Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8944. 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 24-Jan-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=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 -3.56579 -3.17719 -4.3454 C -2.19299 -3.17719 -4.3454 C -1.47106 -1.95207 -4.3454 C -2.18893 -0.72821 -4.34503 C -3.61034 -0.75758 -4.34488 C -4.28185 -1.95555 -4.34517 H -4.12653 -4.12354 -4.34548 H -1.6282 -4.12152 -4.34563 H -4.15758 0.19688 -4.3448 H -5.38148 -1.98192 -4.34507 C -1.50017 0.43892 -4.34493 H -0.88596 0.49052 -3.47029 H -2.1877 1.25879 -4.34681 C -0.11615 -1.92392 -4.34566 H 0.23008 -1.41029 -3.47318 H 0.2614 -2.92509 -4.34351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3728 estimate D2E/DX2 ! ! R2 R(1,6) 1.416 estimate D2E/DX2 ! ! R3 R(1,7) 1.1 estimate D2E/DX2 ! ! R4 R(2,3) 1.422 estimate D2E/DX2 ! ! R5 R(2,8) 1.1003 estimate D2E/DX2 ! ! R6 R(3,4) 1.4189 estimate D2E/DX2 ! ! R7 R(3,14) 1.3552 estimate D2E/DX2 ! ! R8 R(4,5) 1.4217 estimate D2E/DX2 ! ! R9 R(4,11) 1.3552 estimate D2E/DX2 ! ! R10 R(5,6) 1.3733 estimate D2E/DX2 ! ! R11 R(5,9) 1.1002 estimate D2E/DX2 ! ! R12 R(6,10) 1.1 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,13) 1.07 estimate D2E/DX2 ! ! R15 R(14,15) 1.07 estimate D2E/DX2 ! ! R16 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.3763 estimate D2E/DX2 ! ! A2 A(2,1,7) 120.6477 estimate D2E/DX2 ! ! A3 A(6,1,7) 118.976 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.5099 estimate D2E/DX2 ! ! A5 A(1,2,8) 120.8832 estimate D2E/DX2 ! ! A6 A(3,2,8) 118.6069 estimate D2E/DX2 ! ! A7 A(2,3,4) 119.0959 estimate D2E/DX2 ! ! A8 A(2,3,14) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,14) 119.2037 estimate D2E/DX2 ! ! A10 A(3,4,5) 119.2103 estimate D2E/DX2 ! ! A11 A(3,4,11) 119.0596 estimate D2E/DX2 ! ! A12 A(5,4,11) 121.73 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.4559 estimate D2E/DX2 ! ! A14 A(4,5,9) 118.6441 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.8999 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.3516 estimate D2E/DX2 ! ! A17 A(1,6,10) 119.0027 estimate D2E/DX2 ! ! A18 A(5,6,10) 120.6457 estimate D2E/DX2 ! ! A19 A(4,11,12) 109.4712 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.4712 estimate D2E/DX2 ! ! A21 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A22 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.011 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.9971 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.9952 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.009 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -0.0029 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -179.9936 estimate D2E/DX2 ! ! D7 D(7,1,6,5) 179.991 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 0.0003 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0171 estimate D2E/DX2 ! ! D10 D(1,2,3,14) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,14) -0.0011 estimate D2E/DX2 ! ! D13 D(2,3,4,5) -0.0096 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 179.9947 estimate D2E/DX2 ! ! D15 D(14,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(14,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,14,15) -120.1323 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -0.1323 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 59.8631 estimate D2E/DX2 ! ! D20 D(4,3,14,16) 179.863 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -0.004 estimate D2E/DX2 ! ! D22 D(3,4,5,9) -179.9878 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 179.9916 estimate D2E/DX2 ! ! D24 D(11,4,5,9) 0.0078 estimate D2E/DX2 ! ! D25 D(3,4,11,12) -60.1235 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 179.8765 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 119.8809 estimate D2E/DX2 ! ! D28 D(5,4,11,13) -0.1191 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.0104 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.999 estimate D2E/DX2 ! ! D31 D(9,5,6,1) 179.9938 estimate D2E/DX2 ! ! D32 D(9,5,6,10) -0.0156 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 -3.565795 -3.177193 -4.345405 2 6 0 -2.192994 -3.177193 -4.345405 3 6 0 -1.471056 -1.952072 -4.345405 4 6 0 -2.188926 -0.728206 -4.345035 5 6 0 -3.610342 -0.757579 -4.344881 6 6 0 -4.281847 -1.955554 -4.345171 7 1 0 -4.126526 -4.123539 -4.345485 8 1 0 -1.628205 -4.121515 -4.345633 9 1 0 -4.157583 0.196877 -4.344799 10 1 0 -5.381484 -1.981921 -4.345069 11 6 0 -1.500168 0.438918 -4.344925 12 1 0 -0.885964 0.490516 -3.470288 13 1 0 -2.187700 1.258794 -4.346815 14 6 0 -0.116148 -1.923918 -4.345656 15 1 0 0.230083 -1.410295 -3.473179 16 1 0 0.261400 -2.925093 -4.343507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.372801 0.000000 3 C 2.426696 1.422011 0.000000 4 C 2.809503 2.448990 1.418868 0.000000 5 C 2.420024 2.804177 2.450175 1.421719 0.000000 6 C 1.416027 2.419857 2.810793 2.426253 1.373340 7 H 1.099995 2.152700 3.430275 3.909294 3.405310 8 H 2.155458 1.100332 2.175127 3.439325 3.904476 9 H 3.425575 3.904351 3.440263 2.175176 1.100209 10 H 2.173799 3.405164 3.910542 3.429902 2.153127 11 C 4.164502 3.681884 2.391168 1.355200 2.425786 12 H 4.625950 3.990770 2.659774 1.987002 3.121680 13 H 4.645120 4.435991 3.289870 1.987002 2.467727 14 C 3.670253 2.425693 1.355200 2.392934 3.683712 15 H 4.276845 3.123141 1.987002 2.660260 3.991838 16 H 3.835489 2.467308 1.987002 3.290959 4.437173 6 7 8 9 10 6 C 0.000000 7 H 2.173542 0.000000 8 H 3.425376 2.498322 0.000000 9 H 2.156015 4.320528 5.004624 0.000000 10 H 1.099953 2.482226 4.320297 2.499019 0.000000 11 C 3.670318 5.264387 4.562231 2.668415 4.574393 12 H 4.275593 5.705849 4.752682 3.399188 5.204602 13 H 3.836339 5.720889 5.409322 2.237881 4.550000 14 C 4.165819 4.573999 2.667536 4.564095 5.265655 15 H 4.627655 5.206021 3.400754 4.753350 5.707595 16 H 4.645546 4.548645 2.236523 5.410555 5.721164 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.747303 0.000000 14 C 2.738340 2.681115 3.797497 0.000000 15 H 2.678302 2.204235 3.705800 1.070000 0.000000 16 H 3.797328 3.707471 4.847991 1.070000 1.747303 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 -1.826245 -0.709516 0.031691 2 6 0 -0.641743 -1.402250 -0.009017 3 6 0 0.599010 -0.708847 -0.051909 4 6 0 0.596825 0.710019 -0.051715 5 6 0 -0.644432 1.401925 -0.008896 6 6 0 -1.827990 0.706510 0.031735 7 1 0 -2.787317 -1.243587 0.064834 8 1 0 -0.630661 -2.502526 -0.009433 9 1 0 -0.635268 2.502096 -0.009325 10 1 0 -2.790090 1.238638 0.064907 11 6 0 1.779705 1.370094 -0.092497 12 1 0 2.365814 1.104860 0.762504 13 1 0 1.599883 2.424868 -0.088375 14 6 0 1.782263 -1.368245 -0.092831 15 1 0 2.370086 -1.099370 0.759853 16 1 0 1.603198 -2.423121 -0.084322 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4210969 2.4161883 1.4274724 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.451103574000 -1.340791251305 0.059886980239 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 -1.212718975113 -2.649868506597 -0.017040058469 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 1.131964828392 -1.339526880272 -0.098094708987 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 1.127835595767 1.341741226593 -0.097727105831 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 -1.217799512081 2.649255236899 -0.016811602357 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 -3.454399711027 1.335109879433 0.059969660107 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 -5.267266703991 -2.350039274756 0.122518630986 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 -1.191775795577 -4.729089188302 -0.017825258602 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 -1.200482010734 4.728275908862 -0.017621302257 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.272505176917 2.340685708161 0.122655952597 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 C11 Shell 11 SP 6 bf 29 - 32 3.363154303117 2.589102851307 -0.174793507560 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 33 - 33 4.470741246962 2.087882534715 1.440923502091 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 34 - 34 3.023341195592 4.582336057897 -0.167004813442 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 C14 Shell 14 SP 6 bf 35 - 38 3.367988697734 -2.585607596846 -0.175425438867 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 H15 Shell 15 S 6 bf 39 - 39 4.478812888303 -2.077507291622 1.435914331840 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 3.029604439629 -4.579034210233 -0.159346352866 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 189.1299587964 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=898175. 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) = 0.192210225254 A.U. after 15 cycles NFock= 14 Conv=0.73D-08 -V/T= 1.0077 ********************************************************************** 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 -- -1.12394 -1.03089 -1.00866 -0.89939 -0.84453 Alpha occ. eigenvalues -- -0.77975 -0.71255 -0.62206 -0.60622 -0.57614 Alpha occ. eigenvalues -- -0.53390 -0.52489 -0.49911 -0.49493 -0.47482 Alpha occ. eigenvalues -- -0.45459 -0.43496 -0.38744 -0.38504 -0.30428 Alpha virt. eigenvalues -- -0.05047 0.02669 0.02741 0.09058 0.14493 Alpha virt. eigenvalues -- 0.14876 0.16769 0.17190 0.18354 0.18959 Alpha virt. eigenvalues -- 0.19204 0.20505 0.20881 0.21451 0.21679 Alpha virt. eigenvalues -- 0.21931 0.22062 0.22592 0.24026 0.24799 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.12394 -1.03089 -1.00866 -0.89939 -0.84453 1 1 C 1S 0.26289 0.42355 -0.13651 -0.29900 0.29975 2 1PX 0.10713 0.04791 -0.07438 -0.07861 -0.19545 3 1PY 0.04561 0.08161 0.09854 0.20474 0.13454 4 1PZ -0.00265 -0.00177 0.00177 0.00257 0.00789 5 2 C 1S 0.31592 0.18722 -0.35441 -0.31647 -0.21336 6 1PX 0.04198 -0.17233 -0.06940 0.18735 -0.15098 7 1PY 0.11723 0.07449 -0.00289 -0.01275 -0.02644 8 1PZ 0.00060 0.00393 0.00039 -0.00548 0.01071 9 3 C 1S 0.44677 -0.22319 -0.31325 0.10305 -0.15659 10 1PX -0.03135 -0.20077 -0.00327 0.17148 0.26435 11 1PY 0.06333 -0.01867 0.22143 -0.06990 -0.06875 12 1PZ 0.01020 -0.00675 -0.00655 0.00347 0.01447 13 4 C 1S 0.44694 -0.22335 0.31303 -0.10302 -0.15658 14 1PX -0.03101 -0.20099 0.00258 -0.17148 0.26421 15 1PY -0.06332 0.01808 0.22136 -0.06964 0.06935 16 1PZ 0.01016 -0.00674 0.00653 -0.00346 0.01449 17 5 C 1S 0.31572 0.18659 0.35461 0.31675 -0.21346 18 1PX 0.04231 -0.17203 0.06930 -0.18732 -0.15072 19 1PY -0.11718 -0.07477 -0.00303 -0.01311 0.02622 20 1PZ 0.00059 0.00392 -0.00040 0.00548 0.01069 21 6 C 1S 0.26270 0.42313 0.13694 0.29953 0.29961 22 1PX 0.10716 0.04797 0.07420 0.07809 -0.19510 23 1PY -0.04549 -0.08178 0.09850 0.20467 -0.13508 24 1PZ -0.00264 -0.00177 -0.00176 -0.00254 0.00787 25 7 H 1S 0.06908 0.15220 -0.05376 -0.14917 0.19420 26 8 H 1S 0.09408 0.04600 -0.16135 -0.13171 -0.07790 27 9 H 1S 0.09400 0.04575 0.16133 0.13187 -0.07795 28 10 H 1S 0.06901 0.15202 0.05391 0.14943 0.19408 29 11 C 1S 0.22456 -0.29005 0.31800 -0.31144 0.28796 30 1PX -0.10655 0.06902 -0.12298 0.04385 0.05718 31 1PY -0.06417 0.06364 0.01292 -0.00929 0.00774 32 1PZ 0.02425 -0.03626 0.02995 -0.03823 0.06098 33 12 H 1S 0.09865 -0.14215 0.11734 -0.14025 0.18600 34 13 H 1S 0.08724 -0.10735 0.16788 -0.14838 0.13109 35 14 C 1S 0.22431 -0.28961 -0.31860 0.31177 0.28762 36 1PX -0.10648 0.06886 0.12302 -0.04377 0.05734 37 1PY 0.06405 -0.06367 0.01280 -0.00922 -0.00741 38 1PZ 0.02428 -0.03628 -0.03013 0.03836 0.06099 39 15 H 1S 0.09856 -0.14205 -0.11753 0.14037 0.18593 40 16 H 1S 0.08719 -0.10715 -0.16814 0.14857 0.13089 6 7 8 9 10 O O O O O Eigenvalues -- -0.77975 -0.71255 -0.62206 -0.60622 -0.57614 1 1 C 1S -0.07215 0.25473 -0.01886 0.02307 0.17563 2 1PX 0.09378 -0.09416 0.32794 -0.20259 -0.10977 3 1PY -0.18952 -0.16276 0.21388 0.28224 -0.07322 4 1PZ -0.00202 0.00377 0.00091 -0.01284 0.00204 5 2 C 1S 0.28118 -0.15559 -0.03794 -0.07168 -0.14991 6 1PX -0.02701 -0.29566 -0.02009 0.32136 0.03050 7 1PY -0.20775 0.00613 0.28834 0.04331 0.31158 8 1PZ 0.00424 0.01544 0.02179 -0.04795 -0.00994 9 3 C 1S -0.21283 -0.18169 -0.11340 0.05606 0.23639 10 1PX -0.03065 0.18582 -0.14476 -0.14940 0.07853 11 1PY -0.33778 0.11373 -0.02105 -0.25607 -0.09471 12 1PZ 0.00851 0.01314 0.05853 -0.08221 -0.02056 13 4 C 1S -0.21230 0.18218 -0.11328 0.05631 -0.23633 14 1PX -0.03180 -0.18590 -0.14491 -0.14994 -0.07800 15 1PY 0.33808 0.11295 0.02068 0.25575 -0.09441 16 1PZ 0.00851 -0.01315 0.05854 -0.08234 0.02008 17 5 C 1S 0.28155 0.15497 -0.03825 -0.07180 0.14995 18 1PX -0.02650 0.29575 -0.01977 0.32157 -0.03109 19 1PY 0.20765 0.00592 -0.28864 -0.04346 0.31148 20 1PZ 0.00420 -0.01543 0.02179 -0.04800 0.00970 21 6 C 1S -0.07292 -0.25485 -0.01864 0.02301 -0.17555 22 1PX 0.09349 0.09456 0.32824 -0.20165 0.11048 23 1PY 0.18920 -0.16314 -0.21296 -0.28282 -0.07398 24 1PZ -0.00201 -0.00377 0.00090 -0.01287 -0.00224 25 7 H 1S -0.02585 0.21502 -0.26829 0.03907 0.18243 26 8 H 1S 0.25086 -0.07498 -0.20355 -0.05503 -0.29866 27 9 H 1S 0.25100 0.07426 -0.20389 -0.05561 0.29863 28 10 H 1S -0.02638 -0.21531 -0.26804 0.03877 -0.18308 29 11 C 1S 0.16647 -0.25693 0.10565 -0.00177 0.04320 30 1PX 0.02959 -0.14736 0.17597 -0.17520 0.22791 31 1PY 0.17787 -0.05787 0.14434 0.23035 0.20551 32 1PZ 0.02959 -0.07308 0.09434 -0.13154 0.06039 33 12 H 1S 0.07871 -0.19640 0.15197 -0.18586 0.11000 34 13 H 1S 0.18877 -0.14280 0.12227 0.16701 0.15825 35 14 C 1S 0.16680 0.25671 0.10553 -0.00171 -0.04317 36 1PX 0.02989 0.14760 0.17603 -0.17538 -0.22852 37 1PY -0.17766 -0.05698 -0.14397 -0.23069 0.20565 38 1PZ 0.02984 0.07313 0.09428 -0.13091 -0.06096 39 15 H 1S 0.07875 0.19641 0.15169 -0.18616 -0.11018 40 16 H 1S 0.18889 0.14236 0.12229 0.16692 -0.15860 11 12 13 14 15 O O O O O Eigenvalues -- -0.53390 -0.52489 -0.49911 -0.49493 -0.47482 1 1 C 1S -0.03430 0.00359 0.03782 -0.04304 0.00926 2 1PX -0.23314 0.31708 0.12590 0.05808 0.06712 3 1PY 0.00812 0.03298 0.32200 0.01166 -0.23967 4 1PZ 0.16662 -0.00180 0.14684 0.01958 0.32129 5 2 C 1S 0.01900 0.08594 0.03340 0.04603 -0.05525 6 1PX 