 3.698731 5.061762 0.000000 9 H 2.474563 1.764868 5.632824 0.000000 10 C 1.099645 2.194299 3.476038 2.172239 0.000000 11 C 2.679481 4.312495 1.097041 4.674066 2.502043 12 C 2.154746 1.095629 4.791314 1.096147 1.534060 13 C 2.162387 2.930248 2.190885 3.558747 1.551955 14 H 3.028117 4.821176 1.772065 4.813390 2.748833 15 H 3.083394 1.769970 5.061281 1.764896 2.194402 16 H 1.754854 3.083318 3.699535 2.473434 1.099639 17 H 3.851543 3.150189 3.759409 3.874118 2.848852 18 C 3.482892 3.555564 2.755165 4.118561 2.546562 19 H 3.761581 4.118506 3.133210 4.235506 2.774698 20 H 4.319898 4.440235 2.521124 5.179333 3.504627 11 12 13 14 15 11 C 0.000000 12 C 3.929903 0.000000 13 C 1.541826 2.630661 0.000000 14 H 1.097264 4.207209 2.192025 0.000000 15 H 4.312786 1.095654 2.928875 4.485264 0.000000 16 H 2.680931 2.154848 2.162300 2.464081 2.530796 17 H 3.480506 2.864453 2.198536 3.789418 2.313901 18 C 2.507017 3.138544 1.541111 2.762630 2.858100 19 H 2.777447 3.435097 2.190892 2.580538 3.043064 20 H 2.730541 4.164988 2.185242 3.077365 3.887637 16 17 18 19 20 16 H 0.000000 17 H 3.212264 0.000000 18 C 2.776356 1.095706 0.000000 19 H 2.553933 1.772329 1.097402 0.000000 20 H 3.757265 1.767248 1.096943 1.771363 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.444665 -0.301810 -2.170123 2 1 0 -1.489728 -1.422862 -1.281988 3 6 0 -0.528177 -0.895829 -1.251164 4 1 0 0.262261 -1.654402 -1.268962 5 1 0 -1.592863 1.629214 -0.901010 6 1 0 0.865747 1.479934 -0.887785 7 1 0 2.290856 -0.609610 -0.881605 8 1 0 -2.578361 0.460121 -0.005335 9 1 0 3.048442 0.720490 -0.003167 10 6 0 0.878643 0.823385 -0.005745 11 6 0 -1.617837 0.990098 -0.009440 12 6 0 2.193957 0.033916 -0.000192 13 6 0 -0.436477 -0.000624 -0.000047 14 1 0 -1.593827 1.644681 0.870864 15 1 0 2.289288 -0.600025 0.888339 16 1 0 0.865528 1.492194 0.867026 17 1 0 0.259601 -1.632824 1.298012 18 6 0 -0.530443 -0.874286 1.266012 19 1 0 -0.448002 -0.264749 2.174835 20 1 0 -1.492273 -1.400306 1.304356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2613896 2.4691993 2.4605586 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -0.840295969860 -0.570339180241 -4.100937662590 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -0.840295969860 -0.570339180241 -4.100937662590 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 -2.815178313686 -2.688820157441 -2.422606697120 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 -2.815178313686 -2.688820157441 -2.422606697120 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 5 S 6 bf 5 - 5 -0.998110574369 -1.692872052184 -2.364357747863 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 6 SP 3 bf 6 - 9 -0.998110574369 -1.692872052184 -2.364357747863 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 7 SP 1 bf 10 - 13 -0.998110574369 -1.692872052184 -2.364357747863 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 8 D 1 bf 14 - 19 -0.998110574369 -1.692872052184 -2.364357747863 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 0.495601581463 -3.126366619973 -2.397990256806 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 0.495601581463 -3.126366619973 -2.397990256806 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 11 S 3 bf 22 - 22 -3.010074799960 3.078768067306 -1.702662044540 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 12 S 1 bf 23 - 23 -3.010074799960 3.078768067306 -1.702662044540 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 13 S 3 bf 24 - 24 1.636024281595 2.796669677804 -1.677670453124 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 14 S 1 bf 25 - 25 1.636024281595 2.796669677804 -1.677670453124 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 15 S 3 bf 26 - 26 4.329089680713 -1.151996133841 -1.665991483262 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 16 S 1 bf 27 - 27 4.329089680713 -1.151996133841 -1.665991483262 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 17 S 3 bf 28 - 28 -4.872395264594 0.869502264359 -0.010081734197 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 18 S 1 bf 29 - 29 -4.872395264594 0.869502264359 -0.010081734197 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 19 S 3 bf 30 - 30 5.760721210788 1.361529230923 -0.005984754307 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 20 S 1 bf 31 - 31 5.760721210788 1.361529230923 -0.005984754307 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 21 S 6 bf 32 - 32 1.660395572889 1.555971736579 -0.010855903015 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 22 SP 3 bf 33 - 36 1.660395572889 1.555971736579 -0.010855903015 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 23 SP 1 bf 37 - 40 1.660395572889 1.555971736579 -0.010855903015 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 24 D 1 bf 41 - 46 1.660395572889 1.555971736579 -0.010855903015 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 25 S 6 bf 47 - 47 -3.057268549200 1.871014209048 -0.017838154530 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 26 SP 3 bf 48 - 51 -3.057268549200 1.871014209048 -0.017838154530 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 27 SP 1 bf 52 - 55 -3.057268549200 1.871014209048 -0.017838154530 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 28 D 1 bf 56 - 61 -3.057268549200 1.871014209048 -0.017838154530 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 29 S 6 bf 62 - 62 4.145977480710 0.064091040500 -0.000363671661 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 30 SP 3 bf 63 - 66 4.145977480710 0.064091040500 -0.000363671661 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 31 SP 1 bf 67 - 70 4.145977480710 0.064091040500 -0.000363671661 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 32 D 1 bf 71 - 76 4.145977480710 0.064091040500 -0.000363671661 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 33 S 6 bf 77 - 77 -0.824822502061 -0.001178398682 -0.000089301731 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 34 SP 3 bf 78 - 81 -0.824822502061 -0.001178398682 -0.000089301731 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 35 SP 1 bf 82 - 85 -0.824822502061 -0.001178398682 -0.000089301731 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 36 D 1 bf 86 - 91 -0.824822502061 -0.001178398682 -0.000089301731 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -3.011896820907 3.107996549653 1.645693981932 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -3.011896820907 3.107996549653 1.645693981932 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 4.326127653631 -1.133883021159 1.678717556532 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 4.326127653631 -1.133883021159 1.678717556532 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 1.635610904698 2.819838598667 1.638441762422 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 1.635610904698 2.819838598667 1.638441762422 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 0.490573889734 -3.085590847522 2.452886413777 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 0.490573889734 -3.085590847522 2.452886413777 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 45 S 6 bf 100 - 100 -1.002391470368 -1.652161784113 2.392415893894 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 46 SP 3 bf 101 - 104 -1.002391470368 -1.652161784113 2.392415893894 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 47 SP 1 bf 105 - 108 -1.002391470368 -1.652161784113 2.392415893894 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 48 D 1 bf 109 - 114 -1.002391470368 -1.652161784113 2.392415893894 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 -0.846600523098 -0.500302532767 4.109842429912 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 -0.846600523098 -0.500302532767 4.109842429912 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 -2.819987256123 -2.646194402657 2.464876250810 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 -2.819987256123 -2.646194402657 2.464876250810 0.1612777588D+00 0.1000000000D+01 There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8613019765 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 1.00D-06 HarFok: IExCor= 402 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -237.083702082 A.U. after 12 cycles Convg = 0.5414D-08 -V/T = 2.0104 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19076 -10.17437 -10.16951 -10.16702 -10.16701 Alpha occ. eigenvalues -- -10.16692 -0.81595 -0.73038 -0.67745 -0.67729 Alpha occ. eigenvalues -- -0.61749 -0.52181 -0.45194 -0.45089 -0.43037 Alpha occ. eigenvalues -- -0.41744 -0.39345 -0.37699 -0.37175 -0.35835 Alpha occ. eigenvalues -- -0.35234 -0.33908 -0.31105 -0.30913 -0.30319 Alpha virt. eigenvalues -- 0.07664 0.12427 0.13494 0.13724 0.14291 Alpha virt. eigenvalues -- 0.14612 0.16119 0.17672 0.17807 0.19650 Alpha virt. eigenvalues -- 0.20518 0.20862 0.22602 0.22712 0.24408 Alpha virt. eigenvalues -- 0.25057 0.25960 0.26371 0.27388 0.49448 Alpha virt. eigenvalues -- 0.50730 0.51525 0.51937 0.52582 0.58821 Alpha virt. eigenvalues -- 0.60663 0.62256 0.63819 0.69670 0.71234 Alpha virt. eigenvalues -- 0.71577 0.75121 0.76598 0.82123 0.86411 Alpha virt. eigenvalues -- 0.88204 0.89105 0.90619 0.90803 0.91110 Alpha virt. eigenvalues -- 0.91183 0.91725 0.93373 0.93884 0.95725 Alpha virt. eigenvalues -- 0.96238 0.96907 0.98223 1.00075 1.00115 Alpha virt. eigenvalues -- 1.02869 1.04086 1.29471 1.39602 1.40799 Alpha virt. eigenvalues -- 1.48809 1.51243 1.60973 1.64383 1.68254 Alpha virt. eigenvalues -- 1.73251 1.73295 1.80628 1.87335 1.88267 Alpha virt. eigenvalues -- 1.93324 1.93688 1.97863 2.09243 2.10356 Alpha virt. eigenvalues -- 2.10536 2.12009 2.13120 2.24762 2.25217 Alpha virt. eigenvalues -- 2.25542 2.27366 2.27565 2.30836 2.35836 Alpha virt. eigenvalues -- 2.36666 2.49106 2.58393 2.69384 2.71793 Alpha virt. eigenvalues -- 2.74314 2.76380 4.13248 4.25485 4.31455 Alpha virt. eigenvalues -- 4.31517 4.44981 4.67751 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19076 -10.17437 -10.16951 -10.16702 -10.16701 1 1 H 1S -0.00020 -0.00011 0.00006 -0.00003 0.00000 2 2S -0.00017 -0.00033 -0.00007 0.00208 0.00177 3 2 H 1S -0.00018 0.00000 0.00001 0.00003 -0.00008 4 2S -0.00013 0.00044 -0.00002 0.00252 0.00114 5 3 C 1S 0.00421 -0.00070 -0.00042 0.84737 0.51535 6 2S -0.00005 -0.00035 0.00002 0.04292 0.02578 7 2PX 0.00000 -0.00012 -0.00006 -0.00002 0.00000 8 2PY 0.00004 -0.00011 0.00001 -0.00001 0.00007 9 2PZ 0.00007 -0.00004 -0.00004 0.00009 -0.00009 10 3S 0.00579 0.00104 -0.00019 -0.01491 -0.00795 11 3PX 0.00018 0.00068 -0.00011 0.00006 -0.00003 12 3PY 0.00152 0.00042 -0.00009 -0.00019 -0.00061 13 3PZ 0.00203 0.00004 -0.00009 -0.00094 0.00023 14 4XX -0.00011 -0.00008 -0.00002 -0.00766 -0.00480 15 4YY -0.00021 -0.00009 0.00000 -0.00771 -0.00479 16 4ZZ -0.00031 -0.00009 -0.00003 -0.00779 -0.00475 17 4XY -0.00001 0.00006 -0.00004 -0.00001 0.00000 18 4XZ -0.00001 0.00000 -0.00004 -0.00001 -0.00001 19 4YZ -0.00017 0.00003 0.00002 -0.00006 -0.00005 20 4 H 1S -0.00021 -0.00006 -0.00001 0.00000 -0.00010 21 2S -0.00009 -0.00040 -0.00008 0.00250 0.00111 22 5 H 1S -0.00019 -0.00003 -0.00008 -0.00009 -0.00005 23 2S -0.00015 -0.00038 -0.00005 -0.00052 -0.00001 24 6 H 1S -0.00019 0.00007 -0.00013 -0.00008 -0.00003 25 2S -0.00014 0.00284 0.00005 -0.00054 0.00020 26 7 H 1S 0.00000 -0.00020 -0.00004 -0.00002 0.00004 27 2S -0.00034 -0.00001 0.00285 -0.00008 -0.00001 28 8 H 1S -0.00019 -0.00001 -0.00003 -0.00003 -0.00012 29 2S -0.00018 0.00025 0.00011 -0.00016 -0.00069 30 9 H 1S -0.00003 -0.00016 -0.00003 0.00001 0.00002 31 2S 0.00037 -0.00007 0.00265 0.00001 0.00004 32 10 C 1S 0.00572 0.99282 -0.02158 0.00017 0.00071 33 2S -0.00002 0.05018 -0.00128 -0.00009 -0.00038 34 2PX -0.00008 0.00003 -0.00016 0.00001 0.00004 35 2PY -0.00002 -0.00007 0.00015 0.00004 0.00016 36 2PZ 0.00000 0.00000 0.00000 0.00016 -0.00004 37 3S 0.00585 -0.01959 0.00439 0.00037 0.00156 38 3PX -0.00227 0.00001 0.00221 -0.00002 -0.00005 39 3PY -0.00143 0.00116 -0.00118 -0.00020 -0.00081 40 3PZ 0.00001 -0.00001 0.00001 -0.00089 0.00022 41 4XX -0.00033 -0.00895 -0.00013 -0.00003 -0.00013 42 4YY -0.00023 -0.00888 -0.00003 -0.00003 -0.00012 43 4ZZ -0.00015 -0.00876 0.00009 -0.00003 -0.00013 44 4XY -0.00014 -0.00002 0.00011 0.00001 0.00005 45 4XZ 0.00000 0.00000 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-0.00080 -0.00143 118 2S -0.00229 -0.00530 -0.00230 -0.00384 -0.00389 86 87 88 89 90 86 4XX 0.00137 87 4YY -0.00001 0.00085 88 4ZZ -0.00020 -0.00001 0.00141 89 4XY 0.00000 0.00000 0.00000 0.00133 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S -0.00001 0.00003 0.00000 0.00002 0.00001 93 2S -0.00029 0.00023 0.00022 -0.00002 0.00005 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00004 0.00001 0.00001 0.00000 -0.00001 96 16 H 1S -0.00001 0.00002 0.00000 0.00003 0.00002 97 2S -0.00033 0.00024 0.00025 0.00003 0.00010 98 17 H 1S 0.00000 0.00003 -0.00001 0.00002 0.00001 99 2S 0.00016 0.00032 -0.00031 0.00013 0.00005 100 18 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 101 2S -0.00027 0.00003 0.00113 0.00001 0.00002 102 2PX 0.00000 0.00000 0.00002 0.00041 0.00064 103 2PY -0.00030 -0.00034 0.00170 0.00000 0.00002 104 2PZ -0.00045 0.00029 -0.00037 0.00002 0.00003 105 3S -0.00139 0.00006 0.00241 0.00000 0.00001 106 3PX -0.00001 0.00000 0.00001 0.00023 0.00045 107 3PY -0.00058 -0.00059 0.00142 0.00000 0.00001 108 3PZ -0.00111 0.00051 -0.00002 0.00001 0.00000 109 4XX 0.00001 0.00001 -0.00003 0.00000 0.00000 110 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 111 4ZZ -0.00003 -0.00007 0.00009 0.00000 0.00000 112 4XY 0.00000 0.00000 0.00000 -0.00003 -0.00004 113 4XZ 0.00000 0.00000 0.00000 -0.00004 -0.00001 114 4YZ 0.00000 0.00000 -0.00011 0.00000 0.00000 115 19 H 1S 0.00000 0.00000 0.00010 0.00000 0.00000 116 2S -0.00008 -0.00017 0.00071 0.00000 0.00000 117 20 H 1S 0.00001 0.00001 -0.00001 0.00003 0.00003 118 2S 0.00030 0.00012 -0.00030 0.00018 0.00009 91 92 93 94 95 91 4YZ 0.00135 92 14 H 1S 0.00003 0.21222 93 2S 0.00018 0.11069 0.15104 94 15 H 1S 0.00000 0.00000 0.00000 0.21238 95 2S 0.00000 0.00000 0.00000 0.10862 0.14452 96 16 H 1S 0.00003 0.00000 0.00042 -0.00001 -0.00059 97 2S 0.00017 0.00040 0.00449 -0.00054 -0.00299 98 17 H 1S 0.00003 0.00000 0.00000 -0.00001 0.00023 99 2S 0.00002 0.00001 -0.00005 0.00023 0.00235 100 18 C 1S -0.00008 0.00000 0.00001 0.00000 0.00000 101 2S 0.00140 0.00000 -0.00017 0.00000 0.00008 102 2PX 0.00002 0.00000 0.00001 -0.00001 0.00029 103 2PY 0.00016 -0.00001 -0.00025 0.00000 0.00004 104 2PZ 0.00185 0.00000 -0.00009 0.00000 0.00002 105 3S 0.00108 -0.00036 -0.00189 -0.00001 0.00115 106 3PX 0.00001 0.00007 0.00030 -0.00013 0.00125 107 3PY -0.00005 -0.00063 -0.00170 0.00008 0.00036 108 3PZ 0.00027 0.00001 -0.00016 0.00004 0.00020 109 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4YY 0.00001 0.00000 -0.00003 0.00000 -0.00001 111 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00001 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00007 0.00000 -0.00001 0.00000 0.00000 115 19 H 1S -0.00001 0.00000 0.00029 0.00000 0.00005 116 2S -0.00007 0.00028 0.00338 0.00000 0.00024 117 20 H 1S 0.00002 0.00000 -0.00001 0.00000 -0.00001 118 2S -0.00001 -0.00001 -0.00013 0.00000 -0.00012 96 97 98 99 100 96 16 H 1S 0.21556 97 2S 0.11757 0.16969 98 17 H 1S 0.00000 -0.00001 0.21274 99 2S 0.00000 -0.00008 0.10938 0.14732 100 18 C 1S 0.00000 0.00001 -0.00169 -0.00058 2.05152 101 2S 0.00000 -0.00015 0.02738 0.01064 -0.01176 102 2PX 0.00000 -0.00003 0.05113 0.03212 0.00000 103 2PY -0.00001 -0.00024 0.04563 0.02945 0.00000 104 2PZ 0.00000 -0.00009 0.00002 0.00004 0.00000 105 3S -0.00046 -0.00264 0.03337 0.00562 -0.03435 106 3PX -0.00003 -0.00008 0.03324 0.03230 0.00000 107 3PY -0.00076 -0.00229 0.03050 0.03057 0.00000 108 3PZ 0.00000 -0.00020 0.00004 0.00009 0.00000 109 4XX 0.00000 0.00000 0.00138 0.00158 -0.00146 110 4YY 0.00000 -0.00002 0.00123 0.00172 -0.00141 111 4ZZ 0.00000 0.00002 -0.00095 -0.00249 -0.00134 112 4XY 0.00000 0.00000 0.00410 0.00091 0.00000 113 4XZ 0.00000 0.00000 0.00002 0.00001 0.00000 114 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 115 19 H 1S 0.00000 0.00035 -0.00043 -0.00654 -0.00167 116 2S 0.00037 0.00400 -0.00647 -0.01780 -0.00060 117 20 H 1S 0.00000 0.00000 -0.00044 -0.00642 -0.00168 118 2S 0.00000 -0.00008 -0.00653 -0.01771 -0.00059 101 102 103 104 105 101 2S 0.29975 102 2PX 0.00000 0.40017 103 2PY 0.00000 0.00000 0.39652 104 2PZ 0.00000 0.00000 0.00000 0.39054 105 3S 0.23844 0.00000 0.00000 0.00000 0.32478 106 3PX 0.00000 0.10583 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.10745 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.10785 0.00000 109 4XX 0.00007 0.00000 0.00000 0.00000 -0.00002 110 4YY -0.00098 0.00000 0.00000 0.00000 -0.00057 111 4ZZ -0.00232 0.00000 0.00000 0.00000 -0.00131 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.02718 0.00056 0.03078 0.06479 0.03318 116 2S 0.01076 0.00036 0.01930 0.04282 0.00461 117 20 H 1S 0.02729 0.07465 0.02157 0.00004 0.03321 118 2S 0.01085 0.04812 0.01431 0.00007 0.00545 106 107 108 109 110 106 3PX 0.08701 107 3PY 0.00000 0.09267 108 3PZ 0.00000 0.00000 0.09453 109 4XX 0.00000 0.00000 0.00000 0.00119 110 4YY 0.00000 0.00000 0.00000 0.00009 0.00046 111 4ZZ 0.00000 0.00000 0.00000 -0.00027 -0.00005 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00036 0.01960 0.04293 -0.00084 -0.00028 116 2S 0.00034 0.01854 0.04462 -0.00234 -0.00061 117 20 H 1S 0.04861 0.01412 0.00005 0.00404 -0.00031 118 2S 0.04838 0.01477 0.00013 0.00399 -0.00043 111 112 113 114 115 111 4ZZ 0.00143 112 4XY 0.00000 0.00159 113 4XZ 0.00000 0.00000 0.00020 114 4YZ 0.00000 0.00000 0.00000 0.00114 115 19 H 1S 0.00330 0.00002 0.00006 0.00351 0.21209 116 2S 0.00399 0.00000 0.00001 0.00075 0.11088 117 20 H 1S -0.00093 0.00296 0.00003 0.00000 -0.00042 118 2S -0.00246 0.00068 0.00001 0.00000 -0.00642 116 117 118 116 2S 0.15144 117 20 H 1S -0.00644 0.21212 118 2S -0.01766 0.11080 0.15107 Gross orbital populations: 1 1 1 H 1S 0.52724 2 2S 0.33690 3 2 H 1S 0.52725 4 2S 0.33601 5 3 C 1S 1.99195 6 2S 0.67760 7 2PX 0.71318 8 2PY 0.70756 9 2PZ 0.69899 10 3S 0.64000 11 3PX 0.34970 12 3PY 0.32867 13 3PZ 0.30926 14 4XX 0.00509 15 4YY -0.00088 16 4ZZ 0.00136 17 4XY 0.01159 18 4XZ 0.00159 19 4YZ 0.00896 20 4 H 1S 0.52829 21 2S 0.33057 22 5 H 1S 0.52745 23 2S 0.33622 24 6 H 1S 0.53208 25 2S 0.34321 26 7 H 1S 0.52782 27 2S 0.32701 28 8 H 1S 0.52746 29 2S 0.33671 30 9 H 1S 0.52694 31 2S 0.33147 32 10 C 1S 1.99215 33 2S 0.68078 34 2PX 0.68608 35 2PY 0.69292 36 2PZ 0.71493 37 3S 0.59757 38 3PX 0.23781 39 3PY 0.29430 40 3PZ 0.31852 41 4XX -0.00236 42 4YY -0.00316 43 4ZZ 0.00496 44 4XY 0.00855 45 4XZ 0.00313 46 4YZ 0.01428 47 11 C 1S 1.99198 48 2S 0.67878 49 2PX 0.70041 50 2PY 0.70445 51 2PZ 0.71248 52 3S 0.63956 53 3PX 0.31320 54 3PY 0.32281 55 3PZ 0.34903 56 4XX 0.00255 57 4YY -0.00179 58 4ZZ 0.00500 59 4XY 0.00836 60 4XZ 0.00121 61 4YZ 0.01254 62 12 C 1S 1.99188 63 2S 0.67606 64 2PX 0.69813 65 2PY 0.70939 66 2PZ 0.71476 67 3S 0.63604 68 3PX 0.30996 69 3PY 0.33368 70 3PZ 0.35660 71 4XX -0.00002 72 4YY -0.00091 73 4ZZ 0.00491 74 4XY 0.00966 75 4XZ 0.00209 76 4YZ 0.01176 77 13 C 1S 1.99262 78 2S 0.68238 79 2PX 0.68519 80 2PY 0.68464 81 2PZ 0.68328 82 3S 0.53477 83 3PX 0.20902 84 3PY 0.19752 85 3PZ 0.20496 86 4XX -0.00311 87 4YY -0.00616 88 4ZZ -0.00284 89 4XY 0.01248 90 4XZ 0.00565 91 4YZ 0.01266 92 14 H 1S 0.52745 93 2S 0.33622 94 15 H 1S 0.52780 95 2S 0.32706 96 16 H 1S 0.53208 97 2S 0.34320 98 17 H 1S 0.52829 99 2S 0.33062 100 18 C 1S 1.99195 101 2S 0.67760 102 2PX 0.71315 103 2PY 0.70786 104 2PZ 0.69871 105 3S 0.63998 106 3PX 0.34971 107 3PY 0.32960 108 3PZ 0.30831 109 4XX 0.00509 110 4YY -0.00079 111 4ZZ 0.00113 112 4XY 0.01151 113 4XZ 0.00166 114 4YZ 0.00911 115 19 H 1S 0.52725 116 2S 0.33688 117 20 H 1S 0.52725 118 2S 0.33601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585309 -0.030960 0.366071 -0.031239 0.003959 0.004696 2 H -0.030960 0.584785 0.366931 -0.031105 -0.000150 -0.000077 3 C 0.366071 0.366931 5.151230 0.367376 -0.004909 -0.006958 4 H -0.031239 -0.031105 0.367376 0.578783 -0.000048 -0.000085 5 H 0.003959 -0.000150 -0.004909 -0.000048 0.584617 0.005320 6 H 0.004696 -0.000077 -0.006958 -0.000085 0.005320 0.620426 7 H 0.000292 -0.000116 0.003350 0.002774 -0.000004 -0.004160 8 H -0.000137 0.004465 -0.004929 -0.000056 -0.030788 -0.000040 9 H -0.000031 0.000000 0.000090 -0.000062 -0.000003 -0.003273 10 C -0.004806 0.005485 -0.057416 -0.005682 -0.005351 0.367317 11 C -0.004585 -0.005814 -0.061884 0.005659 0.365858 -0.005462 12 C -0.000226 0.000086 -0.005530 0.001802 -0.000003 -0.040142 13 C -0.029656 -0.029190 0.387349 -0.028108 -0.029268 -0.035378 14 H -0.000066 -0.000026 0.005890 -0.000195 -0.030922 -0.000243 15 H 0.000054 -0.000021 -0.000435 0.000200 0.000002 0.005239 16 H -0.000035 -0.000183 0.006304 -0.000052 -0.000243 -0.037927 17 H -0.000032 -0.000185 -0.004849 0.003962 -0.000196 -0.000053 18 C 0.005798 -0.004422 -0.064467 -0.004842 0.005891 0.006306 19 H -0.000196 -0.000070 0.005798 -0.000032 -0.000066 -0.000035 20 H -0.000070 0.003830 -0.004414 -0.000185 -0.000025 -0.000184 7 8 9 10 11 12 1 H 0.000292 -0.000137 -0.000031 -0.004806 -0.004585 -0.000226 2 H -0.000116 0.004465 0.000000 0.005485 -0.005814 0.000086 3 C 0.003350 -0.004929 0.000090 -0.057416 -0.061884 -0.005530 4 H 0.002774 -0.000056 -0.000062 -0.005682 0.005659 0.001802 5 H -0.000004 -0.030788 -0.000003 -0.005351 0.365858 -0.000003 6 H -0.004160 -0.000040 -0.003273 0.367317 -0.005462 -0.040142 7 H 0.574091 0.000001 -0.031507 -0.033869 0.000060 0.377368 8 H 0.000001 0.586061 0.000002 0.005373 0.363987 -0.000163 9 H -0.031507 0.000002 0.579488 -0.026915 -0.000132 0.371489 10 C -0.033869 0.005373 -0.026915 5.019486 -0.057160 0.369552 11 C 0.000060 0.363987 -0.000132 -0.057160 5.152704 0.004652 12 C 0.377368 -0.000163 0.371489 0.369552 0.004652 5.078516 13 C -0.005641 -0.028117 0.004081 0.398780 0.388834 -0.036732 14 H 0.000002 -0.030789 -0.000003 -0.005343 0.365866 -0.000003 15 H -0.032852 0.000001 -0.031501 -0.033916 0.000061 0.377348 16 H 0.005238 -0.000042 -0.003308 0.367326 -0.005437 -0.040140 17 H 0.000194 -0.000055 -0.000062 -0.005652 0.005661 0.001779 18 C -0.000423 -0.004940 0.000088 -0.057410 -0.061884 -0.005527 19 H 0.000053 -0.000137 -0.000031 -0.004832 -0.004581 -0.000220 20 H -0.000021 0.004473 0.000000 0.005484 -0.005827 0.000086 13 14 15 16 17 18 1 H -0.029656 -0.000066 0.000054 -0.000035 -0.000032 0.005798 2 H -0.029190 -0.000026 -0.000021 -0.000183 -0.000185 -0.004422 3 C 0.387349 0.005890 -0.000435 0.006304 -0.004849 -0.064467 4 H -0.028108 -0.000195 0.000200 -0.000052 0.003962 -0.004842 5 H -0.029268 -0.030922 0.000002 -0.000243 -0.000196 0.005891 6 H -0.035378 -0.000243 0.005239 -0.037927 -0.000053 0.006306 7 H -0.005641 0.000002 -0.032852 0.005238 0.000194 -0.000423 8 H -0.028117 -0.030789 0.000001 -0.000042 -0.000055 -0.004940 9 H 0.004081 -0.000003 -0.031501 -0.003308 -0.000062 0.000088 10 C 0.398780 -0.005343 -0.033916 0.367326 -0.005652 -0.057410 11 C 0.388834 0.365866 0.000061 -0.005437 0.005661 -0.061884 12 C -0.036732 -0.000003 0.377348 -0.040140 0.001779 -0.005527 13 C 4.706025 -0.029289 -0.005639 -0.035354 -0.028126 0.387327 14 H -0.029289 0.584632 -0.000004 0.005310 -0.000049 -0.004904 15 H -0.005639 -0.000004 0.574126 -0.004125 0.002805 0.003349 16 H -0.035354 0.005310 -0.004125 0.620398 -0.000086 -0.007004 17 H -0.028126 -0.000049 0.002805 -0.000086 0.578823 0.367367 18 C 0.387327 -0.004904 0.003349 -0.007004 0.367367 5.151279 19 H -0.029642 0.003954 0.000287 0.004720 -0.031243 0.366070 20 H -0.029192 -0.000150 -0.000117 -0.000075 -0.031103 0.366920 19 20 1 H -0.000196 -0.000070 2 H -0.000070 0.003830 3 C 0.005798 -0.004414 4 H -0.000032 -0.000185 5 H -0.000066 -0.000025 6 H -0.000035 -0.000184 7 H 0.000053 -0.000021 8 H -0.000137 0.004473 9 H -0.000031 0.000000 10 C -0.004832 0.005484 11 C -0.004581 -0.005827 12 C -0.000220 0.000086 13 C -0.029642 -0.029192 14 H 0.003954 -0.000150 15 H 0.000287 -0.000117 16 H 0.004720 -0.000075 17 H -0.031243 -0.031103 18 C 0.366070 0.366920 19 H 0.585288 -0.030953 20 H -0.030953 0.584786 Mulliken atomic charges: 1 1 H 0.135862 2 H 0.136737 3 C -0.444598 4 H 0.141136 5 H 0.136328 6 H 0.124712 7 H 0.145170 8 H 0.135831 9 H 0.141589 10 C -0.240451 11 C -0.440577 12 C -0.453992 13 C 0.106935 14 H 0.136331 15 H 0.145139 16 H 0.124715 17 H 0.141097 18 C -0.444571 19 H 0.135868 20 H 0.136739 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.030863 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008976 11 C -0.032087 12 C -0.022094 13 C 0.106935 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.030866 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 705.8357 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0378 Y= 0.0168 Z= -0.0002 Tot= 0.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7838 YY= -41.6718 ZZ= -41.5875 XY= 0.2731 XZ= -0.0020 YZ= 0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1027 YY= 0.0092 ZZ= 0.0935 XY= 0.2731 XZ= -0.0020 YZ= 0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8839 YYY= -0.2543 ZZZ= -0.0513 XYY= 0.9005 XXY= -1.1195 XXZ= 0.0097 XZZ= 0.7147 YZZ= 1.9083 YYZ= 0.0368 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8461 YYYY= -243.1732 ZZZZ= -239.3553 XXXY= 8.8260 XXXZ= -0.0632 YYYX= -0.1469 YYYZ= 0.0252 ZZZX= 0.0444 ZZZY= -0.0133 XXYY= -122.0174 XXZZ= -123.9901 YYZZ= -79.4990 XXYZ= -0.0075 YYXZ= -0.0269 ZZXY= -2.1408 N-N= 2.648613019765D+02 E-N=-1.076646629324D+03 KE= 2.346366870480D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19076 15.89215 2 (A)--O -10.17437 15.88539 3 (A)--O -10.16951 15.88273 4 (A)--O -10.16702 15.88310 5 (A)--O -10.16701 15.88194 6 (A)--O -10.16692 15.88241 7 (A)--O -0.81595 1.30087 8 (A)--O -0.73038 1.34804 9 (A)--O -0.67745 1.31696 10 (A)--O -0.67729 1.31335 11 (A)--O -0.61749 1.32657 12 (A)--O -0.52181 1.31652 13 (A)--O -0.45194 0.91889 14 (A)--O -0.45089 0.91784 15 (A)--O -0.43037 1.00029 16 (A)--O -0.41744 0.93176 17 (A)--O -0.39345 1.00817 18 (A)--O -0.37699 1.04183 19 (A)--O -0.37175 1.04367 20 (A)--O -0.35835 1.06359 21 (A)--O -0.35234 1.15316 22 (A)--O -0.33908 1.10042 23 (A)--O -0.31105 1.26326 24 (A)--O -0.30913 1.34540 25 (A)--O -0.30319 1.30003 26 (A)--V 0.07664 0.88403 27 (A)--V 0.12427 0.98869 28 (A)--V 0.13494 0.90525 29 (A)--V 0.13724 0.93309 30 (A)--V 0.14291 1.02077 31 (A)--V 0.14612 1.03879 32 (A)--V 0.16119 1.02019 33 (A)--V 0.17672 0.93871 34 (A)--V 0.17807 0.95135 35 (A)--V 0.19650 1.03579 36 (A)--V 0.20518 1.00735 37 (A)--V 0.20862 1.24727 38 (A)--V 0.22602 1.03892 39 (A)--V 0.22712 1.66024 40 (A)--V 0.24408 1.14070 41 (A)--V 0.25057 1.36931 42 (A)--V 0.25960 1.48215 43 (A)--V 0.26371 1.29335 44 (A)--V 0.27388 1.30586 45 (A)--V 0.49448 1.75261 46 (A)--V 0.50730 1.63304 47 (A)--V 0.51525 1.74209 48 (A)--V 0.51937 1.72658 49 (A)--V 0.52582 1.81265 50 (A)--V 0.58821 2.07098 51 (A)--V 0.60663 1.74501 52 (A)--V 0.62256 2.81673 53 (A)--V 0.63819 2.38069 54 (A)--V 0.69670 2.28240 55 (A)--V 0.71234 2.04127 56 (A)--V 0.71577 2.18533 57 (A)--V 0.75121 2.64945 58 (A)--V 0.76598 2.54824 59 (A)--V 0.82123 2.44840 60 (A)--V 0.86411 2.62317 61 (A)--V 0.88204 2.64288 62 (A)--V 0.89105 2.52358 63 (A)--V 0.90619 2.54528 64 (A)--V 0.90803 2.47873 65 (A)--V 0.91110 2.59360 66 (A)--V 0.91183 2.00299 67 (A)--V 0.91725 2.46965 68 (A)--V 0.93373 2.38416 69 (A)--V 0.93884 2.37461 70 (A)--V 0.95725 2.43657 71 (A)--V 0.96238 2.53180 72 (A)--V 0.96907 2.41312 73 (A)--V 0.98223 2.64532 74 (A)--V 1.00075 2.58044 75 (A)--V 1.00115 2.48566 76 (A)--V 1.02869 2.66050 77 (A)--V 1.04086 2.32430 78 (A)--V 1.29471 2.32383 79 (A)--V 1.39602 2.55522 80 (A)--V 1.40799 2.57320 81 (A)--V 1.48809 2.51400 82 (A)--V 1.51243 2.53553 83 (A)--V 1.60973 2.74409 84 (A)--V 1.64383 2.75113 85 (A)--V 1.68254 2.84485 86 (A)--V 1.73251 2.90251 87 (A)--V 1.73295 2.81040 88 (A)--V 1.80628 3.16740 89 (A)--V 1.87335 3.36037 90 (A)--V 1.88267 3.37302 91 (A)--V 1.93324 3.27734 92 (A)--V 1.93688 3.10071 93 (A)--V 1.97863 3.32306 94 (A)--V 2.09243 3.35974 95 (A)--V 2.10356 3.33144 96 (A)--V 2.10536 3.31854 97 (A)--V 2.12009 3.30081 98 (A)--V 2.13120 3.42253 99 (A)--V 2.24762 3.80767 100 (A)--V 2.25217 3.60394 101 (A)--V 2.25542 3.68046 102 (A)--V 2.27366 3.62620 103 (A)--V 2.27565 3.63706 104 (A)--V 2.30836 3.66931 105 (A)--V 2.35836 3.71601 106 (A)--V 2.36666 3.68472 107 (A)--V 2.49106 3.90593 108 (A)--V 2.58393 3.92504 109 (A)--V 2.69384 4.24537 110 (A)--V 2.71793 4.30739 111 (A)--V 2.74314 4.27355 112 (A)--V 2.76380 4.32945 113 (A)--V 4.13248 10.14204 114 (A)--V 4.25485 10.28305 115 (A)--V 4.31455 10.30878 116 (A)--V 4.31517 10.31196 117 (A)--V 4.44981 10.40136 118 (A)--V 4.67751 10.65633 Total kinetic energy from orbitals= 2.346366870480D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000002456 0.000004897 -0.000003890 2 1 0.000001992 0.000001407 -0.000000976 3 6 -0.000006196 0.000001016 0.000016970 4 1 -0.000000720 -0.000001002 -0.000005816 5 1 0.000003685 -0.000002869 -0.000002435 6 1 0.000000271 -0.000003882 0.000003631 7 1 -0.000001436 -0.000001562 -0.000001610 8 1 0.000007358 -0.000004496 -0.000001433 9 1 -0.000002829 -0.000002777 0.000004156 10 6 -0.000010004 0.000010882 -0.000021185 11 6 -0.000002550 0.000004531 0.000003446 12 6 0.000003160 -0.000005942 0.000025088 13 6 0.000010575 0.000003736 -0.000013785 14 1 0.000006244 -0.000002052 0.000000315 15 1 -0.000000792 0.000003012 0.000004200 16 1 0.000000825 -0.000005459 0.000005505 17 1 -0.000001491 0.000005368 -0.000001980 18 6 -0.000006497 -0.000003672 -0.000004129 19 1 -0.000000627 0.000000588 -0.000000792 20 1 0.000001490 -0.000001725 -0.000005280 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025088 RMS 0.000006529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021345 RMS 0.000003367 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00315 Eigenvalues --- 0.03064 0.04397 0.04673 0.04897 0.04922 Eigenvalues --- 0.05290 0.05324 0.05325 0.05395 0.05403 Eigenvalues --- 0.05446 0.05446 0.05523 0.09021 0.12696 Eigenvalues --- 0.14243 0.14514 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21978 Eigenvalues --- 0.27486 0.28358 0.28419 0.28421 0.29052 Eigenvalues --- 0.33721 0.33722 0.33970 0.33971 0.33986 Eigenvalues --- 0.33986 0.34011 0.34022 0.34022 0.34112 Eigenvalues --- 0.34161 0.34163 0.34167 0.341701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.38515046D-08. