Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7028. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 18-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt .chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.71982 -1.20781 -0.54803 C 1.62586 -1.54764 0.16039 C 0.8266 -0.55024 0.89336 C 1.2294 0.87451 0.75467 C 2.45681 1.15471 -0.01032 C 3.15584 0.18152 -0.6252 H -0.82305 -0.2653 2.23006 H 3.31459 -1.94803 -1.08114 H 1.29192 -2.58272 0.2319 C -0.21239 -0.94172 1.64994 C 0.51875 1.88516 1.28223 H 2.76846 2.19849 -0.05912 H 4.05999 0.39119 -1.19389 H 0.79728 2.92416 1.18094 H -0.39813 1.75073 1.83823 H -0.51711 -1.9725 1.75783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,8) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.4734 estimate D2E/DX2 ! ! R5 R(2,9) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,10) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4732 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0904 estimate D2E/DX2 ! ! R12 R(6,13) 1.0885 estimate D2E/DX2 ! ! R13 R(7,10) 1.0803 estimate D2E/DX2 ! ! R14 R(10,16) 1.0803 estimate D2E/DX2 ! ! R15 R(11,14) 1.0804 estimate D2E/DX2 ! ! R16 R(11,15) 1.0807 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7368 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.2848 estimate D2E/DX2 ! ! A4 A(1,2,3) 122.104 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5306 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.3607 estimate D2E/DX2 ! ! A7 A(2,3,4) 117.0802 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.158 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7614 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1514 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.742 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1038 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1466 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3239 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5282 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6049 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3577 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0374 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.855 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.5311 estimate D2E/DX2 ! ! A21 A(7,10,16) 112.6054 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.3848 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.8672 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.7412 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.4303 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.6159 estimate D2E/DX2 ! ! D3 D(8,1,2,3) 179.3973 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.2118 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -1.3088 estimate D2E/DX2 ! ! D6 D(2,1,6,13) 178.6291 estimate D2E/DX2 ! ! D7 D(8,1,6,5) 178.8557 estimate D2E/DX2 ! ! D8 D(8,1,6,13) -1.2064 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 3.6001 estimate D2E/DX2 ! ! D10 D(1,2,3,10) -176.1734 estimate D2E/DX2 ! ! D11 D(9,2,3,4) -177.1747 estimate D2E/DX2 ! ! D12 D(9,2,3,10) 3.0518 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -4.9679 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 174.4269 estimate D2E/DX2 ! ! D15 D(10,3,4,5) 174.7992 estimate D2E/DX2 ! ! D16 D(10,3,4,11) -5.806 estimate D2E/DX2 ! ! D17 D(2,3,10,7) 178.487 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -0.3775 estimate D2E/DX2 ! ! D19 D(4,3,10,7) -1.2732 estimate D2E/DX2 ! ! D20 D(4,3,10,16) 179.8624 estimate D2E/DX2 ! ! D21 D(3,4,5,6) 3.5327 estimate D2E/DX2 ! ! D22 D(3,4,5,12) -176.8771 estimate D2E/DX2 ! ! D23 D(11,4,5,6) -175.8789 estimate D2E/DX2 ! ! D24 D(11,4,5,12) 3.7113 estimate D2E/DX2 ! ! D25 D(3,4,11,14) -179.4791 estimate D2E/DX2 ! ! D26 D(3,4,11,15) -0.4966 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -0.1016 estimate D2E/DX2 ! ! D28 D(5,4,11,15) 178.8809 estimate D2E/DX2 ! ! D29 D(4,5,6,1) -0.3581 estimate D2E/DX2 ! ! D30 D(4,5,6,13) 179.7071 estimate D2E/DX2 ! ! D31 D(12,5,6,1) -179.9272 estimate D2E/DX2 ! ! D32 D(12,5,6,13) 0.1379 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.719821 -1.207811 -0.548033 2 6 0 1.625863 -1.547640 0.160392 3 6 0 0.826602 -0.550243 0.893360 4 6 0 1.229402 0.874505 0.754666 5 6 0 2.456809 1.154709 -0.010315 6 6 0 3.155844 0.181522 -0.625203 7 1 0 -0.823053 -0.265297 2.230055 8 1 0 3.314592 -1.948027 -1.081141 9 1 0 1.291924 -2.582722 0.231901 10 6 0 -0.212389 -0.941719 1.649944 11 6 0 0.518750 1.885156 1.282228 12 1 0 2.768462 2.198488 -0.059118 13 1 0 4.059986 0.391189 -1.193893 14 1 0 0.797277 2.924159 1.180935 15 1 0 -0.398127 1.750727 1.838232 16 1 0 -0.517108 -1.972495 1.757833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.468661 1.473384 0.000000 4 C 2.873049 2.525298 1.487075 0.000000 5 C 2.437174 2.832367 2.526077 1.473173 0.000000 6 C 1.458190 2.438853 2.875219 2.468895 1.346785 7 H 4.599789 3.453274 2.142267 2.772813 4.218195 8 H 1.088980 2.133898 3.470238 3.960416 3.392555 9 H 2.130157 1.089965 2.187470 3.497086 3.922246 10 C 3.674202 2.442350 1.343568 2.485750 3.778371 11 C 4.214382 3.777341 2.485389 1.343415 2.441371 12 H 3.441551 3.922651 3.497650 2.187209 1.090405 13 H 2.184028 3.393833 3.962031 3.470257 2.134009 14 H 4.874288 4.661014 3.486406 2.137643 2.702605 15 H 4.916178 4.217927 2.772581 2.142599 3.452973 16 H 4.047156 2.706408 2.139082 3.487413 4.663683 6 7 8 9 10 6 C 0.000000 7 H 4.917699 0.000000 8 H 2.183589 5.560189 0.000000 9 H 3.442364 3.719705 2.493612 0.000000 10 C 4.216984 1.080271 4.572863 2.639450 0.000000 11 C 3.673544 2.706152 5.300522 4.654344 2.942958 12 H 2.130415 4.920318 4.305389 5.012467 4.654811 13 H 1.088504 5.999872 2.457693 4.305717 5.302569 14 H 4.043146 3.728103 5.932290 5.609909 4.022985 15 H 4.600177 2.097246 5.998983 4.920910 2.705405 16 H 4.879470 1.797532 4.768888 2.444063 1.080274 11 12 13 14 15 11 C 0.000000 12 H 2.637914 0.000000 13 H 4.572031 2.494409 0.000000 14 H 1.080447 2.439242 4.764558 0.000000 15 H 1.080683 3.718563 5.560296 1.799437 0.000000 16 H 4.022521 5.611896 5.937127 5.102709 3.725990 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.846493 -0.730700 -0.033519 2 6 0 0.687394 -1.416478 -0.050582 3 6 0 -0.621840 -0.742908 0.004827 4 6 0 -0.618913 0.744149 -0.001793 5 6 0 0.692078 1.414081 0.050486 6 6 0 1.849683 0.726008 0.032125 7 1 0 -2.740225 -1.036692 0.129102 8 1 0 2.813178 -1.231115 -0.064859 9 1 0 0.669975 -2.505469 -0.093240 10 6 0 -1.751783 -1.467495 0.062943 11 6 0 -1.745875 1.472693 -0.064595 12 1 0 0.676905 2.503336 0.098198 13 1 0 2.817465 1.223082 0.066122 14 1 0 -1.755440 2.553011 -0.078235 15 1 0 -2.736781 1.045376 -0.122739 16 1 0 -1.768511 -2.547634 0.066296 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2155398 2.3560004 1.3616009 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.489366994101 -1.380822499765 -0.063341523305 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 1.298987195760 -2.676755908479 -0.095585646496 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 -1.175106540044 -1.403892160251 0.009121232515 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 -1.169575360411 1.406238200104 -0.003388063121 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 1.307837877185 2.672225835752 0.095405489918 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 3.495393834085 1.371956623070 0.060708065176 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 -5.178274574575 -1.959063104288 0.243966506617 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 5.316136113219 -2.326469734851 -0.122565341581 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 1.266069306212 -4.734649747344 -0.176198748213 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 C10 Shell 10 SP 6 bf 28 - 31 -3.310389648736 -2.773162811379 0.118945232613 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 C11 Shell 11 SP 6 bf 32 - 35 -3.299225223151 2.782985731383 -0.122067266996 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 H12 Shell 12 S 6 bf 36 - 36 1.279165059728 4.730620225500 0.185567122825 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 37 - 37 5.324237783982 2.311290293849 0.124951916779 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 38 - 38 -3.317301515522 4.824491115672 -0.147843433446 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 39 - 39 -5.171766095144 1.975473946401 -0.231944029131 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 40 - 40 -3.342000850624 -4.814331057542 0.125280884334 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6629648783 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.873134341742E-01 A.U. after 14 cycles NFock= 13 Conv=0.47D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 Alpha occ. eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 Alpha occ. eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 Alpha occ. eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 Alpha virt. eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 Alpha virt. eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 Alpha virt. eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 Alpha virt. eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08634 -1.00904 -0.98671 -0.89947 -0.83270 1 1 C 1S 0.33454 0.36944 0.17373 -0.28851 0.28476 2 1PX -0.11556 -0.02787 -0.08472 0.07268 0.19095 3 1PY 0.04697 0.06066 -0.11967 0.18966 0.12312 4 1PZ 0.00325 0.00302 -0.00307 0.00798 0.00450 5 2 C 1S 0.35004 0.13659 0.37854 -0.28320 -0.21092 6 1PX -0.00311 0.17994 -0.03896 -0.19248 0.15745 7 1PY 0.11804 0.05477 0.00113 -0.01386 -0.01221 8 1PZ 0.00587 -0.00037 0.00368 0.00395 -0.00124 9 3 C 1S 0.39158 -0.30161 0.30481 0.14478 -0.16545 10 1PX 0.05179 0.18215 0.00261 -0.16574 -0.24521 11 1PY 0.04458 -0.01718 -0.20380 -0.09590 -0.06937 12 1PZ -0.00071 -0.00489 0.00155 0.01135 0.00912 13 4 C 1S 0.39219 -0.30203 -0.30375 -0.14489 -0.16487 14 1PX 0.05161 0.18240 -0.00334 0.16441 -0.24554 15 1PY -0.04434 0.01622 -0.20427 -0.09631 0.07063 16 1PZ 0.00019 0.00533 0.00213 0.01169 -0.00934 17 5 C 1S 0.35065 0.13652 -0.37806 0.28235 -0.21201 18 1PX -0.00355 0.18017 0.03893 0.19285 0.15667 19 1PY -0.11804 -0.05538 0.00077 -0.01436 0.01177 20 1PZ -0.00566 0.00032 0.00336 0.00403 0.00071 21 6 C 1S 0.33465 0.36960 -0.17355 0.28931 0.28368 22 1PX -0.11593 -0.02825 0.08419 -0.07161 0.19067 23 1PY -0.04652 -0.06053 -0.11971 0.18925 -0.12458 24 1PZ -0.00295 -0.00277 -0.00327 0.00825 -0.00458 25 7 H 1S 0.06758 -0.14891 0.09104 0.13933 0.19950 26 8 H 1S 0.09874 0.14318 0.06993 -0.14184 0.19368 27 9 H 1S 0.10955 0.03176 0.17488 -0.11661 -0.08704 28 10 C 1S 0.18845 -0.33417 0.30700 0.34988 0.29585 29 1PX 0.08802 -0.06631 0.11056 0.03660 -0.10934 30 1PY 0.06174 -0.08566 0.00858 0.00940 -0.00981 31 1PZ -0.00408 0.00432 -0.00473 -0.00003 0.00495 32 11 C 1S 0.18903 -0.33467 -0.30651 -0.34850 0.29693 33 1PX 0.08809 -0.06625 -0.11051 -0.03695 -0.10899 34 1PY -0.06207 0.08593 0.00864 0.00942 0.01008 35 1PZ 0.00436 -0.00483 -0.00498 -0.00027 -0.00479 36 12 H 1S 0.10977 0.03157 -0.17472 0.11611 -0.08753 37 13 H 1S 0.09881 0.14326 -0.06990 0.14234 0.19309 38 14 H 1S 0.06286 -0.11394 -0.13931 -0.15492 0.14391 39 15 H 1S 0.06768 -0.14895 -0.09065 -0.13835 0.19982 40 16 H 1S 0.06251 -0.11371 0.13925 0.15552 0.14367 6 7 8 9 10 O O O O O Eigenvalues -- -0.76400 -0.71678 -0.62556 -0.60174 -0.58951 1 1 C 1S -0.09097 -0.23913 0.02935 -0.02969 0.18606 2 1PX -0.10771 -0.08509 0.35255 -0.11591 0.14347 3 1PY -0.20432 0.14382 -0.14218 -0.30516 -0.08167 4 1PZ -0.00739 0.00786 -0.00755 -0.01442 -0.00189 5 2 C 1S 0.27486 0.14263 0.00931 0.07127 -0.17418 6 1PX 0.03764 -0.28505 -0.06468 0.28529 0.02602 7 1PY -0.20834 -0.01852 -0.28387 -0.09724 0.21863 8 1PZ -0.00637 0.00253 -0.00953 -0.01314 0.01553 9 3 C 1S -0.22548 0.19665 0.09909 -0.02642 0.21189 10 1PX 0.03411 0.16250 -0.13819 -0.16930 -0.14927 11 1PY -0.30866 -0.11253 -0.08321 0.26106 -0.08021 12 1PZ -0.00078 -0.01499 -0.00003 0.00233 0.01938 13 4 C 1S -0.22514 -0.19695 0.09958 -0.02524 -0.21218 14 1PX 0.03568 -0.16348 -0.13731 -0.17076 0.14745 15 1PY 0.30882 -0.11115 0.08402 -0.25991 -0.08066 16 1PZ 0.00031 -0.01493 0.00041 -0.00030 0.01960 17 5 C 1S 0.27506 -0.14195 0.00947 0.07109 0.17433 18 1PX 0.03747 0.28526 -0.06499 0.28531 -0.02405 19 1PY 0.20827 -0.01789 0.28388 0.09609 0.21916 20 1PZ 0.00664 0.00189 0.01056 0.01367 0.01631 21 6 C 1S -0.09146 0.23910 0.02930 -0.02919 -0.18593 22 1PX -0.10723 0.08603 0.35315 -0.11458 -0.14463 23 1PY 0.20435 0.14467 0.14070 0.30576 -0.08055 24 1PZ 0.00751 0.00800 0.00830 0.01513 -0.00193 25 7 H 1S 0.07806 -0.21296 -0.18170 0.18017 -0.11129 26 8 H 1S -0.04305 -0.19595 0.26428 0.00808 0.20783 27 9 H 1S 0.25023 0.07910 0.18754 0.08861 -0.24404 28 10 C 1S 0.17217 -0.25559 -0.08892 -0.03183 -0.03275 29 1PX -0.05911 0.21625 0.25797 -0.18694 0.26484 30 1PY -0.17924 0.06711 0.09650 0.28862 0.24877 31 1PZ 0.00374 -0.01591 -0.01734 0.00709 -0.00985 32 11 C 1S 0.17126 0.25620 -0.08990 -0.03187 0.03285 33 1PX -0.05768 -0.21566 0.25831 -0.18728 -0.26347 34 1PY 0.17944 0.06788 -0.09732 -0.28917 0.24838 35 1PZ -0.00444 -0.01626 0.01808 -0.00406 -0.01154 36 12 H 1S 0.25030 -0.07799 0.18755 0.08810 0.24444 37 13 H 1S -0.04346 0.19656 0.26425 0.00864 -0.20818 38 14 H 1S 0.18677 0.16650 -0.10600 -0.19830 0.19182 39 15 H 1S 0.07728 0.21303 -0.18260 0.17993 0.11155 40 16 H 1S 0.18720 -0.16649 -0.10593 -0.19715 -0.19291 11 12 13 14 15 O O O O O Eigenvalues -- -0.52465 -0.52046 -0.50351 -0.48910 -0.48347 1 1 C 1S 0.02879 0.05172 -0.06346 0.00204 0.01586 2 1PX -0.30361 -0.28601 -0.13683 0.00978 0.01231 3 1PY 0.02326 0.07565 0.01468 -0.00114 0.39530 4 1PZ 0.01339 0.00536 0.04289 0.35408 0.00382 5 2 C 1S 0.06616 -0.02413 0.06998 -0.00543 0.07076 6 1PX 0.03011 0.20754 0.10595 -0.00064 -0.19871 7 1PY 0.45350 0.06318 -0.10869 -0.02391 -0.16390 8 1PZ 0.02603 0.00358 0.03768 0.36070 -0.01830 9 3 C 1S 0.04562 -0.05513 0.00846 -0.01331 -0.06465 10 1PX 0.18052 -0.31066 -0.14907 0.02160 0.01612 11 1PY 0.02400 -0.23712 0.04254 -0.01208 -0.17293 12 1PZ 0.00268 0.01079 0.07046 0.40451 -0.01930 13 4 C 1S -0.04322 -0.05656 -0.00877 0.00855 -0.06562 14 1PX -0.16798 -0.31744 0.14853 -0.02372 0.01678 15 1PY 0.01458 0.23907 0.04264 0.00534 0.17332 16 1PZ 0.00369 -0.01641 0.06847 0.40533 -0.00908 17 5 C 1S -0.06563 -0.02717 -0.07026 0.00934 0.06965 18 1PX -0.03618 0.20673 -0.10537 -0.01134 -0.19775 19 1PY 0.45427 -0.04580 -0.10908 -0.01391 0.16838 20 1PZ 0.02768 -0.00778 0.03654 0.36137 -0.00803 21 6 C 1S -0.03059 0.05061 0.06360 -0.00046 0.01573 22 1PX 0.31461 -0.27411 0.13561 -0.01263 0.01351 23 1PY 0.02761 -0.07336 0.01381 -0.03168 -0.39390 24 1PZ 0.01429 -0.00947 0.04253 0.35284 -0.03163 25 7 H 1S 0.09991 -0.18434 0.24253 -0.04054 0.18697 26 8 H 1S -0.18862 -0.18839 -0.13466 0.00029 -0.12320 27 9 H 1S -0.29537 -0.06587 0.10559 0.00599 0.16461 28 10 C 1S 0.02212 0.02397 0.03792 -0.01129 -0.02807 29 1PX -0.15238 0.33281 -0.16778 0.04974 -0.14120 30 1PY -0.03172 0.11918 0.45223 -0.05814 0.29534 31 1PZ 0.01639 -0.02198 0.05176 0.25788 -0.00444 32 11 C 1S -0.02299 0.02280 -0.03790 0.00985 -0.02887 33 1PX 0.13981 0.33909 0.17036 -0.05555 -0.13761 34 1PY -0.02579 -0.12279 0.45111 -0.07778 -0.29032 35 1PZ 0.01588 0.02034 0.04582 0.25921 -0.00985 36 12 H 1S 0.29654 -0.05464 -0.10604 0.00477 0.16631 37 13 H 1S 0.19671 -0.18068 0.13380 -0.01160 -0.12172 38 14 H 1S -0.02296 -0.08452 0.30440 -0.05459 -0.23086 39 15 H 1S -0.09362 -0.18855 -0.24245 0.05176 0.18295 40 16 H 1S 0.02769 -0.08286 -0.30478 0.03722 -0.23376 16 17 18 19 20 O O O O O Eigenvalues -- -0.44512 -0.42333 -0.39617 -0.39466 -0.31572 1 1 C 1S 0.02580 0.01988 0.00129 0.00048 -0.00018 2 1PX 0.29276 -0.06198 -0.00044 0.00046 -0.00171 3 1PY 0.00735 0.27947 -0.02136 -0.00762 0.01629 4 1PZ 0.02197 -0.00280 0.44365 -0.26094 -0.32246 5 2 C 1S 0.02284 -0.02995 -0.00343 0.00451 -0.00103 6 1PX -0.34097 0.11588 0.01005 -0.01878 -0.00326 7 1PY 0.04789 -0.28808 -0.01030 0.04247 0.01135 8 1PZ 0.02918 -0.04430 0.22491 -0.42697 -0.36658 9 3 C 1S 0.06417 0.02301 -0.00120 -0.00283 -0.00170 10 1PX 0.29145 -0.12334 -0.02246 -0.00526 0.00713 11 1PY -0.01207 0.37076 -0.00227 -0.03039 -0.00347 12 1PZ 0.00223 -0.02454 -0.35947 -0.34916 0.23240 13 4 C 1S -0.06387 0.02337 -0.00027 -0.00290 -0.00148 14 1PX -0.29211 -0.12268 0.02312 -0.00674 0.00719 15 1PY -0.01405 -0.37023 0.00008 0.03138 0.00207 16 1PZ -0.00075 0.02378 -0.36051 0.34804 -0.23224 17 5 C 1S -0.02318 -0.03004 0.00380 0.00320 -0.00110 18 1PX 0.34206 0.11424 -0.01126 -0.01529 -0.00310 19 1PY 0.04933 0.28751 -0.01196 -0.04383 -0.01233 20 1PZ 0.02580 0.04683 0.22400 0.42711 0.36632 21 6 C 1S -0.02581 0.02002 -0.00187 0.00056 -0.00045 22 1PX -0.29288 -0.06072 0.00047 -0.00202 -0.00187 23 1PY 0.00681 -0.27940 -0.02133 0.00742 -0.01677 24 1PZ 0.01995 0.00522 0.44326 0.26172 0.32231 25 7 H 1S 0.21007 -0.11731 0.00388 0.00574 -0.00040 26 8 H 1S 0.23232 -0.14952 -0.00234 0.01127 0.00033 27 9 H 1S -0.02409 0.23979 -0.00161 -0.02049 0.00266 28 10 C 1S -0.03785 -0.02453 0.00514 0.00329 0.00176 29 1PX -0.30205 0.02328 -0.02097 -0.02026 0.03057 30 1PY 0.06896 -0.20453 0.01058 0.01027 0.00275 31 1PZ 0.03374 -0.02767 -0.34807 -0.35173 0.45449 32 11 C 1S 0.03746 -0.02488 -0.00483 0.00327 0.00237 33 1PX 0.30270 0.02260 0.01979 -0.01685 0.02940 34 1PY 0.06941 0.20444 0.00463 -0.00463 -0.00790 35 1PZ 0.02948 0.02243 -0.34930 0.35126 -0.45406 36 12 H 1S 0.02574 0.23980 0.00091 -0.02095 0.00302 37 13 H 1S -0.23306 -0.14769 0.00286 0.00965 0.00047 38 14 H 1S 0.07615 0.16835 0.00417 -0.00697 -0.00162 39 15 H 1S -0.21095 -0.11609 -0.00249 0.00342 -0.00021 40 16 H 1S -0.07470 0.16859 -0.00637 -0.00886 -0.00122 21 22 23 24 25 V V V V V Eigenvalues -- -0.02489 0.04205 0.04233 0.09815 0.14380 1 1 C 1S 0.00072 0.00134 0.00181 -0.00455 0.08075 2 1PX 0.00211 -0.00478 0.00239 0.00965 0.01924 3 1PY -0.01598 0.00807 -0.02229 -0.01204 0.29187 4 1PZ 0.33202 -0.24563 0.46839 0.33417 0.00995 5 2 C 1S -0.00264 -0.00574 0.00416 -0.00257 0.06921 6 1PX -0.00173 0.01322 -0.00777 0.00759 -0.08580 7 1PY 0.01311 -0.02152 0.01337 0.01297 0.18436 8 1PZ -0.36699 0.42031 -0.25547 -0.34496 0.01634 9 3 C 1S 0.00218 -0.00042 -0.00188 -0.00083 0.11405 10 1PX -0.01191 -0.01402 -0.01932 0.03104 -0.12063 11 1PY 0.00230 -0.00817 -0.00320 0.00135 0.49755 12 1PZ -0.24594 -0.38035 -0.34780 0.44292 -0.00262 13 4 C 1S -0.00212 0.00028 0.00008 -0.00275 -0.11666 14 1PX 0.01162 0.01406 -0.01951 0.03155 0.11483 15 1PY 0.00030 -0.00928 0.00306 -0.00108 0.49508 16 1PZ -0.24591 -0.36747 0.36128 -0.44279 -0.00334 17 5 C 1S 0.00290 0.00468 0.00317 -0.00312 -0.06622 18 1PX 0.00162 -0.01203 -0.00671 0.00782 0.07868 19 1PY 0.01437 -0.02282 -0.01293 -0.01418 0.18198 20 1PZ -0.36712 0.42936 0.24002 0.34479 0.01687 21 6 C 1S -0.00102 -0.00117 0.00249 -0.00376 -0.08061 22 1PX -0.00228 0.00522 0.00257 0.01004 -0.02101 23 1PY -0.01673 0.00933 0.02238 0.01172 0.29232 24 1PZ 0.33190 -0.26249 -0.45909 -0.33414 0.01000 25 7 H 1S 0.00053 0.00422 0.00053 -0.00095 -0.09391 26 8 H 1S -0.00002 -0.00353 -0.00074 -0.00277 0.07791 27 9 H 1S -0.00110 -0.00231 -0.00513 0.00444 0.19839 28 10 C 1S 0.00067 -0.00130 -0.00225 0.00906 0.01449 29 1PX 0.03062 0.02155 0.01610 -0.00681 0.01303 30 1PY 0.00038 -0.00024 -0.00184 0.00577 0.10452 31 1PZ 0.43925 0.34239 0.30415 -0.26757 0.00440 32 11 C 1S -0.00113 0.00136 -0.00232 0.00948 -0.01562 33 1PX -0.02982 -0.01981 0.01568 -0.00530 -0.01539 34 1PY 0.00485 0.00299 -0.00112 -0.00321 0.10514 35 1PZ 0.43949 0.33132 -0.31642 0.26761 0.00169 36 12 H 1S 0.00125 0.00303 -0.00474 0.00521 -0.19879 37 13 H 1S 0.00007 0.00317 -0.00140 -0.00320 -0.07469 38 14 H 1S -0.00125 0.00170 0.00158 -0.00279 -0.15347 39 15 H 1S -0.00014 -0.00363 -0.00004 -0.00003 0.09127 40 16 H 1S 0.00106 -0.00224 0.00076 -0.00158 0.15437 26 27 28 29 30 V V V V V Eigenvalues -- 0.14661 0.15771 0.17107 0.19254 0.20055 1 1 C 1S 0.01100 -0.18185 0.15365 -0.17625 -0.34055 2 1PX 0.12830 0.03536 0.12027 0.35914 0.15587 3 1PY 0.01921 -0.36537 0.37303 0.11212 0.03252 4 1PZ -0.00514 -0.01719 0.01724 -0.00251 -0.00035 5 2 C 1S -0.17083 -0.11748 -0.15554 0.27790 0.21218 6 1PX 0.39168 0.16399 0.36002 0.15946 0.21244 7 1PY -0.14979 -0.12298 -0.02910 0.28430 0.10495 8 1PZ -0.00618 -0.00602 -0.00997 0.01519 0.00328 9 3 C 1S 0.15795 0.38199 0.19810 -0.19013 -0.22285 10 1PX 0.39853 0.17075 0.25954 0.01466 0.22935 11 1PY -0.11385 0.27553 -0.14058 0.12211 0.06997 12 1PZ -0.03437 -0.00620 -0.00703 -0.00911 -0.00961 13 4 C 1S 0.15683 -0.38130 -0.19740 -0.18972 0.22647 14 1PX 0.40143 -0.16957 -0.25997 0.01330 -0.23275 15 1PY 0.12111 0.27663 -0.13920 -0.12232 0.07303 16 1PZ 0.03443 -0.00423 -0.00644 0.00980 -0.01142 17 5 C 1S -0.17249 0.11818 0.15448 0.27752 -0.20981 18 1PX 0.39375 -0.16271 -0.36083 0.15716 -0.21208 19 1PY 0.15296 -0.12280 -0.02699 -0.28348 0.10751 20 1PZ 0.00520 -0.00608 -0.00844 -0.01573 0.00366 21 6 C 1S 0.00935 0.18151 -0.15287 -0.17605 0.34297 22 1PX 0.12761 -0.03504 -0.12043 0.35761 -0.15291 23 1PY -0.01347 -0.36553 0.37395 -0.11063 0.03421 24 1PZ 0.00601 -0.01743 0.01671 0.00261 0.00026 25 7 H 1S 0.13887 0.01078 0.10593 -0.11233 0.05251 26 8 H 1S -0.16704 -0.07674 -0.07786 -0.13175 0.15658 27 9 H 1S -0.00418 -0.03586 0.13260 0.06764 -0.06904 28 10 C 1S 0.05403 -0.06438 -0.03884 0.12385 0.16790 29 1PX 0.15113 -0.03528 0.01827 0.07645 0.25748 30 1PY 0.01314 0.02003 -0.05349 0.17272 0.13739 31 1PZ -0.00201 0.00025 -0.00458 0.00013 -0.01485 32 11 C 1S 0.05346 0.06414 0.03846 0.12332 -0.16951 33 1PX 0.15083 0.03513 -0.01907 0.07464 -0.26134 34 1PY -0.01196 0.01996 -0.05293 -0.17333 0.14268 35 1PZ 0.00090 -0.00163 -0.00367 0.00157 -0.01550 36 12 H 1S -0.00816 0.03547 -0.13307 0.06674 0.06509 37 13 H 1S -0.16849 0.07544 0.07840 -0.13203 -0.16160 38 14 H 1S -0.05821 -0.11127 0.03987 0.09138 -0.00908 39 15 H 1S 0.14067 -0.01088 -0.10576 -0.11298 -0.05332 40 16 H 1S -0.05575 0.11133 -0.04013 0.09068 0.00643 31 32 33 34 35 V V V V V Eigenvalues -- 0.20150 0.21495 0.21785 0.22063 0.22212 1 1 C 1S -0.13318 0.30388 -0.08862 -0.08008 -0.08980 2 1PX -0.24213 0.04553 0.07152 0.01800 -0.25731 3 1PY 0.07043 -0.11259 0.03618 0.07086 -0.09897 4 1PZ 0.00526 -0.00524 0.00177 0.00224 -0.00234 5 2 C 1S -0.17828 -0.12777 -0.09145 0.24048 -0.24894 6 1PX -0.03644 -0.18290 0.09716 -0.03151 -0.06937 7 1PY 0.10778 -0.07455 0.31055 -0.10866 0.15979 8 1PZ 0.00793 -0.00058 0.00967 -0.00276 0.00697 9 3 C 1S -0.19172 -0.19869 0.12258 -0.12413 -0.00353 10 1PX 0.19992 0.23425 -0.15988 -0.05135 0.04447 11 1PY 0.12667 0.12663 -0.09627 0.14042 0.04845 12 1PZ -0.01724 -0.00685 0.00700 0.00411 -0.00076 13 4 C 1S -0.18995 0.19802 0.12026 -0.12420 0.01234 14 1PX 0.19547 -0.23377 -0.15773 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0.16078 0.31773 0.22182 -0.20275 35 1PZ 0.01167 -0.01838 -0.00465 0.01551 -0.01002 36 12 H 1S 0.24350 -0.02212 0.35366 -0.28317 -0.30123 37 13 H 1S 0.33320 0.30980 0.01478 0.06476 -0.21242 38 14 H 1S 0.05269 -0.07079 -0.25654 -0.19922 0.21683 39 15 H 1S 0.07787 -0.11795 0.15673 0.32805 -0.25444 40 16 H 1S 0.05203 0.06588 -0.25439 -0.20951 -0.21593 36 37 38 39 40 V V V V V Eigenvalues -- 0.22535 0.22716 0.23016 0.23119 0.24259 1 1 C 1S -0.24564 0.05738 -0.06236 0.18510 -0.04284 2 1PX -0.09050 -0.34915 -0.11975 0.01837 0.11923 3 1PY 0.19936 0.17779 -0.07580 -0.14421 -0.00962 4 1PZ 0.00948 0.01037 -0.00210 -0.00747 -0.00113 5 2 C 1S 0.10784 -0.02210 -0.20534 -0.08374 0.10604 6 1PX 0.19859 -0.05436 0.01870 -0.17166 0.01064 7 1PY -0.09397 -0.33458 0.14284 -0.00788 0.08663 8 1PZ -0.00578 -0.01295 0.00401 0.00430 0.00268 9 3 C 1S 0.10217 0.02947 -0.08624 -0.14456 0.00734 10 1PX 0.03257 0.10851 0.09748 0.10408 -0.20874 11 1PY -0.06575 0.05504 -0.23332 0.13976 -0.06847 12 1PZ -0.00423 -0.00239 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1S 0.84366 39 15 H 1S 0.84161 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169518 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937421 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937950 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169335 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138264 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.841746 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853916 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849188 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366514 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366109 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849208 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853814 0.000000 0.000000 0.000000 14 H 0.000000 0.843658 0.000000 0.000000 15 H 0.000000 0.000000 0.841611 0.000000 16 H 0.000000 0.000000 0.000000 0.843599 Mulliken charges: 1 1 C -0.138148 2 C -0.169518 3 C 0.062579 4 C 0.062050 5 C -0.169335 6 C -0.138264 7 H 0.158254 8 H 0.146084 9 H 0.150812 10 C -0.366514 11 C -0.366109 12 H 0.150792 13 H 0.146186 14 H 0.156342 15 H 0.158389 16 H 0.156401 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007935 2 C -0.018706 3 C 0.062579 4 C 0.062050 5 C -0.018542 6 C 0.007923 10 C -0.051859 11 C -0.051379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2427 Y= 0.0020 Z= 0.0060 Tot= 0.2428 N-N= 1.866629648783D+02 E-N=-3.231283612879D+02 KE=-2.480686574765D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086342 -1.081337 2 O -1.009039 -0.999799 3 O -0.986709 -0.982558 4 O -0.899471 -0.888623 5 O -0.832696 -0.832052 6 O -0.763998 -0.752272 7 O -0.716780 -0.712695 8 O -0.625564 -0.604366 9 O -0.601740 -0.555844 10 O -0.589506 -0.589964 11 O -0.524654 -0.506019 12 O -0.520462 -0.476549 13 O -0.503509 -0.506055 14 O -0.489095 -0.472966 15 O -0.483474 -0.467932 16 O -0.445115 -0.422797 17 O -0.423328 -0.419361 18 O -0.396168 -0.399769 19 O -0.394664 -0.394833 20 O -0.315723 -0.337645 21 V -0.024887 -0.290964 22 V 0.042054 -0.252214 23 V 0.042333 -0.247917 24 V 0.098148 -0.215799 25 V 0.143799 -0.196695 26 V 0.146611 -0.192321 27 V 0.157708 -0.207657 28 V 0.171065 -0.177417 29 V 0.192538 -0.180462 30 V 0.200546 -0.189188 31 V 0.201503 -0.206731 32 V 0.214950 -0.188652 33 V 0.217851 -0.200717 34 V 0.220632 -0.217923 35 V 0.222122 -0.214368 36 V 0.225348 -0.214574 37 V 0.227161 -0.182186 38 V 0.230159 -0.198195 39 V 0.231190 -0.221951 40 V 0.242592 -0.220002 Total kinetic energy from orbitals=-2.480686574765D+01 Calling FoFJK, ICntrl= 2127 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 0.000086918 -0.000353427 -0.000078381 2 6 0.000378706 0.000008021 0.000303337 3 6 -0.000646940 -0.000224799 -0.000195817 4 6 -0.000206422 0.000207062 0.000296547 5 6 0.000241787 0.000292104 -0.000147682 6 6 -0.000182225 0.000028540 0.000218333 7 1 -0.000042188 0.000229354 -0.000698348 8 1 -0.000130022 0.000084277 -0.000023485 9 1 -0.000130972 0.000041953 -0.000212846 10 6 0.000418740 -0.000420054 0.001261197 11 6 -0.000865617 0.000748820 -0.000590039 12 1 0.000017942 -0.000202160 0.000032250 13 1 0.000010794 -0.000004014 -0.000063614 14 1 0.000197007 -0.000458686 0.000310473 15 1 0.000623289 -0.000262057 0.000057113 16 1 0.000229204 0.000285066 -0.000469037 ------------------------------------------------------------------- Cartesian Forces: Max 0.001261197 RMS 0.000374719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000515235 RMS 0.000199277 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01042 0.01455 0.01595 0.01774 0.01852 Eigenvalues --- 0.01998 0.02075 0.02182 0.02433 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22408 0.24417 0.24998 Eigenvalues --- 0.25000 0.32890 0.34052 0.34766 0.34817 Eigenvalues --- 0.34931 0.34986 0.35070 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.36624 0.53104 0.54817 Eigenvalues --- 0.56413 0.56447 RFO step: Lambda=-5.02070277D-05 EMin= 1.04200121D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00500623 RMS(Int)= 0.00004821 Iteration 2 RMS(Cart)= 0.00004161 RMS(Int)= 0.00002175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002175 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00016 0.00000 -0.00030 -0.00030 2.54494 R2 2.75558 0.00009 0.00000 0.00023 0.00023 2.75581 R3 2.05787 -0.00012 0.00000 -0.00033 -0.00033 2.05754 R4 2.78429 0.00006 0.00000 0.00017 0.00017 2.78446 R5 2.05974 -0.00001 0.00000 -0.00004 -0.00004 2.05970 R6 2.81016 0.00019 0.00000 0.00057 0.00057 2.81073 R7 2.53898 -0.00044 0.00000 -0.00079 -0.00079 2.53819 R8 2.78389 0.00020 0.00000 0.00058 0.00058 2.78447 R9 2.53869 -0.00004 0.00000 -0.00007 -0.00007 2.53861 R10 2.54506 0.00003 0.00000 0.00005 0.00005 2.54511 R11 2.06057 -0.00019 0.00000 -0.00055 -0.00055 2.06002 R12 2.05697 0.00004 0.00000 0.00012 0.00012 2.05709 R13 2.04142 -0.00021 0.00000 -0.00058 -0.00058 2.04084 R14 2.04142 -0.00038 0.00000 -0.00107 -0.00107 2.04036 R15 2.04175 -0.00042 0.00000 -0.00117 -0.00117 2.04058 R16 2.04219 -0.00047 0.00000 -0.00130 -0.00130 2.04089 A1 2.10725 -0.00012 0.00000 -0.00064 -0.00064 2.10662 A2 2.12892 0.00005 0.00000 0.00024 0.00024 2.12916 A3 2.04701 0.00007 0.00000 0.00040 0.00040 2.04740 A4 2.13112 0.00006 0.00000 0.00022 0.00021 2.13133 A5 2.12111 -0.00004 0.00000 -0.00013 -0.00015 2.12096 A6 2.03088 -0.00001 0.00000 0.00002 0.00001 2.03088 A7 2.04343 0.00011 0.00000 0.00043 0.00044 2.04387 A8 2.09715 -0.00004 0.00000 -0.00015 -0.00015 2.09700 A9 2.14259 -0.00007 0.00000 -0.00029 -0.00029 2.14230 A10 2.04468 -0.00016 0.00000 -0.00057 -0.00057 2.04410 A11 2.14225 -0.00002 0.00000 -0.00007 -0.00008 2.14218 A12 2.09621 0.00017 0.00000 0.00069 0.00069 2.09689 A13 2.13186 -0.00008 0.00000 -0.00032 -0.00032 2.13154 A14 2.03023 0.00009 0.00000 0.00048 0.00048 2.03071 A15 2.12107 -0.00001 0.00000 -0.00015 -0.00015 2.12092 A16 2.10495 0.00019 0.00000 0.00084 0.00084 2.10579 A17 2.04828 -0.00012 0.00000 -0.00054 -0.00054 2.04774 A18 2.12995 -0.00008 0.00000 -0.00030 -0.00030 2.12965 A19 2.16168 -0.00025 0.00000 -0.00147 -0.00155 2.16012 A20 2.15603 -0.00025 0.00000 -0.00147 -0.00155 2.15448 A21 1.96534 0.00051 0.00000 0.00332 0.00324 1.96857 A22 2.15347 0.00005 0.00000 0.00037 0.00030 2.15377 A23 2.16189 -0.00032 0.00000 -0.00191 -0.00198 2.15991 A24 1.96771 0.00028 0.00000 0.00185 0.00178 1.96948 D1 -0.00751 0.00007 0.00000 0.00347 0.00347 -0.00405 D2 -3.13489 -0.00012 0.00000 -0.00636 -0.00636 -3.14125 D3 3.13107 0.00012 0.00000 0.00628 0.00628 3.13736 D4 0.00370 -0.00007 0.00000 -0.00354 -0.00354 0.00016 D5 -0.02284 -0.00003 0.00000 -0.00218 -0.00217 -0.02502 D6 3.11767 0.00000 0.00000 -0.00069 -0.00069 3.11698 D7 3.12162 -0.00008 0.00000 -0.00487 -0.00487 3.11676 D8 -0.02106 -0.00005 0.00000 -0.00338 -0.00338 -0.02444 D9 0.06283 -0.00005 0.00000 -0.00217 -0.00217 0.06066 D10 -3.07481 -0.00003 0.00000 -0.00087 -0.00087 -3.07567 D11 -3.09228 0.00013 0.00000 0.00717 0.00717 -3.08511 D12 0.05326 0.00015 0.00000 0.00848 0.00848 0.06174 D13 -0.08671 0.00000 0.00000 -0.00031 -0.00031 -0.08701 D14 3.04432 0.00008 0.00000 0.00464 0.00464 3.04896 D15 3.05082 -0.00002 0.00000 -0.00165 -0.00165 3.04917 D16 -0.10133 0.00006 0.00000 0.00330 0.00330 -0.09804 D17 3.11519 0.00049 0.00000 0.01703 0.01703 3.13221 D18 -0.00659 -0.00023 0.00000 -0.00825 -0.00825 -0.01484 D19 -0.02222 0.00052 0.00000 0.01841 0.01841 -0.00381 D20 3.13919 -0.00020 0.00000 -0.00687 -0.00687 3.13232 D21 0.06166 0.00003 0.00000 0.00152 0.00152 0.06318 D22 -3.08709 0.00004 0.00000 0.00229 0.00229 -3.08480 D23 -3.06967 -0.00004 0.00000 -0.00328 -0.00329 -3.07295 D24 0.06478 -0.00003 0.00000 -0.00252 -0.00252 0.06225 D25 -3.13250 -0.00037 0.00000 -0.01433 -0.01433 3.13635 D26 -0.00867 0.00029 0.00000 0.00917 0.00917 0.00050 D27 -0.00177 -0.00030 0.00000 -0.00925 -0.00924 -0.01102 D28 3.12206 0.00037 0.00000 0.01425 0.01425 3.13631 D29 -0.00625 -0.00003 0.00000 -0.00040 -0.00040 -0.00665 D30 3.13648 -0.00006 0.00000 -0.00196 -0.00196 3.13452 D31 -3.14032 -0.00003 0.00000 -0.00120 -0.00120 -3.14152 D32 0.00241 -0.00007 0.00000 -0.00276 -0.00276 -0.00035 