0.21908 -0.05488 0.04324 -0.06288 -0.13345 7 1PY -0.04587 0.39554 -0.12050 -0.12675 0.14917 8 1PZ 0.18028 0.02361 0.15414 0.05305 0.29172 9 3 C 1S 0.02404 -0.00562 -0.03548 0.04611 0.03631 10 1PX -0.23910 -0.18689 0.19388 0.15866 0.08599 11 1PY 0.05608 0.04041 -0.24406 0.01552 -0.02688 12 1PZ 0.30695 0.04877 0.16300 0.08500 0.19283 13 4 C 1S 0.02398 0.00567 -0.03437 -0.04665 0.03605 14 1PX -0.23971 0.18453 0.19630 -0.15702 0.08536 15 1PY -0.05700 0.03957 0.24446 0.01971 0.02694 16 1PZ 0.30787 -0.04720 0.16485 -0.08147 0.19216 17 5 C 1S 0.01998 -0.08585 0.03362 -0.04495 -0.05511 18 1PX 0.21843 0.05605 0.04278 0.06582 -0.13291 19 1PY 0.04475 0.39599 0.12333 -0.12416 -0.14945 20 1PZ 0.18072 -0.02270 0.15515 -0.04968 0.29106 21 6 C 1S -0.03483 -0.00389 0.03739 0.04340 0.00921 22 1PX -0.23071 -0.31915 0.12585 -0.05735 0.06643 23 1PY -0.00911 0.03220 -0.32167 0.00537 0.23979 24 1PZ 0.16664 0.00272 0.14720 -0.01608 0.32091 25 7 H 1S 0.13264 -0.21494 -0.18053 -0.06791 0.05920 26 8 H 1S 0.04512 -0.24281 0.10156 0.10608 -0.14676 27 9 H 1S 0.04449 0.24314 0.10350 -0.10381 -0.14670 28 10 H 1S 0.13062 0.21608 -0.18027 0.06539 0.05932 29 11 C 1S -0.06755 -0.03761 -0.06436 -0.01457 -0.01278 30 1PX 0.19320 -0.20223 -0.17488 -0.08174 -0.23347 31 1PY 0.03130 -0.03997 -0.25303 0.44179 0.16672 32 1PZ 0.27874 -0.12268 0.09093 -0.21953 -0.04036 33 12 H 1S 0.19848 -0.16187 -0.01889 -0.23192 -0.18567 34 13 H 1S -0.03353 -0.01567 -0.20735 0.33335 0.13129 35 14 C 1S -0.06787 0.03738 -0.06449 0.01309 -0.01280 36 1PX 0.19117 0.20423 -0.17601 0.08081 -0.23360 37 1PY -0.03239 -0.04108 0.24486 0.44784 -0.16587 38 1PZ 0.27604 0.12388 0.08622 0.22117 -0.03856 39 15 H 1S 0.19563 0.16298 -0.02299 0.23352 -0.18526 40 16 H 1S -0.03176 0.01660 -0.20103 -0.33790 0.13037 16 17 18 19 20 O O O O O Eigenvalues -- -0.45459 -0.43496 -0.38744 -0.38504 -0.30428 1 1 C 1S -0.02377 0.00351 -0.01201 0.00380 0.00532 2 1PX 0.30972 0.03504 -0.01963 0.05778 0.01648 3 1PY -0.00350 0.25081 -0.01802 -0.00557 -0.00814 4 1PZ -0.05266 0.14831 0.40292 0.27969 -0.27220 5 2 C 1S 0.00309 -0.02083 0.04276 -0.02837 -0.03668 6 1PX -0.32550 -0.07450 0.09032 -0.06383 -0.07584 7 1PY -0.01811 -0.27562 0.05195 -0.01186 -0.01898 8 1PZ -0.06907 0.10580 0.13529 0.47637 -0.31154 9 3 C 1S -0.02522 0.01147 -0.03452 -0.00442 0.00125 10 1PX 0.28129 0.04216 -0.07611 0.07792 0.04488 11 1PY 0.01969 0.38577 -0.06838 -0.01734 -0.02985 12 1PZ -0.12157 -0.02368 -0.38653 0.28326 0.21647 13 4 C 1S 0.02550 0.01178 -0.03444 0.00331 -0.00151 14 1PX -0.28204 0.03831 -0.07327 -0.08013 -0.04497 15 1PY 0.02374 -0.38549 0.06871 -0.01493 -0.02940 16 1PZ 0.12103 -0.02253 -0.37721 -0.29495 -0.21713 17 5 C 1S -0.00313 -0.02047 0.04184 0.02972 0.03696 18 1PX 0.32625 -0.07026 0.08805 0.06674 0.07633 19 1PY -0.02166 0.27446 -0.05119 -0.01345 -0.01914 20 1PZ 0.06716 0.10623 0.14873 -0.47294 0.31171 21 6 C 1S 0.02359 0.00387 -0.01196 -0.00417 -0.00538 22 1PX -0.31047 0.03175 -0.01776 -0.05840 -0.01656 23 1PY 0.00014 -0.25085 0.01812 -0.00509 -0.00817 24 1PZ 0.05028 0.14870 0.41045 -0.26814 0.27292 25 7 H 1S -0.24087 -0.12615 0.03036 -0.03539 -0.01985 26 8 H 1S 0.01340 0.23417 -0.02562 -0.00522 -0.00484 27 9 H 1S -0.01693 0.23352 -0.02561 0.00433 0.00472 28 10 H 1S 0.24300 -0.12306 0.02909 0.03634 0.01995 29 11 C 1S -0.07064 0.00042 0.09735 0.07939 0.14092 30 1PX 0.21451 0.06930 0.20284 0.20897 0.24734 31 1PY 0.05400 0.20822 -0.16142 -0.11848 -0.14094 32 1PZ 0.22544 -0.11157 -0.21779 -0.16554 -0.40905 33 12 H 1S 0.17416 -0.08103 0.08092 0.08368 -0.00134 34 13 H 1S -0.02288 0.18133 -0.08948 -0.06809 -0.05097 35 14 C 1S 0.07081 0.00132 0.09974 -0.07657 -0.14075 36 1PX -0.21558 0.06569 0.20882 -0.20243 -0.24605 37 1PY 0.05569 -0.20757 0.16363 -0.11277 -0.13933 38 1PZ -0.22425 -0.11353 -0.22460 0.16006 0.40945 39 15 H 1S -0.17316 -0.08350 0.08306 -0.08098 0.00141 40 16 H 1S 0.02070 0.18150 -0.09089 0.06497 0.05075 21 22 23 24 25 V V V V V Eigenvalues -- -0.05047 0.02669 0.02741 0.09058 0.14493 1 1 C 1S 0.00685 0.00256 0.00312 0.00035 0.06259 2 1PX 0.02037 -0.00864 0.02230 0.01285 -0.03719 3 1PY 0.00014 -0.00036 -0.00308 0.00559 0.31416 4 1PZ 0.29906 -0.25909 0.46796 0.36203 -0.00345 5 2 C 1S -0.03380 -0.01832 -0.01411 0.00684 0.07649 6 1PX -0.05999 -0.01060 -0.02589 -0.00169 0.06066 7 1PY -0.02446 -0.01233 -0.00914 0.00663 0.22403 8 1PZ -0.32491 0.46503 -0.19270 -0.36552 -0.00183 9 3 C 1S 0.01916 0.00605 -0.01443 0.02167 0.04844 10 1PX 0.00331 -0.01634 -0.01171 0.02259 0.05097 11 1PY 0.02082 0.01308 -0.01474 0.01428 0.47786 12 1PZ -0.24136 -0.35447 -0.38998 0.42750 -0.00904 13 4 C 1S 0.01897 0.00622 0.01424 -0.02156 -0.05202 14 1PX 0.00336 -0.01606 0.01196 -0.02249 -0.03794 15 1PY -0.02058 -0.01318 -0.01440 0.01425 0.47442 16 1PZ -0.24206 -0.34667 0.39693 -0.42718 0.00805 17 5 C 1S -0.03391 -0.01805 0.01450 -0.00685 -0.07290 18 1PX -0.06015 -0.01013 0.02612 0.00163 -0.04675 19 1PY 0.02442 0.01216 -0.00938 0.00668 0.22057 20 1PZ -0.32482 0.46934 0.18222 0.36520 0.00139 21 6 C 1S 0.00688 0.00251 -0.00318 -0.00032 -0.06144 22 1PX 0.02046 -0.00909 -0.02210 -0.01284 0.04369 23 1PY -0.00008 0.00032 -0.00310 0.00560 0.31570 24 1PZ 0.29997 -0.26915 -0.46206 -0.36178 0.00312 25 7 H 1S -0.01137 -0.00607 -0.00609 0.00366 0.09763 26 8 H 1S 0.00593 0.00017 -0.00280 0.00794 0.22319 27 9 H 1S 0.00588 0.00017 0.00278 -0.00795 -0.22296 28 10 H 1S -0.01140 -0.00596 0.00622 -0.00368 -0.09113 29 11 C 1S -0.12674 -0.07511 0.07917 -0.05932 -0.03143 30 1PX -0.19998 -0.12432 0.12858 -0.10604 0.11789 31 1PY 0.10518 0.05607 -0.05691 0.03915 0.11334 32 1PZ 0.40730 0.23727 -0.24539 0.16589 -0.03279 33 12 H 1S 0.07820 0.07302 -0.08339 0.08630 0.02397 34 13 H 1S 0.02669 0.01140 -0.00900 0.00262 -0.13665 35 14 C 1S -0.12649 -0.07671 -0.07782 0.05946 0.02797 36 1PX -0.19887 -0.12647 -0.12590 0.10598 -0.11207 37 1PY -0.10383 -0.05646 -0.05523 0.03865 0.11062 38 1PZ 0.40759 0.24281 0.24156 -0.16670 0.03551 39 15 H 1S 0.07791 0.07447 0.08176 -0.08613 -0.02776 40 16 H 1S 0.02688 0.01192 0.00914 -0.00307 0.13807 26 27 28 29 30 V V V V V Eigenvalues -- 0.14876 0.16769 0.17190 0.18354 0.18959 1 1 C 1S 0.03352 0.22731 -0.02942 0.18837 -0.10402 2 1PX 0.21855 -0.00548 -0.19847 0.31337 0.23984 3 1PY -0.04736 0.47238 0.18340 -0.12097 0.05588 4 1PZ -0.01150 -0.00104 0.00912 -0.00993 -0.00781 5 2 C 1S 0.09113 0.04913 -0.12573 -0.31513 -0.17703 6 1PX 0.40896 -0.00745 -0.44769 0.08005 0.06567 7 1PY 0.08256 0.08257 -0.03668 -0.33285 0.07813 8 1PZ -0.01085 -0.00086 0.01808 0.00036 -0.00640 9 3 C 1S -0.10690 -0.22873 0.27578 0.21421 -0.20066 10 1PX 0.38398 0.11435 -0.32733 -0.10499 -0.21566 11 1PY 0.09121 -0.35416 -0.06085 -0.14121 0.11771 12 1PZ -0.03207 -0.00035 0.01476 0.00411 0.02745 13 4 C 1S -0.10686 0.22746 -0.27372 0.21950 -0.19860 14 1PX 0.38580 -0.11311 0.32633 -0.10679 -0.21347 15 1PY -0.10592 -0.35527 -0.05884 0.14166 -0.11681 16 1PZ -0.03225 0.00021 -0.01470 0.00406 0.02689 17 5 C 1S 0.09370 -0.04966 0.12318 -0.31911 -0.17989 18 1PX 0.41153 0.00915 0.44814 0.07710 0.06820 19 1PY -0.09014 0.08194 -0.03306 0.33404 -0.07697 20 1PZ -0.01094 0.00084 -0.01805 0.00054 -0.00632 21 6 C 1S 0.03686 -0.22771 0.03140 0.19148 -0.09863 22 1PX 0.21745 0.00630 0.20018 0.31273 0.24183 23 1PY 0.03526 0.47229 0.18516 0.12052 -0.05695 24 1PZ -0.01164 0.00097 -0.00918 -0.00987 -0.00796 25 7 H 1S 0.19178 0.05204 -0.07474 0.06913 0.31231 26 8 H 1S 0.00105 0.05960 0.08406 -0.08020 0.21071 27 9 H 1S 0.00934 -0.05839 -0.08491 -0.07774 0.21222 28 10 H 1S 0.19512 -0.04981 0.07431 0.06652 0.31026 29 11 C 1S -0.09371 -0.00801 0.00640 -0.04782 0.07642 30 1PX 0.15064 -0.03864 0.00920 0.08534 -0.26455 31 1PY 0.07726 -0.06681 -0.00812 0.12181 -0.20684 32 1PZ 0.08758 0.00497 0.05320 -0.05483 -0.06060 33 12 H 1S -0.09984 0.00393 -0.07484 0.07538 0.09162 34 13 H 1S 0.03527 0.11398 0.01085 -0.10764 0.10967 35 14 C 1S -0.09487 0.00815 -0.00693 -0.04649 0.07759 36 1PX 0.15523 0.03797 -0.00833 0.08305 -0.26749 37 1PY -0.08093 -0.06639 -0.00950 -0.12062 0.20836 38 1PZ 0.08623 -0.00456 -0.05358 -0.05416 -0.06130 39 15 H 1S -0.09910 -0.00389 0.07558 0.07515 0.09234 40 16 H 1S 0.03075 -0.11373 -0.01190 -0.10741 0.11051 31 32 33 34 35 V V V V V Eigenvalues -- 0.19204 0.20505 0.20881 0.21451 0.21679 1 1 C 1S -0.36059 -0.29346 -0.08543 -0.28664 -0.08167 2 1PX -0.11047 0.06670 -0.00688 0.07534 0.35738 3 1PY 0.02526 0.03910 0.03316 0.23415 -0.04272 4 1PZ 0.00824 -0.00579 -0.00055 -0.00188 -0.01072 5 2 C 1S 0.28853 0.07464 -0.21632 0.19362 -0.28666 6 1PX -0.14607 -0.13627 -0.13706 -0.17764 0.04969 7 1PY 0.05870 0.10575 0.30507 -0.07541 0.06335 8 1PZ -0.00507 0.01448 0.00953 0.00399 -0.00608 9 3 C 1S -0.28516 0.24001 0.17484 0.06007 -0.04410 10 1PX -0.10815 0.25907 0.08208 0.05669 -0.14869 11 1PY -0.03242 -0.03353 -0.15662 -0.01992 -0.05987 12 1PZ 0.03210 -0.05251 -0.01535 0.00397 0.03751 13 4 C 1S 0.28485 -0.24090 0.17389 0.05951 0.04361 14 1PX 0.11174 -0.26025 0.08117 0.05793 0.14804 15 1PY -0.03270 -0.03462 0.15626 0.01974 -0.05976 16 1PZ -0.03245 0.05263 -0.01505 0.00406 -0.03776 17 5 C 1S -0.28364 -0.07459 -0.21622 0.19528 0.28520 18 1PX 0.14510 0.13720 -0.13588 -0.17697 -0.04825 19 1PY 0.05649 0.10725 -0.30456 0.07505 0.06367 20 1PZ 0.00514 -0.01454 0.00943 0.00388 0.00611 21 6 C 1S 0.36073 0.29524 -0.08350 -0.28400 0.08407 22 1PX 0.10432 -0.06739 -0.00778 0.07183 -0.35725 23 1PY 0.02572 0.04029 -0.03345 -0.23335 -0.04168 24 1PZ -0.00803 0.00583 -0.00050 -0.00174 0.01070 25 7 H 1S 0.21124 0.28676 0.06198 0.34457 0.29780 26 8 H 1S -0.17991 0.04344 0.43668 -0.19139 0.24981 27 9 H 1S 0.17861 -0.04466 0.43601 -0.19258 -0.24936 28 10 H 1S -0.21662 -0.28905 0.05997 0.33950 -0.30006 29 11 C 1S -0.11597 0.07623 -0.02886 0.01045 0.01318 30 1PX 0.21888 -0.28321 0.16973 -0.02858 0.15146 31 1PY 0.11183 -0.18486 0.16129 0.22484 -0.04265 32 1PZ 0.04021 -0.09705 0.02562 -0.07457 0.13145 33 12 H 1S -0.05611 0.15178 -0.04478 0.12420 -0.21699 34 13 H 1S 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0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07863 37 1PY 0.00000 1.11072 38 1PZ 0.00000 0.00000 1.00051 39 15 H 1S 0.00000 0.00000 0.00000 0.83438 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.86355 Gross orbital populations: 1 1 1 C 1S 1.10707 2 1PX 1.04352 3 1PY 0.99481 4 1PZ 0.98528 5 2 C 1S 1.11383 6 1PX 0.98209 7 1PY 1.07269 8 1PZ 1.01256 9 3 C 1S 1.08032 10 1PX 0.96507 11 1PY 0.97079 12 1PZ 0.94136 13 4 C 1S 1.08026 14 1PX 0.96505 15 1PY 0.97092 16 1PZ 0.94119 17 5 C 1S 1.11384 18 1PX 0.98202 19 1PY 1.07260 20 1PZ 1.01294 21 6 C 1S 1.10720 22 1PX 1.04354 23 1PY 0.99456 24 1PZ 0.98490 25 7 H 1S 0.85097 26 8 H 1S 0.84489 27 9 H 1S 0.84482 28 10 H 1S 0.85101 29 11 C 1S 1.14695 30 1PX 1.07885 31 1PY 1.11081 32 1PZ 1.00062 33 12 H 1S 0.83429 34 13 H 1S 0.86360 35 14 C 1S 1.14697 36 1PX 1.07863 37 1PY 1.11072 38 1PZ 1.00051 39 15 H 1S 0.83438 40 16 H 1S 0.86355 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130675 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.181173 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957548 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957426 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.181413 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.130198 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.850968 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.844887 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844817 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.851013 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.337226 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.834288 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.863603 0.000000 0.000000 0.000000 14 C 0.000000 4.336832 0.000000 0.000000 15 H 0.000000 0.000000 0.834378 0.000000 16 H 0.000000 0.000000 0.000000 0.863555 Mulliken charges: 1 1 C -0.130675 2 C -0.181173 3 C 0.042452 4 C 0.042574 5 C -0.181413 6 C -0.130198 7 H 0.149032 8 H 0.155113 9 H 0.155183 10 H 0.148987 11 C -0.337226 12 H 0.165712 13 H 0.136397 14 C -0.336832 15 H 0.165622 16 H 0.136445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018357 2 C -0.026060 3 C 0.042452 4 C 0.042574 5 C -0.026230 6 C 0.018789 11 C -0.035117 14 C -0.034765 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.6656 Y= 0.0005 Z= 1.7184 Tot= 2.3931 N-N= 1.891299587964D+02 E-N=-3.276063118945D+02 KE=-2.487304352893D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.123938 -1.111753 2 O -1.030885 -1.014882 3 O -1.008663 -0.999591 4 O -0.899388 -0.885750 5 O -0.844531 -0.834020 6 O -0.779747 -0.760047 7 O -0.712554 -0.703546 8 O -0.622058 -0.602780 9 O -0.606224 -0.550227 10 O -0.576140 -0.581840 11 O -0.533897 -0.501704 12 O -0.524886 -0.501581 13 O -0.499108 -0.468472 14 O -0.494927 -0.500815 15 O -0.474823 -0.457023 16 O -0.454588 -0.425997 17 O -0.434962 -0.419351 18 O -0.387435 -0.395211 19 O -0.385040 -0.385677 20 O -0.304278 -0.336254 21 V -0.050473 -0.311970 22 V 0.026694 -0.261755 23 V 0.027413 -0.256671 24 V 0.090576 -0.219903 25 V 0.144934 -0.186351 26 V 0.148764 -0.176305 27 V 0.167688 -0.171141 28 V 0.171895 -0.165064 29 V 0.183537 -0.184713 30 V 0.189595 -0.205074 31 V 0.192037 -0.227136 32 V 0.205048 -0.194546 33 V 0.208811 -0.214190 34 V 0.214507 -0.218676 35 V 0.216786 -0.203531 36 V 0.219308 -0.211407 37 V 0.220619 -0.183785 38 V 0.225916 -0.200690 39 V 0.240255 -0.222476 40 V 0.247992 -0.214177 Total kinetic energy from orbitals=-2.487304352893D+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 0.027396238 -0.029036433 -0.000069954 2 6 -0.037240170 -0.035515118 -0.014148087 3 6 0.017602060 -0.004925080 -0.011537492 4 6 0.004881624 0.017808420 -0.011558468 5 6 -0.049477967 -0.015732768 -0.014200812 6 6 -0.011685268 0.038606285 -0.000050748 7 1 0.002387393 0.004339788 0.001304978 8 1 -0.003263078 0.003851355 0.000194118 9 1 0.001763172 -0.004724676 0.000195564 10 1 0.004971369 -0.000046933 0.001308446 11 6 -0.048439471 0.009622260 0.056145346 12 1 0.040184417 0.012415817 -0.015985998 13 1 0.008667245 0.026468246 -0.015893163 14 6 -0.015585914 -0.046528541 0.056325137 15 1 0.030510110 0.028853983 -0.016073240 16 1 0.027328241 -0.005456605 -0.015955626 ------------------------------------------------------------------- Cartesian Forces: Max 0.056325137 RMS 0.023843681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068790723 RMS 0.020772206 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01823 0.01954 0.02016 0.02114 0.02130 Eigenvalues --- 0.02133 0.02160 0.02213 0.02309 0.02681 Eigenvalues --- 0.02681 0.06779 0.06779 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22000 0.22469 0.24479 0.25000 Eigenvalues --- 0.25000 0.33645 0.33659 0.33683 0.33687 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39674 Eigenvalues --- 0.39918 0.42308 0.42879 0.48497 0.49814 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.06448709D-01 EMin= 1.82313430D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.07703124 RMS(Int)= 0.00707373 Iteration 2 RMS(Cart)= 0.00493507 RMS(Int)= 0.00459782 Iteration 3 RMS(Cart)= 0.00001292 RMS(Int)= 0.00459780 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00459780 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01523 0.00000 -0.01616 -0.01621 2.57800 R2 2.67590 0.02888 0.00000 0.03021 0.03011 2.70601 R3 2.07869 -0.00495 0.00000 -0.00677 -0.00677 2.07192 R4 2.68721 0.03990 0.00000 0.04699 0.04704 2.73425 R5 2.07933 -0.00498 0.00000 -0.00682 -0.00682 2.07251 R6 2.68127 0.06879 0.00000 0.08068 0.08077 2.76205 R7 2.56096 0.04176 0.00000 0.03920 0.03920 2.60016 R8 2.68666 0.04000 0.00000 0.04706 0.04711 2.73377 R9 2.56096 0.04199 0.00000 0.03941 0.03941 2.60037 R10 2.59524 -0.01571 0.00000 -0.01668 -0.01673 2.57850 R11 2.07909 -0.00498 0.00000 -0.00681 -0.00681 2.07229 R12 2.07861 -0.00497 0.00000 -0.00679 -0.00679 2.07182 R13 2.02201 0.01060 0.00000 0.01342 0.01342 2.03543 R14 2.02201 0.01474 0.00000 0.01866 0.01866 2.04067 R15 2.02201 0.01062 0.00000 0.01344 0.01344 2.03545 R16 2.02201 0.01472 0.00000 0.01863 0.01863 2.04064 A1 2.10096 0.00712 0.00000 0.00675 0.00660 2.10756 A2 2.10570 -0.00340 0.00000 -0.00300 -0.00292 2.10278 A3 2.07652 -0.00373 0.00000 -0.00375 -0.00367 2.07285 A4 2.10330 0.00601 0.00000 0.01056 0.01054 2.11384 A5 2.10981 -0.00386 0.00000 -0.00723 -0.00723 2.10258 A6 2.07008 -0.00215 0.00000 -0.00333 -0.00333 2.06675 A7 2.07862 -0.01313 0.00000 -0.01727 -0.01714 2.06147 A8 2.12407 -0.00563 0.00000 -0.01212 -0.01221 2.11186 A9 2.08050 0.01877 0.00000 0.02939 0.02928 2.10978 A10 2.08061 -0.01344 0.00000 -0.01782 -0.01769 2.06293 A11 2.07798 0.01917 0.00000 0.03008 0.02997 2.10796 A12 2.12459 -0.00573 0.00000 -0.01226 -0.01236 2.11223 A13 2.10235 0.00622 0.00000 0.01089 0.01087 2.11323 A14 2.07073 -0.00226 0.00000 -0.00350 -0.00350 2.06723 A15 2.11010 -0.00396 0.00000 -0.00738 -0.00739 2.10272 A16 2.10053 0.00722 0.00000 0.00690 0.00675 2.10728 A17 2.07699 -0.00378 0.00000 -0.00384 -0.00376 2.07322 A18 2.10566 -0.00344 0.00000 -0.00306 -0.00298 2.10268 A19 1.91063 0.05550 0.00000 0.14333 0.13098 2.04161 A20 1.91063 0.04414 0.00000 0.11749 0.10497 2.01560 A21 1.91063 -0.00730 0.00000 0.01752 -0.00033 1.91030 A22 1.91063 0.05548 0.00000 0.14329 0.13092 2.04155 A23 1.91063 0.04420 0.00000 0.11762 0.10509 2.01572 A24 1.91063 -0.00729 0.00000 0.01757 -0.00030 1.91034 D1 -0.00019 0.00200 0.00000 0.00944 0.00945 0.00926 D2 -3.14154 0.00062 0.00000 0.00285 0.00287 -3.13868 D3 3.14151 0.00191 0.00000 0.00894 0.00894 -3.13274 D4 0.00016 0.00052 0.00000 0.00235 0.00236 0.00251 D5 -0.00005 0.00000 0.00000 0.00002 0.00002 -0.00003 D6 -3.14148 -0.00009 0.00000 -0.00048 -0.00049 3.14122 D7 3.14144 0.00010 0.00000 0.00051 0.00052 -3.14123 D8 0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 D9 0.00030 -0.00199 0.00000 -0.00935 -0.00923 -0.00893 D10 -3.14138 0.00079 0.00000 0.00378 0.00367 -3.13770 D11 -3.14153 -0.00063 0.00000 -0.00291 -0.00278 3.13887 D12 -0.00002 0.00214 0.00000 0.01023 0.01013 0.01011 D13 -0.00017 0.00001 0.00000 0.00002 0.00002 -0.00014 D14 3.14150 0.00268 0.00000 0.01272 0.01281 -3.12888 D15 3.14150 -0.00270 0.00000 -0.01278 -0.01287 3.12864 D16 -0.00001 -0.00002 0.00000 -0.00008 -0.00008 -0.00010 D17 -2.09670 -0.03531 0.00000 -0.13300 -0.13880 -2.23551 D18 -0.00231 0.01680 0.00000 0.04830 0.05399 0.05168 D19 1.04481 -0.03254 0.00000 -0.11985 -0.12554 0.91927 D20 3.13920 0.01958 0.00000 0.06144 0.06725 -3.07673 D21 -0.00007 0.00198 0.00000 0.00933 0.00921 0.00914 D22 -3.14138 0.00062 0.00000 0.00286 0.00274 -3.13864 D23 3.14145 -0.00077 0.00000 -0.00372 -0.00361 3.13784 D24 0.00014 -0.00213 0.00000 -0.01018 -0.01008 -0.00994 D25 -1.04935 0.03259 0.00000 0.12010 0.12578 -0.92357 D26 3.13944 -0.01950 0.00000 -0.06108 -0.06689 3.07255 D27 2.09232 0.03533 0.00000 0.13313 0.13893 2.23125 D28 -0.00208 -0.01675 0.00000 -0.04805 -0.05374 -0.05582 D29 0.00018 -0.00201 0.00000 -0.00946 -0.00946 -0.00928 D30 -3.14158 -0.00191 0.00000 -0.00895 -0.00895 3.13266 D31 3.14149 -0.00061 0.00000 -0.00285 -0.00286 3.13863 D32 -0.00027 -0.00052 0.00000 -0.00234 -0.00234 -0.00262 Item Value Threshold Converged? Maximum Force 0.068791 0.000450 NO RMS Force 0.020772 0.000300 NO Maximum Displacement 0.300533 0.001800 NO RMS Displacement 0.076270 0.001200 NO Predicted change in Energy=-5.374083D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.590838 -3.201102 -4.360821 2 6 0 -2.226805 -3.210376 -4.340175 3 6 0 -1.471159 -1.976943 -4.306059 4 6 0 -2.210450 -0.716087 -4.305775 5 6 0 -3.655651 -0.771078 -4.339779 6 6 0 -4.314783 -1.965620 -4.360644 7 1 0 -4.153194 -4.142151 -4.378263 8 1 0 -1.677015 -4.159337 -4.343165 9 1 0 -4.214317 0.172547 -4.342535 10 1 0 -5.410589 -1.995800 -4.377933 11 6 0 -1.546825 0.489258 -4.289183 12 1 0 -0.813314 0.632520 -3.513564 13 1 0 -2.173771 1.365838 -4.357584 14 6 0 -0.095363 -1.988931 -4.289874 15 1 0 0.389118 -1.416571 -3.516663 16 1 0 0.361703 -2.965145 -4.354641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364221 0.000000 3 C 2.448388 1.446901 0.000000 4 C 2.843203 2.494580 1.461612 0.000000 5 C 2.430979 2.826972 2.495446 1.446647 0.000000 6 C 1.431961 2.430944 2.844170 2.447971 1.364485 7 H 1.096413 2.140240 3.447703 3.939217 3.407809 8 H 2.140384 1.096725 2.192396 3.484527 3.923686 9 H 3.430827 3.923567 3.485191 2.192375 1.096606 10 H 2.182783 3.407800 3.940131 3.447284 2.140375 11 C 4.219228 3.761950 2.467419 1.376056 2.457266 12 H 4.809277 4.177212 2.805371 2.097219 3.275912 13 H 4.781739 4.576554 3.416211 2.082892 2.600519 14 C 3.700370 2.457133 1.375943 2.468598 3.763151 15 H 4.442658 3.277036 2.097092 2.805553 4.177839 16 H 3.959582 2.600139 2.082855 3.417107 4.577475 6 7 8 9 10 6 C 0.000000 7 H 2.182593 0.000000 8 H 3.430820 2.476487 0.000000 9 H 2.140603 4.315279 5.020272 0.000000 10 H 1.096358 2.487543 4.315285 2.476701 0.000000 11 C 3.700423 5.315172 4.650732 2.686758 4.594787 12 H 4.441639 5.890670 4.939243 3.530664 5.365644 13 H 3.960120 5.852904 5.547480 2.363895 4.666692 14 C 4.220077 4.594579 2.686099 4.651940 5.315960 15 H 4.810452 5.366912 3.531965 4.939532 5.891850 16 H 4.782113 4.665854 2.362752 5.548443 5.853164 11 12 13 14 15 11 C 0.000000 12 H 1.077101 0.000000 13 H 1.079876 1.760956 0.000000 14 C 2.871961 2.826680 3.947003 0.000000 15 H 2.824331 2.375843 3.875222 1.077113 0.000000 16 H 3.947108 3.877018 5.018570 1.079860 1.760977 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 -1.841820 -0.717060 0.029264 2 6 0 -0.669447 -1.413660 -0.007979 3 6 0 0.605634 -0.730397 -0.037031 4 6 0 0.603978 0.731214 -0.036892 5 6 0 -0.671440 1.413312 -0.007921 6 6 0 -1.843044 0.714901 0.029280 7 1 0 -2.802007 -1.245506 0.059403 8 1 0 -0.674048 -2.510372 -0.010574 9 1 0 -0.677464 2.509899 -0.010553 10 1 0 -2.803887 1.242036 0.059440 11 6 0 1.784693 1.436683 -0.078823 12 1 0 2.527675 1.190176 0.661013 13 1 0 1.682749 2.509853 -0.142429 14 6 0 1.786560 -1.435278 -0.079162 15 1 0 2.531071 -1.185663 0.658110 16 1 0 1.685220 -2.508716 -0.138826 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2604924 2.3613262 1.3776096 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 187.1009576423 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 -0.001612 0.000117 Ang= 0.19 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.145037371505 A.U. after 15 cycles NFock= 14 Conv=0.23D-08 -V/T= 1.0059 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 0.018178335 -0.016752895 -0.000050999 2 6 -0.019973164 -0.013686550 -0.012418698 3 6 0.031095684 0.008497648 -0.004399755 4 6 0.023141075 0.023107673 -0.004419374 5 6 -0.021853668 -0.011083677 -0.012487535 6 6 -0.005583418 0.024310067 -0.000034245 7 1 0.000759140 0.003467762 0.001096677 8 1 -0.000918492 0.003795505 0.000251968 9 1 0.002855379 -0.002626491 0.000253836 10 1 0.003389524 -0.001051113 0.001100279 11 6 -0.048294579 -0.015875996 0.048848675 12 1 0.024578603 0.001650072 -0.021428625 13 1 0.006160711 0.008615542 -0.011883241 14 6 -0.037540405 -0.033999876 0.049004618 15 1 0.013464779 0.020504987 -0.021462677 16 1 0.010540496 0.001127341 -0.011970904 ------------------------------------------------------------------- Cartesian Forces: Max 0.049004618 RMS 0.019099783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028958029 RMS 0.010152907 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.72D-02 DEPred=-5.37D-02 R= 8.78D-01 TightC=F SS= 1.41D+00 RLast= 4.03D-01 DXNew= 5.0454D-01 1.2087D+00 Trust test= 8.78D-01 RLast= 4.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01958 0.02016 0.02119 0.02129 Eigenvalues --- 0.02140 0.02160 0.02212 0.02311 0.02620 Eigenvalues --- 0.02681 0.04994 0.05737 0.15827 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17561 0.22000 0.22456 0.24459 0.24997 Eigenvalues --- 0.25186 0.33547 0.33652 0.33673 0.33685 Eigenvalues --- 0.37208 0.37230 0.37230 0.37374 0.39943 Eigenvalues --- 0.40302 0.41568 0.42748 0.48547 0.49608 Eigenvalues --- 0.53930 0.73786 RFO step: Lambda=-4.88920069D-02 EMin= 1.82315595D-02 Quartic linear search produced a step of 1.17592. Iteration 1 RMS(Cart)= 0.06343486 RMS(Int)= 0.05389823 Iteration 2 RMS(Cart)= 0.04942926 RMS(Int)= 0.02183320 Iteration 3 RMS(Cart)= 0.00521076 RMS(Int)= 0.02127407 Iteration 4 RMS(Cart)= 0.00010501 RMS(Int)= 0.02127370 Iteration 5 RMS(Cart)= 0.00000659 RMS(Int)= 0.02127370 Iteration 6 RMS(Cart)= 0.00000040 RMS(Int)= 0.02127370 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57800 -0.01155 -0.01907 -0.01429 -0.03347 2.54454 R2 2.70601 0.01471 0.03541 0.00534 0.04053 2.74655 R3 2.07192 -0.00338 -0.00796 -0.00531 -0.01327 2.05865 R4 2.73425 0.01407 0.05531 -0.02236 0.03305 2.76729 R5 2.07251 -0.00375 -0.00802 -0.00711 -0.01513 2.05738 R6 2.76205 0.01651 0.09498 -0.07106 0.02415 2.78619 R7 2.60016 -0.01324 0.04609 -0.11324 -0.06715 2.53301 R8 2.73377 0.01416 0.05539 -0.02220 0.03329 2.76706 R9 2.60037 -0.01319 0.04635 -0.11345 -0.06710 2.53327 R10 2.57850 -0.01177 -0.01968 -0.01426 -0.03405 2.54446 R11 2.07229 -0.00372 -0.00801 -0.00697 -0.01497 2.05731 R12 2.07182 -0.00338 -0.00799 -0.00523 -0.01322 2.05860 R13 2.03543 0.00153 0.01578 -0.01672 -0.00094 2.03449 R14 2.04067 0.00417 0.02195 -0.01358 0.00837 2.04904 R15 2.03545 0.00155 0.01581 -0.01667 -0.00087 2.03458 R16 2.04064 0.00416 0.02191 -0.01357 0.00834 2.04898 A1 2.10756 0.00160 0.00776 -0.00782 -0.00042 2.10714 A2 2.10278 0.00036 -0.00344 0.01424 0.01098 2.11375 A3 2.07285 -0.00196 -0.00432 -0.00642 -0.01056 2.06229 A4 2.11384 0.00241 0.01240 -0.00246 0.00983 2.12367 A5 2.10258 -0.00005 -0.00850 0.01597 0.00741 2.11000 A6 2.06675 -0.00237 -0.00392 -0.01358 -0.01755 2.04920 A7 2.06147 -0.00401 -0.02016 0.01026 -0.00981 2.05167 A8 2.11186 -0.00185 -0.01436 0.00729 -0.00746 2.10439 A9 2.10978 0.00584 0.03443 -0.01781 0.01620 2.12598 A10 2.06293 -0.00422 -0.02080 0.00980 -0.01091 2.05202 A11 2.10796 0.00611 0.03525 -0.01727 0.01756 2.12552 A12 2.11223 -0.00191 -0.01453 0.00721 -0.00772 2.10451 A13 2.11323 0.00253 0.01279 -0.00231 0.01037 2.12360 A14 2.06723 -0.00244 -0.00412 -0.01375 -0.01792 2.04930 A15 2.10272 -0.00010 -0.00869 0.01599 0.00724 2.10996 A16 2.10728 0.00166 0.00793 -0.00774 -0.00016 2.10712 A17 2.07322 -0.00200 -0.00443 -0.00659 -0.01084 2.06238 A18 2.10268 0.00035 -0.00351 0.01433 0.01100 2.11368 A19 2.04161 0.02567 0.15402 0.07419 0.15654 2.19815 A20 2.01560 0.01683 0.12344 0.04056 0.09194 2.10754 A21 1.91030 -0.00366 -0.00039 0.10303 0.02763 1.93793 A22 2.04155 0.02563 0.15395 0.07401 0.15622 2.19777 A23 2.01572 0.01687 0.12357 0.04079 0.09224 2.10796 A24 1.91034 -0.00366 -0.00035 0.10307 0.02765 1.93798 D1 0.00926 0.00145 0.01111 0.01719 0.02826 0.03752 D2 -3.13868 0.00038 0.00337 0.00329 0.00651 -3.13217 D3 -3.13274 0.00147 0.01051 0.01868 0.02923 -3.10350 D4 0.00251 0.00040 0.00277 0.00479 0.00747 0.00999 D5 -0.00003 0.00000 0.00002 0.00005 0.00006 0.00003 D6 3.14122 0.00002 -0.00057 0.00151 0.00099 -3.14098 D7 -3.14123 -0.00002 0.00061 -0.00143 -0.00088 3.14108 D8 0.00002 0.00000 0.00001 0.00003 0.00005 0.00007 D9 -0.00893 -0.00139 -0.01086 -0.01687 -0.02741 -0.03635 D10 -3.13770 0.00051 0.00432 0.00629 0.01032 -3.12738 D11 3.13887 -0.00035 -0.00327 -0.00336 -0.00646 3.13241 D12 0.01011 0.00154 0.01191 0.01980 0.03127 0.04138 D13 -0.00014 0.00000 0.00003 0.00001 0.00005 -0.00010 D14 -3.12888 0.00194 0.01506 0.02282 0.03820 -3.09068 D15 3.12864 -0.00194 -0.01513 -0.02292 -0.03837 3.09027 D16 -0.00010 -0.00001 -0.00010 -0.00012 -0.00021 -0.00031 D17 -2.23551 -0.02892 -0.16322 -0.27218 -0.44454 -2.68005 D18 0.05168 0.01136 0.06349 0.01206 0.08430 0.13598 D19 0.91927 -0.02690 -0.14763 -0.24859 -0.40497 0.51429 D20 -3.07673 0.01338 0.07908 0.03565 0.12387 -2.95286 D21 0.00914 0.00138 0.01083 0.01687 0.02738 0.03651 D22 -3.13864 0.00034 0.00322 0.00330 0.00634 -3.13231 D23 3.13784 -0.00049 -0.00424 -0.00618 -0.01010 3.12774 D24 -0.00994 -0.00153 -0.01185 -0.01975 -0.03114 -0.04108 D25 -0.92357 0.02695 0.14791 0.24958 0.40624 -0.51733 D26 3.07255 -0.01330 -0.07865 -0.03448 -0.12229 2.95027 D27 2.23125 0.02896 0.16337 0.27302 0.44555 