Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5584. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Nov-2017 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\ex ercise1_ts_opt_pm6_MOS_trial1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine p op=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=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=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------------------- exercise1_ts_opt_pm6_MOS_trial1 ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.37354 1.41132 0.5098 C 1.25729 0.7106 -0.28508 C 1.26316 -0.70063 -0.28529 C 0.38589 -1.40894 0.50978 C -1.45397 -0.69633 -0.25415 C -1.45911 0.68538 -0.25385 H 0.25537 2.4813 0.4013 H 1.84128 1.23046 -1.04404 H 1.85118 -1.21533 -1.04469 H 0.2757 -2.47963 0.40055 H -1.9785 -1.25477 0.51095 H -1.98896 1.23932 0.51097 H 0.06916 -1.0401 1.4804 H 0.06002 1.03981 1.48048 H -1.28819 -1.24789 -1.17167 H -1.29786 1.23837 -1.17141 Add virtual bond connecting atoms C5 and C4 Dist= 4.00D+00. Add virtual bond connecting atoms C6 and C1 Dist= 3.99D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1139 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4112 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1158 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9582 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 121.7543 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 102.0459 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 87.4274 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 113.3631 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.703 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1477 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.3436 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.708 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.3395 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1485 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.9012 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.9756 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 121.7592 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 102.0232 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 87.4025 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 113.3783 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8748 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 89.5654 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 90.0714 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 120.9173 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 120.6575 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 114.2055 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8924 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 89.621 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.0935 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.8996 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 120.6428 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 114.1997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6394 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.9125 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2671 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7152 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 33.5114 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -156.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.0856 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 175.024 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -70.7764 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 176.9371 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -60.1244 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 54.0751 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -69.7154 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) 53.223 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,16) 167.4226 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0339 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 169.7132 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -169.7705 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.0234 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.6327 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 170.2063 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) -33.4597 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -109.9295 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.6441 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,13) 156.9781 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -52.0792 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -175.0093 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) 70.7851 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -176.9235 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 60.1464 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) -54.0593 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 69.7197 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -53.2104 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,15) -167.4161 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0046 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -102.0307 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 102.4917 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 101.9478 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -0.0783 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -155.5559 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) -102.4682 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) 155.5057 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) 0.0281 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892331 3.054716 2.717309 2.115770 0.000000 6 C 2.113943 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667256 8 H 2.145084 1.089644 2.153840 3.391007 3.898085 9 H 3.391040 2.153814 1.089667 2.144974 3.437777 10 H 3.893718 3.407518 2.147165 1.081880 2.569160 11 H 3.555298 3.868676 3.383699 2.369410 1.082762 12 H 2.368755 3.383987 3.869587 3.557132 2.149034 13 H 2.654089 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755834 2.654209 2.883623 15 H 3.558099 3.331840 2.755820 2.378178 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146805 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437160 2.483689 0.000000 9 H 3.898226 4.278152 2.445814 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815813 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332657 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331705 3.994004 3.142105 2.536695 16 H 1.083379 2.535904 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275542 2.079933 0.000000 15 H 1.818724 3.083592 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753963 2.985932 2.486278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 0.373538 1.411322 0.509798 2 6 0 1.257286 0.710600 -0.285083 3 6 0 1.263161 -0.700624 -0.285290 4 6 0 0.385893 -1.408936 0.509776 5 6 0 -1.453966 -0.696328 -0.254154 6 6 0 -1.459112 0.685380 -0.253851 7 1 0 0.255367 2.481302 0.401298 8 1 0 1.841274 1.230465 -1.044044 9 1 0 1.851182 -1.215329 -1.044688 10 1 0 0.275706 -2.479634 0.400551 11 1 0 -1.978496 -1.254777 0.510945 12 1 0 -1.988964 1.239316 0.510965 13 1 0 0.069160 -1.040104 1.480395 14 1 0 0.060017 1.039809 1.480484 15 1 0 -1.288187 -1.247892 -1.171667 16 1 0 -1.297861 1.238367 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992776 3.8658822 2.4556940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.705884701084 2.667011190869 0.963378356607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.375926329342 1.342838930688 -0.538729041627 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.387028371423 -1.323987926148 -0.539120214937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.729232063845 -2.662504020994 0.963336782632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.747597538056 -1.315869190103 -0.480281702063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.757321892807 1.295180512096 -0.479709115045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.482572973428 4.688981940069 0.758343071189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.479504248142 2.325241040089 -1.972957477168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.498226474446 -2.296639771532 -1.974174460798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.521009713115 -4.685828409667 0.756931445767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.738816019819 -2.371184337547 0.965545872481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.758596618722 2.341968355105 0.965583667004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.130694364400 -1.965511488268 2.797540872007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.113414953361 1.964954438117 2.797709057633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.434321080708 -2.358173662508 -2.214129995426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.452601216629 2.340174917690 -2.213642446083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466415944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860304595 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.08D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.86D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.34949 -0.08833 0.47074 0.36853 -0.04158 2 1PX 0.04187 -0.11797 0.05623 -0.05892 -0.16492 3 1PY -0.09826 0.03932 0.01135 0.08469 0.02242 4 1PZ -0.05785 0.03532 -0.05762 0.12113 0.05052 5 2 C 1S 0.42075 -0.30339 0.28840 -0.26983 -0.18306 6 1PX -0.08894 -0.01629 -0.08394 -0.15072 -0.01538 7 1PY -0.06886 0.06975 0.20415 0.20316 -0.12129 8 1PZ 0.05901 -0.01150 0.06473 0.17741 -0.00892 9 3 C 1S 0.42074 -0.30455 -0.28733 -0.26956 0.18333 10 1PX -0.08945 -0.01535 0.08229 -0.14901 0.01666 11 1PY 0.06812 -0.06905 0.20513 -0.20465 -0.12094 12 1PZ 0.05905 -0.01180 -0.06471 0.17743 0.00851 13 4 C 1S 0.34930 -0.09041 -0.47042 0.36873 0.04110 14 1PX 0.04108 -0.11767 -0.05582 -0.05811 0.16458 15 1PY 0.09865 -0.04034 0.01093 -0.08517 0.02379 16 1PZ -0.05787 0.03563 0.05758 0.12101 -0.05086 17 5 C 1S 0.27694 0.50596 -0.12045 -0.12828 -0.40898 18 1PX 0.04566 -0.04541 -0.03296 0.05764 0.03576 19 1PY 0.06308 0.14403 0.08468 -0.08271 0.27865 20 1PZ 0.01257 -0.00508 -0.01087 0.06215 0.00316 21 6 C 1S 0.27710 0.50645 0.11822 -0.12766 0.40902 22 1PX 0.04619 -0.04427 0.03266 0.05706 -0.03811 23 1PY -0.06263 -0.14403 0.08564 0.08355 0.27825 24 1PZ 0.01256 -0.00512 0.01098 0.06225 -0.00320 25 7 H 1S 0.12151 -0.01581 0.22685 0.21646 0.00729 26 8 H 1S 0.13871 -0.12334 0.13543 -0.18319 -0.11895 27 9 H 1S 0.13871 -0.12386 -0.13496 -0.18305 0.11924 28 10 H 1S 0.12142 -0.01675 -0.22676 0.21653 -0.00755 29 11 H 1S 0.11318 0.21050 -0.07982 -0.01917 -0.28975 30 12 H 1S 0.11324 0.21085 0.07885 -0.01882 0.28969 31 13 H 1S 0.16150 -0.00821 -0.17520 0.23630 -0.03413 32 14 H 1S 0.16159 -0.00741 0.17522 0.23628 0.03370 33 15 H 1S 0.11886 0.19648 -0.08249 -0.05959 -0.27197 34 16 H 1S 0.11895 0.19681 0.08162 -0.05923 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23981 0.06017 -0.00933 -0.00423 0.02895 2 1PX 0.15033 0.01396 -0.08354 -0.24103 -0.00962 3 1PY -0.11843 0.34636 0.09825 0.04718 0.04762 4 1PZ -0.25307 -0.15526 0.15885 0.30683 0.14827 5 2 C 1S 0.28064 0.00134 0.02516 -0.01994 -0.01961 6 1PX 0.06979 0.12891 0.20783 0.18775 0.13967 7 1PY 0.16694 0.29777 -0.03711 -0.28527 0.05599 8 1PZ -0.11744 -0.23157 -0.13239 -0.16012 -0.07025 9 3 C 1S -0.28060 0.00143 0.02496 -0.01981 -0.01992 10 1PX -0.07113 0.13136 0.20732 0.18534 0.14088 11 1PY 0.16628 -0.29667 0.03899 0.28682 -0.05485 12 1PZ 0.11744 -0.23177 -0.13233 -0.16010 -0.07143 13 4 C 1S 0.23985 0.06010 -0.00917 -0.00422 0.02865 14 1PX -0.14942 0.01674 -0.08276 -0.24050 -0.00967 15 1PY -0.11985 -0.34617 -0.09907 -0.04902 -0.05046 16 1PZ 