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00095891 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 0.00000 0.00000 0.00000 0.00000 2.07381 R2 2.07293 0.00000 0.00000 0.00001 0.00001 2.07294 R3 2.07056 0.00000 0.00000 0.00001 0.00001 2.07057 R4 2.91232 -0.00001 0.00000 -0.00004 -0.00004 2.91228 R5 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R6 2.07803 0.00000 0.00000 0.00001 0.00001 2.07803 R7 2.07044 0.00000 0.00000 0.00001 0.00001 2.07045 R8 2.07311 0.00001 0.00000 0.00002 0.00002 2.07312 R9 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R10 2.89895 -0.00002 0.00000 -0.00007 -0.00007 2.89888 R11 2.93277 0.00000 0.00000 0.00000 0.00000 2.93277 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R13 2.91363 0.00000 0.00000 0.00002 0.00002 2.91365 R14 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R15 2.07049 0.00000 0.00000 0.00001 0.00001 2.07049 R16 2.91228 -0.00001 0.00000 -0.00002 -0.00002 2.91225 R17 2.07058 0.00000 0.00000 0.00001 0.00001 2.07059 R18 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 R19 2.07292 0.00000 0.00000 0.00001 0.00001 2.07293 A1 1.87889 0.00000 0.00000 0.00003 0.00003 1.87891 A2 1.88204 0.00000 0.00000 -0.00003 -0.00003 1.88202 A3 1.93998 0.00000 0.00000 0.00000 0.00000 1.93998 A4 1.87473 0.00000 0.00000 -0.00001 -0.00001 1.87472 A5 1.93270 0.00000 0.00000 -0.00003 -0.00003 1.93267 A6 1.95241 0.00001 0.00000 0.00004 0.00004 1.95244 A7 1.89676 0.00001 0.00000 0.00006 0.00006 1.89682 A8 1.88600 0.00000 0.00000 -0.00001 -0.00001 1.88599 A9 1.84767 0.00000 0.00000 -0.00002 -0.00002 1.84766 A10 2.04127 0.00000 0.00000 0.00000 0.00000 2.04127 A11 1.89690 0.00000 0.00000 -0.00001 -0.00001 1.89689 A12 1.88589 0.00000 0.00000 -0.00002 -0.00002 1.88587 A13 1.88006 0.00000 0.00000 -0.00002 -0.00002 1.88004 A14 1.94097 0.00000 0.00000 -0.00001 -0.00001 1.94096 A15 1.87959 0.00000 0.00000 0.00002 0.00002 1.87961 A16 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A17 1.88006 0.00000 0.00000 -0.00002 -0.00002 1.88004 A18 1.94086 0.00000 0.00000 0.00002 0.00002 1.94088 A19 1.87210 0.00000 0.00000 0.00000 0.00000 1.87211 A20 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A21 1.88059 0.00000 0.00000 0.00000 0.00000 1.88060 A22 1.92413 0.00000 0.00000 0.00000 0.00000 1.92413 A23 1.87211 0.00000 0.00000 0.00001 0.00001 1.87212 A24 1.95551 0.00000 0.00000 -0.00001 -0.00001 1.95550 A25 1.93463 0.00000 0.00000 0.00000 0.00000 1.93463 A26 1.89939 0.00000 0.00000 -0.00004 -0.00004 1.89936 A27 1.91134 0.00000 0.00000 0.00002 0.00002 1.91136 A28 1.88398 0.00000 0.00000 -0.00002 -0.00002 1.88396 A29 1.93444 0.00000 0.00000 0.00002 0.00002 1.93446 A30 1.89923 0.00000 0.00000 0.00001 0.00001 1.89924 A31 1.95248 0.00000 0.00000 0.00002 0.00002 1.95250 A32 1.94002 0.00000 0.00000 -0.00001 -0.00001 1.94001 A33 1.93267 0.00000 0.00000 -0.00001 -0.00001 1.93266 A34 1.88196 0.00000 0.00000 -0.00001 -0.00001 1.88195 A35 1.87468 0.00000 0.00000 0.00000 0.00000 1.87469 A36 1.87892 0.00000 0.00000 0.00002 0.00002 1.87894 D1 -0.98292 0.00000 0.00000 0.00072 0.00072 -0.98220 D2 1.08640 0.00000 0.00000 0.00068 0.00068 1.08708 D3 -3.12262 0.00000 0.00000 0.00068 0.00068 -3.12195 D4 -3.07057 0.00000 0.00000 0.00070 0.00070 -3.06987 D5 -1.00125 0.00000 0.00000 0.00066 0.00066 -1.00058 D6 1.07291 0.00000 0.00000 0.00066 0.00066 1.07357 D7 1.12200 0.00000 0.00000 0.00071 0.00071 1.12271 D8 -3.09186 0.00000 0.00000 0.00067 0.00067 -3.09119 D9 -1.01770 0.00000 0.00000 0.00067 0.00067 -1.01703 D10 -1.08024 0.00000 0.00000 -0.00041 -0.00041 -1.08065 D11 1.00324 0.00000 0.00000 -0.00041 -0.00041 1.00283 D12 3.08681 0.00000 0.00000 -0.00041 -0.00041 3.08640 D13 1.05985 0.00000 0.00000 -0.00037 -0.00037 1.05947 D14 -3.13986 0.00000 0.00000 -0.00037 -0.00037 -3.14023 D15 -1.05629 0.00000 0.00000 -0.00037 -0.00037 -1.05666 D16 -3.08328 0.00000 0.00000 -0.00042 -0.00042 -3.08370 D17 -0.99981 0.00000 0.00000 -0.00041 -0.00041 -1.00022 D18 1.08376 0.00000 0.00000 -0.00041 -0.00041 1.08335 D19 1.08434 0.00000 0.00000 -0.00158 -0.00158 1.08276 D20 -0.99429 0.00000 0.00000 -0.00152 -0.00152 -0.99582 D21 -3.07262 0.00000 0.00000 -0.00153 -0.00153 -3.07415 D22 -1.06130 -0.00001 0.00000 -0.00165 -0.00165 -1.06295 D23 -3.13993 0.00000 0.00000 -0.00160 -0.00160 -3.14153 D24 1.06493 0.00000 0.00000 -0.00161 -0.00161 1.06332 D25 3.07616 -0.00001 0.00000 -0.00162 -0.00162 3.07454 D26 0.99753 0.00000 0.00000 -0.00156 -0.00156 0.99596 D27 -1.08080 0.00000 0.00000 -0.00157 -0.00157 -1.08237 D28 -1.05308 0.00000 0.00000 -0.00003 -0.00003 -1.05311 D29 1.04781 0.00000 0.00000 -0.00006 -0.00006 1.04775 D30 -3.13481 0.00000 0.00000 -0.00004 -0.00004 -3.13485 D31 1.04124 0.00000 0.00000 -0.00005 -0.00005 1.04119 D32 -3.14106 0.00000 0.00000 -0.00008 -0.00008 -3.14114 D33 -1.04049 0.00000 0.00000 -0.00006 -0.00006 -1.04055 D34 3.13548 0.00000 0.00000 -0.00006 -0.00006 3.13542 D35 -1.04682 0.00000 0.00000 -0.00009 -0.00009 -1.04691 D36 1.05375 0.00000 0.00000 -0.00007 -0.00007 1.05368 D37 1.01716 0.00000 0.00000 0.00039 0.00039 1.01755 D38 3.12205 0.00000 0.00000 0.00037 0.00037 3.12242 D39 -1.07343 0.00000 0.00000 0.00038 0.00038 -1.07305 D40 -1.12265 0.00000 0.00000 0.00035 0.00035 -1.12230 D41 0.98224 0.00000 0.00000 0.00034 0.00034 0.98258 D42 3.06994 0.00000 0.00000 0.00035 0.00035 3.07029 D43 3.09142 0.00000 0.00000 0.00036 0.00036 3.09178 D44 -1.08687 0.00000 0.00000 0.00034 0.00034 -1.08653 D45 1.00083 0.00000 0.00000 0.00035 0.00035 1.00118 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.000959 0.001200 YES Predicted change in Energy=-3.692575D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622459 -1.902967 -0.995308 2 1 0 1.148822 -1.900869 -0.977464 3 6 0 0.262863 -1.254532 -1.002483 4 1 0 0.276647 -0.716064 -1.956639 5 1 0 -0.555547 -1.786944 1.581804 6 1 0 -1.895972 -0.134653 0.339277 7 1 0 -1.388856 0.891954 -1.916159 8 1 0 1.215272 -1.737111 1.537918 9 1 0 -2.250858 2.005017 -0.851814 10 6 0 -1.045743 0.553212 0.224486 11 6 0 0.310400 -1.117980 1.500485 12 6 0 -1.308171 1.461413 -0.983622 13 6 0 0.256263 -0.291040 0.200294 14 1 0 0.313772 -0.467895 2.384437 15 1 0 -0.517715 2.208526 -1.115791 16 1 0 -1.034251 1.171282 1.133917 17 1 0 1.536327 1.194516 -0.793757 18 6 0 1.498505 0.618858 0.137784 19 1 0 1.510675 1.330394 0.973165 20 1 0 2.418615 0.024255 0.193792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.771372 0.000000 3 C 1.097412 1.096950 0.000000 4 H 1.772367 1.767269 1.095697 0.000000 5 H 2.580590 3.076964 2.762571 3.789447 0.000000 6 H 2.555364 3.758204 2.777592 3.213960 2.463875 7 H 3.040874 3.888551 2.858389 2.315440 4.484044 8 H 3.134007 2.521582 2.755649 3.759718 1.772064 9 H 4.236108 5.179726 4.118999 3.874687 4.814099 10 C 2.774866 3.504756 2.546731 2.849049 2.749352 11 C 2.777664 2.730586 2.507141 3.480572 1.097265 12 C 3.433568 4.164348 3.137653 2.863532 4.207099 13 C 2.190874 2.185252 1.541115 2.198504 2.192108 14 H 3.789279 3.748746 3.477443 4.348322 1.771956 15 H 4.114591 4.436621 3.551748 3.145037 4.821020 16 H 3.762204 4.319936 3.482999 3.851241 3.029994 17 H 3.780923 3.124951 2.768233 2.566983 4.348371 18 C 3.484535 2.777603 2.517262 2.767952 3.477385 19 H 4.345086 3.791696 3.484546 3.780815 3.789131 20 H 3.791606 2.586565 2.777343 3.124172 3.748688 6 7 8 9 10 6 H 0.000000 7 H 2.529443 0.000000 8 H 3.699250 5.062027 0.000000 9 H 2.474435 1.764875 5.632796 0.000000 10 C 1.099648 2.194272 3.476043 2.172202 0.000000 11 C 2.680189 4.312860 1.097050 4.674020 2.502035 12 C 2.154762 1.095636 4.791293 1.096147 1.534022 13 C 2.162381 2.930063 2.190903 3.558717 1.551956 14 H 3.029306 4.821126 1.772062 4.813101 2.748878 15 H 3.083392 1.769982 5.060975 1.764904 2.194361 16 H 1.754846 3.083299 3.698962 2.473535 1.099640 17 H 3.851121 3.147702 3.759550 3.873377 2.848714 18 C 3.482937 3.553888 2.755210 4.118066 2.546571 19 H 3.762103 4.116759 3.133017 4.234949 2.774852 20 H 4.319963 4.438653 2.521333 5.178870 3.504642 11 12 13 14 15 11 C 0.000000 12 C 3.929864 0.000000 13 C 1.541835 2.630628 0.000000 14 H 1.097265 4.206750 2.192045 0.000000 15 H 4.312345 1.095658 2.928985 4.483993 0.000000 16 H 2.680145 2.154804 2.162282 2.463304 2.530587 17 H 3.480528 2.863294 2.198540 3.789348 2.313225 18 C 2.507020 3.137655 1.541099 2.762620 2.857208 19 H 2.777276 3.433959 2.190873 2.580331 3.041253 20 H 2.730699 4.164212 2.185227 3.077580 3.886912 16 17 18 19 20 16 H 0.000000 17 H 3.213150 0.000000 18 C 2.777104 1.095710 0.000000 19 H 2.554957 1.772324 1.097403 0.000000 20 H 3.757897 1.767257 1.096947 1.771378 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445886 -0.296301 -2.170860 2 1 0 -1.491190 -1.418980 -1.285032 3 6 0 -0.529305 -0.892599 -1.253373 4 1 0 0.260663 -1.651609 -1.273524 5 1 0 -1.593549 1.631553 -0.895832 6 1 0 0.865703 1.481012 -0.886034 7 1 0 2.290646 -0.608869 -0.882216 8 1 0 -2.578350 0.460182 -0.002375 9 1 0 3.048429 0.720476 -0.002789 10 6 0 0.878666 0.823367 -0.004808 11 6 0 -1.617804 0.990142 -0.005891 12 6 0 2.193941 0.033904 -0.000224 13 6 0 -0.436460 -0.000639 -0.000049 14 1 0 -1.593069 1.642437 0.876090 15 1 0 2.289448 -0.600803 0.887747 16 1 0 0.865572 1.491107 0.868782 17 1 0 0.260916 -1.635938 1.293412 18 6 0 -0.529349 -0.877527 1.263844 19 1 0 -0.446450 -0.270263 2.174147 20 1 0 -1.491021 -1.403892 1.301489 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2614189 2.4692235 2.4605876 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8623653413 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083702134 A.U. after 6 cycles Convg = 0.5947D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001341 0.000001043 -0.000001071 2 1 0.000000478 0.000003254 -0.000004987 3 6 -0.000005410 0.000001258 0.000006321 4 1 -0.000006599 0.000004253 -0.000005903 5 1 0.000002188 -0.000001672 -0.000001521 6 1 0.000002374 -0.000002493 0.000006730 7 1 0.000001356 -0.000002414 -0.000004311 8 1 0.000002713 -0.000002042 -0.000003579 9 1 -0.000003884 -0.000002401 0.000001893 10 6 -0.000001762 0.000004906 -0.000001400 11 6 0.000000001 -0.000002733 0.000000368 12 6 -0.000001363 -0.000002789 0.000007159 13 6 0.000007970 0.000006876 -0.000002582 14 1 0.000004463 -0.000003440 -0.000000666 15 1 -0.000009506 -0.000000646 0.000005086 16 1 0.000001371 0.000000931 0.000002541 17 1 -0.000000060 -0.000002709 0.000001405 18 6 0.000003310 -0.000001648 -0.000004082 19 1 0.000000457 0.000001333 0.000000177 20 1 0.000000562 0.000001132 -0.000001578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009506 RMS 0.000003578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009561 RMS 0.000003135 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.40D+00 RLast= 5.43D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00200 0.00230 0.00230 0.00240 0.00506 Eigenvalues --- 0.03203 0.04380 0.04670 0.04922 0.04987 Eigenvalues --- 0.05290 0.05323 0.05341 0.05390 0.05407 Eigenvalues --- 0.05444 0.05448 0.05523 0.08991 0.12664 Eigenvalues --- 0.14500 0.14533 0.15920 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16050 0.21982 Eigenvalues --- 0.27485 0.28156 0.28375 0.28431 0.28835 Eigenvalues --- 0.33718 0.33725 0.33954 0.33971 0.33982 Eigenvalues --- 0.33987 0.33989 0.34021 0.34023 0.34111 Eigenvalues --- 0.34131 0.34164 0.34166 0.343081000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.48217418D-08. Quartic linear search produced a step of -0.13595. Iteration 1 RMS(Cart)= 0.00040296 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07381 0.00000 0.00000 -0.00001 -0.00001 2.07380 R2 2.07294 0.00000 0.00000 0.00000 0.00000 2.07294 R3 2.07057 0.00001 0.00000 0.00002 0.00002 2.07059 R4 2.91228 0.00000 0.00001 -0.00003 -0.00002 2.91226 R5 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07045 0.00001 0.00000 0.00002 0.00002 2.07047 R8 2.07312 0.00000 0.00000 0.00001 0.00001 2.07313 R9 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R10 2.89888 0.00000 0.00001 -0.00005 -0.00004 2.89885 R11 2.93277 0.00000 0.00000 0.00000 0.00000 2.93278 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R13 2.91365 0.00000 0.00000 0.00002 0.00002 2.91366 R14 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R15 2.07049 -0.00001 0.00000 -0.00001 -0.00001 2.07048 R16 2.91225 0.00000 0.00000 -0.00001 -0.00001 2.91225 R17 2.07059 0.00000 0.00000 -0.00001 -0.00001 2.07058 R18 2.07379 0.00000 0.00000 0.00001 0.00000 2.07380 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 A1 1.87891 0.00000 0.00000 0.00002 0.00002 1.87893 A2 1.88202 0.00000 0.00000 -0.00004 -0.00003 1.88199 A3 1.93998 0.00000 0.00000 0.00000 0.00000 1.93998 A4 1.87472 0.00000 0.00000 0.00000 0.00000 1.87472 A5 1.93267 0.00000 0.00000 0.00000 0.00001 1.93268 A6 1.95244 0.00000 -0.00001 0.00001 0.00001 1.95245 A7 1.89682 0.00000 -0.00001 0.00000 -0.00001 1.89681 A8 1.88599 0.00000 0.00000 -0.00008 -0.00008 1.88591 A9 1.84766 0.00000 0.00000 -0.00001 -0.00001 1.84765 A10 2.04127 0.00000 0.00000 -0.00001 -0.00001 2.04126 A11 1.89689 0.00000 0.00000 0.00005 0.00005 1.89694 A12 1.88587 0.00000 0.00000 0.00006 0.00006 1.88593 A13 1.88004 0.00000 0.00000 -0.00002 -0.00001 1.88003 A14 1.94096 0.00000 0.00000 -0.00002 -0.00002 1.94094 A15 1.87961 0.00000 0.00000 0.00001 0.00001 1.87962 A16 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A17 1.88004 0.00000 0.00000 -0.00001 0.00000 1.88004 A18 1.94088 0.00000 0.00000 0.00003 0.00003 1.94090 A19 1.87211 0.00000 0.00000 0.00001 0.00001 1.87211 A20 1.95540 0.00000 0.00000 0.00000 0.00000 1.95540 A21 1.88060 0.00000 0.00000 -0.00001 -0.00001 1.88059 A22 1.92413 0.00000 0.00000 0.00001 0.00001 1.92414 A23 1.87212 0.00000 0.00000 0.00000 -0.00001 1.87212 A24 1.95550 0.00000 0.00000 -0.00001 -0.00001 1.95549 A25 1.93463 -0.00001 0.00000 -0.00009 -0.00009 1.93454 A26 1.89936 0.00000 0.00000 -0.00004 -0.00003 1.89932 A27 1.91136 0.00000 0.00000 0.00002 0.00002 1.91138 A28 1.88396 0.00000 0.00000 -0.00001 -0.00001 1.88396 A29 1.93446 0.00001 0.00000 0.00010 0.00010 1.93456 A30 1.89924 0.00000 0.00000 0.00002 0.00002 1.89925 A31 1.95250 0.00000 0.00000 0.00002 0.00001 1.95251 A32 1.94001 0.00000 0.00000 0.00000 0.00000 1.94001 A33 1.93266 0.00000 0.00000 -0.00001 -0.00001 1.93265 A34 1.88195 0.00000 0.00000 0.00000 0.00001 1.88195 A35 1.87469 0.00000 0.00000 0.00000 0.00000 1.87468 A36 1.87894 0.00000 0.00000 0.00000 0.00000 1.87894 D1 -0.98220 0.00000 -0.00010 0.00009 -0.00001 -0.98221 D2 1.08708 0.00000 -0.00009 0.00000 -0.00009 1.08699 D3 -3.12195 0.00000 -0.00009 0.00002 -0.00008 -3.12202 D4 -3.06987 0.00000 -0.00010 0.00006 -0.00003 -3.06990 D5 -1.00058 0.00000 -0.00009 -0.00003 -0.00012 -1.00070 D6 1.07357 0.00000 -0.00009 -0.00001 -0.00010 1.07347 D7 1.12271 0.00000 -0.00010 0.00006 -0.00004 1.12267 D8 -3.09119 0.00000 -0.00009 -0.00003 -0.00013 -3.09132 D9 -1.01703 0.00000 -0.00009 -0.00002 -0.00011 -1.01715 D10 -1.08065 0.00000 0.00006 -0.00101 -0.00095 -1.08160 D11 1.00283 0.00000 0.00006 -0.00099 -0.00094 1.00190 D12 3.08640 0.00000 0.00006 -0.00100 -0.00094 3.08546 D13 1.05947 -0.00001 0.00005 -0.00113 -0.00108 1.05840 D14 -3.14023 -0.00001 0.00005 -0.00111 -0.00106 -3.14129 D15 -1.05666 -0.00001 0.00005 -0.00112 -0.00107 -1.05773 D16 -3.08370 0.00000 0.00006 -0.00102 -0.00096 -3.08466 D17 -1.00022 0.00000 0.00006 -0.00100 -0.00095 -1.00116 D18 1.08335 0.00000 0.00006 -0.00101 -0.00095 1.08240 D19 1.08276 0.00000 0.00021 -0.00044 -0.00022 1.08254 D20 -0.99582 0.00000 0.00021 -0.00033 -0.00012 -0.99594 D21 -3.07415 0.00000 0.00021 -0.00041 -0.00020 -3.07435 D22 -1.06295 0.00000 0.00022 -0.00036 -0.00013 -1.06308 D23 -3.14153 0.00001 0.00022 -0.00025 -0.00004 -3.14157 D24 1.06332 0.00000 0.00022 -0.00033 -0.00011 1.06321 D25 3.07454 0.00000 0.00022 -0.00047 -0.00025 3.07430 D26 0.99596 0.00000 0.00021 -0.00036 -0.00015 0.99582 D27 -1.08237 0.00000 0.00021 -0.00043 -0.00022 -1.08259 D28 -1.05311 0.00000 0.00000 -0.00019 -0.00018 -1.05329 D29 1.04775 -0.00001 0.00001 -0.00033 -0.00032 1.04743 D30 -3.13485 0.00000 0.00001 -0.00020 -0.00020 -3.13505 D31 1.04119 0.00000 0.00001 -0.00022 -0.00021 1.04097 D32 -3.14114 -0.00001 0.00001 -0.00036 -0.00035 -3.14149 D33 -1.04055 0.00000 0.00001 -0.00024 -0.00023 -1.04078 D34 3.13542 0.00000 0.00001 -0.00021 -0.00020 3.13522 D35 -1.04691 -0.00001 0.00001 -0.00035 -0.00034 -1.04724 D36 1.05368 0.00000 0.00001 -0.00022 -0.00021 1.05346 D37 1.01755 0.00000 -0.00005 -0.00007 -0.00013 1.01742 D38 3.12242 0.00000 -0.00005 -0.00006 -0.00011 3.12231 D39 -1.07305 0.00000 -0.00005 -0.00007 -0.00012 -1.07317 D40 -1.12230 0.00000 -0.00005 -0.00004 -0.00008 -1.12238 D41 0.98258 0.00000 -0.00005 -0.00002 -0.00007 0.98251 D42 3.07029 0.00000 -0.00005 -0.00003 -0.00008 3.07021 D43 3.09178 0.00000 -0.00005 -0.00009 -0.00014 3.09163 D44 -1.08653 0.00000 -0.00005 -0.00008 -0.00013 -1.08666 D45 1.00118 0.00000 -0.00005 -0.00009 -0.00014 1.00104 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002187 0.001800 NO RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.419918D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622607 -1.902931 -0.995123 2 1 0 1.148686 -1.900863 -0.977505 3 6 0 0.262728 -1.254520 -1.002425 4 1 0 0.276378 -0.716090 -1.956615 5 1 0 -0.555681 -1.786674 1.581951 6 1 0 -1.895901 -0.134729 0.339151 7 1 0 -1.387699 0.892123 -1.916305 8 1 0 1.215140 -1.737316 1.537785 9 1 0 -2.251367 2.004235 -0.852296 10 6 0 -1.045733 0.553236 0.224494 11 6 0 0.310429 -1.117933 1.500504 12 6 0 -1.308131 1.461457 -0.983582 13 6 0 0.256292 -0.290991 0.200306 14 1 0 0.314125 -0.467863 2.384464 15 1 0 -0.518228 2.209266 -1.115061 16 1 0 -1.034391 1.171218 1.133989 17 1 0 1.536487 1.194350 -0.793906 18 6 0 1.498596 0.618810 0.137700 19 1 0 1.510806 1.330445 0.973000 20 1 0 2.418659 0.024139 0.193798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.771382 0.000000 3 C 1.097410 1.096951 0.000000 4 H 1.772352 1.767276 1.095706 0.000000 5 H 2.580563 3.077128 2.762604 3.789449 0.000000 6 H 2.555015 3.757967 2.777308 3.213615 2.463668 7 H 3.040768 3.887849 2.857826 2.314547 4.483971 8 H 3.133747 2.521477 2.755513 3.759656 1.772059 9 H 4.235470 5.179366 4.118580 3.874169 4.813720 10 C 2.774753 3.504694 2.546642 2.848930 2.749185 11 C 2.777577 2.730601 2.507108 3.480562 1.097267 12 C 3.433538 4.164275 3.137593 2.863420 4.206957 13 C 2.190860 2.185245 1.541101 2.198505 2.192102 14 H 3.789261 3.748708 3.477426 4.348334 1.771963 15 H 4.115269 4.437418 3.552519 3.146001 4.821079 16 H 3.762058 4.319944 3.482958 3.851219 3.029679 17 H 3.780915 3.124810 2.768195 2.567011 4.348375 18 C 3.484533 2.777566 2.517265 2.768020 3.477394 19 H 4.345075 3.791695 3.484544 3.780842 3.789145 20 H 3.791626 2.586583 2.777401 3.124353 3.748694 6 7 8 9 10 6 H 0.000000 7 H 2.529778 0.000000 8 H 3.699133 5.061568 0.000000 9 H 2.474080 1.764888 5.632794 0.000000 10 C 1.099648 2.194266 3.476048 2.172194 0.000000 11 C 2.680172 4.312604 1.097054 4.674013 2.502036 12 C 2.154740 1.095648 4.791278 1.096146 1.534003 13 C 2.162321 2.929592 2.190913 3.558706 1.551958 14 H 3.029603 4.821035 1.772063 4.813484 2.749059 15 H 3.083347 1.769982 5.061390 1.764895 2.194335 16 H 1.754841 3.083345 3.699056 2.473919 1.099642 17 H 3.851176 3.146742 3.759617 3.873907 2.848864 18 C 3.482960 3.553074 2.755344 4.118460 2.546654 19 H 3.762200 4.116010 3.133299 4.235521 2.774925 20 H 4.319930 4.437825 2.521405 5.179212 3.504697 11 12 13 14 15 11 C 0.000000 12 C 3.929844 0.000000 13 C 1.541843 2.630605 0.000000 14 H 1.097264 4.206866 2.192070 0.000000 15 H 4.312552 1.095652 2.929395 4.484027 0.000000 16 H 2.680128 2.154827 2.162333 2.463487 2.530256 17 H 3.480545 2.863420 2.198543 3.789348 2.314097 18 C 2.507041 3.137682 1.541096 2.762567 2.857715 19 H 2.777358 3.433916 2.190871 2.580346 3.041266 20 H 2.730649 4.164261 2.185218 3.077360 3.887569 16 17 18 19 20 16 H 0.000000 17 H 3.213523 0.000000 18 C 2.777367 1.095706 0.000000 19 H 2.555249 1.772326 1.097406 0.000000 20 H 3.758099 1.767252 1.096949 1.771381 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445838 -0.285396 -2.172272 2 1 0 -1.491075 -1.412592 -1.292101 3 6 0 -0.529233 -0.886300 -1.257796 4 1 0 0.260804 -1.645140 -1.281776 5 1 0 -1.593349 1.636123 -0.887637 6 1 0 0.865676 1.485209 -0.878831 7 1 0 2.290155 -0.605390 -0.884557 8 1 0 -2.578351 0.460181 -0.000436 9 1 0 3.048425 0.720471 -0.000279 10 6 0 0.878671 0.823381 -0.000741 11 6 0 -1.617801 0.990154 -0.001003 12 6 0 2.193927 0.033908 0.000023 13 6 0 -0.436452 -0.000650 -0.000016 14 1 0 -1.593279 1.637906 0.884325 15 1 0 2.289893 -0.604297 0.885425 16 1 0 0.865566 1.486970 0.876009 17 1 0 0.260763 -1.642484 1.285234 18 6 0 -0.529412 -0.883846 1.259468 19 1 0 -0.446444 -0.281153 2.172801 20 1 0 -1.491144 -1.410288 1.294481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2614302 2.4692369 2.4606089 Standard basis: 6-31G(d) (6D, 7F) There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083702203 A.U. after 7 cycles Convg = 0.2353D-08 -V/T = 2.0104 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001891 -0.000000367 -0.000001213 2 1 -0.000000578 0.000003348 -0.000004419 3 6 -0.000000152 0.000000395 -0.000000148 4 1 -0.000002962 -0.000000141 -0.000000773 5 1 0.000003025 -0.000000271 -0.000001314 6 1 0.000001657 -0.000000965 0.000006637 7 1 -0.000001966 0.000002703 0.000000987 8 1 0.000001943 0.000000744 -0.000003481 9 1 -0.000002850 -0.000000605 0.000003004 10 6 -0.000003199 -0.000008293 0.000002626 11 6 0.000002229 -0.000005077 -0.000002117 12 6 -0.000002047 0.000002578 -0.000000291 13 6 0.000001241 0.000001604 0.000001397 14 1 0.000003165 -0.000002526 -0.000000019 15 1 -0.000004764 -0.000000575 0.000004320 16 1 0.000002119 0.000002536 0.000000390 17 1 -0.000004281 -0.000000248 -0.000001694 18 6 0.000004691 0.000002509 -0.000003409 19 1 0.000000079 -0.000000231 0.000000957 20 1 0.000000760 0.000002881 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008293 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005813 RMS 0.000001526 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 4.89D+00 RLast= 3.15D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.00101 0.00230 0.00233 0.00241 0.00522 Eigenvalues --- 0.03473 0.04390 0.04671 0.04921 0.04954 Eigenvalues --- 0.05289 0.05323 0.05373 0.05394 0.05402 Eigenvalues --- 0.05443 0.05447 0.05546 0.09013 0.12581 Eigenvalues --- 0.14510 0.15009 0.15903 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16044 0.16673 0.21995 Eigenvalues --- 0.27478 0.28341 0.28406 0.28470 0.29432 Eigenvalues --- 0.33718 0.33726 0.33953 0.33971 0.33987 Eigenvalues --- 0.33989 0.34014 0.34021 0.34052 0.34112 Eigenvalues --- 0.34152 0.34165 0.34214 0.343781000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00. Quartic linear search produced a step of 0.01732. Iteration 1 RMS(Cart)= 0.00013376 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R2 2.07294 0.00000 0.00000 0.00000 0.00000 2.07293 R3 2.07059 0.00000 0.00000 0.00000 0.00000 2.07058 R4 2.91226 0.00000 0.00000 0.00001 0.00000 2.91226 R5 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R6 2.07803 0.00000 0.00000 0.00000 0.00000 2.07803 R7 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R8 2.07313 0.00000 0.00000 0.00000 0.00000 2.07313 R9 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R10 2.89885 0.00001 0.00000 0.00002 0.00002 2.89886 R11 2.93278 0.00000 0.00000 0.00001 0.00001 2.93278 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07802 R13 2.91366 0.00000 0.00000 0.00000 0.00000 2.91366 R14 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R15 2.07048 0.00000 0.00000 0.00000 0.00000 2.07048 R16 2.91225 0.00000 0.00000 0.00001 0.00001 2.91226 R17 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R18 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 A1 1.87893 0.00000 0.00000 -0.00001 0.00000 1.87893 A2 1.88199 0.00000 0.00000 0.00000 0.00000 1.88198 A3 1.93998 0.00000 0.00000 0.00001 0.00001 1.93999 A4 1.87472 0.00000 0.00000 -0.00001 -0.00001 1.87471 A5 1.93268 0.00000 0.00000 0.00000 0.00000 1.93268 A6 1.95245 0.00000 0.00000 0.00001 0.00001 1.95246 A7 1.89681 0.00000 0.00000 0.00004 0.00004 1.89686 A8 1.88591 0.00000 0.00000 0.00002 0.00002 1.88593 A9 1.84765 0.00000 0.00000 0.00000 0.00000 1.84765 A10 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A11 1.89694 0.00000 0.00000 -0.00005 -0.00005 1.89689 A12 1.88593 0.00000 0.00000 -0.00002 -0.00002 1.88591 A13 1.88003 0.00000 0.00000 0.00001 0.00001 1.88003 A14 1.94094 0.00000 0.00000 -0.00001 -0.00001 1.94093 A15 1.87962 0.00000 0.00000 0.00000 0.00000 1.87961 A16 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A17 1.88004 0.00000 0.00000 0.00000 0.00000 1.88004 A18 1.94090 0.00000 0.00000 0.00001 0.00001 1.94091 A19 1.87211 0.00000 0.00000 0.00000 0.00000 1.87211 A20 1.95540 0.00000 0.00000 0.00002 0.00002 1.95543 A21 1.88059 0.00000 0.00000 0.00000 0.00000 1.88058 A22 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A23 1.87212 0.00000 0.00000 -0.00001 -0.00001 1.87211 A24 1.95549 0.00000 0.00000 -0.00002 -0.00002 1.95547 A25 1.93454 0.00000 0.00000 0.00001 0.00001 1.93455 A26 1.89932 0.00000 0.00000 -0.00002 -0.00002 1.89931 A27 1.91138 0.00000 0.00000 0.00000 0.00000 1.91138 A28 1.88396 0.00000 0.00000 0.00000 0.00000 1.88396 A29 1.93456 0.00000 0.00000 -0.00002 -0.00001 1.93454 A30 1.89925 0.00000 0.00000 0.00002 0.00002 1.89927 A31 1.95251 0.00000 0.00000 -0.00002 -0.00002 1.95249 A32 1.94001 0.00000 0.00000 -0.00001 -0.00001 1.94000 A33 1.93265 0.00000 0.00000 0.00002 0.00002 1.93267 A34 1.88195 0.00000 0.00000 0.00001 0.00001 1.88196 A35 1.87468 0.00000 0.00000 0.00001 0.00001 1.87469 A36 1.87894 0.00000 0.00000 -0.00001 -0.00001 1.87893 D1 -0.98221 0.00000 0.00000 -0.00023 -0.00023 -0.98244 D2 1.08699 0.00000 0.00000 -0.00023 -0.00023 1.08676 D3 -3.12202 0.00000 0.00000 -0.00022 -0.00022 -3.12224 D4 -3.06990 0.00000 0.00000 -0.00022 -0.00023 -3.07013 D5 -1.00070 0.00000 0.00000 -0.00022 -0.00023 -1.00093 D6 1.07347 0.00000 0.00000 -0.00021 -0.00022 1.07325 D7 1.12267 0.00000 0.00000 -0.00022 -0.00022 1.12245 D8 -3.09132 0.00000 0.00000 -0.00022 -0.00022 -3.09154 D9 -1.01715 0.00000 0.00000 -0.00021 -0.00021 -1.01736 D10 -1.08160 0.00000 -0.00002 0.00005 0.00004 -1.08156 D11 1.00190 0.00000 -0.00002 0.00007 0.00006 1.00195 D12 3.08546 0.00000 -0.00002 0.00006 0.00004 3.08550 D13 1.05840 0.00000 -0.00002 0.00012 0.00010 1.05849 D14 -3.14129 0.00000 -0.00002 0.00014 0.00012 -3.14117 D15 -1.05773 0.00000 -0.00002 0.00012 0.00010 -1.05763 D16 -3.08466 0.00000 -0.00002 0.00006 0.00004 -3.08462 D17 -1.00116 0.00000 -0.00002 0.00007 0.00006 -1.00111 D18 1.08240 0.00000 -0.00002 0.00006 0.00004 1.08244 D19 1.08254 0.00000 0.00000 0.00024 0.00024 1.08277 D20 -0.99594 0.00000 0.00000 0.00025 0.00025 -0.99570 D21 -3.07435 0.00000 0.00000 0.00024 0.00023 -3.07412 D22 -1.06308 0.00000 0.00000 0.00017 0.00016 -1.06292 D23 -3.14157 0.00000 0.00000 0.00018 0.00017 -3.14139 D24 1.06321 0.00000 0.00000 0.00016 0.00016 1.06337 D25 3.07430 0.00000 0.00000 0.00024 0.00024 3.07453 D26 0.99582 0.00000 0.00000 0.00025 0.00025 0.99607 D27 -1.08259 0.00000 0.00000 0.00024 0.00024 -1.08236 D28 -1.05329 0.00000 0.00000 0.00003 0.00002 -1.05327 D29 1.04743 0.00000 -0.00001 0.00003 0.00003 1.04746 D30 -3.13505 0.00000 0.00000 0.00003 0.00002 -3.13502 D31 1.04097 0.00000 0.00000 0.00003 0.00002 1.04099 D32 -3.14149 0.00000 -0.00001 0.00003 0.00003 -3.14146 D33 -1.04078 0.00000 0.00000 0.00003 0.00002 -1.04076 D34 3.13522 0.00000 0.00000 0.00003 0.00003 3.13524 D35 -1.04724 0.00000 -0.00001 0.00004 0.00003 -1.04721 D36 1.05346 0.00000 0.00000 0.00003 0.00003 1.05349 D37 1.01742 0.00000 0.00000 0.00001 0.00001 1.01743 D38 3.12231 0.00000 0.00000 0.00000 0.00000 3.12231 D39 -1.07317 0.00000 0.00000 0.00000 0.00000 -1.07318 D40 -1.12238 0.00000 0.00000 0.00000 0.00000 -1.12238 D41 0.98251 0.00000 0.00000 -0.00001 -0.00001 0.98250 D42 3.07021 0.00000 0.00000 -0.00001 -0.00001 3.07020 D43 3.09163 0.00000 0.00000 0.00000 -0.00001 3.09163 D44 -1.08666 0.00000 0.00000 -0.00001 -0.00001 -1.08667 D45 1.00104 0.00000 0.00000 -0.00001 -0.00001 1.00102 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-1.877052D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.097 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0957 -DE/DX = 0.0 ! ! R4 R(3,13) 1.5411 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R6 R(6,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(7,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(8,11) 1.0971 -DE/DX = 0.0 ! ! R9 R(9,12) 1.0961 -DE/DX = 0.0 ! ! R10 R(10,12) 1.534 -DE/DX = 0.0 ! ! R11 R(10,13) 1.552 -DE/DX = 0.0 ! ! R12 R(10,16) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5418 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0973 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0957 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5411 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R19 R(18,20) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,3,2) 107.6549 -DE/DX = 0.0 ! ! A2 A(1,3,4) 107.8298 -DE/DX = 0.0 ! ! A3 A(1,3,13) 111.1526 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.4134 -DE/DX = 0.0 ! ! A5 A(2,3,13) 110.7343 -DE/DX = 0.0 ! ! A6 A(4,3,13) 111.8672 -DE/DX = 0.0 ! ! A7 A(6,10,12) 108.6794 -DE/DX = 0.0 ! ! A8 A(6,10,13) 108.0545 -DE/DX = 0.0 ! ! A9 A(6,10,16) 105.8624 -DE/DX = 0.0 ! ! A10 A(12,10,13) 116.9555 -DE/DX = 0.0 ! ! A11 A(12,10,16) 108.6865 -DE/DX = 0.0 ! ! A12 A(13,10,16) 108.0558 -DE/DX = 0.0 ! ! A13 A(5,11,8) 107.7176 -DE/DX = 0.0 ! ! A14 A(5,11,13) 111.2079 -DE/DX = 0.0 ! ! A15 A(5,11,14) 107.6941 -DE/DX = 0.0 ! ! A16 A(8,11,13) 111.126 -DE/DX = 0.0 ! ! A17 A(8,11,14) 107.7181 -DE/DX = 0.0 ! ! A18 A(13,11,14) 111.2055 -DE/DX = 0.0 ! ! A19 A(7,12,9) 107.264 -DE/DX = 0.0 ! ! A20 A(7,12,10) 112.0363 -DE/DX = 0.0 ! ! A21 A(7,12,15) 107.7498 -DE/DX = 0.0 ! ! A22 A(9,12,10) 110.2453 -DE/DX = 0.0 ! ! A23 A(9,12,15) 107.2643 -DE/DX = 0.0 ! ! A24 A(10,12,15) 112.0415 -DE/DX = 0.0 ! ! A25 A(3,13,10) 110.8408 -DE/DX = 0.0 ! ! A26 A(3,13,11) 108.8232 -DE/DX = 0.0 ! ! A27 A(3,13,18) 109.5138 -DE/DX = 0.0 ! ! A28 A(10,13,11) 107.9428 -DE/DX = 0.0 ! ! A29 A(10,13,18) 110.8419 -DE/DX = 0.0 ! ! A30 A(11,13,18) 108.8192 -DE/DX = 0.0 ! ! A31 A(13,18,17) 111.8707 -DE/DX = 0.0 ! ! A32 A(13,18,19) 111.1541 -DE/DX = 0.0 ! ! A33 A(13,18,20) 110.7327 -DE/DX = 0.0 ! ! A34 A(17,18,19) 107.8278 -DE/DX = 0.0 ! ! A35 A(17,18,20) 107.4114 -DE/DX = 0.0 ! ! A36 A(19,18,20) 107.6552 -DE/DX = 0.0 ! ! D1 D(1,3,13,10) -56.2764 -DE/DX = 0.0 ! ! D2 D(1,3,13,11) 62.2801 -DE/DX = 0.0 ! ! D3 D(1,3,13,18) -178.8788 -DE/DX = 0.0 ! ! D4 D(2,3,13,10) -175.8924 -DE/DX = 0.0 ! ! D5 D(2,3,13,11) -57.3359 -DE/DX = 0.0 ! ! D6 D(2,3,13,18) 61.5052 -DE/DX = 0.0 ! ! D7 D(4,3,13,10) 64.3242 -DE/DX = 0.0 ! ! D8 D(4,3,13,11) -177.1193 -DE/DX = 0.0 ! ! D9 D(4,3,13,18) -58.2782 -DE/DX = 0.0 ! ! D10 D(6,10,12,7) -61.9713 -DE/DX = 0.0 ! ! D11 D(6,10,12,9) 57.4044 -DE/DX = 0.0 ! ! D12 D(6,10,12,15) 176.7839 -DE/DX = 0.0 ! ! D13 D(13,10,12,7) 60.6416 -DE/DX = 0.0 ! ! D14 D(13,10,12,9) -179.9828 -DE/DX = 0.0 ! ! D15 D(13,10,12,15) -60.6033 -DE/DX = 0.0 ! ! D16 D(16,10,12,7) -176.7381 -DE/DX = 0.0 ! ! D17 D(16,10,12,9) -57.3625 -DE/DX = 0.0 ! ! D18 D(16,10,12,15) 62.017 -DE/DX = 0.0 ! ! D19 D(6,10,13,3) 62.0248 -DE/DX = 0.0 ! ! D20 D(6,10,13,11) -57.0633 -DE/DX = 0.0 ! ! D21 D(6,10,13,18) -176.1473 -DE/DX = 0.0 ! ! D22 D(12,10,13,3) -60.9103 -DE/DX = 0.0 ! ! D23 D(12,10,13,11) -179.9984 -DE/DX = 0.0 ! ! D24 D(12,10,13,18) 60.9176 -DE/DX = 0.0 ! ! D25 D(16,10,13,3) 176.1442 -DE/DX = 0.0 ! ! D26 D(16,10,13,11) 57.056 -DE/DX = 0.0 ! ! D27 D(16,10,13,18) -62.028 -DE/DX = 0.0 ! ! D28 D(5,11,13,3) -60.3492 -DE/DX = 0.0 ! ! D29 D(5,11,13,10) 60.0134 -DE/DX = 0.0 ! ! D30 D(5,11,13,18) -179.6249 -DE/DX = 0.0 ! ! D31 D(8,11,13,3) 59.6432 -DE/DX = 0.0 ! ! D32 D(8,11,13,10) -179.9941 -DE/DX = 0.0 ! ! D33 D(8,11,13,18) -59.6325 -DE/DX = 0.0 ! ! D34 D(14,11,13,3) 179.6347 -DE/DX = 0.0 ! ! D35 D(14,11,13,10) -60.0026 -DE/DX = 0.0 ! ! D36 D(14,11,13,18) 60.359 -DE/DX = 0.0 ! ! D37 D(3,13,18,17) 58.2939 -DE/DX = 0.0 ! ! D38 D(3,13,18,19) 178.8953 -DE/DX = 0.0 ! ! D39 D(3,13,18,20) -61.4883 -DE/DX = 0.0 ! ! D40 D(10,13,18,17) -64.3079 -DE/DX = 0.0 ! ! D41 D(10,13,18,19) 56.2936 -DE/DX = 0.0 ! ! D42 D(10,13,18,20) 175.9099 -DE/DX = 0.0 ! ! D43 D(11,13,18,17) 177.1375 -DE/DX = 0.0 ! ! D44 D(11,13,18,19) -62.261 -DE/DX = 0.0 ! ! D45 D(11,13,18,20) 57.3553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622607 -1.902931 -0.995123 2 1 0 1.148686 -1.900863 -0.977505 3 6 0 0.262728 -1.254520 -1.002425 4 1 0 0.276378 -0.716090 -1.956615 5 1 0 -0.555681 -1.786674 1.581951 6 1 0 -1.895901 -0.134729 0.339151 7 1 0 -1.387699 0.892123 -1.916305 8 1 0 1.215140 -1.737316 1.537785 9 1 0 -2.251367 2.004235 -0.852296 10 6 0 -1.045733 0.553236 0.224494 11 6 0 0.310429 -1.117933 1.500504 12 6 0 -1.308131 1.461457 -0.983582 13 6 0 0.256292 -0.290991 0.200306 14 1 0 0.314125 -0.467863 2.384464 15 1 0 -0.518228 2.209266 -1.115061 16 1 0 -1.034391 1.171218 1.133989 17 1 0 1.536487 1.194350 -0.793906 18 6 0 1.498596 0.618810 0.137700 19 1 0 1.510806 1.330445 0.973000 20 1 0 2.418659 0.024139 0.193798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.771382 0.000000 3 C 1.097410 1.096951 0.000000 4 H 1.772352 1.767276 1.095706 0.000000 5 H 2.580563 3.077128 2.762604 3.789449 0.000000 6 H 2.555015 3.757967 2.777308 3.213615 2.463668 7 H 3.040768 3.887849 2.857826 2.314547 4.483971 8 H 3.133747 2.521477 2.755513 3.759656 1.772059 9 H 4.235470 5.179366 4.118580 3.874169 4.813720 10 C 2.774753 3.504694 2.546642 2.848930 2.749185 11 C 2.777577 2.730601 2.507108 3.480562 1.097267 12 C 3.433538 4.164275 3.137593 2.863420 4.206957 13 C 2.190860 2.185245 1.541101 2.198505 2.192102 14 H 3.789261 3.748708 3.477426 4.348334 1.771963 15 H 4.115269 4.437418 3.552519 3.146001 4.821079 16 H 3.762058 4.319944 3.482958 3.851219 3.029679 17 H 3.780915 3.124810 2.768195 2.567011 4.348375 18 C 3.484533 2.777566 2.517265 2.768020 3.477394 19 H 4.345075 3.791695 3.484544 3.780842 3.789145 20 H 3.791626 2.586583 2.777401 3.124353 3.748694 6 7 8 9 10 6 H 0.000000 7 H 2.529778 0.000000 8 H 3.699133 5.061568 0.000000 9 H 2.474080 1.764888 5.632794 0.000000 10 C 1.099648 2.194266 3.476048 2.172194 0.000000 11 C 2.680172 4.312604 1.097054 4.674013 2.502036 12 C 2.154740 1.095648 4.791278 1.096146 1.534003 13 C 2.162321 2.929592 2.190913 3.558706 1.551958 14 H 3.029603 4.821035 1.772063 4.813484 2.749059 15 H 3.083347 1.769982 5.061390 1.764895 2.194335 16 H 1.754841 3.083345 3.699056 2.473919 1.099642 17 H 3.851176 3.146742 3.759617 3.873907 2.848864 18 C 3.482960 3.553074 2.755344 4.118460 2.546654 19 H 3.762200 4.116010 3.133299 4.235521 2.774925 20 H 4.319930 4.437825 2.521405 5.179212 3.504697 11 12 13 14 15 11 C 0.000000 12 C 3.929844 0.000000 13 C 1.541843 2.630605 0.000000 14 H 1.097264 4.206866 2.192070 0.000000 15 H 4.312552 1.095652 2.929395 4.484027 0.000000 16 H 2.680128 2.154827 2.162333 2.463487 2.530256 17 H 3.480545 2.863420 2.198543 3.789348 2.314097 18 C 2.507041 3.137682 1.541096 2.762567 2.857715 19 H 2.777358 3.433916 2.190871 2.580346 3.041266 20 H 2.730649 4.164261 2.185218 3.077360 3.887569 16 17 18 19 20 16 H 0.000000 17 H 3.213523 0.000000 18 C 2.777367 1.095706 0.000000 19 H 2.555249 1.772326 1.097406 0.000000 20 H 3.758099 1.767252 1.096949 1.771381 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445838 -0.285396 -2.172272 2 1 0 -1.491075 -1.412592 -1.292101 3 6 0 -0.529233 -0.886300 -1.257796 4 1 0 0.260804 -1.645140 -1.281776 5 1 0 -1.593349 1.636123 -0.887637 6 1 0 0.865676 1.485209 -0.878831 7 1 0 2.290155 -0.605390 -0.884557 8 1 0 -2.578351 0.460181 -0.000436 9 1 0 3.048425 0.720471 -0.000279 10 6 0 0.878671 0.823381 -0.000741 11 6 0 -1.617801 0.990154 -0.001003 12 6 0 2.193927 0.033908 0.000023 13 6 0 -0.436452 -0.000650 -0.000016 14 1 0 -1.593279 1.637906 0.884325 15 1 0 2.289893 -0.604297 0.885425 16 1 0 0.865566 1.486970 0.876009 17 1 0 0.260763 -1.642484 1.285234 18 6 0 -0.529412 -0.883846 1.259468 19 1 0 -0.446444 -0.281153 2.172801 20 1 0 -1.491144 -1.410288 1.294481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2614302 2.4692369 2.4606089 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19076 -10.17436 -10.16951 -10.16702 -10.16701 Alpha occ. eigenvalues -- -10.16692 -0.81596 -0.73039 -0.67745 -0.67729 Alpha occ. eigenvalues -- -0.61748 -0.52181 -0.45194 -0.45089 -0.43037 Alpha occ. eigenvalues -- -0.41744 -0.39345 -0.37700 -0.37176 -0.35835 Alpha occ. eigenvalues -- -0.35235 -0.33907 -0.31105 -0.30913 -0.30319 Alpha virt. eigenvalues -- 0.07664 0.12428 0.13493 0.13723 0.14291 Alpha virt. eigenvalues -- 0.14612 0.16119 0.17672 0.17807 0.19650 Alpha virt. eigenvalues -- 0.20518 0.20861 0.22602 0.22712 0.24407 Alpha virt. eigenvalues -- 0.25057 0.25962 0.26372 0.27389 0.49448 Alpha virt. eigenvalues -- 0.50730 0.51525 0.51938 0.52582 0.58821 Alpha virt. eigenvalues -- 0.60663 0.62257 0.63821 0.69670 0.71234 Alpha virt. eigenvalues -- 0.71576 0.75122 0.76599 0.82122 0.86410 Alpha virt. eigenvalues -- 0.88204 0.89105 0.90619 0.90802 0.91109 Alpha virt. eigenvalues -- 0.91183 0.91725 0.93374 0.93885 0.95725 Alpha virt. eigenvalues -- 0.96237 0.96906 0.98223 1.00075 1.00116 Alpha virt. eigenvalues -- 1.02868 1.04085 1.29472 1.39602 1.40799 Alpha virt. eigenvalues -- 1.48808 1.51245 1.60973 1.64385 1.68254 Alpha virt. eigenvalues -- 1.73252 1.73295 1.80628 1.87338 1.88266 Alpha virt. eigenvalues -- 1.93326 1.93688 1.97866 2.09243 2.10357 Alpha virt. eigenvalues -- 2.10536 2.12008 2.13121 2.24763 2.25216 Alpha virt. eigenvalues -- 2.25542 2.27366 2.27566 2.30837 2.35838 Alpha virt. eigenvalues -- 2.36668 2.49107 2.58394 2.69386 2.71794 Alpha virt. eigenvalues -- 2.74315 2.76382 4.13250 4.25486 4.31455 Alpha virt. eigenvalues -- 4.31517 4.44981 4.67752 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19076 -10.17436 -10.16951 -10.16702 -10.16701 1 1 H 1S -0.00020 -0.00011 0.00006 -0.00003 -0.00001 2 2S -0.00017 -0.00033 -0.00007 0.00191 0.00196 3 2 H 1S -0.00018 0.00000 0.00001 0.00004 -0.00008 4 2S -0.00013 0.00044 -0.00002 0.00240 0.00137 5 3 C 1S 0.00421 -0.00070 -0.00042 0.79568 0.59196 6 2S -0.00005 -0.00035 0.00002 0.04033 0.02966 7 2PX 0.00000 -0.00012 -0.00006 -0.00002 -0.00001 8 2PY 0.00004 -0.00011 0.00001 -0.00002 0.00007 9 2PZ 0.00007 -0.00004 -0.00004 0.00010 -0.00008 10 3S 0.00579 0.00105 -0.00019 -0.01410 -0.00931 11 3PX 0.00018 0.00068 -0.00011 0.00006 -0.00002 12 3PY 0.00151 0.00042 -0.00010 -0.00012 -0.00063 13 3PZ 0.00204 0.00004 -0.00009 -0.00096 0.00014 14 4XX -0.00011 -0.00008 -0.00002 -0.00718 -0.00549 15 4YY -0.00021 -0.00009 0.00000 -0.00723 -0.00548 16 4ZZ -0.00032 -0.00009 -0.00003 -0.00732 -0.00546 17 4XY -0.00001 0.00006 -0.00004 -0.00001 0.00000 18 4XZ -0.00001 0.00000 -0.00004 -0.00001 -0.00001 19 4YZ -0.00017 0.00003 0.00002 -0.00005 -0.00006 20 4 H 1S -0.00021 -0.00006 -0.00001 0.00001 -0.00010 21 2S -0.00009 -0.00040 -0.00008 0.00239 0.00134 22 5 H 1S -0.00019 -0.00003 -0.00008 -0.00008 -0.00006 23 2S -0.00015 -0.00038 -0.00005 -0.00052 -0.00006 24 6 H 1S -0.00019 0.00007 -0.00013 -0.00008 -0.00004 25 2S -0.00014 0.00284 0.00005 -0.00055 0.00015 26 7 H 1S 0.00000 -0.00020 -0.00004 -0.00003 0.00004 27 2S -0.00033 -0.00001 0.00285 -0.00008 -0.00002 28 8 H 1S -0.00019 -0.00001 -0.00003 -0.00002 -0.00012 29 2S -0.00018 0.00025 0.00011 -0.00010 -0.00070 30 9 H 1S -0.00003 -0.00016 -0.00003 0.00000 0.00002 31 2S 0.00037 -0.00007 0.00265 0.00001 0.00004 32 10 C 1S 0.00572 0.99282 -0.02159 0.00011 0.00072 33 2S -0.00002 0.05018 -0.00128 -0.00006 -0.00038 34 2PX -0.00008 0.00003 -0.00016 0.00001 0.00004 35 2PY -0.00002 -0.00007 0.00015 0.00002 0.00016 36 2PZ 0.00000 0.00000 0.00000 0.00017 -0.00002 37 3S 0.00585 -0.01959 0.00439 0.00023 0.00159 38 3PX -0.00228 0.00001 0.00221 -0.00001 -0.00005 39 3PY -0.00143 0.00116 -0.00118 -0.00012 -0.00082 40 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00013 41 4XX -0.00033 -0.00895 -0.00013 -0.00002 -0.00013 42 4YY -0.00023 -0.00888 -0.00003 -0.00002 -0.00012 43 4ZZ -0.00015 -0.00876 0.00009 -0.00002 -0.00014 44 4XY -0.00014 -0.00002 0.00011 0.00001 0.00005 45 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00001 47 11 C 1S 0.00419 -0.00050 -0.00054 -0.00923 -0.06965 48 2S -0.00003 -0.00023 -0.00025 -0.00053 -0.00396 49 2PX 0.00008 -0.00009 -0.00001 0.00000 -0.00002 50 2PY -0.00006 -0.00002 -0.00004 0.00002 0.00012 51 2PZ 0.00000 0.00000 0.00000 0.00014 -0.00002 52 3S 0.00582 0.00059 0.00144 0.00039 0.00282 53 3PX 0.00191 0.00024 0.00071 0.00002 0.00014 54 3PY -0.00163 0.00036 -0.00024 -0.00011 -0.00079 55 3PZ 0.00000 0.00000 0.00000 -0.00089 0.00013 56 4XX -0.00028 0.00000 0.00000 0.00007 0.00051 57 4YY -0.00023 -0.00005 -0.00003 0.00007 0.00055 58 4ZZ -0.00010 -0.00010 -0.00006 0.00007 0.00053 59 4XY 0.00018 0.00004 -0.00005 -0.00001 -0.00007 60 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00001 62 12 C 1S -0.00015 0.02136 0.99270 0.00008 0.00057 63 2S -0.00015 0.00077 0.04999 0.00001 0.00009 64 2PX 0.00015 0.00005 0.00001 0.00001 0.00009 65 2PY 0.00003 -0.00008 -0.00003 0.00000 -0.00001 66 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00001 67 3S 0.00029 0.00477 -0.01753 -0.00010 -0.00067 68 3PX -0.00007 -0.00198 0.00095 0.00004 0.00028 69 3PY -0.00030 0.00101 -0.00040 -0.00001 -0.00006 70 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00001 71 4XX -0.00009 -0.00052 -0.00918 -0.00001 -0.00007 72 4YY -0.00002 -0.00045 -0.00910 0.00000 -0.00001 73 4ZZ -0.00012 -0.00029 -0.00906 0.00000 -0.00003 74 4XY 0.00004 0.00020 0.00007 0.00000 -0.00003 75 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00001 77 13 C 1S 0.99335 -0.00592 0.00021 -0.00085 -0.00582 78 2S 0.05058 -0.00041 -0.00009 -0.00003 -0.00024 79 2PX -0.00005 0.00001 -0.00018 0.00000 -0.00002 80 2PY -0.00001 -0.00001 0.00008 0.00001 0.00004 81 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00001 82 3S -0.02655 0.00355 -0.00012 0.00044 0.00301 83 3PX 0.00003 0.00166 0.00100 0.00000 0.00003 84 3PY -0.00012 0.00117 -0.00070 -0.00023 -0.00155 85 3PZ 0.00000 0.00000 0.00000 -0.00192 0.00028 86 4XX -0.00834 -0.00019 -0.00008 -0.00001 -0.00010 87 4YY -0.00832 -0.00017 -0.00005 -0.00003 -0.00018 88 4ZZ -0.00831 -0.00008 -0.00006 -0.00004 -0.00029 89 4XY -0.00001 -0.00013 0.00007 0.00000 -0.00001 90 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00002 92 14 H 1S -0.00019 -0.00003 -0.00008 0.00006 -0.00008 93 2S -0.00015 -0.00038 -0.00005 0.00048 -0.00020 94 15 H 1S 0.00000 -0.00020 -0.00004 0.00004 0.00003 95 2S -0.00033 -0.00001 0.00285 0.00007 -0.00005 96 16 H 1S -0.00019 0.00007 -0.00013 0.00006 -0.00006 97 2S -0.00014 0.00284 0.00005 0.00057 -0.00002 98 17 H 1S -0.00021 -0.00006 -0.00001 -0.00004 -0.00010 99 2S -0.00009 -0.00040 -0.00008 -0.00191 0.00197 100 18 C 1S 0.00421 -0.00070 -0.00042 -0.59402 0.79406 101 2S -0.00005 -0.00035 0.00002 -0.03021 0.03991 102 2PX 0.00000 -0.00012 -0.00006 0.00001 -0.00001 103 2PY 0.00004 -0.00011 0.00001 0.00004 0.00006 104 2PZ -0.00007 0.00004 0.00004 0.00012 0.00005 105 3S 0.00579 0.00105 -0.00019 0.01087 -0.01294 106 3PX 0.00018 0.00068 -0.00011 -0.00007 0.00000 107 3PY 0.00150 0.00042 -0.00010 -0.00006 -0.00064 108 3PZ -0.00205 -0.00005 0.00009 -0.00096 0.00014 109 4XX -0.00011 -0.00008 -0.00002 0.00532 -0.00731 110 4YY -0.00020 -0.00009 0.00000 0.00537 -0.00732 111 4ZZ -0.00032 -0.00009 -0.00003 0.00546 -0.00732 112 4XY -0.00001 0.00006 -0.00004 0.00001 -0.00001 113 4XZ 0.00001 0.00000 0.00004 0.00000 0.00001 114 4YZ 0.00017 -0.00003 -0.00002 -0.00004 0.00007 115 19 H 1S -0.00020 -0.00011 0.00006 0.00003 -0.00001 116 2S -0.00017 -0.00033 -0.00007 -0.00127 0.00242 117 20 H 1S -0.00018 0.00000 0.00001 -0.00006 -0.00006 118 2S -0.00013 0.00044 -0.00002 -0.00191 0.00200 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16692 -0.81596 -0.73039 -0.67745 -0.67729 1 1 H 1S -0.00010 0.03835 -0.02645 0.10570 -0.05183 2 2S -0.00022 0.00706 -0.00498 0.03045 -0.01327 3 2 H 1S -0.00010 0.03814 -0.03533 0.09553 -0.05962 4 2S -0.00020 0.00678 -0.00811 0.02609 -0.01629 5 3 C 1S 0.04890 -0.07575 0.04827 -0.14074 0.08646 6 2S 0.00213 0.14206 -0.09191 0.27097 -0.16637 7 2PX 0.00009 0.00358 0.01646 -0.00032 -0.01211 8 2PY -0.00011 0.02930 -0.00532 0.00131 0.02832 9 2PZ -0.00003 0.04105 -0.01530 -0.02853 -0.00172 10 3S 0.00029 0.10624 -0.08122 0.26090 -0.16098 11 3PX -0.00057 0.00103 0.00721 0.00014 -0.00503 12 3PY 0.00058 0.00370 0.00157 -0.00115 0.01225 13 3PZ 0.00003 0.00565 -0.00171 -0.01344 0.00010 14 4XX -0.00053 -0.00142 0.00065 0.00150 -0.00124 15 4YY -0.00051 0.00085 0.00007 0.00074 0.00179 16 4ZZ -0.00054 0.00325 -0.00094 -0.00371 0.00034 17 4XY -0.00005 0.00031 0.00064 -0.00017 -0.00004 18 4XZ -0.00001 0.00042 0.00116 -0.00047 -0.00066 19 4YZ 0.00004 0.00389 -0.00067 -0.00318 0.00274 20 4 H 1S 0.00000 0.03851 -0.02343 0.09553 -0.07092 21 2S 0.00053 0.00674 -0.00199 0.02534 -0.02103 22 5 H 1S -0.00002 0.03854 -0.03466 0.00967 0.10920 23 2S 0.00271 0.00691 -0.00749 0.00417 0.03067 24 6 H 1S -0.00009 0.04782 0.06653 0.01063 0.02497 25 2S 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0.01795 0.00011 0.01170 0.00646 105 3S 0.02774 -0.00345 0.00002 0.00924 0.01822 106 3PX 0.00020 0.00023 0.00401 0.00000 0.00018 107 3PY 0.01630 0.00494 0.00011 -0.00447 0.00927 108 3PZ 0.01004 0.01331 0.00010 0.01055 -0.00079 109 4XX -0.00037 -0.00082 -0.00001 -0.00038 -0.00068 110 4YY 0.00033 0.00016 0.00000 -0.00049 0.00031 111 4ZZ -0.00062 0.00134 0.00001 0.00087 -0.00030 112 4XY 0.00002 0.00000 0.00017 0.00000 0.00000 113 4XZ 0.00002 0.00001 0.00033 0.00000 0.00000 114 4YZ 0.00159 0.00064 0.00000 -0.00001 0.00015 115 19 H 1S -0.00045 -0.00166 0.00000 -0.00017 -0.00226 116 2S -0.00792 -0.00595 0.00000 -0.00010 -0.00959 117 20 H 1S -0.00015 -0.00164 -0.00008 -0.00081 -0.00142 118 2S -0.00226 -0.00530 -0.00229 -0.00390 -0.00384 86 87 88 89 90 86 4XX 0.00137 87 4YY -0.00001 0.00085 88 4ZZ -0.00020 -0.00001 0.00141 89 4XY 0.00000 0.00000 0.00000 0.00133 90 4XZ 0.00000 0.00000 0.00000 0.00000 0.00059 91 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 14 H 1S -0.00001 0.00003 0.00000 0.00002 0.00001 93 2S -0.00029 0.00022 0.00023 -0.00002 0.00005 94 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 95 2S -0.00004 0.00001 0.00001 0.00000 -0.00001 96 16 H 1S -0.00001 0.00002 0.00000 0.00003 0.00002 97 2S -0.00033 0.00023 0.00026 0.00003 0.00010 98 17 H 1S 0.00000 0.00003 -0.00001 0.00002 0.00001 99 2S 0.00016 0.00032 -0.00031 0.00013 0.00005 100 18 C 1S 0.00000 0.00000 -0.00005 0.00000 0.00000 101 2S -0.00027 0.00004 0.00110 0.00001 0.00002 102 2PX 0.00000 0.00000 0.00001 0.00042 0.00064 103 2PY -0.00031 -0.00035 0.00169 0.00000 0.00002 104 2PZ -0.00044 0.00033 -0.00040 0.00002 0.00002 105 3S -0.00139 0.00010 0.00235 0.00000 0.00001 106 3PX -0.00001 0.00000 0.00001 0.00023 0.00045 107 3PY -0.00060 -0.00060 0.00142 0.00000 0.00001 108 3PZ -0.00109 0.00054 -0.00005 0.00001 0.00000 109 4XX 0.00001 0.00001 -0.00003 0.00000 0.00000 110 4YY 0.00001 0.00000 -0.00007 0.00000 0.00000 111 4ZZ -0.00003 -0.00008 0.00009 0.00000 0.00000 112 4XY 0.00000 0.00000 0.00000 -0.00003 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0.00007 0.00030 -0.00013 0.00125 107 3PY -0.00005 -0.00063 -0.00171 0.00008 0.00037 108 3PZ 0.00027 0.00001 -0.00015 0.00004 0.00020 109 4XX 0.00000 0.00000 0.00000 0.00000 -0.00001 110 4YY 0.00001 0.00000 -0.00003 0.00000 -0.00001 111 4ZZ -0.00010 0.00000 0.00002 0.00000 0.00001 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00007 0.00000 -0.00001 0.00000 0.00000 115 19 H 1S -0.00001 0.00000 0.00029 0.00000 0.00005 116 2S -0.00007 0.00028 0.00338 0.00000 0.00024 117 20 H 1S 0.00002 0.00000 -0.00001 0.00000 -0.00001 118 2S -0.00001 -0.00001 -0.00013 0.00000 -0.00012 96 97 98 99 100 96 16 H 1S 0.21556 97 2S 0.11758 0.16970 98 17 H 1S 0.00000 -0.00001 0.21274 99 2S 0.00000 -0.00008 0.10938 0.14731 100 18 C 1S 0.00000 0.00001 -0.00169 -0.00058 2.05152 101 2S 0.00000 -0.00015 0.02738 0.01064 -0.01176 102 2PX 0.00000 -0.00003 0.05114 0.03213 0.00000 103 2PY -0.00001 -0.00025 0.04564 0.02945 0.00000 104 2PZ 0.00000 -0.00008 0.00000 0.00002 0.00000 105 3S -0.00046 -0.00263 0.03337 0.00562 -0.03435 106 3PX -0.00003 -0.00008 0.03325 0.03231 0.00000 107 3PY -0.00076 -0.00229 0.03050 0.03058 0.00000 108 3PZ 0.00000 -0.00019 0.00003 0.00006 0.00000 109 4XX 0.00000 0.00000 0.00139 0.00158 -0.00146 110 4YY 0.00000 -0.00003 0.00123 0.00172 -0.00141 111 4ZZ 0.00000 0.00002 -0.00095 -0.00249 -0.00134 112 4XY 0.00000 0.00000 0.00411 0.00091 0.00000 113 4XZ 0.00000 0.00000 0.00001 0.00000 0.00000 114 4YZ 0.00000 -0.00001 0.00001 0.00000 0.00000 115 19 H 1S 0.00000 0.00035 -0.00043 -0.00654 -0.00167 116 2S 0.00037 0.00399 -0.00647 -0.01781 -0.00060 117 20 H 1S 0.00000 0.00000 -0.00044 -0.00642 -0.00168 118 2S 0.00000 -0.00008 -0.00653 -0.01771 -0.00059 101 102 103 104 105 101 2S 0.29975 102 2PX 0.00000 0.40018 103 2PY 0.00000 0.00000 0.39643 104 2PZ 0.00000 0.00000 0.00000 0.39063 105 3S 0.23843 0.00000 0.00000 0.00000 0.32477 106 3PX 0.00000 0.10583 0.00000 0.00000 0.00000 107 3PY 0.00000 0.00000 0.10748 0.00000 0.00000 108 3PZ 0.00000 0.00000 0.00000 0.10782 0.00000 109 4XX 0.00007 0.00000 0.00000 0.00000 -0.00002 110 4YY -0.00100 0.00000 0.00000 0.00000 -0.00058 111 4ZZ -0.00229 0.00000 0.00000 0.00000 -0.00130 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.02718 0.00057 0.03011 0.06546 0.03318 116 2S 0.01076 0.00036 0.01887 0.04324 0.00461 117 20 H 1S 0.02729 0.07463 0.02160 0.00003 0.03321 118 2S 0.01085 0.04811 0.01433 0.00006 0.00546 106 107 108 109 110 106 3PX 0.08700 107 3PY 0.00000 0.09277 108 3PZ 0.00000 0.00000 0.09443 109 4XX 0.00000 0.00000 0.00000 0.00119 110 4YY 0.00000 0.00000 0.00000 0.00009 0.00046 111 4ZZ 0.00000 0.00000 0.00000 -0.00027 -0.00005 112 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 113 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 115 19 H 1S 0.00037 0.01917 0.04336 -0.00084 -0.00032 116 2S 0.00035 0.01811 0.04505 -0.00234 -0.00067 117 20 H 1S 0.04860 0.01414 0.00004 0.00404 -0.00031 118 2S 0.04836 0.01480 0.00011 0.00398 -0.00042 111 112 113 114 115 111 4ZZ 0.00145 112 4XY 0.00000 0.00160 113 4XZ 0.00000 0.00000 0.00020 114 4YZ 0.00000 0.00000 0.00000 0.00113 115 19 H 1S 0.00338 0.00002 0.00006 0.00347 0.21209 116 2S 0.00406 0.00000 0.00001 0.00074 0.11088 117 20 H 1S -0.00093 0.00297 0.00003 0.00000 -0.00042 118 2S -0.00246 0.00068 0.00001 0.00000 -0.00642 116 117 118 116 2S 0.15145 117 20 H 1S -0.00644 0.21212 118 2S -0.01767 0.11080 0.15107 Gross orbital populations: 1 1 1 H 1S 0.52725 2 2S 0.33689 3 2 H 1S 0.52725 4 2S 0.33601 5 3 C 1S 1.99195 6 2S 0.67760 7 2PX 0.71316 8 2PY 0.70770 9 2PZ 0.69887 10 3S 0.63999 11 3PX 0.34970 12 3PY 0.32909 13 3PZ 0.30884 14 4XX 0.00509 15 4YY -0.00084 16 4ZZ 0.00125 17 4XY 0.01155 18 4XZ 0.00162 19 4YZ 0.00903 20 4 H 1S 0.52828 21 2S 0.33060 22 5 H 1S 0.52745 23 2S 0.33622 24 6 H 1S 0.53208 25 2S 0.34321 26 7 H 1S 0.52781 27 2S 0.32704 28 8 H 1S 0.52746 29 2S 0.33672 30 9 H 1S 0.52694 31 2S 0.33147 32 10 C 1S 1.99215 33 2S 0.68078 34 2PX 0.68609 35 2PY 0.69293 36 2PZ 0.71492 37 3S 0.59756 38 3PX 0.23780 39 3PY 0.29429 40 3PZ 0.31853 41 4XX -0.00236 42 4YY -0.00316 43 4ZZ 0.00496 44 4XY 0.00855 45 4XZ 0.00313 46 4YZ 0.01428 47 11 C 1S 1.99198 48 2S 0.67878 49 2PX 0.70040 50 2PY 0.70445 51 2PZ 0.71249 52 3S 0.63957 53 3PX 0.31321 54 3PY 0.32282 55 3PZ 0.34903 56 4XX 0.00255 57 4YY -0.00180 58 4ZZ 0.00500 59 4XY 0.00836 60 4XZ 0.00121 61 4YZ 0.01255 62 12 C 1S 1.99188 63 2S 0.67606 64 2PX 0.69815 65 2PY 0.70939 66 2PZ 0.71476 67 3S 0.63603 68 3PX 0.30994 69 3PY 0.33368 70 3PZ 0.35660 71 4XX -0.00002 72 4YY -0.00091 73 4ZZ 0.00491 74 4XY 0.00966 75 4XZ 0.00209 76 4YZ 0.01176 77 13 C 1S 1.99262 78 2S 0.68238 79 2PX 0.68519 80 2PY 0.68464 81 2PZ 0.68329 82 3S 0.53476 83 3PX 0.20902 84 3PY 0.19752 85 3PZ 0.20496 86 4XX -0.00311 87 4YY -0.00616 88 4ZZ -0.00284 89 4XY 0.01248 90 4XZ 0.00565 91 4YZ 0.01266 92 14 H 1S 0.52745 93 2S 0.33622 94 15 H 1S 0.52781 95 2S 0.32704 96 16 H 1S 0.53208 97 2S 0.34321 98 17 H 1S 0.52829 99 2S 0.33060 100 18 C 1S 1.99195 101 2S 0.67760 102 2PX 0.71316 103 2PY 0.70773 104 2PZ 0.69884 105 3S 0.63998 106 3PX 0.34970 107 3PY 0.32919 108 3PZ 0.30873 109 4XX 0.00509 110 4YY -0.00083 111 4ZZ 0.00123 112 4XY 0.01154 113 4XZ 0.00163 114 4YZ 0.00905 115 19 H 1S 0.52725 116 2S 0.33689 117 20 H 1S 0.52725 118 2S 0.33601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585298 -0.030954 0.366070 -0.031242 0.003955 0.004710 2 H -0.030954 0.584783 0.366926 -0.031104 -0.000150 -0.000076 3 C 0.366070 0.366926 5.151248 0.367373 -0.004905 -0.006984 4 H -0.031242 -0.031104 0.367373 0.578807 -0.000049 -0.000085 5 H 0.003955 -0.000150 -0.004905 -0.000049 0.584624 0.005314 6 H 0.004710 -0.000076 -0.006984 -0.000085 0.005314 0.620425 7 H 0.000290 -0.000117 0.003352 0.002785 -0.000004 -0.004148 8 H -0.000137 0.004470 -0.004935 -0.000056 -0.030790 -0.000041 9 H -0.000031 0.000000 0.000089 -0.000062 -0.000003 -0.003288 10 C -0.004822 0.005485 -0.057414 -0.005664 -0.005346 0.367320 11 C -0.004581 -0.005824 -0.061883 0.005660 0.365861 -0.005449 12 C -0.000224 0.000086 -0.005525 0.001791 -0.000003 -0.040144 13 C -0.029651 -0.029193 0.387338 -0.028117 -0.029277 -0.035367 14 H -0.000066 -0.000025 0.005890 -0.000195 -0.030919 -0.000243 15 H 0.000053 -0.000021 -0.000430 0.000198 0.000002 0.005239 16 H -0.000035 -0.000184 0.006306 -0.000053 -0.000243 -0.037928 17 H -0.000032 -0.000185 -0.004846 0.003963 -0.000195 -0.000053 18 C 0.005798 -0.004415 -0.064468 -0.004848 0.005891 0.006306 19 H -0.000196 -0.000070 0.005799 -0.000032 -0.000066 -0.000035 20 H -0.000070 0.003829 -0.004417 -0.000185 -0.000025 -0.000184 7 8 9 10 11 12 1 H 0.000290 -0.000137 -0.000031 -0.004822 -0.004581 -0.000224 2 H -0.000117 0.004470 0.000000 0.005485 -0.005824 0.000086 3 C 0.003352 -0.004935 0.000089 -0.057414 -0.061883 -0.005525 4 H 0.002785 -0.000056 -0.000062 -0.005664 0.005660 0.001791 5 H -0.000004 -0.030790 -0.000003 -0.005346 0.365861 -0.000003 6 H -0.004148 -0.000041 -0.003288 0.367320 -0.005449 -0.040144 7 H 0.574115 0.000001 -0.031504 -0.033894 0.000061 0.377360 8 H 0.000001 0.586069 0.000002 0.005372 0.363983 -0.000163 9 H -0.031504 0.000002 0.579488 -0.026917 -0.000132 0.371491 10 C -0.033894 0.005372 -0.026917 5.019478 -0.057160 0.369561 11 C 0.000061 0.363983 -0.000132 -0.057160 5.152724 0.004653 12 C 0.377360 -0.000163 0.371491 0.369561 0.004653 5.078503 13 C -0.005641 -0.028115 0.004081 0.398785 0.388831 -0.036738 14 H 0.000002 -0.030789 -0.000003 -0.005349 0.365862 -0.000003 15 H -0.032852 0.000001 -0.031503 -0.033898 0.000061 0.377357 16 H 0.005239 -0.000041 -0.003295 0.367325 -0.005451 -0.040139 17 H 0.000197 -0.000056 -0.000062 -0.005665 0.005661 0.001788 18 C -0.000428 -0.004936 0.000089 -0.057413 -0.061889 -0.005530 19 H 0.000053 -0.000137 -0.000031 -0.004820 -0.004584 -0.000223 20 H -0.000021 0.004470 0.000000 0.005485 -0.005823 0.000086 13 14 15 16 17 18 1 H -0.029651 -0.000066 0.000053 -0.000035 -0.000032 0.005798 2 H -0.029193 -0.000025 -0.000021 -0.000184 -0.000185 -0.004415 3 C 0.387338 0.005890 -0.000430 0.006306 -0.004846 -0.064468 4 H -0.028117 -0.000195 0.000198 -0.000053 0.003963 -0.004848 5 H -0.029277 -0.030919 0.000002 -0.000243 -0.000195 0.005891 6 H -0.035367 -0.000243 0.005239 -0.037928 -0.000053 0.006306 7 H -0.005641 0.000002 -0.032852 0.005239 0.000197 -0.000428 8 H -0.028115 -0.030789 0.000001 -0.000041 -0.000056 -0.004936 9 H 0.004081 -0.000003 -0.031503 -0.003295 -0.000062 0.000089 10 C 0.398785 -0.005349 -0.033898 0.367325 -0.005665 -0.057413 11 C 0.388831 0.365862 0.000061 -0.005451 0.005661 -0.061889 12 C -0.036738 -0.000003 0.377357 -0.040139 0.001788 -0.005530 13 C 4.706031 -0.029278 -0.005643 -0.035367 -0.028115 0.387340 14 H -0.029278 0.584622 -0.000004 0.005316 -0.000049 -0.004906 15 H -0.005643 -0.000004 0.574112 -0.004139 0.002792 0.003351 16 H -0.035367 0.005316 -0.004139 0.620411 -0.000085 -0.006981 17 H -0.028115 -0.000049 0.002792 -0.000085 0.578813 0.367368 18 C 0.387340 -0.004906 0.003351 -0.006981 0.367368 5.151255 19 H -0.029649 0.003956 0.000289 0.004708 -0.031245 0.366072 20 H -0.029195 -0.000150 -0.000117 -0.000076 -0.031105 0.366926 19 20 1 H -0.000196 -0.000070 2 H -0.000070 0.003829 3 C 0.005799 -0.004417 4 H -0.000032 -0.000185 5 H -0.000066 -0.000025 6 H -0.000035 -0.000184 7 H 0.000053 -0.000021 8 H -0.000137 0.004470 9 H -0.000031 0.000000 10 C -0.004820 0.005485 11 C -0.004584 -0.005823 12 C -0.000223 0.000086 13 C -0.029649 -0.029195 14 H 0.003956 -0.000150 15 H 0.000289 -0.000117 16 H 0.004708 -0.000076 17 H -0.031245 -0.031105 18 C 0.366072 0.366926 19 H 0.585298 -0.030953 20 H -0.030953 0.584789 Mulliken atomic charges: 1 1 H 0.135866 2 H 0.136738 3 C -0.444583 4 H 0.141117 5 H 0.136330 6 H 0.124710 7 H 0.145153 8 H 0.135826 9 H 0.141590 10 C -0.240449 11 C -0.440580 12 C -0.453983 13 C 0.106938 14 H 0.136331 15 H 0.145151 16 H 0.124711 17 H 0.141111 18 C -0.444580 19 H 0.135867 20 H 0.136737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.030863 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008973 11 C -0.032093 12 C -0.022089 13 C 0.106938 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.030865 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 705.8269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0378 Y= 0.0168 Z= 0.0000 Tot= 0.