2.67679 D28 -0.05582 -0.01129 -0.06319 -0.01104 -0.08298 -0.13880 D29 -0.00928 -0.00145 -0.01113 -0.01724 -0.02834 -0.03762 D30 3.13266 -0.00147 -0.01052 -0.01872 -0.02929 3.10337 D31 3.13863 -0.00038 -0.00336 -0.00329 -0.00649 3.13214 D32 -0.00262 -0.00040 -0.00276 -0.00478 -0.00744 -0.01005 Item Value Threshold Converged? Maximum Force 0.028958 0.000450 NO RMS Force 0.010153 0.000300 NO Maximum Displacement 0.330208 0.001800 NO RMS Displacement 0.098493 0.001200 NO Predicted change in Energy=-4.787199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.602431 -3.220371 -4.392085 2 6 0 -2.257558 -3.230124 -4.326385 3 6 0 -1.484529 -1.992233 -4.206019 4 6 0 -2.229804 -0.720074 -4.205945 5 6 0 -3.687502 -0.788548 -4.326335 6 6 0 -4.336932 -1.966216 -4.392039 7 1 0 -4.170065 -4.148621 -4.446111 8 1 0 -1.704251 -4.167721 -4.335030 9 1 0 -4.234551 0.152672 -4.334944 10 1 0 -5.424194 -2.007070 -4.445967 11 6 0 -1.604342 0.464654 -4.158179 12 1 0 -0.655570 0.659907 -3.688302 13 1 0 -2.147726 1.386051 -4.335608 14 6 0 -0.145396 -2.026565 -4.158693 15 1 0 0.489160 -1.293098 -3.691196 16 1 0 0.392435 -2.951617 -4.333820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346511 0.000000 3 C 2.455291 1.464389 0.000000 4 C 2.858363 2.513091 1.474389 0.000000 5 C 2.434199 2.829493 2.513250 1.464264 0.000000 6 C 1.453409 2.434249 2.858581 2.455095 1.346468 7 H 1.089392 2.125006 3.452500 3.946799 3.396660 8 H 2.122219 1.088721 2.190358 3.489862 3.918184 9 H 3.432239 3.918148 3.489966 2.190283 1.088684 10 H 2.189481 3.396725 3.946993 3.452260 2.124901 11 C 4.198390 3.755844 2.460272 1.340546 2.436873 12 H 4.922992 4.255097 2.826490 2.156505 3.420193 13 H 4.830991 4.617490 3.445203 2.111708 2.664560 14 C 3.664797 2.436782 1.340409 2.460469 3.755970 15 H 4.576761 3.420525 2.156219 2.825966 4.254701 16 H 4.004319 2.664599 2.111811 3.445617 4.617880 6 7 8 9 10 6 C 0.000000 7 H 2.189443 0.000000 8 H 3.432329 2.468388 0.000000 9 H 2.122128 4.303213 5.006817 0.000000 10 H 1.089365 2.481749 4.303335 2.468211 0.000000 11 C 3.664815 5.286600 4.636826 2.654539 4.558893 12 H 4.576483 6.003989 4.982366 3.672130 5.516031 13 H 4.004185 5.893611 5.571449 2.424059 4.718124 14 C 4.198461 4.558913 2.654369 4.636953 5.286645 15 H 4.922950 5.516546 3.672741 4.981777 6.003931 16 H 4.831286 4.718244 2.423840 5.571859 5.893888 11 12 13 14 15 11 C 0.000000 12 H 1.076604 0.000000 13 H 1.084305 1.781241 0.000000 14 C 2.886988 2.774648 3.960627 0.000000 15 H 2.773178 2.263767 3.813957 1.076656 0.000000 16 H 3.960919 3.815510 5.026707 1.084276 1.781294 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 -1.841286 -0.726800 0.015685 2 6 0 -0.684108 -1.414783 -0.010960 3 6 0 0.613963 -0.737165 0.005877 4 6 0 0.613664 0.737223 0.005884 5 6 0 -0.684332 1.414710 -0.011068 6 6 0 -1.841389 0.726610 0.015648 7 1 0 -2.801422 -1.240999 0.038348 8 1 0 -0.681105 -2.503463 -0.019805 9 1 0 -0.681502 2.503353 -0.019998 10 1 0 -2.801524 1.240751 0.038346 11 6 0 1.752229 1.443527 -0.037349 12 1 0 2.704183 1.132628 0.357874 13 1 0 1.734761 2.513201 -0.214014 14 6 0 1.752359 -1.443460 -0.037696 15 1 0 2.704930 -1.131138 0.355052 16 1 0 1.735087 -2.513505 -0.211933 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2562728 2.3696859 1.3744631 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 187.0835683455 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000005 -0.001471 0.000274 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.999400073632E-01 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0040 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 -0.001449260 -0.003584141 -0.000346707 2 6 -0.002075200 -0.003852260 -0.004789018 3 6 0.001622362 0.002122330 -0.001408076 4 6 0.002894758 0.000511289 -0.001408087 5 6 -0.004373795 0.000105298 -0.004846024 6 6 -0.003851626 0.000434910 -0.000345850 7 1 -0.001361715 0.000811716 0.000000468 8 1 0.001525326 -0.000067251 0.000086046 9 1 0.000682812 0.001387700 0.000086946 10 1 0.000025048 -0.001597409 0.000002140 11 6 -0.011405437 0.014652968 0.020265174 12 1 0.007223590 -0.004121216 -0.012570303 13 1 0.001470802 0.001248990 -0.001218928 14 6 0.007327528 -0.016967998 0.020310088 15 1 -0.000056391 0.008238243 -0.012540736 16 1 0.001801196 0.000676830 -0.001277133 ------------------------------------------------------------------- Cartesian Forces: Max 0.020310088 RMS 0.006640941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012334580 RMS 0.004041914 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.51D-02 DEPred=-4.79D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 9.31D-01 DXNew= 8.4853D-01 2.7918D+00 Trust test= 9.42D-01 RLast= 9.31D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01963 0.02019 0.02127 0.02136 Eigenvalues --- 0.02145 0.02164 0.02212 0.02311 0.02416 Eigenvalues --- 0.02681 0.02943 0.04822 0.15772 0.15994 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16143 Eigenvalues --- 0.17844 0.21993 0.22364 0.24436 0.24910 Eigenvalues --- 0.24953 0.33467 0.33651 0.33672 0.33685 Eigenvalues --- 0.37130 0.37230 0.37230 0.37388 0.38536 Eigenvalues --- 0.39939 0.41263 0.42576 0.48558 0.49910 Eigenvalues --- 0.53930 0.74372 RFO step: Lambda=-9.49898238D-03 EMin= 1.82321804D-02 Quartic linear search produced a step of 0.47254. Iteration 1 RMS(Cart)= 0.05458408 RMS(Int)= 0.03914501 Iteration 2 RMS(Cart)= 0.03566744 RMS(Int)= 0.00987847 Iteration 3 RMS(Cart)= 0.00292944 RMS(Int)= 0.00950747 Iteration 4 RMS(Cart)= 0.00001820 RMS(Int)= 0.00950745 Iteration 5 RMS(Cart)= 0.00000037 RMS(Int)= 0.00950745 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54454 0.00402 -0.01581 0.01959 0.00373 2.54827 R2 2.74655 0.00239 0.01915 -0.00531 0.01376 2.76031 R3 2.05865 0.00002 -0.00627 0.00374 -0.00253 2.05612 R4 2.76729 0.00674 0.01562 0.00851 0.02417 2.79146 R5 2.05738 0.00083 -0.00715 0.00750 0.00036 2.05774 R6 2.78619 0.01221 0.01141 0.02191 0.03340 2.81959 R7 2.53301 0.00950 -0.03173 0.02903 -0.00270 2.53030 R8 2.76706 0.00679 0.01573 0.00862 0.02438 2.79144 R9 2.53327 0.00938 -0.03171 0.02866 -0.00305 2.53021 R10 2.54446 0.00410 -0.01609 0.02005 0.00392 2.54837 R11 2.05731 0.00086 -0.00707 0.00757 0.00050 2.05781 R12 2.05860 0.00003 -0.00624 0.00381 -0.00244 2.05617 R13 2.03449 0.00013 -0.00044 -0.00204 -0.00249 2.03200 R14 2.04904 0.00052 0.00396 -0.00317 0.00078 2.04982 R15 2.03458 0.00013 -0.00041 -0.00205 -0.00246 2.03212 R16 2.04898 0.00052 0.00394 -0.00317 0.00078 2.04976 A1 2.10714 0.00048 -0.00020 -0.00067 -0.00101 2.10613 A2 2.11375 0.00139 0.00519 0.01221 0.01746 2.13122 A3 2.06229 -0.00187 -0.00499 -0.01154 -0.01646 2.04583 A4 2.12367 0.00154 0.00464 0.00516 0.00975 2.13342 A5 2.11000 0.00055 0.00350 0.00713 0.01060 2.12060 A6 2.04920 -0.00209 -0.00829 -0.01191 -0.02023 2.02897 A7 2.05167 -0.00198 -0.00464 -0.00368 -0.00832 2.04335 A8 2.10439 -0.00178 -0.00353 -0.00615 -0.00986 2.09453 A9 2.12598 0.00376 0.00765 0.01122 0.01869 2.14467 A10 2.05202 -0.00204 -0.00516 -0.00365 -0.00881 2.04320 A11 2.12552 0.00383 0.00830 0.01121 0.01932 2.14484 A12 2.10451 -0.00179 -0.00365 -0.00617 -0.01000 2.09452 A13 2.12360 0.00153 0.00490 0.00500 0.00985 2.13345 A14 2.04930 -0.00209 -0.00847 -0.01188 -0.02038 2.02892 A15 2.10996 0.00056 0.00342 0.00726 0.01065 2.12061 A16 2.10712 0.00047 -0.00007 -0.00074 -0.00095 2.10617 A17 2.06238 -0.00188 -0.00512 -0.01158 -0.01663 2.04575 A18 2.11368 0.00141 0.00520 0.01232 0.01758 2.13126 A19 2.19815 -0.00142 0.07397 -0.05171 -0.01066 2.18749 A20 2.10754 0.00412 0.04344 0.01576 0.02628 2.13382 A21 1.93793 0.00062 0.01305 0.04331 0.02342 1.96135 A22 2.19777 -0.00140 0.07382 -0.05146 -0.01057 2.18720 A23 2.10796 0.00409 0.04359 0.01546 0.02612 2.13409 A24 1.93798 0.00061 0.01306 0.04327 0.02339 1.96138 D1 0.03752 -0.00009 0.01336 -0.02275 -0.00940 0.02812 D2 -3.13217 -0.00006 0.00307 -0.00651 -0.00346 -3.13563 D3 -3.10350 -0.00001 0.01381 -0.01915 -0.00531 -3.10881 D4 0.00999 0.00002 0.00353 -0.00291 0.00064 0.01062 D5 0.00003 0.00000 0.00003 -0.00003 0.00000 0.00003 D6 -3.14098 0.00008 0.00047 0.00350 0.00392 -3.13706 D7 3.14108 -0.00007 -0.00042 -0.00352 -0.00389 3.13719 D8 0.00007 0.00000 0.00002 0.00001 0.00004 0.00010 D9 -0.03635 0.00013 -0.01295 0.02220 0.00928 -0.02706 D10 -3.12738 -0.00008 0.00488 -0.00896 -0.00409 -3.13147 D11 3.13241 0.00007 -0.00305 0.00622 0.00318 3.13559 D12 0.04138 -0.00014 0.01478 -0.02494 -0.01019 0.03119 D13 -0.00010 0.00000 0.00002 -0.00015 -0.00012 -0.00022 D14 -3.09068 -0.00005 0.01805 -0.03097 -0.01292 -3.10359 D15 3.09027 0.00004 -0.01813 0.03088 0.01275 3.10302 D16 -0.00031 0.00000 -0.00010 0.00006 -0.00004 -0.00035 D17 -2.68005 -0.01224 -0.21006 -0.14088 -0.35141 -3.03146 D18 0.13598 0.00124 0.03984 -0.10332 -0.06304 0.07294 D19 0.51429 -0.01228 -0.19136 -0.17292 -0.36473 0.14957 D20 -2.95286 0.00119 0.05853 -0.13537 -0.07636 -3.02922 D21 0.03651 -0.00013 0.01294 -0.02199 -0.00909 0.02743 D22 -3.13231 -0.00007 0.00299 -0.00609 -0.00312 -3.13542 D23 3.12774 0.00009 -0.00477 0.00898 0.00422 3.13196 D24 -0.04108 0.00015 -0.01472 0.02487 0.01019 -0.03089 D25 -0.51733 0.01233 0.19196 0.17434 0.36675 -0.15058 D26 2.95027 -0.00114 -0.05778 0.13647 0.07821 3.02848 D27 2.67679 0.01229 0.21054 0.14251 0.35353 3.03032 D28 -0.13880 -0.00119 -0.03921 0.10464 0.06499 -0.07381 D29 -0.03762 0.00009 -0.01339 0.02271 0.00933 -0.02829 D30 3.10337 0.00001 -0.01384 0.01907 0.00520 3.10857 D31 3.13214 0.00006 -0.00307 0.00657 0.00352 3.13566 D32 -0.01005 -0.00001 -0.00351 0.00292 -0.00061 -0.01066 Item Value Threshold Converged? Maximum Force 0.012335 0.000450 NO RMS Force 0.004042 0.000300 NO Maximum Displacement 0.370465 0.001800 NO RMS Displacement 0.086889 0.001200 NO Predicted change in Energy=-1.039680D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.609267 -3.228648 -4.416320 2 6 0 -2.264415 -3.238262 -4.317847 3 6 0 -1.476208 -1.997570 -4.171335 4 6 0 -2.230164 -0.710012 -4.171326 5 6 0 -3.697812 -0.790507 -4.318130 6 6 0 -4.347406 -1.968184 -4.416448 7 1 0 -4.190035 -4.145447 -4.494098 8 1 0 -1.700259 -4.169624 -4.321933 9 1 0 -4.234098 0.157221 -4.322377 10 1 0 -5.431146 -2.026226 -4.494221 11 6 0 -1.629973 0.484002 -4.088625 12 1 0 -0.586244 0.642568 -3.884344 13 1 0 -2.176543 1.415176 -4.192520 14 6 0 -0.141136 -2.058163 -4.089019 15 1 0 0.507646 -1.224969 -3.885917 16 1 0 0.403806 -2.990331 -4.192197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348487 0.000000 3 C 2.474977 1.477177 0.000000 4 C 2.881922 2.532724 1.492063 0.000000 5 C 2.441724 2.836571 2.532602 1.477167 0.000000 6 C 1.460691 2.441654 2.881791 2.475034 1.348541 7 H 1.088054 2.135899 3.475976 3.968311 3.395419 8 H 2.130412 1.088909 2.188767 3.503198 3.925388 9 H 3.444321 3.925427 3.503126 2.188757 1.088948 10 H 2.184292 3.395339 3.968200 3.476056 2.135990 11 C 4.220043 3.782897 2.487707 1.338932 2.439878 12 H 4.940444 4.250297 2.800844 2.148094 3.453076 13 H 4.864965 4.655955 3.483928 2.125971 2.682364 14 C 3.674928 2.439940 1.338979 2.487634 3.782776 15 H 4.609233 3.453148 2.148035 2.800401 4.249876 16 H 4.026386 2.682659 2.126139 3.483977 4.656003 6 7 8 9 10 6 C 0.000000 7 H 2.184323 0.000000 8 H 3.444221 2.495839 0.000000 9 H 2.130501 4.306319 5.014172 0.000000 10 H 1.088076 2.455902 4.306200 2.495976 0.000000 11 C 3.674932 5.305670 4.660001 2.634936 4.573256 12 H 4.609285 6.023637 4.958801 3.705978 5.564844 13 H 4.026154 5.921624 5.606567 2.415128 4.746231 14 C 4.219954 4.573230 2.635029 4.659905 5.305602 15 H 4.940179 5.564826 3.706204 4.958334 6.023396 16 H 4.865090 4.746453 2.415503 5.606620 5.921772 11 12 13 14 15 11 C 0.000000 12 H 1.075289 0.000000 13 H 1.084720 1.794700 0.000000 14 C 2.946056 2.744806 4.027119 0.000000 15 H 2.744283 2.164322 3.777465 1.075352 0.000000 16 H 4.027156 3.777953 5.105556 1.084687 1.794741 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 -1.849882 -0.730158 0.003412 2 6 0 -0.690202 -1.418226 -0.007683 3 6 0 0.625018 -0.746105 0.014735 4 6 0 0.625280 0.745959 0.014734 5 6 0 -0.689788 1.418345 -0.007979 6 6 0 -1.849680 0.730533 0.003279 7 1 0 -2.817439 -1.227661 0.017059 8 1 0 -0.674647 -2.507010 -0.013274 9 1 0 -0.673954 2.507163 -0.013737 10 1 0 -2.817156 1.228241 0.016933 11 6 0 1.749481 1.472839 -0.008825 12 1 0 2.745119 1.082090 0.101926 13 1 0 1.738740 2.552573 -0.112157 14 6 0 1.749118 -1.473217 -0.009215 15 1 0 2.744863 -1.082232 0.100349 16 1 0 1.738406 -2.552983 -0.111850 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2032298 2.3551851 1.3576636 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 186.5454193317 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000144 0.000089 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.885507296987E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0036 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 0.001893233 0.002216036 0.000421346 2 6 -0.001892878 0.002391846 0.000264903 3 6 -0.007942612 0.002366303 -0.001916722 4 6 -0.001850097 -0.008173117 -0.001938081 5 6 0.001102671 -0.002859979 0.000250903 6 6 0.002871399 0.000621147 0.000427678 7 1 0.000129282 -0.000153606 -0.000467562 8 1 0.000143076 -0.000333982 -0.000122489 9 1 -0.000218096 0.000265703 -0.000126699 10 1 -0.000057964 0.000198107 -0.000469423 11 6 -0.002456796 0.007303688 0.002876984 12 1 0.002267096 -0.001448685 -0.002657617 13 1 0.001102540 -0.000665478 0.001622693 14 6 0.005122469 -0.005662224 0.002869366 15 1 -0.000161632 0.002652052 -0.002640628 16 1 -0.000051689 0.001282189 0.001605349 ------------------------------------------------------------------- Cartesian Forces: Max 0.008173117 RMS 0.002717607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005150812 RMS 0.001547692 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.14D-02 DEPred=-1.04D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.39D-01 DXNew= 1.4270D+00 2.2166D+00 Trust test= 1.10D+00 RLast= 7.