0.25296 -0.15548 0.15876 0.30706 0.14744 17 5 C 1S -0.14374 0.01041 -0.00306 -0.02073 0.02203 18 1PX 0.03140 -0.00523 -0.19985 0.11046 0.11340 19 1PY 0.09387 -0.09583 -0.04551 -0.19026 0.56183 20 1PZ 0.04949 -0.13619 0.42625 -0.22224 -0.03002 21 6 C 1S 0.14382 0.01020 -0.00302 -0.02075 0.02210 22 1PX -0.03225 -0.00592 -0.20033 0.10902 0.11775 23 1PY 0.09344 0.09573 0.04385 0.19116 -0.56095 24 1PZ -0.04991 -0.13618 0.42626 -0.22196 -0.02982 25 7 H 1S -0.18739 0.26320 0.05761 0.03534 0.03294 26 8 H 1S 0.25967 0.24384 0.13840 0.04720 0.10191 27 9 H 1S -0.25960 0.24395 0.13817 0.04733 0.10263 28 10 H 1S 0.18750 0.26315 0.05776 0.03520 0.03482 29 11 H 1S -0.07771 -0.02107 0.28214 -0.07460 -0.25529 30 12 H 1S 0.07756 -0.02120 0.28221 -0.07456 -0.25508 31 13 H 1S 0.24386 -0.14811 0.10460 0.23698 0.10471 32 14 H 1S -0.24393 -0.14803 0.10461 0.23681 0.10587 33 15 H 1S -0.12463 0.11914 -0.24209 0.19882 -0.16999 34 16 H 1S 0.12482 0.11903 -0.24210 0.19866 -0.17020 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 1 1 C 1S -0.05068 -0.00825 0.05246 0.00576 0.01050 2 1PX -0.08927 0.31061 0.12128 0.07347 0.10538 3 1PY 0.48440 -0.04609 0.01089 0.33026 0.05715 4 1PZ -0.11684 0.23335 -0.28927 -0.03722 -0.23689 5 2 C 1S -0.06366 0.02471 -0.06504 0.04697 -0.02028 6 1PX 0.14357 0.28944 -0.24415 0.04415 -0.14748 7 1PY 0.00515 0.18705 -0.02180 -0.38677 0.00498 8 1PZ -0.20126 0.27133 0.21314 0.19898 0.13706 9 3 C 1S 0.06358 0.02137 0.06608 0.04706 0.02022 10 1PX -0.14204 0.27953 0.25805 0.04135 0.14668 11 1PY 0.00305 -0.18351 -0.02891 0.38705 0.00579 12 1PZ 0.20168 0.28031 -0.20017 0.19845 -0.13784 13 4 C 1S 0.05082 -0.00578 -0.05278 0.00572 -0.01044 14 1PX 0.08615 0.31513 -0.10624 0.07545 -0.10615 15 1PY 0.48486 0.04702 0.01237 -0.32945 0.05664 16 1PZ 0.11824 0.21883 0.30032 -0.03706 0.23664 17 5 C 1S 0.02251 0.01009 -0.00084 0.00362 -0.00033 18 1PX -0.00034 -0.29989 -0.12622 -0.16898 0.15850 19 1PY -0.00200 -0.03549 0.00049 0.10799 0.00164 20 1PZ 0.04510 -0.19596 0.26523 -0.04947 -0.37578 21 6 C 1S -0.02230 0.01003 0.00133 0.00352 0.00029 22 1PX 0.00025 -0.30638 0.11177 -0.16846 -0.15835 23 1PY -0.00514 0.03319 0.00312 -0.10925 0.00027 24 1PZ -0.04562 -0.18262 -0.27407 -0.04936 0.37609 25 7 H 1S 0.34733 -0.08679 0.05172 0.26969 0.06238 26 8 H 1S 0.12740 0.06096 -0.27109 -0.22269 -0.16165 27 9 H 1S -0.12673 0.04840 0.27398 -0.22211 0.16191 28 10 H 1S -0.34730 -0.08358 -0.05606 0.26948 -0.06266 29 11 H 1S 0.03430 0.01983 0.20594 -0.00900 -0.28240 30 12 H 1S -0.03560 0.03035 -0.20464 -0.00869 0.28247 31 13 H 1S 0.18698 0.08631 0.20284 -0.15825 0.18450 32 14 H 1S -0.18628 0.09636 -0.19824 -0.15858 -0.18444 33 15 H 1S -0.02477 0.09657 -0.19750 -0.03119 0.27943 34 16 H 1S 0.02396 0.08677 0.20178 -0.03132 -0.27964 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.05541 -0.04728 -0.08124 -0.01879 -0.04939 2 1PX -0.46483 0.05788 0.47914 -0.02691 0.34799 3 1PY -0.15992 0.04622 0.14658 0.00733 0.09978 4 1PZ -0.26597 -0.02958 0.28362 -0.01948 0.18007 5 2 C 1S 0.00083 0.00637 -0.00430 0.01679 -0.05375 6 1PX -0.18944 0.35139 -0.23097 0.34195 -0.30369 7 1PY -0.03507 0.02500 -0.04841 0.01035 -0.00409 8 1PZ -0.23926 0.30877 -0.21095 0.29103 -0.29864 9 3 C 1S -0.00018 0.00638 -0.00418 -0.01680 0.05368 10 1PX 0.22347 0.33137 -0.22706 -0.34533 0.30375 11 1PY -0.03534 -0.01876 0.04640 0.00821 -0.00158 12 1PZ 0.26842 0.28361 -0.20717 -0.29380 0.29826 13 4 C 1S -0.05949 -0.04158 -0.08123 0.01759 0.04906 14 1PX 0.47013 0.01263 0.48049 0.03385 -0.34795 15 1PY -0.16026 -0.03037 -0.14310 0.00542 0.09690 16 1PZ 0.26184 -0.05510 0.28341 0.02367 -0.17958 17 5 C 1S 0.02920 0.07364 0.04579 -0.06960 -0.05829 18 1PX -0.19445 0.48808 0.21800 -0.48611 -0.34850 19 1PY -0.02832 -0.09687 -0.04178 0.06804 0.05489 20 1PZ -0.09961 0.19063 0.09229 -0.19618 -0.14621 21 6 C 1S -0.02187 0.07637 0.04487 0.07053 0.05861 22 1PX 0.24080 0.46562 0.21002 0.48835 0.34861 23 1PY -0.01691 0.10273 0.04239 0.07245 0.05771 24 1PZ 0.11768 0.18030 0.08926 0.19759 0.14661 25 7 H 1S -0.04086 0.01064 0.00713 -0.00188 -0.02133 26 8 H 1S 0.05328 -0.00930 -0.03348 -0.01120 0.00093 27 9 H 1S -0.05411 -0.00398 -0.03367 0.01075 -0.00107 28 10 H 1S 0.04176 0.00672 0.00695 0.00186 0.02140 29 11 H 1S 0.05258 0.00750 0.04819 0.04328 -0.00079 30 12 H 1S -0.05173 0.01269 0.04891 -0.04280 0.00083 31 13 H 1S -0.01151 -0.09643 0.01155 0.07273 -0.01739 32 14 H 1S 0.00186 -0.09733 0.01259 -0.07272 0.01736 33 15 H 1S 0.07658 0.01990 0.04242 0.03156 0.00205 34 16 H 1S -0.07441 0.02706 0.04298 -0.03099 -0.00188 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20971 0.21010 0.21630 1 1 C 1S -0.03961 -0.14394 0.02925 -0.01863 0.14620 2 1PX -0.13121 -0.22052 0.00101 -0.00934 0.11176 3 1PY 0.22541 0.08793 0.00224 0.03997 -0.40387 4 1PZ 0.02727 0.31221 0.00550 -0.01836 0.07913 5 2 C 1S -0.14351 0.07242 0.00633 0.02404 -0.24323 6 1PX -0.05978 -0.29704 -0.00648 -0.00121 0.07372 7 1PY 0.56918 0.06040 -0.03690 0.01721 -0.15005 8 1PZ 0.04774 0.29507 -0.00634 0.00457 -0.07033 9 3 C 1S 0.14381 0.07174 -0.00608 0.02419 -0.24080 10 1PX 0.05437 -0.29613 0.00672 -0.00116 0.07112 11 1PY 0.56946 -0.06400 -0.03697 -0.01728 0.15135 12 1PZ -0.04704 0.29528 0.00634 0.00462 -0.06943 13 4 C 1S 0.03931 -0.14375 -0.02913 -0.01880 0.14494 14 1PX 0.12894 -0.21972 -0.00111 -0.00910 0.10742 15 1PY 0.22598 -0.09020 0.00168 -0.03997 0.40402 16 1PZ -0.02664 0.31195 -0.00549 -0.01826 0.08055 17 5 C 1S 0.01085 0.00307 0.20528 -0.02474 0.01624 18 1PX 0.00020 0.01140 0.06557 0.17175 0.00068 19 1PY 0.02348 -0.00181 0.62759 0.02246 -0.01580 20 1PZ 0.00054 -0.00457 0.02641 -0.39912 -0.04762 21 6 C 1S -0.01080 0.00310 -0.20485 -0.02505 0.01614 22 1PX -0.00037 0.01145 -0.07070 0.17235 0.00032 23 1PY 0.02350 0.00190 0.62738 -0.02013 0.01657 24 1PZ -0.00048 -0.00454 -0.02568 -0.39959 -0.04781 25 7 H 1S -0.24694 0.04591 -0.02693 -0.02831 0.29784 26 8 H 1S -0.11039 0.31075 0.01438 -0.02075 0.16613 27 9 H 1S 0.11083 0.31072 -0.01458 -0.02081 0.16574 28 10 H 1S 0.24677 0.04527 0.02628 -0.02812 0.29830 29 11 H 1S 0.00902 0.00541 0.16506 0.41227 0.02812 30 12 H 1S -0.00912 0.00537 -0.16601 0.41251 0.02788 31 13 H 1S -0.07527 -0.20599 0.01958 0.03863 -0.28629 32 14 H 1S 0.07504 -0.20625 -0.01944 0.03869 -0.28593 33 15 H 1S 0.00329 -0.00749 0.16684 -0.36545 -0.06313 34 16 H 1S -0.00328 -0.00747 -0.16670 -0.36608 -0.06354 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S 0.21303 -0.16696 0.39975 0.00821 -0.18669 2 1PX 0.23185 0.01898 -0.04646 0.01064 0.05195 3 1PY -0.03666 0.11574 0.14298 0.01583 -0.36961 4 1PZ -0.34153 -0.15150 0.14487 0.01123 0.00847 5 2 C 1S -0.35175 0.33982 -0.00553 0.07409 -0.15009 6 1PX 0.24844 0.13185 0.05859 0.04230 0.07767 7 1PY -0.02996 -0.05481 -0.03315 0.00469 0.28548 8 1PZ -0.17352 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0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11899 22 1PX 0.00000 1.02286 23 1PY 0.00000 0.00000 1.02269 24 1PZ 0.00000 0.00000 0.00000 1.11572 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86531 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98508 3 1PY 1.08817 4 1PZ 1.07109 5 2 C 1S 1.10060 6 1PX 1.00935 7 1PY 0.99332 8 1PZ 1.05078 9 3 C 1S 1.10057 10 1PX 1.00972 11 1PY 0.99282 12 1PZ 1.05062 13 4 C 1S 1.12398 14 1PX 0.98533 15 1PY 1.08813 16 1PZ 1.07116 17 5 C 1S 1.11902 18 1PX 1.02283 19 1PY 1.02284 20 1PZ 1.11571 21 6 C 1S 1.11899 22 1PX 1.02286 23 1PY 1.02269 24 1PZ 1.11572 25 7 H 1S 0.86535 26 8 H 1S 0.86249 27 9 H 1S 0.86250 28 10 H 1S 0.86531 29 11 H 1S 0.86255 30 12 H 1S 0.86254 31 13 H 1S 0.85079 32 14 H 1S 0.85080 33 15 H 1S 0.85615 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268607 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280259 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.850802 0.000000 0.000000 15 H 0.000000 0.000000 0.856153 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149198 15 H 0.143847 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 APT charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149198 15 H 0.143847 16 H 0.143851 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0011 Z= 0.1479 Tot= 0.5516 N-N= 1.440466415944D+02 E-N=-2.461433695182D+02 KE=-2.102700704409D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075200 2 O -0.952667 -0.971433 3 O -0.926209 -0.941248 4 O -0.805949 -0.818317 5 O -0.751843 -0.777572 6 O -0.656494 -0.680205 7 O -0.619266 -0.613093 8 O -0.588246 -0.586479 9 O -0.530474 -0.499596 10 O -0.512352 -0.489814 11 O -0.501752 -0.505142 12 O -0.462305 -0.453859 13 O -0.461046 -0.480564 14 O -0.440198 -0.447686 15 O -0.429251 -0.457720 16 O -0.327555 -0.360844 17 O -0.325330 -0.354734 18 V 0.017322 -0.260075 19 V 0.030669 -0.254566 20 V 0.098248 -0.218336 21 V 0.184928 -0.168046 22 V 0.193664 -0.188151 23 V 0.209713 -0.151704 24 V 0.210096 -0.237069 25 V 0.216298 -0.211566 26 V 0.218228 -0.178875 27 V 0.224912 -0.243709 28 V 0.229006 -0.244548 29 V 0.234956 -0.245856 30 V 0.238249 -0.189051 31 V 0.239726 -0.207082 32 V 0.244457 -0.201750 33 V 0.244617 -0.228607 34 V 0.249277 -0.209626 Total kinetic energy from orbitals=-2.102700704409D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.463 -0.020 60.141 -7.651 -0.036 24.979 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086371 0.000017009 0.000018060 2 6 -0.000028723 -0.000054391 0.000019154 3 6 0.000019725 0.000083212 -0.000018968 4 6 -0.000016577 -0.000018859 0.000000295 5 6 0.000000403 0.000024600 0.000025485 6 6 -0.000059960 -0.000027758 -0.000029401 7 1 0.000008416 -0.000001525 -0.000000645 8 1 -0.000005651 -0.000000916 -0.000003190 9 1 -0.000001003 0.000002309 -0.000001062 10 1 0.000029554 -0.000013411 0.000016025 11 1 -0.000019026 0.000009238 -0.000001338 12 1 0.000009394 -0.000005450 -0.000000644 13 1 -0.000028535 -0.000011460 -0.000020134 14 1 -0.000010616 0.000003003 -0.000016948 15 1 0.000019114 -0.000001465 0.000004276 16 1 -0.000002886 -0.000004136 0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086371 RMS 0.000025523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056768 RMS 0.000012854 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10184 0.00172 0.00752 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02330 0.02699 0.02797 Eigenvalues --- 0.03030 0.03066 0.03218 0.04147 0.04158 Eigenvalues --- 0.04301 0.04757 0.04800 0.05106 0.06053 Eigenvalues --- 0.06090 0.06239 0.07164 0.08989 0.10731 Eigenvalues --- 0.11014 0.12589 0.13265 0.25789 0.25890 Eigenvalues --- 0.25936 0.26063 0.26621 0.27252 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40477 0.56168 Eigenvalues --- 0.56713 0.64383 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R5 D40 1 -0.59297 -0.59239 0.16010 -0.15733 0.15623 D42 D5 D22 R1 R7 1 -0.15622 0.13983 -0.13962 0.13642 0.13619 RFO step: Lambda0=1.411195896D-08 Lambda=-2.63933014D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037100 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00003 0.00000 -0.00007 -0.00007 2.60738 R2 3.99477 0.00005 0.00000 0.00148 0.00148 3.99626 R3 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R4 2.05151 -0.00001 0.00000 -0.00010 -0.00010 2.05141 R5 2.66685 -0.00006 0.00000 -0.00024 -0.00024 2.66661 R6 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 R7 2.60716 0.00003 0.00000 0.00022 0.00022 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 3.99823 0.00000 0.00000 -0.00196 -0.00196 3.99626 R10 2.04446 0.00001 0.00000 0.00008 0.00008 2.04454 R11 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R12 2.61107 -0.00002 0.00000 0.00007 0.00007 2.61114 R13 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R14 2.04714 0.00000 0.00000 0.00006 0.00006 2.04720 R15 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R16 2.04729 -0.00001 0.00000 -0.00009 -0.00009 2.04720 A1 1.74443 -0.00001 0.00000 -0.00042 -0.00042 1.74401 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 2.12501 0.00000 