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.024241 0.001800 NO RMS Displacement 0.005009 0.001200 NO Predicted change in Energy=-2.515077D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.721231 -1.208712 -0.545926 2 6 0 1.628883 -1.548381 0.164755 3 6 0 0.827283 -0.550151 0.894205 4 6 0 1.227236 0.875354 0.751872 5 6 0 2.455190 1.155274 -0.012924 6 6 0 3.155249 0.181248 -0.625373 7 1 0 -0.830809 -0.261753 2.217227 8 1 0 3.314332 -1.948565 -1.081032 9 1 0 1.292729 -2.582912 0.233480 10 6 0 -0.210259 -0.941409 1.652151 11 6 0 0.516787 1.885495 1.280584 12 1 0 2.766687 2.198732 -0.063112 13 1 0 4.058669 0.390872 -1.195344 14 1 0 0.799606 2.923497 1.187872 15 1 0 -0.392685 1.747680 1.846497 16 1 0 -0.515475 -1.971769 1.756911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346724 0.000000 3 C 2.468748 1.473473 0.000000 4 C 2.873957 2.525969 1.487375 0.000000 5 C 2.437888 2.832685 2.526151 1.473479 0.000000 6 C 1.458311 2.438383 2.874628 2.468972 1.346812 7 H 4.598775 3.452266 2.140755 2.770528 4.216554 8 H 1.088803 2.133746 3.470236 3.961064 3.393052 9 H 2.129910 1.089944 2.187536 3.497517 3.922508 10 C 3.673775 2.441967 1.343152 2.485462 3.777985 11 C 4.215427 3.778006 2.485571 1.343375 2.442087 12 H 3.441780 3.922675 3.497728 2.187565 1.090116 13 H 2.183839 3.393292 3.961514 3.470359 2.133911 14 H 4.875843 4.661776 3.486149 2.137253 2.703605 15 H 4.915324 4.216516 2.770417 2.140864 3.452359 16 H 4.044945 2.704161 2.137349 3.486152 4.662142 6 7 8 9 10 6 C 0.000000 7 H 4.915820 0.000000 8 H 2.183812 5.559321 0.000000 9 H 3.441975 3.719200 2.493435 0.000000 10 C 4.215936 1.079966 4.572461 2.639343 0.000000 11 C 3.674045 2.702589 5.301274 4.654586 2.942455 12 H 2.130108 4.918934 4.305363 5.012449 4.654548 13 H 1.088567 5.998213 2.457655 4.305271 5.301599 14 H 4.044359 3.723391 5.933697 5.610221 4.021552 15 H 4.599096 2.089788 5.997885 4.918991 2.702268 16 H 4.876984 1.798745 4.766748 2.442118 1.079710 11 12 13 14 15 11 C 0.000000 12 H 2.639259 0.000000 13 H 4.572641 2.493898 0.000000 14 H 1.079829 2.441240 4.766068 0.000000 15 H 1.079995 3.719097 5.559521 1.799413 0.000000 16 H 4.021310 5.610540 5.934701 5.100674 3.722554 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847672 -0.728841 -0.032585 2 6 0 0.689415 -1.415780 -0.047535 3 6 0 -0.620749 -0.743583 0.004838 4 6 0 -0.620177 0.743763 -0.004432 5 6 0 0.690313 1.415262 0.048911 6 6 0 1.848477 0.728040 0.031972 7 1 0 -2.738380 -1.038162 0.112975 8 1 0 2.814774 -1.227827 -0.067464 9 1 0 0.673185 -2.504558 -0.095250 10 6 0 -1.749408 -1.469300 0.064180 11 6 0 -1.748501 1.470324 -0.064864 12 1 0 0.674432 2.504206 0.096909 13 1 0 2.815777 1.226258 0.064942 14 1 0 -1.760834 2.550079 -0.067496 15 1 0 -2.737833 1.039619 -0.110727 16 1 0 -1.763383 -2.548920 0.063201 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2160688 2.3559964 1.3616043 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6713245694 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 -0.000006 -0.000661 Ang= 0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872963468964E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 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 0.000068311 -0.000084237 -0.000129436 2 6 -0.000041783 0.000058503 -0.000057870 3 6 0.000146036 0.000035536 -0.000261796 4 6 0.000203313 -0.000000836 0.000202691 5 6 -0.000048207 0.000044404 -0.000190917 6 6 -0.000100896 0.000022445 0.000139163 7 1 0.000162782 0.000105158 0.000035040 8 1 -0.000005161 0.000039248 0.000034996 9 1 0.000018451 -0.000013343 0.000047210 10 6 -0.000784897 -0.000202257 -0.000073416 11 6 0.000198083 0.000307735 0.000546229 12 1 -0.000024928 -0.000068839 -0.000001220 13 1 0.000051993 -0.000003531 0.000011680 14 1 -0.000087391 -0.000138129 -0.000216124 15 1 -0.000064486 -0.000098823 -0.000224652 16 1 0.000308780 -0.000003034 0.000138423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000784897 RMS 0.000187134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000327667 RMS 0.000090648 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.71D-05 DEPred=-2.52D-05 R= 6.79D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 5.0454D-01 1.2372D-01 Trust test= 6.79D-01 RLast= 4.12D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01042 0.01438 0.01623 0.01721 0.01852 Eigenvalues --- 0.02011 0.02072 0.02186 0.02435 0.02648 Eigenvalues --- 0.02836 0.02837 0.04385 0.15137 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16013 0.21892 0.22413 0.24380 0.24997 Eigenvalues --- 0.25000 0.32809 0.34061 0.34667 0.34817 Eigenvalues --- 0.34905 0.34982 0.35072 0.35454 0.35931 Eigenvalues --- 0.35957 0.35967 0.36619 0.53125 0.54809 Eigenvalues --- 0.56444 0.56957 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.02684794D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.75682 0.24318 Iteration 1 RMS(Cart)= 0.00140192 RMS(Int)= 0.00000489 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00000337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54494 0.00003 0.00007 -0.00006 0.00001 2.54495 R2 2.75581 -0.00001 -0.00006 0.00004 -0.00001 2.75579 R3 2.05754 -0.00005 0.00008 -0.00021 -0.00013 2.05741 R4 2.78446 0.00002 -0.00004 0.00011 0.00007 2.78453 R5 2.05970 0.00001 0.00001 0.00001 0.00002 2.05971 R6 2.81073 0.00008 -0.00014 0.00039 0.00025 2.81099 R7 2.53819 0.00033 0.00019 0.00018 0.00037 2.53856 R8 2.78447 -0.00002 -0.00014 0.00015 0.00001 2.78448 R9 2.53861 0.00007 0.00002 0.00007 0.00009 2.53870 R10 2.54511 -0.00006 -0.00001 -0.00007 -0.00008 2.54502 R11 2.06002 -0.00007 0.00013 -0.00034 -0.00021 2.05981 R12 2.05709 0.00004 -0.00003 0.00012 0.00009 2.05718 R13 2.04084 -0.00001 0.00014 -0.00021 -0.00007 2.04077 R14 2.04036 -0.00007 0.00026 -0.00051 -0.00025 2.04011 R15 2.04058 -0.00014 0.00028 -0.00068 -0.00039 2.04019 R16 2.04089 -0.00005 0.00032 -0.00054 -0.00022 2.04067 A1 2.10662 -0.00006 0.00015 -0.00041 -0.00026 2.10636 A2 2.12916 0.00004 -0.00006 0.00025 0.00019 2.12936 A3 2.04740 0.00002 -0.00010 0.00016 0.00007 2.04747 A4 2.13133 0.00002 -0.00005 0.00020 0.00015 2.13148 A5 2.12096 0.00000 0.00004 -0.00007 -0.00004 2.12093 A6 2.03088 -0.00002 0.00000 -0.00012 -0.00011 2.03077 A7 2.04387 -0.00001 -0.00011 0.00018 0.00008 2.04395 A8 2.09700 0.00000 0.00004 -0.00010 -0.00006 2.09694 A9 2.14230 0.00001 0.00007 -0.00010 -0.00003 2.14227 A10 2.04410 -0.00003 0.00014 -0.00022 -0.00008 2.04402 A11 2.14218 0.00002 0.00002 0.00001 0.00002 2.14220 A12 2.09689 0.00000 -0.00017 0.00021 0.00004 2.09694 A13 2.13154 0.00001 0.00008 -0.00005 0.00003 2.13157 A14 2.03071 -0.00001 -0.00012 0.00013 0.00001 2.03072 A15 2.12092 -0.00001 0.00004 -0.00007 -0.00003 2.12088 A16 2.10579 0.00006 -0.00020 0.00048 0.00028 2.10607 A17 2.04774 -0.00004 0.00013 -0.00031 -0.00018 2.04756 A18 2.12965 -0.00003 0.00007 -0.00017 -0.00010 2.12955 A19 2.16012 -0.00012 0.00038 -0.00109 -0.00070 2.15943 A20 2.15448 -0.00009 0.00038 -0.00095 -0.00056 2.15392 A21 1.96857 0.00021 -0.00079 0.00204 0.00127 1.96984 A22 2.15377 -0.00003 -0.00007 -0.00004 -0.00010 2.15367 A23 2.15991 -0.00011 0.00048 -0.00119 -0.00070 2.15922 A24 1.96948 0.00014 -0.00043 0.00123 0.00081 1.97029 D1 -0.00405 -0.00001 -0.00084 0.00096 0.00011 -0.00393 D2 -3.14125 0.00003 0.00155 -0.00103 0.00051 -3.14073 D3 3.13736 -0.00003 -0.00153 0.00123 -0.00030 3.13706 D4 0.00016 0.00001 0.00086 -0.00076 0.00010 0.00026 D5 -0.02502 -0.00001 0.00053 -0.00077 -0.00024 -0.02526 D6 3.11698 -0.00001 0.00017 -0.00033 -0.00016 3.11681 D7 3.11676 0.00001 0.00118 -0.00103 0.00015 3.11691 D8 -0.02444 0.00001 0.00082 -0.00059 0.00023 -0.02421 D9 0.06066 -0.00002 0.00053 -0.00197 -0.00144 0.05922 D10 -3.07567 0.00003 0.00021 0.00108 0.00129 -3.07438 D11 -3.08511 -0.00005 -0.00174 -0.00008 -0.00182 -3.08693 D12 0.06174 0.00000 -0.00206 0.00297 0.00091 0.06265 D13 -0.08701 0.00006 0.00007 0.00270 0.00277 -0.08424 D14 3.04896 -0.00001 -0.00113 0.00127 0.00014 3.04910 D15 3.04917 0.00000 0.00040 -0.00044 -0.00003 3.04914 D16 -0.09804 -0.00007 -0.00080 -0.00187 -0.00267 -0.10070 D17 3.13221 -0.00013 -0.00414 0.00167 -0.00247 3.12975 D18 -0.01484 0.00022 0.00201 0.00261 0.00462 -0.01022 D19 -0.00381 -0.00007 -0.00448 0.00490 0.00042 -0.00339 D20 3.13232 0.00028 0.00167 0.00584 0.00751 3.13983 D21 0.06318 -0.00007 -0.00037 -0.00267 -0.00304 0.06014 D22 -3.08480 -0.00003 -0.00056 -0.00079 -0.00135 -3.08615 D23 -3.07295 -0.00001 0.00080 -0.00128 -0.00048 -3.07343 D24 0.06225 0.00004 0.00061 0.00060 0.00122 0.06347 D25 3.13635 0.00022 0.00348 0.00178 0.00526 -3.14157 D26 0.00050 -0.00015 -0.00223 -0.00026 -0.00249 -0.00199 D27 -0.01102 0.00015 0.00225 0.00030 0.00255 -0.00847 D28 3.13631 -0.00022 -0.00347 -0.00173 -0.00520 3.13111 D29 -0.00665 0.00005 0.00010 0.00167 0.00177 -0.00488 D30 3.13452 0.00005 0.00048 0.00121 0.00169 3.13621 D31 -3.14152 0.00000 0.00029 -0.00031 -0.00002 -3.14154 D32 -0.00035 0.00001 0.00067 -0.00076 -0.00009 -0.00045 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.005150 0.001800 NO RMS Displacement 0.001402 0.001200 NO Predicted change in Energy=-4.230333D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720885 -1.208742 -0.546386 2 6 0 1.628022 -1.548173 0.163626 3 6 0 0.826260 -0.549952 0.892986 4 6 0 1.227774 0.875479 0.752921 5 6 0 2.455221 1.155295 -0.012736 6 6 0 3.155268 0.181149 -0.624913 7 1 0 -0.829904 -0.261534 2.218017 8 1 0 3.314237 -1.948526 -1.081170 9 1 0 1.291671 -2.582661 0.232187 10 6 0 -0.211030 -0.941455 1.651496 11 6 0 0.517520 1.885699 1.281858 12 1 0 2.767231 2.198509 -0.062418 13 1 0 4.059190 0.390642 -1.194225 14 1 0 0.798971 2.923638 1.186737 15 1 0 -0.393911 1.747499 1.844288 16 1 0 -0.512750 -1.972366 1.759576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346730 0.000000 3 C 2.468887 1.473510 0.000000 4 C 2.874292 2.526174 1.487509 0.000000 5 C 2.438038 2.832684 2.526205 1.473484 0.000000 6 C 1.458304 2.438201 2.874509 2.468958 1.346769 7 H 4.598612 3.452154 2.140508 2.770080 4.216125 8 H 1.088733 2.133804 3.470350 3.961340 3.393105 9 H 2.129903 1.089954 2.187503 3.497710 3.922519 10 C 3.673997 2.442125 1.343347 2.485727 3.778217 11 C 4.215787 3.778245 2.485747 1.343421 2.442161 12 H 3.441763 3.922565 3.497743 2.187491 1.090006 13 H 2.183755 3.393132 3.961440 3.470355 2.133853 14 H 4.875862 4.661671 3.486096 2.137060 2.703505 15 H 4.914940 4.215957 2.769851 2.140412 3.452072 16 H 4.044376 2.703683 2.137098 3.486114 4.661781 6 7 8 9 10 6 C 0.000000 7 H 4.915263 0.000000 8 H 2.183794 5.559180 0.000000 9 H 3.441839 3.719171 2.493553 0.000000 10 C 4.215950 1.079928 4.572653 2.639338 0.000000 11 C 3.674096 2.702324 5.301586 4.654822 2.942825 12 H 2.129956 4.918493 4.305225 5.012351 4.654773 13 H 1.088614 5.997664 2.457528 4.305154 5.301641 14 H 4.044188 3.723183 5.933628 5.610103 4.021822 15 H 4.598595 2.089492 5.997438 4.918368 2.702053 16 H 4.876245 1.799361 4.766155 2.441580 1.079580 11 12 13 14 15 11 C 0.000000 12 H 2.639343 0.000000 13 H 4.572704 2.493698 0.000000 14 H 1.079620 2.441362 4.765929 0.000000 15 H 1.079876 3.719107 5.559113 1.799623 0.000000 16 H 4.021733 5.610181 5.933918 5.100942 3.722727 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.847936 -0.728562 -0.032571 2 6 0 0.689742 -1.415604 -0.048148 3 6 0 -0.620639 -0.743702 0.003663 4 6 0 -0.620443 0.743789 -0.003534 5 6 0 0.690029 1.415428 0.048609 6 6 0 1.848206 0.728298 0.032289 7 1 0 -2.737874 -1.038313 0.114528 8 1 0 2.815136 -1.227256 -0.066754 9 1 0 0.673672 -2.504405 -0.095617 10 6 0 -1.749209 -1.469846 0.063883 11 6 0 -1.748916 1.470195 -0.064087 12 1 0 0.674092 2.504250 0.096836 13 1 0 2.815448 1.226688 0.065934 14 1 0 -1.761141 2.549730 -0.069956 15 1 0 -2.737578 1.038672 -0.113752 16 1 0 -1.761995 -2.549342 0.068151 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2157573 2.3559405 1.3615361 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6702087514 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000101 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872918406386E-01 A.U. after 11 cycles NFock= 10 Conv=0.39D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 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 0.000037351 -0.000034413 -0.000047864 2 6 -0.000092139 0.000061921 -0.000064759 3 6 0.000201953 0.000029090 0.000026271 4 6 -0.000011728 -0.000055984 -0.000097024 5 6 0.000032860 -0.000010435 0.000052995 6 6 -0.000047594 0.000003237 0.000039803 7 1 0.000033752 0.000067876 -0.000040230 8 1 -0.000000926 0.000018411 0.000017178 9 1 0.000006447 -0.000010408 0.000026791 10 6 -0.000241149 -0.000099841 0.000086876 11 6 -0.000009777 0.000154326 0.000072473 12 1 -0.000028076 -0.000007614 -0.000025891 13 1 0.000025352 0.000002879 -0.000008225 14 1 0.000026263 -0.000054894 -0.000022496 15 1 -0.000018952 -0.000058606 -0.000002488 16 1 0.000086363 -0.000005544 -0.000013411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000241149 RMS 0.000067061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123156 RMS 0.000029087 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.51D-06 DEPred=-4.23D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 5.0454D-01 4.2199D-02 Trust test= 1.07D+00 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.01039 0.01432 0.01632 0.01851 0.01926 Eigenvalues --- 0.02015 0.02065 0.02177 0.02382 0.02453 Eigenvalues --- 0.02837 0.02839 0.04403 0.13621 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16013 0.21832 0.22408 0.24380 0.24997 Eigenvalues --- 0.25001 0.33002 0.34062 0.34558 0.34817 Eigenvalues --- 0.34880 0.34974 0.35082 0.35438 0.35951 Eigenvalues --- 0.35956 0.35965 0.36635 0.53108 0.54812 Eigenvalues --- 0.56250 0.56468 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.76843614D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.09322 -0.08153 -0.01169 Iteration 1 RMS(Cart)= 0.00051962 RMS(Int)= 0.00000048 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00000 0.00004 0.00004 2.54499 R2 2.75579 -0.00001 0.00000 0.00000 0.00000 2.75579 R3 2.05741 -0.00002 -0.00002 -0.00008 -0.00009 2.05732 R4 2.78453 -0.00003 0.00001 -0.00010 -0.00009 2.78444 R5 2.05971 0.00001 0.00000 0.00003 0.00003 2.05975 R6 2.81099 -0.00003 0.00003 -0.00009 -0.00006 2.81092 R7 2.53856 0.00012 0.00003 0.00024 0.00026 2.53882 R8 2.78448 -0.00003 0.00001 -0.00009 -0.00008 2.78440 R9 2.53870 0.00005 0.00001 0.00010 0.00011 2.53881 R10 2.54502 -0.00002 -0.00001 -0.00003 -0.00004 2.54499 R11 2.05981 -0.00001 -0.00003 -0.00006 -0.00008 2.05973 R12 2.05718 0.00003 0.00001 0.00009 0.00010 2.05728 R13 2.04077 0.00000 -0.00001 0.00000 -0.00002 2.04075 R14 2.04011 -0.00002 -0.00004 -0.00008 -0.00012 2.03999 R15 2.04019 -0.00004 -0.00005 -0.00016 -0.00021 2.03998 R16 2.04067 0.00002 -0.00004 0.00005 0.00001 2.04068 A1 2.10636 -0.00003 -0.00003 -0.00015 -0.00018 2.10618 A2 2.12936 0.00002 0.00002 0.00013 0.00015 2.12950 A3 2.04747 0.00001 0.00001 0.00002 0.00003 2.04750 A4 2.13148 0.00001 0.00002 0.00005 0.00006 2.13154 A5 2.12093 0.00000 -0.00001 0.00003 0.00002 2.12095 A6 2.03077 -0.00001 -0.00001 -0.00008 -0.00009 2.03068 A7 2.04395 0.00000 0.00001 0.00000 0.00002 2.04396 A8 2.09694 0.00000 -0.00001 0.00002 0.00001 2.09695 A9 2.14227 -0.00001 -0.00001 -0.00001 -0.00002 2.14225 A10 2.04402 0.00000 -0.00001 -0.00004 -0.00006 2.04396 A11 2.14220 0.00000 0.00000 0.00002 0.00002 2.14222 A12 2.09694 0.00000 0.00001 0.00003 0.00004 2.09698 A13 2.13157 0.00000 0.00000 -0.00001 -0.00002 2.13155 A14 2.03072 -0.00001 0.00001 -0.00003 -0.00002 2.03070 A15 2.12088 0.00000 0.00000 0.00004 0.00004 2.12092 A16 2.10607 0.00001 0.00004 0.00007 0.00011 2.10618 A17 2.04756 -0.00001 -0.00002 -0.00005 -0.00007 2.04749 A18 2.12955 0.00000 -0.00001 -0.00003 -0.00004 2.12951 A19 2.15943 -0.00006 -0.00008 -0.00048 -0.00057 2.15886 A20 2.15392 -0.00004 -0.00007 -0.00033 -0.00040 2.15351 A21 1.96984 0.00011 0.00016 0.00081 0.00097 1.97081 A22 2.15367 -0.00003 -0.00001 -0.00018 -0.00019 2.15349 A23 2.15922 -0.00005 -0.00009 -0.00035 -0.00044 2.15877 A24 1.97029 0.00007 0.00010 0.00053 0.00063 1.97092 D1 -0.00393 -0.00001 0.00005 -0.00052 -0.00046 -0.00440 D2 -3.14073 0.00002 -0.00003 0.00074 0.00071 -3.14002 D3 3.13706 -0.00002 0.00005 -0.00086 -0.00081 3.13624 D4 0.00026 0.00001 -0.00003 0.00040 0.00036 0.00062 D5 -0.02526 0.00000 -0.00005 -0.00025 -0.00030 -0.02555 D6 3.11681 0.00000 -0.00002 0.00005 0.00003 3.11684 D7 3.11691 0.00000 -0.00004 0.00008 0.00004 3.11695 D8 -0.02421 0.00001 -0.00002 0.00038 0.00036 -0.02385 D9 0.05922 0.00002 -0.00016 0.00124 0.00108 0.06030 D10 -3.07438 0.00000 0.00011 -0.00018 -0.00007 -3.07446 D11 -3.08693 0.00000 -0.00009 0.00004 -0.00004 -3.08697 D12 0.06265 -0.00002 0.00018 -0.00138 -0.00119 0.06146 D13 -0.08424 -0.00002 0.00026 -0.00120 -0.00094 -0.08518 D14 3.04910 0.00000 0.00007 0.00007 0.00014 3.04925 D15 3.04914 0.00000 -0.00002 0.00026 0.00024 3.04938 D16 -0.10070 0.00002 -0.00021 0.00153 0.00132 -0.09938 D17 3.12975 0.00003 -0.00003 0.00159 0.00156 3.13131 D18 -0.01022 0.00005 0.00033 0.00216 0.00250 -0.00773 D19 -0.00339 0.00000 0.00025 0.00009 0.00034 -0.00305 D20 3.13983 0.00002 0.00062 0.00066 0.00128 3.14111 D21 0.06014 0.00001 -0.00027 0.00052 0.00025 0.06039 D22 -3.08615 -0.00001 -0.00010 -0.00026 -0.00036 -3.08651 D23 -3.07343 -0.00001 -0.00008 -0.00072 -0.00080 -3.07423 D24 0.06347 -0.00002 0.00008 -0.00150 -0.00141 0.06206 D25 -3.14157 -0.00001 0.00032 -0.00073 -0.00041 3.14121 D26 -0.00199 -0.00002 -0.00012 -0.00081 -0.00093 -0.00292 D27 -0.00847 0.00001 0.00013 0.00058 0.00071 -0.00776 D28 3.13111 0.00000 -0.00032 0.00050 0.00018 3.13129 D29 -0.00488 0.00000 0.00016 0.00023 0.00039 -0.00449 D30 3.13621 0.00000 0.00013 -0.00009 0.00005 3.13626 D31 -3.14154 0.00002 -0.00002 0.00104 0.00103 -3.14051 D32 -0.00045 0.00002 -0.00004 0.00073 0.00069 0.00024 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.002119 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-3.654771D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720801 -1.208785 -0.546542 2 6 0 1.627730 -1.548062 0.163267 3 6 0 0.826376 -0.549925 0.893094 4 6 0 1.227604 0.875519 0.752697 5 6 0 2.455141 1.155281 -0.012757 6 6 0 3.155305 0.181088 -0.624679 7 1 0 -0.830412 -0.260928 2.216896 8 1 0 3.314328 -1.948531 -1.081084 9 1 0 1.291488 -2.582578 0.232204 10 6 0 -0.211278 -0.941418 1.651357 11 6 0 0.517655 1.885724 1.282217 12 1 0 2.766765 2.198538 -0.062987 13 1 0 4.059384 0.390575 -1.193843 14 1 0 0.799258 2.923503 1.187060 15 1 0 -0.393720 1.747030 1.844625 16 1 0 -0.511770 -1.972529 1.760320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874366 2.526118 1.487476 0.000000 5 C 2.438095 2.832606 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.598492 3.452038 2.140307 2.769624 4.215668 8 H 1.088685 2.133869 3.470357 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497631 3.922459 10 C 3.674143 2.442208 1.343486 2.485805 3.778255 11 C 4.215945 3.778254 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497607 2.187405 1.089963 13 H 2.183748 3.393081 3.961336 3.470326 2.133854 14 H 4.875808 4.661481 3.485951 2.136911 2.703353 15 H 4.914749 4.215550 2.769486 2.140217 3.451962 16 H 4.044061 2.703371 2.136941 3.485986 4.661497 6 7 8 9 10 6 C 0.000000 7 H 4.914861 0.000000 8 H 2.183775 5.559095 0.000000 9 H 3.441789 3.719074 2.493716 0.000000 10 C 4.215951 1.079920 4.572790 2.639262 0.000000 11 C 3.674131 2.701670 5.301706 4.654790 2.942845 12 H 2.129922 4.917979 4.305175 5.012250 4.654787 13 H 1.088665 5.997307 2.457487 4.305171 5.301690 14 H 4.044032 3.722497 5.933529 5.609899 4.021736 15 H 4.598393 2.088345 5.997213 4.917859 2.701554 16 H 4.875831 1.799880 4.765834 2.441114 1.079518 11 12 13 14 15 11 C 0.000000 12 H 2.639304 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079509 2.441163 4.765799 0.000000 15 H 1.079881 3.719074 5.558992 1.799910 0.000000 16 H 4.021742 5.609906 5.933531 5.100838 3.722387 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848071 -0.728445 -0.032610 2 6 0 0.689853 -1.415483 -0.048449 3 6 0 -0.620517 -0.743709 0.003910 4 6 0 -0.620492 0.743747 -0.003841 5 6 0 0.689887 1.415463 0.048490 6 6 0 1.848085 0.728402 0.032523 7 1 0 -2.737667 -1.038008 0.113357 8 1 0 2.815304 -1.226992 -0.066445 9 1 0 0.673760 -2.504320 -0.095459 10 6 0 -1.749166 -1.470017 0.063761 11 6 0 -1.749122 1.470061 -0.063817 12 1 0 0.673852 2.504274 0.095959 13 1 0 2.815319 1.226905 0.066354 14 1 0 -1.761263 2.549486 -0.069701 15 1 0 -2.737553 1.037989 -0.113407 16 1 0 -1.761352 -2.549451 0.069552 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158829 2.3559154 1.3615466 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6716021051 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000044 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. 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) = 0.872914657184E-01 A.U. after 9 cycles NFock= 8 Conv=0.82D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 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 0.000014528 -0.000010197 0.000012527 2 6 0.000010339 0.000007127 0.000033603 3 6 -0.000010069 0.000013528 -0.000027675 4 6 0.000008868 -0.000031620 0.000012233 5 6 -0.000006214 0.000000344 0.000001188 6 6 -0.000009923 -0.000003414 -0.000023797 7 1 0.000008579 0.000020517 -0.000009687 8 1 -0.000008963 0.000005127 -0.000007387 9 1 -0.000006109 -0.000003880 -0.000009586 10 6 -0.000016507 -0.000020848 0.000026588 11 6 -0.000005080 0.000034100 -0.000003663 12 1 -0.000000237 0.000010813 -0.000004541 13 1 0.000010955 0.000000414 0.000006166 14 1 0.000015556 -0.000001243 -0.000003463 15 1 -0.000017665 -0.000016809 0.000013993 16 1 0.000011941 -0.000003961 -0.000016499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034100 RMS 0.000014460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029728 RMS 0.000007784 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.75D-07 DEPred=-3.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 5.09D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00988 0.01413 0.01611 0.01842 0.01997 Eigenvalues --- 0.02054 0.02063 0.02301 0.02460 0.02545 Eigenvalues --- 0.02837 0.02851 0.04329 0.11979 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16006 Eigenvalues --- 0.16017 0.21892 0.22404 0.24395 0.25000 Eigenvalues --- 0.25013 0.33008 0.34061 0.34699 0.34820 Eigenvalues --- 0.34848 0.34967 0.35102 0.35610 0.35952 Eigenvalues --- 0.35961 0.36006 0.36649 0.53142 0.54826 Eigenvalues --- 0.55957 0.56704 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.44450269D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99371 0.06516 -0.03434 -0.02453 Iteration 1 RMS(Cart)= 0.00034445 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00002 0.00001 2.54500 R2 2.75579 0.00000 0.00000 0.00000 0.00001 2.75580 R3 2.05732 0.00000 -0.00002 -0.00001 -0.00003 2.05729 R4 2.78444 -0.00001 0.00001 -0.00004 -0.00003 2.78441 R5 2.05975 0.00000 0.00000 0.00002 0.00002 2.05976 R6 2.81092 -0.00001 0.00003 -0.00006 -0.00003 2.81089 R7 2.53882 0.00000 0.00000 0.00003 0.00003 2.53885 R8 2.78440 0.00001 0.00002 -0.00001 0.00001 2.78441 R9 2.53881 0.00002 0.00000 0.00004 0.00004 2.53885 R10 2.54499 0.00001 0.00000 0.00002 0.00001 2.54500 R11 2.05973 0.00001 -0.00003 0.00004 0.00002 2.05975 R12 2.05728 0.00001 0.00001 0.00002 0.00003 2.05731 R13 2.04075 0.00000 -0.00002 0.00002 0.00000 2.04076 R14 2.03999 0.00000 -0.00004 0.00002 -0.00002 2.03997 R15 2.03998 0.00000 -0.00005 0.00003 -0.00002 2.03995 R16 2.04068 0.00002 -0.00005 0.00010 0.00006 2.04074 A1 2.10618 0.00000 -0.00003 0.00000 -0.00003 2.10615 A2 2.12950 0.00000 0.00002 0.00001 0.00002 2.12952 A3 2.04750 0.00000 0.00001 -0.00001 0.00000 2.04751 A4 2.13154 0.00000 0.00001 0.00001 0.00003 2.13157 A5 2.12095 0.00000 -0.00001 -0.00001 -0.00002 2.12093 A6 2.03068 0.00000 -0.00001 0.00000 -0.00001 2.03067 A7 2.04396 0.00000 0.00002 0.00001 0.00002 2.04399 A8 2.09695 0.00000 -0.00001 -0.00001 -0.00002 2.09693 A9 2.14225 0.00000 -0.00001 0.00000 0.00000 2.14224 A10 2.04396 0.00000 -0.00002 0.00003 0.00001 2.04397 A11 2.14222 0.00000 0.00000 0.00002 0.00001 2.14224 A12 2.09698 -0.00001 0.00002 -0.00004 -0.00002 2.09696 A13 2.13155 0.00000 -0.00001 0.00001 0.00000 2.13156 A14 2.03070 0.00000 0.00001 -0.00002 -0.00001 2.03069 A15 2.12092 0.00000 -0.00001 0.00001 0.00000 2.12092 A16 2.10618 0.00000 0.00004 -0.00003 0.00001 2.10619 A17 2.04749 0.00000 -0.00002 0.00002 0.00000 2.04749 A18 2.12951 0.00000 -0.00001 0.00001 -0.00001 2.12951 A19 2.15886 -0.00002 -0.00008 -0.00011 -0.00019 2.15867 A20 2.15351 -0.00001 -0.00007 -0.00006 -0.00013 2.15339 A21 1.97081 0.00003 0.00015 0.00017 0.00032 1.97112 A22 2.15349 -0.00001 0.00000 -0.00009 -0.00009 2.15340 A23 2.15877 -0.00001 -0.00009 -0.00003 -0.00012 2.15866 A24 1.97092 0.00002 0.00009 0.00012 0.00020 1.97113 D1 -0.00440 0.00000 0.00009 -0.00010 0.00000 -0.00440 D2 -3.14002 -0.00001 -0.00013 -0.00032 -0.00045 -3.14047 D3 3.13624 0.00001 0.00014 0.00028 0.00043 3.13667 D4 0.00062 0.00000 -0.00008 0.00006 -0.00003 0.00059 D5 -0.02555 0.00001 -0.00007 0.00030 0.00024 -0.02531 D6 3.11684 0.00000 -0.00003 -0.00001 -0.00004 3.11680 D7 3.11695 0.00000 -0.00011 -0.00006 -0.00017 3.11678 D8 -0.02385 -0.00001 -0.00007 -0.00037 -0.00044 -0.02429 D9 0.06030 -0.00001 -0.00014 -0.00028 -0.00042 0.05987 D10 -3.07446 0.00000 0.00006 -0.00035 -0.00029 -3.07475 D11 -3.08697 0.00000 0.00007 -0.00006 0.00001 -3.08697 D12 0.06146 0.00001 0.00027 -0.00013 0.00014 0.06160 D13 -0.08518 0.00001 0.00016 0.00045 0.00061 -0.08458 D14 3.04925 0.00001 0.00012 0.00045 0.00057 3.04981 D15 3.04938 0.00001 -0.00004 0.00052 0.00047 3.04985 D16 -0.09938 0.00000 -0.00008 0.00052 0.00043 -0.09895 D17 3.13131 0.00000 0.00026 -0.00007 0.00019 3.13150 D18 -0.00773 -0.00001 0.00005 0.00000 0.00006 -0.00767 D19 -0.00305 0.00001 0.00047 -0.00014 0.00033 -0.00272 D20 3.14111 0.00000 0.00027 -0.00007 0.00019 3.14130 D21 0.06039 0.00000 -0.00014 -0.00026 -0.00041 0.05998 D22 -3.08651 0.00000 -0.00002 -0.00039 -0.00041 -3.08692 D23 -3.07423 0.00000 -0.00010 -0.00027 -0.00037 -3.07460 D24 0.06206 0.00000 0.00002 -0.00039 -0.00037 0.06168 D25 3.14121 0.00000 -0.00004 -0.00005 -0.00009 3.14112 D26 -0.00292 0.00000 0.00008 -0.00003 0.00005 -0.00287 D27 -0.00776 -0.00001 -0.00008 -0.00005 -0.00013 -0.00789 D28 3.13129 0.00000 0.00004 -0.00003 0.00001 3.13131 D29 -0.00449 0.00000 0.00009 -0.00011 -0.00002 -0.00451 D30 3.13626 0.00000 0.00005 0.00022 0.00027 3.13653 D31 -3.14051 0.00000 -0.00004 0.00002 -0.00002 -3.14053 D32 0.00024 0.00000 -0.00008 0.00035 0.00027 0.00052 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001250 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.473199D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4583 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3467 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R14 R(10,16) 1.0795 -DE/DX = 0.0 ! ! R15 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6751 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0115 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3134 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1283 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.5215 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3494 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1106 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.1464 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7418 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1103 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7404 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.148 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1289 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.3506 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.5197 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6755 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3124 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0121 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.6937 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.3872 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9189 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.3857 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.6886 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9255 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.2519 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -179.9099 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) 179.6936 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) 0.0356 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -1.4641 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) 178.5817 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) 178.5879 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) -1.3663 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 3.4547 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) -176.1533 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) -176.8706 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) 3.5214 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -4.8806 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 174.7089 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) 174.7164 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) -5.6941 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 179.4106 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -0.4426 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -0.1746 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 179.9722 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 3.4601 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) -176.8437 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -176.1407 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) 3.5555 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 179.978 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -0.1675 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -0.4445 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 179.4099 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.2574 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) 179.6946 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -179.9381 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) 0.014 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720801 -1.208785 -0.546542 2 6 0 1.627730 -1.548062 0.163267 3 6 0 0.826376 -0.549925 0.893094 4 6 0 1.227604 0.875519 0.752697 5 6 0 2.455141 1.155281 -0.012757 6 6 0 3.155305 0.181088 -0.624679 7 1 0 -0.830412 -0.260928 2.216896 8 1 0 3.314328 -1.948531 -1.081084 9 1 0 1.291488 -2.582578 0.232204 10 6 0 -0.211278 -0.941418 1.651357 11 6 0 0.517655 1.885724 1.282217 12 1 0 2.766765 2.198538 -0.062987 13 1 0 4.059384 0.390575 -1.193843 14 1 0 0.799258 2.923503 1.187060 15 1 0 -0.393720 1.747030 1.844625 16 1 0 -0.511770 -1.972529 1.760320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874366 2.526118 1.487476 0.000000 5 C 2.438095 2.832606 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.598492 3.452038 2.140307 2.769624 4.215668 8 H 1.088685 2.133869 3.470357 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497631 3.922459 10 C 3.674143 2.442208 1.343486 2.485805 3.778255 11 C 4.215945 3.778254 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497607 2.187405 1.089963 13 H 2.183748 3.393081 3.961336 3.470326 2.133854 14 H 4.875808 4.661481 3.485951 2.136911 2.703353 15 H 4.914749 4.215550 2.769486 2.140217 3.451962 16 H 4.044061 2.703371 2.136941 3.485986 4.661497 6 7 8 9 10 6 C 0.000000 7 H 4.914861 0.000000 8 H 2.183775 5.559095 0.000000 9 H 3.441789 3.719074 2.493716 0.000000 10 C 4.215951 1.079920 4.572790 2.639262 0.000000 11 C 3.674131 2.701670 5.301706 4.654790 2.942845 12 H 2.129922 4.917979 4.305175 5.012250 4.654787 13 H 1.088665 5.997307 2.457487 4.305171 5.301690 14 H 4.044032 3.722497 