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7839 YY= -41.6719 ZZ= -41.5875 XY= 0.2731 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1028 YY= 0.0092 ZZ= 0.0936 XY= 0.2731 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8845 YYY= -0.2550 ZZZ= -0.0060 XYY= 0.9008 XXY= -1.1192 XXZ= 0.0009 XZZ= 0.7151 YZZ= 1.9087 YYZ= 0.0046 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8371 YYYY= -243.1703 ZZZZ= -239.3563 XXXY= 8.8267 XXXZ= -0.0064 YYYX= -0.1474 YYYZ= 0.0036 ZZZX= 0.0044 ZZZY= -0.0021 XXYY= -122.0164 XXZZ= -123.9892 YYZZ= -79.4981 XXYZ= -0.0010 YYXZ= -0.0027 ZZXY= -2.1412 N-N= 2.648628931223D+02 E-N=-1.076649845050D+03 KE= 2.346367503270D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19076 15.89215 2 (A)--O -10.17436 15.88539 3 (A)--O -10.16951 15.88273 4 (A)--O -10.16702 15.88315 5 (A)--O -10.16701 15.88189 6 (A)--O -10.16692 15.88241 7 (A)--O -0.81596 1.30088 8 (A)--O -0.73039 1.34807 9 (A)--O -0.67745 1.31697 10 (A)--O -0.67729 1.31334 11 (A)--O -0.61748 1.32656 12 (A)--O -0.52181 1.31651 13 (A)--O -0.45194 0.91889 14 (A)--O -0.45089 0.91784 15 (A)--O -0.43037 1.00030 16 (A)--O -0.41744 0.93177 17 (A)--O -0.39345 1.00818 18 (A)--O -0.37700 1.04184 19 (A)--O -0.37176 1.04366 20 (A)--O -0.35835 1.06359 21 (A)--O -0.35235 1.15315 22 (A)--O -0.33907 1.10045 23 (A)--O -0.31105 1.26324 24 (A)--O -0.30913 1.34538 25 (A)--O -0.30319 1.30004 26 (A)--V 0.07664 0.88404 27 (A)--V 0.12428 0.98868 28 (A)--V 0.13493 0.90525 29 (A)--V 0.13723 0.93309 30 (A)--V 0.14291 1.02078 31 (A)--V 0.14612 1.03881 32 (A)--V 0.16119 1.02007 33 (A)--V 0.17672 0.93881 34 (A)--V 0.17807 0.95132 35 (A)--V 0.19650 1.03577 36 (A)--V 0.20518 1.00736 37 (A)--V 0.20861 1.24725 38 (A)--V 0.22602 1.03859 39 (A)--V 0.22712 1.66057 40 (A)--V 0.24407 1.14055 41 (A)--V 0.25057 1.36933 42 (A)--V 0.25962 1.48233 43 (A)--V 0.26372 1.29329 44 (A)--V 0.27389 1.30585 45 (A)--V 0.49448 1.75258 46 (A)--V 0.50730 1.63308 47 (A)--V 0.51525 1.74218 48 (A)--V 0.51938 1.72650 49 (A)--V 0.52582 1.81263 50 (A)--V 0.58821 2.07106 51 (A)--V 0.60663 1.74498 52 (A)--V 0.62257 2.81688 53 (A)--V 0.63821 2.38053 54 (A)--V 0.69670 2.28233 55 (A)--V 0.71234 2.04136 56 (A)--V 0.71576 2.18550 57 (A)--V 0.75122 2.64947 58 (A)--V 0.76599 2.54825 59 (A)--V 0.82122 2.44844 60 (A)--V 0.86410 2.62318 61 (A)--V 0.88204 2.64288 62 (A)--V 0.89105 2.52367 63 (A)--V 0.90619 2.54592 64 (A)--V 0.90802 2.47873 65 (A)--V 0.91109 2.59712 66 (A)--V 0.91183 1.99848 67 (A)--V 0.91725 2.46987 68 (A)--V 0.93374 2.38420 69 (A)--V 0.93885 2.37472 70 (A)--V 0.95725 2.43636 71 (A)--V 0.96237 2.53179 72 (A)--V 0.96906 2.41325 73 (A)--V 0.98223 2.64528 74 (A)--V 1.00075 2.58123 75 (A)--V 1.00116 2.48483 76 (A)--V 1.02868 2.66048 77 (A)--V 1.04085 2.32424 78 (A)--V 1.29472 2.32385 79 (A)--V 1.39602 2.55523 80 (A)--V 1.40799 2.57321 81 (A)--V 1.48808 2.51399 82 (A)--V 1.51245 2.53555 83 (A)--V 1.60973 2.74409 84 (A)--V 1.64385 2.75118 85 (A)--V 1.68254 2.84485 86 (A)--V 1.73252 2.90251 87 (A)--V 1.73295 2.81039 88 (A)--V 1.80628 3.16738 89 (A)--V 1.87338 3.36042 90 (A)--V 1.88266 3.37301 91 (A)--V 1.93326 3.27760 92 (A)--V 1.93688 3.10044 93 (A)--V 1.97866 3.32313 94 (A)--V 2.09243 3.35969 95 (A)--V 2.10357 3.33148 96 (A)--V 2.10536 3.31861 97 (A)--V 2.12008 3.30084 98 (A)--V 2.13121 3.42253 99 (A)--V 2.24763 3.80761 100 (A)--V 2.25216 3.60392 101 (A)--V 2.25542 3.68055 102 (A)--V 2.27366 3.62620 103 (A)--V 2.27566 3.63706 104 (A)--V 2.30837 3.66932 105 (A)--V 2.35838 3.71604 106 (A)--V 2.36668 3.68473 107 (A)--V 2.49107 3.90597 108 (A)--V 2.58394 3.92505 109 (A)--V 2.69386 4.24544 110 (A)--V 2.71794 4.30744 111 (A)--V 2.74315 4.27358 112 (A)--V 2.76382 4.32946 113 (A)--V 4.13250 10.14207 114 (A)--V 4.25486 10.28309 115 (A)--V 4.31455 10.30878 116 (A)--V 4.31517 10.31196 117 (A)--V 4.44981 10.40134 118 (A)--V 4.67752 10.65635 Total kinetic energy from orbitals= 2.346367503270D+02 1|1|UNPC-UNK|FOpt|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||# B3LYP/ 6-31G* OPT POP=FULL GFPRINT FREQ=RAMAN||2,2-Dimethylbutane(CH3(CH3)2CC H2CH3)||0,1|H,-0.6225969948,-1.9029238943,-0.9951094524|H,1.1486961645 ,-1.9008561987,-0.9774908832|C,0.2627384211,-1.2545136957,-1.002411331 7|H,0.2763883334,-0.7160833841,-1.956601618|H,-0.55567075,-1.786666909 5,1.5819644014|H,-1.8958906578,-0.1347226256,0.3391646906|H,-1.3876892 078,0.8921300418,-1.9162912435|H,1.2151502646,-1.7373096949,1.53779914 83|H,-2.2513565405,2.0042419522,-0.8522819844|C,-1.0457233101,0.553242 3757,0.2245075664|C,0.3104394528,-1.1179262638,1.5005182718|C,-1.30812 13047,1.4614636777,-0.983568079|C,0.2563024112,-0.2909838828,0.2003198 461|H,0.3141350987,-0.4678559012,2.3844775158|H,-0.5182175884,2.209272 5432,-1.1150470485|H,-1.0343807033,1.1712249502,1.1340031867|H,1.53649 69199,1.1943565251,-0.7938926468|C,1.4986061561,0.618816975,0.13771383 14|H,1.5108156374,1.3304519518,0.9730138556|H,2.4186690659,0.024145527 1,0.1938114486||Version=x86-Win32-G03RevB.04|State=1-A|HF=-237.0837022 |RMSD=2.353e-009|RMSF=2.680e-006|Dipole=-0.0129859,0.0096347,-0.001784 9|PG=C01 [X(C6H14)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 5 minutes 50.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 17:59:26 2010. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/6-31G(d) Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/40=1/2; 3/5=1,6=6,7=1,11=2,16=1,24=100,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,28=1/1; 7/10=1,25=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=1,6=6,7=1,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=101,13=10/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; ------------------------------------ 2,2-Dimethylbutane(CH3(CH3)2CCH2CH3) ------------------------------------ Redundant internal coordinates taken from checkpoint file: gxx.chk Charge = 0 Multiplicity = 1 H,0,-0.6225969948,-1.9029238943,-0.9951094524 H,0,1.1486961645,-1.9008561987,-0.9774908832 C,0,0.2627384211,-1.2545136957,-1.0024113317 H,0,0.2763883334,-0.7160833841,-1.956601618 H,0,-0.55567075,-1.7866669095,1.5819644014 H,0,-1.8958906578,-0.1347226256,0.3391646906 H,0,-1.3876892078,0.8921300418,-1.9162912435 H,0,1.2151502646,-1.7373096949,1.5377991483 H,0,-2.2513565405,2.0042419522,-0.8522819844 C,0,-1.0457233101,0.5532423757,0.2245075664 C,0,0.3104394528,-1.1179262638,1.5005182718 C,0,-1.3081213047,1.4614636777,-0.983568079 C,0,0.2563024112,-0.2909838828,0.2003198461 H,0,0.3141350987,-0.4678559012,2.3844775158 H,0,-0.5182175884,2.2092725432,-1.1150470485 H,0,-1.0343807033,1.1712249502,1.1340031867 H,0,1.5364969199,1.1943565251,-0.7938926468 C,0,1.4986061561,0.618816975,0.1377138314 H,0,1.5108156374,1.3304519518,0.9730138556 H,0,2.4186690659,0.0241455271,0.1938114486 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0974 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.097 calculate D2E/DX2 analytically ! ! R3 R(3,4) 1.0957 calculate D2E/DX2 analytically ! ! R4 R(3,13) 1.5411 calculate D2E/DX2 analytically ! ! R5 R(5,11) 1.0973 calculate D2E/DX2 analytically ! ! R6 R(6,10) 1.0996 calculate D2E/DX2 analytically ! ! R7 R(7,12) 1.0956 calculate D2E/DX2 analytically ! ! R8 R(8,11) 1.0971 calculate D2E/DX2 analytically ! ! R9 R(9,12) 1.0961 calculate D2E/DX2 analytically ! ! R10 R(10,12) 1.534 calculate D2E/DX2 analytically ! ! R11 R(10,13) 1.552 calculate D2E/DX2 analytically ! ! R12 R(10,16) 1.0996 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.5418 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0973 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0957 calculate D2E/DX2 analytically ! ! R16 R(13,18) 1.5411 calculate D2E/DX2 analytically ! ! R17 R(17,18) 1.0957 calculate D2E/DX2 analytically ! ! R18 R(18,19) 1.0974 calculate D2E/DX2 analytically ! ! R19 R(18,20) 1.0969 calculate D2E/DX2 analytically ! ! A1 A(1,3,2) 107.6549 calculate D2E/DX2 analytically ! ! A2 A(1,3,4) 107.8298 calculate D2E/DX2 analytically ! ! A3 A(1,3,13) 111.1526 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 107.4134 calculate D2E/DX2 analytically ! ! A5 A(2,3,13) 110.7343 calculate D2E/DX2 analytically ! ! A6 A(4,3,13) 111.8672 calculate D2E/DX2 analytically ! ! A7 A(6,10,12) 108.6794 calculate D2E/DX2 analytically ! ! A8 A(6,10,13) 108.0545 calculate D2E/DX2 analytically ! ! A9 A(6,10,16) 105.8624 calculate D2E/DX2 analytically ! ! A10 A(12,10,13) 116.9555 calculate D2E/DX2 analytically ! ! A11 A(12,10,16) 108.6865 calculate D2E/DX2 analytically ! ! A12 A(13,10,16) 108.0558 calculate D2E/DX2 analytically ! ! A13 A(5,11,8) 107.7176 calculate D2E/DX2 analytically ! ! A14 A(5,11,13) 111.2079 calculate D2E/DX2 analytically ! ! A15 A(5,11,14) 107.6941 calculate D2E/DX2 analytically ! ! A16 A(8,11,13) 111.126 calculate D2E/DX2 analytically ! ! A17 A(8,11,14) 107.7181 calculate D2E/DX2 analytically ! ! A18 A(13,11,14) 111.2055 calculate D2E/DX2 analytically ! ! A19 A(7,12,9) 107.264 calculate D2E/DX2 analytically ! ! A20 A(7,12,10) 112.0363 calculate D2E/DX2 analytically ! ! A21 A(7,12,15) 107.7498 calculate D2E/DX2 analytically ! ! A22 A(9,12,10) 110.2453 calculate D2E/DX2 analytically ! ! A23 A(9,12,15) 107.2643 calculate D2E/DX2 analytically ! ! A24 A(10,12,15) 112.0415 calculate D2E/DX2 analytically ! ! A25 A(3,13,10) 110.8408 calculate D2E/DX2 analytically ! ! A26 A(3,13,11) 108.8232 calculate D2E/DX2 analytically ! ! A27 A(3,13,18) 109.5138 calculate D2E/DX2 analytically ! ! A28 A(10,13,11) 107.9428 calculate D2E/DX2 analytically ! ! A29 A(10,13,18) 110.8419 calculate D2E/DX2 analytically ! ! A30 A(11,13,18) 108.8192 calculate D2E/DX2 analytically ! ! A31 A(13,18,17) 111.8707 calculate D2E/DX2 analytically ! ! A32 A(13,18,19) 111.1541 calculate D2E/DX2 analytically ! ! A33 A(13,18,20) 110.7327 calculate D2E/DX2 analytically ! ! A34 A(17,18,19) 107.8278 calculate D2E/DX2 analytically ! ! A35 A(17,18,20) 107.4114 calculate D2E/DX2 analytically ! ! A36 A(19,18,20) 107.6552 calculate D2E/DX2 analytically ! ! D1 D(1,3,13,10) -56.2764 calculate D2E/DX2 analytically ! ! D2 D(1,3,13,11) 62.2801 calculate D2E/DX2 analytically ! ! D3 D(1,3,13,18) -178.8788 calculate D2E/DX2 analytically ! ! D4 D(2,3,13,10) -175.8924 calculate D2E/DX2 analytically ! ! D5 D(2,3,13,11) -57.3359 calculate D2E/DX2 analytically ! ! D6 D(2,3,13,18) 61.5052 calculate D2E/DX2 analytically ! ! D7 D(4,3,13,10) 64.3242 calculate D2E/DX2 analytically ! ! D8 D(4,3,13,11) -177.1193 calculate D2E/DX2 analytically ! ! D9 D(4,3,13,18) -58.2782 calculate D2E/DX2 analytically ! ! D10 D(6,10,12,7) -61.9713 calculate D2E/DX2 analytically ! ! D11 D(6,10,12,9) 57.4044 calculate D2E/DX2 analytically ! ! D12 D(6,10,12,15) 176.7839 calculate D2E/DX2 analytically ! ! D13 D(13,10,12,7) 60.6416 calculate D2E/DX2 analytically ! ! D14 D(13,10,12,9) -179.9828 calculate D2E/DX2 analytically ! ! D15 D(13,10,12,15) -60.6033 calculate D2E/DX2 analytically ! ! D16 D(16,10,12,7) -176.7381 calculate D2E/DX2 analytically ! ! D17 D(16,10,12,9) -57.3625 calculate D2E/DX2 analytically ! ! D18 D(16,10,12,15) 62.017 calculate D2E/DX2 analytically ! ! D19 D(6,10,13,3) 62.0248 calculate D2E/DX2 analytically ! ! D20 D(6,10,13,11) -57.0633 calculate D2E/DX2 analytically ! ! D21 D(6,10,13,18) -176.1473 calculate D2E/DX2 analytically ! ! D22 D(12,10,13,3) -60.9103 calculate D2E/DX2 analytically ! ! D23 D(12,10,13,11) -179.9984 calculate D2E/DX2 analytically ! ! D24 D(12,10,13,18) 60.9176 calculate D2E/DX2 analytically ! ! D25 D(16,10,13,3) 176.1442 calculate D2E/DX2 analytically ! ! D26 D(16,10,13,11) 57.056 calculate D2E/DX2 analytically ! ! D27 D(16,10,13,18) -62.028 calculate D2E/DX2 analytically ! ! D28 D(5,11,13,3) -60.3492 calculate D2E/DX2 analytically ! ! D29 D(5,11,13,10) 60.0134 calculate D2E/DX2 analytically ! ! D30 D(5,11,13,18) -179.6249 calculate D2E/DX2 analytically ! ! D31 D(8,11,13,3) 59.6432 calculate D2E/DX2 analytically ! ! D32 D(8,11,13,10) -179.9941 calculate D2E/DX2 analytically ! ! D33 D(8,11,13,18) -59.6325 calculate D2E/DX2 analytically ! ! D34 D(14,11,13,3) 179.6347 calculate D2E/DX2 analytically ! ! D35 D(14,11,13,10) -60.0026 calculate D2E/DX2 analytically ! ! D36 D(14,11,13,18) 60.359 calculate D2E/DX2 analytically ! ! D37 D(3,13,18,17) 58.2939 calculate D2E/DX2 analytically ! ! D38 D(3,13,18,19) 178.8953 calculate D2E/DX2 analytically ! ! D39 D(3,13,18,20) -61.4883 calculate D2E/DX2 analytically ! ! D40 D(10,13,18,17) -64.3079 calculate D2E/DX2 analytically ! ! D41 D(10,13,18,19) 56.2936 calculate D2E/DX2 analytically ! ! D42 D(10,13,18,20) 175.9099 calculate D2E/DX2 analytically ! ! D43 D(11,13,18,17) 177.1375 calculate D2E/DX2 analytically ! ! D44 D(11,13,18,19) -62.261 calculate D2E/DX2 analytically ! ! D45 D(11,13,18,20) 57.3553 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.622597 -1.902924 -0.995109 2 1 0 1.148696 -1.900856 -0.977491 3 6 0 0.262738 -1.254514 -1.002411 4 1 0 0.276388 -0.716083 -1.956602 5 1 0 -0.555671 -1.786667 1.581964 6 1 0 -1.895891 -0.134723 0.339165 7 1 0 -1.387689 0.892130 -1.916291 8 1 0 1.215150 -1.737310 1.537799 9 1 0 -2.251357 2.004242 -0.852282 10 6 0 -1.045723 0.553242 0.224508 11 6 0 0.310439 -1.117926 1.500518 12 6 0 -1.308121 1.461464 -0.983568 13 6 0 0.256302 -0.290984 0.200320 14 1 0 0.314135 -0.467856 2.384478 15 1 0 -0.518218 2.209273 -1.115047 16 1 0 -1.034381 1.171225 1.134003 17 1 0 1.536497 1.194357 -0.793893 18 6 0 1.498606 0.618817 0.137714 19 1 0 1.510816 1.330452 0.973014 20 1 0 2.418669 0.024146 0.193811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.771382 0.000000 3 C 1.097410 1.096951 0.000000 4 H 1.772352 1.767276 1.095706 0.000000 5 H 2.580563 3.077128 2.762604 3.789449 0.000000 6 H 2.555015 3.757967 2.777308 3.213615 2.463668 7 H 3.040768 3.887849 2.857826 2.314547 4.483971 8 H 3.133747 2.521477 2.755513 3.759656 1.772059 9 H 4.235470 5.179366 4.118580 3.874169 4.813720 10 C 2.774753 3.504694 2.546642 2.848930 2.749185 11 C 2.777577 2.730601 2.507108 3.480562 1.097267 12 C 3.433538 4.164275 3.137593 2.863420 4.206957 13 C 2.190860 2.185245 1.541101 2.198505 2.192102 14 H 3.789261 3.748708 3.477426 4.348334 1.771963 15 H 4.115269 4.437418 3.552519 3.146001 4.821079 16 H 3.762058 4.319944 3.482958 3.851219 3.029679 17 H 3.780915 3.124810 2.768195 2.567011 4.348375 18 C 3.484533 2.777566 2.517265 2.768020 3.477394 19 H 4.345075 3.791695 3.484544 3.780842 3.789145 20 H 3.791626 2.586583 2.777401 3.124353 3.748694 6 7 8 9 10 6 H 0.000000 7 H 2.529778 0.000000 8 H 3.699133 5.061568 0.000000 9 H 2.474080 1.764888 5.632794 0.000000 10 C 1.099648 2.194266 3.476048 2.172194 0.000000 11 C 2.680172 4.312604 1.097054 4.674013 2.502036 12 C 2.154740 1.095648 4.791278 1.096146 1.534003 13 C 2.162321 2.929592 2.190913 3.558706 1.551958 14 H 3.029603 4.821035 1.772063 4.813484 2.749059 15 H 3.083347 1.769982 5.061390 1.764895 2.194335 16 H 1.754841 3.083345 3.699056 2.473919 1.099642 17 H 3.851176 3.146742 3.759617 3.873907 2.848864 18 C 3.482960 3.553074 2.755344 4.118460 2.546654 19 H 3.762200 4.116010 3.133299 4.235521 2.774925 20 H 4.319930 4.437825 2.521405 5.179212 3.504697 11 12 13 14 15 11 C 0.000000 12 C 3.929844 0.000000 13 C 1.541843 2.630605 0.000000 14 H 1.097264 4.206866 2.192070 0.000000 15 H 4.312552 1.095652 2.929395 4.484027 0.000000 16 H 2.680128 2.154827 2.162333 2.463487 2.530256 17 H 3.480545 2.863420 2.198543 3.789348 2.314097 18 C 2.507041 3.137682 1.541096 2.762567 2.857715 19 H 2.777358 3.433916 2.190871 2.580346 3.041266 20 H 2.730649 4.164261 2.185218 3.077360 3.887569 16 17 18 19 20 16 H 0.000000 17 H 3.213523 0.000000 18 C 2.777367 1.095706 0.000000 19 H 2.555249 1.772326 1.097406 0.000000 20 H 3.758099 1.767252 1.096949 1.771381 0.000000 Stoichiometry C6H14 Framework group C1[X(C6H14)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.445838 -0.285396 -2.172272 2 1 0 -1.491075 -1.412592 -1.292101 3 6 0 -0.529233 -0.886300 -1.257796 4 1 0 0.260804 -1.645140 -1.281776 5 1 0 -1.593349 1.636123 -0.887637 6 1 0 0.865676 1.485209 -0.878831 7 1 0 2.290155 -0.605390 -0.884557 8 1 0 -2.578351 0.460181 -0.000436 9 1 0 3.048425 0.720471 -0.000279 10 6 0 0.878671 0.823381 -0.000741 11 6 0 -1.617801 0.990154 -0.001003 12 6 0 2.193927 0.033908 0.000023 13 6 0 -0.436452 -0.000650 -0.000016 14 1 0 -1.593279 1.637906 0.884325 15 1 0 2.289893 -0.604297 0.885425 16 1 0 0.865566 1.486970 0.876009 17 1 0 0.260763 -1.642484 1.285234 18 6 0 -0.529412 -0.883846 1.259468 19 1 0 -0.446444 -0.281153 2.172801 20 1 0 -1.491144 -1.410288 1.294481 --------------------------------------------------------------------- Rotational constants (GHZ): 4.2614302 2.4692369 2.4606089 Standard basis: 6-31G(d) (6D, 7F) AO basis set: Atom H1 Shell 1 S 3 bf 1 - 1 -0.842511802560 -0.539319503265 -4.104999752253 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H1 Shell 2 S 1 bf 2 - 2 -0.842511802560 -0.539319503265 -4.104999752253 0.1612777588D+00 0.1000000000D+01 Atom H2 Shell 3 S 3 bf 3 - 3 -2.817722915379 -2.669412683082 -2.441716697629 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H2 Shell 4 S 1 bf 4 - 4 -2.817722915379 -2.669412683082 -2.441716697629 0.1612777588D+00 0.1000000000D+01 Atom C3 Shell 5 S 6 bf 5 - 5 -1.000104970958 -1.674863751572 -2.376889430710 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C3 Shell 6 SP 3 bf 6 - 9 -1.000104970958 -1.674863751572 -2.376889430710 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C3 Shell 7 SP 1 bf 10 - 13 -1.000104970958 -1.674863751572 -2.376889430710 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C3 Shell 8 D 1 bf 14 - 19 -1.000104970958 -1.674863751572 -2.376889430710 0.8000000000D+00 0.1000000000D+01 Atom H4 Shell 9 S 3 bf 20 - 20 0.492848747236 -3.108864553426 -2.422206130630 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H4 Shell 10 S 1 bf 21 - 21 0.492848747236 -3.108864553426 -2.422206130630 0.1612777588D+00 0.1000000000D+01 Atom H5 Shell 11 S 3 bf 22 - 22 -3.010993823596 3.091824588810 -1.677390547088 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H5 Shell 12 S 1 bf 23 - 23 -3.010993823596 3.091824588810 -1.677390547088 0.1612777588D+00 0.1000000000D+01 Atom H6 Shell 13 S 3 bf 24 - 24 1.635891428161 2.806637526083 -1.660749890326 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H6 Shell 14 S 1 bf 25 - 25 1.635891428161 2.806637526083 -1.660749890326 0.1612777588D+00 0.1000000000D+01 Atom H7 Shell 15 S 3 bf 26 - 26 4.327766519259 -1.144021749000 -1.671569707920 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H7 Shell 16 S 1 bf 27 - 27 4.327766519259 -1.144021749000 -1.671569707920 0.1612777588D+00 0.1000000000D+01 Atom H8 Shell 17 S 3 bf 28 - 28 -4.872377557795 0.869615952038 -0.000824116279 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H8 Shell 18 S 1 bf 29 - 29 -4.872377557795 0.869615952038 -0.000824116279 0.1612777588D+00 0.1000000000D+01 Atom H9 Shell 19 S 3 bf 30 - 30 5.760689229248 1.361493438663 -0.000526430419 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H9 Shell 20 S 1 bf 31 - 31 5.760689229248 1.361493438663 -0.000526430419 0.1612777588D+00 0.1000000000D+01 Atom C10 Shell 21 S 6 bf 32 - 32 1.660446633301 1.555963815972 -0.001400922049 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C10 Shell 22 SP 3 bf 33 - 36 1.660446633301 1.555963815972 -0.001400922049 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C10 Shell 23 SP 1 bf 37 - 40 1.660446633301 1.555963815972 -0.001400922049 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C10 Shell 24 D 1 bf 41 - 46 1.660446633301 1.555963815972 -0.001400922049 0.8000000000D+00 0.1000000000D+01 Atom C11 Shell 25 S 6 bf 47 - 47 -3.057201585471 1.871119460374 -0.001894814258 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C11 Shell 26 SP 3 bf 48 - 51 -3.057201585471 1.871119460374 -0.001894814258 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C11 Shell 27 SP 1 bf 52 - 55 -3.057201585471 1.871119460374 -0.001894814258 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C11 Shell 28 D 1 bf 56 - 61 -3.057201585471 1.871119460374 -0.001894814258 0.8000000000D+00 0.1000000000D+01 Atom C12 Shell 29 S 6 bf 62 - 62 4.145920383675 0.064077613332 0.000044039483 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C12 Shell 30 SP 3 bf 63 - 66 4.145920383675 0.064077613332 0.000044039483 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C12 Shell 31 SP 1 bf 67 - 70 4.145920383675 0.064077613332 0.000044039483 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C12 Shell 32 D 1 bf 71 - 76 4.145920383675 0.064077613332 0.000044039483 0.8000000000D+00 0.1000000000D+01 Atom C13 Shell 33 S 6 bf 77 - 77 -0.824774351002 -0.001228772644 -0.000030024270 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C13 Shell 34 SP 3 bf 78 - 81 -0.824774351002 -0.001228772644 -0.000030024270 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C13 Shell 35 SP 1 bf 82 - 85 -0.824774351002 -0.001228772644 -0.000030024270 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C13 Shell 36 D 1 bf 86 - 91 -0.824774351002 -0.001228772644 -0.000030024270 0.8000000000D+00 0.1000000000D+01 Atom H14 Shell 37 S 3 bf 92 - 92 -3.010860485979 3.095193244589 1.671132073537 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H14 Shell 38 S 1 bf 93 - 93 -3.010860485979 3.095193244589 1.671132073537 0.1612777588D+00 0.1000000000D+01 Atom H15 Shell 39 S 3 bf 94 - 94 4.327271284160 -1.141955915456 1.673211524342 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H15 Shell 40 S 1 bf 95 - 95 4.327271284160 -1.141955915456 1.673211524342 0.1612777588D+00 0.1000000000D+01 Atom H16 Shell 41 S 3 bf 96 - 96 1.635682155528 2.809965364946 1.655417209180 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H16 Shell 42 S 1 bf 97 - 97 1.635682155528 2.809965364946 1.655417209180 0.1612777588D+00 0.1000000000D+01 Atom H17 Shell 43 S 3 bf 98 - 98 0.492771500309 -3.103844547689 2.428739402472 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H17 Shell 44 S 1 bf 99 - 99 0.492771500309 -3.103844547689 2.428739402472 0.1612777588D+00 0.1000000000D+01 Atom C18 Shell 45 S 6 bf 100 - 100 -1.000443277703 -1.670226814783 2.380049441308 0.3047524880D+04 0.1834737132D-02 0.4573695180D+03 0.1403732281D-01 0.1039486850D+03 0.6884262226D-01 0.2921015530D+02 0.2321844432D+00 0.9286662960D+01 0.4679413484D+00 0.3163926960D+01 0.3623119853D+00 Atom C18 Shell 46 SP 3 bf 101 - 104 -1.000443277703 -1.670226814783 2.380049441308 0.7868272350D+01 -0.1193324198D+00 0.6899906659D-01 0.1881288540D+01 -0.1608541517D+00 0.3164239610D+00 0.5442492580D+00 0.1143456438D+01 0.7443082909D+00 Atom C18 Shell 47 SP 1 bf 105 - 108 -1.000443277703 -1.670226814783 2.380049441308 0.1687144782D+00 0.1000000000D+01 0.1000000000D+01 Atom C18 Shell 48 D 1 bf 109 - 114 -1.000443277703 -1.670226814783 2.380049441308 0.8000000000D+00 0.1000000000D+01 Atom H19 Shell 49 S 3 bf 115 - 115 -0.843657001786 -0.531301783659 4.105998343795 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H19 Shell 50 S 1 bf 116 - 116 -0.843657001786 -0.531301783659 4.105998343795 0.1612777588D+00 0.1000000000D+01 Atom H20 Shell 51 S 3 bf 117 - 117 -2.817854267852 -2.665058683624 2.446214982202 0.1873113696D+02 0.3349460434D-01 0.2825394365D+01 0.2347269535D+00 0.6401216923D+00 0.8137573261D+00 Atom H20 Shell 52 S 1 bf 118 - 118 -2.817854267852 -2.665058683624 2.446214982202 0.1612777588D+00 0.1000000000D+01 There are 118 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 Initial guess read from the checkpoint file: gxx.chk Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083702203 A.U. after 1 cycles Convg = 0.8443D-09 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 63 IRICut= 63 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 63 degrees of freedom in the 1st order CPHF. 60 vectors were produced by pass 0. AX will form 60 AO Fock derivatives at one time. 60 vectors were produced by pass 1. 60 vectors were produced by pass 2. 60 vectors were produced by pass 3. 60 vectors were produced by pass 4. 12 vectors were produced by pass 5. 3 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 3.15D-15 Conv= 1.00D-12. Inverted reduced A of dimension 315 with in-core refinement. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.19076 -10.17436 -10.16951 -10.16702 -10.16701 Alpha occ. eigenvalues -- -10.16692 -0.81596 -0.73039 -0.67745 -0.67729 Alpha occ. eigenvalues -- -0.61748 -0.52181 -0.45194 -0.45089 -0.43037 Alpha occ. eigenvalues -- -0.41744 -0.39345 -0.37700 -0.37176 -0.35835 Alpha occ. eigenvalues -- -0.35235 -0.33907 -0.31105 -0.30913 -0.30319 Alpha virt. eigenvalues -- 0.07664 0.12428 0.13493 0.13723 0.14291 Alpha virt. eigenvalues -- 0.14612 0.16119 0.17672 0.17807 0.19650 Alpha virt. eigenvalues -- 0.20518 0.20861 0.22602 0.22712 0.24407 Alpha virt. eigenvalues -- 0.25057 0.25962 0.26372 0.27389 0.49448 Alpha virt. eigenvalues -- 0.50730 0.51525 0.51938 0.52582 0.58821 Alpha virt. eigenvalues -- 0.60663 0.62257 0.63821 0.69670 0.71234 Alpha virt. eigenvalues -- 0.71576 0.75122 0.76599 0.82122 0.86410 Alpha virt. eigenvalues -- 0.88204 0.89105 0.90619 0.90802 0.91109 Alpha virt. eigenvalues -- 0.91183 0.91725 0.93374 0.93885 0.95725 Alpha virt. eigenvalues -- 0.96237 0.96906 0.98223 1.00075 1.00116 Alpha virt. eigenvalues -- 1.02868 1.04085 1.29472 1.39602 1.40799 Alpha virt. eigenvalues -- 1.48808 1.51245 1.60973 1.64385 1.68254 Alpha virt. eigenvalues -- 1.73252 1.73295 1.80628 1.87338 1.88266 Alpha virt. eigenvalues -- 1.93326 1.93688 1.97866 2.09243 2.10357 Alpha virt. eigenvalues -- 2.10536 2.12008 2.13121 2.24763 2.25216 Alpha virt. eigenvalues -- 2.25542 2.27366 2.27566 2.30837 2.35838 Alpha virt. eigenvalues -- 2.36668 2.49107 2.58394 2.69386 2.71794 Alpha virt. eigenvalues -- 2.74315 2.76382 4.13250 4.25486 4.31455 Alpha virt. eigenvalues -- 4.31517 4.44981 4.67752 Molecular Orbital Coefficients 1 2 3 4 5 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.19076 -10.17436 -10.16951 -10.16702 -10.16701 1 1 H 1S -0.00020 -0.00011 0.00006 -0.00003 -0.00001 2 2S -0.00017 -0.00033 -0.00007 0.00191 0.00196 3 2 H 1S -0.00018 0.00000 0.00001 0.00004 -0.00008 4 2S -0.00013 0.00044 -0.00002 0.00240 0.00137 5 3 C 1S 0.00421 -0.00070 -0.00042 0.79584 0.59174 6 2S -0.00005 -0.00035 0.00002 0.04034 0.02965 7 2PX 0.00000 -0.00012 -0.00006 -0.00002 -0.00001 8 2PY 0.00004 -0.00011 0.00001 -0.00002 0.00007 9 2PZ 0.00007 -0.00004 -0.00004 0.00010 -0.00008 10 3S 0.00579 0.00105 -0.00019 -0.01411 -0.00930 11 3PX 0.00018 0.00068 -0.00011 0.00006 -0.00002 12 3PY 0.00151 0.00042 -0.00010 -0.00012 -0.00063 13 3PZ 0.00204 0.00004 -0.00009 -0.00096 0.00014 14 4XX -0.00011 -0.00008 -0.00002 -0.00718 -0.00549 15 4YY -0.00021 -0.00009 0.00000 -0.00724 -0.00548 16 4ZZ -0.00032 -0.00009 -0.00003 -0.00732 -0.00545 17 4XY -0.00001 0.00006 -0.00004 -0.00001 0.00000 18 4XZ -0.00001 0.00000 -0.00004 -0.00001 -0.00001 19 4YZ -0.00017 0.00003 0.00002 -0.00005 -0.00006 20 4 H 1S -0.00021 -0.00006 -0.00001 0.00001 -0.00010 21 2S -0.00009 -0.00040 -0.00008 0.00239 0.00134 22 5 H 1S -0.00019 -0.00003 -0.00008 -0.00008 -0.00006 23 2S -0.00015 -0.00038 -0.00005 -0.00052 -0.00006 24 6 H 1S -0.00019 0.00007 -0.00013 -0.00008 -0.00004 25 2S -0.00014 0.00284 0.00005 -0.00055 0.00015 26 7 H 1S 0.00000 -0.00020 -0.00004 -0.00003 0.00004 27 2S -0.00033 -0.00001 0.00285 -0.00008 -0.00002 28 8 H 1S -0.00019 -0.00001 -0.00003 -0.00002 -0.00012 29 2S -0.00018 0.00025 0.00011 -0.00010 -0.00070 30 9 H 1S -0.00003 -0.00016 -0.00003 0.00000 0.00002 31 2S 0.00037 -0.00007 0.00265 0.00001 0.00004 32 10 C 1S 0.00572 0.99282 -0.02159 0.00011 0.00072 33 2S -0.00002 0.05018 -0.00128 -0.00006 -0.00038 34 2PX -0.00008 0.00003 -0.00016 0.00001 0.00004 35 2PY -0.00002 -0.00007 0.00015 0.00002 0.00016 36 2PZ 0.00000 0.00000 0.00000 0.00017 -0.00002 37 3S 0.00585 -0.01959 0.00439 0.00023 0.00159 38 3PX -0.00228 0.00001 0.00221 -0.00001 -0.00005 39 3PY -0.00143 0.00116 -0.00118 -0.00012 -0.00082 40 3PZ 0.00000 0.00000 0.00000 -0.00091 0.00013 41 4XX -0.00033 -0.00895 -0.00013 -0.00002 -0.00013 42 4YY -0.00023 -0.00888 -0.00003 -0.00002 -0.00012 43 4ZZ -0.00015 -0.00876 0.00009 -0.00002 -0.00014 44 4XY -0.00014 -0.00002 0.00011 0.00001 0.00005 45 4XZ 0.00000 0.00000 0.00000 0.00001 0.00000 46 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00001 47 11 C 1S 0.00419 -0.00050 -0.00054 -0.00925 -0.06965 48 2S -0.00003 -0.00023 -0.00025 -0.00053 -0.00396 49 2PX 0.00008 -0.00009 -0.00001 0.00000 -0.00002 50 2PY -0.00006 -0.00002 -0.00004 0.00002 0.00012 51 2PZ 0.00000 0.00000 0.00000 0.00014 -0.00002 52 3S 0.00582 0.00059 0.00144 0.00039 0.00282 53 3PX 0.00191 0.00024 0.00071 0.00002 0.00014 54 3PY -0.00163 0.00036 -0.00024 -0.00012 -0.00079 55 3PZ 0.00000 0.00000 0.00000 -0.00089 0.00013 56 4XX -0.00028 0.00000 0.00000 0.00007 0.00051 57 4YY -0.00023 -0.00005 -0.00003 0.00007 0.00055 58 4ZZ -0.00010 -0.00010 -0.00006 0.00007 0.00053 59 4XY 0.00018 0.00004 -0.00005 -0.00001 -0.00007 60 4XZ 0.00000 0.00000 0.00000 -0.00001 0.00000 61 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00001 62 12 C 1S -0.00015 0.02136 0.99270 0.00008 0.00057 63 2S -0.00015 0.00077 0.04999 0.00001 0.00009 64 2PX 0.00015 0.00005 0.00001 0.00001 0.00009 65 2PY 0.00003 -0.00008 -0.00003 0.00000 -0.00001 66 2PZ 0.00000 0.00000 0.00000 0.00007 -0.00001 67 3S 0.00029 0.00477 -0.01753 -0.00010 -0.00067 68 3PX -0.00007 -0.00198 0.00095 0.00004 0.00028 69 3PY -0.00030 0.00101 -0.00040 -0.00001 -0.00006 70 3PZ 0.00000 0.00000 0.00000 -0.00005 0.00001 71 4XX -0.00009 -0.00052 -0.00918 -0.00001 -0.00007 72 4YY -0.00002 -0.00045 -0.00910 0.00000 -0.00001 73 4ZZ -0.00012 -0.00029 -0.00906 0.00000 -0.00003 74 4XY 0.00004 0.00020 0.00007 0.00000 -0.00003 75 4XZ 0.00000 0.00000 0.00000 -0.00003 0.00000 76 4YZ 0.00000 0.00000 0.00000 0.00005 -0.00001 77 13 C 1S 0.99335 -0.00592 0.00021 -0.00085 -0.00582 78 2S 0.05058 -0.00041 -0.00009 -0.00003 -0.00024 79 2PX -0.00005 0.00001 -0.00018 0.00000 -0.00002 80 2PY -0.00001 -0.00001 0.00008 0.00001 0.00004 81 2PZ 0.00000 0.00000 0.00000 0.00004 -0.00001 82 3S -0.02655 0.00355 -0.00012 0.00044 0.00301 83 3PX 0.00003 0.00166 0.00100 0.00000 0.00003 84 3PY -0.00012 0.00117 -0.00070 -0.00023 -0.00155 85 3PZ 0.00000 0.00000 0.00000 -0.00192 0.00028 86 4XX -0.00834 -0.00019 -0.00008 -0.00001 -0.00010 87 4YY -0.00832 -0.00017 -0.00005 -0.00003 -0.00018 88 4ZZ -0.00831 -0.00008 -0.00006 -0.00004 -0.00029 89 4XY -0.00001 -0.00013 0.00007 0.00000 -0.00001 90 4XZ 0.00000 0.00000 0.00000 -0.00002 0.00000 91 4YZ 0.00000 0.00000 0.00000 -0.00016 0.00002 92 14 H 1S -0.00019 -0.00003 -0.00008 0.00006 -0.00008 93 2S -0.00015 -0.00038 -0.00005 0.00048 -0.00021 94 15 H 1S 0.00000 -0.00020 -0.00004 0.00004 0.00003 95 2S -0.00033 -0.00001 0.00285 0.00007 -0.00005 96 16 H 1S -0.00019 0.00007 -0.00013 0.00006 -0.00006 97 2S -0.00014 0.00284 0.00005 0.00057 -0.00002 98 17 H 1S -0.00021 -0.00006 -0.00001 -0.00004 -0.00010 99 2S -0.00009 -0.00040 -0.00008 -0.00191 0.00197 100 18 C 1S 0.00421 -0.00070 -0.00042 -0.59380 0.79423 101 2S -0.00005 -0.00035 0.00002 -0.03020 0.03992 102 2PX 0.00000 -0.00012 -0.00006 0.00001 -0.00001 103 2PY 0.00004 -0.00011 0.00001 0.00004 0.00006 104 2PZ -0.00007 0.00004 0.00004 0.00012 0.00005 105 3S 0.00579 0.00105 -0.00019 0.01086 -0.01294 106 3PX 0.00018 0.00068 -0.00011 -0.00007 0.00000 107 3PY 0.00150 0.00042 -0.00010 -0.00006 -0.00064 108 3PZ -0.00205 -0.00005 0.00009 -0.00096 0.00014 109 4XX -0.00011 -0.00008 -0.00002 0.00532 -0.00731 110 4YY -0.00020 -0.00009 0.00000 0.00537 -0.00732 111 4ZZ -0.00032 -0.00009 -0.00003 0.00546 -0.00732 112 4XY -0.00001 0.00006 -0.00004 0.00001 -0.00001 113 4XZ 0.00001 0.00000 0.00004 0.00000 0.00001 114 4YZ 0.00017 -0.00003 -0.00002 -0.00004 0.00007 115 19 H 1S -0.00020 -0.00011 0.00006 0.00003 -0.00001 116 2S -0.00017 -0.00033 -0.00007 -0.00127 0.00242 117 20 H 1S -0.00018 0.00000 0.00001 -0.00006 -0.00006 118 2S -0.00013 0.00044 -0.00002 -0.00191 0.00200 6 7 8 9 10 (A)--O (A)--O (A)--O (A)--O (A)--O EIGENVALUES -- -10.16692 -0.81596 -0.73039 -0.67745 -0.67729 1 1 H 1S -0.00010 0.03835 -0.02645 0.10570 -0.05183 2 2S -0.00022 0.00706 -0.00498 0.03045 -0.01327 3 2 H 1S -0.00010 0.03814 -0.03533 0.09553 -0.05962 4 2S -0.00020 0.00678 -0.00811 0.02609 -0.01629 5 3 C 1S 0.04890 -0.07575 0.04827 -0.14074 0.08646 6 2S 0.00213 0.14206 -0.09191 0.27097 -0.16637 7 2PX 0.00009 0.00358 0.01646 -0.00032 -0.01211 8 2PY -0.00011 0.02930 -0.00532 0.00131 0.02832 9 2PZ -0.00003 0.04105 -0.01530 -0.02853 -0.00172 10 3S 0.00029 0.10624 -0.08122 0.26090 -0.16098 11 3PX -0.00057 0.00103 0.00721 0.00014 -0.00503 12 3PY 0.00058 0.00370 0.00157 -0.00115 0.01225 13 3PZ 0.00003 0.00565 -0.00171 -0.01344 0.00010 14 4XX -0.00053 -0.00142 0.00065 0.00150 -0.00124 15 4YY -0.00051 0.00085 0.00007 0.00074 0.00179 16 4ZZ -0.00054 0.00325 -0.00094 -0.00371 0.00034 17 4XY -0.00005 0.00031 0.00064 -0.00017 -0.00004 18 4XZ -0.00001 0.00042 0.00116 -0.00047 -0.00066 19 4YZ 0.00004 0.00389 -0.00067 -0.00318 0.00274 20 4 H 1S 0.00000 0.03851 -0.02343 0.09553 -0.07092 21 2S 0.00053 0.00674 -0.00199 0.02534 -0.02103 22 5 H 1S -0.00002 0.03854 -0.03466 0.00967 0.10920 23 2S 0.00271 0.00691 -0.00749 0.00417 0.03067 24 6 H 1S -0.00009 0.04782 0.06653 0.01063 0.02497 25 2S -0.00035 0.00747 0.01345 0.00498 0.00893 26 7 H 1S -0.00005 0.02593 0.08614 0.00583 -0.00966 27 2S -0.00008 0.00563 0.01816 0.00818 -0.00658 28 8 H 1S -0.00005 0.03805 -0.04236 -0.00102 0.09991 29 2S 0.00260 0.00682 -0.01052 -0.00027 0.02649 30 9 H 1S -0.00005 0.02266 0.09019 0.00002 -0.00308 31 2S 0.00003 0.00313 0.02061 0.00003 -0.00303 32 10 C 1S 0.00043 -0.09244 -0.11084 0.00025 -0.02404 33 2S -0.00022 0.17432 0.21204 -0.00049 0.04705 34 2PX 0.00014 -0.03130 0.08339 0.00019 -0.01943 35 2PY -0.00007 -0.02904 -0.01096 -0.00036 0.03183 36 2PZ 0.00000 0.00002 0.00001 -0.03149 -0.00035 37 3S 0.00040 0.12779 0.18599 -0.00043 0.04183 38 3PX -0.00126 -0.00566 0.02000 0.00012 -0.01137 39 3PY 0.00075 -0.00165 0.00141 -0.00014 0.01206 40 3PZ 0.00000 0.00000 -0.00001 -0.01245 -0.00014 41 4XX -0.00002 0.00327 -0.00040 -0.00001 0.00059 42 4YY -0.00008 -0.00039 -0.00125 0.00002 -0.00197 43 4ZZ -0.00008 -0.00188 -0.00068 -0.00001 0.00071 44 4XY 0.00002 0.00307 -0.00785 0.00001 -0.00088 45 4XZ 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0.01169 0.02538 -0.00014 0.01249 66 2PZ 0.00000 -0.00001 -0.00003 -0.01112 -0.00013 67 3S 0.00143 0.07142 0.24398 0.00004 -0.00539 68 3PX -0.00057 -0.00598 -0.00068 -0.00001 0.00115 69 3PY 0.00024 0.00197 0.00277 -0.00007 0.00640 70 3PZ 0.00000 0.00000 0.00000 0.00015 0.00000 71 4XX -0.00001 0.00319 0.00107 -0.00001 0.00066 72 4YY -0.00007 -0.00007 0.00046 0.00000 0.00040 73 4ZZ -0.00007 -0.00107 -0.00100 0.00001 -0.00070 74 4XY -0.00003 -0.00228 -0.00189 0.00002 -0.00147 75 4XZ 0.00000 0.00000 0.00000 0.00099 0.00001 76 4YZ 0.00000 0.00000 0.00000 0.00039 0.00000 77 13 C 1S -0.00479 -0.13644 0.04116 0.00000 -0.00023 78 2S -0.00021 0.25718 -0.07993 0.00000 0.00053 79 2PX 0.00003 0.00353 0.08280 0.00058 -0.05535 80 2PY -0.00001 0.00340 0.03281 -0.00155 0.13771 81 2PZ 0.00000 0.00000 -0.00003 -0.14785 -0.00165 82 3S 0.00266 0.19711 -0.06615 0.00002 -0.00149 83 3PX -0.00130 -0.00065 0.01777 0.00014 -0.01385 84 3PY 0.00090 0.00262 0.00896 -0.00037 0.03229 85 3PZ 0.00000 0.00000 -0.00001 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2S 0.33672 30 9 H 1S 0.52694 31 2S 0.33147 32 10 C 1S 1.99215 33 2S 0.68078 34 2PX 0.68609 35 2PY 0.69293 36 2PZ 0.71492 37 3S 0.59756 38 3PX 0.23780 39 3PY 0.29429 40 3PZ 0.31853 41 4XX -0.00236 42 4YY -0.00316 43 4ZZ 0.00496 44 4XY 0.00855 45 4XZ 0.00313 46 4YZ 0.01428 47 11 C 1S 1.99198 48 2S 0.67878 49 2PX 0.70040 50 2PY 0.70445 51 2PZ 0.71249 52 3S 0.63957 53 3PX 0.31321 54 3PY 0.32282 55 3PZ 0.34903 56 4XX 0.00255 57 4YY -0.00180 58 4ZZ 0.00500 59 4XY 0.00836 60 4XZ 0.00121 61 4YZ 0.01255 62 12 C 1S 1.99188 63 2S 0.67606 64 2PX 0.69815 65 2PY 0.70939 66 2PZ 0.71476 67 3S 0.63603 68 3PX 0.30994 69 3PY 0.33368 70 3PZ 0.35660 71 4XX -0.00002 72 4YY -0.00091 73 4ZZ 0.00491 74 4XY 0.00966 75 4XZ 0.00209 76 4YZ 0.01176 77 13 C 1S 1.99262 78 2S 0.68238 79 2PX 0.68519 80 2PY 0.68464 81 2PZ 0.68329 82 3S 0.53476 83 3PX 0.20902 84 3PY 0.19752 85 3PZ 0.20496 86 4XX -0.00311 87 4YY -0.00616 88 4ZZ -0.00284 89 4XY 0.01248 90 4XZ 0.00565 91 4YZ 0.01266 92 14 H 1S 0.52745 93 2S 0.33622 94 15 H 1S 0.52781 95 2S 0.32704 96 16 H 1S 0.53208 97 2S 0.34321 98 17 H 1S 0.52829 99 2S 0.33060 100 18 C 1S 1.99195 101 2S 0.67760 102 2PX 0.71316 103 2PY 0.70773 104 2PZ 0.69884 105 3S 0.63998 106 3PX 0.34970 107 3PY 0.32919 108 3PZ 0.30873 109 4XX 0.00509 110 4YY -0.00083 111 4ZZ 0.00123 112 4XY 0.01154 113 4XZ 0.00163 114 4YZ 0.00905 115 19 H 1S 0.52725 116 2S 0.33689 117 20 H 1S 0.52725 118 2S 0.33601 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585298 -0.030954 0.366070 -0.031242 0.003955 0.004710 2 H -0.030954 0.584783 0.366926 -0.031104 -0.000150 -0.000076 3 C 0.366070 0.366926 5.151248 0.367373 -0.004905 -0.006984 4 H -0.031242 -0.031104 0.367373 0.578807 -0.000049 -0.000085 5 H 0.003955 -0.000150 -0.004905 -0.000049 0.584624 0.005314 6 H 0.004710 -0.000076 -0.006984 -0.000085 0.005314 0.620425 7 H 0.000290 -0.000117 0.003352 0.002785 -0.000004 -0.004148 8 H -0.000137 0.004470 -0.004935 -0.000056 -0.030790 -0.000041 9 H -0.000031 0.000000 0.000089 -0.000062 -0.000003 -0.003288 10 C -0.004822 0.005485 -0.057414 -0.005664 -0.005346 0.367320 11 C -0.004581 -0.005824 -0.061883 0.005660 0.365861 -0.005449 12 C -0.000224 0.000086 -0.005525 0.001791 -0.000003 -0.040144 13 C -0.029651 -0.029193 0.387338 -0.028117 -0.029277 -0.035367 14 H -0.000066 -0.000025 0.005890 -0.000195 -0.030919 -0.000243 15 H 0.000053 -0.000021 -0.000430 0.000198 0.000002 0.005239 16 H -0.000035 -0.000184 0.006306 -0.000053 -0.000243 -0.037928 17 H -0.000032 -0.000185 -0.004846 0.003963 -0.000195 -0.000053 18 C 0.005798 -0.004415 -0.064468 -0.004848 0.005891 0.006306 19 H -0.000196 -0.000070 0.005799 -0.000032 -0.000066 -0.000035 20 H -0.000070 0.003829 -0.004417 -0.000185 -0.000025 -0.000184 7 8 9 10 11 12 1 H 0.000290 -0.000137 -0.000031 -0.004822 -0.004581 -0.000224 2 H -0.000117 0.004470 0.000000 0.005485 -0.005824 0.000086 3 C 0.003352 -0.004935 0.000089 -0.057414 -0.061883 -0.005525 4 H 0.002785 -0.000056 -0.000062 -0.005664 0.005660 0.001791 5 H -0.000004 -0.030790 -0.000003 -0.005346 0.365861 -0.000003 6 H -0.004148 -0.000041 -0.003288 0.367320 -0.005449 -0.040144 7 H 0.574115 0.000001 -0.031504 -0.033894 0.000061 0.377360 8 H 0.000001 0.586069 0.000002 0.005372 0.363983 -0.000163 9 H -0.031504 0.000002 0.579488 -0.026917 -0.000132 0.371491 10 C -0.033894 0.005372 -0.026917 5.019478 -0.057160 0.369561 11 C 0.000061 0.363983 -0.000132 -0.057160 5.152724 0.004653 12 C 0.377360 -0.000163 0.371491 0.369561 0.004653 5.078502 13 C -0.005641 -0.028115 0.004081 0.398785 0.388831 -0.036738 14 H 0.000002 -0.030789 -0.000003 -0.005349 0.365862 -0.000003 15 H -0.032852 0.000001 -0.031503 -0.033898 0.000061 0.377357 16 H 0.005239 -0.000041 -0.003295 0.367325 -0.005451 -0.040139 17 H 0.000197 -0.000056 -0.000062 -0.005665 0.005661 0.001788 18 C -0.000428 -0.004936 0.000089 -0.057413 -0.061889 -0.005530 19 H 0.000053 -0.000137 -0.000031 -0.004820 -0.004584 -0.000223 20 H -0.000021 0.004470 0.000000 0.005485 -0.005823 0.000086 13 14 15 16 17 18 1 H -0.029651 -0.000066 0.000053 -0.000035 -0.000032 0.005798 2 H -0.029193 -0.000025 -0.000021 -0.000184 -0.000185 -0.004415 3 C 0.387338 0.005890 -0.000430 0.006306 -0.004846 -0.064468 4 H -0.028117 -0.000195 0.000198 -0.000053 0.003963 -0.004848 5 H -0.029277 -0.030919 0.000002 -0.000243 -0.000195 0.005891 6 H -0.035367 -0.000243 0.005239 -0.037928 -0.000053 0.006306 7 H -0.005641 0.000002 -0.032852 0.005239 0.000197 -0.000428 8 H -0.028115 -0.030789 0.000001 -0.000041 -0.000056 -0.004936 9 H 0.004081 -0.000003 -0.031503 -0.003295 -0.000062 0.000089 10 C 0.398785 -0.005349 -0.033898 0.367325 -0.005665 -0.057413 11 C 0.388831 0.365862 0.000061 -0.005451 0.005661 -0.061889 12 C -0.036738 -0.000003 0.377357 -0.040139 0.001788 -0.005530 13 C 4.706032 -0.029278 -0.005643 -0.035367 -0.028115 0.387340 14 H -0.029278 0.584622 -0.000004 0.005316 -0.000049 -0.004906 15 H -0.005643 -0.000004 0.574112 -0.004139 0.002792 0.003351 16 H -0.035367 0.005316 -0.004139 0.620411 -0.000085 -0.006981 17 H -0.028115 -0.000049 0.002792 -0.000085 0.578813 0.367368 18 C 0.387340 -0.004906 0.003351 -0.006981 0.367368 5.151255 19 H -0.029649 0.003956 0.000289 0.004708 -0.031245 0.366072 20 H -0.029195 -0.000150 -0.000117 -0.000076 -0.031105 0.366926 19 20 1 H -0.000196 -0.000070 2 H -0.000070 0.003829 3 C 0.005799 -0.004417 4 H -0.000032 -0.000185 5 H -0.000066 -0.000025 6 H -0.000035 -0.000184 7 H 0.000053 -0.000021 8 H -0.000137 0.004470 9 H -0.000031 0.000000 10 C -0.004820 0.005485 11 C -0.004584 -0.005823 12 C -0.000223 0.000086 13 C -0.029649 -0.029195 14 H 0.003956 -0.000150 15 H 0.000289 -0.000117 16 H 0.004708 -0.000076 17 H -0.031245 -0.031105 18 C 0.366072 0.366926 19 H 0.585298 -0.030953 20 H -0.030953 0.584789 Mulliken atomic charges: 1 1 H 0.135866 2 H 0.136738 3 C -0.444583 4 H 0.141117 5 H 0.136330 6 H 0.124710 7 H 0.145153 8 H 0.135826 9 H 0.141590 10 C -0.240448 11 C -0.440580 12 C -0.453983 13 C 0.106938 14 H 0.136331 15 H 0.145151 16 H 0.124711 17 H 0.141111 18 C -0.444580 19 H 0.135867 20 H 0.136737 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.030863 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008973 11 C -0.032093 12 C -0.022089 13 C 0.106938 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.030865 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.031173 2 H -0.029874 3 C 0.051423 4 H -0.025512 5 H -0.030580 6 H -0.060229 7 H -0.022398 8 H -0.035789 9 H -0.036489 10 C 0.119428 11 C 0.061280 12 C 0.067955 13 C 0.120293 14 H -0.030577 15 H -0.022389 16 H -0.060227 17 H -0.025514 18 C 0.051419 19 H -0.031170 20 H -0.029877 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.035135 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001028 11 C -0.035666 12 C -0.013321 13 C 0.120293 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.035142 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8269 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0378 Y= 0.0168 Z= 0.0000 Tot= 0.0413 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7839 YY= -41.6719 ZZ= -41.5875 XY= 0.2731 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1028 YY= 0.0092 ZZ= 0.0936 XY= 0.2731 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8845 YYY= -0.2550 ZZZ= -0.0060 XYY= 0.9008 XXY= -1.1192 XXZ= 0.0009 XZZ= 0.7151 YZZ= 1.9087 YYZ= 0.0046 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8371 YYYY= -243.1703 ZZZZ= -239.3563 XXXY= 8.8267 XXXZ= -0.0064 YYYX= -0.1474 YYYZ= 0.0036 ZZZX= 0.0044 ZZZY= -0.0021 XXYY= -122.0164 XXZZ= -123.9892 YYZZ= -79.4981 XXYZ= -0.0010 YYXZ= -0.0027 ZZXY= -2.1412 N-N= 2.648628931223D+02 E-N=-1.076649844638D+03 KE= 2.346367500738D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (A)--O -10.19076 15.89215 2 (A)--O -10.17436 15.88539 3 (A)--O -10.16951 15.88273 4 (A)--O -10.16702 15.88315 5 (A)--O -10.16701 15.88189 6 (A)--O -10.16692 15.88241 7 (A)--O -0.81596 1.30088 8 (A)--O -0.73039 1.34807 9 (A)--O -0.67745 1.31697 10 (A)--O -0.67729 1.31334 11 (A)--O -0.61748 1.32656 12 (A)--O -0.52181 1.31651 13 (A)--O -0.45194 0.91889 14 (A)--O -0.45089 0.91784 15 (A)--O -0.43037 1.00030 16 (A)--O -0.41744 0.93177 17 (A)--O -0.39345 1.00818 18 (A)--O -0.37700 1.04184 19 (A)--O -0.37176 1.04366 20 (A)--O -0.35835 1.06359 21 (A)--O -0.35235 1.15315 22 (A)--O -0.33907 1.10045 23 (A)--O -0.31105 1.26324 24 (A)--O -0.30913 1.34538 25 (A)--O -0.30319 1.30004 26 (A)--V 0.07664 0.88404 27 (A)--V 0.12428 0.98868 28 (A)--V 0.13493 0.90525 29 (A)--V 0.13723 0.93309 30 (A)--V 0.14291 1.02078 31 (A)--V 0.14612 1.03881 32 (A)--V 0.16119 1.02007 33 (A)--V 0.17672 0.93881 34 (A)--V 0.17807 0.95132 35 (A)--V 0.19650 1.03577 36 (A)--V 0.20518 1.00736 37 (A)--V 0.20861 1.24725 38 (A)--V 0.22602 1.03859 39 (A)--V 0.22712 1.66057 40 (A)--V 0.24407 1.14055 41 (A)--V 0.25057 1.36933 42 (A)--V 0.25962 1.48233 43 (A)--V 0.26372 1.29329 44 (A)--V 0.27389 1.30585 45 (A)--V 0.49448 1.75258 46 (A)--V 0.50730 1.63308 47 (A)--V 0.51525 1.74218 48 (A)--V 0.51938 1.72650 49 (A)--V 0.52582 1.81263 50 (A)--V 0.58821 2.07106 51 (A)--V 0.60663 1.74498 52 (A)--V 0.62257 2.81688 53 (A)--V 0.63821 2.38053 54 (A)--V 0.69670 2.28233 55 (A)--V 0.71234 2.04136 56 (A)--V 0.71576 2.18550 57 (A)--V 0.75122 2.64947 58 (A)--V 0.76599 2.54825 59 (A)--V 0.82122 2.44844 60 (A)--V 0.86410 2.62318 61 (A)--V 0.88204 2.64288 62 (A)--V 0.89105 2.52367 63 (A)--V 0.90619 2.54592 64 (A)--V 0.90802 2.47873 65 (A)--V 0.91109 2.59712 66 (A)--V 0.91183 1.99848 67 (A)--V 0.91725 2.46987 68 (A)--V 0.93374 2.38420 69 (A)--V 0.93885 2.37472 70 (A)--V 0.95725 2.43636 71 (A)--V 0.96237 2.53179 72 (A)--V 0.96906 2.41325 73 (A)--V 0.98223 2.64528 74 (A)--V 1.00075 2.58123 75 (A)--V 1.00116 2.48483 76 (A)--V 1.02868 2.66048 77 (A)--V 1.04085 2.32424 78 (A)--V 1.29472 2.32385 79 (A)--V 1.39602 2.55523 80 (A)--V 1.40799 2.57321 81 (A)--V 1.48808 2.51399 82 (A)--V 1.51245 2.53555 83 (A)--V 1.60973 2.74409 84 (A)--V 1.64385 2.75118 85 (A)--V 1.68254 2.84485 86 (A)--V 1.73252 2.90251 87 (A)--V 1.73295 2.81039 88 (A)--V 1.80628 3.16738 89 (A)--V 1.87338 3.36042 90 (A)--V 1.88266 3.37301 91 (A)--V 1.93326 3.27760 92 (A)--V 1.93688 3.10044 93 (A)--V 1.97866 3.32313 94 (A)--V 2.09243 3.35969 95 (A)--V 2.10357 3.33148 96 (A)--V 2.10536 3.31861 97 (A)--V 2.12008 3.30084 98 (A)--V 2.13121 3.42253 99 (A)--V 2.24763 3.80761 100 (A)--V 2.25216 3.60392 101 (A)--V 2.25542 3.68055 102 (A)--V 2.27366 3.62620 103 (A)--V 2.27566 3.63706 104 (A)--V 2.30837 3.66932 105 (A)--V 2.35838 3.71604 106 (A)--V 2.36668 3.68473 107 (A)--V 2.49107 3.90597 108 (A)--V 2.58394 3.92505 109 (A)--V 2.69386 4.24544 110 (A)--V 2.71794 4.30744 111 (A)--V 2.74315 4.27358 112 (A)--V 2.76382 4.32946 113 (A)--V 4.13250 10.14207 114 (A)--V 4.25486 10.28309 115 (A)--V 4.31455 10.30878 116 (A)--V 4.31517 10.31196 117 (A)--V 4.44981 10.40134 118 (A)--V 4.67752 10.65635 Total kinetic energy from orbitals= 2.346367500738D+02 Exact polarizability: 68.606 0.324 62.102 0.000 0.000 62.211 Approx polarizability: 86.762 0.889 85.726 -0.001 0.000 86.107 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001894 -0.000000364 -0.000001211 2 1 -0.000000578 0.000003349 -0.000004417 3 6 -0.000000154 0.000000385 -0.000000156 4 1 -0.000002962 -0.000000140 -0.000000771 5 1 0.000003026 -0.000000269 -0.000001316 6 1 0.000001660 -0.000000967 0.000006638 7 1 -0.000001966 0.000002702 0.000000985 8 1 0.000001943 0.000000745 -0.000003483 9 1 -0.000002848 -0.000000606 0.000003003 10 6 -0.000003213 -0.000008278 0.000002614 11 6 0.000002228 -0.000005088 -0.000002108 12 6 -0.000002043 0.000002575 -0.000000281 13 6 0.000001239 0.000001605 0.000001395 14 1 0.000003165 -0.000002523 -0.000000019 15 1 -0.000004766 -0.000000577 0.000004320 16 1 0.000002121 0.000002534 0.000000392 17 1 -0.000004283 -0.000000250 -0.000001691 18 6 0.000004701 0.000002517 -0.000003415 19 1 0.000000078 -0.000000231 0.000000959 20 1 0.000000759 0.000002878 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008278 RMS 0.000002680 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will be used. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083796595 A.U. after 9 cycles Convg = 0.3340D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 5.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.18966 -10.17655 -10.17523 -10.16560 -10.16559 Alpha occ. eigenvalues -- -10.16289 -0.81544 -0.73318 -0.67607 -0.67459 Alpha occ. eigenvalues -- -0.61985 -0.52129 -0.45197 -0.45193 -0.42940 Alpha occ. eigenvalues -- -0.41773 -0.39367 -0.37897 -0.37088 -0.35619 Alpha occ. eigenvalues -- -0.35229 -0.34090 -0.31062 -0.30832 -0.30345 Alpha virt. eigenvalues -- 0.07669 0.12174 0.13343 0.14010 0.14289 Alpha virt. eigenvalues -- 0.14508 0.16111 0.17338 0.18020 0.19943 Alpha virt. eigenvalues -- 0.20506 0.20742 0.22721 0.22781 0.24339 Alpha virt. eigenvalues -- 0.25213 0.25856 0.26465 0.27283 0.49346 Alpha virt. eigenvalues -- 0.50790 0.51656 0.51876 0.52593 0.58721 Alpha virt. eigenvalues -- 0.60464 0.62236 0.63775 0.69796 0.71187 Alpha virt. eigenvalues -- 0.71603 0.75235 0.76589 0.82031 0.86421 Alpha virt. eigenvalues -- 0.88283 0.88796 0.90469 0.90772 0.91304 Alpha virt. eigenvalues -- 0.91424 0.91654 0.93473 0.93960 0.95852 Alpha virt. eigenvalues -- 0.96349 0.97082 0.98154 0.99982 1.00066 Alpha virt. eigenvalues -- 1.02704 1.03995 1.29206 1.39630 1.40832 Alpha virt. eigenvalues -- 1.48944 1.51471 1.60732 1.64310 1.68186 Alpha virt. eigenvalues -- 1.73347 1.73460 1.80571 1.87468 1.88418 Alpha virt. eigenvalues -- 1.93314 1.93390 1.97584 2.09328 2.10496 Alpha virt. eigenvalues -- 2.10524 2.12033 2.13098 2.24797 2.25397 Alpha virt. eigenvalues -- 2.25826 2.27581 2.27699 2.30726 2.35499 Alpha virt. eigenvalues -- 2.36243 2.49073 2.58507 2.69312 2.71915 Alpha virt. eigenvalues -- 2.74325 2.76419 4.13133 4.25319 4.31596 Alpha virt. eigenvalues -- 4.31835 4.44716 4.67846 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.585889 -0.030194 0.365918 -0.031964 0.003916 0.004747 2 H -0.030194 0.573390 0.369119 -0.030922 -0.000149 -0.000074 3 C 0.365918 0.369119 5.151293 0.365496 -0.004991 -0.006817 4 H -0.031964 -0.030922 0.365496 0.587408 -0.000048 -0.000091 5 H 0.003916 -0.000149 -0.004991 -0.000048 0.583101 0.005325 6 H 0.004747 -0.000074 -0.006817 -0.000091 0.005325 0.621133 7 H 0.000305 -0.000125 0.003412 0.002786 -0.000004 -0.004144 8 H -0.000136 0.004327 -0.004888 -0.000051 -0.029987 -0.000042 9 H -0.000032 0.000000 0.000091 -0.000057 -0.000003 -0.003313 10 C -0.004869 0.005456 -0.057616 -0.005790 -0.005517 0.367099 11 C -0.004542 -0.005606 -0.061802 0.005675 0.366116 -0.005284 12 C -0.000231 0.000083 -0.005693 0.001675 -0.000001 -0.040706 13 C -0.029740 -0.028778 0.387470 -0.028370 -0.029516 -0.034966 14 H -0.000065 -0.000021 0.005866 -0.000198 -0.030937 -0.000244 15 H 0.000053 -0.000021 -0.000407 0.000214 0.000002 0.005272 16 H -0.000034 -0.000181 0.006296 -0.000064 -0.000244 -0.037903 17 H -0.000035 -0.000184 -0.004967 0.004033 -0.000198 -0.000064 18 C 0.005798 -0.004286 -0.064396 -0.004970 0.005866 0.006296 19 H -0.000197 -0.000066 0.005798 -0.000035 -0.000065 -0.000034 20 H -0.000066 0.003731 -0.004288 -0.000184 -0.000021 -0.000181 7 8 9 10 11 12 1 H 0.000305 -0.000136 -0.000032 -0.004869 -0.004542 -0.000231 2 H -0.000125 0.004327 0.000000 0.005456 -0.005606 0.000083 3 C 0.003412 -0.004888 0.000091 -0.057616 -0.061802 -0.005693 4 H 0.002786 -0.000051 -0.000057 -0.005790 0.005675 0.001675 5 H -0.000004 -0.029987 -0.000003 -0.005517 0.366116 -0.000001 6 H -0.004144 -0.000042 -0.003313 0.367099 -0.005284 -0.040706 7 H 0.577104 0.000001 -0.032439 -0.033630 0.000062 0.376888 8 H 0.000001 0.573244 0.000002 0.005314 0.366573 -0.000163 9 H -0.032439 0.000002 0.592512 -0.027218 -0.000133 0.369439 10 C -0.033630 0.005314 -0.027218 5.022567 -0.057213 0.367773 11 C 0.000062 0.366573 -0.000133 -0.057213 5.147589 0.004695 12 C 0.376888 -0.000163 0.369439 0.367773 0.004695 5.083077 13 C -0.005496 -0.027941 0.004063 0.397730 0.390647 -0.036170 14 H 0.000002 -0.029986 -0.000003 -0.005520 0.366116 -0.000001 15 H -0.033067 0.000001 -0.032438 -0.033634 0.000062 0.376884 16 H 0.005271 -0.000042 -0.003320 0.367104 -0.005285 -0.040700 17 H 0.000214 -0.000051 -0.000057 -0.005791 0.005675 0.001672 18 C -0.000405 -0.004890 0.000091 -0.057614 -0.061809 -0.005699 19 H 0.000053 -0.000136 -0.000032 -0.004867 -0.004546 -0.000230 20 H -0.000021 0.004327 0.000000 0.005455 -0.005605 0.000084 13 14 15 16 17 18 1 H -0.029740 -0.000065 0.000053 -0.000034 -0.000035 0.005798 2 H -0.028778 -0.000021 -0.000021 -0.000181 -0.000184 -0.004286 3 C 0.387470 0.005866 -0.000407 0.006296 -0.004967 -0.064396 4 H -0.028370 -0.000198 0.000214 -0.000064 0.004033 -0.004970 5 H -0.029516 -0.030937 0.000002 -0.000244 -0.000198 0.005866 6 H -0.034966 -0.000244 0.005272 -0.037903 -0.000064 0.006296 7 H -0.005496 0.000002 -0.033067 0.005271 0.000214 -0.000405 8 H -0.027941 -0.029986 0.000001 -0.000042 -0.000051 -0.004890 9 H 0.004063 -0.000003 -0.032438 -0.003320 -0.000057 0.000091 10 C 0.397730 -0.005520 -0.033634 0.367104 -0.005791 -0.057614 11 C 0.390647 0.366116 0.000062 -0.005285 0.005675 -0.061809 12 C -0.036170 -0.000001 0.376884 -0.040700 0.001672 -0.005699 13 C 4.704797 -0.029517 -0.005498 -0.034966 -0.028368 0.387473 14 H -0.029517 0.583100 -0.000004 0.005326 -0.000048 -0.004992 15 H -0.005498 -0.000004 0.577099 -0.004134 0.002793 0.003412 16 H -0.034966 0.005326 -0.004134 0.621117 -0.000091 -0.006814 17 H -0.028368 -0.000048 0.002793 -0.000091 0.587415 0.365491 18 C 0.387473 -0.004992 0.003412 -0.006814 0.365491 5.151299 19 H -0.029738 0.003917 0.000305 0.004744 -0.031967 0.365921 20 H -0.028781 -0.000149 -0.000126 -0.000074 -0.030923 0.369118 19 20 1 H -0.000197 -0.000066 2 H -0.000066 0.003731 3 C 0.005798 -0.004288 4 H -0.000035 -0.000184 5 H -0.000065 -0.000021 6 H -0.000034 -0.000181 7 H 0.000053 -0.000021 8 H -0.000136 0.004327 9 H -0.000032 0.000000 10 C -0.004867 0.005455 11 C -0.004546 -0.005605 12 C -0.000230 0.000084 13 C -0.029738 -0.028781 14 H 0.003917 -0.000149 15 H 0.000305 -0.000126 16 H 0.004744 -0.000074 17 H -0.031967 -0.030923 18 C 0.365921 0.369118 19 H 0.585884 -0.030193 20 H -0.030193 0.573397 Mulliken atomic charges: 1 1 H 0.135480 2 H 0.144501 3 C -0.444894 4 H 0.135456 5 H 0.137355 6 H 0.123994 7 H 0.143232 8 H 0.144523 9 H 0.132844 10 C -0.239218 11 C -0.441386 12 C -0.452676 13 C 0.105664 14 H 0.137356 15 H 0.143231 16 H 0.123995 17 H 0.135450 18 C -0.444891 19 H 0.135484 20 H 0.144500 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.029457 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008772 11 C -0.022152 12 C -0.033369 13 C 0.105664 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.029458 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.031357 2 H -0.023518 3 C 0.050781 4 H -0.030233 5 H -0.029322 6 H -0.060436 7 H -0.024154 8 H -0.028088 9 H -0.045156 10 C 0.118516 11 C 0.058670 12 C 0.071040 13 C 0.121485 14 H -0.029320 15 H -0.024143 16 H -0.060433 17 H -0.030236 18 C 0.050777 19 H -0.031352 20 H -0.023521 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.034327 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.002354 11 C -0.028059 12 C -0.022413 13 C 0.121485 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.034332 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8436 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2917 Y= 0.0154 Z= 0.0000 Tot= 0.2921 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.8096 YY= -41.6724 ZZ= -41.5838 XY= 0.2852 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1210 YY= 0.0162 ZZ= 0.1048 XY= 0.2852 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4846 YYY= -0.2034 ZZZ= -0.0059 XYY= 0.3529 XXY= -1.2847 XXZ= 0.0010 XZZ= 0.3398 YZZ= 1.9090 YYZ= 0.0046 XYZ= -0.0003 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -501.7110 YYYY= -243.1875 ZZZZ= -239.3481 XXXY= 8.1895 XXXZ= -0.0061 YYYX= -0.0474 YYYZ= 0.0037 ZZZX= 0.0038 ZZZY= -0.0021 XXYY= -121.8370 XXZZ= -123.8225 YYZZ= -79.4735 XXYZ= -0.0011 YYXZ= -0.0023 ZZXY= -1.9054 N-N= 2.648628931223D+02 E-N=-1.076649406398D+03 KE= 2.346368237748D+02 Exact polarizability: 68.573 0.259 62.118 0.000 0.000 62.215 Approx polarizability: 86.708 0.784 85.758 -0.001 0.000 86.119 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000107802 0.000011908 -0.000020405 2 1 0.000233780 0.000160707 -0.000012636 3 6 -0.000124612 0.000028298 -0.000008765 4 1 0.000107164 -0.000225842 -0.000000043 5 1 -0.000077173 -0.000052444 0.000019380 6 1 0.000036145 -0.000007545 -0.000002326 7 1 -0.000089884 -0.000093453 -0.000037441 8 1 0.000277175 0.000189169 -0.000000266 9 1 0.000290748 0.000221326 -0.000000584 10 6 -0.000248335 -0.000007506 -0.000006534 11 6 -0.000058738 -0.000021406 -0.000003619 12 6 0.000014548 0.000045469 0.000000782 13 6 -0.000230178 -0.000069429 0.000002484 14 1 -0.000079361 -0.000051472 -0.000018900 15 1 -0.000092020 -0.000088862 0.000038155 16 1 0.000041110 -0.000012774 0.000008520 17 1 0.000108368 -0.000225736 -0.000004396 18 6 -0.000124521 0.000022703 0.000011476 19 1 -0.000107682 0.000014678 0.000020638 20 1 0.000231272 0.000162211 0.000014479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290748 RMS 0.000113465 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083852802 A.U. after 8 cycles Convg = 0.9674D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 4.