0.00000 0.00019 0.00019 2.12521 A4 1.78104 0.00001 0.00000 0.00031 0.00031 1.78134 A5 1.52590 -0.00001 0.00000 -0.00052 -0.00052 1.52537 A6 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A7 2.10667 0.00002 0.00000 0.00018 0.00018 2.10684 A8 2.09697 -0.00001 0.00000 -0.00012 -0.00012 2.09686 A9 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06545 A10 2.10675 0.00001 0.00000 0.00009 0.00009 2.10684 A11 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A12 2.09699 0.00000 0.00000 -0.00013 -0.00013 2.09686 A13 1.74360 -0.00001 0.00000 0.00040 0.00040 1.74401 A14 2.11142 0.00000 0.00000 -0.00030 -0.00030 2.11113 A15 2.12510 0.00001 0.00000 0.00011 0.00011 2.12521 A16 1.78064 0.00003 0.00000 0.00070 0.00070 1.78134 A17 1.52546 -0.00002 0.00000 -0.00009 -0.00009 1.52537 A18 1.97883 0.00000 0.00000 -0.00021 -0.00021 1.97862 A19 1.91768 0.00001 0.00000 0.00022 0.00022 1.91790 A20 1.56321 0.00001 0.00000 0.00080 0.00080 1.56401 A21 1.57204 -0.00001 0.00000 0.00004 0.00004 1.57208 A22 2.11041 0.00000 0.00000 -0.00028 -0.00028 2.11013 A23 2.10587 -0.00001 0.00000 -0.00013 -0.00013 2.10574 A24 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 A25 1.91798 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A26 1.56418 0.00001 0.00000 -0.00017 -0.00017 1.56401 A27 1.57243 0.00000 0.00000 -0.00034 -0.00034 1.57209 A28 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A29 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A30 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 D1 -1.04090 0.00000 0.00000 0.00021 0.00021 -1.04069 D2 1.91834 0.00001 0.00000 0.00038 0.00038 1.91871 D3 -2.97172 -0.00001 0.00000 0.00013 0.00013 -2.97159 D4 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D5 0.58488 -0.00001 0.00000 -0.00063 -0.00063 0.58425 D6 -2.73906 -0.00001 0.00000 -0.00047 -0.00047 -2.73953 D7 0.90906 0.00000 0.00000 -0.00024 -0.00024 0.90882 D8 3.05475 0.00000 0.00000 -0.00030 -0.00030 3.05445 D9 -1.23528 0.00000 0.00000 -0.00021 -0.00021 -1.23549 D10 3.08814 -0.00001 0.00000 -0.00028 -0.00028 3.08785 D11 -1.04937 0.00000 0.00000 -0.00034 -0.00034 -1.04971 D12 0.94379 0.00000 0.00000 -0.00025 -0.00025 0.94354 D13 -1.21676 -0.00001 0.00000 -0.00032 -0.00032 -1.21708 D14 0.92892 0.00000 0.00000 -0.00038 -0.00038 0.92854 D15 2.92208 0.00000 0.00000 -0.00029 -0.00029 2.92179 D16 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D17 2.96205 0.00001 0.00000 0.00056 0.00056 2.96261 D18 -2.96305 0.00000 0.00000 0.00044 0.00044 -2.96261 D19 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D20 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D21 2.97066 0.00002 0.00000 0.00093 0.00093 2.97159 D22 -0.58398 0.00002 0.00000 -0.00027 -0.00027 -0.58425 D23 -1.91863 -0.00001 0.00000 -0.00008 -0.00009 -1.91872 D24 0.01124 0.00002 0.00000 0.00095 0.00095 0.01219 D25 2.73978 0.00001 0.00000 -0.00025 -0.00025 2.73953 D26 -0.90895 0.00001 0.00000 0.00013 0.00013 -0.90882 D27 -3.05449 0.00001 0.00000 0.00004 0.00004 -3.05444 D28 1.23543 0.00000 0.00000 0.00006 0.00006 1.23549 D29 -3.08790 0.00001 0.00000 0.00005 0.00005 -3.08785 D30 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D31 -0.94351 0.00000 0.00000 -0.00002 -0.00002 -0.94354 D32 1.21684 0.00002 0.00000 0.00025 0.00025 1.21709 D33 -0.92870 0.00001 0.00000 0.00016 0.00016 -0.92854 D34 -2.92196 0.00001 0.00000 0.00018 0.00018 -2.92178 D35 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D36 -1.78077 0.00000 0.00000 0.00034 0.00034 -1.78043 D37 1.78882 -0.00001 0.00000 -0.00035 -0.00035 1.78847 D38 1.77932 0.00002 0.00000 0.00110 0.00110 1.78043 D39 -0.00137 0.00001 0.00000 0.00137 0.00136 0.00000 D40 -2.71496 0.00001 0.00000 0.00067 0.00067 -2.71429 D41 -1.78841 0.00001 0.00000 -0.00006 -0.00006 -1.78847 D42 2.71409 0.00001 0.00000 0.00020 0.00020 2.71429 D43 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.249105D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1139 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4112 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1158 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.7543 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0459 -DE/DX = 0.0 ! ! A5 A(6,1,14) 87.4274 -DE/DX = 0.0 ! ! A6 A(7,1,14) 113.3631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1477 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.3436 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.708 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.3395 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1485 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9012 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.9756 -DE/DX = 0.0 ! ! A15 A(3,4,13) 121.7592 -DE/DX = 0.0 ! ! A16 A(5,4,10) 102.0232 -DE/DX = 0.0 ! ! A17 A(5,4,13) 87.4025 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3783 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8748 -DE/DX = 0.0 ! ! A20 A(4,5,11) 89.5654 -DE/DX = 0.0 ! ! A21 A(4,5,15) 90.0714 -DE/DX = 0.0 ! ! A22 A(6,5,11) 120.9173 -DE/DX = 0.0 ! ! A23 A(6,5,15) 120.6575 -DE/DX = 0.0 ! ! A24 A(11,5,15) 114.2055 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8924 -DE/DX = 0.0 ! ! A26 A(1,6,12) 89.621 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.0935 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.8996 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.6428 -DE/DX = 0.0 ! ! A30 A(12,6,16) 114.1997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9125 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.2671 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.7152 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 33.5114 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -156.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.0856 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 175.024 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -70.7764 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 176.9371 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -60.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 54.0751 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -69.7154 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) 53.223 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 167.4226 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0339 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 169.7132 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -169.7705 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.0234 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.6327 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 170.2063 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -33.4597 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -109.9295 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.6441 -DE/DX = 0.0 ! ! D25 D(9,3,4,13) 156.9781 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -52.0792 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -175.0093 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 70.7851 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -176.9235 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 60.1464 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) -54.0593 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 69.7197 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -53.2104 -DE/DX = 0.0 ! ! D34 D(13,4,5,15) -167.4161 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0046 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -102.0307 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 102.4917 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 101.9478 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.0783 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -155.5559 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) -102.4682 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 155.5057 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) 0.0281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892331 3.054716 2.717309 2.115770 0.000000 6 C 2.113943 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667256 8 H 2.145084 1.089644 2.153840 3.391007 3.898085 9 H 3.391040 2.153814 1.089667 2.144974 3.437777 10 H 3.893718 3.407518 2.147165 1.081880 2.569160 11 H 3.555298 3.868676 3.383699 2.369410 1.082762 12 H 2.368755 3.383987 3.869587 3.557132 2.149034 13 H 2.654089 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755834 2.654209 2.883623 15 H 3.558099 3.331840 2.755820 2.378178 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146805 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437160 2.483689 0.000000 9 H 3.898226 4.278152 2.445814 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815813 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332657 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331705 3.994004 3.142105 2.536695 16 H 1.083379 2.535904 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275542 2.079933 0.000000 15 H 1.818724 3.083592 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753963 2.985932 2.486278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 0.373538 1.411322 0.509798 2 6 0 1.257286 0.710600 -0.285083 3 6 0 1.263161 -0.700624 -0.285290 4 6 0 0.385893 -1.408936 0.509776 5 6 0 -1.453966 -0.696328 -0.254154 6 6 0 -1.459112 0.685380 -0.253851 7 1 0 0.255367 2.481302 0.401298 8 1 0 1.841274 1.230465 -1.044044 9 1 0 1.851182 -1.215329 -1.044688 10 1 0 0.275706 -2.479634 0.400551 11 1 0 -1.978496 -1.254777 0.510945 12 1 0 -1.988964 1.239316 0.510965 13 1 0 0.069160 -1.040104 1.480395 14 1 0 0.060017 1.039809 1.480484 15 1 0 -1.288187 -1.247892 -1.171667 16 1 0 -1.297861 1.238367 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992776 3.8658822 2.4556940 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|MMN115|14-Nov-2017|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||exercise1_ts_opt_pm6_MOS_trial1||0,1|C,0.37354,1.41 1321,0.509798|C,1.257287,0.710598,-0.285083|C,1.26316,-0.700626,-0.285 29|C,0.385891,-1.408937,0.509776|C,-1.453967,-0.696326,-0.254154|C,-1. 459111,0.685382,-0.253851|H,0.25537,2.481302,0.401298|H,1.841276,1.230 462,-1.044044|H,1.85118,-1.215332,-1.044688|H,0.275703,-2.479634,0.400 551|H,-1.978498,-1.254774,0.510945|H,-1.988962,1.239319,0.510965|H,0.0 69159,-1.040104,1.480395|H,0.060018,1.039809,1.480484|H,-1.288189,-1.2 4789,-1.171667|H,-1.297859,1.238369,-1.171409||Version=EM64W-G09RevD.0 1|State=1-A|HF=0.1128603|RMSD=2.061e-009|RMSF=2.552e-005|Dipole=-0.209 0803,-0.0004191,0.0581952|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ LET US REMEMBER, PLEASE, THAT THE SEARCH FOR THE CONSTITUTION OF THE WORLD IS ONE OF THE GREATEST AND NOBLEST PROBLEMS PRESENTED BY NATURE. -- GALILEO Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:20:01 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 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=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_pm6_MOS_trial1.chk" ------------------------------- exercise1_ts_opt_pm6_MOS_trial1 ------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.37354,1.411321,0.509798 C,0,1.257287,0.710598,-0.285083 C,0,1.26316,-0.700626,-0.28529 C,0,0.385891,-1.408937,0.509776 C,0,-1.453967,-0.696326,-0.254154 C,0,-1.459111,0.685382,-0.253851 H,0,0.25537,2.481302,0.401298 H,0,1.841276,1.230462,-1.044044 H,0,1.85118,-1.215332,-1.044688 H,0,0.275703,-2.479634,0.400551 H,0,-1.978498,-1.254774,0.510945 H,0,-1.988962,1.239319,0.510965 H,0,0.069159,-1.040104,1.480395 H,0,0.060018,1.039809,1.480484 H,0,-1.288189,-1.24789,-1.171667 H,0,-1.297859,1.238369,-1.171409 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1139 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0856 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4112 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0896 