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01920 0.01991 0.02022 0.02128 Eigenvalues --- 0.02143 0.02170 0.02188 0.02214 0.02340 Eigenvalues --- 0.02681 0.02685 0.04560 0.15821 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16106 Eigenvalues --- 0.17819 0.21996 0.22380 0.24437 0.24973 Eigenvalues --- 0.25049 0.33477 0.33651 0.33671 0.33685 Eigenvalues --- 0.37230 0.37230 0.37242 0.37398 0.39125 Eigenvalues --- 0.39946 0.41324 0.42606 0.48575 0.50900 Eigenvalues --- 0.53930 0.74528 RFO step: Lambda=-1.22337612D-03 EMin= 1.82309127D-02 Quartic linear search produced a step of 0.25207. Iteration 1 RMS(Cart)= 0.04230878 RMS(Int)= 0.00242604 Iteration 2 RMS(Cart)= 0.00244787 RMS(Int)= 0.00086955 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00086950 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00086950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54827 -0.00309 0.00094 -0.00945 -0.00853 2.53974 R2 2.76031 -0.00214 0.00347 -0.00702 -0.00360 2.75670 R3 2.05612 0.00009 -0.00064 0.00029 -0.00035 2.05578 R4 2.79146 -0.00264 0.00609 -0.01072 -0.00460 2.78686 R5 2.05774 0.00036 0.00009 0.00072 0.00081 2.05855 R6 2.81959 -0.00336 0.00842 -0.01476 -0.00628 2.81331 R7 2.53030 0.00509 -0.00068 0.00947 0.00878 2.53909 R8 2.79144 -0.00262 0.00615 -0.01068 -0.00451 2.78693 R9 2.53021 0.00515 -0.00077 0.00967 0.00891 2.53912 R10 2.54837 -0.00316 0.00099 -0.00971 -0.00875 2.53962 R11 2.05781 0.00034 0.00013 0.00062 0.00075 2.05856 R12 2.05617 0.00008 -0.00061 0.00023 -0.00039 2.05578 R13 2.03200 0.00148 -0.00063 0.00527 0.00465 2.03665 R14 2.04982 -0.00128 0.00020 -0.00417 -0.00397 2.04586 R15 2.03212 0.00146 -0.00062 0.00519 0.00457 2.03669 R16 2.04976 -0.00128 0.00020 -0.00416 -0.00396 2.04580 A1 2.10613 0.00007 -0.00025 0.00071 0.00036 2.10650 A2 2.13122 -0.00021 0.00440 -0.00425 0.00019 2.13141 A3 2.04583 0.00014 -0.00415 0.00356 -0.00054 2.04528 A4 2.13342 -0.00021 0.00246 -0.00233 0.00004 2.13346 A5 2.12060 0.00004 0.00267 -0.00136 0.00125 2.12185 A6 2.02897 0.00018 -0.00510 0.00407 -0.00109 2.02788 A7 2.04335 0.00013 -0.00210 0.00209 -0.00010 2.04324 A8 2.09453 0.00068 -0.00249 0.00517 0.00247 2.09701 A9 2.14467 -0.00079 0.00471 -0.00625 -0.00174 2.14293 A10 2.04320 0.00016 -0.00222 0.00224 -0.00007 2.04313 A11 2.14484 -0.00082 0.00487 -0.00644 -0.00178 2.14306 A12 2.09452 0.00068 -0.00252 0.00520 0.00247 2.09699 A13 2.13345 -0.00020 0.00248 -0.00233 0.00007 2.13352 A14 2.02892 0.00018 -0.00514 0.00415 -0.00105 2.02788 A15 2.12061 0.00003 0.00269 -0.00145 0.00118 2.12179 A16 2.10617 0.00007 -0.00024 0.00068 0.00035 2.10652 A17 2.04575 0.00015 -0.00419 0.00367 -0.00048 2.04527 A18 2.13126 -0.00022 0.00443 -0.00434 0.00014 2.13140 A19 2.18749 -0.00270 -0.00269 -0.01537 -0.02107 2.16643 A20 2.13382 0.00220 0.00662 0.01377 0.01738 2.15120 A21 1.96135 0.00054 0.00590 0.00117 0.00406 1.96541 A22 2.18720 -0.00267 -0.00266 -0.01520 -0.02086 2.16635 A23 2.13409 0.00217 0.00659 0.01357 0.01716 2.15125 A24 1.96138 0.00054 0.00590 0.00118 0.00407 1.96545 D1 0.02812 -0.00049 -0.00237 -0.02304 -0.02542 0.00270 D2 -3.13563 -0.00007 -0.00087 -0.00187 -0.00273 -3.13836 D3 -3.10881 -0.00058 -0.00134 -0.02796 -0.02931 -3.13812 D4 0.01062 -0.00016 0.00016 -0.00679 -0.00661 0.00401 D5 0.00003 0.00000 0.00000 -0.00005 -0.00005 -0.00002 D6 -3.13706 -0.00008 0.00099 -0.00478 -0.00380 -3.14086 D7 3.13719 0.00008 -0.00098 0.00462 0.00365 3.14084 D8 0.00010 0.00000 0.00001 -0.00011 -0.00010 0.00000 D9 -0.02706 0.00048 0.00234 0.02226 0.02460 -0.00247 D10 -3.13147 -0.00012 -0.00103 -0.00706 -0.00811 -3.13957 D11 3.13559 0.00007 0.00080 0.00220 0.00303 3.13862 D12 0.03119 -0.00053 -0.00257 -0.02713 -0.02968 0.00151 D13 -0.00022 0.00000 -0.00003 -0.00001 -0.00004 -0.00026 D14 -3.10359 -0.00065 -0.00326 -0.03048 -0.03372 -3.13731 D15 3.10302 0.00065 0.00321 0.03050 0.03369 3.13672 D16 -0.00035 0.00000 -0.00001 0.00003 0.00002 -0.00033 D17 -3.03146 -0.00221 -0.08858 -0.01572 -0.10426 -3.13572 D18 0.07294 -0.00089 -0.01589 -0.03163 -0.04754 0.02540 D19 0.14957 -0.00287 -0.09194 -0.04701 -0.13894 0.01063 D20 -3.02922 -0.00155 -0.01925 -0.06293 -0.08221 -3.11144 D21 0.02743 -0.00047 -0.00229 -0.02227 -0.02456 0.00287 D22 -3.13542 -0.00007 -0.00079 -0.00208 -0.00288 -3.13831 D23 3.13196 0.00012 0.00106 0.00701 0.00809 3.14004 D24 -0.03089 0.00053 0.00257 0.02721 0.02976 -0.00113 D25 -0.15058 0.00289 0.09245 0.04748 0.13992 -0.01066 D26 3.02848 0.00156 0.01971 0.06309 0.08284 3.11131 D27 3.03032 0.00223 0.08911 0.01622 0.10529 3.13561 D28 -0.07381 0.00090 0.01638 0.03182 0.04821 -0.02560 D29 -0.02829 0.00049 0.00235 0.02311 0.02547 -0.00282 D30 3.10857 0.00058 0.00131 0.02810 0.02941 3.13798 D31 3.13566 0.00007 0.00089 0.00180 0.00267 3.13833 D32 -0.01066 0.00016 -0.00015 0.00678 0.00661 -0.00405 Item Value Threshold Converged? Maximum Force 0.005151 0.000450 NO RMS Force 0.001548 0.000300 NO Maximum Displacement 0.173602 0.001800 NO RMS Displacement 0.042301 0.001200 NO Predicted change in Energy=-1.135777D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.609304 -3.227551 -4.422269 2 6 0 -2.270001 -3.238213 -4.310851 3 6 0 -1.481501 -1.998740 -4.181067 4 6 0 -2.233820 -0.714078 -4.181054 5 6 0 -3.700593 -0.795480 -4.311178 6 6 0 -4.346490 -1.968738 -4.422444 7 1 0 -4.189343 -4.143230 -4.514726 8 1 0 -1.704964 -4.169549 -4.312100 9 1 0 -4.236476 0.152939 -4.312719 10 1 0 -5.428868 -2.026641 -4.515020 11 6 0 -1.631156 0.482068 -4.074234 12 1 0 -0.566724 0.615757 -3.971020 13 1 0 -2.168046 1.421811 -4.100654 14 6 0 -0.143415 -2.058171 -4.074623 15 1 0 0.493831 -1.195078 -3.971763 16 1 0 0.413618 -2.986083 -4.100935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.343972 0.000000 3 C 2.468947 1.474743 0.000000 4 C 2.875358 2.527729 1.488738 0.000000 5 C 2.436318 2.830819 2.527674 1.474782 0.000000 6 C 1.458784 2.436355 2.875296 2.468971 1.343912 7 H 1.087870 2.131782 3.470241 3.961627 3.389357 8 H 2.127442 1.089338 2.186211 3.498163 3.920061 9 H 3.439921 3.920069 3.498134 2.186249 1.089344 10 H 2.182109 3.389400 3.961567 3.470257 2.131723 11 C 4.218468 3.782142 2.487613 1.343645 2.443531 12 H 4.922594 4.227259 2.777865 2.142845 3.453757 13 H 4.878240 4.665876 3.489696 2.138413 2.703590 14 C 3.674329 2.443496 1.343628 2.487510 3.782045 15 H 4.601046 3.453715 2.142806 2.777633 4.227065 16 H 4.042953 2.703599 2.138397 3.489607 4.665799 6 7 8 9 10 6 C 0.000000 7 H 2.182115 0.000000 8 H 3.439972 2.492767 0.000000 9 H 2.127359 4.301174 5.009237 0.000000 10 H 1.087872 2.452829 4.301243 2.492648 0.000000 11 C 3.674336 5.303936 4.658280 2.636835 4.572804 12 H 4.601091 6.005576 4.930627 3.714571 5.560454 13 H 4.042894 5.935215 5.614487 2.435859 4.764082 14 C 4.218391 4.572821 2.636807 4.658202 5.303862 15 H 4.922436 5.560443 3.714567 4.930437 6.005414 16 H 4.878216 4.764185 2.435893 5.614418 5.935203 11 12 13 14 15 11 C 0.000000 12 H 1.077748 0.000000 13 H 1.082620 1.797432 0.000000 14 C 2.943838 2.709209 4.026175 0.000000 15 H 2.709038 2.098547 3.735011 1.077772 0.000000 16 H 4.026150 3.735130 5.108279 1.082589 1.797448 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 -1.847940 -0.729295 -0.000101 2 6 0 -0.692294 -1.415403 -0.000102 3 6 0 0.620959 -0.744415 0.003097 4 6 0 0.621094 0.744323 0.003113 5 6 0 -0.692147 1.415417 -0.000415 6 6 0 -1.847830 0.729490 -0.000271 7 1 0 -2.815668 -1.226249 0.000737 8 1 0 -0.675651 -2.504609 -0.002980 9 1 0 -0.675427 2.504628 -0.003571 10 1 0 -2.815490 1.226580 0.000450 11 6 0 1.750732 1.471849 0.001026 12 1 0 2.742129 1.049223 0.008694 13 1 0 1.759824 2.554084 -0.026387 14 6 0 1.750546 -1.471989 0.000622 15 1 0 2.741955 -1.049324 0.007942 16 1 0 1.759621 -2.554195 -0.026703 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2150598 2.3558462 1.3596101 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 186.6530675531 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000028 -0.000030 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873757823504E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 -0.002919305 0.000330206 -0.000124399 2 6 0.003732556 0.000742821 0.000121018 3 6 -0.000349602 0.000652489 0.000337992 4 6 0.000367249 -0.000614340 0.000334371 5 6 0.002521289 0.002969097 0.000132051 6 6 -0.001167372 -0.002775003 -0.000131199 7 1 -0.000203662 -0.000517304 -0.000107315 8 1 0.000211695 -0.000458102 0.000107812 9 1 -0.000290628 0.000412788 0.000107924 10 1 -0.000553773 0.000072837 -0.000109911 11 6 -0.001856293 0.001120365 -0.001436938 12 1 0.000878110 -0.000466613 0.000220148 13 1 0.000416479 -0.001281434 0.000880059 14 6 0.000095651 -0.002150665 -0.001425380 15 1 0.000022668 0.000983960 0.000218244 16 1 -0.000905064 0.000978898 0.000875524 ------------------------------------------------------------------- Cartesian Forces: Max 0.003732556 RMS 0.001211912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003298667 RMS 0.000706454 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.17D-03 DEPred=-1.14D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.99D-01 DXNew= 2.4000D+00 8.9798D-01 Trust test= 1.03D+00 RLast= 2.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01733 0.01823 0.01971 0.02021 0.02126 Eigenvalues --- 0.02148 0.02169 0.02177 0.02214 0.02338 Eigenvalues --- 0.02681 0.02682 0.04736 0.15741 0.15865 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16007 Eigenvalues --- 0.17700 0.22000 0.22365 0.24448 0.24999 Eigenvalues --- 0.25029 0.33393 0.33652 0.33673 0.33685 Eigenvalues --- 0.36745 0.37230 0.37230 0.37391 0.38620 Eigenvalues --- 0.39941 0.41448 0.42587 0.48575 0.53929 Eigenvalues --- 0.54730 0.75509 RFO step: Lambda=-1.35628204D-04 EMin= 1.73300381D-02 Quartic linear search produced a step of 0.07481. Iteration 1 RMS(Cart)= 0.00894639 RMS(Int)= 0.00009853 Iteration 2 RMS(Cart)= 0.00009973 RMS(Int)= 0.00001490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53974 0.00323 -0.00064 0.00701 0.00637 2.54611 R2 2.75670 0.00018 -0.00027 0.00104 0.00076 2.75747 R3 2.05578 0.00055 -0.00003 0.00174 0.00171 2.05749 R4 2.78686 -0.00060 -0.00034 -0.00121 -0.00156 2.78531 R5 2.05855 0.00050 0.00006 0.00154 0.00160 2.06015 R6 2.81331 -0.00083 -0.00047 -0.00135 -0.00181 2.81150 R7 2.53909 -0.00080 0.00066 -0.00059 0.00007 2.53916 R8 2.78693 -0.00063 -0.00034 -0.00128 -0.00161 2.78532 R9 2.53912 -0.00084 0.00067 -0.00066 0.00001 2.53913 R10 2.53962 0.00330 -0.00065 0.00718 0.00653 2.54615 R11 2.05856 0.00050 0.00006 0.00154 0.00159 2.06016 R12 2.05578 0.00056 -0.00003 0.00175 0.00172 2.05750 R13 2.03665 0.00083 0.00035 0.00262 0.00297 2.03962 R14 2.04586 -0.00134 -0.00030 -0.00350 -0.00380 2.04206 R15 2.03669 0.00082 0.00034 0.00260 0.00294 2.03964 R16 2.04580 -0.00133 -0.00030 -0.00346 -0.00376 2.04204 A1 2.10650 -0.00038 0.00003 -0.00057 -0.00055 2.10595 A2 2.13141 0.00009 0.00001 -0.00066 -0.00064 2.13076 A3 2.04528 0.00030 -0.00004 0.00123 0.00119 2.04648 A4 2.13346 -0.00025 0.00000 -0.00105 -0.00105 2.13241 A5 2.12185 0.00008 0.00009 -0.00010 -0.00001 2.12184 A6 2.02788 0.00017 -0.00008 0.00115 0.00106 2.02894 A7 2.04324 0.00064 -0.00001 0.00163 0.00161 2.04485 A8 2.09701 -0.00025 0.00018 -0.00076 -0.00059 2.09641 A9 2.14293 -0.00040 -0.00013 -0.00085 -0.00101 2.14192 A10 2.04313 0.00066 -0.00001 0.00170 0.00168 2.04481 A11 2.14306 -0.00041 -0.00013 -0.00093 -0.00108 2.14197 A12 2.09699 -0.00024 0.00019 -0.00075 -0.00059 2.09640 A13 2.13352 -0.00027 0.00001 -0.00111 -0.00111 2.13241 A14 2.02788 0.00018 -0.00008 0.00114 0.00105 2.02893 A15 2.12179 0.00010 0.00009 -0.00002 0.00006 2.12185 A16 2.10652 -0.00039 0.00003 -0.00058 -0.00056 2.10595 A17 2.04527 0.00030 -0.00004 0.00122 0.00119 2.04646 A18 2.13140 0.00009 0.00001 -0.00064 -0.00062 2.13077 A19 2.16643 -0.00065 -0.00158 -0.00243 -0.00406 2.16237 A20 2.15120 0.00015 0.00130 0.00153 0.00278 2.15399 A21 1.96541 0.00051 0.00030 0.00114 0.00139 1.96681 A22 2.16635 -0.00064 -0.00156 -0.00239 -0.00400 2.16235 A23 2.15125 0.00014 0.00128 0.00152 0.00275 2.15400 A24 1.96545 0.00051 0.00030 0.00110 0.00136 1.96681 D1 0.00270 -0.00004 -0.00190 -0.00020 -0.00210 0.00060 D2 -3.13836 -0.00008 -0.00020 -0.00362 -0.00382 3.14101 D3 -3.13812 -0.00004 -0.00219 0.00007 -0.00212 -3.14024 D4 0.00401 -0.00008 -0.00049 -0.00335 -0.00384 0.00017 D5 -0.00002 0.00000 0.00000 -0.00004 -0.00004 -0.00006 D6 -3.14086 0.00000 -0.00028 0.00023 -0.00006 -3.14091 D7 3.14084 -0.00001 0.00027 -0.00030 -0.00002 3.14082 D8 0.00000 0.00000 -0.00001 -0.00003 -0.00004 -0.00004 D9 -0.00247 0.00004 0.00184 0.00020 0.00204 -0.00042 D10 -3.13957 -0.00008 -0.00061 -0.00362 -0.00423 3.13939 D11 3.13862 0.00008 0.00023 0.00345 0.00368 -3.14089 D12 0.00151 -0.00004 -0.00222 -0.00037 -0.00259 -0.00108 D13 -0.00026 0.00000 0.00000 0.00001 0.00001 -0.00025 D14 -3.13731 -0.00013 -0.00252 -0.00394 -0.00646 3.13942 D15 3.13672 0.00013 0.00252 0.00394 0.00646 -3.14001 D16 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D17 -3.13572 0.00020 -0.00780 -0.00091 -0.00871 3.13876 D18 0.02540 -0.00067 -0.00356 -0.01661 -0.02017 0.00523 D19 0.01063 0.00006 -0.01039 -0.00496 -0.01535 -0.00472 D20 -3.11144 -0.00081 -0.00615 -0.02066 -0.02681 -3.13825 D21 0.00287 -0.00004 -0.00184 -0.00024 -0.00208 0.00079 D22 -3.13831 -0.00008 -0.00022 -0.00344 -0.00366 3.14122 D23 3.14004 0.00008 0.00060 0.00360 0.00421 -3.13893 D24 -0.00113 0.00004 0.00223 0.00040 0.00263 0.00149 D25 -0.01066 -0.00006 0.01047 0.00490 0.01536 0.00470 D26 3.11131 0.00081 0.00620 0.02081 0.02700 3.13832 D27 3.13561 -0.00020 0.00788 0.00083 0.00871 -3.13886 D28 -0.02560 0.00068 0.00361 0.01674 0.02035 -0.00525 D29 -0.00282 0.00004 0.00191 0.00026 0.00217 -0.00066 D30 3.13798 0.00004 0.00220 -0.00002 0.00218 3.14017 D31 3.13833 0.00008 0.00020 0.00363 0.00383 -3.14102 D32 -0.00405 0.00008 0.00049 0.00336 0.00385 -0.00020 Item Value Threshold Converged? Maximum Force 0.003299 0.000450 NO RMS Force 0.000706 0.000300 NO Maximum Displacement 0.042707 0.001800 NO RMS Displacement 0.008952 0.001200 NO Predicted change in Energy=-7.378278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.611093 -3.228841 -4.423429 2 6 0 -2.268331 -3.238698 -4.312832 3 6 0 -1.481964 -1.998427 -4.187152 4 6 0 -2.233828 -0.714608 -4.187158 5 6 0 -3.700227 -0.793722 -4.313175 6 6 0 -4.348512 -1.969697 -4.423639 7 1 0 -4.190575 -4.146041 -4.514946 8 1 0 -1.702627 -4.170616 -4.310480 9 1 0 -4.236255 0.155583 -4.311152 10 1 0 -5.431940 -2.026429 -4.515340 11 6 0 -1.630218 0.480708 -4.076383 12 1 0 -0.562655 0.609594 -3.983487 13 1 0 -2.164872 1.419781 -4.078054 14 6 0 -0.144110 -2.056665 -4.076749 15 1 0 0.490544 -1.188563 -3.984208 16 1 0 0.413411 -2.982334 -4.078474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347345 0.000000 3 C 2.470411 1.473920 0.000000 4 C 2.876464 2.527452 1.487780 0.000000 5 C 2.439243 2.833414 2.527427 1.473928 0.000000 6 C 1.459188 2.439220 2.876430 2.470437 1.347365 7 H 1.088776 2.135215 3.472214 3.963715 3.393995 8 H 2.131183 1.090183 2.186849 3.498768 3.923498 9 H 3.443509 3.923502 3.498750 2.186851 1.090187 10 H 2.183970 3.393969 3.963685 3.472246 2.135244 11 C 4.219603 3.781147 2.486032 1.343650 2.442371 12 H 4.921392 4.222221 2.772793 2.141918 3.452875 13 H 4.880626 4.665538 3.487464 2.138288 2.704106 14 C 3.676159 2.442386 1.343664 2.486006 3.781123 15 H 4.602072 3.452889 2.141928 2.772729 4.222165 16 H 4.046774 2.704142 2.138301 3.487444 4.665525 6 7 8 9 10 6 C 0.000000 7 H 2.183977 0.000000 8 H 3.443481 2.496457 0.000000 9 H 2.131213 4.306691 5.013509 0.000000 10 H 1.088781 2.456368 4.306656 2.496503 0.000000 11 C 3.676165 5.306088 4.657774 2.636712 4.575096 12 H 4.602085 6.005025 4.925126 3.716023 5.562501 13 H 4.046760 5.939084 5.614288 2.437859 4.768784 14 C 4.219584 4.575084 2.636739 4.657750 5.306073 15 H 4.921355 5.562485 3.716059 4.925063 6.004992 16 H 4.880623 4.768795 2.437920 5.614272 5.939085 11 12 13 14 15 11 C 0.000000 12 H 1.079320 0.000000 13 H 1.080609 1.797900 0.000000 14 C 2.940540 2.700521 4.021089 0.000000 15 H 2.700480 2.083890 3.723372 1.079329 0.000000 16 H 4.021079 3.723396 5.101584 1.080600 1.797902 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 -1.849824 -0.729553 0.000329 2 6 0 -0.690868 -1.416690 -0.000425 3 6 0 0.620545 -0.743908 -0.000722 4 6 0 0.620613 0.743873 -0.000714 5 6 0 -0.690774 1.416725 -0.000740 6 6 0 -1.849783 0.729636 0.000133 7 1 0 -2.817740 -1.228121 0.001797 8 1 0 -0.673575 -2.506735 0.000254 9 1 0 -0.673411 2.506774 -0.000369 10 1 0 -2.817682 1.228247 0.001428 11 6 0 1.751010 1.470229 0.001486 12 1 0 2.741696 1.041897 -0.000806 13 1 0 1.764051 2.550755 -0.001437 14 6 0 1.750929 -1.470311 0.001087 15 1 0 2.741629 -1.041993 -0.001553 16 1 0 1.763945 -2.550828 -0.001917 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2165954 2.3538595 1.3592098 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 186.6248761480 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000012 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.873010925276E-01 A.U. after 11 cycles NFock= 10 Conv=0.35D-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 0.000500235 0.000666207 0.000095256 2 6 -0.000530946 0.000277161 0.000020477 3 6 -0.000090383 0.000057282 0.000189803 4 6 -0.000015667 -0.000127457 0.000190673 5 6 -0.000029662 -0.000618867 0.000017933 6 6 0.000833437 0.000133447 0.000097306 7 1 0.000181670 0.000056860 -0.000017182 8 1 -0.000210742 0.000026452 -0.000043099 9 1 -0.000080415 -0.000201514 -0.000042867 10 1 0.000141736 0.000133327 -0.000017823 11 6 -0.000572420 0.000566058 -0.000621434 12 1 0.000253695 -0.000316555 0.000200321 13 1 0.000030031 -0.000540252 0.000176707 14 6 0.000199573 -0.000771341 -0.000626860 15 1 -0.000154420 0.000372150 0.000201485 16 1 -0.000455722 0.000287041 0.000179304 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833437 RMS 0.000340195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089139 RMS 0.000276433 Search for a local minimum. Step number 6 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 4 5 6 DE= -7.47D-05 DEPred=-7.38D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-02 DXNew= 2.4000D+00 1.7377D-01 Trust test= 1.01D+00 RLast= 5.79D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01711 0.01823 0.01968 0.02021 0.02125 Eigenvalues --- 0.02165 0.02169 0.02175 0.02214 0.02338 Eigenvalues --- 0.02681 0.02682 0.04467 0.14710 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16027 Eigenvalues --- 0.17396 0.22000 0.22328 0.24449 0.25000 Eigenvalues --- 0.25139 0.33295 0.33652 0.33676 0.33686 Eigenvalues --- 0.34830 0.37230 0.37230 0.37399 0.38836 Eigenvalues --- 0.39946 0.41930 0.42680 0.48575 0.53929 Eigenvalues --- 0.64884 0.75134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-8.69828007D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01725 -0.01725 Iteration 1 RMS(Cart)= 0.00161054 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000465 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54611 -0.00106 0.00011 -0.00149 -0.00138 2.54473 R2 2.75747 -0.00075 0.00001 -0.00177 -0.00176 2.75571 R3 2.05749 -0.00014 0.00003 -0.00025 -0.00022 2.05727 R4 2.78531 -0.00050 -0.00003 -0.00114 -0.00117 2.78414 R5 2.06015 -0.00013 0.00003 -0.00023 -0.00020 2.05994 R6 2.81150 -0.00038 -0.00003 -0.00052 -0.00055 2.81095 R7 2.53916 -0.00042 0.00000 -0.00019 -0.00018 2.53897 R8 2.78532 -0.00050 -0.00003 -0.00115 -0.00118 2.78415 R9 2.53913 -0.00041 0.00000 -0.00016 -0.00016 2.53897 R10 2.54615 -0.00109 0.00011 -0.00154 -0.00143 2.54472 R11 2.06016 -0.00014 0.00003 -0.00024 -0.00022 2.05994 R12 2.05750 -0.00015 0.00003 -0.00026 -0.00023 2.05727 R13 2.03962 0.00023 0.00005 0.00101 0.00106 2.04068 R14 2.04206 -0.00048 -0.00007 -0.00156 -0.00163 2.04043 R15 2.03964 0.00023 0.00005 0.00099 0.00105 2.04068 R16 2.04204 -0.00048 -0.00006 -0.00155 -0.00161 2.04043 A1 2.10595 0.00013 -0.00001 0.00035 0.00034 2.10629 A2 2.13076 -0.00019 -0.00001 -0.00115 -0.00116 2.12961 A3 2.04648 0.00006 0.00002 0.00080 0.00082 2.04729 A4 2.13241 -0.00005 -0.00002 -0.00031 -0.00032 2.13208 A5 2.12184 -0.00015 0.00000 -0.00113 -0.00113 2.12070 A6 2.02894 0.00020 0.00002 0.00144 0.00146 2.03040 A7 2.04485 -0.00009 0.00003 -0.00006 -0.00004 2.04482 A8 2.09641 -0.00002 -0.00001 -0.00032 -0.00033 2.09609 A9 2.14192 0.00011 -0.00002 0.00038 0.00037 2.14228 A10 2.04481 -0.00008 0.00003 -0.00003 0.00000 2.04481 A11 2.14197 0.00010 -0.00002 0.00034 0.00032 2.14229 A12 2.09640 -0.00002 -0.00001 -0.00031 -0.00032 2.09608 A13 2.13241 -0.00004 -0.00002 -0.00030 -0.00032 2.13208 A14 2.02893 0.00020 0.00002 0.00145 0.00147 2.03040 A15 2.12185 -0.00016 0.00000 -0.00115 -0.00115 2.12070 A16 2.10595 0.00013 -0.00001 0.00035 0.00034 2.10629 A17 2.04646 0.00006 0.00002 0.00081 0.00083 2.04729 A18 2.13077 -0.00019 -0.00001 -0.00116 -0.00117 2.12960 A19 2.16237 -0.00031 -0.00007 -0.00185 -0.00193 2.16044 A20 2.15399 -0.00007 0.00005 0.00007 0.00011 2.15410 A21 1.96681 0.00038 0.00002 0.00182 0.00184 1.96865 A22 2.16235 -0.00030 -0.00007 -0.00184 -0.00192 2.16043 A23 2.15400 -0.00007 0.00005 0.00006 0.00010 2.15410 A24 1.96681 0.00038 0.00002 0.00182 0.00184 1.96865 D1 0.00060 -0.00001 -0.00004 -0.00036 -0.00040 0.00020 D2 3.14101 0.00002 -0.00007 0.00085 0.00079 -3.14139 D3 -3.14024 -0.00004 -0.00004 -0.00152 -0.00156 3.14139 D4 0.00017 0.00000 -0.00007 -0.00031 -0.00038 -0.00021 D5 -0.00006 0.00000 0.00000 -0.00002 -0.00002 -0.00007 D6 -3.14091 -0.00002 0.00000 -0.00113 -0.00113 3.14114 D7 3.14082 0.00002 0.00000 0.00109 0.00109 -3.14127 D8 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00006 D9 -0.00042 0.00001 0.00004 0.00037 0.00040 -0.00002 D10 3.13939 0.00003 -0.00007 0.00120 0.00113 3.14051 D11 -3.14089 -0.00002 0.00006 -0.00079 -0.00072 3.14157 D12 -0.00108 0.00000 -0.00004 0.00005 0.00000 -0.00108 D13 -0.00025 0.00000 0.00000 -0.00002 -0.00002 -0.00027 D14 3.13942 0.00002 -0.00011 0.00088 0.00077 3.14019 D15 -3.14001 -0.00002 0.00011 -0.00088 -0.00076 -3.14078 D16 -0.00034 0.00000 0.00000 0.00002 0.00002 -0.00032 D17 3.13876 0.00016 -0.00015 0.00113 0.00098 3.13973 D18 0.00523 -0.00018 -0.00035 -0.00571 -0.00605 -0.00082 D19 -0.00472 0.00017 -0.00026 0.00201 0.00174 -0.00298 D20 -3.13825 -0.00016 -0.00046 -0.00483 -0.00529 3.13965 D21 0.00079 -0.00001 -0.00004 -0.00034 -0.00038 0.00041 D22 3.14122 0.00002 -0.00006 0.00081 0.00075 -3.14122 D23 -3.13893 -0.00003 0.00007 -0.00122 -0.00115 -3.14008 D24 0.00149 0.00000 0.00005 -0.00007 -0.00002 0.00147 D25 0.00470 -0.00017 0.00027 -0.00198 -0.00172 0.00299 D26 3.13832 0.00016 0.00047 0.00474 0.00521 -3.13966 D27 -3.13886 -0.00015 0.00015 -0.00106 -0.00091 -3.13977 D28 -0.00525 0.00018 0.00035 0.00566 0.00602 0.00077 D29 -0.00066 0.00001 0.00004 0.00037 0.00041 -0.00025 D30 3.14017 0.00004 0.00004 0.00154 0.00158 -3.14144 D31 -3.14102 -0.00002 0.00007 -0.00084 -0.00077 3.14139 D32 -0.00020 0.00000 0.00007 0.00033 0.00040 0.00020 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000276 0.000300 YES Maximum Displacement 0.005777 0.001800 NO RMS Displacement 0.001611 0.001200 NO Predicted change in Energy=-8.673274D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.610303 -3.227832 -4.422866 2 6 0 -2.268264 -3.238138 -4.312431 3 6 0 -1.482157 -1.998370 -4.187389 4 6 0 -2.233901 -0.714819 -4.187375 5 6 0 -3.699728 -0.793951 -4.312761 6 6 0 -4.347255 -1.969492 -4.423079 7 1 0 -4.188890 -4.145364 -4.515334 8 1 0 -1.703923 -4.170759 -4.310961 9 1 0 -4.237045 0.154495 -4.311610 10 1 0 -5.430527 -2.025264 -4.515752 11 6 0 -1.630617 0.480695 -4.077997 12 1 0 -0.562314 0.607923 -3.984802 13 1 0 -2.165453 1.418672 -4.075021 14 6 0 -0.144304 -2.056999 -4.078380 15 1 0 0.489275 -1.187463 -3.985483 16 1 0 0.412154 -2.982309 -4.075417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346615 0.000000 3 C 2.469014 1.473304 0.000000 4 C 2.874921 2.526650 1.487489 0.000000 5 C 2.438011 2.832515 2.526651 1.473306 0.000000 6 C 1.458258 2.438014 2.874921 2.469013 1.346610 7 H 1.088659 2.133784 3.470380 3.962093 3.392976 8 H 2.129770 1.090075 2.187173 3.498525 3.922509 9 H 3.441702 3.922507 3.498523 2.187173 1.090073 10 H 2.183578 3.392980 3.962092 3.470377 2.133777 11 C 4.217969 3.780380 2.485915 1.343566 2.441528 12 H 4.918857 4.220165 2.771266 2.141235 3.451981 13 H 4.878379 4.663991 3.486501 2.137543 2.703001 14 C 3.674597 2.441530 1.343567 2.485909 3.780379 15 H 4.600103 3.451982 2.141234 2.771253 4.220155 16 H 4.044894 2.703010 2.137543 3.486497 4.663992 6 7 8 9 10 6 C 0.000000 7 H 2.183577 0.000000 8 H 3.441708 2.493486 0.000000 9 H 2.129763 4.304952 5.012437 0.000000 10 H 1.088659 2.456926 4.304958 2.493476 0.000000 11 C 3.674592 5.304380 4.657861 2.637129 4.572831 12 H 4.600102 6.002271 4.923967 3.716995 5.560134 13 H 4.044881 5.936890 5.613413 2.438362 4.766094 14 C 4.217970 4.572840 2.637135 4.657857 5.304381 15 H 4.918850 5.560139 3.717002 4.923953 6.002263 16 H 4.878385 4.766113 2.438376 5.613411 5.936898 11 12 13 14 15 11 C 0.000000 12 H 1.079881 0.000000 13 H 1.079749 1.798752 0.000000 14 C 2.940922 2.699130 4.020615 0.000000 15 H 2.699121 2.080686 3.721228 1.079882 0.000000 16 H 4.020612 3.721232 5.100264 1.079747 1.798752 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 -1.848733 -0.729129 0.000368 2 6 0 -0.690621 -1.416259 -0.000098 3 6 0 0.620238 -0.743746 -0.000572 4 6 0 0.620239 0.743743 -0.000547 5 6 0 -0.690623 1.416256 -0.000408 6 6 0 -1.848731 0.729129 0.000165 7 1 0 -2.816124 -1.228461 0.000527 8 1 0 -0.674909 -2.506221 -0.000140 9 1 0 -0.674911 2.506216 -0.000754 10 1 0 -2.816120 1.228465 0.000126 11 6 0 1.750303 1.470463 0.000635 12 1 0 2.740831 1.040351 -0.001027 13 1 0 1.763054 2.550135 0.002406 14 6 0 1.750308 -1.470459 0.000227 15 1 0 2.740831 -1.040335 -0.001728 16 1 0 1.763070 -2.550129 0.001968 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177458 2.3560281 1.3601379 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 186.6660290844 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000013 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. 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) = 0.872918093193E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-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 -0.000170760 0.000015900 -0.000035721 2 6 0.000119832 -0.000067809 0.000027440 3 6 0.000142564 0.000123346 0.000061619 4 6 0.000174891 0.000063673 0.000061323 5 6 0.000003730 0.000141746 0.000028547 6 6 -0.000071759 -0.000161549 -0.000035752 7 1 0.000000333 -0.000025425 0.000008710 8 1 -0.000020611 0.000003672 -0.000003354 9 1 -0.000007283 -0.000018522 -0.000003109 10 1 -0.000022600 0.000012190 0.000007986 11 6 -0.000022515 0.000261613 -0.000087565 12 1 0.000029787 -0.000182577 0.000055447 13 1 -0.000065664 -0.000148896 -0.000027031 14 6 0.000216130 -0.000147044 -0.000085299 15 1 -0.000144537 0.000114937 0.000054362 16 1 -0.000161538 0.000014744 -0.000027603 ------------------------------------------------------------------- Cartesian Forces: Max 0.000261613 RMS 0.000098398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000214423 RMS 0.000062867 Search for a local minimum. Step number 7 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 4 5 6 7 DE= -9.28D-06 DEPred=-8.67D-06 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 2.4000D+00 4.1774D-02 Trust test= 1.07D+00 RLast= 1.39D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.01823 0.01857 0.01959 0.02021 0.02125 Eigenvalues --- 0.02146 0.02169 0.02173 0.02214 0.02336 Eigenvalues --- 0.02681 0.02681 0.04403 0.12142 0.15936 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.17089 0.22000 0.22431 0.24449 0.25000 Eigenvalues --- 0.25178 0.33446 0.33651 0.33669 0.33685 Eigenvalues --- 0.34617 0.37230 0.37230 0.37413 0.38970 Eigenvalues --- 0.39944 0.41824 0.42956 0.48575 0.53930 Eigenvalues --- 0.70080 0.74902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.52733994D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07369 -0.06617 -0.00753 Iteration 1 RMS(Cart)= 0.00078920 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54473 0.00017 -0.00005 0.00035 0.00029 2.54503 R2 2.75571 -0.00001 -0.00012 -0.00013 -0.00025 2.75546 R3 2.05727 0.00002 0.00000 0.00008 0.00007 2.05734 