5.933529 5.609899 4.021736 15 H 4.598393 2.088345 5.997213 4.917859 2.701554 16 H 4.875831 1.799880 4.765834 2.441114 1.079518 11 12 13 14 15 11 C 0.000000 12 H 2.639304 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079509 2.441163 4.765799 0.000000 15 H 1.079881 3.719074 5.558992 1.799910 0.000000 16 H 4.021742 5.609906 5.933531 5.100838 3.722387 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848071 -0.728445 -0.032610 2 6 0 0.689853 -1.415483 -0.048449 3 6 0 -0.620517 -0.743709 0.003910 4 6 0 -0.620492 0.743747 -0.003841 5 6 0 0.689887 1.415463 0.048490 6 6 0 1.848085 0.728402 0.032523 7 1 0 -2.737667 -1.038008 0.113357 8 1 0 2.815304 -1.226992 -0.066445 9 1 0 0.673760 -2.504320 -0.095459 10 6 0 -1.749166 -1.470017 0.063761 11 6 0 -1.749122 1.470061 -0.063817 12 1 0 0.673852 2.504274 0.095959 13 1 0 2.815319 1.226905 0.066354 14 1 0 -1.761263 2.549486 -0.069701 15 1 0 -2.737553 1.037989 -0.113407 16 1 0 -1.761352 -2.549451 0.069552 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158829 2.3559154 1.3615466 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 3 1PY 0.04666 0.06052 -0.11960 0.18949 0.12393 4 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00045 0.00319 0.00417 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 11 1PY 0.04436 -0.01655 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 13 4 C 1S 0.39201 -0.30108 -0.30427 -0.14460 -0.16580 14 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00491 0.00180 0.01122 -0.00895 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00540 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00308 0.00792 -0.00441 25 7 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00502 -0.00518 -0.00078 0.00390 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00442 -0.00503 -0.00518 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 39 15 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 40 16 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 2 1PX -0.10722 -0.08575 0.35346 0.11390 0.14365 3 1PY -0.20432 0.14428 -0.14062 0.30536 -0.08090 4 1PZ -0.00729 0.00802 -0.00813 0.01450 -0.00196 5 2 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 6 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 7 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 8 1PZ -0.00670 0.00242 -0.00991 0.01361 0.01622 9 3 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 10 1PX 0.03466 0.16330 -0.13715 0.16980 -0.14786 11 1PY -0.30878 -0.11185 -0.08389 -0.25974 -0.08048 12 1PZ -0.00046 -0.01404 0.00008 -0.00077 0.02014 13 4 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 14 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 15 1PY 0.30879 -0.11183 0.08389 0.25974 -0.08044 16 1PZ 0.00046 -0.01405 -0.00005 0.00074 0.02017 17 5 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 18 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 19 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21933 20 1PZ 0.00674 0.00239 0.00999 -0.01364 0.01631 21 6 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 22 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 23 1PY 0.20431 0.14431 0.14061 -0.30535 -0.08094 24 1PZ 0.00732 0.00802 0.00814 -0.01455 -0.00193 25 7 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 26 8 H 1S -0.04309 -0.19646 0.26442 -0.00907 0.20762 27 9 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 28 10 C 1S 0.17173 -0.25587 -0.08935 0.03246 -0.03325 29 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 30 1PY -0.17945 0.06721 0.09582 -0.28981 0.24896 31 1PZ 0.00352 -0.01437 -0.01607 -0.00432 -0.00901 32 11 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03326 33 1PX -0.05833 -0.21568 0.25863 0.18689 -0.26401 34 1PY 0.17945 0.06720 -0.09580 0.28983 0.24899 35 1PZ -0.00353 -0.01439 0.01612 0.00430 -0.00903 36 12 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 37 13 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20764 38 14 H 1S 0.18712 0.16627 -0.10517 0.19872 0.19283 39 15 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11087 40 16 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 0.05113 -0.06371 -0.00007 0.01596 2 1PX -0.30951 -0.27999 -0.13611 0.00821 0.01250 3 1PY 0.02542 0.07315 0.01448 -0.01559 0.39519 4 1PZ 0.01557 0.00778 0.03813 0.35408 0.01695 5 2 C 1S 0.06609 -0.02585 0.07041 -0.00593 0.07017 6 1PX 0.03341 0.20803 0.10528 0.00905 -0.19862 7 1PY 0.45358 0.05454 -0.10887 -0.02242 -0.16543 8 1PZ 0.02778 0.00595 0.03165 0.36148 -0.00579 9 3 C 1S 0.04401 -0.05546 0.00861 -0.01178 -0.06540 10 1PX 0.17423 -0.31457 -0.14894 0.01765 0.01613 11 1PY 0.01949 -0.23724 0.04284 -0.00238 -0.17546 12 1PZ 0.00367 0.01429 0.06172 0.40635 -0.00599 13 4 C 1S -0.04400 -0.05545 -0.00859 0.01161 -0.06543 14 1PX -0.17421 -0.31457 0.14891 -0.01775 0.01624 15 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00371 -0.01445 0.06169 0.40637 0.00496 17 5 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 18 1PX -0.03341 0.20803 -0.10521 -0.00944 -0.19865 19 1PY 0.45357 -0.05451 -0.10890 -0.02204 0.16547 20 1PZ 0.02793 -0.00612 0.03159 0.36151 0.00494 21 6 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 22 1PX 0.30953 -0.27996 0.13609 -0.00829 0.01257 23 1PY 0.02542 -0.07313 0.01458 -0.01676 -0.39514 24 1PZ 0.01560 -0.00789 0.03810 0.35404 -0.01787 25 7 H 1S 0.09676 -0.18684 0.24366 -0.04342 0.18447 26 8 H 1S -0.19307 -0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 -0.06041 0.10610 0.00351 0.16487 28 10 C 1S 0.02286 0.02321 0.03833 -0.00849 -0.02852 29 1PX -0.14646 0.33663 -0.17058 0.05019 -0.13789 30 1PY -0.02909 0.12044 0.45263 -0.06044 0.29314 31 1PZ 0.01528 -0.01860 0.04221 0.25978 0.00042 32 11 C 1S -0.02286 0.02319 -0.03831 0.00843 -0.02855 33 1PX 0.14644 0.33668 0.17058 -0.05044 -0.13775 34 1PY -0.02907 -0.12043 0.45268 -0.06112 -0.29288 35 1PZ 0.01532 0.01856 0.04216 0.25980 -0.00106 36 12 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16486 37 13 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.02564 -0.08327 0.30510 -0.04185 -0.23246 39 15 H 1S -0.09675 -0.18687 -0.24368 0.04380 0.18433 40 16 H 1S 0.02566 -0.08327 -0.30506 0.04130 -0.23263 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00206 3 1PY 0.00706 0.28002 -0.02130 -0.00774 0.01617 4 1PZ 0.02348 -0.00398 0.44351 -0.26111 -0.32245 5 2 C 1S 0.02308 -0.02995 -0.00396 0.00287 -0.00113 6 1PX -0.34147 0.11492 0.01134 -0.01631 -0.00406 7 1PY 0.04857 -0.28813 -0.01160 0.04285 0.01218 8 1PZ 0.03055 -0.04553 0.22473 -0.42688 -0.36649 9 3 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 -0.12307 -0.02310 -0.00648 0.00749 11 1PY -0.01296 0.37058 -0.00178 -0.03111 -0.00274 12 1PZ 0.00291 -0.02407 -0.35980 -0.34881 0.23232 13 4 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 -0.12301 0.02314 -0.00647 0.00750 15 1PY -0.01303 -0.37057 -0.00173 0.03112 0.00271 16 1PZ 0.00288 0.02388 -0.36014 0.34846 -0.23232 17 5 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00116 18 1PX 0.34148 0.11486 -0.01134 -0.01627 -0.00404 19 1PY 0.04864 0.28810 -0.01167 -0.04304 -0.01229 20 1PZ 0.03052 0.04555 0.22430 0.42708 0.36649 21 6 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 23 1PY 0.00697 -0.28002 -0.02126 0.00770 -0.01620 24 1PZ 0.02349 0.00393 0.44326 0.26154 0.32244 25 7 H 1S 0.21011 -0.11624 0.00218 0.00405 -0.00037 26 8 H 1S 0.23261 -0.14882 -0.00243 0.01026 0.00068 27 9 H 1S -0.02497 0.24011 -0.00129 -0.02060 0.00288 28 10 C 1S -0.03729 -0.02469 0.00350 0.00205 0.00360 29 1PX -0.30257 0.02245 -0.01686 -0.01573 0.02695 30 1PY 0.06831 -0.20377 0.00607 0.00649 0.00630 31 1PZ 0.03026 -0.02356 -0.34880 -0.35197 0.45437 32 11 C 1S 0.03728 -0.02470 -0.00349 0.00205 0.00361 33 1PX 0.30256 0.02239 0.01690 -0.01570 0.02699 34 1PY 0.06833 0.20376 0.00600 -0.00642 -0.00634 35 1PZ 0.03025 0.02336 -0.34916 0.35163 -0.45436 36 12 H 1S 0.02505 0.24010 0.00127 -0.02064 0.00289 37 13 H 1S -0.23265 -0.14877 0.00245 0.01025 0.00069 38 14 H 1S 0.07464 0.16785 0.00447 -0.00741 -0.00189 39 15 H 1S -0.21011 -0.11620 -0.00216 0.00402 -0.00038 40 16 H 1S -0.07463 0.16787 -0.00450 -0.00745 -0.00189 21 22 23 24 25 V V V V V Eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 1 1 C 1S 0.00089 0.00108 0.00200 -0.00402 0.08060 2 1PX 0.00275 -0.00516 0.00327 0.01027 0.02015 3 1PY -0.01608 0.00870 -0.02214 -0.01193 0.29198 4 1PZ 0.33199 -0.25411 0.46372 0.33428 0.00988 5 2 C 1S -0.00291 -0.00424 0.00358 -0.00364 0.06762 6 1PX -0.00242 0.01233 -0.00726 0.00821 -0.08205 7 1PY 0.01400 -0.02200 0.01337 0.01350 0.18294 8 1PZ -0.36697 0.42490 -0.24778 -0.34496 0.01661 9 3 C 1S 0.00224 -0.00062 -0.00087 -0.00148 0.11597 10 1PX -0.01115 -0.01388 -0.01866 0.03129 -0.11765 11 1PY 0.00134 -0.00883 -0.00356 0.00124 0.49698 12 1PZ -0.24610 -0.37401 -0.35473 0.44270 -0.00329 13 4 C 1S -0.00224 0.00060 -0.00083 -0.00150 -0.11607 14 1PX 0.01115 0.01391 -0.01867 0.03129 0.11740 15 1PY 0.00130 -0.00883 0.00354 -0.00132 0.49690 16 1PZ -0.24610 -0.37390 0.35484 -0.44270 -0.00339 17 5 C 1S 0.00294 0.00419 0.00354 -0.00367 -0.06750 18 1PX 0.00239 -0.01230 -0.00723 0.00821 0.08179 19 1PY 0.01410 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-0.15341 39 15 H 1S 0.00058 -0.00277 -0.00072 0.00096 0.09198 40 16 H 1S 0.00066 -0.00239 0.00068 -0.00176 0.15346 26 27 28 29 30 V V V V V Eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 1 1 C 1S 0.01020 0.18160 0.15352 -0.17649 0.34077 2 1PX 0.12783 -0.03526 0.12021 0.35818 -0.15416 3 1PY 0.01649 0.36536 0.37384 0.11161 -0.03295 4 1PZ -0.00649 0.01732 0.01651 -0.00323 0.00020 5 2 C 1S -0.17176 0.11810 -0.15494 0.27779 -0.21021 6 1PX 0.39274 -0.16387 0.36030 0.15805 -0.21155 7 1PY -0.15133 0.12312 -0.02819 0.28441 -0.10618 8 1PZ -0.00506 0.00582 -0.00885 0.01505 -0.00297 9 3 C 1S 0.15737 -0.38177 0.19715 -0.19048 0.22547 10 1PX 0.40019 -0.17061 0.25981 0.01389 -0.23196 11 1PY -0.11732 -0.27555 -0.14074 0.12272 -0.07178 12 1PZ -0.03440 0.00544 -0.00665 -0.00928 0.01050 13 4 C 1S 0.15720 0.38178 -0.19715 -0.19053 -0.22541 14 1PX 0.40021 0.17068 -0.25988 0.01385 0.23188 15 1PY 0.11768 -0.27556 -0.14073 -0.12274 -0.07174 16 1PZ 0.03440 0.00540 -0.00666 0.00930 0.01053 17 5 C 1S 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1PY -0.12620 -0.12616 0.10248 -0.13535 0.04881 16 1PZ 0.01783 0.00777 -0.00646 -0.00346 -0.00162 17 5 C 1S -0.17965 -0.12858 -0.10267 0.24107 0.24810 18 1PX -0.03975 -0.18377 0.09861 -0.02885 0.07269 19 1PY -0.10640 0.07692 -0.31614 0.10124 0.15706 20 1PZ -0.00874 0.00018 -0.01096 0.00354 0.00808 21 6 C 1S -0.12931 0.30582 -0.08708 -0.07680 0.08877 22 1PX -0.24347 0.04424 0.06963 0.02685 0.25996 23 1PY -0.06916 0.11256 -0.03277 -0.07227 -0.10006 24 1PZ -0.00573 0.00571 -0.00127 -0.00250 -0.00222 25 7 H 1S 0.08009 -0.11834 0.14269 0.34439 0.24139 26 8 H 1S 0.33537 0.30900 0.01592 0.06431 0.21716 27 9 H 1S 0.24080 -0.02321 0.36131 -0.25929 0.31010 28 10 C 1S 0.10923 -0.09416 -0.07834 -0.01946 0.01442 29 1PX 0.25977 -0.27753 -0.04648 0.30446 0.18260 30 1PY 0.15121 -0.15852 -0.30813 -0.23866 -0.19495 31 1PZ -0.01058 0.01672 0.00450 -0.01460 -0.00908 32 11 C 1S 0.10928 0.09416 -0.07825 -0.01945 -0.01442 33 1PX 0.25989 0.27752 -0.04658 0.30385 -0.18327 34 1PY -0.15128 -0.15862 0.30782 0.23803 -0.19590 35 1PZ 0.01061 0.01675 -0.00454 0.01456 -0.00909 36 12 H 1S 0.24073 0.02294 0.36111 -0.25991 -0.30975 37 13 H 1S 0.33534 -0.30899 0.01556 0.06382 -0.21747 38 14 H 1S 0.05299 0.06940 -0.24635 -0.20774 0.21139 39 15 H 1S 0.08012 0.11829 0.14241 0.34356 -0.24229 40 16 H 1S 0.05296 -0.06929 -0.24659 -0.20837 -0.21051 36 37 38 39 40 V V V V V Eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 1 1 C 1S -0.24881 0.05368 0.06181 0.18436 0.04219 2 1PX -0.08848 -0.34999 0.11704 0.01779 -0.11777 3 1PY 0.19818 0.18086 0.07313 -0.14182 0.00918 4 1PZ 0.00981 0.01126 0.00197 -0.00747 0.00120 5 2 C 1S 0.11129 -0.02064 0.19999 -0.08178 -0.10522 6 1PX 0.19818 -0.05008 -0.01972 -0.17127 -0.01023 7 1PY -0.09146 -0.33538 -0.13805 -0.01002 -0.08532 8 1PZ -0.00626 -0.01363 -0.00454 0.00443 -0.00246 9 3 C 1S 0.09949 0.03291 0.08534 -0.14479 -0.00816 10 1PX 0.03180 0.10779 -0.09693 0.10461 0.20787 11 1PY -0.06067 0.05354 0.23258 0.14261 0.06800 12 1PZ -0.00300 -0.00234 0.00313 -0.00783 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1S 0.84359 39 15 H 1S 0.84173 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937895 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.843589 0.000000 0.000000 15 H 0.000000 0.000000 0.841731 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062105 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.156411 15 H 0.158269 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062105 5 C -0.018647 6 C 0.007977 10 C -0.051443 11 C -0.051434 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716021051D+02 E-N=-3.231402714969D+02 KE=-2.480832362714D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589899 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503787 -0.506355 14 O -0.489184 -0.472928 15 O -0.483744 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394826 20 O -0.315818 -0.337673 21 V -0.024914 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215805 25 V 0.143745 -0.196628 26 V 0.146547 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214940 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222028 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832362714D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C8H8|KSG115|18-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,2.7208007568,-1.2087848672,-0.546542 0039|C,1.6277302682,-1.5480616683,0.1632666663|C,0.8263756503,-0.54992 54162,0.8930935359|C,1.227603862,0.8755185304,0.7526968536|C,2.4551409 037,1.1552810032,-0.0127572378|C,3.1553054384,0.1810879086,-0.62467880 65|H,-0.8304115496,-0.2609284519,2.2168955252|H,3.3143276077,-1.948531 4327,-1.0810838632|H,1.2914877313,-2.582577985,0.2322038337|C,-0.21127 7892,-0.9414177844,1.6513567867|C,0.5176551494,1.8857238531,1.28221736 49|H,2.7667651281,2.1985382126,-0.0629872501|H,4.0593839597,0.39057479 55,-1.1938428389|H,0.7992581262,2.9235025419,1.1870597093|H,-0.3937197 815,1.7470304178,1.8446249534|H,-0.5117703587,-1.9725286575,1.76031977 12||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872915|RMSD=8.181e-009|RM SF=1.446e-005|Dipole=0.0755686,-0.0267822,-0.0555465|PG=C01 [X(C8H8)]| |@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:24:56 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 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; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,2.7208007568,-1.2087848672,-0.5465420039 C,0,1.6277302682,-1.5480616683,0.1632666663 C,0,0.8263756503,-0.5499254162,0.8930935359 C,0,1.227603862,0.8755185304,0.7526968536 C,0,2.4551409037,1.1552810032,-0.0127572378 C,0,3.1553054384,0.1810879086,-0.6246788065 H,0,-0.8304115496,-0.2609284519,2.2168955252 H,0,3.3143276077,-1.9485314327,-1.0810838632 H,0,1.2914877313,-2.582577985,0.2322038337 C,0,-0.211277892,-0.9414177844,1.6513567867 C,0,0.5176551494,1.8857238531,1.2822173649 H,0,2.7667651281,2.1985382126,-0.0629872501 H,0,4.0593839597,0.3905747955,-1.1938428389 H,0,0.7992581262,2.9235025419,1.1870597093 H,0,-0.3937197815,1.7470304178,1.8446249534 H,0,-0.5117703587,-1.9725286575,1.7603197712 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4583 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3467 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6751 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0115 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3134 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1283 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.5215 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3494 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1106 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.1464 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7418 