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19187 -10.17221 -10.17097 -10.16845 -10.16845 Alpha occ. eigenvalues -- -10.16381 -0.81661 -0.72763 -0.68004 -0.67886 Alpha occ. eigenvalues -- -0.61509 -0.52232 -0.45219 -0.45030 -0.43144 Alpha occ. eigenvalues -- -0.41706 -0.39407 -0.37458 -0.37259 -0.36046 Alpha occ. eigenvalues -- -0.35205 -0.33737 -0.31114 -0.30975 -0.30276 Alpha virt. eigenvalues -- 0.07596 0.12668 0.13390 0.13545 0.14326 Alpha virt. eigenvalues -- 0.14648 0.16101 0.17596 0.18112 0.19342 Alpha virt. eigenvalues -- 0.20518 0.20998 0.22499 0.22671 0.24514 Alpha virt. eigenvalues -- 0.24906 0.26067 0.26290 0.27542 0.49511 Alpha virt. eigenvalues -- 0.50684 0.51280 0.52096 0.52566 0.58922 Alpha virt. eigenvalues -- 0.60864 0.62244 0.63902 0.69534 0.71292 Alpha virt. eigenvalues -- 0.71567 0.75007 0.76611 0.82195 0.86353 Alpha virt. eigenvalues -- 0.88109 0.89325 0.90656 0.90739 0.90939 Alpha virt. eigenvalues -- 0.91058 0.91893 0.93293 0.93817 0.95623 Alpha virt. eigenvalues -- 0.96137 0.96669 0.98347 1.00136 1.00182 Alpha virt. eigenvalues -- 1.03123 1.04185 1.29737 1.39572 1.40760 Alpha virt. eigenvalues -- 1.48673 1.51016 1.61214 1.64459 1.68318 Alpha virt. eigenvalues -- 1.73042 1.73244 1.80683 1.87206 1.88107 Alpha virt. eigenvalues -- 1.93333 1.93982 1.98155 2.09107 2.10215 Alpha virt. eigenvalues -- 2.10597 2.11944 2.13179 2.24704 2.25021 Alpha virt. eigenvalues -- 2.25276 2.27159 2.27434 2.30951 2.36185 Alpha virt. eigenvalues -- 2.37096 2.49138 2.58281 2.69457 2.71672 Alpha virt. eigenvalues -- 2.74292 2.76363 4.13347 4.25660 4.31202 Alpha virt. eigenvalues -- 4.31311 4.45248 4.67657 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.584689 -0.031719 0.366229 -0.030527 0.003995 0.004677 2 H -0.031719 0.596387 0.364565 -0.031281 -0.000152 -0.000078 3 C 0.366229 0.364565 5.151475 0.369152 -0.004824 -0.007158 4 H -0.030527 -0.031281 0.369152 0.570313 -0.000050 -0.000081 5 H 0.003995 -0.000152 -0.004824 -0.000050 0.586145 0.005310 6 H 0.004677 -0.000078 -0.007158 -0.000081 0.005310 0.619735 7 H 0.000275 -0.000108 0.003297 0.002795 -0.000005 -0.004155 8 H -0.000139 0.004619 -0.004982 -0.000060 -0.031603 -0.000040 9 H -0.000030 0.000000 0.000086 -0.000067 -0.000003 -0.003262 10 C -0.004775 0.005513 -0.057202 -0.005541 -0.005171 0.367513 11 C -0.004620 -0.006049 -0.061958 0.005646 0.365594 -0.005611 12 C -0.000217 0.000089 -0.005358 0.001910 -0.000004 -0.039586 13 C -0.029559 -0.029606 0.387147 -0.027867 -0.029036 -0.035764 14 H -0.000067 -0.000029 0.005917 -0.000193 -0.030905 -0.000242 15 H 0.000054 -0.000022 -0.000453 0.000181 0.000003 0.005208 16 H -0.000036 -0.000186 0.006319 -0.000042 -0.000242 -0.037963 17 H -0.000029 -0.000186 -0.004728 0.003894 -0.000193 -0.000042 18 C 0.005800 -0.004549 -0.064549 -0.004730 0.005917 0.006319 19 H -0.000195 -0.000074 0.005800 -0.000029 -0.000067 -0.000036 20 H -0.000074 0.003929 -0.004551 -0.000186 -0.000029 -0.000186 7 8 9 10 11 12 1 H 0.000275 -0.000139 -0.000030 -0.004775 -0.004620 -0.000217 2 H -0.000108 0.004619 0.000000 0.005513 -0.006049 0.000089 3 C 0.003297 -0.004982 0.000086 -0.057202 -0.061958 -0.005358 4 H 0.002795 -0.000060 -0.000067 -0.005541 0.005646 0.001910 5 H -0.000005 -0.031603 -0.000003 -0.005171 0.365594 -0.000004 6 H -0.004155 -0.000040 -0.003262 0.367513 -0.005611 -0.039586 7 H 0.571140 0.000002 -0.030584 -0.034158 0.000059 0.377808 8 H 0.000002 0.599217 0.000002 0.005429 0.361133 -0.000164 9 H -0.030584 0.000002 0.566770 -0.026602 -0.000132 0.373318 10 C -0.034158 0.005429 -0.026602 5.017062 -0.057090 0.371015 11 C 0.000059 0.361133 -0.000132 -0.057090 5.158380 0.004611 12 C 0.377808 -0.000164 0.373318 0.371015 0.004611 5.074530 13 C -0.005784 -0.028270 0.004096 0.399513 0.386736 -0.037306 14 H 0.000003 -0.031602 -0.000003 -0.005173 0.365595 -0.000004 15 H -0.032640 0.000002 -0.030583 -0.034163 0.000060 0.377805 16 H 0.005208 -0.000040 -0.003269 0.367517 -0.005613 -0.039581 17 H 0.000181 -0.000060 -0.000067 -0.005541 0.005646 0.001908 18 C -0.000452 -0.004983 0.000087 -0.057201 -0.061964 -0.005364 19 H 0.000053 -0.000139 -0.000030 -0.004773 -0.004623 -0.000216 20 H -0.000022 0.004620 0.000000 0.005513 -0.006048 0.000089 13 14 15 16 17 18 1 H -0.029559 -0.000067 0.000054 -0.000036 -0.000029 0.005800 2 H -0.029606 -0.000029 -0.000022 -0.000186 -0.000186 -0.004549 3 C 0.387147 0.005917 -0.000453 0.006319 -0.004728 -0.064549 4 H -0.027867 -0.000193 0.000181 -0.000042 0.003894 -0.004730 5 H -0.029036 -0.030905 0.000003 -0.000242 -0.000193 0.005917 6 H -0.035764 -0.000242 0.005208 -0.037963 -0.000042 0.006319 7 H -0.005784 0.000003 -0.032640 0.005208 0.000181 -0.000452 8 H -0.028270 -0.031602 0.000002 -0.000040 -0.000060 -0.004983 9 H 0.004096 -0.000003 -0.030583 -0.003269 -0.000067 0.000087 10 C 0.399513 -0.005173 -0.034163 0.367517 -0.005541 -0.057201 11 C 0.386736 0.365595 0.000060 -0.005613 0.005646 -0.061964 12 C -0.037306 -0.000004 0.377805 -0.039581 0.001908 -0.005364 13 C 4.707950 -0.029037 -0.005786 -0.035764 -0.027865 0.387149 14 H -0.029037 0.586142 -0.000005 0.005312 -0.000050 -0.004824 15 H -0.005786 -0.000005 0.571140 -0.004145 0.002802 0.003296 16 H -0.035764 0.005312 -0.004145 0.619723 -0.000081 -0.007156 17 H -0.027865 -0.000050 0.002802 -0.000081 0.570318 0.369148 18 C 0.387149 -0.004824 0.003296 -0.007156 0.369148 5.151483 19 H -0.029558 0.003997 0.000274 0.004674 -0.030530 0.366230 20 H -0.029608 -0.000152 -0.000108 -0.000078 -0.031282 0.364564 19 20 1 H -0.000195 -0.000074 2 H -0.000074 0.003929 3 C 0.005800 -0.004551 4 H -0.000029 -0.000186 5 H -0.000067 -0.000029 6 H -0.000036 -0.000186 7 H 0.000053 -0.000022 8 H -0.000139 0.004620 9 H -0.000030 0.000000 10 C -0.004773 0.005513 11 C -0.004623 -0.006048 12 C -0.000216 0.000089 13 C -0.029558 -0.029608 14 H 0.003997 -0.000152 15 H 0.000274 -0.000108 16 H 0.004674 -0.000078 17 H -0.030530 -0.031282 18 C 0.366230 0.364564 19 H 0.584694 -0.031719 20 H -0.031719 0.596392 Mulliken atomic charges: 1 1 H 0.136269 2 H 0.128936 3 C -0.444225 4 H 0.146763 5 H 0.135318 6 H 0.125441 7 H 0.147086 8 H 0.127058 9 H 0.150272 10 C -0.241687 11 C -0.439754 12 C -0.455281 13 C 0.108222 14 H 0.135320 15 H 0.147082 16 H 0.125441 17 H 0.146758 18 C -0.444220 19 H 0.136266 20 H 0.128935 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.032257 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.009195 11 C -0.042058 12 C -0.010841 13 C 0.108222 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.032261 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.030939 2 H -0.036232 3 C 0.051985 4 H -0.020786 5 H -0.031787 6 H -0.059970 7 H -0.020616 8 H -0.043529 9 H -0.027874 10 C 0.120275 11 C 0.063734 12 C 0.064865 13 C 0.119215 14 H -0.031783 15 H -0.020608 16 H -0.059969 17 H -0.020787 18 C 0.051981 19 H -0.030939 20 H -0.036235 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.035972 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000335 11 C -0.043365 12 C -0.004233 13 C 0.119215 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.035980 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8145 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3674 Y= 0.0185 Z= -0.0001 Tot= 0.3679 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7630 YY= -41.6726 ZZ= -41.5912 XY= 0.2600 XZ= -0.0002 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0874 YY= 0.0030 ZZ= 0.0844 XY= 0.2600 XZ= -0.0002 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.7163 YYY= -0.3042 ZZZ= -0.0060 XYY= 1.4486 XXY= -0.9540 XXZ= 0.0008 XZZ= 1.0905 YZZ= 1.9091 YYZ= 0.0047 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -498.0379 YYYY= -243.1618 ZZZZ= -239.3633 XXXY= 9.4519 XXXZ= -0.0068 YYYX= -0.2509 YYYZ= 0.0035 ZZZX= 0.0051 ZZZY= -0.0021 XXYY= -122.2057 XXZZ= -124.1609 YYZZ= -79.5250 XXYZ= -0.0009 YYXZ= -0.0030 ZZXY= -2.3782 N-N= 2.648628931223D+02 E-N=-1.076649839468D+03 KE= 2.346366708871D+02 Exact polarizability: 68.654 0.387 62.085 0.000 0.000 62.204 Approx polarizability: 86.847 0.995 85.703 -0.001 0.000 86.097 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000106071 -0.000016211 0.000019769 2 1 -0.000244623 -0.000173902 0.000011496 3 6 0.000132826 -0.000013172 0.000009347 4 1 -0.000090430 0.000222859 -0.000003694 5 1 0.000073182 0.000046009 -0.000021330 6 1 -0.000045821 0.000015059 0.000004363 7 1 0.000097070 0.000096654 0.000035353 8 1 -0.000305763 -0.000203990 0.000000144 9 1 -0.000260339 -0.000201547 -0.000000408 10 6 0.000241785 0.000029569 -0.000006596 11 6 0.000062329 0.000029767 -0.000003683 12 6 -0.000013905 -0.000059441 0.000000795 13 6 0.000219782 0.000052201 0.000002402 14 1 0.000071010 0.000047021 0.000021572 15 1 0.000095041 0.000101026 -0.000034719 16 1 -0.000040915 0.000009883 0.000001853 17 1 -0.000089379 0.000223053 -0.000001784 18 6 0.000132875 -0.000018965 -0.000006522 19 1 0.000106255 -0.000013338 -0.000019181 20 1 -0.000247047 -0.000172537 -0.000009177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000305763 RMS 0.000113948 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083800572 A.U. after 8 cycles Convg = 0.6687D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 2 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 7.61D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19074 -10.17617 -10.16974 -10.16927 -10.16496 Alpha occ. eigenvalues -- -10.16496 -0.81609 -0.73101 -0.67783 -0.67555 Alpha occ. eigenvalues -- -0.61833 -0.52177 -0.45180 -0.45145 -0.42999 Alpha occ. eigenvalues -- -0.41765 -0.39401 -0.37648 -0.37012 -0.35806 Alpha occ. eigenvalues -- -0.35317 -0.33929 -0.31100 -0.30934 -0.30351 Alpha virt. eigenvalues -- 0.07646 0.12444 0.13321 0.13772 0.14450 Alpha virt. eigenvalues -- 0.14552 0.16072 0.17629 0.17879 0.19643 Alpha virt. eigenvalues -- 0.20515 0.20796 0.22590 0.22789 0.24534 Alpha virt. eigenvalues -- 0.24977 0.25893 0.26515 0.27316 0.49405 Alpha virt. eigenvalues -- 0.50723 0.51543 0.51970 0.52642 0.58868 Alpha virt. eigenvalues -- 0.60672 0.62220 0.63711 0.69683 0.71266 Alpha virt. eigenvalues -- 0.71533 0.75135 0.76576 0.82128 0.86444 Alpha virt. eigenvalues -- 0.88268 0.89044 0.90617 0.90778 0.91057 Alpha virt. eigenvalues -- 0.91219 0.91836 0.93333 0.93864 0.95760 Alpha virt. eigenvalues -- 0.96337 0.96736 0.98090 1.00016 1.00248 Alpha virt. eigenvalues -- 1.02979 1.04139 1.29489 1.39592 1.40786 Alpha virt. eigenvalues -- 1.48986 1.51074 1.60897 1.64372 1.68295 Alpha virt. eigenvalues -- 1.73256 1.73320 1.80592 1.87418 1.88209 Alpha virt. eigenvalues -- 1.93228 1.93651 1.97818 2.09256 2.10493 Alpha virt. eigenvalues -- 2.10499 2.12057 2.13070 2.24735 2.25164 Alpha virt. eigenvalues -- 2.25491 2.27443 2.27729 2.30793 2.35803 Alpha virt. eigenvalues -- 2.36629 2.49106 2.58397 2.69352 2.71889 Alpha virt. eigenvalues -- 2.74280 2.76286 4.13237 4.25479 4.31418 Alpha virt. eigenvalues -- 4.31661 4.44880 4.67742 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.590942 -0.031001 0.364862 -0.031115 0.004022 0.004772 2 H -0.031001 0.577550 0.368284 -0.030017 -0.000150 -0.000079 3 C 0.364862 0.368284 5.147652 0.369146 -0.004890 -0.006945 4 H -0.031115 -0.030017 0.369146 0.569324 -0.000051 -0.000090 5 H 0.004022 -0.000150 -0.004890 -0.000051 0.593352 0.005470 6 H 0.004772 -0.000079 -0.006945 -0.000090 0.005470 0.629774 7 H 0.000282 -0.000115 0.003413 0.002771 -0.000004 -0.004154 8 H -0.000138 0.004408 -0.004724 -0.000055 -0.030889 -0.000045 9 H -0.000031 0.000000 0.000090 -0.000059 -0.000003 -0.003336 10 C -0.005020 0.005480 -0.057525 -0.005655 -0.005399 0.365360 11 C -0.004768 -0.005832 -0.061904 0.005629 0.364032 -0.005591 12 C -0.000228 0.000086 -0.005414 0.001782 -0.000008 -0.040322 13 C -0.030068 -0.029130 0.388761 -0.027972 -0.029341 -0.035533 14 H -0.000069 -0.000022 0.005923 -0.000195 -0.032000 -0.000243 15 H 0.000052 -0.000021 -0.000429 0.000193 0.000002 0.005248 16 H -0.000036 -0.000184 0.006332 -0.000054 -0.000243 -0.039131 17 H -0.000028 -0.000179 -0.004781 0.003843 -0.000195 -0.000054 18 C 0.005801 -0.004403 -0.064135 -0.004784 0.005923 0.006332 19 H -0.000199 -0.000067 0.005801 -0.000028 -0.000069 -0.000036 20 H -0.000067 0.003726 -0.004404 -0.000179 -0.000022 -0.000184 7 8 9 10 11 12 1 H 0.000282 -0.000138 -0.000031 -0.005020 -0.004768 -0.000228 2 H -0.000115 0.004408 0.000000 0.005480 -0.005832 0.000086 3 C 0.003413 -0.004724 0.000090 -0.057525 -0.061904 -0.005414 4 H 0.002771 -0.000055 -0.000059 -0.005655 0.005629 0.001782 5 H -0.000004 -0.030889 -0.000003 -0.005399 0.364032 -0.000008 6 H -0.004154 -0.000045 -0.003336 0.365360 -0.005591 -0.040322 7 H 0.566907 0.000001 -0.031572 -0.033847 0.000065 0.378715 8 H 0.000001 0.581403 0.000002 0.005360 0.364945 -0.000160 9 H -0.031572 0.000002 0.587492 -0.027393 -0.000136 0.369827 10 C -0.033847 0.005360 -0.027393 5.023313 -0.057150 0.370391 11 C 0.000065 0.364945 -0.000136 -0.057150 5.157721 0.004679 12 C 0.378715 -0.000160 0.369827 0.370391 0.004679 5.076376 13 C -0.005576 -0.027690 0.004137 0.397763 0.386692 -0.036814 14 H 0.000002 -0.030890 -0.000003 -0.005402 0.364029 -0.000008 15 H -0.031884 0.000001 -0.031572 -0.033853 0.000066 0.378710 16 H 0.005247 -0.000045 -0.003343 0.365361 -0.005593 -0.040317 17 H 0.000192 -0.000055 -0.000059 -0.005655 0.005630 0.001780 18 C -0.000427 -0.004726 0.000090 -0.057524 -0.061911 -0.005420 19 H 0.000051 -0.000138 -0.000031 -0.005017 -0.004772 -0.000227 20 H -0.000021 0.004408 0.000000 0.005480 -0.005830 0.000087 13 14 15 16 17 18 1 H -0.030068 -0.000069 0.000052 -0.000036 -0.000028 0.005801 2 H -0.029130 -0.000022 -0.000021 -0.000184 -0.000179 -0.004403 3 C 0.388761 0.005923 -0.000429 0.006332 -0.004781 -0.064135 4 H -0.027972 -0.000195 0.000193 -0.000054 0.003843 -0.004784 5 H -0.029341 -0.032000 0.000002 -0.000243 -0.000195 0.005923 6 H -0.035533 -0.000243 0.005248 -0.039131 -0.000054 0.006332 7 H -0.005576 0.000002 -0.031884 0.005247 0.000192 -0.000427 8 H -0.027690 -0.030890 0.000001 -0.000045 -0.000055 -0.004726 9 H 0.004137 -0.000003 -0.031572 -0.003343 -0.000059 0.000090 10 C 0.397763 -0.005402 -0.033853 0.365361 -0.005655 -0.057524 11 C 0.386692 0.364029 0.000066 -0.005593 0.005630 -0.061911 12 C -0.036814 -0.000008 0.378710 -0.040317 0.001780 -0.005420 13 C 4.706628 -0.029343 -0.005578 -0.035533 -0.027969 0.388760 14 H -0.029343 0.593371 -0.000004 0.005472 -0.000051 -0.004891 15 H -0.005578 -0.000004 0.566917 -0.004145 0.002778 0.003412 16 H -0.035533 0.005472 -0.004145 0.629780 -0.000090 -0.006943 17 H -0.027969 -0.000051 0.002778 -0.000090 0.569334 0.369141 18 C 0.388760 -0.004891 0.003412 -0.006943 0.369141 5.147670 19 H -0.030067 0.004023 0.000281 0.004770 -0.031120 0.364859 20 H -0.029132 -0.000150 -0.000115 -0.000079 -0.030018 0.368283 19 20 1 H -0.000199 -0.000067 2 H -0.000067 0.003726 3 C 0.005801 -0.004404 4 H -0.000028 -0.000179 5 H -0.000069 -0.000022 6 H -0.000036 -0.000184 7 H 0.000051 -0.000021 8 H -0.000138 0.004408 9 H -0.000031 0.000000 10 C -0.005017 0.005480 11 C -0.004772 -0.005830 12 C -0.000227 0.000087 13 C -0.030067 -0.029132 14 H 0.004023 -0.000150 15 H 0.000281 -0.000115 16 H 0.004770 -0.000079 17 H -0.031120 -0.030018 18 C 0.364859 0.368283 19 H 0.590966 -0.031002 20 H -0.031002 0.577557 Mulliken atomic charges: 1 1 H 0.132037 2 H 0.141664 3 C -0.445112 4 H 0.147565 5 H 0.130463 6 H 0.118785 7 H 0.149952 8 H 0.139027 9 H 0.135899 10 C -0.239067 11 C -0.440001 12 C -0.453514 13 C 0.107005 14 H 0.130451 15 H 0.149940 16 H 0.118773 17 H 0.147556 18 C -0.445107 19 H 0.132022 20 H 0.141662 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.023846 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001509 11 C -0.040061 12 C -0.017722 13 C 0.107005 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.023867 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.033771 2 H -0.025590 3 C 0.049857 4 H -0.020335 5 H -0.035597 6 H -0.065370 7 H -0.018413 8 H -0.033664 9 H -0.040884 10 C 0.122750 11 C 0.062983 12 C 0.067163 13 C 0.120126 14 H -0.035605 15 H -0.018411 16 H -0.065378 17 H -0.020341 18 C 0.049857 19 H -0.033782 20 H -0.025595 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.029839 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.007998 11 C -0.041883 12 C -0.010546 13 C 0.120126 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.029861 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0362 Y= -0.2815 Z= -0.0001 Tot= 0.2838 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7697 YY= -41.6784 ZZ= -41.6057 XY= 0.2812 XZ= -0.0002 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0851 YY= 0.0062 ZZ= 0.0789 XY= 0.2812 XZ= -0.0002 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0846 YYY= -1.4511 ZZZ= -0.0058 XYY= 0.9336 XXY= -1.9098 XXZ= 0.0010 XZZ= 0.7694 YZZ= 1.3987 YYZ= 0.0043 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -500.0826 YYYY= -243.2535 ZZZZ= -239.6377 XXXY= 8.5239 XXXZ= -0.0067 YYYX= 0.1738 YYYZ= 0.0041 ZZZX= 0.0045 ZZZY= -0.0028 XXYY= -122.2907 XXZZ= -123.8465 YYZZ= -79.2759 XXYZ= -0.0008 YYXZ= -0.0026 ZZXY= -2.0226 N-N= 2.648628931223D+02 E-N=-1.076649390947D+03 KE= 2.346368244268D+02 Exact polarizability: 68.542 0.339 62.110 0.000 0.000 62.287 Approx polarizability: 86.655 0.916 85.741 -0.001 0.000 86.234 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000019696 0.000045708 -0.000121699 2 1 0.000217656 -0.000005424 0.000014991 3 6 -0.000004290 -0.000083461 0.000054215 4 1 -0.000231298 0.000094088 0.000015001 5 1 -0.000001692 0.000076364 -0.000234352 6 1 -0.000027876 0.000124160 -0.000249742 7 1 -0.000029946 0.000059853 0.000181509 8 1 0.000104072 0.000014620 -0.000000197 9 1 0.000161843 0.000058737 -0.000000580 10 6 -0.000019281 -0.000207143 -0.000006648 11 6 -0.000081015 -0.000128877 -0.000003689 12 6 -0.000079053 -0.000160211 0.000000745 13 6 0.000029268 -0.000200136 0.000002418 14 1 -0.000003775 0.000078197 0.000234919 15 1 -0.000031961 0.000063889 -0.000180720 16 1 -0.000023007 0.000119842 0.000256088 17 1 -0.000230118 0.000094057 -0.000020338 18 6 -0.000004216 -0.000089410 -0.000051438 19 1 0.000019866 0.000049187 0.000122512 20 1 0.000215127 -0.000004038 -0.000012994 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256088 RMS 0.000116254 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083825594 A.U. after 8 cycles Convg = 0.6002D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 1 vectors were produced by pass 11. 1 vectors were produced by pass 12. Inv2: IOpt= 1 Iter= 1 AM= 6.32D-16 Conv= 1.00D-12. Inverted reduced A of dimension 35 with in-core refinement. Isotropic polarizability for W= 0.000000 64.30 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19079 -10.17258 -10.16930 -10.16909 -10.16908 Alpha occ. eigenvalues -- -10.16459 -0.81587 -0.72980 -0.67937 -0.67676 Alpha occ. eigenvalues -- -0.61664 -0.52186 -0.45216 -0.45041 -0.43085 Alpha occ. eigenvalues -- -0.41738 -0.39287 -0.37752 -0.37350 -0.35853 Alpha occ. eigenvalues -- -0.35148 -0.33876 -0.31105 -0.30889 -0.30284 Alpha virt. eigenvalues -- 0.07649 0.12385 0.13547 0.13658 0.14226 Alpha virt. eigenvalues -- 0.14680 0.16169 0.17695 0.17705 0.19672 Alpha virt. eigenvalues -- 0.20504 0.20953 0.22636 0.22670 0.24293 Alpha virt. eigenvalues -- 0.25139 0.26036 0.26234 0.27468 0.49484 Alpha virt. eigenvalues -- 0.50718 0.51497 0.51914 0.52538 0.58773 Alpha virt. eigenvalues -- 0.60653 0.62292 0.63931 0.69658 0.71197 Alpha virt. eigenvalues -- 0.71619 0.75110 0.76622 0.82112 0.86367 Alpha virt. eigenvalues -- 0.88117 0.89162 0.90624 0.90777 0.91119 Alpha virt. eigenvalues -- 0.91166 0.91635 0.93439 0.93882 0.95712 Alpha virt. eigenvalues -- 0.96164 0.97085 0.98338 0.99890 1.00239 Alpha virt. eigenvalues -- 1.02773 1.04047 1.29455 1.39610 1.40810 Alpha virt. eigenvalues -- 1.48631 1.51415 1.61047 1.64396 1.68211 Alpha virt. eigenvalues -- 1.73182 1.73334 1.80662 1.87256 1.88321 Alpha virt. eigenvalues -- 1.93423 1.93723 1.97913 2.09226 2.10218 Alpha virt. eigenvalues -- 2.10574 2.11960 2.13170 2.24783 2.25245 Alpha virt. eigenvalues -- 2.25592 2.27307 2.27408 2.30884 2.35873 Alpha virt. eigenvalues -- 2.36707 2.49109 2.58391 2.69420 2.71698 Alpha virt. eigenvalues -- 2.74348 2.76475 4.13259 4.25485 4.31247 Alpha virt. eigenvalues -- 4.31621 4.45082 4.67761 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.579683 -0.030905 0.367238 -0.031368 0.003891 0.004651 2 H -0.030905 0.592107 0.365496 -0.032209 -0.000151 -0.000073 3 C 0.367238 0.365496 5.155200 0.365473 -0.004917 -0.007019 4 H -0.031368 -0.032209 0.365473 0.588453 -0.000046 -0.000081 5 H 0.003891 -0.000151 -0.004917 -0.000046 0.576031 0.005164 6 H 0.004651 -0.000073 -0.007019 -0.000081 0.005164 0.611219 7 H 0.000298 -0.000118 0.003292 0.002800 -0.000004 -0.004142 8 H -0.000137 0.004535 -0.005150 -0.000056 -0.030690 -0.000037 9 H -0.000030 0.000001 0.000087 -0.000065 -0.000003 -0.003241 10 C -0.004629 0.005489 -0.057305 -0.005670 -0.005298 0.369168 11 C -0.004397 -0.005814 -0.061857 0.005691 0.367578 -0.005313 12 C -0.000220 0.000086 -0.005638 0.001799 0.000002 -0.039966 13 C -0.029233 -0.029249 0.385765 -0.028257 -0.029205 -0.035195 14 H -0.000063 -0.000028 0.005858 -0.000196 -0.029856 -0.000243 15 H 0.000055 -0.000022 -0.000431 0.000202 0.000003 0.005230 16 H -0.000034 -0.000183 0.006279 -0.000051 -0.000243 -0.036744 17 H -0.000035 -0.000191 -0.004914 0.004087 -0.000196 -0.000051 18 C 0.005798 -0.004430 -0.064801 -0.004916 0.005858 0.006279 19 H -0.000193 -0.000073 0.005798 -0.000035 -0.000063 -0.000034 20 H -0.000073 0.003935 -0.004433 -0.000191 -0.000028 -0.000183 7 8 9 10 11 12 1 H 0.000298 -0.000137 -0.000030 -0.004629 -0.004397 -0.000220 2 H -0.000118 0.004535 0.000001 0.005489 -0.005814 0.000086 3 C 0.003292 -0.005150 0.000087 -0.057305 -0.061857 -0.005638 4 H 0.002800 -0.000056 -0.000065 -0.005670 0.005691 0.001799 5 H -0.000004 -0.030690 -0.000003 -0.005298 0.367578 0.000002 6 H -0.004142 -0.000037 -0.003241 0.369168 -0.005313 -0.039966 7 H 0.581401 0.000002 -0.031434 -0.033936 0.000056 0.375940 8 H 0.000002 0.590748 0.000002 0.005387 0.362994 -0.000167 9 H -0.031434 0.000002 0.571573 -0.026443 -0.000128 0.373077 10 C -0.033936 0.005387 -0.026443 5.016038 -0.057158 0.368662 11 C 0.000056 0.362994 -0.000128 -0.057158 5.148125 0.004627 12 C 0.375940 -0.000167 0.373077 0.368662 0.004627 5.080867 13 C -0.005707 -0.028538 0.004027 0.399661 0.390784 -0.036659 14 H 0.000003 -0.030688 -0.000003 -0.005300 0.367583 0.000002 15 H -0.033832 0.000002 -0.031432 -0.033939 0.000056 0.375939 16 H 0.005230 -0.000037 -0.003247 0.369177 -0.005314 -0.039959 17 H 0.000202 -0.000056 -0.000066 -0.005671 0.005691 0.001797 18 C -0.000429 -0.005151 0.000087 -0.057303 -0.061863 -0.005644 19 H 0.000055 -0.000137 -0.000030 -0.004627 -0.004400 -0.000219 20 H -0.000022 0.004535 0.000001 0.005489 -0.005813 0.000086 13 14 15 16 17 18 1 H -0.029233 -0.000063 0.000055 -0.000034 -0.000035 0.005798 2 H -0.029249 -0.000028 -0.000022 -0.000183 -0.000191 -0.004430 3 C 0.385765 0.005858 -0.000431 0.006279 -0.004914 -0.064801 4 H -0.028257 -0.000196 0.000202 -0.000051 0.004087 -0.004916 5 H -0.029205 -0.029856 0.000003 -0.000243 -0.000196 0.005858 6 H -0.035195 -0.000243 0.005230 -0.036744 -0.000051 0.006279 7 H -0.005707 0.000003 -0.033832 0.005230 0.000202 -0.000429 8 H -0.028538 -0.030688 0.000002 -0.000037 -0.000056 -0.005151 9 H 0.004027 -0.000003 -0.031432 -0.003247 -0.000066 0.000087 10 C 0.399661 -0.005300 -0.033939 0.369177 -0.005671 -0.057303 11 C 0.390784 0.367583 0.000056 -0.005314 0.005691 -0.061863 12 C -0.036659 0.000002 0.375939 -0.039959 0.001797 -0.005644 13 C 4.705998 -0.029205 -0.005709 -0.035194 -0.028255 0.385772 14 H -0.029205 0.576009 -0.000004 0.005165 -0.000046 -0.004917 15 H -0.005709 -0.000004 0.581385 -0.004133 0.002807 0.003291 16 H -0.035194 0.005165 -0.004133 0.611186 -0.000081 -0.007016 17 H -0.028255 -0.000046 0.002807 -0.000081 0.588454 0.365469 18 C 0.385772 -0.004917 0.003291 -0.007016 0.365469 5.155195 19 H -0.029231 0.003892 0.000297 0.004648 -0.031369 0.367245 20 H -0.029251 -0.000151 -0.000119 -0.000073 -0.032210 0.365495 19 20 1 H -0.000193 -0.000073 2 H -0.000073 0.003935 3 C 0.005798 -0.004433 4 H -0.000035 -0.000191 5 H -0.000063 -0.000028 6 H -0.000034 -0.000183 7 H 0.000055 -0.000022 8 H -0.000137 0.004535 9 H -0.000030 0.000001 10 C -0.004627 0.005489 11 C -0.004400 -0.005813 12 C -0.000219 0.000086 13 C -0.029231 -0.029251 14 H 0.003892 -0.000151 15 H 0.000297 -0.000119 16 H 0.004648 -0.000073 17 H -0.031369 -0.032210 18 C 0.367245 0.365495 19 H 0.579659 -0.030903 20 H -0.030903 0.592111 Mulliken atomic charges: 1 1 H 0.139704 2 H 0.131798 3 C -0.444022 4 H 0.134636 5 H 0.142172 6 H 0.130610 7 H 0.140348 8 H 0.132639 9 H 0.147268 10 C -0.241791 11 C -0.441130 12 C -0.454414 13 C 0.106880 14 H 0.142187 15 H 0.140355 16 H 0.130624 17 H 0.134634 18 C -0.444019 19 H 0.139721 20 H 0.131798 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.037883 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.019443 11 C -0.024132 12 C -0.026443 13 C 0.106880 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.037865 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.028533 2 H -0.034136 3 C 0.052894 4 H -0.030696 5 H -0.025552 6 H -0.055078 7 H -0.026386 8 H -0.037859 9 H -0.032064 10 C 0.116103 11 C 0.059424 12 C 0.068742 13 C 0.120575 14 H -0.025538 15 H -0.026369 16 H -0.055066 17 H -0.030695 18 C 0.052886 19 H -0.028517 20 H -0.034136 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.040470 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.005959 11 C -0.029525 12 C -0.016077 13 C 0.120575 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.040462 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8225 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0393 Y= 0.3151 Z= 0.0000 Tot= 0.3175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7989 YY= -41.6681 ZZ= -41.5704 XY= 0.2652 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1198 YY= 0.0110 ZZ= 0.1087 XY= 0.2652 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6849 YYY= 0.9408 ZZZ= -0.0062 XYY= 0.8680 XXY= -0.3286 XXZ= 0.0008 XZZ= 0.6606 YZZ= 2.4182 YYZ= 0.0049 XYZ= -0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.6026 YYYY= -243.1076 ZZZZ= -239.0811 XXXY= 9.1279 XXXZ= -0.0062 YYYX= -0.4671 YYYZ= 0.0031 ZZZX= 0.0044 ZZZY= -0.0015 XXYY= -121.7498 XXZZ= -124.1362 YYZZ= -79.7272 XXYZ= -0.0013 YYXZ= -0.0027 ZZXY= -2.2588 N-N= 2.648628931223D+02 E-N=-1.076649868312D+03 KE= 2.346366504990D+02 Exact polarizability: 68.671 0.306 62.094 0.000 0.000 62.134 Approx polarizability: 86.876 0.860 85.725 -0.001 0.000 85.987 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020607 -0.000042696 0.000120885 2 1 -0.000213617 -0.000012086 -0.000014902 3 6 0.000002326 0.000088020 -0.000054004 4 1 0.000241189 -0.000108209 -0.000020202 5 1 -0.000001251 -0.000067461 0.000229270 6 1 0.000018735 -0.000101033 0.000249352 7 1 0.000036261 -0.000066268 -0.000182421 8 1 -0.000102887 -0.000029020 0.000000073 9 1 -0.000158921 -0.000039391 -0.000000410 10 6 0.000011474 0.000207051 -0.000006494 11 6 0.000071385 0.000117990 -0.000003626 12 6 0.000080875 0.000164098 0.000000842 13 6 -0.000027454 0.000201066 0.000002484 14 1 -0.000003535 -0.000067268 -0.000229104 15 1 0.000034115 -0.000061323 0.000182967 16 1 0.000023743 -0.000107080 -0.000243278 17 1 0.000242250 -0.000107855 0.000015628 18 6 0.000002401 0.000082565 0.000056734 19 1 -0.000020469 -0.000040505 -0.000120862 20 1 -0.000216014 -0.000010595 0.000017069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000249352 RMS 0.000115369 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083813316 A.U. after 8 cycles Convg = 0.6095D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19077 -10.17437 -10.16996 -10.16952 -10.16693 Alpha occ. eigenvalues -- -10.16409 -0.81598 -0.73041 -0.67909 -0.67567 Alpha occ. eigenvalues -- -0.61749 -0.52182 -0.45203 -0.45088 -0.43046 Alpha occ. eigenvalues -- -0.41744 -0.39352 -0.37757 -0.37119 -0.35834 Alpha occ. eigenvalues -- -0.35226 -0.33904 -0.31108 -0.30908 -0.30317 Alpha virt. eigenvalues -- 0.07647 0.12405 0.13435 0.13759 0.14297 Alpha virt. eigenvalues -- 0.14626 0.16090 0.17639 0.17845 0.19632 Alpha virt. eigenvalues -- 0.20559 0.20862 0.22614 0.22695 0.24429 Alpha virt. eigenvalues -- 0.25058 0.25964 0.26379 0.27391 0.49443 Alpha virt. eigenvalues -- 0.50725 0.51520 0.51939 0.52588 0.58823 Alpha virt. eigenvalues -- 0.60658 0.62262 0.63821 0.69668 0.71217 Alpha virt. eigenvalues -- 0.71593 0.75122 0.76600 0.82118 0.86406 Alpha virt. eigenvalues -- 0.88190 0.89106 0.90580 0.90804 0.91083 Alpha virt. eigenvalues -- 0.91199 0.91742 0.93360 0.93916 0.95731 Alpha virt. eigenvalues -- 0.96237 0.96910 0.98226 1.00062 1.00129 Alpha virt. eigenvalues -- 1.02867 1.04105 1.29471 1.39602 1.40798 Alpha virt. eigenvalues -- 1.48806 1.51246 1.60972 1.64385 1.68253 Alpha virt. eigenvalues -- 1.73242 1.73304 1.80627 1.87333 1.88269 Alpha virt. eigenvalues -- 1.93325 1.93688 1.97866 2.09236 2.10328 Alpha virt. eigenvalues -- 2.10564 2.12012 2.13121 2.24757 2.25191 Alpha virt. eigenvalues -- 2.25563 2.27346 2.27587 2.30843 2.35838 Alpha virt. eigenvalues -- 2.36668 2.49107 2.58394 2.69385 2.71792 Alpha virt. eigenvalues -- 2.74316 2.76381 4.13248 4.25481 4.31324 Alpha virt. eigenvalues -- 4.31650 4.44981 4.67751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.573320 -0.030150 0.368449 -0.030481 0.003830 0.004569 2 H -0.030150 0.582554 0.367266 -0.031014 -0.000149 -0.000071 3 C 0.368449 0.367266 5.145974 0.367654 -0.004733 -0.006777 4 H -0.030481 -0.031014 0.367654 0.577170 -0.000045 -0.000090 5 H 0.003830 -0.000149 -0.004733 -0.000045 0.574554 0.005204 6 H 0.004569 -0.000071 -0.006777 -0.000090 0.005204 0.610485 7 H 0.000280 -0.000118 0.003365 0.002776 -0.000004 -0.004090 8 H -0.000135 0.004426 -0.004894 -0.000055 -0.030059 -0.000036 9 H -0.000030 0.000000 0.000092 -0.000058 -0.000003 -0.003313 10 C -0.004761 0.005476 -0.057379 -0.005761 -0.005202 0.369403 11 C -0.004561 -0.005911 -0.061653 0.005642 0.367916 -0.005328 12 C -0.000227 0.000086 -0.005459 0.001814 -0.000001 -0.039457 13 C -0.029554 -0.029387 0.389313 -0.028403 -0.028922 -0.035007 14 H -0.000062 -0.000023 0.005914 -0.000198 -0.030916 -0.000243 15 H 0.000052 -0.000021 -0.000434 0.000190 0.000003 0.005244 16 H -0.000030 -0.000186 0.006313 -0.000053 -0.000242 -0.037924 17 H -0.000033 -0.000185 -0.004703 0.003964 -0.000193 -0.000052 18 C 0.005758 -0.004560 -0.064464 -0.004989 0.005866 0.006298 19 H -0.000196 -0.000070 0.005838 -0.000031 -0.000070 -0.000040 20 H -0.000070 0.003830 -0.004270 -0.000185 -0.000027 -0.000181 7 8 9 10 11 12 1 H 0.000280 -0.000135 -0.000030 -0.004761 -0.004561 -0.000227 2 H -0.000118 0.004426 0.000000 0.005476 -0.005911 0.000086 3 C 0.003365 -0.004894 0.000092 -0.057379 -0.061653 -0.005459 4 H 0.002776 -0.000055 -0.000058 -0.005761 0.005642 0.001814 5 H -0.000004 -0.030059 -0.000003 -0.005202 0.367916 -0.000001 6 H -0.004090 -0.000036 -0.003313 0.369403 -0.005328 -0.039457 7 H 0.564111 0.000001 -0.030757 -0.033341 0.000061 0.378947 8 H 0.000001 0.586065 0.000002 0.005373 0.363987 -0.000163 9 H -0.030757 0.000002 0.579474 -0.026917 -0.000132 0.371499 10 C -0.033341 0.005373 -0.026917 5.019593 -0.057162 0.369568 11 C 0.000061 0.363987 -0.000132 -0.057162 5.152840 0.004653 12 C 0.378947 -0.000163 0.371499 0.369568 0.004653 5.078592 13 C -0.005517 -0.028115 0.004082 0.398762 0.388818 -0.036734 14 H 0.000002 -0.031525 -0.000003 -0.005497 0.363679 -0.000005 15 H -0.032849 0.000002 -0.032256 -0.034456 0.000061 0.375647 16 H 0.005234 -0.000046 -0.003269 0.365124 -0.005576 -0.040832 17 H 0.000204 -0.000056 -0.000066 -0.005573 0.005680 0.001767 18 C -0.000425 -0.004977 0.000085 -0.057444 -0.062116 -0.005598 19 H 0.000054 -0.000139 -0.000031 -0.004882 -0.004604 -0.000219 20 H -0.000021 0.004516 0.000000 0.005495 -0.005739 0.000086 13 14 15 16 17 18 1 H -0.029554 -0.000062 0.000052 -0.000030 -0.000033 0.005758 2 H -0.029387 -0.000023 -0.000021 -0.000186 -0.000185 -0.004560 3 C 0.389313 0.005914 -0.000434 0.006313 -0.004703 -0.064464 4 H -0.028403 -0.000198 0.000190 -0.000053 0.003964 -0.004989 5 H -0.028922 -0.030916 0.000003 -0.000242 -0.000193 0.005866 6 H -0.035007 -0.000243 0.005244 -0.037924 -0.000052 0.006298 7 H -0.005517 0.000002 -0.032849 0.005234 0.000204 -0.000425 8 H -0.028115 -0.031525 0.000002 -0.000046 -0.000056 -0.004977 9 H 0.004082 -0.000003 -0.032256 -0.003269 -0.000066 0.000085 10 C 0.398762 -0.005497 -0.034456 0.365124 -0.005573 -0.057444 11 C 0.388818 0.363679 0.000061 -0.005576 0.005680 -0.062116 12 C -0.036734 -0.000005 0.375647 -0.040832 0.001767 -0.005598 13 C 4.706305 -0.029631 -0.005767 -0.035724 -0.027824 0.385090 14 H -0.029631 0.594831 -0.000004 0.005428 -0.000053 -0.005083 15 H -0.005767 -0.000004 0.584283 -0.004197 0.002801 0.003337 16 H -0.035724 0.005428 -0.004197 0.630480 -0.000081 -0.007193 17 H -0.027824 -0.000053 0.002801 -0.000081 0.580469 0.367072 18 C 0.385090 -0.005083 0.003337 -0.007193 0.367072 5.157028 19 H -0.029729 0.004086 0.000300 0.004855 -0.032016 0.363475 20 H -0.028995 -0.000152 -0.000116 -0.000081 -0.031201 0.366571 19 20 1 H -0.000196 -0.000070 2 H -0.000070 0.003830 3 C 0.005838 -0.004270 4 H -0.000031 -0.000185 5 H -0.000070 -0.000027 6 H -0.000040 -0.000181 7 H 0.000054 -0.000021 8 H -0.000139 0.004516 9 H -0.000031 0.000000 10 C -0.004882 0.005495 11 C -0.004604 -0.005739 12 C -0.000219 0.000086 13 C -0.029729 -0.028995 14 H 0.004086 -0.000152 15 H 0.000300 -0.000116 16 H 0.004855 -0.000081 17 H -0.032016 -0.031201 18 C 0.363475 0.366571 19 H 0.597540 -0.031766 20 H -0.031766 0.587033 Mulliken atomic charges: 1 1 H 0.144032 2 H 0.138207 3 C -0.445413 4 H 0.142152 5 H 0.143192 6 H 0.131406 7 H 0.152087 8 H 0.135831 9 H 0.141602 10 C -0.240420 11 C -0.440555 12 C -0.453965 13 C 0.106941 14 H 0.129453 15 H 0.138183 16 H 0.118001 17 H 0.140076 18 C -0.443731 19 H 0.127647 20 H 0.135272 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.021021 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008987 11 C -0.032079 12 C -0.022093 13 C 0.106941 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.040735 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.024239 2 H -0.028144 3 C 0.049104 4 H -0.024256 5 H -0.025164 6 H -0.055109 7 H -0.017117 8 H -0.035763 9 H -0.036460 10 C 0.119425 11 C 0.061212 12 C 0.067958 13 C 0.120351 14 H -0.035977 15 H -0.027696 16 H -0.065328 17 H -0.026744 18 C 0.053635 19 H -0.038123 20 H -0.031566 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.027535 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001011 11 C -0.035692 12 C -0.013315 13 C 0.120351 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.042798 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0378 Y= 0.0167 Z= -0.2989 Tot= 0.3017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7838 YY= -41.6725 ZZ= -41.5893 XY= 0.2735 XZ= 0.0108 YZ= -0.0185 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1019 YY= 0.0094 ZZ= 0.0926 XY= 0.2735 XZ= 0.0108 YZ= -0.0185 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8844 YYY= -0.2566 ZZZ= -1.3414 XYY= 0.9008 XXY= -1.1188 XXZ= -0.6280 XZZ= 0.7152 YZZ= 1.9081 YYZ= -0.5015 XYZ= 0.0575 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8350 YYYY= -243.1751 ZZZZ= -239.3743 XXXY= 8.8288 XXXZ= -0.3246 YYYX= -0.1460 YYYZ= -0.1653 ZZZX= 0.3527 ZZZY= 0.2852 XXYY= -122.0177 XXZZ= -123.9922 YYZZ= -79.5002 XXYZ= -0.0442 YYXZ= 0.1442 ZZXY= -2.1404 N-N= 2.648628931223D+02 E-N=-1.076649623265D+03 KE= 2.346367355878D+02 Exact polarizability: 68.605 0.323 62.101 0.005 0.077 62.213 Approx polarizability: 86.763 0.889 85.730 0.013 0.119 86.116 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000036822 -0.000209743 0.000226414 2 1 0.000061487 0.000043278 -0.000074158 3 6 -0.000004906 0.000069363 -0.000073170 4 1 -0.000035221 0.000047244 -0.000058031 5 1 -0.000043988 -0.000182582 0.000169562 6 1 0.000019117 -0.000193245 0.000183736 7 1 0.000010023 0.000177952 0.000151277 8 1 0.000000444 -0.000003952 -0.000110511 9 1 0.000000168 0.000003720 -0.000118263 10 6 -0.000004652 -0.000003360 -0.000231239 11 6 -0.000004168 -0.000009864 -0.000166630 12 6 0.000002793 0.000007173 -0.000236606 13 6 -0.000000060 0.000008261 -0.000254485 14 1 0.000038790 0.000183839 0.000183039 15 1 -0.000005593 -0.000174941 0.000164705 16 1 -0.000023097 0.000202112 0.000197093 17 1 0.000043989 -0.000044756 -0.000057504 18 6 0.000004119 -0.000089483 -0.000077240 19 1 0.000035785 0.000216419 0.000252146 20 1 -0.000058208 -0.000047435 -0.000070134 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254485 RMS 0.000122045 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Standard basis: 6-31G(d) (6D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 118 basis functions, 224 primitive gaussians, 118 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 264.8628931223 Hartrees. NAtoms= 20 NActive= 20 NUniq= 20 SFac= 1.00D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 118 RedAO= T NBF= 118 NBsUse= 118 1.00D-06 NBFU= 118 The nuclear repulsion energy is now 264.8628931223 hartrees. Initial guess read from the read-write file: Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB+HF-LYP) = -237.083813243 A.U. after 8 cycles Convg = 0.6130D-08 -V/T = 2.0104 S**2 = 0.0000 Range of M.O.s used for correlation: 1 118 NBasis= 118 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 118 NOA= 25 NOB= 25 NVA= 93 NVB= 93 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 centers at a time, making 1 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. Differentiating once with respect to electric field. with respect to dipole field. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.18D-16 Conv= 1.00D-12. Inverted reduced A of dimension 36 with in-core refinement. Isotropic polarizability for W= 0.000000 64.31 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -10.19077 -10.17438 -10.16996 -10.16952 -10.16693 Alpha occ. eigenvalues -- -10.16408 -0.81598 -0.73041 -0.67909 -0.67566 Alpha occ. eigenvalues -- -0.61749 -0.52182 -0.45203 -0.45088 -0.43046 Alpha occ. eigenvalues -- -0.41744 -0.39352 -0.37757 -0.37119 -0.35834 Alpha occ. eigenvalues -- -0.35226 -0.33904 -0.31108 -0.30908 -0.30317 Alpha virt. eigenvalues -- 0.07647 0.12406 0.13435 0.13760 0.14297 Alpha virt. eigenvalues -- 0.14625 0.16090 0.17638 0.17846 0.19632 Alpha virt. eigenvalues -- 0.20558 0.20862 0.22614 0.22696 0.24430 Alpha virt. eigenvalues -- 0.25058 0.25964 0.26379 0.27392 0.49443 Alpha virt. eigenvalues -- 0.50724 0.51521 0.51939 0.52588 0.58823 Alpha virt. eigenvalues -- 0.60658 0.62262 0.63821 0.69668 0.71217 Alpha virt. eigenvalues -- 0.71593 0.75122 0.76600 0.82118 0.86406 Alpha virt. eigenvalues -- 0.88190 0.89106 0.90578 0.90806 0.91084 Alpha virt. eigenvalues -- 0.91198 0.91743 0.93360 0.93916 0.95731 Alpha virt. eigenvalues -- 0.96237 0.96909 0.98226 1.00062 1.00130 Alpha virt. eigenvalues -- 1.02867 1.04105 1.29471 1.39602 1.40798 Alpha virt. eigenvalues -- 1.48806 1.51246 1.60972 1.64385 1.68253 Alpha virt. eigenvalues -- 1.73242 1.73303 1.80627 1.87333 1.88269 Alpha virt. eigenvalues -- 1.93325 1.93687 1.97866 2.09236 2.10329 Alpha virt. eigenvalues -- 2.10563 2.12012 2.13120 2.24757 2.25190 Alpha virt. eigenvalues -- 2.25563 2.27346 2.27588 2.30843 2.35838 Alpha virt. eigenvalues -- 2.36668 2.49107 2.58394 2.69385 2.71792 Alpha virt. eigenvalues -- 2.74316 2.76381 4.13248 4.25481 4.31325 Alpha virt. eigenvalues -- 4.31649 4.44981 4.67751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.597550 -0.031767 0.363470 -0.032013 0.004085 0.004857 2 H -0.031767 0.587017 0.366573 -0.031197 -0.000152 -0.000081 3 C 0.363470 0.366573 5.157014 0.367081 -0.005082 -0.007196 4 H -0.032013 -0.031197 0.367081 0.580441 -0.000053 -0.000081 5 H 0.004085 -0.000152 -0.005082 -0.000053 0.594851 0.005427 6 H 0.004857 -0.000081 -0.007196 -0.000081 0.005427 0.630513 7 H 0.000301 -0.000116 0.003338 0.002794 -0.000004 -0.004207 8 H -0.000140 0.004515 -0.004975 -0.000056 -0.031526 -0.000046 9 H -0.000031 0.000000 0.000085 -0.000066 -0.000003 -0.003263 10 C -0.004885 0.005495 -0.057445 -0.005572 -0.005495 0.365115 11 C -0.004600 -0.005740 -0.062110 0.005680 0.363674 -0.005574 12 C -0.000220 0.000086 -0.005592 0.001769 -0.000005 -0.040838 13 C -0.029731 -0.028993 0.385090 -0.027826 -0.029630 -0.035725 14 H -0.000070 -0.000027 0.005866 -0.000193 -0.030918 -0.000242 15 H 0.000054 -0.000021 -0.000426 0.000205 0.000002 0.005234 16 H -0.000040 -0.000181 0.006298 -0.000052 -0.000244 -0.037927 17 H -0.000031 -0.000185 -0.004987 0.003964 -0.000198 -0.000053 18 C 0.005838 -0.004268 -0.064464 -0.004705 0.005915 0.006313 19 H -0.000196 -0.000070 0.005758 -0.000033 -0.000062 -0.000030 20 H -0.000070 0.003830 -0.004562 -0.000185 -0.000024 -0.000186 7 8 9 10 11 12 1 H 0.000301 -0.000140 -0.000031 -0.004885 -0.004600 -0.000220 2 H -0.000116 0.004515 0.000000 0.005495 -0.005740 0.000086 3 C 0.003338 -0.004975 0.000085 -0.057445 -0.062110 -0.005592 4 H 0.002794 -0.000056 -0.000066 -0.005572 0.005680 0.001769 5 H -0.000004 -0.031526 -0.000003 -0.005495 0.363674 -0.000005 6 H -0.004207 -0.000046 -0.003263 0.365115 -0.005574 -0.040838 7 H 0.584276 0.000002 -0.032257 -0.034452 0.000061 0.375652 8 H 0.000002 0.586055 0.000002 0.005373 0.363989 -0.000163 9 H -0.032257 0.000002 0.579480 -0.026918 -0.000132 0.371497 10 C -0.034452 0.005373 -0.026918 5.019600 -0.057162 0.369570 11 C 0.000061 0.363989 -0.000132 -0.057162 5.152849 0.004653 12 C 0.375652 -0.000163 0.371497 0.369570 0.004653 5.078587 13 C -0.005765 -0.028114 0.004082 0.398760 0.388814 -0.036735 14 H 0.000003 -0.030059 -0.000003 -0.005204 0.367913 -0.000001 15 H -0.032848 0.000001 -0.030756 -0.033345 0.000061 0.378945 16 H 0.005243 -0.000036 -0.003319 0.369404 -0.005329 -0.039451 17 H 0.000189 -0.000055 -0.000058 -0.005761 0.005643 0.001811 18 C -0.000433 -0.004895 0.000093 -0.057378 -0.061660 -0.005464 19 H 0.000052 -0.000135 -0.000030 -0.004759 -0.004565 -0.000226 20 H -0.000021 0.004426 0.000000 0.005476 -0.005910 0.000087 13 14 15 16 17 18 1 H -0.029731 -0.000070 0.000054 -0.000040 -0.000031 0.005838 2 H -0.028993 -0.000027 -0.000021 -0.000181 -0.000185 -0.004268 3 C 0.385090 0.005866 -0.000426 0.006298 -0.004987 -0.064464 4 H -0.027826 -0.000193 0.000205 -0.000052 0.003964 -0.004705 5 H -0.029630 -0.030918 0.000002 -0.000244 -0.000198 0.005915 6 H -0.035725 -0.000242 0.005234 -0.037927 -0.000053 0.006313 7 H -0.005765 0.000003 -0.032848 0.005243 0.000189 -0.000433 8 H -0.028114 -0.030059 0.000001 -0.000036 -0.000055 -0.004895 9 H 0.004082 -0.000003 -0.030756 -0.003319 -0.000058 0.000093 10 C 0.398760 -0.005204 -0.033345 0.369404 -0.005761 -0.057378 11 C 0.388814 0.367913 0.000061 -0.005329 0.005643 -0.061660 12 C -0.036735 -0.000001 0.378945 -0.039451 0.001811 -0.005464 13 C 4.706305 -0.028923 -0.005519 -0.035007 -0.028401 0.389319 14 H -0.028923 0.574570 -0.000004 0.005206 -0.000045 -0.004734 15 H -0.005519 -0.000004 0.564099 -0.004081 0.002783 0.003364 16 H -0.035007 0.005206 -0.004081 0.610489 -0.000090 -0.006774 17 H -0.028401 -0.000045 0.002783 -0.000090 0.577154 0.367653 18 C 0.389319 -0.004734 0.003364 -0.006774 0.367653 5.145974 19 H -0.029553 0.003831 0.000279 0.004567 -0.030483 0.368449 20 H -0.029389 -0.000149 -0.000118 -0.000071 -0.031013 0.367267 19 20 1 H -0.000196 -0.000070 2 H -0.000070 0.003830 3 C 0.005758 -0.004562 4 H -0.000033 -0.000185 5 H -0.000062 -0.000024 6 H -0.000030 -0.000186 7 H 0.000052 -0.000021 8 H -0.000135 0.004426 9 H -0.000030 0.000000 10 C -0.004759 0.005476 11 C -0.004565 -0.005910 12 C -0.000226 0.000087 13 C -0.029553 -0.029389 14 H 0.003831 -0.000149 15 H 0.000279 -0.000118 16 H 0.004567 -0.000071 17 H -0.030483 -0.031013 18 C 0.368449 0.367267 19 H 0.573330 -0.030150 20 H -0.030150 0.582549 Mulliken atomic charges: 1 1 H 0.127639 2 H 0.135280 3 C -0.443736 4 H 0.140097 5 H 0.129440 6 H 0.117989 7 H 0.138192 8 H 0.135838 9 H 0.141597 10 C -0.240416 11 C -0.440554 12 C -0.453963 13 C 0.106941 14 H 0.143182 15 H 0.152090 16 H 0.131395 17 H 0.142161 18 C -0.445410 19 H 0.144026 20 H 0.138213 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.040720 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008968 11 C -0.032095 12 C -0.022084 13 C 0.106941 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.021010 19 H 0.000000 20 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H -0.038130 2 H -0.031556 3 C 0.053636 4 H -0.026730 5 H -0.035991 6 H -0.065340 7 H -0.027700 8 H -0.035759 9 H -0.036464 10 C 0.119433 11 C 0.061216 12 C 0.067957 13 C 0.120351 14 H -0.025171 15 H -0.017102 16 H -0.055117 17 H -0.024247 18 C 0.049097 19 H -0.024241 20 H -0.028140 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 C -0.042781 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C -0.001024 11 C -0.035705 12 C -0.013310 13 C 0.120351 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 C -0.027531 19 H 0.000000 20 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 705.8285 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0378 Y= 0.0167 Z= 0.2988 Tot= 0.3016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7837 YY= -41.6724 ZZ= -41.5894 XY= 0.2735 XZ= -0.0113 YZ= 0.0187 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1019 YY= 0.0095 ZZ= 0.0924 XY= 0.2735 XZ= -0.0113 YZ= 0.0187 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8846 YYY= -0.2560 ZZZ= 1.3295 XYY= 0.9008 XXY= -1.1190 XXZ= 0.6298 XZZ= 0.7154 YZZ= 1.9078 YYZ= 0.5107 XYZ= -0.0584 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -499.8349 YYYY= -243.1737 ZZZZ= -239.3729 XXXY= 8.8291 XXXZ= 0.3116 YYYX= -0.1463 YYYZ= 0.1725 ZZZX= -0.3438 ZZZY= -0.2894 XXYY= -122.0179 XXZZ= -123.9923 YYZZ= -79.5016 XXYZ= 0.0422 YYXZ= -0.1495 ZZXY= -2.1402 N-N= 2.648628931223D+02 E-N=-1.076649621462D+03 KE= 2.346367356755D+02 Exact polarizability: 68.605 0.323 62.101 -0.006 -0.076 62.213 Approx polarizability: 86.763 0.889 85.730 -0.014 -0.120 86.116 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000035829 0.000213189 -0.000252379 2 1 -0.000055414 -0.000048756 0.000072323 3 6 0.000004033 -0.000083786 0.000080308 4 1 0.000042324 -0.000044537 0.000052676 5 1 0.000040943 0.000182667 -0.000183537 6 1 -0.000028036 0.000207150 -0.000191821 7 1 -0.000003526 -0.000179475 -0.000163561 8 1 0.000000669 -0.000003685 0.000110382 9 1 0.000000298 0.000003862 0.000117277 10 6 -0.000004707 -0.000003344 0.000218173 11 6 -0.000004302 -0.000009805 0.000159390 12 6 0.000002704 0.000007300 0.000238147 13 6 -0.000000005 0.000008328 0.000259307 14 1 -0.000046189 -0.000181784 -0.000168399 15 1 0.000007935 0.000182374 -0.000151044 16 1 0.000024048 -0.000198628 -0.000176654 17 1 -0.000034628 0.000047752 0.000052948 18 6 -0.000004839 0.000063667 0.000075736 19 1 -0.000036475 -0.000207305 -0.000225398 20 1 0.000059337 0.000044818 0.000076125 ------------------------------------------------------------------- Cartesian Forces: Max 0.000259307 RMS 0.000121517 NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Maximum difference in off-diagonal polarizability elements: I= 2 J= 1 Difference= 1.9245456678D-04 Isotropic polarizability= 64.31 Bohr**3. 1 2 3 1 0.686060D+02 2 0.323032D+00 0.620994D+02 3 -0.238325D-03 0.107949D-03 0.622098D+02 Max difference between analytic and numerical dipole moments: I= 1 Difference= 1.2794321797D-05 Max difference between off-diagonal polar derivs: MXY= 2 1 M= 37 D= 7.9359293946D-04 Max difference in off-diagonal hyperpolarizabilities= 5.3218061878D-03 YXX Final packed hyperpolarizability: K= 1 block: 1 1 -0.214655D+02 K= 2 block: 1 2 1 -0.340551D+02 2 0.879397D+01 0.447190D+01 K= 3 block: 1 2 3 1 0.381336D-01 2 -0.774757D-02 0.921420D-01 3 0.298130D+01 0.404958D+02 -0.137949D+00 Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0008 0.0008 11.9325 19.5846 25.6535 Low frequencies --- 95.0079 217.3017 253.6545 Diagonal vibrational polarizability: 0.9255426 0.7879097 0.8450525 Diagonal vibrational hyperpolarizability: 3.4104561 -0.7125374 0.0233344 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 94.9562 217.2745 253.6431 Red. masses -- 1.7059 1.0283 1.0831 Frc consts -- 0.0091 0.0286 0.0411 IR Inten -- 0.0052 0.0092 0.0004 Raman Activ -- 0.0982 0.0137 0.0277 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.23 -0.05 0.04 -0.30 -0.01 -0.01 -0.03 0.00 -0.02 2 1 0.05 0.05 -0.06 0.10 -0.24 0.17 -0.05 0.03 -0.01 3 6 0.08 -0.02 0.04 -0.01 -0.02 0.01 -0.04 0.00 -0.02 4 1 0.03 -0.08 0.15 0.16 0.16 -0.12 -0.06 -0.02 -0.02 5 1 0.01 -0.06 -0.10 0.11 0.14 0.10 -0.28 -0.32 -0.23 6 1 -0.06 0.18 0.25 0.02 0.00 -0.01 0.03 0.00 -0.02 7 1 -0.01 0.31 -0.40 0.17 0.25 -0.15 0.16 0.19 -0.07 8 1 0.00 0.00 -0.02 0.00 0.00 -0.22 0.00 0.00 0.49 9 1 0.00 0.00 0.07 0.00 0.00 0.37 0.00 0.00 0.37 10 6 0.00 0.00 0.11 0.00 0.00 -0.01 0.00 0.00 -0.01 11 6 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 -0.17 0.00 0.00 0.01 0.00 0.00 0.05 13 6 0.00 0.00 0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 14 1 -0.01 0.06 -0.10 -0.11 -0.14 0.10 0.27 0.31 -0.23 15 1 0.01 -0.31 -0.40 -0.17 -0.25 -0.15 -0.16 -0.19 -0.07 16 1 0.06 -0.18 0.25 -0.02 0.00 -0.01 -0.03 0.00 -0.02 17 1 -0.03 0.08 0.15 -0.16 -0.16 -0.12 0.06 0.02 -0.02 18 6 -0.08 0.02 0.04 0.01 0.02 0.01 0.04 0.00 -0.02 19 1 -0.23 0.05 0.04 0.30 0.01 -0.01 0.03 0.00 -0.02 20 1 -0.05 -0.05 -0.06 -0.10 0.24 0.17 0.05 -0.03 -0.01 4 5 6 A A A Frequencies -- 258.5059 280.1283 291.7935 Red. masses -- 2.3987 1.0669 1.1246 Frc consts -- 0.0944 0.0493 0.0564 IR Inten -- 0.0276 0.0606 0.0006 Raman Activ -- 0.1908 0.0720 0.0523 Depolar (P) -- 0.4141 0.4409 0.7500 Depolar (U) -- 0.5857 0.6120 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.28 0.13 0.01 0.40 -0.10 0.00 0.25 -0.08 -0.02 2 1 0.10 0.15 -0.19 -0.15 0.27 -0.19 -0.15 0.21 -0.13 3 6 0.12 0.09 -0.03 0.00 -0.03 0.01 -0.03 -0.02 0.00 4 1 0.08 0.05 0.04 -0.23 -0.27 0.23 -0.20 -0.21 0.15 5 1 -0.23 -0.09 0.00 0.04 0.01 0.00 0.10 0.20 0.19 6 1 0.07 0.04 -0.01 -0.04 0.01 0.00 0.02 -0.07 -0.11 7 1 -0.25 -0.19 0.00 0.00 0.05 0.00 0.16 0.17 -0.07 8 1 -0.04 -0.25 0.00 0.00 0.04 0.00 0.00 0.00 -0.18 9 1 0.01 -0.34 0.00 -0.02 0.07 0.00 0.00 0.00 0.33 10 6 0.00 0.05 0.00 -0.02 0.01 0.00 0.00 0.00 -0.06 11 6 -0.13 -0.09 0.00 0.02 0.01 0.00 0.00 0.00 0.05 12 6 -0.13 -0.17 0.00 0.00 0.05 0.00 0.00 0.00 0.03 13 6 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 0.00 -0.02 14 1 -0.23 -0.09 0.00 0.04 0.02 0.00 -0.10 -0.20 0.19 15 1 -0.25 -0.19 0.00 0.01 0.05 0.00 -0.16 -0.17 -0.07 16 1 0.07 0.04 0.01 -0.04 0.01 0.00 -0.02 0.07 -0.11 17 1 0.08 0.05 -0.04 -0.23 -0.28 -0.23 0.20 0.21 0.14 18 6 0.12 0.09 0.03 0.00 -0.03 -0.01 0.03 0.02 0.00 19 1 0.28 0.13 -0.01 0.41 -0.10 0.00 -0.25 0.08 -0.02 20 1 0.10 0.15 0.19 -0.16 0.27 0.19 0.15 -0.21 -0.12 7 8 9 A A A Frequencies -- 335.8443 355.6639 408.2560 Red. masses -- 2.0763 2.2470 2.2464 Frc consts -- 0.1380 0.1675 0.2206 IR Inten -- 0.0106 0.0154 0.0300 Raman Activ -- 0.4443 0.5586 0.1805 Depolar (P) -- 0.7500 0.4894 0.2678 Depolar (U) -- 0.8571 0.6572 0.4225 Atom AN X Y Z X Y Z X Y Z 1 1 0.19 0.01 0.01 0.01 -0.27 -0.01 -0.08 -0.21 0.00 2 1 0.24 -0.14 -0.11 0.15 -0.24 0.21 -0.11 0.06 0.31 3 6 0.16 0.00 0.00 0.08 -0.10 0.11 -0.06 -0.02 0.12 4 1 0.27 0.11 0.08 0.17 -0.01 0.27 -0.13 -0.10 0.22 5 1 -0.17 0.02 0.16 0.13 0.13 0.00 -0.30 -0.06 0.00 6 1 -0.04 -0.18 -0.27 -0.04 0.08 0.00 0.18 0.07 0.00 7 1 0.09 -0.01 -0.01 -0.23 -0.04 0.00 0.07 -0.03 0.00 8 1 0.00 0.00 0.34 -0.02 0.25 0.00 0.02 -0.32 0.00 9 1 0.00 0.00 0.04 -0.06 -0.15 0.00 0.16 -0.08 0.00 10 6 0.00 0.00 -0.14 -0.06 0.08 0.00 0.13 0.07 0.00 11 6 0.00 0.00 0.16 0.04 0.13 0.00 -0.13 -0.06 0.00 12 6 0.00 0.00 -0.03 -0.15 -0.03 0.00 0.11 -0.03 0.00 13 6 0.00 0.00 0.01 -0.02 0.06 0.00 0.05 0.13 0.00 14 1 0.17 -0.02 0.16 0.13 0.13 0.00 -0.30 -0.06 0.01 15 1 -0.09 0.01 -0.01 -0.23 -0.04 0.00 0.07 -0.03 0.00 16 1 0.04 0.18 -0.27 -0.04 0.08 0.00 0.18 0.07 0.00 17 1 -0.27 -0.11 0.08 0.17 -0.01 -0.27 -0.13 -0.10 -0.22 18 6 -0.16 0.00 0.00 0.08 -0.10 -0.11 -0.06 -0.02 -0.12 19 1 -0.19 -0.01 0.01 0.01 -0.27 0.01 -0.08 -0.21 0.00 20 1 -0.24 0.14 -0.11 0.15 -0.24 -0.21 -0.11 0.06 -0.31 10 11 12 A A A Frequencies -- 420.4343 484.8368 710.6371 Red. masses -- 2.0043 2.4238 3.1065 Frc consts -- 0.2087 0.3357 0.9243 IR Inten -- 0.0210 0.3640 0.2973 Raman Activ -- 0.0126 1.5079 10.7250 Depolar (P) -- 0.7500 0.2748 0.0132 Depolar (U) -- 0.8571 0.4311 0.0260 Atom AN X Y Z X Y Z X Y Z 1 1 0.03 0.28 0.18 -0.18 0.02 -0.01 -0.01 -0.12 -0.17 2 1 -0.01 0.16 -0.02 -0.15 0.15 0.17 -0.01 -0.15 -0.22 3 6 0.00 0.13 0.08 -0.05 0.00 -0.02 -0.02 -0.13 -0.18 4 1 -0.01 0.13 -0.03 -0.18 -0.13 -0.23 -0.01 -0.12 -0.20 5 1 0.19 -0.15 -0.21 0.14 -0.13 0.00 -0.07 0.12 0.01 6 1 -0.08 -0.25 -0.28 -0.04 0.15 -0.01 0.12 0.19 -0.01 7 1 0.09 0.06 -0.06 -0.33 -0.01 0.01 -0.15 -0.05 0.01 8 1 0.00 0.00 -0.25 0.19 -0.17 0.00 -0.19 0.22 0.00 9 1 0.00 0.00 0.11 0.05 -0.21 0.00 0.33 -0.30 0.00 10 6 0.00 0.00 -0.09 0.01 0.17 0.00 0.13 0.20 0.00 11 6 0.00 0.00 -0.11 0.17 -0.13 0.00 -0.13 0.11 0.00 12 6 0.00 0.00 -0.02 -0.14 0.03 0.00 0.08 0.00 0.00 13 6 0.00 0.00 0.14 0.16 -0.03 0.00 -0.03 -0.02 0.00 14 1 -0.19 0.15 -0.21 0.14 -0.13 0.00 -0.07 0.12 -0.01 15 1 -0.09 -0.06 -0.06 -0.33 -0.01 -0.01 -0.15 -0.05 -0.01 16 1 0.08 0.25 -0.28 -0.04 0.15 0.01 0.12 0.19 0.01 17 1 0.01 -0.13 -0.03 -0.18 -0.13 0.23 -0.01 -0.12 0.20 18 6 0.00 -0.13 0.08 -0.05 0.00 0.02 -0.02 -0.13 0.18 19 1 -0.03 -0.28 0.18 -0.18 0.02 0.01 -0.01 -0.12 0.17 20 1 0.01 -0.16 -0.02 -0.15 0.15 -0.17 -0.01 -0.15 0.22 13 14 15 A A A Frequencies -- 793.8368 879.6201 940.3509 Red. masses -- 1.1853 2.0385 1.7692 Frc consts -- 0.4401 0.9293 0.9218 IR Inten -- 2.3911 0.1696 0.8159 Raman Activ -- 0.2439 10.8067 9.0133 Depolar (P) -- 0.7500 0.7497 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.04 0.04 0.05 0.10 0.16 0.19 0.09 -0.23 -0.23 2 1 0.01 0.00 -0.02 0.04 -0.12 -0.21 0.07 -0.23 -0.16 3 6 0.00 0.02 0.03 -0.05 0.03 0.09 -0.06 0.00 -0.09 4 1 0.03 0.05 0.06 0.10 0.18 0.17 0.09 0.15 0.30 5 1 0.01 0.00 0.00 0.29 -0.10 0.01 -0.07 -0.08 -0.02 6 1 -0.11 0.45 0.24 -0.05 0.11 -0.01 0.08 0.02 0.01 7 1 0.33 -0.24 0.17 -0.10 -0.06 0.02 0.06 0.02 -0.01 8 1 0.00 0.00 -0.02 -0.13 0.21 0.00 0.31 -0.36 0.00 9 1 0.00 0.00 0.18 0.34 -0.29 0.00 -0.10 0.09 0.00 10 6 0.00 0.00 -0.11 0.02 0.12 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.05 -0.11 0.00 0.14 -0.05 0.00 12 6 0.00 0.00 -0.04 0.11 -0.01 0.00 -0.02 -0.01 0.00 13 6 0.00 0.00 -0.01 -0.16 -0.08 0.00 -0.08 0.13 0.00 14 1 -0.01 0.00 0.00 0.29 -0.10 -0.01 -0.07 -0.08 0.02 15 1 -0.33 0.24 0.17 -0.10 -0.06 -0.02 0.06 0.02 0.01 16 1 0.11 -0.45 0.24 -0.05 0.11 0.01 0.08 0.02 -0.01 17 1 -0.03 -0.05 0.06 0.10 0.18 -0.18 0.09 0.16 -0.31 18 6 0.00 -0.02 0.03 -0.05 0.03 -0.09 -0.06 0.01 0.09 19 1 -0.04 -0.04 0.05 0.10 0.16 -0.19 0.09 -0.23 0.23 20 1 -0.01 0.00 -0.02 0.04 -0.11 0.21 0.07 -0.23 0.16 16 17 18 A A A Frequencies -- 943.3283 972.1869 1012.3996 Red. masses -- 1.7928 1.2020 1.2764 Frc consts -- 0.9399 0.6693 0.7708 IR Inten -- 0.1253 0.0089 0.6248 Raman Activ -- 8.4063 0.0246 2.3757 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.07 -0.17 -0.13 0.05 -0.28 -0.25 -0.16 -0.13 -0.15 2 1 0.00 0.16 0.39 0.07 -0.13 0.07 -0.05 0.19 0.32 3 6 0.03 0.12 0.07 -0.03 0.05 -0.04 0.07 0.00 -0.05 4 1 -0.05 0.03 0.24 0.04 0.12 0.36 -0.13 -0.21 -0.17 5 1 -0.27 0.25 0.09 0.27 -0.27 -0.11 0.03 -0.03 -0.01 6 1 0.11 0.00 -0.02 -0.01 -0.02 -0.01 -0.30 -0.13 -0.03 7 1 -0.07 0.05 -0.03 0.00 0.00 0.00 0.21 -0.15 0.08 8 1 0.00 0.00 0.14 0.00 0.00 -0.17 0.00 0.00 -0.01 9 1 0.00 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.15 10 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 11 6 0.00 0.00 -0.08 0.00 0.00 0.08 0.00 0.00 0.01 12 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.05 13 6 0.00 0.00 -0.15 0.00 0.00 0.01 0.00 0.00 0.06 14 1 0.27 -0.25 0.09 -0.27 0.27 -0.11 -0.03 0.03 -0.01 15 1 0.07 -0.05 -0.03 0.00 0.00 0.00 -0.21 0.15 0.08 16 1 -0.11 0.00 -0.02 0.01 0.02 -0.01 0.30 0.13 -0.03 17 1 0.05 -0.03 0.24 -0.04 -0.11 0.36 0.13 0.21 -0.17 18 6 -0.03 -0.12 0.07 0.03 -0.05 -0.04 -0.07 0.00 -0.05 19 1 0.07 0.17 -0.13 -0.05 0.28 -0.25 0.16 0.13 -0.15 20 1 0.00 -0.16 0.39 -0.07 0.13 0.07 0.05 -0.19 0.32 19 20 21 A A A Frequencies -- 1024.0646 1035.0022 1108.0726 Red. masses -- 1.2910 2.3227 1.6590 Frc consts -- 0.7977 1.4659 1.2001 IR Inten -- 3.1138 1.2738 2.1770 Raman Activ -- 0.9183 5.5684 6.7671 Depolar (P) -- 0.7338 0.5728 0.6432 Depolar (U) -- 0.8465 0.7284 0.7829 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.08 -0.09 0.09 0.21 0.23 0.03 0.22 0.23 2 1 -0.02 0.06 0.10 0.01 -0.11 -0.27 -0.04 0.00 -0.20 3 6 0.01 0.01 -0.02 -0.04 -0.03 0.06 -0.01 -0.07 0.04 4 1 -0.04 -0.04 0.01 0.08 0.09 -0.04 0.04 0.00 -0.19 5 1 0.32 -0.06 0.04 -0.11 0.02 -0.01 -0.16 0.02 -0.03 6 1 0.28 0.05 0.00 0.36 -0.07 0.00 0.04 0.14 -0.01 7 1 0.23 0.04 -0.04 -0.17 0.13 -0.02 0.36 -0.02 -0.04 8 1 -0.29 0.37 0.00 0.04 -0.08 0.00 0.19 -0.21 0.00 9 1 -0.34 0.30 0.00 -0.21 0.15 0.00 -0.28 0.25 0.00 10 6 0.04 0.05 0.00 0.24 -0.07 0.00 -0.07 0.14 0.00 11 6 -0.04 -0.10 0.00 -0.01 0.03 0.00 0.05 0.05 0.00 12 6 -0.06 -0.05 0.00 -0.17 0.11 0.00 0.01 -0.13 0.00 13 6 -0.04 0.03 0.00 0.00 -0.06 0.00 0.00 0.01 0.00 14 1 0.32 -0.06 -0.04 -0.11 0.02 0.01 -0.16 0.02 0.03 15 1 0.23 0.04 0.04 -0.17 0.13 0.02 0.36 -0.02 0.04 16 1 0.28 0.05 0.00 0.36 -0.07 0.00 0.04 0.14 0.01 17 1 -0.04 -0.04 -0.01 0.08 0.09 0.04 0.04 0.00 0.19 18 6 0.01 0.01 0.02 -0.04 -0.03 -0.06 -0.01 -0.07 -0.04 19 1 -0.04 -0.08 0.09 0.09 0.21 -0.23 0.03 0.22 -0.23 20 1 -0.02 0.06 -0.10 0.01 -0.11 0.27 -0.04 0.00 0.20 22 23 24 A A A Frequencies -- 1118.6501 1251.7216 1260.8344 Red. masses -- 1.4091 2.3941 2.0314 Frc consts -- 1.0389 2.2100 1.9026 IR Inten -- 0.3384 8.4736 1.9916 Raman Activ -- 5.0857 1.9552 2.8843 Depolar (P) -- 0.7500 0.7270 0.7500 Depolar (U) -- 0.8571 0.8419 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.11 -0.04 -0.03 0.20 -0.12 -0.10 -0.01 -0.16 -0.17 2 1 0.04 -0.19 -0.18 0.09 -0.24 -0.05 0.04 -0.09 0.01 3 6 -0.07 0.01 -0.01 -0.09 0.06 -0.01 0.00 0.01 -0.06 4 1 0.08 0.16 0.20 0.08 0.21 0.33 -0.04 -0.04 0.05 5 1 -0.22 0.23 0.08 -0.05 0.08 0.04 -0.15 0.20 0.07 6 1 -0.27 -0.24 -0.06 -0.25 0.02 -0.02 -0.30 0.26 0.08 7 1 0.20 -0.15 0.07 0.15 0.02 -0.04 -0.26 0.22 -0.08 8 1 0.00 0.00 0.14 -0.17 0.19 0.00 0.00 0.00 0.17 9 1 0.00 0.00 0.14 -0.17 0.11 0.00 0.00 0.00 -0.18 10 6 0.00 0.00 0.11 0.02 0.06 0.00 0.00 0.00 -0.13 11 6 0.00 0.00 -0.09 -0.07 0.02 0.00 0.00 0.00 -0.08 12 6 0.00 0.00 -0.06 -0.03 -0.06 0.00 0.00 0.00 0.11 13 6 0.00 0.00 0.03 0.25 -0.17 0.00 0.00 0.00 0.22 14 1 0.22 -0.23 0.08 -0.05 0.08 -0.04 0.15 -0.20 0.07 15 1 -0.20 0.15 0.07 0.15 0.02 0.04 0.26 -0.22 -0.08 16 1 0.27 0.24 -0.06 -0.25 0.02 0.02 0.30 -0.26 0.08 17 1 -0.08 -0.16 0.20 0.08 0.21 -0.33 0.04 0.04 0.04 18 6 0.07 -0.01 -0.01 -0.09 0.06 0.01 0.00 -0.01 -0.06 19 1 -0.11 0.04 -0.03 0.20 -0.12 0.10 0.01 0.16 -0.17 20 1 -0.04 0.19 -0.18 0.09 -0.24 0.05 -0.04 0.09 0.01 25 26 27 A A A Frequencies -- 1288.4272 1351.5600 1392.5355 Red. masses -- 2.7249 1.3291 1.4466 Frc consts -- 2.6651 1.4305 1.6527 IR Inten -- 4.2829 0.9103 0.4873 Raman Activ -- 0.7267 7.4924 0.6286 Depolar (P) -- 0.7307 0.7500 0.7082 Depolar (U) -- 0.8444 0.8571 0.8292 Atom AN X Y Z X Y Z X Y Z 1 1 0.13 0.10 0.14 -0.02 -0.10 -0.10 0.10 