R4 2.78414 0.00011 -0.00010 0.00018 0.00009 2.78423 R5 2.05994 -0.00001 0.00000 -0.00003 -0.00004 2.05991 R6 2.81095 -0.00003 -0.00005 -0.00011 -0.00016 2.81079 R7 2.53897 -0.00009 -0.00001 -0.00003 -0.00004 2.53893 R8 2.78415 0.00010 -0.00010 0.00018 0.00008 2.78423 R9 2.53897 -0.00009 -0.00001 -0.00003 -0.00004 2.53893 R10 2.54472 0.00017 -0.00006 0.00036 0.00030 2.54503 R11 2.05994 -0.00001 0.00000 -0.00003 -0.00004 2.05990 R12 2.05727 0.00002 0.00000 0.00008 0.00007 2.05734 R13 2.04068 0.00001 0.00010 0.00006 0.00016 2.04084 R14 2.04043 -0.00010 -0.00015 -0.00028 -0.00043 2.04000 R15 2.04068 0.00001 0.00010 0.00006 0.00015 2.04084 R16 2.04043 -0.00010 -0.00015 -0.00027 -0.00042 2.04000 A1 2.10629 -0.00002 0.00002 -0.00005 -0.00003 2.10626 A2 2.12961 -0.00001 -0.00009 -0.00014 -0.00023 2.12938 A3 2.04729 0.00002 0.00007 0.00019 0.00026 2.04755 A4 2.13208 0.00002 -0.00003 0.00006 0.00003 2.13211 A5 2.12070 -0.00003 -0.00008 -0.00022 -0.00030 2.12040 A6 2.03040 0.00001 0.00012 0.00016 0.00027 2.03068 A7 2.04482 0.00000 0.00001 -0.00001 0.00000 2.04482 A8 2.09609 0.00002 -0.00003 0.00011 0.00008 2.09616 A9 2.14228 -0.00002 0.00002 -0.00010 -0.00008 2.14220 A10 2.04481 0.00000 0.00001 -0.00001 0.00001 2.04482 A11 2.14229 -0.00002 0.00002 -0.00010 -0.00009 2.14220 A12 2.09608 0.00002 -0.00003 0.00011 0.00008 2.09616 A13 2.13208 0.00002 -0.00003 0.00005 0.00002 2.13210 A14 2.03040 0.00001 0.00012 0.00016 0.00027 2.03068 A15 2.12070 -0.00002 -0.00008 -0.00021 -0.00030 2.12041 A16 2.10629 -0.00002 0.00002 -0.00005 -0.00003 2.10626 A17 2.04729 0.00002 0.00007 0.00019 0.00026 2.04755 A18 2.12960 0.00000 -0.00009 -0.00014 -0.00023 2.12937 A19 2.16044 -0.00016 -0.00017 -0.00099 -0.00116 2.15928 A20 2.15410 -0.00006 0.00003 -0.00036 -0.00033 2.15377 A21 1.96865 0.00021 0.00015 0.00134 0.00149 1.97014 A22 2.16043 -0.00016 -0.00017 -0.00098 -0.00116 2.15928 A23 2.15410 -0.00006 0.00003 -0.00036 -0.00033 2.15377 A24 1.96865 0.00021 0.00015 0.00134 0.00149 1.97014 D1 0.00020 0.00000 -0.00005 0.00006 0.00001 0.00022 D2 -3.14139 0.00000 0.00003 0.00019 0.00022 -3.14118 D3 3.14139 0.00000 -0.00013 0.00026 0.00012 3.14151 D4 -0.00021 0.00001 -0.00006 0.00038 0.00033 0.00012 D5 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14114 0.00000 -0.00008 0.00018 0.00009 3.14123 D7 -3.14127 0.00000 0.00008 -0.00019 -0.00011 -3.14138 D8 -0.00006 0.00000 0.00000 -0.00001 -0.00001 -0.00007 D9 -0.00002 0.00000 0.00004 -0.00006 -0.00001 -0.00004 D10 3.14051 0.00002 0.00005 0.00087 0.00092 3.14143 D11 3.14157 0.00000 -0.00003 -0.00018 -0.00021 3.14137 D12 -0.00108 0.00001 -0.00002 0.00074 0.00073 -0.00035 D13 -0.00027 0.00000 0.00000 0.00001 0.00000 -0.00027 D14 3.14019 0.00002 0.00001 0.00095 0.00096 3.14114 D15 -3.14078 -0.00002 -0.00001 -0.00095 -0.00095 3.14145 D16 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D17 3.13973 0.00004 0.00001 0.00142 0.00143 3.14116 D18 -0.00082 0.00000 -0.00060 0.00090 0.00030 -0.00052 D19 -0.00298 0.00006 0.00001 0.00240 0.00241 -0.00057 D20 3.13965 0.00002 -0.00059 0.00188 0.00128 3.14094 D21 0.00041 0.00000 -0.00004 0.00005 0.00001 0.00042 D22 -3.14122 0.00000 0.00003 0.00017 0.00020 -3.14102 D23 -3.14008 -0.00002 -0.00005 -0.00087 -0.00092 -3.14100 D24 0.00147 -0.00001 0.00002 -0.00074 -0.00072 0.00075 D25 0.00299 -0.00006 -0.00001 -0.00243 -0.00244 0.00054 D26 -3.13966 -0.00002 0.00059 -0.00186 -0.00127 -3.14093 D27 -3.13977 -0.00004 0.00000 -0.00146 -0.00147 -3.14124 D28 0.00077 0.00000 0.00060 -0.00089 -0.00029 0.00048 D29 -0.00025 0.00000 0.00005 -0.00005 -0.00001 -0.00025 D30 -3.14144 0.00000 0.00013 -0.00024 -0.00011 -3.14155 D31 3.14139 0.00000 -0.00003 -0.00018 -0.00021 3.14118 D32 0.00020 -0.00001 0.00006 -0.00037 -0.00031 -0.00012 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002845 0.001800 NO RMS Displacement 0.000789 0.001200 YES Predicted change in Energy=-9.374206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.610366 -3.227793 -4.422846 2 6 0 -2.268190 -3.238072 -4.312176 3 6 0 -1.482086 -1.998275 -4.186866 4 6 0 -2.233791 -0.714799 -4.186856 5 6 0 -3.699639 -0.793915 -4.312508 6 6 0 -4.347255 -1.969570 -4.423063 7 1 0 -4.188728 -4.145505 -4.515386 8 1 0 -1.704094 -4.170818 -4.310928 9 1 0 -4.237187 0.154379 -4.311581 10 1 0 -5.430573 -2.025065 -4.515821 11 6 0 -1.630341 0.480686 -4.078321 12 1 0 -0.561912 0.606516 -3.983727 13 1 0 -2.165196 1.418395 -4.076521 14 6 0 -0.144180 -2.056754 -4.078699 15 1 0 0.488253 -1.186429 -3.984437 16 1 0 0.412030 -2.981956 -4.076922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469206 1.473349 0.000000 4 C 2.875029 2.526617 1.487404 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469205 1.346771 7 H 1.088698 2.133822 3.470510 3.962254 3.393159 8 H 2.129717 1.090056 2.187378 3.498577 3.922458 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183656 3.393159 3.962257 3.470509 2.133822 11 C 4.218058 3.780304 2.485761 1.343545 2.441607 12 H 4.918112 4.219019 2.770004 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137147 2.702688 14 C 3.674808 2.441606 1.343544 2.485762 3.780306 15 H 4.599788 3.451757 2.140632 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486037 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441565 2.493161 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457325 4.304984 2.493162 0.000000 11 C 3.674808 5.304528 4.657900 2.637523 4.572959 12 H 4.599789 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613098 2.438470 4.765825 14 C 4.218059 4.572958 2.637523 4.657901 5.304529 15 H 4.918113 5.559874 3.717466 4.922862 6.001515 16 H 4.878066 4.765824 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079965 0.000000 13 H 1.079524 1.799522 0.000000 14 C 2.940625 2.697504 4.020096 0.000000 15 H 2.697504 2.077859 3.719460 1.079964 0.000000 16 H 4.020096 3.719459 5.099528 1.079524 1.799522 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 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182480 2.3558369 1.3601636 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 186.6683690275 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.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=898175. 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) = 0.872906531731E-01 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 0.000025273 -0.000040640 -0.000009168 2 6 -0.000042412 -0.000043379 -0.000006823 3 6 0.000033685 0.000004849 0.000001590 4 6 0.000021975 0.000028940 0.000002097 5 6 -0.000058314 -0.000017076 -0.000007224 6 6 -0.000022737 0.000042828 -0.000009172 7 1 0.000000404 0.000001614 0.000005606 8 1 0.000003115 0.000017429 0.000009743 9 1 0.000016536 -0.000005578 0.000009920 10 1 0.000001574 -0.000000531 0.000005475 11 6 0.000034616 0.000130235 0.000012975 12 1 0.000001730 -0.000066803 0.000004479 13 1 -0.000044287 -0.000027631 -0.000018450 14 6 0.000131756 -0.000033403 0.000012022 15 1 -0.000057208 0.000034322 0.000004961 16 1 -0.000045706 -0.000025176 -0.000018031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131756 RMS 0.000037546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081610 RMS 0.000022104 Search for a local minimum. Step number 8 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 4 5 6 7 8 DE= -1.16D-06 DEPred=-9.37D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 5.75D-03 DXNew= 2.4000D+00 1.7238D-02 Trust test= 1.23D+00 RLast= 5.75D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.01730 0.01823 0.01940 0.02021 0.02125 Eigenvalues --- 0.02169 0.02172 0.02211 0.02214 0.02341 Eigenvalues --- 0.02681 0.02681 0.04604 0.09616 0.15924 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16041 Eigenvalues --- 0.16654 0.22000 0.22354 0.24449 0.25000 Eigenvalues --- 0.25411 0.33522 0.33653 0.33672 0.33686 Eigenvalues --- 0.35230 0.37230 0.37230 0.37375 0.38524 Eigenvalues --- 0.39944 0.42185 0.43141 0.48575 0.53930 Eigenvalues --- 0.71383 0.76634 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-9.25030346D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.33644 -0.34958 0.00250 0.01065 Iteration 1 RMS(Cart)= 0.00030916 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00000 0.00005 -0.00006 -0.00001 2.54501 R2 2.75546 0.00004 -0.00007 0.00011 0.00005 2.75550 R3 2.05734 0.00000 0.00001 -0.00001 0.00000 2.05734 R4 2.78423 0.00004 0.00006 0.00003 0.00009 2.78431 R5 2.05991 -0.00001 -0.00003 -0.00003 -0.00006 2.05985 R6 2.81079 0.00006 -0.00003 0.00015 0.00012 2.81091 R7 2.53893 0.00003 -0.00001 0.00008 0.00007 2.53900 R8 2.78423 0.00004 0.00006 0.00003 0.00009 2.78431 R9 2.53893 0.00003 -0.00001 0.00007 0.00006 2.53900 R10 2.54503 -0.00001 0.00005 -0.00007 -0.00002 2.54501 R11 2.05990 -0.00001 -0.00003 -0.00003 -0.00005 2.05985 R12 2.05734 0.00000 0.00001 -0.00001 0.00000 2.05734 R13 2.04084 -0.00001 0.00001 0.00002 0.00002 2.04086 R14 2.04000 0.00000 -0.00008 -0.00001 -0.00009 2.03992 R15 2.04084 -0.00001 0.00001 0.00002 0.00002 2.04086 R16 2.04000 0.00000 -0.00008 -0.00001 -0.00009 2.03992 A1 2.10626 0.00000 -0.00001 -0.00001 -0.00002 2.10625 A2 2.12938 0.00000 -0.00006 0.00001 -0.00004 2.12933 A3 2.04755 0.00000 0.00006 0.00000 0.00006 2.04761 A4 2.13211 0.00001 0.00002 0.00004 0.00006 2.13217 A5 2.12040 0.00001 -0.00009 0.00010 0.00001 2.12042 A6 2.03068 -0.00002 0.00006 -0.00014 -0.00007 2.03060 A7 2.04482 -0.00001 -0.00002 -0.00003 -0.00005 2.04477 A8 2.09616 -0.00001 0.00004 -0.00009 -0.00006 2.09611 A9 2.14220 0.00002 -0.00002 0.00013 0.00011 2.14231 A10 2.04482 -0.00001 -0.00002 -0.00003 -0.00005 2.04477 A11 2.14220 0.00002 -0.00002 0.00013 0.00011 2.14231 A12 2.09616 -0.00001 0.00004 -0.00010 -0.00006 2.09611 A13 2.13210 0.00001 0.00002 0.00004 0.00006 2.13217 A14 2.03068 -0.00002 0.00006 -0.00014 -0.00007 2.03060 A15 2.12041 0.00001 -0.00009 0.00010 0.00001 2.12042 A16 2.10626 0.00000 -0.00001 -0.00001 -0.00002 2.10625 A17 2.04755 0.00000 0.00006 0.00000 0.00006 2.04761 A18 2.12937 0.00000 -0.00005 0.00001 -0.00004 2.12933 A19 2.15928 -0.00005 -0.00032 -0.00024 -0.00056 2.15871 A20 2.15377 -0.00003 -0.00014 -0.00012 -0.00026 2.15351 A21 1.97014 0.00008 0.00046 0.00036 0.00082 1.97096 A22 2.15928 -0.00005 -0.00032 -0.00024 -0.00056 2.15872 A23 2.15377 -0.00003 -0.00014 -0.00012 -0.00026 2.15351 A24 1.97014 0.00008 0.00046 0.00036 0.00082 1.97096 D1 0.00022 0.00000 0.00003 -0.00009 -0.00006 0.00016 D2 -3.14118 -0.00001 0.00010 -0.00041 -0.00030 -3.14148 D3 3.14151 0.00000 0.00009 0.00017 0.00025 -3.14142 D4 0.00012 0.00000 0.00016 -0.00015 0.00001 0.00013 D5 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D6 3.14123 0.00001 0.00005 0.00025 0.00030 3.14153 D7 -3.14138 -0.00001 -0.00005 -0.00025 -0.00030 3.14150 D8 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00008 D9 -0.00004 0.00000 -0.00003 0.00009 0.00006 0.00003 D10 3.14143 0.00000 0.00034 -0.00013 0.00021 -3.14155 D11 3.14137 0.00000 -0.00010 0.00039 0.00029 -3.14152 D12 -0.00035 0.00001 0.00027 0.00017 0.00044 0.00009 D13 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D14 3.14114 0.00000 0.00038 -0.00022 0.00016 3.14130 D15 3.14145 0.00000 -0.00038 0.00022 -0.00016 3.14130 D16 -0.00032 0.00000 0.00000 0.00000 0.00000 -0.00032 D17 3.14116 0.00001 0.00056 -0.00006 0.00050 -3.14152 D18 -0.00052 0.00001 0.00040 0.00006 0.00046 -0.00006 D19 -0.00057 0.00001 0.00095 -0.00029 0.00066 0.00009 D20 3.14094 0.00001 0.00079 -0.00017 0.00062 3.14155 D21 0.00042 0.00000 0.00003 -0.00009 -0.00006 0.00036 D22 -3.14102 0.00000 0.00010 -0.00039 -0.00029 -3.14131 D23 -3.14100 0.00000 -0.00034 0.00013 -0.00021 -3.14121 D24 0.00075 -0.00001 -0.00027 -0.00018 -0.00045 0.00030 D25 0.00054 -0.00001 -0.00096 0.00032 -0.00065 -0.00010 D26 -3.14093 -0.00001 -0.00078 0.00014 -0.00064 -3.14157 D27 -3.14124 -0.00001 -0.00057 0.00009 -0.00048 3.14147 D28 0.00048 -0.00001 -0.00039 -0.00008 -0.00047 0.00000 D29 -0.00025 0.00000 -0.00003 0.00009 0.00006 -0.00019 D30 -3.14155 0.00000 -0.00008 -0.00017 -0.00025 3.14138 D31 3.14118 0.00001 -0.00010 0.00041 0.00031 3.14149 D32 -0.00012 0.00000 -0.00015 0.00015 0.00000 -0.00012 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000309 0.001200 YES Predicted change in Energy=-1.475139D-07 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) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6799 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3159 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1607 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1594 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1013 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7393 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1013 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1606 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3492 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4903 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6799 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.316 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0042 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.7175 -DE/DX = -0.0001 ! ! A20 A(4,11,13) 123.402 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.8804 -DE/DX = 0.0001 ! ! A22 A(3,14,15) 123.7175 -DE/DX = -0.0001 ! ! A23 A(3,14,16) 123.402 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8805 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -180.0047 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0044 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9794 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.012 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0021 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -180.0093 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0129 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0201 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0154 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9743 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.0183 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -180.0248 