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1103 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7404 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.148 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1289 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.3506 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.5197 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6755 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3124 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0121 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.6937 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.3872 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9189 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.3857 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.6886 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9255 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.2519 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -179.9099 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) 179.6936 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) 0.0356 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -1.4641 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) 178.5817 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) 178.5879 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) -1.3663 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 3.4547 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) -176.1533 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) -176.8706 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) 3.5214 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -4.8806 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 174.7089 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) 174.7164 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) -5.6941 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 179.4106 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -0.4426 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -0.1746 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 179.9722 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 3.4601 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) -176.8437 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -176.1407 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) 3.5555 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 179.978 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -0.1675 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -0.4445 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 179.4099 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.2574 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) 179.6946 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) -179.9381 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) 0.014 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.720801 -1.208785 -0.546542 2 6 0 1.627730 -1.548062 0.163267 3 6 0 0.826376 -0.549925 0.893094 4 6 0 1.227604 0.875519 0.752697 5 6 0 2.455141 1.155281 -0.012757 6 6 0 3.155305 0.181088 -0.624679 7 1 0 -0.830412 -0.260928 2.216896 8 1 0 3.314328 -1.948531 -1.081084 9 1 0 1.291488 -2.582578 0.232204 10 6 0 -0.211278 -0.941418 1.651357 11 6 0 0.517655 1.885724 1.282217 12 1 0 2.766765 2.198538 -0.062987 13 1 0 4.059384 0.390575 -1.193843 14 1 0 0.799258 2.923503 1.187060 15 1 0 -0.393720 1.747030 1.844625 16 1 0 -0.511770 -1.972529 1.760320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.468905 1.473463 0.000000 4 C 2.874366 2.526118 1.487476 0.000000 5 C 2.438095 2.832606 2.526098 1.473443 0.000000 6 C 1.458302 2.438094 2.874357 2.468893 1.346748 7 H 4.598492 3.452038 2.140307 2.769624 4.215668 8 H 1.088685 2.133869 3.470357 3.961367 3.393107 9 H 2.129950 1.089970 2.187414 3.497631 3.922459 10 C 3.674143 2.442208 1.343486 2.485805 3.778255 11 C 4.215945 3.778254 2.485782 1.343478 2.442203 12 H 3.441771 3.922448 3.497607 2.187405 1.089963 13 H 2.183748 3.393081 3.961336 3.470326 2.133854 14 H 4.875808 4.661481 3.485951 2.136911 2.703353 15 H 4.914749 4.215550 2.769486 2.140217 3.451962 16 H 4.044061 2.703371 2.136941 3.485986 4.661497 6 7 8 9 10 6 C 0.000000 7 H 4.914861 0.000000 8 H 2.183775 5.559095 0.000000 9 H 3.441789 3.719074 2.493716 0.000000 10 C 4.215951 1.079920 4.572790 2.639262 0.000000 11 C 3.674131 2.701670 5.301706 4.654790 2.942845 12 H 2.129922 4.917979 4.305175 5.012250 4.654787 13 H 1.088665 5.997307 2.457487 4.305171 5.301690 14 H 4.044032 3.722497 5.933529 5.609899 4.021736 15 H 4.598393 2.088345 5.997213 4.917859 2.701554 16 H 4.875831 1.799880 4.765834 2.441114 1.079518 11 12 13 14 15 11 C 0.000000 12 H 2.639304 0.000000 13 H 4.572766 2.493678 0.000000 14 H 1.079509 2.441163 4.765799 0.000000 15 H 1.079881 3.719074 5.558992 1.799910 0.000000 16 H 4.021742 5.609906 5.933531 5.100838 3.722387 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] 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 1.848071 -0.728445 -0.032610 2 6 0 0.689853 -1.415483 -0.048449 3 6 0 -0.620517 -0.743709 0.003910 4 6 0 -0.620492 0.743747 -0.003841 5 6 0 0.689887 1.415463 0.048490 6 6 0 1.848085 0.728402 0.032523 7 1 0 -2.737667 -1.038008 0.113357 8 1 0 2.815304 -1.226992 -0.066445 9 1 0 0.673760 -2.504320 -0.095459 10 6 0 -1.749166 -1.470017 0.063761 11 6 0 -1.749122 1.470061 -0.063817 12 1 0 0.673852 2.504274 0.095959 13 1 0 2.815319 1.226905 0.066354 14 1 0 -1.761263 2.549486 -0.069701 15 1 0 -2.737553 1.037989 -0.113407 16 1 0 -1.761352 -2.549451 0.069552 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2158829 2.3559154 1.3615466 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.492347696458 -1.376561429267 -0.061624751513 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 1.303633788274 -2.674875513892 -0.091554931450 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 -1.172607304771 -1.405406199210 0.007387971836 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 -1.172559797743 1.405478482671 -0.007258626406 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 1.303697732365 2.674837786607 0.091632846094 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 3.492374968778 1.376480761471 0.061458674713 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 -5.173441024435 -1.961550508760 0.214213578816 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 5.320154062401 -2.318677986362 -0.125563275831 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 1.273222668913 -4.732479593343 -0.180392046340 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 C10 Shell 10 SP 6 bf 28 - 31 -3.305444695856 -2.777929934469 0.120490357607 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 C11 Shell 11 SP 6 bf 32 - 35 -3.305360634672 2.778013040264 -0.120597243494 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 H12 Shell 12 S 6 bf 36 - 36 1.273395642443 4.732391084650 0.181336069018 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 37 - 37 5.320182079246 2.318513548391 0.125390421944 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 38 - 38 -3.328305559005 4.817830184528 -0.131716468494 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 39 - 39 -5.173225379552 1.961514555334 -0.214308324436 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 40 - 40 -3.328473007011 -4.817763249484 0.131434260993 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 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6716021051 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= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\ksg115\Desktop\Y3 Comp Lab\Exercise 3\xylylene pm6 opt.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=898255. 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) = 0.872914657180E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 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=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.98D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.16D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.84D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.20D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.72D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.98D-06 Max=2.04D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 39 RMS=4.98D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.90D-08 Max=2.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.76D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.07 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) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 Alpha occ. eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 Alpha occ. eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 Alpha occ. eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 Alpha virt. eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 Alpha virt. eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 Alpha virt. eigenvalues -- 0.20144 0.21487 0.21792 0.22068 0.22224 Alpha virt. eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08638 -1.00930 -0.98684 -0.89966 -0.83284 1 1 C 1S 0.33432 0.36959 0.17348 -0.28901 0.28445 2 1PX -0.11565 -0.02832 -0.08440 0.07222 0.19085 3 1PY 0.04666 0.06052 -0.11960 0.18949 0.12393 4 1PZ 0.00313 0.00293 -0.00306 0.00790 0.00439 5 2 C 1S 0.35014 0.13717 0.37804 -0.28311 -0.21162 6 1PX -0.00339 0.17979 -0.03899 -0.19257 0.15735 7 1PY 0.11791 0.05525 0.00094 -0.01411 -0.01188 8 1PZ 0.00540 -0.00045 0.00319 0.00417 -0.00092 9 3 C 1S 0.39198 -0.30100 0.30437 0.14464 -0.16578 10 1PX 0.05133 0.18255 0.00275 -0.16515 -0.24520 11 1PY 0.04436 -0.01655 -0.20399 -0.09591 -0.06985 12 1PZ -0.00055 -0.00490 0.00179 0.01121 0.00893 13 4 C 1S 0.39201 -0.30108 -0.30427 -0.14460 -0.16580 14 1PX 0.05133 0.18257 -0.00279 0.16514 -0.24520 15 1PY -0.04434 0.01649 -0.20400 -0.09592 0.06984 16 1PZ 0.00054 0.00491 0.00180 0.01122 -0.00895 17 5 C 1S 0.35017 0.13712 -0.37804 0.28311 -0.21162 18 1PX -0.00340 0.17982 0.03895 0.19254 0.15738 19 1PY -0.11791 -0.05525 0.00093 -0.01410 0.01188 20 1PZ -0.00540 0.00045 0.00317 0.00417 0.00089 21 6 C 1S 0.33433 0.36958 -0.17352 0.28895 0.28448 22 1PX -0.11566 -0.02831 0.08439 -0.07222 0.19085 23 1PY -0.04665 -0.06052 -0.11959 0.18951 -0.12391 24 1PZ -0.00312 -0.00292 -0.00308 0.00792 -0.00441 25 7 H 1S 0.06813 -0.14942 0.09100 0.13870 0.19960 26 8 H 1S 0.09871 0.14317 0.06984 -0.14210 0.19350 27 9 H 1S 0.10967 0.03189 0.17473 -0.11657 -0.08744 28 10 C 1S 0.18933 -0.33450 0.30711 0.34899 0.29572 29 1PX 0.08801 -0.06596 0.11055 0.03679 -0.10938 30 1PY 0.06199 -0.08577 0.00858 0.00942 -0.00977 31 1PZ -0.00441 0.00502 -0.00518 -0.00078 0.00390 32 11 C 1S 0.18936 -0.33459 -0.30702 -0.34897 0.29572 33 1PX 0.08802 -0.06598 -0.11053 -0.03677 -0.10939 34 1PY -0.06200 0.08577 0.00855 0.00942 0.00977 35 1PZ 0.00442 -0.00503 -0.00518 -0.00078 -0.00390 36 12 H 1S 0.10968 0.03187 -0.17473 0.11658 -0.08744 37 13 H 1S 0.09872 0.14317 -0.06986 0.14208 0.19352 38 14 H 1S 0.06301 -0.11402 -0.13958 -0.15522 0.14340 39 15 H 1S 0.06815 -0.14946 -0.09097 -0.13870 0.19961 40 16 H 1S 0.06300 -0.11398 0.13961 0.15523 0.14341 6 7 8 9 10 O O O O O Eigenvalues -- -0.76403 -0.71672 -0.62555 -0.60208 -0.58948 1 1 C 1S -0.09107 -0.23929 0.02936 0.02949 0.18581 2 1PX -0.10722 -0.08575 0.35346 0.11390 0.14365 3 1PY -0.20432 0.14428 -0.14062 0.30536 -0.08090 4 1PZ -0.00729 0.00802 -0.00813 0.01450 -0.00196 5 2 C 1S 0.27472 0.14260 0.00899 -0.07150 -0.17387 6 1PX 0.03772 -0.28531 -0.06570 -0.28432 0.02466 7 1PY -0.20843 -0.01834 -0.28356 0.09769 0.21937 8 1PZ -0.00670 0.00242 -0.00991 0.01361 0.01622 9 3 C 1S -0.22559 0.19680 0.09977 0.02579 0.21242 10 1PX 0.03466 0.16330 -0.13715 0.16980 -0.14786 11 1PY -0.30878 -0.11185 -0.08389 -0.25974 -0.08048 12 1PZ -0.00046 -0.01404 0.00008 -0.00077 0.02014 13 4 C 1S -0.22557 -0.19681 0.09976 0.02581 -0.21243 14 1PX 0.03468 -0.16330 -0.13714 0.16979 0.14786 15 1PY 0.30879 -0.11183 0.08389 0.25974 -0.08044 16 1PZ 0.00046 -0.01405 -0.00005 0.00074 0.02017 17 5 C 1S 0.27472 -0.14257 0.00900 -0.07153 0.17386 18 1PX 0.03771 0.28532 -0.06571 -0.28431 -0.02467 19 1PY 0.20843 -0.01833 0.28358 -0.09772 0.21933 20 1PZ 0.00674 0.00239 0.00999 -0.01364 0.01631 21 6 C 1S -0.09108 0.23927 0.02934 0.02952 -0.18580 22 1PX -0.10722 0.08574 0.35347 0.11392 -0.14367 23 1PY 0.20431 0.14431 0.14061 -0.30535 -0.08094 24 1PZ 0.00732 0.00802 0.00814 -0.01455 -0.00193 25 7 H 1S 0.07735 -0.21255 -0.18252 -0.18036 -0.11089 26 8 H 1S -0.04309 -0.19646 0.26442 -0.00907 0.20762 27 9 H 1S 0.25026 0.07877 0.18720 -0.08923 -0.24442 28 10 C 1S 0.17173 -0.25587 -0.08935 0.03246 -0.03325 29 1PX -0.05835 0.21569 0.25864 0.18685 0.26404 30 1PY -0.17945 0.06721 0.09582 -0.28981 0.24896 31 1PZ 0.00352 -0.01437 -0.01607 -0.00432 -0.00901 32 11 C 1S 0.17172 0.25585 -0.08936 0.03247 0.03326 33 1PX -0.05833 -0.21568 0.25863 0.18689 -0.26401 34 1PY 0.17945 0.06720 -0.09580 0.28983 0.24899 35 1PZ -0.00353 -0.01439 0.01612 0.00430 -0.00903 36 12 H 1S 0.25026 -0.07874 0.18721 -0.08928 0.24439 37 13 H 1S -0.04310 0.19645 0.26441 -0.00903 -0.20764 38 14 H 1S 0.18712 0.16627 -0.10517 0.19872 0.19283 39 15 H 1S 0.07734 0.21254 -0.18252 -0.18039 0.11087 40 16 H 1S 0.18713 -0.16628 -0.10518 0.19870 -0.19280 11 12 13 14 15 O O O O O Eigenvalues -- -0.52470 -0.52040 -0.50379 -0.48918 -0.48374 1 1 C 1S 0.02951 0.05113 -0.06371 -0.00007 0.01596 2 1PX -0.30951 -0.27999 -0.13611 0.00821 0.01250 3 1PY 0.02542 0.07315 0.01448 -0.01559 0.39519 4 1PZ 0.01557 0.00778 0.03813 0.35408 0.01695 5 2 C 1S 0.06609 -0.02585 0.07041 -0.00593 0.07017 6 1PX 0.03341 0.20803 0.10528 0.00905 -0.19862 7 1PY 0.45358 0.05454 -0.10887 -0.02242 -0.16543 8 1PZ 0.02778 0.00595 0.03165 0.36148 -0.00579 9 3 C 1S 0.04401 -0.05546 0.00861 -0.01178 -0.06540 10 1PX 0.17423 -0.31457 -0.14894 0.01765 0.01613 11 1PY 0.01949 -0.23724 0.04284 -0.00238 -0.17546 12 1PZ 0.00367 0.01429 0.06172 0.40635 -0.00599 13 4 C 1S -0.04400 -0.05545 -0.00859 0.01161 -0.06543 14 1PX -0.17421 -0.31457 0.14891 -0.01775 0.01624 15 1PY 0.01946 0.23726 0.04275 -0.00194 0.17548 16 1PZ 0.00371 -0.01445 0.06169 0.40637 0.00496 17 5 C 1S -0.06609 -0.02586 -0.07043 0.00604 0.07014 18 1PX -0.03341 0.20803 -0.10521 -0.00944 -0.19865 19 1PY 0.45357 -0.05451 -0.10890 -0.02204 0.16547 20 1PZ 0.02793 -0.00612 0.03159 0.36151 0.00494 21 6 C 1S -0.02952 0.05114 0.06371 0.00013 0.01597 22 1PX 0.30953 -0.27996 0.13609 -0.00829 0.01257 23 1PY 0.02542 -0.07313 0.01458 -0.01676 -0.39514 24 1PZ 0.01560 -0.00789 0.03810 0.35404 -0.01787 25 7 H 1S 0.09676 -0.18684 0.24366 -0.04342 0.18447 26 8 H 1S -0.19307 -0.18409 -0.13421 0.00254 -0.12275 27 9 H 1S -0.29566 -0.06041 0.10610 0.00351 0.16487 28 10 C 1S 0.02286 0.02321 0.03833 -0.00849 -0.02852 29 1PX -0.14646 0.33663 -0.17058 0.05019 -0.13789 30 1PY -0.02909 0.12044 0.45263 -0.06044 0.29314 31 1PZ 0.01528 -0.01860 0.04221 0.25978 0.00042 32 11 C 1S -0.02286 0.02319 -0.03831 0.00843 -0.02855 33 1PX 0.14644 0.33668 0.17058 -0.05044 -0.13775 34 1PY -0.02907 -0.12043 0.45268 -0.06112 -0.29288 35 1PZ 0.01532 0.01856 0.04216 0.25980 -0.00106 36 12 H 1S 0.29566 -0.06040 -0.10612 -0.00306 0.16486 37 13 H 1S 0.19308 -0.18407 0.13423 -0.00297 -0.12269 38 14 H 1S -0.02564 -0.08327 0.30510 -0.04185 -0.23246 39 15 H 1S -0.09675 -0.18687 -0.24368 0.04380 0.18433 40 16 H 1S 0.02566 -0.08327 -0.30506 0.04130 -0.23263 16 17 18 19 20 O O O O O Eigenvalues -- -0.44511 -0.42342 -0.39623 -0.39472 -0.31582 1 1 C 1S 0.02582 0.01996 0.00159 0.00066 -0.00035 2 1PX 0.29276 -0.06140 0.00029 -0.00151 -0.00206 3 1PY 0.00706 0.28002 -0.02130 -0.00774 0.01617 4 1PZ 0.02348 -0.00398 0.44351 -0.26112 -0.32245 5 2 C 1S 0.02308 -0.02995 -0.00396 0.00287 -0.00113 6 1PX -0.34147 0.11492 0.01134 -0.01631 -0.00406 7 1PY 0.04857 -0.28813 -0.01160 0.04285 0.01218 8 1PZ 0.03055 -0.04553 0.22473 -0.42688 -0.36649 9 3 C 1S 0.06372 0.02312 -0.00034 -0.00264 -0.00195 10 1PX 0.29217 -0.12307 -0.02310 -0.00648 0.00749 11 1PY -0.01296 0.37058 -0.00178 -0.03111 -0.00274 12 1PZ 0.00291 -0.02407 -0.35980 -0.34881 0.23232 13 4 C 1S -0.06372 0.02313 0.00032 -0.00261 -0.00194 14 1PX -0.29220 -0.12301 0.02314 -0.00647 0.00750 15 1PY -0.01303 -0.37057 -0.00173 0.03112 0.00271 16 1PZ 0.00288 0.02388 -0.36014 0.34846 -0.23232 17 5 C 1S -0.02308 -0.02995 0.00394 0.00282 -0.00116 18 1PX 0.34148 0.11486 -0.01134 -0.01627 -0.00404 19 1PY 0.04864 0.28810 -0.01167 -0.04304 -0.01229 20 1PZ 0.03052 0.04555 0.22430 0.42708 0.36649 21 6 C 1S -0.02581 0.01996 -0.00161 0.00068 -0.00034 22 1PX -0.29277 -0.06135 -0.00025 -0.00154 -0.00204 23 1PY 0.00697 -0.28002 -0.02126 0.00770 -0.01620 24 1PZ 0.02349 0.00393 0.44326 0.26154 0.32244 25 7 H 1S 0.21011 -0.11624 0.00218 0.00405 -0.00037 26 8 H 1S 0.23261 -0.14882 -0.00243 0.01026 0.00068 27 9 H 1S -0.02497 0.24011 -0.00129 -0.02060 0.00288 28 10 C 1S -0.03729 -0.02469 0.00350 0.00205 0.00360 29 1PX -0.30257 0.02245 -0.01686 -0.01573 0.02695 30 1PY 0.06831 -0.20377 0.00607 0.00649 0.00630 31 1PZ 0.03026 -0.02356 -0.34880 -0.35197 0.45437 32 11 C 1S 0.03728 -0.02470 -0.00349 0.00205 0.00361 33 1PX 0.30256 0.02239 0.01690 -0.01570 0.02699 34 1PY 0.06833 0.20376 0.00600 -0.00642 -0.00634 35 1PZ 0.03025 0.02336 -0.34916 0.35163 -0.45436 36 12 H 1S 0.02505 0.24010 0.00127 -0.02064 0.00289 37 13 H 1S -0.23265 -0.14877 0.00245 0.01025 0.00069 38 14 H 1S 0.07464 0.16785 0.00447 -0.00741 -0.00189 39 15 H 1S -0.21011 -0.11620 -0.00216 0.00402 -0.00038 40 16 H 1S -0.07463 0.16787 -0.00450 -0.00745 -0.00189 21 22 23 24 25 V V V V V Eigenvalues -- -0.02491 0.04202 0.04229 0.09808 0.14374 1 1 C 1S 0.00089 0.00108 0.00200 -0.00402 0.08060 2 1PX 0.00275 -0.00516 0.00327 0.01027 0.02015 3 1PY -0.01608 0.00870 -0.02214 -0.01193 0.29198 4 1PZ 0.33199 -0.25411 0.46372 0.33428 0.00988 5 2 C 1S -0.00291 -0.00424 0.00358 -0.00364 0.06762 6 1PX -0.00242 0.01233 -0.00726 0.00821 -0.08205 7 1PY 0.01400 -0.02200 0.01337 0.01350 0.18294 8 1PZ -0.36697 0.42490 -0.24778 -0.34496 0.01661 9 3 C 1S 0.00224 -0.00062 -0.00087 -0.00148 0.11597 10 1PX -0.01115 -0.01388 -0.01866 0.03129 -0.11765 11 1PY 0.00134 -0.00883 -0.00356 0.00124 0.49698 12 1PZ -0.24610 -0.37401 -0.35473 0.44270 -0.00329 13 4 C 1S -0.00224 0.00060 -0.00083 -0.00150 -0.11607 14 1PX 0.01115 0.01391 -0.01867 0.03129 0.11740 15 1PY 0.00130 -0.00883 0.00354 -0.00132 0.49690 16 1PZ -0.24610 -0.37389 0.35484 -0.44270 -0.00339 17 5 C 1S 0.00294 0.00419 0.00354 -0.00367 -0.06750 18 1PX 0.00239 -0.01230 -0.00723 0.00821 0.08179 19 1PY 0.01410 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-0.15341 39 15 H 1S 0.00058 -0.00277 -0.00072 0.00096 0.09198 40 16 H 1S 0.00066 -0.00239 0.00068 -0.00176 0.15346 26 27 28 29 30 V V V V V Eigenvalues -- 0.14655 0.15760 0.17101 0.19253 0.20048 1 1 C 1S 0.01020 0.18160 0.15352 -0.17649 0.34077 2 1PX 0.12783 -0.03526 0.12021 0.35818 -0.15416 3 1PY 0.01649 0.36536 0.37384 0.11161 -0.03295 4 1PZ -0.00649 0.01732 0.01651 -0.00323 0.00020 5 2 C 1S -0.17176 0.11810 -0.15494 0.27779 -0.21021 6 1PX 0.39274 -0.16387 0.36030 0.15805 -0.21155 7 1PY -0.15133 0.12312 -0.02819 0.28441 -0.10618 8 1PZ -0.00506 0.00582 -0.00885 0.01505 -0.00297 9 3 C 1S 0.15737 -0.38177 0.19715 -0.19048 0.22547 10 1PX 0.40019 -0.17061 0.25981 0.01389 -0.23196 11 1PY -0.11732 -0.27555 -0.14074 0.12272 -0.07178 12 1PZ -0.03440 0.00544 -0.00665 -0.00928 0.01050 13 4 C 1S 0.15720 0.38178 -0.19715 -0.19053 -0.22541 14 1PX 0.40021 0.17068 -0.25988 0.01385 0.23188 15 1PY 0.11769 -0.27556 -0.14073 -0.12274 -0.07174 16 1PZ 0.03440 0.00540 -0.00666 0.00930 0.01053 17 5 C 1S -0.17176 -0.11812 0.15494 0.27781 0.21023 18 1PX 0.39273 0.16394 -0.36037 0.15801 0.21152 19 1PY 0.15141 0.12313 -0.02818 -0.28444 -0.10616 20 1PZ 0.00505 0.00585 -0.00877 -0.01511 -0.00297 21 6 C 1S 0.01014 -0.18160 -0.15350 -0.17653 -0.34070 22 1PX 0.12780 0.03531 -0.12024 0.35814 0.15422 23 1PY -0.01630 0.36535 0.37386 -0.11160 -0.03290 24 1PZ 0.00649 0.01732 0.01651 0.00321 0.00018 25 7 H 1S 0.13963 -0.01102 0.10528 -0.11128 -0.05395 26 8 H 1S -0.16766 0.07620 -0.07812 -0.13137 -0.15832 27 9 H 1S -0.00600 0.03570 0.13264 0.06760 0.06661 28 10 C 1S 0.05353 0.06408 -0.03839 0.12354 -0.16841 29 1PX 0.15109 0.03525 0.01828 0.07692 -0.26097 30 1PY 0.01295 -0.01938 -0.05291 0.17229 -0.14083 31 1PZ 0.00002 0.00025 -0.00308 -0.00160 0.01462 32 11 C 1S 0.05354 -0.06405 0.03836 0.12353 0.16833 33 1PX 0.15107 -0.03522 -0.01830 0.07698 0.26091 34 1PY -0.01290 -0.01939 -0.05288 -0.17227 -0.14078 35 1PZ -0.00001 0.00028 -0.00307 0.00162 0.01464 36 12 H 1S -0.00615 -0.03570 -0.13264 0.06760 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1PY -0.12620 -0.12616 0.10248 -0.13535 0.04881 16 1PZ 0.01783 0.00777 -0.00646 -0.00346 -0.00162 17 5 C 1S -0.17965 -0.12858 -0.10267 0.24107 0.24810 18 1PX -0.03975 -0.18377 0.09861 -0.02885 0.07269 19 1PY -0.10640 0.07692 -0.31614 0.10124 0.15706 20 1PZ -0.00874 0.00018 -0.01096 0.00354 0.00808 21 6 C 1S -0.12931 0.30582 -0.08708 -0.07680 0.08877 22 1PX -0.24347 0.04424 0.06963 0.02685 0.25996 23 1PY -0.06916 0.11256 -0.03277 -0.07227 -0.10006 24 1PZ -0.00573 0.00571 -0.00127 -0.00250 -0.00222 25 7 H 1S 0.08009 -0.11834 0.14269 0.34439 0.24139 26 8 H 1S 0.33537 0.30900 0.01592 0.06431 0.21716 27 9 H 1S 0.24080 -0.02321 0.36131 -0.25929 0.31010 28 10 C 1S 0.10923 -0.09416 -0.07834 -0.01946 0.01442 29 1PX 0.25977 -0.27753 -0.04648 0.30446 0.18260 30 1PY 0.15121 -0.15852 -0.30813 -0.23866 -0.19495 31 1PZ -0.01058 0.01672 0.00450 -0.01460 -0.00908 32 11 C 1S 0.10928 0.09416 -0.07825 -0.01945 -0.01442 33 1PX 0.25989 0.27752 -0.04658 0.30385 -0.18327 34 1PY -0.15128 -0.15862 0.30782 0.23802 -0.19590 35 1PZ 0.01061 0.01675 -0.00454 0.01456 -0.00909 36 12 H 1S 0.24073 0.02294 0.36111 -0.25991 -0.30975 37 13 H 1S 0.33534 -0.30899 0.01556 0.06382 -0.21747 38 14 H 1S 0.05299 0.06940 -0.24635 -0.20774 0.21139 39 15 H 1S 0.08012 0.11829 0.14241 0.34356 -0.24229 40 16 H 1S 0.05296 -0.06929 -0.24659 -0.20837 -0.21050 36 37 38 39 40 V V V V V Eigenvalues -- 0.22528 0.22714 0.23029 0.23127 0.24277 1 1 C 1S -0.24881 0.05368 0.06181 0.18436 0.04219 2 1PX -0.08848 -0.34999 0.11704 0.01779 -0.11777 3 1PY 0.19818 0.18086 0.07313 -0.14182 0.00918 4 1PZ 0.00981 0.01126 0.00197 -0.00747 0.00120 5 2 C 1S 0.11129 -0.02064 0.19999 -0.08178 -0.10522 6 1PX 0.19818 -0.05008 -0.01973 -0.17127 -0.01023 7 1PY -0.09146 -0.33538 -0.13805 -0.01002 -0.08532 8 1PZ -0.00626 -0.01363 -0.00454 0.00443 -0.00246 9 3 C 1S 0.09949 0.03291 0.08534 -0.14479 -0.00816 10 1PX 0.03180 0.10779 -0.09693 0.10461 0.20787 11 1PY -0.06067 0.05354 0.23258 0.14260 0.06800 12 1PZ -0.00300 -0.00234 0.00313 -0.00783 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1S 0.84359 39 15 H 1S 0.84173 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138164 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169421 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169425 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138156 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 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 0.841727 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853864 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849221 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366125 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366114 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849221 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 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853867 0.000000 0.000000 0.000000 14 H 0.000000 0.843589 0.000000 0.000000 15 H 0.000000 0.000000 0.841731 0.000000 16 H 0.000000 0.000000 0.000000 0.843591 Mulliken charges: 1 1 C -0.138164 2 C -0.169421 3 C 0.062111 4 C 0.062106 5 C -0.169425 6 C -0.138156 7 H 0.158273 8 H 0.146136 9 H 0.150779 10 C -0.366125 11 C -0.366114 12 H 0.150779 13 H 0.146133 14 H 0.156411 15 H 0.158269 16 H 0.156409 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007972 2 C -0.018642 3 C 0.062111 4 C 0.062106 5 C -0.018647 6 C 0.007977 10 C -0.051443 11 C -0.051434 APT charges: 1 1 C -0.153331 2 C -0.193563 3 C 0.072299 4 C 0.072296 5 C -0.193577 6 C -0.153309 7 H 0.165770 8 H 0.178325 9 H 0.172967 10 C -0.463560 11 C -0.463548 12 H 0.172968 13 H 0.178322 14 H 0.221068 15 H 0.165759 16 H 0.221064 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024994 2 C -0.020596 3 C 0.072299 4 C 0.072296 5 C -0.020609 6 C 0.025013 10 C -0.076725 11 C -0.076721 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= -0.0001 Z= 0.0003 Tot= 0.2479 N-N= 1.866716021051D+02 E-N=-3.231402714968D+02 KE=-2.480832362741D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086380 -1.081362 2 O -1.009303 -1.000022 3 O -0.986841 -0.982647 4 O -0.899665 -0.888745 5 O -0.832840 -0.832124 6 O -0.764025 -0.752246 7 O -0.716725 -0.712577 8 O -0.625552 -0.604281 9 O -0.602079 -0.556388 10 O -0.589483 -0.589899 11 O -0.524698 -0.505985 12 O -0.520405 -0.476379 13 O -0.503787 -0.506355 14 O -0.489184 -0.472928 15 O -0.483744 -0.467974 16 O -0.445114 -0.422640 17 O -0.423415 -0.419339 18 O -0.396230 -0.399770 19 O -0.394724 -0.394826 20 O -0.315818 -0.337673 21 V -0.024914 -0.290963 22 V 0.042021 -0.252202 23 V 0.042286 -0.247919 24 V 0.098080 -0.215805 25 V 0.143745 -0.196628 26 V 0.146547 -0.192285 27 V 0.157603 -0.207683 28 V 0.171012 -0.177314 29 V 0.192534 -0.180304 30 V 0.200481 -0.188932 31 V 0.201443 -0.206497 32 V 0.214872 -0.188788 33 V 0.217918 -0.200775 34 V 0.220682 -0.217581 35 V 0.222241 -0.214219 36 V 0.225284 -0.214940 37 V 0.227144 -0.182277 38 V 0.230289 -0.198156 39 V 0.231273 -0.222028 40 V 0.242768 -0.220052 Total kinetic energy from orbitals=-2.480832362741D+01 Exact polarizability: 107.225 0.000 101.714 0.001 -1.223 13.262 Approx polarizability: 84.661 0.000 65.347 0.000 -0.380 8.573 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 --- -1.9367 -1.3541 -0.7683 0.0150 0.1173 0.2228 Low frequencies --- 14.7035 194.2777 336.6059 Diagonal vibrational polarizability: 2.8305232 2.6685445 10.7894501 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 -- 14.6945 194.2777 336.6059 Red. masses -- 3.1295 3.1777 2.5198 Frc consts -- 0.0004 0.0707 0.1682 IR Inten -- 0.0010 0.8190 0.0654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.12 0.00 0.01 -0.16 0.02 0.00 -0.01 2 6 0.01 -0.01 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 -0.01 0.15 0.06 0.00 0.00 5 6 0.01 0.01 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.01 0.00 -0.12 0.00 0.01 -0.16 0.02 0.00 0.01 7 1 -0.02 -0.01 -0.40 -0.02 0.00 -0.28 0.01 0.49 -0.01 8 1 0.01 -0.01 0.24 -0.01 0.02 -0.34 0.03 0.01 -0.03 9 1 0.01 -0.01 0.35 0.01 -0.01 0.40 0.02 -0.03 -0.01 10 6 -0.01 0.00 -0.23 -0.02 0.00 -0.13 -0.09 0.23 0.00 11 6 -0.01 0.00 0.23 0.02 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.01 0.01 -0.35 -0.01 -0.01 0.40 0.02 0.03 0.01 13 1 0.01 0.01 -0.24 0.01 0.02 -0.34 0.03 -0.01 0.03 14 1 -0.01 0.00 0.25 0.03 0.00 -0.22 -0.36 -0.24 0.00 15 1 -0.02 0.01 0.40 0.02 0.00 -0.28 0.01 -0.49 0.01 16 1 -0.01 0.00 -0.25 -0.03 0.00 -0.22 -0.36 0.24 0.00 4 5 6 A A A Frequencies -- 386.4441 408.1010 420.2723 Red. masses -- 2.0946 2.2996 2.9412 Frc consts -- 0.1843 0.2257 0.3061 IR Inten -- 0.0031 8.5932 2.5473 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 -0.02 -0.01 0.04 0.00 -0.12 -0.01 2 6 0.00 0.00 -0.09 -0.04 0.03 -0.11 -0.06 0.02 0.03 3 6 0.00 0.00 -0.10 -0.02 0.03 0.19 0.03 0.18 -0.04 4 6 0.00 0.00 0.10 0.02 0.03 0.19 -0.03 0.18 -0.04 5 6 0.00 0.00 0.09 0.04 0.03 -0.11 0.06 0.02 0.03 6 6 0.00 0.01 -0.17 0.02 -0.01 0.04 0.00 -0.12 -0.01 7 1 0.02 0.02 0.30 -0.01 -0.11 0.12 0.06 -0.30 -0.04 8 1 0.00 -0.03 0.58 -0.04 -0.04 -0.02 -0.03 -0.18 0.00 9 1 0.00 0.00 -0.10 -0.06 0.04 -0.43 -0.21 0.01 0.13 10 6 0.00 0.01 0.03 0.01 -0.03 -0.06 0.17 -0.03 0.00 11 6 0.00 -0.01 -0.03 -0.01 -0.03 -0.06 -0.17 -0.03 0.00 12 1 0.00 0.00 0.10 0.06 0.04 -0.43 0.21 0.01 0.13 13 1 0.00 0.03 -0.58 0.04 -0.04 -0.02 0.03 -0.18 0.00 14 1 -0.02 -0.01 0.13 -0.07 -0.04 -0.46 -0.46 -0.04 0.07 15 1 0.02 -0.02 -0.30 0.01 -0.11 0.12 -0.06 -0.30 -0.04 16 1 -0.02 0.01 -0.13 0.07 -0.04 -0.46 0.46 -0.04 0.07 7 8 9 A A A Frequencies -- 475.9625 553.4018 576.3441 Red. masses -- 4.5624 6.5684 1.0735 Frc consts -- 0.6090 1.1852 0.2101 IR Inten -- 0.7147 0.8426 12.2911 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 3 6 0.19 0.01 0.06 -0.16 0.02 0.01 0.00 0.00 -0.05 4 6 -0.19 0.01 0.06 -0.16 -0.02 -0.01 0.00 0.00 -0.05 5 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 6 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 7 1 0.20 0.39 0.03 -0.17 -0.02 -0.08 0.03 0.00 0.48 8 1 0.23 0.04 -0.01 0.15 -0.20 0.03 0.00 0.00 0.11 9 1 0.08 -0.10 -0.11 0.03 0.33 -0.07 0.01 -0.01 0.25 10 6 0.11 0.17 -0.02 -0.16 -0.02 0.01 0.00 0.00 0.01 11 6 -0.11 0.17 -0.02 -0.16 0.02 -0.01 0.00 0.00 0.01 12 1 -0.08 -0.10 -0.11 0.03 -0.33 0.07 -0.01 -0.01 0.25 13 1 -0.23 0.04 -0.01 0.15 0.20 -0.03 0.00 0.00 0.11 14 1 0.13 0.18 -0.14 -0.15 0.02 -0.10 0.02 0.00 -0.43 15 1 -0.20 0.39 0.03 -0.17 0.02 0.09 -0.03 0.00 0.48 16 1 -0.13 0.18 -0.14 -0.15 -0.02 0.10 -0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.2763 707.5525 805.0077 Red. masses -- 1.1262 2.6690 1.2928 Frc consts -- 0.2351 0.7872 0.4936 IR Inten -- 0.0464 0.0524 71.1517 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.04 0.00 0.00 0.07 -0.03 0.01 0.05 2 6 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 -0.02 0.07 3 6 -0.01 0.00 -0.03 0.01 0.00 0.26 0.01 0.00 -0.06 4 6 -0.01 0.00 0.03 0.01 0.00 -0.26 -0.01 0.00 -0.06 5 6 0.00 -0.01 -0.05 0.00 0.00 0.02 0.00 -0.02 0.07 6 6 0.01 0.00 0.04 0.00 0.00 -0.07 0.03 0.01 0.05 7 1 0.02 0.00 0.48 0.00 -0.01 0.08 0.02 0.01 0.16 8 1 0.00 0.00 -0.12 0.00 0.00 0.06 -0.03 0.03 -0.59 9 1 0.01 0.00 0.20 -0.02 0.02 -0.48 0.00 0.00 -0.32 10 6 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.03 -0.01 0.01 0.00 12 1 0.01 0.00 -0.20 -0.02 -0.02 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.03 0.03 -0.59 14 1 -0.03 0.00 0.45 -0.01 0.00 0.43 -0.01 0.01 -0.06 15 1 0.02 0.00 -0.48 0.00 0.01 -0.08 -0.02 0.01 0.16 16 1 -0.03 0.00 -0.45 -0.01 0.00 -0.43 0.01 0.01 -0.06 13 14 15 A A A Frequencies -- 818.0613 836.8720 895.6903 Red. masses -- 5.3954 3.4442 1.5251 Frc consts -- 2.1274 1.4212 0.7209 IR Inten -- 3.7640 0.7329 0.0350 Atom AN X Y Z X Y Z X Y Z 1 6 0.29 -0.16 0.01 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.21 0.03 -0.12 0.16 0.01 0.00 0.00 -0.10 3 6 -0.13 0.01 -0.03 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 -0.03 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.21 0.03 -0.12 -0.16 -0.01 0.00 0.00 0.10 6 6 -0.29 -0.16 0.01 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.20 -0.21 0.09 0.03 -0.11 -0.01 0.00 0.01 -0.10 8 1 0.31 -0.04 -0.21 -0.14 -0.11 0.01 0.01 -0.02 0.39 9 1 -0.09 0.20 -0.11 -0.26 0.15 0.04 0.01 -0.02 0.56 10 6 -0.14 -0.05 0.01 0.12 0.15 -0.01 0.00 0.00 0.00 11 6 0.14 -0.05 0.01 0.12 -0.15 0.01 0.00 0.00 0.00 12 1 0.09 0.20 -0.11 -0.26 -0.15 -0.04 0.01 0.02 -0.56 13 1 -0.31 -0.04 -0.21 -0.14 0.11 -0.01 0.01 0.02 -0.39 14 1 0.01 -0.06 -0.01 0.49 -0.13 0.02 -0.02 0.00 0.06 15 1 0.20 -0.21 0.09 0.03 0.11 0.01 0.00 -0.01 0.10 16 1 -0.01 -0.06 -0.01 0.49 0.13 -0.02 -0.02 0.00 -0.06 16 17 18 A A A Frequencies -- 951.9411 953.9191 958.8936 Red. masses -- 1.5674 1.5641 1.4506 Frc consts -- 0.8368 0.8386 0.7859 IR Inten -- 6.0305 2.7010 0.0526 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 2 6 0.05 -0.08 -0.01 -0.05 0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.01 0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 -0.03 0.01 0.00 0.00 0.08 7 1 -0.27 -0.44 0.02 0.25 0.42 -0.02 -0.02 -0.03 -0.10 8 1 0.08 0.05 0.01 -0.08 -0.16 -0.04 0.00 0.03 -0.42 9 1 0.05 -0.07 0.00 -0.11 0.08 0.05 0.02 -0.03 0.54 10 6 -0.09 0.08 0.00 0.07 -0.08 0.00 -0.01 0.01 0.01 11 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.01 0.01 0.01 12 