0.07 0.05 2 1 -0.02 -0.11 -0.35 0.04 -0.06 0.00 -0.01 -0.02 0.08 3 6 -0.06 -0.08 0.02 0.01 0.01 -0.03 -0.03 -0.01 -0.02 4 1 0.12 0.11 -0.18 -0.07 -0.07 -0.02 0.06 0.08 0.10 5 1 0.29 0.03 0.09 -0.02 0.09 0.04 0.01 0.01 0.00 6 1 -0.16 -0.05 0.02 0.62 0.00 0.00 0.62 0.03 0.01 7 1 -0.11 -0.03 0.02 0.12 -0.13 0.04 0.02 -0.10 0.11 8 1 -0.21 0.22 0.00 0.00 0.00 0.14 0.01 -0.03 0.00 9 1 0.07 -0.04 0.00 0.00 0.00 0.11 0.19 -0.17 0.00 10 6 -0.05 -0.08 0.00 0.00 0.00 0.00 -0.17 -0.01 0.00 11 6 -0.06 -0.09 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 12 6 0.03 0.02 0.00 0.00 0.00 -0.07 0.01 0.06 0.00 13 6 0.18 0.29 0.00 0.00 0.00 0.14 0.07 -0.04 0.00 14 1 0.29 0.03 -0.09 0.02 -0.09 0.04 0.01 0.01 0.00 15 1 -0.11 -0.03 -0.02 -0.12 0.13 0.04 0.02 -0.10 -0.11 16 1 -0.16 -0.05 -0.02 -0.62 0.00 0.00 0.62 0.03 -0.01 17 1 0.12 0.11 0.18 0.07 0.07 -0.02 0.06 0.08 -0.10 18 6 -0.06 -0.08 -0.02 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 19 1 0.13 0.10 -0.14 0.02 0.10 -0.10 0.10 0.07 -0.05 20 1 -0.02 -0.10 0.35 -0.04 0.06 0.00 -0.01 -0.02 -0.08 28 29 30 A A A Frequencies -- 1427.5288 1428.2501 1442.2771 Red. masses -- 1.2447 1.2515 1.2407 Frc consts -- 1.4944 1.5041 1.5206 IR Inten -- 5.4962 3.6133 4.6573 Raman Activ -- 3.6410 4.3157 2.8366 Depolar (P) -- 0.7500 0.7479 0.7286 Depolar (U) -- 0.8571 0.8558 0.8430 Atom AN X Y Z X Y Z X Y Z 1 1 0.05 0.34 0.19 0.00 0.22 0.13 -0.01 -0.03 -0.02 2 1 -0.11 0.13 0.36 -0.10 0.14 0.19 -0.02 0.04 -0.02 3 6 -0.01 -0.05 -0.09 0.00 -0.04 -0.05 0.00 0.00 0.00 4 1 0.13 0.10 0.35 0.11 0.08 0.20 0.02 0.02 -0.03 5 1 0.03 0.02 0.01 -0.35 0.20 0.17 0.15 -0.07 -0.06 6 1 0.06 0.01 0.00 -0.08 0.01 0.01 -0.11 -0.02 -0.01 7 1 0.02 0.01 0.00 0.11 -0.01 0.03 0.50 -0.11 0.17 8 1 0.00 -0.01 0.06 -0.19 0.39 0.00 0.06 -0.14 0.00 9 1 0.00 0.00 -0.05 0.08 -0.11 0.00 0.30 -0.43 0.00 10 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.04 0.00 0.00 11 6 0.00 0.00 -0.01 0.08 -0.07 0.00 -0.03 0.02 0.00 12 6 0.00 0.00 0.00 -0.03 0.01 0.00 -0.12 0.06 0.00 13 6 0.00 0.00 0.03 -0.01 0.03 0.00 0.00 0.01 0.00 14 1 -0.01 -0.03 0.01 -0.35 0.20 -0.17 0.15 -0.07 0.06 15 1 -0.03 -0.01 0.00 0.11 -0.01 -0.03 0.50 -0.11 -0.17 16 1 -0.06 -0.01 0.00 -0.08 0.01 -0.01 -0.11 -0.02 0.01 17 1 -0.14 -0.10 0.36 0.11 0.08 -0.18 0.02 0.02 0.03 18 6 0.01 0.05 -0.09 0.00 -0.04 0.04 0.00 0.00 0.00 19 1 -0.05 -0.35 0.20 -0.01 0.20 -0.12 -0.01 -0.03 0.02 20 1 0.11 -0.14 0.37 -0.09 0.13 -0.18 -0.02 0.04 0.02 31 32 33 A A A Frequencies -- 1459.1712 1510.5799 1511.9064 Red. masses -- 1.2225 1.0665 1.0486 Frc consts -- 1.5336 1.4338 1.4122 IR Inten -- 2.9157 0.0848 0.1355 Raman Activ -- 1.6199 6.1902 0.3608 Depolar (P) -- 0.3407 0.7470 0.7500 Depolar (U) -- 0.5082 0.8552 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.28 -0.16 0.19 -0.02 0.00 -0.26 -0.12 -0.08 2 1 0.09 -0.10 -0.28 0.03 -0.08 0.11 -0.15 0.30 -0.23 3 6 0.01 0.04 0.06 -0.01 0.01 0.00 0.02 -0.02 0.02 4 1 -0.12 -0.08 -0.26 -0.02 0.00 -0.13 0.17 0.16 0.08 5 1 -0.28 0.14 0.12 -0.11 -0.21 -0.16 0.25 0.06 0.03 6 1 0.10 -0.07 -0.05 -0.05 0.41 0.33 0.01 -0.01 0.00 7 1 0.08 -0.06 0.07 -0.01 -0.17 0.13 0.12 0.05 -0.01 8 1 -0.14 0.30 0.00 -0.08 0.18 0.00 0.00 0.00 0.39 9 1 0.07 -0.08 0.00 -0.06 0.08 0.00 0.00 0.00 -0.20 10 6 -0.03 0.01 0.00 0.02 -0.06 0.00 0.00 0.00 0.00 11 6 0.06 -0.05 0.00 0.02 0.01 0.00 0.00 0.00 -0.03 12 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 14 1 -0.28 0.14 -0.12 -0.11 -0.21 0.16 -0.25 -0.06 0.03 15 1 0.08 -0.06 -0.07 -0.01 -0.17 -0.13 -0.12 -0.05 -0.01 16 1 0.10 -0.07 0.05 -0.05 0.40 -0.33 -0.01 0.01 0.00 17 1 -0.12 -0.08 0.26 -0.02 0.00 0.13 -0.18 -0.16 0.09 18 6 0.01 0.04 -0.06 -0.01 0.01 0.00 -0.02 0.02 0.02 19 1 -0.05 -0.27 0.16 0.18 -0.02 0.00 0.26 0.12 -0.08 20 1 0.09 -0.10 0.28 0.03 -0.08 -0.11 0.15 -0.30 -0.23 34 35 36 A A A Frequencies -- 1518.3953 1520.3255 1533.5385 Red. masses -- 1.0446 1.0483 1.0452 Frc consts -- 1.4190 1.4276 1.4482 IR Inten -- 0.1426 0.0434 8.8580 Raman Activ -- 40.4955 49.3083 0.3977 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.42 -0.15 -0.05 -0.11 0.11 0.05 0.08 0.04 0.04 2 1 -0.06 0.05 0.24 0.10 -0.16 -0.04 0.05 -0.09 0.06 3 6 -0.04 -0.01 0.01 0.01 0.02 -0.01 0.00 0.01 0.00 4 1 0.16 0.20 -0.33 -0.17 -0.18 0.11 -0.05 -0.05 -0.03 5 1 0.09 0.02 0.01 0.13 0.36 0.28 0.34 0.06 0.03 6 1 0.02 0.00 0.00 -0.02 0.22 0.17 -0.07 0.01 0.00 7 1 0.13 0.05 -0.02 0.02 -0.11 0.09 -0.31 -0.11 0.03 8 1 0.00 0.00 0.14 0.11 -0.25 0.00 0.00 0.00 0.49 9 1 0.00 0.00 -0.20 -0.03 0.04 0.00 0.00 0.00 0.47 10 6 0.00 0.00 0.00 0.01 -0.03 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 -0.01 -0.03 -0.03 0.00 0.00 0.00 -0.03 12 6 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.03 14 1 -0.09 -0.02 0.01 0.13 0.36 -0.28 -0.34 -0.06 0.03 15 1 -0.13 -0.05 -0.02 0.02 -0.11 -0.09 0.31 0.11 0.03 16 1 -0.02 0.00 0.00 -0.02 0.22 -0.17 0.07 -0.01 0.00 17 1 -0.16 -0.20 -0.33 -0.17 -0.18 -0.11 0.05 0.05 -0.03 18 6 0.04 0.01 0.01 0.01 0.02 0.01 0.00 -0.01 0.00 19 1 -0.43 0.15 -0.05 -0.11 0.11 -0.05 -0.08 -0.05 0.04 20 1 0.06 -0.05 0.24 0.10 -0.16 0.04 -0.05 0.09 0.06 37 38 39 A A A Frequencies -- 1539.3449 1541.8722 1545.1352 Red. masses -- 1.0723 1.0487 1.0538 Frc consts -- 1.4971 1.4690 1.4823 IR Inten -- 4.2989 5.2912 0.0088 Raman Activ -- 6.1893 1.1923 18.0683 Depolar (P) -- 0.6897 0.7170 0.7500 Depolar (U) -- 0.8163 0.8352 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.08 -0.06 0.35 0.06 0.06 0.00 -0.13 -0.07 2 1 -0.06 0.13 -0.17 0.11 -0.24 0.26 -0.15 0.25 -0.03 3 6 0.01 0.00 0.01 -0.02 0.02 -0.01 0.00 -0.03 0.00 4 1 0.07 0.06 0.06 -0.12 -0.10 -0.20 0.22 0.22 -0.04 5 1 0.00 0.01 0.01 0.00 0.07 0.06 -0.21 -0.03 -0.02 6 1 0.06 0.26 0.23 0.01 -0.06 -0.04 0.02 0.02 0.00 7 1 0.05 0.38 -0.29 0.07 0.28 -0.21 -0.29 -0.12 0.03 8 1 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 0.00 -0.29 9 1 0.16 -0.23 0.00 0.13 -0.18 0.00 0.00 0.00 0.45 10 6 -0.02 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 12 6 -0.01 -0.04 0.00 -0.02 -0.02 0.00 0.00 0.00 -0.04 13 6 0.02 -0.02 0.00 -0.03 0.02 0.00 0.00 0.00 0.03 14 1 0.00 0.01 -0.01 0.00 0.07 -0.06 0.21 0.03 -0.02 15 1 0.05 0.38 0.29 0.07 0.28 0.21 0.29 0.12 0.03 16 1 0.06 0.26 -0.23 0.01 -0.06 0.04 -0.02 -0.02 0.00 17 1 0.07 0.06 -0.06 -0.12 -0.10 0.20 -0.22 -0.22 -0.04 18 6 0.01 0.00 -0.01 -0.02 0.02 0.01 0.00 0.03 0.00 19 1 -0.18 -0.08 0.06 0.35 0.06 -0.06 0.00 0.13 -0.07 20 1 -0.06 0.13 0.17 0.12 -0.24 -0.26 0.15 -0.25 -0.03 40 41 42 A A A Frequencies -- 1550.0270 3019.3204 3033.3941 Red. masses -- 1.0586 1.0589 1.0350 Frc consts -- 1.4985 5.6873 5.6111 IR Inten -- 9.6976 30.1410 34.4660 Raman Activ -- 0.9337 33.3381 17.3486 Depolar (P) -- 0.6795 0.2426 0.0083 Depolar (U) -- 0.8092 0.3905 0.0165 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.21 -0.10 0.01 0.04 -0.05 0.02 0.11 -0.16 2 1 -0.14 0.22 0.10 -0.04 -0.02 0.00 -0.16 -0.08 0.00 3 6 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 0.01 4 1 0.24 0.26 -0.23 0.02 -0.02 0.00 0.11 -0.10 0.00 5 1 0.08 0.25 0.19 0.01 0.06 -0.08 -0.02 -0.30 0.43 6 1 -0.02 0.05 0.04 0.01 -0.40 0.56 0.00 -0.04 0.06 7 1 -0.04 -0.05 0.03 0.00 0.01 0.02 0.00 0.01 0.02 8 1 0.09 -0.20 0.00 -0.07 -0.04 0.00 0.44 0.26 0.00 9 1 -0.05 0.07 0.00 0.05 0.05 0.00 -0.01 0.00 0.00 10 6 0.01 0.00 0.00 0.00 0.07 0.00 0.00 0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.03 0.03 0.00 12 6 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 6 -0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.08 0.25 -0.19 0.01 0.06 0.08 -0.02 -0.30 -0.43 15 1 -0.04 -0.05 -0.03 0.00 0.01 -0.02 0.00 0.01 -0.02 16 1 -0.02 0.05 -0.04 0.01 -0.40 -0.56 0.00 -0.04 -0.06 17 1 0.24 0.26 0.23 0.02 -0.02 0.00 0.10 -0.10 0.00 18 6 -0.02 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.22 -0.21 0.10 0.01 0.04 0.05 0.02 0.11 0.16 20 1 -0.14 0.22 -0.10 -0.04 -0.02 0.00 -0.16 -0.08 0.00 43 44 45 A A A Frequencies -- 3036.8260 3044.6054 3051.1376 Red. masses -- 1.0353 1.0371 1.1030 Frc consts -- 5.6254 5.6640 6.0498 IR Inten -- 36.0751 14.9393 21.2492 Raman Activ -- 1.4407 207.5536 55.9357 Depolar (P) -- 0.7494 0.0015 0.7500 Depolar (U) -- 0.8567 0.0030 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.04 -0.25 0.37 0.03 0.22 -0.32 0.00 0.02 -0.02 2 1 0.37 0.20 0.00 -0.31 -0.17 0.00 0.02 0.01 0.00 3 6 -0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 0.00 0.00 4 1 -0.26 0.24 0.00 0.22 -0.21 0.00 -0.02 0.01 0.00 5 1 0.00 0.01 -0.01 0.01 0.14 -0.19 0.00 0.03 -0.04 6 1 0.00 0.01 -0.01 0.00 0.07 -0.10 0.01 -0.42 0.55 7 1 0.00 -0.01 -0.02 -0.01 0.08 0.12 0.01 -0.07 -0.10 8 1 0.00 0.00 0.00 -0.20 -0.11 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.12 -0.11 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.09 11 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 -0.01 0.01 0.14 0.19 0.00 -0.03 -0.04 15 1 0.00 0.01 -0.02 -0.01 0.08 -0.12 -0.01 0.07 -0.10 16 1 0.00 -0.01 -0.01 0.00 0.07 0.09 -0.01 0.42 0.55 17 1 0.26 -0.24 0.00 0.22 -0.21 0.00 0.02 -0.02 0.00 18 6 0.01 0.02 -0.03 0.00 0.01 -0.03 0.00 0.00 0.00 19 1 0.04 0.26 0.37 0.03 0.22 0.32 0.00 -0.02 -0.02 20 1 -0.37 -0.20 0.00 -0.31 -0.17 0.00 -0.02 -0.01 0.00 46 47 48 A A A Frequencies -- 3053.0436 3098.2115 3098.4637 Red. masses -- 1.0363 1.1026 1.1024 Frc consts -- 5.6912 6.2356 6.2356 IR Inten -- 17.8116 0.1790 0.2591 Raman Activ -- 204.7901 6.8914 8.1407 Depolar (P) -- 0.0172 0.7500 0.7458 Depolar (U) -- 0.0338 0.8571 0.8544 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.07 -0.11 0.02 0.22 -0.33 -0.02 -0.16 0.24 2 1 -0.09 -0.05 0.00 0.39 0.21 0.01 -0.28 -0.15 -0.01 3 6 0.00 0.00 0.01 -0.03 -0.04 0.03 0.02 0.03 -0.02 4 1 0.04 -0.04 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 5 1 0.00 0.03 -0.04 -0.02 -0.25 0.34 0.00 0.15 -0.23 6 1 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 7 1 0.03 -0.31 -0.44 0.00 0.00 0.01 0.00 0.00 -0.01 8 1 -0.03 -0.01 0.00 -0.03 -0.02 -0.01 0.54 0.30 0.00 9 1 0.45 0.38 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.05 -0.05 -0.05 0.00 12 6 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.03 0.04 0.02 0.23 0.31 0.00 0.18 0.27 15 1 0.03 -0.31 0.44 0.00 0.00 0.01 0.00 -0.01 0.01 16 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.01 17 1 0.04 -0.04 0.00 0.01 0.01 0.01 0.01 0.01 0.01 18 6 0.00 0.00 -0.01 0.03 0.03 0.02 0.03 0.03 0.02 19 1 0.01 0.07 0.11 -0.02 -0.20 -0.30 -0.02 -0.19 -0.28 20 1 -0.09 -0.05 0.00 -0.36 -0.19 0.01 -0.32 -0.17 0.01 49 50 51 A A A Frequencies -- 3101.7013 3105.8770 3109.1909 Red. masses -- 1.1023 1.1013 1.1017 Frc consts -- 6.2479 6.2590 6.2747 IR Inten -- 35.2332 62.4090 34.0623 Raman Activ -- 80.8052 172.9162 15.9630 Depolar (P) -- 0.7500 0.7279 0.7500 Depolar (U) -- 0.8571 0.8425 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.12 0.18 0.03 0.21 -0.32 0.03 0.17 -0.26 2 1 -0.30 -0.16 -0.01 0.30 0.16 0.01 -0.12 -0.08 0.00 3 6 0.03 0.02 -0.01 -0.02 -0.04 0.03 0.04 -0.04 0.02 4 1 -0.10 0.10 0.00 -0.09 0.07 0.01 -0.41 0.38 0.01 5 1 -0.02 -0.33 0.44 0.00 0.14 -0.21 0.00 0.08 -0.11 6 1 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.04 -0.06 7 1 0.01 -0.06 -0.08 0.01 -0.04 -0.06 0.01 -0.11 -0.15 8 1 0.00 0.00 -0.02 0.45 0.25 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 -0.14 -0.11 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 11 6 0.00 0.00 -0.07 -0.04 -0.04 0.00 0.00 0.00 0.02 12 6 0.00 0.00 0.01 0.01 0.02 0.00 0.00 0.00 0.03 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 0.33 0.44 0.00 0.14 0.21 0.00 -0.08 -0.11 15 1 -0.01 0.06 -0.08 0.01 -0.04 0.06 -0.01 0.11 -0.15 16 1 0.00 0.02 0.03 0.00 0.00 0.00 0.00 -0.04 -0.06 17 1 0.10 -0.10 0.00 -0.09 0.07 -0.01 0.41 -0.39 0.01 18 6 -0.03 -0.01 -0.01 -0.02 -0.04 -0.03 -0.04 0.04 0.02 19 1 0.01 0.12 0.18 0.03 0.21 0.32 -0.03 -0.17 -0.26 20 1 0.29 0.16 -0.01 0.30 0.16 -0.01 0.12 0.08 0.00 52 53 54 A A A Frequencies -- 3110.2455 3117.3992 3123.3906 Red. masses -- 1.1016 1.0999 1.1018 Frc consts -- 6.2783 6.2977 6.3327 IR Inten -- 76.3844 60.7851 37.4961 Raman Activ -- 22.3290 110.4713 31.6126 Depolar (P) -- 0.5589 0.7488 0.7500 Depolar (U) -- 0.7170 0.8564 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 -0.03 0.05 -0.02 -0.10 0.15 0.01 0.02 -0.04 2 1 0.19 0.11 0.00 0.17 0.10 0.00 -0.07 -0.04 0.00 3 6 -0.04 0.01 0.00 -0.04 0.03 -0.01 0.02 -0.01 0.00 4 1 0.24 -0.23 0.00 0.37 -0.35 -0.01 -0.15 0.14 0.00 5 1 0.00 0.04 -0.06 0.00 0.00 0.00 0.00 -0.02 0.02 6 1 0.00 0.03 -0.04 0.00 -0.02 0.03 0.00 -0.07 0.09 7 1 -0.03 0.18 0.27 0.03 -0.15 -0.22 -0.05 0.39 0.53 8 1 0.14 0.08 0.00 0.01 0.01 0.00 0.00 0.00 0.00 9 1 0.50 0.40 0.00 -0.33 -0.26 0.00 0.00 0.00 -0.02 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 -0.06 0.00 0.02 0.05 0.00 0.00 0.00 -0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 0.04 0.06 0.00 0.00 0.00 0.00 0.02 0.02 15 1 -0.03 0.18 -0.27 0.03 -0.15 0.22 0.05 -0.39 0.53 16 1 0.00 0.03 0.04 0.00 -0.02 -0.03 0.00 0.07 0.09 17 1 0.24 -0.23 0.01 0.37 -0.35 0.01 0.14 -0.14 0.00 18 6 -0.03 0.01 0.00 -0.04 0.03 0.01 -0.02 0.01 0.00 19 1 -0.01 -0.03 -0.04 -0.02 -0.10 -0.15 -0.01 -0.02 -0.04 20 1 0.19 0.11 0.00 0.17 0.10 0.00 0.07 0.04 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Molecular mass: 86.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 423.50599 730.89027 733.45311 X 0.99996 -0.00923 0.00001 Y 0.00923 0.99996 -0.00006 Z -0.00001 0.00006 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.20452 0.11850 0.11809 Rotational constants (GHZ): 4.26143 2.46924 2.46061 Zero-point vibrational energy 497142.4 (Joules/Mol) 118.81989 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 136.62 312.61 364.94 371.93 403.04 (Kelvin) 419.83 483.20 511.72 587.39 604.91 697.57 1022.45 1142.15 1265.58 1352.95 1357.24 1398.76 1456.62 1473.40 1489.14 1594.27 1609.49 1800.95 1814.06 1853.76 1944.59 2003.55 2053.89 2054.93 2075.11 2099.42 2173.38 2175.29 2184.63 2187.41 2206.42 2214.77 2218.41 2223.10 2230.14 4344.12 4364.37 4369.31 4380.50 4389.90 4392.64 4457.63 4457.99 4462.65 4468.66 4473.43 4474.94 4485.24 4493.86 Zero-point correction= 0.189352 (Hartree/Particle) Thermal correction to Energy= 0.197502 Thermal correction to Enthalpy= 0.198446 Thermal correction to Gibbs Free Energy= 0.158223 Sum of electronic and zero-point Energies= -236.894351 Sum of electronic and thermal Energies= -236.886200 Sum of electronic and thermal Enthalpies= -236.885256 Sum of electronic and thermal Free Energies= -236.925479 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 123.934 30.563 84.657 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.272 Rotational 0.889 2.981 26.920 Vibrational 122.157 24.601 18.464 Vibration 1 0.603 1.953 3.555 Vibration 2 0.646 1.815 1.982 Vibration 3 0.665 1.757 1.705 Vibration 4 0.667 1.748 1.672 Vibration 5 0.680 1.710 1.533 Vibration 6 0.687 1.689 1.464 Vibration 7 0.717 1.604 1.232 Vibration 8 0.731 1.564 1.141 Vibration 9 0.773 1.452 0.933 Vibration 10 0.783 1.426 0.890 Vibration 11 0.841 1.284 0.697 Q Log10(Q) Ln(Q) Total Bot 0.167014D-72 -72.777247 -167.575805 Total V=0 0.208083D+15 14.318238 32.968960 Vib (Bot) 0.311768D-85 -85.506168 -196.885228 Vib (Bot) 1 0.216334D+01 0.335126 0.771656 Vib (Bot) 2 0.911421D+00 -0.040281 -0.092751 Vib (Bot) 3 0.768138D+00 -0.114561 -0.263786 Vib (Bot) 4 0.751914D+00 -0.123832 -0.285134 Vib (Bot) 5 0.686288D+00 -0.163493 -0.376457 Vib (Bot) 6 0.654730D+00 -0.183938 -0.423533 Vib (Bot) 7 0.554336D+00 -0.256227 -0.589984 Vib (Bot) 8 0.516830D+00 -0.286653 -0.660042 Vib (Bot) 9 0.433926D+00 -0.362585 -0.834882 Vib (Bot) 10 0.417499D+00 -0.379344 -0.873472 Vib (Bot) 11 0.343520D+00 -0.464047 -1.068509 Vib (V=0) 0.388434D+02 1.589317 3.659538 Vib (V=0) 1 0.272037D+01 0.434629 1.000769 Vib (V=0) 2 0.153956D+01 0.187397 0.431498 Vib (V=0) 3 0.141653D+01 0.151227 0.348213 Vib (V=0) 4 0.140298D+01 0.147052 0.338599 Vib (V=0) 5 0.134911D+01 0.130048 0.299447 Vib (V=0) 6 0.132381D+01 0.121827 0.280518 Vib (V=0) 7 0.124652D+01 0.095698 0.220354 Vib (V=0) 8 0.121911D+01 0.086041 0.198118 Vib (V=0) 9 0.116204D+01 0.065220 0.150174 Vib (V=0) 10 0.115139D+01 0.061222 0.140968 Vib (V=0) 11 0.110664D+01 0.044005 0.101324 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.314074D+08 7.497032 17.262554 Rotational 0.170564D+06 5.231888 12.046868 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001894 -0.000000364 -0.000001211 2 1 -0.000000578 0.000003349 -0.000004417 3 6 -0.000000154 0.000000385 -0.000000156 4 1 -0.000002962 -0.000000140 -0.000000771 5 1 0.000003026 -0.000000269 -0.000001316 6 1 0.000001660 -0.000000967 0.000006638 7 1 -0.000001966 0.000002702 0.000000985 8 1 0.000001943 0.000000745 -0.000003483 9 1 -0.000002848 -0.000000606 0.000003003 10 6 -0.000003213 -0.000008278 0.000002614 11 6 0.000002228 -0.000005088 -0.000002108 12 6 -0.000002043 0.000002575 -0.000000281 13 6 0.000001239 0.000001605 0.000001395 14 1 0.000003165 -0.000002523 -0.000000019 15 1 -0.000004766 -0.000000577 0.000004320 16 1 0.000002121 0.000002534 0.000000392 17 1 -0.000004283 -0.000000250 -0.000001691 18 6 0.000004701 0.000002517 -0.000003415 19 1 0.000000078 -0.000000231 0.000000959 20 1 0.000000759 0.000002878 -0.000001438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008278 RMS 0.000002680 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005803 RMS 0.000001526 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- 0.00161 0.00222 0.00351 0.00358 0.00474 Eigenvalues --- 0.03669 0.04000 0.04514 0.04682 0.04698 Eigenvalues --- 0.04725 0.04788 0.04805 0.04845 0.04861 Eigenvalues --- 0.04872 0.04949 0.05166 0.07808 0.10765 Eigenvalues --- 0.12101 0.12300 0.12356 0.12514 0.12972 Eigenvalues --- 0.13073 0.14279 0.14435 0.14892 0.14969 Eigenvalues --- 0.15617 0.16423 0.17884 0.18134 0.22849 Eigenvalues --- 0.26985 0.27183 0.27214 0.29583 0.31944 Eigenvalues --- 0.32404 0.33304 0.33341 0.33402 0.33428 Eigenvalues --- 0.33578 0.33617 0.33659 0.33872 0.33991 Eigenvalues --- 0.34395 0.34478 0.34593 0.349701000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Angle between quadratic step and forces= 69.02 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012521 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R2 2.07294 0.00000 0.00000 0.00000 0.00000 2.07293 R3 2.07059 0.00000 0.00000 0.00000 0.00000 2.07058 R4 2.91226 0.00000 0.00000 0.00000 0.00000 2.91226 R5 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R6 2.07803 0.00000 0.00000 -0.00001 -0.00001 2.07803 R7 2.07047 0.00000 0.00000 0.00000 0.00000 2.07047 R8 2.07313 0.00000 0.00000 -0.00001 -0.00001 2.07313 R9 2.07142 0.00000 0.00000 0.00000 0.00000 2.07142 R10 2.89885 0.00001 0.00000 0.00002 0.00002 2.89887 R11 2.93278 0.00000 0.00000 0.00001 0.00001 2.93278 R12 2.07802 0.00000 0.00000 0.00000 0.00000 2.07803 R13 2.91366 0.00000 0.00000 0.00000 0.00000 2.91366 R14 2.07353 0.00000 0.00000 0.00000 0.00000 2.07353 R15 2.07048 0.00000 0.00000 -0.00001 -0.00001 2.07048 R16 2.91225 0.00000 0.00000 0.00001 0.00001 2.91226 R17 2.07058 0.00000 0.00000 0.00000 0.00000 2.07058 R18 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R19 2.07293 0.00000 0.00000 0.00000 0.00000 2.07293 A1 1.87893 0.00000 0.00000 0.00000 0.00000 1.87893 A2 1.88199 0.00000 0.00000 -0.00001 -0.00001 1.88198 A3 1.93998 0.00000 0.00000 0.00001 0.00001 1.93999 A4 1.87472 0.00000 0.00000 -0.00002 -0.00002 1.87470 A5 1.93268 0.00000 0.00000 0.00000 0.00000 1.93267 A6 1.95245 0.00000 0.00000 0.00002 0.00002 1.95247 A7 1.89681 0.00000 0.00000 0.00005 0.00005 1.89687 A8 1.88591 0.00000 0.00000 0.00002 0.00002 1.88592 A9 1.84765 0.00000 0.00000 0.00000 0.00000 1.84765 A10 2.04126 0.00000 0.00000 0.00000 0.00000 2.04126 A11 1.89694 0.00000 0.00000 -0.00006 -0.00006 1.89687 A12 1.88593 0.00000 0.00000 -0.00001 -0.00001 1.88592 A13 1.88003 0.00000 0.00000 0.00001 0.00001 1.88004 A14 1.94094 0.00000 0.00000 -0.00002 -0.00002 1.94093 A15 1.87962 0.00000 0.00000 0.00000 0.00000 1.87961 A16 1.93951 0.00000 0.00000 0.00000 0.00000 1.93951 A17 1.88004 0.00000 0.00000 0.00000 0.00000 1.88004 A18 1.94090 0.00000 0.00000 0.00002 0.00002 1.94092 A19 1.87211 0.00000 0.00000 0.00000 0.00000 1.87211 A20 1.95540 0.00000 0.00000 0.00005 0.00005 1.95545 A21 1.88059 0.00000 0.00000 0.00000 0.00000 1.88058 A22 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A23 1.87212 0.00000 0.00000 -0.00001 -0.00001 1.87211 A24 1.95549 0.00000 0.00000 -0.00004 -0.00004 1.95546 A25 1.93454 0.00000 0.00000 0.00001 0.00001 1.93455 A26 1.89932 0.00000 0.00000 -0.00003 -0.00003 1.89929 A27 1.91138 0.00000 0.00000 0.00000 0.00000 1.91138 A28 1.88396 0.00000 0.00000 0.00000 0.00000 1.88396 A29 1.93456 0.00000 0.00000 -0.00002 -0.00002 1.93454 A30 1.89925 0.00000 0.00000 0.00003 0.00003 1.89928 A31 1.95251 0.00000 0.00000 -0.00004 -0.00004 1.95248 A32 1.94001 0.00000 0.00000 -0.00001 -0.00001 1.93999 A33 1.93265 0.00000 0.00000 0.00002 0.00002 1.93267 A34 1.88195 0.00000 0.00000 0.00002 0.00002 1.88197 A35 1.87468 0.00000 0.00000 0.00002 0.00002 1.87470 A36 1.87894 0.00000 0.00000 -0.00001 -0.00001 1.87893 D1 -0.98221 0.00000 0.00000 -0.00025 -0.00025 -0.98246 D2 1.08699 0.00000 0.00000 -0.00026 -0.00026 1.08673 D3 -3.12202 0.00000 0.00000 -0.00024 -0.00024 -3.12226 D4 -3.06990 0.00000 0.00000 -0.00025 -0.00025 -3.07015 D5 -1.00070 0.00000 0.00000 -0.00026 -0.00026 -1.00096 D6 1.07347 0.00000 0.00000 -0.00024 -0.00024 1.07323 D7 1.12267 0.00000 0.00000 -0.00024 -0.00024 1.12243 D8 -3.09132 0.00000 0.00000 -0.00025 -0.00025 -3.09157 D9 -1.01715 0.00000 0.00000 -0.00023 -0.00023 -1.01738 D10 -1.08160 0.00000 0.00000 -0.00032 -0.00032 -1.08192 D11 1.00190 0.00000 0.00000 -0.00029 -0.00029 1.00161 D12 3.08546 0.00000 0.00000 -0.00032 -0.00032 3.08514 D13 1.05840 0.00000 0.00000 -0.00025 -0.00025 1.05814 D14 -3.14129 0.00000 0.00000 -0.00022 -0.00022 -3.14151 D15 -1.05773 0.00000 0.00000 -0.00025 -0.00025 -1.05798 D16 -3.08466 0.00000 0.00000 -0.00032 -0.00032 -3.08498 D17 -1.00116 0.00000 0.00000 -0.00029 -0.00029 -1.00145 D18 1.08240 0.00000 0.00000 -0.00032 -0.00032 1.08209 D19 1.08254 0.00000 0.00000 0.00009 0.00009 1.08263 D20 -0.99594 0.00000 0.00000 0.00011 0.00011 -0.99583 D21 -3.07435 0.00000 0.00000 0.00009 0.00009 -3.07426 D22 -1.06308 0.00000 0.00000 0.00000 0.00000 -1.06308 D23 -3.14157 0.00000 0.00000 0.00003 0.00003 -3.14154 D24 1.06321 0.00000 0.00000 0.00000 0.00000 1.06321 D25 3.07430 0.00000 0.00000 0.00009 0.00009 3.07439 D26 0.99582 0.00000 0.00000 0.00012 0.00012 0.99593 D27 -1.08259 0.00000 0.00000 0.00009 0.00009 -1.08250 D28 -1.05329 0.00000 0.00000 -0.00007 -0.00007 -1.05336 D29 1.04743 0.00000 0.00000 -0.00007 -0.00007 1.04736 D30 -3.13505 0.00000 0.00000 -0.00007 -0.00007 -3.13512 D31 1.04097 0.00000 0.00000 -0.00007 -0.00007 1.04090 D32 -3.14149 0.00000 0.00000 -0.00007 -0.00007 -3.14156 D33 -1.04078 0.00000 0.00000 -0.00007 -0.00007 -1.04086 D34 3.13522 0.00000 0.00000 -0.00007 -0.00007 3.13515 D35 -1.04724 0.00000 0.00000 -0.00007 -0.00007 -1.04731 D36 1.05346 0.00000 0.00000 -0.00007 -0.00007 1.05340 D37 1.01742 0.00000 0.00000 -0.00007 -0.00007 1.01735 D38 3.12231 0.00000 0.00000 -0.00008 -0.00008 3.12224 D39 -1.07317 0.00000 0.00000 -0.00008 -0.00008 -1.07325 D40 -1.12238 0.00000 0.00000 -0.00007 -0.00007 -1.12246 D41 0.98251 0.00000 0.00000 -0.00008 -0.00008 0.98243 D42 3.07021 0.00000 0.00000 -0.00009 -0.00009 3.07012 D43 3.09163 0.00000 0.00000 -0.00009 -0.00009 3.09155 D44 -1.08666 0.00000 0.00000 -0.00009 -0.00009 -1.08675 D45 1.00104 0.00000 0.00000 -0.00010 -0.00010 1.00094 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000460 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-3.322123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.0974 -DE/DX = 0.0 ! ! R2 R(2,3) 1.097 -DE/DX = 0.0 ! ! R3 R(3,4) 1.0957 -DE/DX = 0.0 ! ! R4 R(3,13) 1.5411 -DE/DX = 0.0 ! ! R5 R(5,11) 1.0973 -DE/DX = 0.0 ! ! R6 R(6,10) 1.0996 -DE/DX = 0.0 ! ! R7 R(7,12) 1.0956 -DE/DX = 0.0 ! ! R8 R(8,11) 1.0971 -DE/DX = 0.0 ! ! R9 R(9,12) 1.0961 -DE/DX = 0.0 ! ! R10 R(10,12) 1.534 -DE/DX = 0.0 ! ! R11 R(10,13) 1.552 -DE/DX = 0.0 ! ! R12 R(10,16) 1.0996 -DE/DX = 0.0 ! ! R13 R(11,13) 1.5418 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0973 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0957 -DE/DX = 0.0 ! ! R16 R(13,18) 1.5411 -DE/DX = 0.0 ! ! R17 R(17,18) 1.0957 -DE/DX = 0.0 ! ! R18 R(18,19) 1.0974 -DE/DX = 0.0 ! ! R19 R(18,20) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,3,2) 107.6549 -DE/DX = 0.0 ! ! A2 A(1,3,4) 107.8298 -DE/DX = 0.0 ! ! A3 A(1,3,13) 111.1526 -DE/DX = 0.0 ! ! A4 A(2,3,4) 107.4134 -DE/DX = 0.0 ! ! A5 A(2,3,13) 110.7343 -DE/DX = 0.0 ! ! A6 A(4,3,13) 111.8672 -DE/DX = 0.0 ! ! A7 A(6,10,12) 108.6794 -DE/DX = 0.0 ! ! A8 A(6,10,13) 108.0545 -DE/DX = 0.0 ! ! A9 A(6,10,16) 105.8624 -DE/DX = 0.0 ! ! A10 A(12,10,13) 116.9555 -DE/DX = 0.0 ! ! A11 A(12,10,16) 108.6865 -DE/DX = 0.0 ! ! A12 A(13,10,16) 108.0558 -DE/DX = 0.0 ! ! A13 A(5,11,8) 107.7176 -DE/DX = 0.0 ! ! A14 A(5,11,13) 111.2079 -DE/DX = 0.0 ! ! A15 A(5,11,14) 107.6941 -DE/DX = 0.0 ! ! A16 A(8,11,13) 111.126 -DE/DX = 0.0 ! ! A17 A(8,11,14) 107.7181 -DE/DX = 0.0 ! ! A18 A(13,11,14) 111.2055 -DE/DX = 0.0 ! ! A19 A(7,12,9) 107.264 -DE/DX = 0.0 ! ! A20 A(7,12,10) 112.0363 -DE/DX = 0.0 ! ! A21 A(7,12,15) 107.7498 -DE/DX = 0.0 ! ! A22 A(9,12,10) 110.2453 -DE/DX = 0.0 ! ! A23 A(9,12,15) 107.2643 -DE/DX = 0.0 ! ! A24 A(10,12,15) 112.0415 -DE/DX = 0.0 ! ! A25 A(3,13,10) 110.8408 -DE/DX = 0.0 ! ! A26 A(3,13,11) 108.8232 -DE/DX = 0.0 ! ! A27 A(3,13,18) 109.5138 -DE/DX = 0.0 ! ! A28 A(10,13,11) 107.9428 -DE/DX = 0.0 ! ! A29 A(10,13,18) 110.8419 -DE/DX = 0.0 ! ! A30 A(11,13,18) 108.8192 -DE/DX = 0.0 ! ! A31 A(13,18,17) 111.8707 -DE/DX = 0.0 ! ! A32 A(13,18,19) 111.1541 -DE/DX = 0.0 ! ! A33 A(13,18,20) 110.7327 -DE/DX = 0.0 ! ! A34 A(17,18,19) 107.8278 -DE/DX = 0.0 ! ! A35 A(17,18,20) 107.4114 -DE/DX = 0.0 ! ! A36 A(19,18,20) 107.6552 -DE/DX = 0.0 ! ! D1 D(1,3,13,10) -56.2764 -DE/DX = 0.0 ! ! D2 D(1,3,13,11) 62.2801 -DE/DX = 0.0 ! ! D3 D(1,3,13,18) -178.8788 -DE/DX = 0.0 ! ! D4 D(2,3,13,10) -175.8924 -DE/DX = 0.0 ! ! D5 D(2,3,13,11) -57.3359 -DE/DX = 0.0 ! ! D6 D(2,3,13,18) 61.5052 -DE/DX = 0.0 ! ! D7 D(4,3,13,10) 64.3242 -DE/DX = 0.0 ! ! D8 D(4,3,13,11) -177.1193 -DE/DX = 0.0 ! ! D9 D(4,3,13,18) -58.2782 -DE/DX = 0.0 ! ! D10 D(6,10,12,7) -61.9713 -DE/DX = 0.0 ! ! D11 D(6,10,12,9) 57.4044 -DE/DX = 0.0 ! ! D12 D(6,10,12,15) 176.7839 -DE/DX = 0.0 ! ! D13 D(13,10,12,7) 60.6416 -DE/DX = 0.0 ! ! D14 D(13,10,12,9) -179.9828 -DE/DX = 0.0 ! ! D15 D(13,10,12,15) -60.6033 -DE/DX = 0.0 ! ! D16 D(16,10,12,7) -176.7381 -DE/DX = 0.0 ! ! D17 D(16,10,12,9) -57.3625 -DE/DX = 0.0 ! ! D18 D(16,10,12,15) 62.017 -DE/DX = 0.0 ! ! D19 D(6,10,13,3) 62.0248 -DE/DX = 0.0 ! ! D20 D(6,10,13,11) -57.0633 -DE/DX = 0.0 ! ! D21 D(6,10,13,18) -176.1473 -DE/DX = 0.0 ! ! D22 D(12,10,13,3) -60.9103 -DE/DX = 0.0 ! ! D23 D(12,10,13,11) -179.9984 -DE/DX = 0.0 ! ! D24 D(12,10,13,18) 60.9176 -DE/DX = 0.0 ! ! D25 D(16,10,13,3) 176.1442 -DE/DX = 0.0 ! ! D26 D(16,10,13,11) 57.056 -DE/DX = 0.0 ! ! D27 D(16,10,13,18) -62.028 -DE/DX = 0.0 ! ! D28 D(5,11,13,3) -60.3492 -DE/DX = 0.0 ! ! D29 D(5,11,13,10) 60.0134 -DE/DX = 0.0 ! ! D30 D(5,11,13,18) -179.6249 -DE/DX = 0.0 ! ! D31 D(8,11,13,3) 59.6432 -DE/DX = 0.0 ! ! D32 D(8,11,13,10) -179.9941 -DE/DX = 0.0 ! ! D33 D(8,11,13,18) -59.6325 -DE/DX = 0.0 ! ! D34 D(14,11,13,3) 179.6347 -DE/DX = 0.0 ! ! D35 D(14,11,13,10) -60.0026 -DE/DX = 0.0 ! ! D36 D(14,11,13,18) 60.359 -DE/DX = 0.0 ! ! D37 D(3,13,18,17) 58.2939 -DE/DX = 0.0 ! ! D38 D(3,13,18,19) 178.8953 -DE/DX = 0.0 ! ! D39 D(3,13,18,20) -61.4883 -DE/DX = 0.0 ! ! D40 D(10,13,18,17) -64.3079 -DE/DX = 0.0 ! ! D41 D(10,13,18,19) 56.2936 -DE/DX = 0.0 ! ! D42 D(10,13,18,20) 175.9099 -DE/DX = 0.0 ! ! D43 D(11,13,18,17) 177.1375 -DE/DX = 0.0 ! ! D44 D(11,13,18,19) -62.261 -DE/DX = 0.0 ! ! D45 D(11,13,18,20) 57.3553 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RB3LYP|6-31G(d)|C6H14|PCUSER|09-Dec-2010|0||#N GEOM= ALLCHECK GUESS=READ SCRF=CHECK GENCHK RB3LYP/6-31G(D) FREQ||2,2-Dimeth ylbutane(CH3(CH3)2CCH2CH3)||0,1|H,-0.6225969948,-1.9029238943,-0.99510 94524|H,1.1486961645,-1.9008561987,-0.9774908832|C,0.2627384211,-1.254 5136957,-1.0024113317|H,0.2763883334,-0.7160833841,-1.956601618|H,-0.5 5567075,-1.7866669095,1.5819644014|H,-1.8958906578,-0.1347226256,0.339 1646906|H,-1.3876892078,0.8921300418,-1.9162912435|H,1.2151502646,-1.7 373096949,1.5377991483|H,-2.2513565405,2.0042419522,-0.8522819844|C,-1 .0457233101,0.5532423757,0.2245075664|C,0.3104394528,-1.1179262638,1.5 005182718|C,-1.3081213047,1.4614636777,-0.983568079|C,0.2563024112,-0. 2909838828,0.2003198461|H,0.3141350987,-0.4678559012,2.3844775158|H,-0 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I FELL INTO A REVERIE ... THE ATOMS WERE GAMBOLING BEFORE MY EYES ... I SAW HOW TWO SMALL ONES UNITED TO FORM A PAIR; HOW THE LARGER ONES SEIZED TWO OF THE SMALLER ONES; HOW STILL LARGER ONES KEPT HOLD OF THREE OR FOUR SMALLER ONES ... I SAW HOW THE LARGER ONES FORMED A CHAIN ... THIS WAS THE ORIGIN OF THE STRUCTURE THEORY. -- C.F.KEKULE VON STRADONITZ Job cpu time: 0 days 1 hours 49 minutes 3.0 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Thu Dec 09 19:48:29 2010.