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3797 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,5) 2.1158 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(4,13) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.3817 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 99.9483 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9582 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 121.7543 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 102.0459 calculate D2E/DX2 analytically ! ! A5 A(6,1,14) 87.4274 calculate D2E/DX2 analytically ! ! A6 A(7,1,14) 113.3631 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.703 calculate D2E/DX2 analytically ! ! A8 A(1,2,8) 120.1477 calculate D2E/DX2 analytically ! ! A9 A(3,2,8) 118.3436 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.708 calculate D2E/DX2 analytically ! ! A11 A(2,3,9) 118.3395 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.1485 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 99.9012 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 120.9756 calculate D2E/DX2 analytically ! ! A15 A(3,4,13) 121.7592 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 102.0232 calculate D2E/DX2 analytically ! ! A17 A(5,4,13) 87.4025 calculate D2E/DX2 analytically ! ! A18 A(10,4,13) 113.3783 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 109.8748 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 89.5654 calculate D2E/DX2 analytically ! ! A21 A(4,5,15) 90.0714 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 120.9173 calculate D2E/DX2 analytically ! ! A23 A(6,5,15) 120.6575 calculate D2E/DX2 analytically ! ! A24 A(11,5,15) 114.2055 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 109.8924 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 89.621 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 90.0935 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 120.8996 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 120.6428 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 114.1997 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6394 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 109.9125 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.2671 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.7152 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 33.5114 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,8) -156.9367 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 52.0856 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 175.024 calculate D2E/DX2 analytically ! ! D9 D(2,1,6,16) -70.7764 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,5) 176.9371 calculate D2E/DX2 analytically ! ! D11 D(7,1,6,12) -60.1244 calculate D2E/DX2 analytically ! ! D12 D(7,1,6,16) 54.0751 calculate D2E/DX2 analytically ! ! D13 D(14,1,6,5) -69.7154 calculate D2E/DX2 analytically ! ! D14 D(14,1,6,12) 53.223 calculate D2E/DX2 analytically ! ! D15 D(14,1,6,16) 167.4226 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -0.0339 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,9) 169.7132 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,4) -169.7705 calculate D2E/DX2 analytically ! ! D19 D(8,2,3,9) -0.0234 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,5) 59.6327 calculate D2E/DX2 analytically ! ! D21 D(2,3,4,10) 170.2063 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,13) -33.4597 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,5) -109.9295 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,10) 0.6441 calculate D2E/DX2 analytically ! ! D25 D(9,3,4,13) 156.9781 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -52.0792 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -175.0093 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,15) 70.7851 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) -176.9235 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) 60.1464 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,15) -54.0593 calculate D2E/DX2 analytically ! ! D32 D(13,4,5,6) 69.7197 calculate D2E/DX2 analytically ! ! D33 D(13,4,5,11) -53.2104 calculate D2E/DX2 analytically ! ! D34 D(13,4,5,15) -167.4161 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) -0.0046 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) -102.0307 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) 102.4917 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 101.9478 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -0.0783 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) -155.5559 calculate D2E/DX2 analytically ! ! D41 D(15,5,6,1) -102.4682 calculate D2E/DX2 analytically ! ! D42 D(15,5,6,12) 155.5057 calculate D2E/DX2 analytically ! ! D43 D(15,5,6,16) 0.0281 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.373540 1.411321 0.509798 2 6 0 1.257287 0.710598 -0.285083 3 6 0 1.263160 -0.700626 -0.285290 4 6 0 0.385891 -1.408937 0.509776 5 6 0 -1.453967 -0.696326 -0.254154 6 6 0 -1.459111 0.685382 -0.253851 7 1 0 0.255370 2.481302 0.401298 8 1 0 1.841276 1.230462 -1.044044 9 1 0 1.851180 -1.215332 -1.044688 10 1 0 0.275703 -2.479634 0.400551 11 1 0 -1.978498 -1.254774 0.510945 12 1 0 -1.988962 1.239319 0.510965 13 1 0 0.069159 -1.040104 1.480395 14 1 0 0.060018 1.039809 1.480484 15 1 0 -1.288189 -1.247890 -1.171667 16 1 0 -1.297859 1.238369 -1.171409 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379803 0.000000 3 C 2.425677 1.411236 0.000000 4 C 2.820285 2.425605 1.379650 0.000000 5 C 2.892331 3.054716 2.717309 2.115770 0.000000 6 C 2.113943 2.716695 3.054958 2.893671 1.381718 7 H 1.081941 2.147172 3.407596 3.893939 3.667256 8 H 2.145084 1.089644 2.153840 3.391007 3.898085 9 H 3.391040 2.153814 1.089667 2.144974 3.437777 10 H 3.893718 3.407518 2.147165 1.081880 2.569160 11 H 3.555298 3.868676 3.383699 2.369410 1.082762 12 H 2.368755 3.383987 3.869587 3.557132 2.149034 13 H 2.654089 2.755634 2.158362 1.085568 2.333829 14 H 1.085610 2.158486 2.755834 2.654209 2.883623 15 H 3.558099 3.331840 2.755820 2.378178 1.083298 16 H 2.376961 2.755519 3.332226 3.559442 2.146805 6 7 8 9 10 6 C 0.000000 7 H 2.567877 0.000000 8 H 3.437160 2.483689 0.000000 9 H 3.898226 4.278152 2.445814 0.000000 10 H 3.668126 4.960978 4.278164 2.483808 0.000000 11 H 2.149158 4.354360 4.815087 4.133761 2.567857 12 H 1.082835 2.567406 4.133867 4.815813 4.355630 13 H 2.884531 3.687740 3.829969 3.095537 1.811345 14 H 2.332657 1.811272 3.095557 3.830198 3.687717 15 H 2.146891 4.331705 3.994004 3.142105 2.536695 16 H 1.083379 2.535904 3.141728 3.994140 4.332517 11 12 13 14 15 11 H 0.000000 12 H 2.494115 0.000000 13 H 2.275701 3.220470 0.000000 14 H 3.218799 2.275542 2.079933 0.000000 15 H 1.818724 3.083592 2.986470 3.753017 0.000000 16 H 3.083723 1.818793 3.753963 2.985932 2.486278 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 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 6 0 0.373538 1.411322 0.509798 2 6 0 1.257286 0.710600 -0.285083 3 6 0 1.263161 -0.700624 -0.285290 4 6 0 0.385893 -1.408936 0.509776 5 6 0 -1.453966 -0.696328 -0.254154 6 6 0 -1.459112 0.685380 -0.253851 7 1 0 0.255367 2.481302 0.401298 8 1 0 1.841274 1.230465 -1.044044 9 1 0 1.851182 -1.215329 -1.044688 10 1 0 0.275706 -2.479634 0.400551 11 1 0 -1.978496 -1.254777 0.510945 12 1 0 -1.988964 1.239316 0.510965 13 1 0 0.069160 -1.040104 1.480395 14 1 0 0.060017 1.039809 1.480484 15 1 0 -1.288187 -1.247892 -1.171667 16 1 0 -1.297861 1.238367 -1.171409 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992776 3.8658822 2.4556940 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.705884701084 2.667011190869 0.963378356607 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.375926329342 1.342838930688 -0.538729041627 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.387028371423 -1.323987926148 -0.539120214937 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.729232063845 -2.662504020994 0.963336782632 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.747597538056 -1.315869190103 -0.480281702063 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.757321892807 1.295180512096 -0.479709115045 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 0.482572973428 4.688981940069 0.758343071189 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.479504248142 2.325241040089 -1.972957477168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.498226474446 -2.296639771532 -1.974174460798 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.521009713115 -4.685828409667 0.756931445767 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.738816019819 -2.371184337547 0.965545872481 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.758596618722 2.341968355105 0.965583667004 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.130694364400 -1.965511488268 2.797540872007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.113414953361 1.964954438117 2.797709057633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.434321080708 -2.358173662508 -2.214129995426 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.452601216629 2.340174917690 -2.213642446083 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466415944 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\mmn115\Desktop\transition structures lab\exercise 1\exercise1_ts_opt_pm6_MOS_trial1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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(RPM6) = 0.112860304595 A.U. after 2 cycles NFock= 1 Conv=0.20D-09 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.89D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.67D-07 Max=3.57D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=8.65D-08 Max=1.15D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.96D-08 Max=1.62D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.62D-09 Max=1.32D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80595 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20971 0.21010 0.21630 0.21823 0.22491 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80595 -0.75184 1 1 C 1S 0.34949 -0.08833 0.47074 0.36853 -0.04158 2 1PX 0.04187 -0.11797 0.05623 -0.05892 -0.16492 3 1PY -0.09826 0.03932 0.01135 0.08469 0.02242 4 1PZ -0.05785 0.03532 -0.05762 0.12113 0.05052 5 2 C 1S 0.42075 -0.30339 0.28840 -0.26983 -0.18306 6 1PX -0.08894 -0.01629 -0.08394 -0.15072 -0.01538 7 1PY -0.06886 0.06975 0.20415 0.20316 -0.12129 8 1PZ 0.05901 -0.01150 0.06473 0.17741 -0.00892 9 3 C 1S 0.42074 -0.30455 -0.28733 -0.26956 0.18333 10 1PX -0.08945 -0.01535 0.08229 -0.14901 0.01666 11 1PY 0.06812 -0.06905 0.20513 -0.20465 -0.12094 12 1PZ 0.05905 -0.01180 -0.06471 0.17743 0.00851 13 4 C 1S 0.34930 -0.09041 -0.47042 0.36873 0.04110 14 1PX 0.04108 -0.11767 -0.05582 -0.05811 0.16458 15 1PY 0.09865 -0.04034 0.01093 -0.08517 0.02379 16 1PZ -0.05787 0.03563 0.05758 0.12101 -0.05086 17 5 C 1S 0.27694 0.50596 -0.12045 -0.12828 -0.40898 18 1PX 0.04566 -0.04541 -0.03296 0.05764 0.03576 19 1PY 0.06308 0.14403 0.08468 -0.08271 0.27865 20 1PZ 0.01257 -0.00508 -0.01087 0.06215 0.00316 21 6 C 1S 0.27710 0.50645 0.11822 -0.12766 0.40902 22 1PX 0.04619 -0.04427 0.03266 0.05706 -0.03811 23 1PY -0.06263 -0.14403 0.08564 0.08355 0.27825 24 1PZ 0.01256 -0.00512 0.01098 0.06225 -0.00320 25 7 H 1S 0.12151 -0.01581 0.22685 0.21646 0.00729 26 8 H 1S 0.13871 -0.12334 0.13543 -0.18319 -0.11895 27 9 H 1S 0.13871 -0.12386 -0.13496 -0.18305 0.11924 28 10 H 1S 0.12142 -0.01675 -0.22676 0.21653 -0.00755 29 11 H 1S 0.11318 0.21050 -0.07982 -0.01917 -0.28975 30 12 H 1S 0.11324 0.21085 0.07885 -0.01882 0.28969 31 13 H 1S 0.16150 -0.00821 -0.17520 0.23630 -0.03413 32 14 H 1S 0.16159 -0.00741 0.17522 0.23628 0.03370 33 15 H 1S 0.11886 0.19648 -0.08249 -0.05959 -0.27197 34 16 H 1S 0.11895 0.19681 0.08162 -0.05923 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23981 0.06017 -0.00933 -0.00423 0.02895 2 1PX 0.15033 0.01396 -0.08354 -0.24103 -0.00962 3 1PY -0.11843 0.34636 0.09825 0.04718 0.04762 4 1PZ -0.25307 -0.15526 0.15885 0.30683 0.14827 5 2 C 1S 0.28064 0.00134 0.02516 -0.01994 -0.01961 6 1PX 0.06979 0.12891 0.20783 0.18775 0.13967 7 1PY 0.16694 0.29777 -0.03711 -0.28527 0.05599 8 1PZ -0.11744 -0.23157 -0.13239 -0.16012 -0.07025 9 3 C 1S -0.28060 0.00143 0.02496 -0.01981 -0.01992 10 1PX -0.07113 0.13136 0.20732 0.18534 0.14088 11 1PY 0.16628 -0.29667 0.03899 0.28682 -0.05485 12 1PZ 0.11744 -0.23177 -0.13233 -0.16010 -0.07143 13 4 C 1S 0.23985 0.06010 -0.00917 -0.00422 0.02865 14 1PX -0.14942 0.01674 -0.08276 -0.24050 -0.00967 15 1PY -0.11985 -0.34617 -0.09907 -0.04902 -0.05046 16 1PZ 0.25296 -0.15548 0.15876 0.30706 0.14744 17 5 C 1S -0.14374 0.01041 -0.00306 -0.02073 0.02203 18 1PX 0.03140 -0.00523 -0.19985 0.11046 0.11340 19 1PY 0.09387 -0.09583 -0.04551 -0.19026 0.56183 20 1PZ 0.04949 -0.13619 0.42625 -0.22224 -0.03002 21 6 C 1S 0.14382 0.01020 -0.00302 -0.02075 0.02210 22 1PX -0.03225 -0.00592 -0.20033 0.10902 0.11775 23 1PY 0.09344 0.09573 0.04385 0.19116 -0.56095 24 1PZ -0.04991 -0.13618 0.42626 -0.22196 -0.02982 25 7 H 1S -0.18739 0.26320 0.05761 0.03534 0.03294 26 8 H 1S 0.25967 0.24384 0.13840 0.04720 0.10191 27 9 H 1S -0.25960 0.24395 0.13817 0.04733 0.10263 28 10 H 1S 0.18750 0.26315 0.05776 0.03520 0.03482 29 11 H 1S -0.07771 -0.02107 0.28214 -0.07460 -0.25529 30 12 H 1S 0.07756 -0.02120 0.28221 -0.07456 -0.25508 31 13 H 1S 0.24386 -0.14811 0.10460 0.23698 0.10471 32 14 H 1S -0.24393 -0.14803 0.10461 0.23681 0.10587 33 15 H 1S -0.12463 0.11914 -0.24209 0.19882 -0.16999 34 16 H 1S 0.12482 0.11903 -0.24210 0.19866 -0.17020 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46231 -0.46105 -0.44020 -0.42925 1 1 C 1S -0.05068 -0.00825 0.05246 0.00576 0.01050 2 1PX -0.08927 0.31061 0.12128 0.07347 0.10538 3 1PY 0.48440 -0.04609 0.01089 0.33026 0.05715 4 1PZ -0.11684 0.23335 -0.28927 -0.03722 -0.23689 5 2 C 1S -0.06366 0.02471 -0.06504 0.04697 -0.02028 6 1PX 0.14357 0.28944 -0.24415 0.04415 -0.14748 7 1PY 0.00515 0.18705 -0.02180 -0.38677 0.00498 8 1PZ -0.20126 0.27133 0.21314 0.19898 0.13706 9 3 C 1S 0.06358 0.02137 0.06608 0.04706 0.02022 10 1PX -0.14204 0.27953 0.25805 0.04135 0.14668 11 1PY 0.00305 -0.18351 -0.02891 0.38705 0.00579 12 1PZ 0.20168 0.28031 -0.20017 0.19845 -0.13784 13 4 C 1S 0.05082 -0.00578 -0.05278 0.00572 -0.01044 14 1PX 0.08615 0.31513 -0.10624 0.07545 -0.10615 15 1PY 0.48486 0.04702 0.01237 -0.32945 0.05664 16 1PZ 0.11824 0.21883 0.30032 -0.03706 0.23664 17 5 C 1S 0.02251 0.01009 -0.00084 0.00362 -0.00033 18 1PX -0.00034 -0.29989 -0.12622 -0.16898 0.15850 19 1PY -0.00200 -0.03549 0.00049 0.10799 0.00164 20 1PZ 0.04510 -0.19596 0.26523 -0.04947 -0.37578 21 6 C 1S -0.02230 0.01003 0.00133 0.00352 0.00029 22 1PX 0.00025 -0.30638 0.11177 -0.16846 -0.15835 23 1PY -0.00514 0.03319 0.00312 -0.10925 0.00027 24 1PZ -0.04562 -0.18262 -0.27407 -0.04936 0.37609 25 7 H 1S 0.34733 -0.08679 0.05172 0.26969 0.06238 26 8 H 1S 0.12740 0.06096 -0.27109 -0.22269 -0.16165 27 9 H 1S -0.12673 0.04840 0.27398 -0.22211 0.16191 28 10 H 1S -0.34730 -0.08358 -0.05606 0.26948 -0.06266 29 11 H 1S 0.03430 0.01983 0.20594 -0.00900 -0.28240 30 12 H 1S -0.03560 0.03035 -0.20464 -0.00869 0.28247 31 13 H 1S 0.18698 0.08631 0.20284 -0.15825 0.18450 32 14 H 1S -0.18628 0.09636 -0.19824 -0.15858 -0.18444 33 15 H 1S -0.02477 0.09657 -0.19750 -0.03119 0.27943 34 16 H 1S 0.02396 0.08677 0.20178 -0.03132 -0.27964 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.05541 -0.04728 -0.08124 -0.01879 -0.04939 2 1PX -0.46483 0.05788 0.47914 -0.02691 0.34799 3 1PY -0.15992 0.04622 0.14658 0.00733 0.09978 4 1PZ -0.26597 -0.02958 0.28362 -0.01948 0.18007 5 2 C 1S 0.00083 0.00637 -0.00430 0.01679 -0.05375 6 1PX -0.18944 0.35139 -0.23097 0.34195 -0.30369 7 1PY -0.03507 0.02500 -0.04841 0.01035 -0.00409 8 1PZ -0.23926 0.30877 -0.21095 0.29103 -0.29864 9 3 C 1S -0.00018 0.00638 -0.00418 -0.01680 0.05368 10 1PX 0.22347 0.33137 -0.22706 -0.34533 0.30375 11 1PY -0.03534 -0.01876 0.04640 0.00821 -0.00158 12 1PZ 0.26842 0.28361 -0.20717 -0.29380 0.29826 13 4 C 1S -0.05949 -0.04158 -0.08123 0.01759 0.04906 14 1PX 0.47013 0.01263 0.48049 0.03385 -0.34795 15 1PY -0.16026 -0.03037 -0.14310 0.00542 0.09690 16 1PZ 0.26184 -0.05510 0.28341 0.02367 -0.17958 17 5 C 1S 0.02920 0.07364 0.04579 -0.06960 -0.05829 18 1PX -0.19445 0.48808 0.21800 -0.48611 -0.34850 19 1PY -0.02832 -0.09687 -0.04178 0.06804 0.05489 20 1PZ -0.09961 0.19063 0.09229 -0.19618 -0.14621 21 6 C 1S -0.02187 0.07637 0.04487 0.07053 0.05861 22 1PX 0.24080 0.46562 0.21002 0.48835 0.34861 23 1PY -0.01691 0.10273 0.04239 0.07245 0.05771 24 1PZ 0.11768 0.18030 0.08926 0.19759 0.14661 25 7 H 1S -0.04086 0.01064 0.00713 -0.00188 -0.02133 26 8 H 1S 0.05328 -0.00930 -0.03348 -0.01120 0.00093 27 9 H 1S -0.05411 -0.00398 -0.03367 0.01075 -0.00107 28 10 H 1S 0.04176 0.00672 0.00695 0.00186 0.02140 29 11 H 1S 0.05258 0.00750 0.04819 0.04328 -0.00079 30 12 H 1S -0.05173 0.01269 0.04891 -0.04280 0.00083 31 13 H 1S -0.01151 -0.09643 0.01155 0.07273 -0.01739 32 14 H 1S 0.00186 -0.09733 0.01259 -0.07272 0.01736 33 15 H 1S 0.07658 0.01990 0.04242 0.03156 0.00205 34 16 H 1S -0.07441 0.02706 0.04298 -0.03099 -0.00188 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20971 0.21010 0.21630 1 1 C 1S -0.03961 -0.14394 0.02925 -0.01863 0.14620 2 1PX -0.13121 -0.22052 0.00101 -0.00934 0.11176 3 1PY 0.22541 0.08793 0.00224 0.03997 -0.40387 4 1PZ 0.02727 0.31221 0.00550 -0.01836 0.07913 5 2 C 1S -0.14351 0.07242 0.00633 0.02404 -0.24323 6 1PX -0.05978 -0.29704 -0.00648 -0.00121 0.07372 7 1PY 0.56918 0.06040 -0.03690 0.01721 -0.15005 8 1PZ 0.04774 0.29507 -0.00634 0.00457 -0.07033 9 3 C 1S 0.14381 0.07174 -0.00608 0.02419 -0.24080 10 1PX 0.05437 -0.29613 0.00672 -0.00116 0.07112 11 1PY 0.56946 -0.06400 -0.03697 -0.01728 0.15135 12 1PZ -0.04704 0.29528 0.00634 0.00462 -0.06943 13 4 C 1S 0.03931 -0.14375 -0.02913 -0.01880 0.14494 14 1PX 0.12894 -0.21972 -0.00111 -0.00910 0.10742 15 1PY 0.22598 -0.09020 0.00168 -0.03997 0.40402 16 1PZ -0.02664 0.31195 -0.00549 -0.01826 0.08055 17 5 C 1S 0.01085 0.00307 0.20528 -0.02474 0.01624 18 1PX 0.00020 0.01140 0.06557 0.17175 0.00068 19 1PY 0.02348 -0.00181 0.62759 0.02246 -0.01580 20 1PZ 0.00054 -0.00457 0.02641 -0.39912 -0.04762 21 6 C 1S -0.01080 0.00310 -0.20485 -0.02505 0.01614 22 1PX -0.00037 0.01145 -0.07070 0.17235 0.00032 23 1PY 0.02350 0.00190 0.62738 -0.02013 0.01657 24 1PZ -0.00048 -0.00454 -0.02568 -0.39959 -0.04781 25 7 H 1S -0.24694 0.04591 -0.02693 -0.02831 0.29784 26 8 H 1S -0.11039 0.31075 0.01438 -0.02075 0.16613 27 9 H 1S 0.11083 0.31072 -0.01458 -0.02081 0.16574 28 10 H 1S 0.24677 0.04527 0.02628 -0.02812 0.29830 29 11 H 1S 0.00902 0.00541 0.16506 0.41227 0.02812 30 12 H 1S -0.00912 0.00537 -0.16601 0.41251 0.02788 31 13 H 1S -0.07527 -0.20599 0.01958 0.03863 -0.28629 32 14 H 1S 0.07504 -0.20625 -0.01944 0.03869 -0.28593 33 15 H 1S 0.00329 -0.00749 0.16684 -0.36545 -0.06313 34 16 H 1S -0.00328 -0.00747 -0.16670 -0.36608 -0.06354 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22491 0.22901 0.23496 0.23825 1 1 C 1S 0.21303 -0.16696 0.39975 0.00821 -0.18669 2 1PX 0.23185 0.01898 -0.04646 0.01064 0.05195 3 1PY -0.03666 0.11574 0.14298 0.01583 -0.36961 4 1PZ -0.34153 -0.15150 0.14487 0.01123 0.00847 5 2 C 1S -0.35175 0.33982 -0.00553 0.07409 -0.15009 6 1PX 0.24844 0.13185 0.05859 0.04230 0.07767 7 1PY -0.02996 -0.05481 -0.03315 0.00469 0.28548 8 1PZ -0.17352 -0.15561 -0.08077 -0.07018 -0.10207 9 3 C 1S 0.35277 -0.34057 -0.00675 -0.07381 0.15223 10 1PX -0.24879 -0.13137 0.05817 -0.04240 -0.07951 11 1PY -0.03267 -0.05547 0.03302 0.00408 0.28317 12 1PZ 0.17433 0.15580 -0.08048 0.07018 0.10134 13 4 C 1S -0.21362 0.16662 0.39959 -0.00894 0.18673 14 1PX -0.23200 -0.01953 -0.04540 -0.01064 -0.05010 15 1PY -0.04097 0.11620 -0.14245 0.01590 -0.36986 16 1PZ 0.34147 0.15093 0.14464 -0.01129 -0.00711 17 5 C 1S -0.00729 0.08876 0.09892 -0.47045 0.02641 18 1PX 0.01921 -0.03848 -0.02215 0.13184 0.00492 19 1PY -0.00758 0.02368 -0.06828 -0.03104 0.04001 20 1PZ 0.00293 0.01458 -0.01949 -0.06256 -0.02927 21 6 C 1S 0.00718 -0.08897 0.09931 0.47133 -0.02585 22 1PX -0.01924 0.03842 -0.02280 -0.13196 -0.00529 23 1PY -0.00783 0.02385 0.06744 -0.03145 0.04040 24 1PZ -0.00253 -0.01451 -0.01966 0.06213 0.02915 25 7 H 1S -0.14924 -0.00119 -0.38492 -0.00038 0.43441 26 8 H 1S 0.04826 -0.39945 -0.05244 -0.11413 -0.11180 27 9 H 1S -0.04842 0.40024 -0.05159 0.11387 0.10901 28 10 H 1S 0.14745 0.00199 -0.38413 0.00103 -0.43430 29 11 H 1S 0.00306 -0.07148 -0.07818 0.40733 0.02355 30 12 H 1S -0.00331 0.07169 -0.07809 -0.40803 -0.02401 31 13 H 1S -0.20087 -0.31396 -0.32117 -0.00267 -0.02541 32 14 H 1S 0.20201 0.31443 -0.32104 0.00316 0.02411 33 15 H 1S 0.00468 -0.03577 -0.10341 0.25247 -0.01880 34 16 H 1S -0.00419 0.03597 -0.10346 -0.25356 0.01818 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24462 0.24928 1 1 C 1S 0.09187 0.00047 0.10198 0.31134 2 1PX 0.12605 -0.00542 -0.04596 -0.02292 3 1PY 0.14263 0.02411 -0.01180 -0.08977 4 1PZ -0.22837 -0.00953 0.05697 0.17348 5 2 C 1S -0.29873 0.01289 0.01729 0.06278 6 1PX -0.06698 -0.00955 0.03880 0.19772 7 1PY -0.24280 -0.02351 0.01539 0.05310 8 1PZ 0.12800 0.01344 -0.02906 -0.26128 9 3 C 1S -0.29772 -0.01246 0.01737 -0.06252 10 1PX -0.06919 0.01091 0.03812 -0.19822 11 1PY 0.24411 -0.02380 -0.01414 0.05118 12 1PZ 0.12855 -0.01434 -0.02803 0.26146 13 4 C 1S 0.09288 0.00263 0.10139 -0.31200 14 1PX 0.12701 0.00391 -0.04610 0.02378 15 1PY -0.14395 0.02457 0.01048 -0.08969 16 1PZ -0.22914 0.01119 0.05629 -0.17361 17 5 C 1S -0.04492 0.10237 -0.36131 0.06504 18 1PX 0.00366 0.16467 0.04888 0.01034 19 1PY 0.03306 0.01005 0.27333 -0.01634 20 1PZ 0.00725 -0.45072 0.05395 0.00125 21 6 C 1S -0.04452 -0.11288 -0.35717 -0.06446 22 1PX 0.00378 -0.16306 0.05564 -0.01030 23 1PY -0.03282 0.00066 -0.27260 -0.01597 24 1PZ 0.00754 0.45161 0.04095 -0.00129 25 7 H 1S -0.19778 -0.02529 -0.06147 -0.10397 26 8 H 1S 0.39627 0.01006 -0.05159 -0.28384 27 9 H 1S 0.39666 -0.01153 -0.05042 0.28369 28 10 H 1S -0.20057 0.02349 -0.06211 0.10428 29 11 H 1S 0.04083 0.27613 0.32808 -0.05630 30 12 H 1S 0.04022 -0.26595 0.33485 0.05572 31 13 H 1S 0.17233 -0.01778 -0.12744 0.38467 32 14 H 1S 0.17172 0.01390 -0.12864 -0.38404 33 15 H 1S 0.04532 -0.42103 0.38084 -0.05683 34 16 H 1S 0.04515 0.43152 0.36763 0.05627 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX -0.03133 0.98508 3 1PY 0.03034 0.00250 1.08817 4 1PZ 0.03544 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1PZ 0.02304 1.05062 13 4 C 1S -0.24040 0.25199 1.12398 14 1PX -0.30557 0.62719 -0.03108 0.98533 15 1PY -0.06909 0.13014 -0.03062 -0.00337 1.08813 16 1PZ 0.18298 0.07655 0.03547 -0.02454 0.04781 17 5 C 1S -0.00420 0.02364 0.01360 -0.10888 0.04775 18 1PX -0.00057 -0.01312 0.13429 -0.40052 0.14757 19 1PY 0.00589 -0.02098 -0.01881 0.08414 -0.01645 20 1PZ -0.00784 0.00327 0.04787 -0.17378 0.05725 21 6 C 1S -0.00564 0.02947 -0.00427 -0.00869 -0.00410 22 1PX -0.02229 0.17209 -0.03241 0.00884 -0.00739 23 1PY -0.00574 0.02523 -0.00106 -0.02248 0.01006 24 1PZ -0.01074 0.06725 -0.01396 0.00305 -0.00280 25 7 H 1S 0.06707 0.00970 0.01343 -0.01329 0.00992 26 8 H 1S -0.01999 -0.01001 0.03982 0.05896 0.02690 27 9 H 1S -0.37817 -0.56437 -0.01269 -0.01416 -0.00707 28 10 H 1S 0.00259 -0.00271 0.55291 -0.07000 -0.80692 29 11 H 1S -0.00780 0.03345 -0.00041 -0.02496 0.00033 30 12 H 1S 0.00208 -0.00720 0.00896 -0.03449 0.01406 31 13 H 1S 0.00619 0.00068 0.55218 -0.24789 0.30556 32 14 H 1S -0.01725 -0.03438 0.00452 -0.00096 0.01642 33 15 H 1S -0.00417 0.02071 0.00664 -0.01386 0.00266 34 16 H 1S -0.00100 -0.00104 0.00880 -0.03346 0.01329 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S -0.06649 1.11902 18 1PX -0.22190 -0.01090 1.02283 19 1PY 0.04894 -0.05842 0.00961 1.02284 20 1PZ -0.09410 -0.00609 -0.03905 0.00797 1.11571 21 6 