1 0.06 0.07 0.00 0.11 0.08 0.05 -0.02 -0.03 0.54 13 1 0.08 -0.05 -0.02 0.08 -0.16 -0.04 0.00 0.03 -0.42 14 1 0.43 -0.04 0.01 0.42 -0.04 0.02 -0.03 0.00 -0.03 15 1 -0.27 0.45 -0.02 -0.25 0.41 -0.02 0.02 -0.03 -0.10 16 1 0.43 0.04 -0.01 -0.43 -0.04 0.02 0.03 0.00 -0.03 19 20 21 A A A Frequencies -- 983.7247 1029.1305 1036.7509 Red. masses -- 1.6674 1.3926 1.3613 Frc consts -- 0.9507 0.8690 0.8621 IR Inten -- 0.0001 0.2664 187.3923 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 -0.01 0.14 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 0.01 0.07 0.03 0.01 0.49 -0.03 0.00 -0.49 8 1 0.01 -0.02 0.57 0.00 0.00 -0.02 0.00 0.00 0.01 9 1 -0.01 0.02 -0.37 0.00 0.00 0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 -0.01 0.00 -0.12 0.01 0.00 0.12 11 6 0.00 0.00 0.01 -0.01 0.00 0.12 -0.01 0.00 0.12 12 1 -0.01 -0.02 0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 13 1 0.01 0.02 -0.57 0.00 0.00 0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.05 0.02 0.00 -0.49 0.02 0.00 -0.49 15 1 0.01 -0.01 -0.07 0.03 -0.01 -0.49 0.03 0.00 -0.48 16 1 0.00 0.00 0.05 0.02 0.00 0.48 -0.02 0.00 -0.49 22 23 24 A A A Frequencies -- 1098.8529 1163.4520 1194.3765 Red. masses -- 1.8782 1.4189 1.0637 Frc consts -- 1.3362 1.1316 0.8940 IR Inten -- 3.3489 16.1224 3.3895 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 -0.04 0.01 0.04 0.08 -0.01 0.02 0.04 0.00 8 1 0.03 0.34 0.01 0.26 0.50 0.02 0.29 0.56 0.02 9 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.01 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 -0.01 13 1 0.03 -0.34 -0.01 -0.26 0.50 0.02 0.29 -0.56 -0.02 14 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 15 1 -0.03 0.04 -0.01 -0.04 0.08 -0.01 0.02 -0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.5848 1314.8318 1330.3854 Red. masses -- 1.3568 1.2501 1.1737 Frc consts -- 1.2844 1.2733 1.2239 IR Inten -- 0.0150 7.4063 33.0312 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.04 0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 8 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 9 1 0.67 -0.04 -0.02 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.67 -0.04 -0.02 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 14 1 0.14 -0.02 0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 15 1 -0.04 0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 16 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 28 29 30 A A A Frequencies -- 1354.4715 1377.8988 1414.6660 Red. masses -- 1.5156 1.7692 6.0116 Frc consts -- 1.6382 1.9790 7.0885 IR Inten -- 2.1036 4.1308 23.2479 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 -0.01 0.00 0.21 0.01 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.01 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 -0.01 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.01 6 6 0.03 -0.05 0.00 0.02 0.12 0.01 0.00 -0.21 -0.01 7 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 8 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.24 -0.36 -0.02 9 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.08 0.06 0.00 13 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.24 0.36 0.02 14 1 0.34 0.04 0.02 -0.34 -0.04 -0.02 -0.23 -0.02 -0.01 15 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 -0.34 0.04 0.02 -0.34 0.04 0.02 -0.23 0.02 0.01 31 32 33 A A A Frequencies -- 1715.8448 1748.8432 1749.1675 Red. masses -- 10.1033 9.4617 9.7364 Frc consts -- 17.5255 17.0498 17.5514 IR Inten -- 0.3213 0.9234 1.3487 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 -0.26 -0.15 0.00 -0.09 -0.10 0.00 2 6 0.40 0.18 0.00 0.23 0.11 0.00 0.06 0.06 0.00 3 6 -0.14 -0.07 0.01 0.33 0.20 -0.02 0.35 0.30 -0.02 4 6 -0.14 0.07 -0.01 -0.29 0.17 -0.01 0.38 -0.31 0.02 5 6 0.40 -0.18 0.00 -0.22 0.11 0.00 0.08 -0.07 0.00 6 6 -0.31 0.30 0.01 0.25 -0.14 0.00 -0.12 0.11 0.00 7 1 0.03 -0.01 0.00 -0.17 0.10 0.01 -0.17 0.09 0.01 8 1 -0.22 -0.05 0.00 -0.05 0.19 0.01 -0.08 -0.01 0.00 9 1 -0.04 0.17 0.01 0.04 0.11 0.00 0.11 0.07 0.00 10 6 0.07 0.06 0.00 -0.29 -0.18 0.02 -0.30 -0.20 0.02 11 6 0.07 -0.06 0.00 0.26 -0.16 0.01 -0.32 0.22 -0.02 12 1 -0.04 -0.17 -0.01 -0.03 0.11 0.00 0.11 -0.08 0.00 13 1 -0.22 0.05 0.00 0.04 0.19 0.01 -0.08 -0.01 0.00 14 1 0.01 -0.06 0.00 -0.03 -0.16 0.00 -0.02 0.20 0.00 15 1 0.03 0.01 0.00 0.15 0.09 0.01 -0.19 -0.10 -0.01 16 1 0.01 0.06 0.00 0.03 -0.18 0.00 -0.02 -0.18 0.00 34 35 36 A A A Frequencies -- 1766.1035 2727.0985 2727.2914 Red. masses -- 9.7989 1.0943 1.0955 Frc consts -- 18.0077 4.7948 4.8011 IR Inten -- 0.0320 38.5859 41.7838 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 6 0.34 -0.13 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.05 0.00 0.60 -0.22 -0.03 0.34 -0.12 -0.02 8 1 0.03 -0.19 -0.01 0.03 -0.02 0.00 0.01 0.00 0.00 9 1 0.10 -0.15 -0.01 0.00 0.10 0.00 0.00 0.04 0.00 10 6 -0.19 -0.12 0.01 -0.04 0.06 0.00 -0.03 0.04 0.00 11 6 0.19 -0.12 0.01 0.02 0.04 0.00 -0.04 -0.06 0.00 12 1 -0.10 -0.15 -0.01 0.00 0.07 0.00 0.00 -0.09 0.00 13 1 -0.03 -0.19 -0.01 -0.03 -0.01 0.00 0.02 0.01 0.00 14 1 -0.02 -0.13 0.00 0.03 -0.33 0.00 -0.05 0.57 -0.01 15 1 0.10 0.05 0.00 -0.34 -0.12 -0.02 0.60 0.22 0.03 16 1 0.02 -0.13 0.00 -0.05 -0.57 0.00 -0.03 -0.32 0.00 37 38 39 A A A Frequencies -- 2745.0828 2748.7179 2755.6817 Red. masses -- 1.0700 1.0693 1.0734 Frc consts -- 4.7506 4.7598 4.8024 IR Inten -- 95.4546 39.9451 100.1056 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 8 1 0.40 -0.20 -0.01 0.32 -0.16 -0.01 0.49 -0.24 -0.02 9 1 0.01 0.54 0.02 0.01 0.60 0.03 -0.01 -0.45 -0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.53 0.02 0.01 -0.61 -0.03 0.01 -0.44 -0.02 13 1 -0.40 -0.20 -0.01 0.32 0.16 0.01 -0.48 -0.24 -0.02 14 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4852 2782.0804 2789.0229 Red. masses -- 1.0802 1.0544 1.0545 Frc consts -- 4.8641 4.8082 4.8329 IR Inten -- 189.2099 238.0760 116.5774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 7 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 -0.42 0.18 0.02 8 1 0.54 -0.27 -0.02 -0.03 0.02 0.00 0.06 -0.03 0.00 9 1 -0.01 -0.35 -0.02 0.00 0.02 0.00 0.00 -0.06 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 0.04 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 0.04 -0.03 0.00 12 1 -0.01 0.35 0.02 0.00 0.02 0.00 0.00 0.07 0.00 13 1 0.54 0.27 0.02 0.03 0.02 0.00 0.06 0.03 0.00 14 1 0.00 -0.06 0.00 -0.01 0.52 0.00 -0.01 0.52 0.00 15 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 -0.43 -0.19 -0.02 16 1 0.00 0.06 0.00 0.01 0.52 0.00 -0.01 -0.52 0.00 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 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: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.19618 766.046701325.50826 X 1.00000 0.00001 0.00000 Y -0.00001 1.00000 0.00033 Z 0.00000 -0.00033 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15434 0.11307 0.06534 Rotational constants (GHZ): 3.21588 2.35592 1.36155 Zero-point vibrational energy 325832.0 (Joules/Mol) 77.87573 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.14 279.52 484.30 556.01 587.17 (Kelvin) 604.68 684.80 796.22 829.23 856.47 1018.01 1158.23 1177.01 1204.07 1288.70 1369.63 1372.48 1379.63 1415.36 1480.69 1491.65 1581.00 1673.95 1718.44 1823.77 1891.75 1914.13 1948.78 1982.49 2035.39 2468.71 2516.19 2516.66 2541.03 3923.68 3923.96 3949.56 3954.79 3964.81 3977.47 4002.79 4012.78 Zero-point correction= 0.124103 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091632 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218510 Sum of electronic and thermal Enthalpies= 0.219454 Sum of electronic and thermal Free Energies= 0.178923 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.341 27.507 85.304 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.546 17.632 Vibration 1 0.593 1.986 7.246 Vibration 2 0.635 1.848 2.187 Vibration 3 0.717 1.602 1.228 Vibration 4 0.755 1.499 1.014 Vibration 5 0.773 1.453 0.933 Vibration 6 0.783 1.426 0.891 Vibration 7 0.833 1.303 0.721 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.711916D-42 -42.147571 -97.048369 Total V=0 0.862313D+15 14.935665 34.390639 Vib (Bot) 0.631407D-55 -55.199691 -127.101985 Vib (Bot) 1 0.140993D+02 1.149197 2.646123 Vib (Bot) 2 0.102856D+01 0.012229 0.028158 Vib (Bot) 3 0.552819D+00 -0.257417 -0.592725 Vib (Bot) 4 0.465751D+00 -0.331846 -0.764104 Vib (Bot) 5 0.434141D+00 -0.362369 -0.834387 Vib (Bot) 6 0.417712D+00 -0.379123 -0.872963 Vib (Bot) 7 0.352601D+00 -0.452717 -1.042419 Vib (Bot) 8 0.282651D+00 -0.548749 -1.263542 Vib (Bot) 9 0.265362D+00 -0.576162 -1.326661 Vib (Bot) 10 0.252059D+00 -0.598498 -1.378092 Vib (V=0) 0.764795D+02 1.883545 4.337023 Vib (V=0) 1 0.146081D+02 1.164595 2.681578 Vib (V=0) 2 0.164365D+01 0.215809 0.496918 Vib (V=0) 3 0.124539D+01 0.095306 0.219450 Vib (V=0) 4 0.118332D+01 0.073102 0.168323 Vib (V=0) 5 0.116218D+01 0.065272 0.150295 Vib (V=0) 6 0.115152D+01 0.061273 0.141086 Vib (V=0) 7 0.111182D+01 0.046036 0.106001 Vib (V=0) 8 0.107436D+01 0.031151 0.071727 Vib (V=0) 9 0.106605D+01 0.027779 0.063964 Vib (V=0) 10 0.105994D+01 0.025282 0.058213 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270223D+06 5.431723 12.507004 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014529 -0.000010197 0.000012528 2 6 0.000010339 0.000007127 0.000033603 3 6 -0.000010069 0.000013530 -0.000027676 4 6 0.000008868 -0.000031619 0.000012233 5 6 -0.000006215 0.000000344 0.000001187 6 6 -0.000009923 -0.000003414 -0.000023796 7 1 0.000008579 0.000020518 -0.000009687 8 1 -0.000008963 0.000005127 -0.000007386 9 1 -0.000006109 -0.000003880 -0.000009586 10 6 -0.000016506 -0.000020848 0.000026588 11 6 -0.000005080 0.000034100 -0.000003662 12 1 -0.000000237 0.000010813 -0.000004542 13 1 0.000010955 0.000000414 0.000006166 14 1 0.000015556 -0.000001243 -0.000003463 15 1 -0.000017665 -0.000016809 0.000013993 16 1 0.000011941 -0.000003961 -0.000016499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034100 RMS 0.000014460 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029728 RMS 0.000007784 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00011 0.00751 0.00976 0.01697 0.01842 Eigenvalues --- 0.02030 0.02119 0.02312 0.02337 0.02895 Eigenvalues --- 0.03046 0.04435 0.04447 0.08567 0.08594 Eigenvalues --- 0.10409 0.10602 0.10766 0.10933 0.11203 Eigenvalues --- 0.11216 0.14611 0.14728 0.15331 0.16531 Eigenvalues --- 0.18470 0.26235 0.26376 0.26902 0.26947 Eigenvalues --- 0.27526 0.27966 0.28032 0.28094 0.37851 Eigenvalues --- 0.38712 0.39878 0.42562 0.66330 0.71791 Eigenvalues --- 0.75042 0.76624 Angle between quadratic step and forces= 79.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02532740 RMS(Int)= 0.00014661 Iteration 2 RMS(Cart)= 0.00025385 RMS(Int)= 0.00003381 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00002 2.54501 R2 2.75579 0.00000 0.00000 -0.00018 -0.00014 2.75565 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78444 -0.00001 0.00000 -0.00007 -0.00009 2.78435 R5 2.05975 0.00000 0.00000 0.00010 0.00010 2.05984 R6 2.81092 -0.00001 0.00000 -0.00004 -0.00007 2.81085 R7 2.53882 0.00000 0.00000 0.00017 0.00017 2.53899 R8 2.78440 0.00001 0.00000 -0.00004 -0.00005 2.78435 R9 2.53881 0.00002 0.00000 0.00018 0.00018 2.53899 R10 2.54499 0.00001 0.00000 0.00001 0.00002 2.54501 R11 2.05973 0.00001 0.00000 0.00011 0.00011 2.05984 R12 2.05728 0.00001 0.00000 0.00004 0.00004 2.05732 R13 2.04075 0.00000 0.00000 0.00006 0.00006 2.04081 R14 2.03999 0.00000 0.00000 -0.00003 -0.00003 2.03996 R15 2.03998 0.00000 0.00000 -0.00001 -0.00001 2.03996 R16 2.04068 0.00002 0.00000 0.00013 0.00013 2.04081 A1 2.10618 0.00000 0.00000 0.00004 0.00001 2.10619 A2 2.12950 0.00000 0.00000 -0.00007 -0.00005 2.12945 A3 2.04750 0.00000 0.00000 0.00003 0.00004 2.04755 A4 2.13154 0.00000 0.00000 0.00054 0.00045 2.13199 A5 2.12095 0.00000 0.00000 -0.00038 -0.00034 2.12061 A6 2.03068 0.00000 0.00000 -0.00015 -0.00011 2.03057 A7 2.04396 0.00000 0.00000 0.00065 0.00052 2.04448 A8 2.09695 0.00000 0.00000 -0.00068 -0.00062 2.09633 A9 2.14225 0.00000 0.00000 0.00005 0.00011 2.14236 A10 2.04396 0.00000 0.00000 0.00066 0.00052 2.04448 A11 2.14222 0.00000 0.00000 0.00007 0.00014 2.14236 A12 2.09698 -0.00001 0.00000 -0.00071 -0.00064 2.09633 A13 2.13155 0.00000 0.00000 0.00052 0.00044 2.13199 A14 2.03070 0.00000 0.00000 -0.00017 -0.00013 2.03057 A15 2.12092 0.00000 0.00000 -0.00035 -0.00031 2.12061 A16 2.10618 0.00000 0.00000 0.00004 0.00000 2.10619 A17 2.04749 0.00000 0.00000 0.00004 0.00006 2.04755 A18 2.12951 0.00000 0.00000 -0.00008 -0.00006 2.12945 A19 2.15886 -0.00002 0.00000 -0.00019 -0.00019 2.15867 A20 2.15351 -0.00001 0.00000 -0.00010 -0.00010 2.15341 A21 1.97081 0.00003 0.00000 0.00030 0.00030 1.97110 A22 2.15349 -0.00001 0.00000 -0.00007 -0.00007 2.15341 A23 2.15877 -0.00001 0.00000 -0.00011 -0.00011 2.15867 A24 1.97092 0.00002 0.00000 0.00018 0.00018 1.97110 D1 -0.00440 0.00000 0.00000 0.00179 0.00179 -0.00261 D2 -3.14002 -0.00001 0.00000 -0.00083 -0.00084 -3.14086 D3 3.13624 0.00001 0.00000 0.00237 0.00237 3.13861 D4 0.00062 0.00000 0.00000 -0.00026 -0.00026 0.00036 D5 -0.02555 0.00001 0.00000 0.01043 0.01043 -0.01512 D6 3.11684 0.00000 0.00000 0.00999 0.00999 3.12683 D7 3.11695 0.00000 0.00000 0.00988 0.00988 3.12683 D8 -0.02385 -0.00001 0.00000 0.00944 0.00944 -0.01441 D9 0.06030 -0.00001 0.00000 -0.02465 -0.02465 0.03564 D10 -3.07446 0.00000 0.00000 -0.02734 -0.02734 -3.10180 D11 -3.08697 0.00000 0.00000 -0.02215 -0.02216 -3.10913 D12 0.06146 0.00001 0.00000 -0.02485 -0.02485 0.03661 D13 -0.08518 0.00001 0.00000 0.03486 0.03486 -0.05032 D14 3.04925 0.00001 0.00000 0.03776 0.03776 3.08700 D15 3.04938 0.00001 0.00000 0.03763 0.03763 3.08700 D16 -0.09938 0.00000 0.00000 0.04052 0.04052 -0.05886 D17 3.13131 0.00000 0.00000 0.00419 0.00419 3.13549 D18 -0.00773 -0.00001 0.00000 0.00301 0.00301 -0.00472 D19 -0.00305 0.00001 0.00000 0.00134 0.00134 -0.00171 D20 3.14111 0.00000 0.00000 0.00016 0.00016 3.14127 D21 0.06039 0.00000 0.00000 -0.02474 -0.02474 0.03564 D22 -3.08651 0.00000 0.00000 -0.02262 -0.02262 -3.10913 D23 -3.07423 0.00000 0.00000 -0.02756 -0.02756 -3.10180 D24 0.06206 0.00000 0.00000 -0.02544 -0.02544 0.03661 D25 3.14121 0.00000 0.00000 0.00006 0.00006 3.14127 D26 -0.00292 0.00000 0.00000 0.00122 0.00122 -0.00171 D27 -0.00776 -0.00001 0.00000 0.00304 0.00304 -0.00472 D28 3.13129 0.00000 0.00000 0.00420 0.00420 3.13549 D29 -0.00449 0.00000 0.00000 0.00188 0.00188 -0.00261 D30 3.13626 0.00000 0.00000 0.00235 0.00235 3.13861 D31 -3.14051 0.00000 0.00000 -0.00034 -0.00035 -3.14086 D32 0.00024 0.00000 0.00000 0.00012 0.00012 0.00036 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.073832 0.001800 NO RMS Displacement 0.025327 0.001200 NO Predicted change in Energy=-6.315800D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C8H8|KSG115|18-Dec-2017|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,2.7208007568,-1.2087848672,-0.5465420039|C,1.627 7302682,-1.5480616683,0.1632666663|C,0.8263756503,-0.5499254162,0.8930 935359|C,1.227603862,0.8755185304,0.7526968536|C,2.4551409037,1.155281 0032,-0.0127572378|C,3.1553054384,0.1810879086,-0.6246788065|H,-0.8304 115496,-0.2609284519,2.2168955252|H,3.3143276077,-1.9485314327,-1.0810 838632|H,1.2914877313,-2.582577985,0.2322038337|C,-0.211277892,-0.9414 177844,1.6513567867|C,0.5176551494,1.8857238531,1.2822173649|H,2.76676 51281,2.1985382126,-0.0629872501|H,4.0593839597,0.3905747955,-1.193842 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223,0.00000621,-0.00000034,-0.00000119,0.00000992,0.00000341,0.0000238 0,-0.00000858,-0.00002052,0.00000969,0.00000896,-0.00000513,0.00000739 ,0.00000611,0.00000388,0.00000959,0.00001651,0.00002085,-0.00002659,0. 00000508,-0.00003410,0.00000366,0.00000024,-0.00001081,0.00000454,-0.0 0001095,-0.00000041,-0.00000617,-0.00001556,0.00000124,0.00000346,0.00 001766,0.00001681,-0.00001399,-0.00001194,0.00000396,0.00001650|||@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 18 19:25:01 2017.