C 1S -0.01254 0.30560 0.07224 0.49457 0.03041 22 1PX -0.01803 0.07566 0.66199 -0.04682 0.22449 23 1PY -0.01459 -0.49410 0.05677 -0.64637 0.02077 24 1PZ -0.00976 0.03011 0.22484 -0.01936 0.19344 25 7 H 1S -0.00218 0.00904 -0.00555 0.01367 -0.00216 26 8 H 1S -0.02003 0.00346 0.00330 -0.00005 0.00161 27 9 H 1S 0.02013 0.00420 0.02533 -0.00133 0.00861 28 10 H 1S -0.10581 -0.00496 -0.00251 -0.00109 -0.00024 29 11 H 1S -0.01252 0.55476 -0.38177 -0.40026 0.59536 30 12 H 1S -0.02080 -0.00970 -0.01902 -0.01506 -0.01898 31 13 H 1S 0.70774 0.00528 0.02221 0.00144 0.01231 32 14 H 1S 0.00240 -0.00851 -0.05395 0.00713 -0.01925 33 15 H 1S -0.01077 0.55449 0.14591 -0.39590 -0.69512 34 16 H 1S -0.01841 -0.00744 -0.01683 -0.01208 0.00263 21 22 23 24 25 21 6 C 1S 1.11899 22 1PX -0.01131 1.02286 23 1PY 0.05834 -0.00966 1.02269 24 1PZ -0.00604 -0.03898 -0.00832 1.11572 25 7 H 1S -0.00498 -0.00253 0.00106 -0.00024 0.86535 26 8 H 1S 0.00421 0.02528 0.00152 0.00860 -0.01991 27 9 H 1S 0.00347 0.00329 0.00008 0.00161 -0.01274 28 10 H 1S 0.00900 -0.00538 -0.01364 -0.00214 0.00220 29 11 H 1S -0.00971 -0.01899 0.01496 -0.01893 -0.00197 30 12 H 1S 0.55471 -0.38542 0.39702 0.59521 0.00681 31 13 H 1S -0.00851 -0.05369 -0.00753 -0.01919 0.00060 32 14 H 1S 0.00530 0.02221 -0.00128 0.01231 -0.00635 33 15 H 1S -0.00745 -0.01685 0.01198 0.00267 -0.00233 34 16 H 1S 0.55441 0.14261 0.39715 -0.69514 0.00618 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S -0.01509 0.86250 28 10 H 1S -0.01275 -0.01991 0.86531 29 11 H 1S 0.00246 0.00016 0.00683 0.86255 30 12 H 1S 0.00015 0.00248 -0.00196 -0.02606 0.86254 31 13 H 1S 0.00760 0.07760 -0.00636 0.00612 0.00584 32 14 H 1S 0.07758 0.00760 0.00059 0.00585 0.00605 33 15 H 1S 0.00308 0.00669 0.00620 -0.01058 0.07693 34 16 H 1S 0.00670 0.00308 -0.00232 0.07694 -0.01059 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.04887 0.85080 33 15 H 1S 0.00105 0.00252 0.85615 34 16 H 1S 0.00253 0.00107 -0.02616 0.85615 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98508 3 1PY 0.00000 0.00000 1.08817 4 1PZ 0.00000 0.00000 0.00000 1.07109 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10060 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00935 7 1PY 0.00000 0.99332 8 1PZ 0.00000 0.00000 1.05078 9 3 C 1S 0.00000 0.00000 0.00000 1.10057 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00972 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99282 12 1PZ 0.00000 1.05062 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98533 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08813 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 C 1S 0.00000 1.11902 18 1PX 0.00000 0.00000 1.02283 19 1PY 0.00000 0.00000 0.00000 1.02284 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11571 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.11899 22 1PX 0.00000 1.02286 23 1PY 0.00000 0.00000 1.02269 24 1PZ 0.00000 0.00000 0.00000 1.11572 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86249 27 9 H 1S 0.00000 0.86250 28 10 H 1S 0.00000 0.00000 0.86531 29 11 H 1S 0.00000 0.00000 0.00000 0.86255 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86254 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85079 32 14 H 1S 0.00000 0.85080 33 15 H 1S 0.00000 0.00000 0.85615 34 16 H 1S 0.00000 0.00000 0.00000 0.85615 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98508 3 1PY 1.08817 4 1PZ 1.07109 5 2 C 1S 1.10060 6 1PX 1.00935 7 1PY 0.99332 8 1PZ 1.05078 9 3 C 1S 1.10057 10 1PX 1.00972 11 1PY 0.99282 12 1PZ 1.05062 13 4 C 1S 1.12398 14 1PX 0.98533 15 1PY 1.08813 16 1PZ 1.07116 17 5 C 1S 1.11902 18 1PX 1.02283 19 1PY 1.02284 20 1PZ 1.11571 21 6 C 1S 1.11899 22 1PX 1.02286 23 1PY 1.02269 24 1PZ 1.11572 25 7 H 1S 0.86535 26 8 H 1S 0.86249 27 9 H 1S 0.86250 28 10 H 1S 0.86531 29 11 H 1S 0.86255 30 12 H 1S 0.86254 31 13 H 1S 0.85079 32 14 H 1S 0.85080 33 15 H 1S 0.85615 34 16 H 1S 0.85615 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268314 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.154050 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153732 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268607 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280405 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280259 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865352 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862486 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862503 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865313 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862547 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862543 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.850786 0.000000 0.000000 0.000000 14 H 0.000000 0.850802 0.000000 0.000000 15 H 0.000000 0.000000 0.856153 0.000000 16 H 0.000000 0.000000 0.000000 0.856149 Mulliken charges: 1 1 C -0.268314 2 C -0.154050 3 C -0.153732 4 C -0.268607 5 C -0.280405 6 C -0.280259 7 H 0.134648 8 H 0.137514 9 H 0.137497 10 H 0.134687 11 H 0.137453 12 H 0.137457 13 H 0.149214 14 H 0.149198 15 H 0.143847 16 H 0.143851 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015533 2 C -0.016537 3 C -0.016235 4 C 0.015294 5 C 0.000896 6 C 0.001049 APT charges: 1 1 C -0.219446 2 C -0.194824 3 C -0.193923 4 C -0.220109 5 C -0.303750 6 C -0.303758 7 H 0.154966 8 H 0.154348 9 H 0.154212 10 H 0.154913 11 H 0.150690 12 H 0.150718 13 H 0.122282 14 H 0.122192 15 H 0.135704 16 H 0.135711 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057711 2 C -0.040476 3 C -0.039711 4 C 0.057085 5 C -0.017355 6 C -0.017330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5314 Y= -0.0011 Z= 0.1479 Tot= 0.5516 N-N= 1.440466415944D+02 E-N=-2.461433695166D+02 KE=-2.102700704435D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057656 -1.075200 2 O -0.952667 -0.971433 3 O -0.926209 -0.941248 4 O -0.805949 -0.818317 5 O -0.751843 -0.777572 6 O -0.656494 -0.680205 7 O -0.619266 -0.613093 8 O -0.588246 -0.586479 9 O -0.530474 -0.499596 10 O -0.512352 -0.489814 11 O -0.501752 -0.505142 12 O -0.462305 -0.453859 13 O -0.461046 -0.480564 14 O -0.440198 -0.447686 15 O -0.429251 -0.457720 16 O -0.327555 -0.360844 17 O -0.325330 -0.354734 18 V 0.017322 -0.260075 19 V 0.030669 -0.254566 20 V 0.098248 -0.218336 21 V 0.184928 -0.168046 22 V 0.193664 -0.188151 23 V 0.209713 -0.151704 24 V 0.210096 -0.237069 25 V 0.216298 -0.211566 26 V 0.218228 -0.178875 27 V 0.224912 -0.243709 28 V 0.229006 -0.244548 29 V 0.234956 -0.245856 30 V 0.238249 -0.189051 31 V 0.239726 -0.207082 32 V 0.244457 -0.201750 33 V 0.244617 -0.228607 34 V 0.249277 -0.209626 Total kinetic energy from orbitals=-2.102700704435D+01 Exact polarizability: 62.749 -0.018 67.149 -6.722 -0.033 33.566 Approx polarizability: 52.463 -0.020 60.141 -7.651 -0.036 24.979 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.0195 -2.5430 -1.3488 -0.0717 -0.0048 1.9811 Low frequencies --- 5.3152 145.1327 200.7471 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5159164 4.8946250 3.6307779 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 -- -948.0195 145.1326 200.7471 Red. masses -- 6.8371 2.0447 4.7314 Frc consts -- 3.6204 0.0254 0.1123 IR Inten -- 15.7243 0.5757 2.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 2 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 3 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 4 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.25 0.14 -0.11 5 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 6 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 7 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.25 0.14 0.10 8 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 9 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 10 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.11 11 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 12 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 13 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 14 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.11 0.01 15 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 16 1 0.19 0.05 0.08 0.20 -0.21 -0.30 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.3032 355.1041 406.8193 Red. masses -- 2.6576 2.7474 2.0290 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4119 0.6355 1.2590 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.07 0.16 0.01 0.22 -0.01 -0.05 -0.01 -0.06 2 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 3 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 4 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 5 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 6 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 7 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 8 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 9 1 -0.33 -0.04 -0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 10 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 11 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 12 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 13 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.29 0.02 0.13 14 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 15 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 16 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.4225 592.4374 661.9204 Red. masses -- 3.6327 2.3569 1.0869 Frc consts -- 0.4676 0.4874 0.2806 IR Inten -- 3.5579 3.2296 5.9869 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.02 0.08 -0.03 0.09 0.07 -0.01 -0.01 0.01 2 6 -0.08 -0.04 -0.07 -0.12 -0.13 0.13 0.00 0.00 0.02 3 6 0.08 -0.04 0.07 0.12 -0.13 -0.13 0.00 0.00 0.02 4 6 -0.09 -0.02 -0.08 0.03 0.09 -0.07 -0.01 0.01 0.01 5 6 0.27 0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 6 6 -0.27 0.06 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 7 1 0.09 -0.02 0.17 0.14 0.08 -0.30 -0.02 -0.01 0.02 8 1 -0.25 -0.07 -0.22 -0.22 -0.05 0.08 -0.03 0.00 -0.01 9 1 0.25 -0.07 0.22 0.22 -0.04 -0.08 -0.03 0.00 -0.01 10 1 -0.09 -0.02 -0.17 -0.14 0.08 0.30 -0.02 0.01 0.02 11 1 0.30 0.06 0.14 0.00 0.00 0.01 0.41 0.08 0.29 12 1 -0.30 0.06 -0.14 0.00 0.00 -0.01 0.41 -0.07 0.29 13 1 -0.01 -0.13 0.00 0.10 0.48 -0.17 0.02 0.02 0.02 14 1 0.01 -0.13 0.00 -0.10 0.48 0.17 0.02 -0.02 0.02 15 1 0.29 0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 -0.08 16 1 -0.29 0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.8936 796.7796 863.1319 Red. masses -- 1.1618 1.2233 1.0314 Frc consts -- 0.3479 0.4576 0.4527 IR Inten -- 23.7733 0.0037 9.0635 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 -0.05 0.01 -0.03 -0.07 -0.02 -0.03 -0.01 0.00 0.00 3 6 -0.05 -0.01 -0.03 0.07 -0.02 0.03 -0.01 0.00 0.00 4 6 0.00 -0.04 -0.02 0.02 0.03 0.03 0.00 0.00 0.00 5 6 0.03 0.00 0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.03 6 6 0.03 0.00 0.02 0.02 -0.01 0.01 -0.01 0.00 0.03 7 1 0.31 0.10 0.31 0.41 0.11 0.33 0.00 0.00 0.00 8 1 0.28 0.03 0.24 0.05 -0.01 0.06 0.03 0.00 0.03 9 1 0.28 -0.02 0.24 -0.05 -0.01 -0.06 0.03 0.00 0.03 10 1 0.32 -0.10 0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 11 1 0.04 0.01 0.04 -0.06 -0.02 -0.04 0.22 -0.42 -0.16 12 1 0.04 -0.01 0.04 0.06 -0.02 0.04 0.21 0.42 -0.16 13 1 -0.29 0.16 -0.18 0.36 -0.14 0.20 0.02 0.01 0.01 14 1 -0.29 -0.16 -0.18 -0.36 -0.14 -0.20 0.02 -0.01 0.01 15 1 -0.01 -0.02 0.02 -0.03 0.02 -0.03 -0.05 0.42 -0.26 16 1 -0.01 0.02 0.02 0.03 0.02 0.03 -0.04 -0.42 -0.26 13 14 15 A A A Frequencies -- 897.9804 924.2084 927.0895 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9253 26.7418 0.8817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 3 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 4 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 5 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 6 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 7 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 8 1 0.20 0.06 0.19 -0.33 -0.03 -0.27 0.00 -0.02 -0.03 9 1 0.20 -0.06 0.20 -0.34 0.02 -0.27 0.00 -0.02 0.03 10 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 -0.01 0.00 0.02 11 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 12 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.03 -0.25 13 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 14 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.05 0.01 -0.02 15 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 0.46 0.03 0.13 16 17 18 A A A Frequencies -- 954.7452 973.5246 1035.6435 Red. masses -- 1.3238 1.4213 1.1320 Frc consts -- 0.7110 0.7936 0.7153 IR Inten -- 5.4646 2.0752 0.7595 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 2 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 3 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 4 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 5 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 6 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 7 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 8 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 9 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 10 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 11 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 12 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 13 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.01 0.12 14 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 15 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8729 1092.1661 1092.7950 Red. masses -- 1.4823 1.2367 1.3045 Frc consts -- 0.9589 0.8691 0.9179 IR Inten -- 10.1578 88.3850 25.1405 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 -0.04 0.02 0.00 0.03 0.08 0.04 0.05 2 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 4 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 5 6 0.03 0.00 0.01 0.08 -0.01 0.03 -0.05 0.01 -0.01 6 6 -0.03 0.00 -0.01 0.00 0.00 0.01 0.10 0.01 0.03 7 1 -0.39 0.05 0.28 -0.08 -0.02 -0.09 -0.40 -0.05 -0.16 8 1 -0.04 -0.21 -0.06 0.00 0.09 0.02 0.00 -0.04 -0.03 9 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.10 0.03 10 1 0.39 0.05 -0.28 -0.37 0.05 -0.18 0.16 -0.01 0.01 11 1 -0.13 0.01 -0.08 -0.39 0.10 -0.20 0.09 -0.04 0.04 12 1 0.13 0.02 0.08 -0.16 -0.03 -0.08 -0.38 -0.12 -0.19 13 1 -0.15 -0.31 0.10 -0.44 0.10 -0.17 0.13 -0.09 0.08 14 1 0.15 -0.31 -0.10 -0.15 0.01 -0.03 -0.44 -0.15 -0.18 15 1 -0.20 0.04 -0.05 -0.48 0.08 -0.13 0.13 0.03 0.01 16 1 0.20 0.04 0.05 -0.17 -0.07 -0.07 -0.48 -0.05 -0.11 22 23 24 A A A Frequencies -- 1132.4242 1176.3899 1247.8346 Red. masses -- 1.4927 1.2991 1.1551 Frc consts -- 1.1278 1.0592 1.0597 IR Inten -- 0.3247 3.2308 0.8779 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 2 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 3 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 4 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 5 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 6 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 7 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 8 1 0.01 0.01 0.01 -0.21 0.60 0.13 -0.26 0.55 0.22 9 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 10 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 11 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 12 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 13 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 14 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 15 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.00 25 26 27 A A A Frequencies -- 1298.0884 1306.1617 1324.1824 Red. masses -- 1.1638 1.0427 1.1123 Frc consts -- 1.1554 1.0481 1.1491 IR Inten -- 4.1873 0.3213 23.8888 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.04 -0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 3 6 -0.04 0.04 0.05 -0.01 0.00 0.01 0.00 0.00 0.00 4 6 0.02 -0.01 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 6 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 7 1 0.16 -0.01 -0.30 0.04 0.00 0.02 0.01 0.00 -0.02 8 1 -0.19 0.29 0.16 0.00 0.01 0.01 0.00 0.01 0.00 9 1 -0.18 -0.30 0.16 0.00 -0.01 0.01 0.00 0.01 0.00 10 1 0.16 0.02 -0.30 0.04 0.00 0.02 -0.01 0.00 0.02 11 1 -0.03 0.00 -0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 12 1 -0.03 0.00 -0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 13 1 0.19 0.42 -0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 14 1 0.19 -0.42 -0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 15 1 -0.02 -0.01 0.00 0.10 0.44 -0.22 -0.15 -0.41 0.26 16 1 -0.02 0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2572 1388.6791 1443.9913 Red. masses -- 1.1035 2.1694 3.9022 Frc consts -- 1.1470 2.4649 4.7939 IR Inten -- 9.6603 15.5529 1.3703 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 2 6 -0.02 0.03 0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 3 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 4 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 5 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 6 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 7 1 0.26 0.01 -0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 8 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 0.09 -0.03 0.02 9 1 -0.05 -0.17 0.05 0.15 0.18 -0.18 0.09 0.03 0.02 10 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 11 1 0.00 0.00 0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 12 1 0.00 0.00 -0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 13 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 14 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 15 1 0.00 0.02 -0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 16 1 0.00 0.02 0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.8553 1609.8667 2704.6498 Red. masses -- 8.9452 7.0525 1.0872 Frc consts -- 13.5910 10.7689 4.6857 IR Inten -- 1.5989 0.1686 0.7424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.15 0.14 0.20 -0.18 -0.20 0.00 -0.01 0.01 2 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 3 6 0.13 0.34 -0.11 0.25 0.22 -0.24 0.00 0.00 0.00 4 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 5 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 6 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 7 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 8 1 -0.01 -0.01 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 9 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 10 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 11 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.23 0.27 -0.33 12 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 13 1 -0.11 0.13 0.01 -0.10 0.17 0.09 -0.05 0.04 0.13 14 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 15 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 16 1 -0.08 0.00 0.19 -0.01 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.6565 2711.7170 2735.7776 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7088 4.7167 4.8807 IR Inten -- 26.5065 9.9803 86.9684 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 2 6 0.01 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.04 0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 5 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.00 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 7 1 -0.06 0.36 -0.01 -0.05 0.36 -0.01 -0.01 0.06 0.00 8 1 -0.09 -0.08 0.11 -0.11 -0.09 0.13 -0.02 -0.02 0.02 9 1 -0.09 0.08 0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 10 1 -0.05 -0.35 -0.01 0.05 0.37 0.02 -0.01 -0.06 0.00 11 1 -0.03 -0.04 0.05 -0.06 -0.07 0.08 0.24 0.29 -0.35 12 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.24 -0.28 -0.34 13 1 0.18 -0.16 -0.52 -0.17 0.16 0.50 0.01 -0.01 -0.03 14 1 0.18 0.17 -0.54 0.16 0.15 -0.48 0.01 0.01 -0.03 15 1 0.00 0.02 0.02 -0.02 0.07 0.10 0.07 -0.27 -0.39 16 1 0.00 -0.01 0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0909 2758.4315 2762.5734 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7202 4.7289 IR Inten -- 65.7403 90.5371 28.4292 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 2 6 0.03 0.03 -0.03 0.01 0.01 -0.02 0.00 0.00 0.00 3 6 -0.03 0.03 0.03 0.01 -0.01 -0.02 0.00 0.00 0.00 4 6 0.00 0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 5 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 7 1 0.02 -0.16 0.01 0.04 -0.29 0.03 -0.06 0.50 -0.05 8 1 -0.37 -0.32 0.47 -0.16 -0.14 0.20 -0.03 -0.02 0.03 9 1 0.37 -0.32 -0.47 -0.16 0.14 0.20 0.01 0.00 -0.01 10 1 -0.02 -0.16 -0.01 0.03 0.28 0.03 0.05 0.50 0.05 11 1 -0.01 -0.01 0.02 -0.18 -0.19 0.28 -0.11 -0.12 0.16 12 1 0.01 -0.01 -0.02 -0.19 0.20 0.28 0.11 -0.11 -0.16 13 1 0.04 -0.03 -0.11 0.02 -0.03 -0.07 0.10 -0.13 -0.31 14 1 -0.04 -0.03 0.11 0.02 0.04 -0.07 -0.11 -0.13 0.32 15 1 0.01 -0.02 -0.04 0.07 -0.21 -0.35 0.04 -0.13 -0.21 16 1 -0.01 -0.02 0.04 0.07 0.21 -0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7480 2771.6513 2774.1253 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8181 4.7523 4.7721 IR Inten -- 118.3043 24.6433 140.8831 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 2 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.02 -0.01 5 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 6 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 7 1 0.01 -0.09 0.01 -0.06 0.52 -0.05 0.03 -0.25 0.03 8 1 0.33 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 9 1 0.34 -0.29 -0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 10 1 0.01 0.11 0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 11 1 -0.07 -0.08 0.11 -0.12 -0.12 0.17 -0.21 -0.23 0.31 12 1 -0.07 0.07 0.10 -0.13 0.13 0.19 0.21 -0.22 -0.30 13 1 0.07 -0.07 -0.21 -0.09 0.11 0.29 -0.06 0.08 0.19 14 1 0.07 0.07 -0.19 -0.09 -0.12 0.30 0.06 0.07 -0.18 15 1 0.03 -0.10 -0.17 0.03 -0.11 -0.19 0.07 -0.23 -0.38 16 1 0.03 0.10 -0.16 0.04 0.12 -0.21 -0.07 -0.22 0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 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 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23581 466.83812 734.92105 X 0.99964 -0.00162 -0.02684 Y 0.00162 1.00000 -0.00011 Z 0.02684 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18553 0.11785 Rotational constants (GHZ): 4.39928 3.86588 2.45569 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.0 (Joules/Mol) 81.09370 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.81 288.83 391.78 510.91 585.32 (Kelvin) 672.52 852.38 952.35 1025.69 1146.39 1241.85 1291.99 1329.73 1333.87 1373.66 1400.68 1490.06 1507.65 1571.38 1572.29 1629.30 1692.56 1795.35 1867.66 1879.27 1905.20 1911.06 1998.00 2077.58 2310.46 2316.24 3891.38 3897.15 3901.55 3936.17 3959.64 3968.76 3974.72 3976.41 3987.78 3991.34 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212628 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.506 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.343 18.815 11.931 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.126 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.143 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128913D-45 -45.889705 -105.664950 Total V=0 0.356714D+14 13.552320 31.205370 Vib (Bot) 0.328421D-58 -58.483569 -134.663393 Vib (Bot) 1 0.139906D+01 0.145837 0.335802 Vib (Bot) 2 0.992982D+00 -0.003058 -0.007042 Vib (Bot) 3 0.708893D+00 -0.149419 -0.344050 Vib (Bot) 4 0.517835D+00 -0.285808 -0.658098 Vib (Bot) 5 0.435924D+00 -0.360589 -0.830288 Vib (Bot) 6 0.361643D+00 -0.441720 -1.017098 Vib (Bot) 7 0.254002D+00 -0.595164 -1.370415 Vib (V=0) 0.908774D+01 0.958456 2.206927 Vib (V=0) 1 0.198572D+01 0.297919 0.685983 Vib (V=0) 2 0.161176D+01 0.207301 0.477328 Vib (V=0) 3 0.136748D+01 0.135922 0.312973 Vib (V=0) 4 0.121983D+01 0.086299 0.198710 Vib (V=0) 5 0.116335D+01 0.065709 0.151301 Vib (V=0) 6 0.111708D+01 0.048084 0.110717 Vib (V=0) 7 0.106082D+01 0.025641 0.059040 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128067 11.807810 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000086371 0.000017009 0.000018060 2 6 -0.000028724 -0.000054391 0.000019154 3 6 0.000019725 0.000083212 -0.000018968 4 6 -0.000016577 -0.000018859 0.000000295 5 6 0.000000403 0.000024601 0.000025485 6 6 -0.000059961 -0.000027758 -0.000029401 7 1 0.000008416 -0.000001525 -0.000000645 8 1 -0.000005651 -0.000000916 -0.000003190 9 1 -0.000001003 0.000002309 -0.000001061 10 1 0.000029554 -0.000013411 0.000016025 11 1 -0.000019026 0.000009238 -0.000001338 12 1 0.000009394 -0.000005450 -0.000000644 13 1 -0.000028535 -0.000011460 -0.000020134 14 1 -0.000010616 0.000003003 -0.000016948 15 1 0.000019114 -0.000001465 0.000004276 16 1 -0.000002885 -0.000004136 0.000009033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086371 RMS 0.000025523 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000056768 RMS 0.000012854 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10184 0.00172 0.00752 0.00995 0.01027 Eigenvalues --- 0.01718 0.01915 0.02330 0.02699 0.02797 Eigenvalues --- 0.03030 0.03066 0.03218 0.04147 0.04158 Eigenvalues --- 0.04301 0.04757 0.04800 0.05106 0.06053 Eigenvalues --- 0.06090 0.06239 0.07164 0.08989 0.10731 Eigenvalues --- 0.11014 0.12589 0.13265 0.25789 0.25890 Eigenvalues --- 0.25936 0.26063 0.26621 0.27252 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40477 0.56168 Eigenvalues --- 0.56713 0.64383 Eigenvectors required to have negative eigenvalues: R2 R9 R12 R5 D40 1 -0.59297 -0.59239 0.16010 -0.15733 0.15623 D42 D5 D22 R1 R7 1 -0.15622 0.13983 -0.13962 0.13642 0.13619 Angle between quadratic step and forces= 60.47 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00037101 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60745 -0.00003 0.00000 -0.00007 -0.00007 2.60738 R2 3.99477 0.00005 0.00000 0.00148 0.00148 3.99626 R3 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R4 2.05151 -0.00001 0.00000 -0.00010 -0.00010 2.05141 R5 2.66685 -0.00006 0.00000 -0.00024 -0.00024 2.66661 R6 2.05913 0.00000 0.00000 0.00005 0.00005 2.05918 R7 2.60716 0.00003 0.00000 0.00022 0.00022 2.60738 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 3.99823 0.00000 0.00000 -0.00196 -0.00196 3.99626 R10 2.04446 0.00001 0.00000 0.00008 0.00008 2.04454 R11 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05141 R12 2.61107 -0.00002 0.00000 0.00007 0.00007 2.61114 R13 2.04612 0.00000 0.00000 0.00007 0.00007 2.04619 R14 2.04714 0.00000 0.00000 0.00006 0.00006 2.04720 R15 2.04626 -0.00001 0.00000 -0.00007 -0.00007 2.04619 R16 2.04729 -0.00001 0.00000 -0.00009 -0.00009 2.04720 A1 1.74443 -0.00001 0.00000 -0.00042 -0.00042 1.74401 A2 2.11112 0.00000 0.00000 0.00001 0.00001 2.11113 A3 2.12501 0.00000 0.00000 0.00019 0.00019 2.12521 A4 1.78104 0.00001 0.00000 0.00031 0.00031 1.78134 A5 1.52590 -0.00001 0.00000 -0.00052 -0.00052 1.52537 A6 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A7 2.10667 0.00002 0.00000 0.00018 0.00018 2.10684 A8 2.09697 -0.00001 0.00000 -0.00012 -0.00012 2.09686 A9 2.06549 -0.00001 0.00000 -0.00003 -0.00003 2.06545 A10 2.10675 0.00001 0.00000 0.00009 0.00009 2.10684 A11 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A12 2.09699 0.00000 0.00000 -0.00013 -0.00013 2.09686 A13 1.74360 -0.00001 0.00000 0.00040 0.00040 1.74401 A14 2.11142 0.00000 0.00000 -0.00030 -0.00030 2.11113 A15 2.12510 0.00001 0.00000 0.00011 0.00011 2.12521 A16 1.78064 0.00003 0.00000 0.00070 0.00070 1.78134 A17 1.52546 -0.00002 0.00000 -0.00009 -0.00009 1.52537 A18 1.97883 0.00000 0.00000 -0.00021 -0.00021 1.97862 A19 1.91768 0.00001 0.00000 0.00022 0.00022 1.91790 A20 1.56321 0.00001 0.00000 0.00080 0.00080 1.56401 A21 1.57204 -0.00001 0.00000 0.00004 0.00004 1.57208 A22 2.11041 0.00000 0.00000 -0.00028 -0.00028 2.11013 A23 2.10587 -0.00001 0.00000 -0.00013 -0.00013 2.10574 A24 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 A25 1.91798 -0.00001 0.00000 -0.00009 -0.00009 1.91790 A26 1.56418 0.00001 0.00000 -0.00017 -0.00017 1.56401 A27 1.57243 0.00000 0.00000 -0.00034 -0.00034 1.57209 A28 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A29 2.10561 0.00000 0.00000 0.00013 0.00013 2.10574 A30 1.99316 0.00000 0.00000 0.00009 0.00009 1.99325 D1 -1.04090 0.00000 0.00000 0.00021 0.00021 -1.04069 D2 1.91834 0.00001 0.00000 0.00038 0.00038 1.91871 D3 -2.97172 -0.00001 0.00000 0.00013 0.00013 -2.97159 D4 -0.01248 0.00000 0.00000 0.00029 0.00029 -0.01219 D5 0.58488 -0.00001 0.00000 -0.00063 -0.00063 0.58425 D6 -2.73906 -0.00001 0.00000 -0.00047 -0.00047 -2.73953 D7 0.90906 0.00000 0.00000 -0.00024 -0.00024 0.90882 D8 3.05475 0.00000 0.00000 -0.00030 -0.00030 3.05445 D9 -1.23528 0.00000 0.00000 -0.00021 -0.00021 -1.23549 D10 3.08814 -0.00001 0.00000 -0.00028 -0.00028 3.08785 D11 -1.04937 0.00000 0.00000 -0.00034 -0.00034 -1.04971 D12 0.94379 0.00000 0.00000 -0.00025 -0.00025 0.94354 D13 -1.21676 -0.00001 0.00000 -0.00032 -0.00032 -1.21708 D14 0.92892 0.00000 0.00000 -0.00038 -0.00038 0.92854 D15 2.92208 0.00000 0.00000 -0.00029 -0.00029 2.92179 D16 -0.00059 0.00001 0.00000 0.00059 0.00059 0.00000 D17 2.96205 0.00001 0.00000 0.00056 0.00056 2.96261 D18 -2.96305 0.00000 0.00000 0.00044 0.00044 -2.96261 D19 -0.00041 0.00001 0.00000 0.00041 0.00041 0.00000 D20 1.04079 0.00000 0.00000 -0.00010 -0.00010 1.04069 D21 2.97066 0.00002 0.00000 0.00093 0.00093 2.97159 D22 -0.58398 0.00002 0.00000 -0.00027 -0.00027 -0.58425 D23 -1.91863 -0.00001 0.00000 -0.00008 -0.00009 -1.91872 D24 0.01124 0.00002 0.00000 0.00095 0.00095 0.01219 D25 2.73978 0.00001 0.00000 -0.00025 -0.00025 2.73953 D26 -0.90895 0.00001 0.00000 0.00013 0.00013 -0.90882 D27 -3.05449 0.00001 0.00000 0.00004 0.00004 -3.05444 D28 1.23543 0.00000 0.00000 0.00006 0.00006 1.23549 D29 -3.08790 0.00001 0.00000 0.00005 0.00005 -3.08785 D30 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D31 -0.94351 0.00000 0.00000 -0.00002 -0.00002 -0.94354 D32 1.21684 0.00002 0.00000 0.00025 0.00025 1.21709 D33 -0.92870 0.00001 0.00000 0.00016 0.00016 -0.92854 D34 -2.92196 0.00001 0.00000 0.00018 0.00018 -2.92178 D35 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D36 -1.78077 0.00000 0.00000 0.00034 0.00034 -1.78043 D37 1.78882 -0.00001 0.00000 -0.00035 -0.00035 1.78847 D38 1.77932 0.00002 0.00000 0.00110 0.00110 1.78043 D39 -0.00137 0.00001 0.00000 0.00137 0.00137 0.00000 D40 -2.71496 0.00001 0.00000 0.00067 0.00067 -2.71429 D41 -1.78841 0.00001 0.00000 -0.00006 -0.00006 -1.78847 D42 2.71409 0.00001 0.00000 0.00020 0.00020 2.71429 D43 0.00049 0.00000 0.00000 -0.00049 -0.00049 0.00000 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001363 0.001800 YES RMS Displacement 0.000371 0.001200 YES Predicted change in Energy=-1.249107D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1139 -DE/DX = 0.0001 ! ! R3 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0856 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4112 -DE/DX = -0.0001 ! ! R6 R(2,8) 1.0896 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3797 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,5) 2.1158 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0856 -DE/DX = 0.0 ! ! R12 R(5,6) 1.3817 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0828 -DE/DX = 0.0 ! ! R14 R(5,15) 1.0833 -DE/DX = 0.0 ! ! R15 R(6,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(6,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,6) 99.9483 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.9582 -DE/DX = 0.0 ! ! A3 A(2,1,14) 121.7543 -DE/DX = 0.0 ! ! A4 A(6,1,7) 102.0459 -DE/DX = 0.0 ! ! A5 A(6,1,14) 87.4274 -DE/DX = 0.0 ! ! A6 A(7,1,14) 113.3631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.703 -DE/DX = 0.0 ! ! A8 A(1,2,8) 120.1477 -DE/DX = 0.0 ! ! A9 A(3,2,8) 118.3436 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.708 -DE/DX = 0.0 ! ! A11 A(2,3,9) 118.3395 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.1485 -DE/DX = 0.0 ! ! A13 A(3,4,5) 99.9012 -DE/DX = 0.0 ! ! A14 A(3,4,10) 120.9756 -DE/DX = 0.0 ! ! A15 A(3,4,13) 121.7592 -DE/DX = 0.0 ! ! A16 A(5,4,10) 102.0232 -DE/DX = 0.0 ! ! A17 A(5,4,13) 87.4025 -DE/DX = 0.0 ! ! A18 A(10,4,13) 113.3783 -DE/DX = 0.0 ! ! A19 A(4,5,6) 109.8748 -DE/DX = 0.0 ! ! A20 A(4,5,11) 89.5654 -DE/DX = 0.0 ! ! A21 A(4,5,15) 90.0714 -DE/DX = 0.0 ! ! A22 A(6,5,11) 120.9173 -DE/DX = 0.0 ! ! A23 A(6,5,15) 120.6575 -DE/DX = 0.0 ! ! A24 A(11,5,15) 114.2055 -DE/DX = 0.0 ! ! A25 A(1,6,5) 109.8924 -DE/DX = 0.0 ! ! A26 A(1,6,12) 89.621 -DE/DX = 0.0 ! ! A27 A(1,6,16) 90.0935 -DE/DX = 0.0 ! ! A28 A(5,6,12) 120.8996 -DE/DX = 0.0 ! ! A29 A(5,6,16) 120.6428 -DE/DX = 0.0 ! ! A30 A(12,6,16) 114.1997 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6394 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 109.9125 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -170.2671 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.7152 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 33.5114 -DE/DX = 0.0 ! ! D6 D(14,1,2,8) -156.9367 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 52.0856 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 175.024 -DE/DX = 0.0 ! ! D9 D(2,1,6,16) -70.7764 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) 176.9371 -DE/DX = 0.0 ! ! D11 D(7,1,6,12) -60.1244 -DE/DX = 0.0 ! ! D12 D(7,1,6,16) 54.0751 -DE/DX = 0.0 ! ! D13 D(14,1,6,5) -69.7154 -DE/DX = 0.0 ! ! D14 D(14,1,6,12) 53.223 -DE/DX = 0.0 ! ! D15 D(14,1,6,16) 167.4226 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -0.0339 -DE/DX = 0.0 ! ! D17 D(1,2,3,9) 169.7132 -DE/DX = 0.0 ! ! D18 D(8,2,3,4) -169.7705 -DE/DX = 0.0 ! ! D19 D(8,2,3,9) -0.0234 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 59.6327 -DE/DX = 0.0 ! ! D21 D(2,3,4,10) 170.2063 -DE/DX = 0.0 ! ! D22 D(2,3,4,13) -33.4597 -DE/DX = 0.0 ! ! D23 D(9,3,4,5) -109.9295 -DE/DX = 0.0 ! ! D24 D(9,3,4,10) 0.6441 -DE/DX = 0.0 ! ! D25 D(9,3,4,13) 156.9781 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -52.0792 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -175.0093 -DE/DX = 0.0 ! ! D28 D(3,4,5,15) 70.7851 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) -176.9235 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) 60.1464 -DE/DX = 0.0 ! ! D31 D(10,4,5,15) -54.0593 -DE/DX = 0.0 ! ! D32 D(13,4,5,6) 69.7197 -DE/DX = 0.0 ! ! D33 D(13,4,5,11) -53.2104 -DE/DX = 0.0 ! ! D34 D(13,4,5,15) -167.4161 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) -0.0046 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) -102.0307 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) 102.4917 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 101.9478 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -0.0783 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) -155.5559 -DE/DX = 0.0 ! ! D41 D(15,5,6,1) -102.4682 -DE/DX = 0.0 ! ! D42 D(15,5,6,12) 155.5057 -DE/DX = 0.0 ! ! D43 D(15,5,6,16) 0.0281 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|MMN115|14-Nov-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||exer cise1_ts_opt_pm6_MOS_trial1||0,1|C,0.37354,1.411321,0.509798|C,1.25728 7,0.710598,-0.285083|C,1.26316,-0.700626,-0.28529|C,0.385891,-1.408937 ,0.509776|C,-1.453967,-0.696326,-0.254154|C,-1.459111,0.685382,-0.2538 51|H,0.25537,2.481302,0.401298|H,1.841276,1.230462,-1.044044|H,1.85118 ,-1.215332,-1.044688|H,0.275703,-2.479634,0.400551|H,-1.978498,-1.2547 74,0.510945|H,-1.988962,1.239319,0.510965|H,0.069159,-1.040104,1.48039 5|H,0.060018,1.039809,1.480484|H,-1.288189,-1.24789,-1.171667|H,-1.297 859,1.238369,-1.171409||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 3|RMSD=1.956e-010|RMSF=2.552e-005|ZeroPoint=0.129231|Thermal=0.1356488 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SUCH PROBLEMS MAY NEVER ARRIVE. INSTEAD, TEND TO THE WOLF WITHIN YOUR FENCES. THE PACKS RANGING OUTSIDE MAY NOT EVEN EXIST. -- THE AZHAR BOOK SHAMRA I:4 CHILDREN OF DUNE, BY FRANK HERBERT Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 14:20:44 2017.