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -0.0299 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -0.0325 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 179.9624 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.024 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.9671 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9659 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.043 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.031 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -179.9621 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 180.0204 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 0.0272 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0144 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0025 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9762 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.610366 -3.227793 -4.422846 2 6 0 -2.268190 -3.238072 -4.312176 3 6 0 -1.482086 -1.998275 -4.186866 4 6 0 -2.233791 -0.714799 -4.186856 5 6 0 -3.699639 -0.793915 -4.312508 6 6 0 -4.347255 -1.969570 -4.423063 7 1 0 -4.188728 -4.145505 -4.515386 8 1 0 -1.704094 -4.170818 -4.310928 9 1 0 -4.237187 0.154379 -4.311581 10 1 0 -5.430573 -2.025065 -4.515821 11 6 0 -1.630341 0.480686 -4.078321 12 1 0 -0.561912 0.606516 -3.983727 13 1 0 -2.165196 1.418395 -4.076521 14 6 0 -0.144180 -2.056754 -4.078699 15 1 0 0.488253 -1.186429 -3.984437 16 1 0 0.412030 -2.981956 -4.076922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469206 1.473349 0.000000 4 C 2.875029 2.526617 1.487404 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469205 1.346771 7 H 1.088698 2.133822 3.470510 3.962254 3.393159 8 H 2.129717 1.090056 2.187378 3.498577 3.922458 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183656 3.393159 3.962257 3.470509 2.133822 11 C 4.218058 3.780304 2.485761 1.343545 2.441607 12 H 4.918112 4.219019 2.770004 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137147 2.702688 14 C 3.674808 2.441606 1.343544 2.485762 3.780306 15 H 4.599788 3.451757 2.140632 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486037 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441565 2.493161 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457325 4.304984 2.493162 0.000000 11 C 3.674808 5.304528 4.657900 2.637523 4.572959 12 H 4.599789 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613098 2.438470 4.765825 14 C 4.218059 4.572958 2.637523 4.657901 5.304529 15 H 4.918113 5.559874 3.717466 4.922862 6.001515 16 H 4.878066 4.765824 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079965 0.000000 13 H 1.079524 1.799522 0.000000 14 C 2.940625 2.697504 4.020096 0.000000 15 H 2.697504 2.077859 3.719460 1.079964 0.000000 16 H 4.020096 3.719459 5.099528 1.079524 1.799522 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 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182480 2.3558369 1.3601636 ********************************************************************** 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 -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 Alpha virt. eigenvalues -- 0.14645 0.15763 0.17106 0.19248 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21490 0.21790 0.22057 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23027 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 1 1 C 1S 0.33426 0.36963 0.17346 0.28915 0.28443 2 1PX 0.11561 0.02839 0.08439 0.07218 -0.19072 3 1PY 0.04674 0.06064 -0.11962 -0.18980 0.12392 4 1PZ -0.00004 -0.00003 -0.00001 -0.00001 0.00000 5 2 C 1S 0.35013 0.13723 0.37814 0.28290 -0.21147 6 1PX 0.00347 -0.17979 0.03911 -0.19294 -0.15746 7 1PY 0.11793 0.05533 0.00096 0.01403 -0.01203 8 1PZ 0.00000 0.00001 -0.00001 0.00002 0.00003 9 3 C 1S 0.39203 -0.30081 0.30431 -0.14477 -0.16613 10 1PX -0.05119 -0.18271 -0.00279 -0.16520 0.24530 11 1PY 0.04425 -0.01648 -0.20406 0.09605 -0.06977 12 1PZ 0.00001 0.00000 0.00001 0.00002 0.00000 13 4 C 1S 0.39203 -0.30081 -0.30431 0.14477 -0.16613 14 1PX -0.05119 -0.18271 0.00279 0.16520 0.24530 15 1PY -0.04425 0.01648 -0.20406 0.09605 0.06977 16 1PZ 0.00001 -0.00003 -0.00002 0.00005 0.00005 17 5 C 1S 0.35013 0.13723 -0.37814 -0.28290 -0.21147 18 1PX 0.00347 -0.17979 -0.03911 0.19294 -0.15745 19 1PY -0.11793 -0.05533 0.00096 0.01403 0.01203 20 1PZ 0.00003 0.00001 -0.00001 0.00000 0.00002 21 6 C 1S 0.33426 0.36964 -0.17346 -0.28915 0.28443 22 1PX 0.11561 0.02839 -0.08439 -0.07218 -0.19072 23 1PY -0.04674 -0.06064 -0.11962 -0.18980 -0.12392 24 1PZ -0.00002 -0.00001 0.00003 0.00006 0.00003 25 7 H 1S 0.09871 0.14315 0.06985 0.14222 0.19343 26 8 H 1S 0.10971 0.03188 0.17482 0.11644 -0.08723 27 9 H 1S 0.10970 0.03188 -0.17482 -0.11644 -0.08723 28 10 H 1S 0.09871 0.14315 -0.06984 -0.14222 0.19343 29 11 C 1S 0.18952 -0.33456 -0.30693 0.34888 0.29561 30 1PX -0.08810 0.06597 0.11073 -0.03690 0.10980 31 1PY -0.06204 0.08583 0.00851 -0.00928 0.00969 32 1PZ -0.00002 0.00003 0.00002 0.00000 0.00002 33 12 H 1S 0.06826 -0.14961 -0.09081 0.13846 0.19994 34 13 H 1S 0.06308 -0.11398 -0.13957 0.15525 0.14331 35 14 C 1S 0.18952 -0.33456 0.30693 -0.34888 0.29561 36 1PX -0.08810 0.06597 -0.11073 0.03690 0.10980 37 1PY 0.06204 -0.08583 0.00851 -0.00928 -0.00969 38 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 39 15 H 1S 0.06826 -0.14961 0.09081 -0.13846 0.19994 40 16 H 1S 0.06308 -0.11398 0.13957 -0.15525 0.14331 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 1 1 C 1S 0.09120 -0.23898 -0.02955 0.02953 0.18608 2 1PX -0.10731 0.08581 0.35372 -0.11252 -0.14413 3 1PY 0.20443 0.14436 0.13971 0.30646 -0.08108 4 1PZ 0.00001 -0.00002 -0.00001 0.00004 0.00003 5 2 C 1S -0.27476 0.14267 -0.00857 -0.07172 -0.17412 6 1PX 0.03761 0.28507 -0.06646 0.28412 -0.02436 7 1PY 0.20846 -0.01807 0.28327 0.09923 0.21988 8 1PZ 0.00001 -0.00005 0.00005 0.00001 0.00004 9 3 C 1S 0.22565 0.19676 -0.09973 0.02536 0.21243 10 1PX 0.03490 -0.16362 -0.13677 -0.17007 0.14852 11 1PY 0.30882 -0.11173 0.08513 -0.25923 -0.08047 12 1PZ -0.00001 0.00003 0.00003 0.00009 -0.00004 13 4 C 1S 0.22565 -0.19676 -0.09973 0.02536 -0.21243 14 1PX 0.03490 0.16362 -0.13677 -0.17007 -0.14852 15 1PY -0.30882 -0.11173 -0.08513 0.25923 -0.08047 16 1PZ -0.00001 0.00006 0.00003 0.00008 -0.00009 17 5 C 1S -0.27476 -0.14267 -0.00857 -0.07172 0.17412 18 1PX 0.03761 -0.28507 -0.06646 0.28412 0.02436 19 1PY -0.20846 -0.01807 -0.28327 -0.09924 0.21988 20 1PZ 0.00005 0.00004 0.00011 0.00009 -0.00014 21 6 C 1S 0.09121 0.23898 -0.02955 0.02953 -0.18608 22 1PX -0.10731 -0.08581 0.35372 -0.11252 0.14413 23 1PY -0.20443 0.14436 -0.13971 -0.30646 -0.08108 24 1PZ 0.00006 -0.00003 0.00004 0.00013 -0.00002 25 7 H 1S 0.04318 -0.19632 -0.26430 -0.01011 0.20814 26 8 H 1S -0.25025 0.07857 -0.18669 -0.09008 -0.24461 27 9 H 1S -0.25025 -0.07857 -0.18669 -0.09008 0.24460 28 10 H 1S 0.04319 0.19632 -0.26430 -0.01011 -0.20814 29 11 C 1S -0.17150 0.25635 0.08899 0.03312 0.03274 30 1PX -0.05842 0.21619 0.26022 -0.18573 0.26364 31 1PY -0.17950 0.06781 0.09458 0.29030 0.24911 32 1PZ -0.00005 0.00008 0.00009 0.00013 0.00011 33 12 H 1S -0.07734 0.21252 0.18363 -0.17960 0.11036 34 13 H 1S -0.18705 0.16687 0.10419 0.19932 0.19271 35 14 C 1S -0.17150 -0.25635 0.08899 0.03312 -0.03274 36 1PX -0.05842 -0.21618 0.26022 -0.18572 -0.26364 37 1PY 0.17950 0.06781 -0.09458 -0.29030 0.24911 38 1PZ -0.00003 0.00001 -0.00001 0.00016 -0.00005 39 15 H 1S -0.07734 -0.21252 0.18363 -0.17960 -0.11036 40 16 H 1S -0.18705 -0.16687 0.10419 0.19932 -0.19271 11 12 13 14 15 O O O O O Eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 1 1 C 1S 0.02988 -0.05119 -0.06314 -0.00010 0.01583 2 1PX 0.30915 -0.28040 0.13745 -0.00005 -0.01296 3 1PY 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1 1 C 1S -0.02575 0.01978 0.00005 -0.00002 0.00001 2 1PX 0.29240 0.06093 0.00009 -0.00008 0.00005 3 1PY -0.00807 0.28083 0.00012 -0.00005 0.00001 4 1PZ 0.00012 -0.00023 0.44478 0.26137 0.32264 5 2 C 1S -0.02341 -0.02988 -0.00003 0.00006 -0.00002 6 1PX -0.34204 -0.11537 -0.00008 0.00022 0.00002 7 1PY -0.04986 -0.29122 -0.00018 -0.00004 -0.00008 8 1PZ 0.00025 -0.00010 0.22554 0.43020 0.36639 9 3 C 1S -0.06397 0.02319 0.00006 0.00000 -0.00005 10 1PX 0.29190 0.12191 0.00003 -0.00006 0.00000 11 1PY 0.01290 0.37178 0.00029 -0.00007 -0.00007 12 1PZ 0.00018 0.00029 -0.36021 0.34969 -0.23236 13 4 C 1S 0.06397 0.02319 0.00006 -0.00002 0.00003 14 1PX -0.29190 0.12190 0.00017 0.00010 -0.00005 15 1PY 0.01291 -0.37178 -0.00028 0.00013 -0.00005 16 1PZ -0.00017 0.00014 -0.36018 -0.34972 0.23236 17 5 C 1S 0.02341 -0.02988 -0.00005 -0.00004 0.00001 18 1PX 0.34204 -0.11537 -0.00015 -0.00012 0.00001 19 1PY -0.04987 0.29122 0.00025 -0.00031 -0.00015 20 1PZ -0.00006 -0.00039 0.22557 -0.43018 -0.36639 21 6 C 1S 0.02575 0.01978 0.00006 0.00002 -0.00002 22 1PX -0.29240 0.06093 0.00009 0.00009 -0.00004 23 1PY -0.00807 -0.28083 0.00001 0.00001 -0.00010 24 1PZ 0.00003 -0.00026 0.44480 -0.26134 -0.32264 25 7 H 1S -0.23254 -0.14927 -0.00007 0.00009 -0.00003 26 8 H 1S 0.02501 0.24147 0.00012 -0.00001 0.00000 27 9 H 1S -0.02501 0.24147 0.00011 -0.00012 0.00002 28 10 H 1S 0.23254 -0.14927 -0.00009 -0.00002 0.00003 29 11 C 1S -0.03696 -0.02483 0.00001 0.00003 0.00002 30 1PX 0.30502 -0.02266 -0.00002 -0.00013 -0.00003 31 1PY -0.06959 0.20312 0.00035 0.00027 -0.00027 32 1PZ -0.00013 0.00031 -0.34862 -0.35262 0.45570 33 12 H 1S 0.21125 -0.11561 -0.00011 -0.00011 0.00002 34 13 H 1S -0.07554 0.16752 0.00016 0.00008 -0.00002 35 14 C 1S 0.03696 -0.02483 -0.00002 -0.00001 0.00001 36 1PX -0.30502 -0.02267 -0.00013 0.00023 -0.00015 37 1PY -0.06958 -0.20311 -0.00039 0.00031 -0.00023 38 1PZ 0.00033 0.00047 -0.34864 0.35260 -0.45570 39 15 H 1S -0.21125 -0.11561 -0.00013 0.00014 -0.00002 40 16 H 1S 0.07554 0.16752 0.00018 -0.00012 0.00001 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 1 1 C 1S 0.00001 0.00000 0.00005 0.00007 0.08010 2 1PX 0.00004 -0.00002 0.00005 0.00004 -0.02050 3 1PY -0.00002 0.00001 0.00005 0.00008 0.29173 4 1PZ 0.33207 -0.25461 0.46483 0.33396 -0.00006 5 2 C 1S 0.00002 0.00006 -0.00003 -0.00001 0.06722 6 1PX -0.00001 0.00012 -0.00003 0.00000 0.08131 7 1PY 0.00008 -0.00004 0.00003 0.00008 0.18334 8 1PZ -0.36681 0.42613 -0.24834 -0.34500 0.00006 9 3 C 1S -0.00003 0.00000 0.00007 -0.00005 0.11696 10 1PX -0.00002 0.00001 -0.00003 0.00007 0.11657 11 1PY -0.00009 -0.00001 0.00007 0.00000 0.49736 12 1PZ -0.24644 -0.37397 -0.35486 0.44473 0.00001 13 4 C 1S -0.00002 0.00000 -0.00006 0.00006 -0.11697 14 1PX 0.00005 0.00009 -0.00009 0.00013 -0.11654 15 1PY 0.00008 0.00006 0.00005 0.00001 0.49735 16 1PZ -0.24644 -0.37396 0.35488 -0.44473 0.00001 17 5 C 1S 0.00000 0.00003 0.00001 0.00003 -0.06721 18 1PX 0.00000 0.00005 -0.00002 0.00005 -0.08127 19 1PY 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1PY -0.12603 0.12610 0.09936 -0.13841 -0.04898 16 1PZ -0.00010 0.00006 0.00000 -0.00002 -0.00006 17 5 C 1S -0.18040 0.12817 -0.09740 0.24250 -0.24852 18 1PX 0.04090 -0.18342 -0.09716 0.03323 0.07302 19 1PY -0.10619 -0.07657 -0.31464 0.10625 -0.15762 20 1PZ 0.00009 0.00001 0.00015 -0.00006 0.00009 21 6 C 1S -0.12875 -0.30574 -0.08788 -0.07231 -0.08805 22 1PX 0.24468 0.04520 -0.07086 -0.02694 0.25915 23 1PY -0.06899 -0.11267 -0.03361 -0.06930 0.10077 24 1PZ 0.00000 0.00008 0.00001 0.00003 -0.00004 25 7 H 1S 0.33591 -0.30961 0.01558 0.05965 -0.21602 26 8 H 1S 0.24089 0.02298 0.35575 -0.26575 -0.31036 27 9 H 1S 0.24089 -0.02297 0.35574 -0.26573 0.31038 28 10 H 1S 0.33589 0.30962 0.01558 0.05966 0.21602 29 11 C 1S 0.10878 -0.09484 -0.08061 -0.02221 0.01555 30 1PX -0.25974 0.27743 0.03867 -0.30871 -0.18326 31 1PY -0.15053 0.15907 0.31270 0.22925 0.19562 32 1PZ -0.00006 0.00009 0.00018 0.00009 0.00011 33 12 H 1S 0.08044 -0.11733 0.15194 0.34483 0.24138 34 13 H 1S 0.05252 -0.06926 -0.24932 -0.19749 -0.21204 35 14 C 1S 0.10879 0.09484 -0.08061 -0.02220 -0.01555 36 1PX -0.25975 -0.27743 0.03868 -0.30871 0.18326 37 1PY 0.15054 0.15907 -0.31270 -0.22924 0.19562 38 1PZ 0.00000 0.00002 0.00015 0.00019 -0.00017 39 15 H 1S 0.08045 0.11733 0.15194 0.34482 -0.24139 40 16 H 1S 0.05252 0.06925 -0.24932 -0.19748 0.21204 36 37 38 39 40 V V V V V Eigenvalues -- 0.22522 0.22716 0.23027 0.23122 0.24285 1 1 C 1S -0.24839 -0.05368 0.06215 0.18659 -0.04202 2 1PX 0.08760 -0.35082 -0.11675 -0.01879 -0.11720 3 1PY 0.19806 -0.18088 0.07344 -0.14386 -0.00909 4 1PZ 0.00000 0.00003 0.00001 -0.00001 0.00002 5 2 C 1S 0.11327 0.02171 0.20004 -0.08221 0.10507 6 1PX -0.19657 -0.05016 0.01981 0.17356 -0.01001 7 1PY -0.09175 0.33532 -0.13880 -0.00889 0.08486 8 1PZ 0.00001 0.00006 -0.00002 -0.00001 0.00000 9 3 C 1S 0.09700 -0.03247 0.08535 -0.14604 0.00797 10 1PX -0.03139 0.10889 0.09655 -0.10379 0.20751 11 1PY -0.05779 -0.05378 0.23305 0.14351 -0.06734 12 1PZ 0.00001 -0.00003 -0.00005 -0.00001 -0.00001 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1S 0.00000 1.11380 18 1PX 0.00000 0.00000 0.97901 19 1PY 0.00000 0.00000 0.00000 1.07028 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00633 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11888 32 1PZ 0.00000 1.04767 33 12 H 1S 0.00000 0.00000 0.84180 34 13 H 1S 0.00000 0.00000 0.00000 0.84362 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11888 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11380 6 1PX 0.97901 7 1PY 1.07028 8 1PZ 1.00633 9 3 C 1S 1.08949 10 1PX 0.94793 11 1PY 0.94901 12 1PZ 0.95140 13 4 C 1S 1.08949 14 1PX 0.94793 15 1PY 0.94901 16 1PZ 0.95140 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07582 31 1PY 1.11888 32 1PZ 1.04767 33 12 H 1S 0.84180 34 13 H 1S 0.84362 35 14 C 1S 1.12369 36 1PX 1.07582 37 1PY 1.11888 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366059 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843615 0.000000 0.000000 0.000000 14 C 0.000000 4.366059 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843615 Mulliken charges: 1 1 C -0.138157 2 C -0.169424 3 C 0.062182 4 C 0.062182 5 C -0.169424 6 C -0.138157 7 H 0.146126 8 H 0.150745 9 H 0.150745 10 H 0.146126 11 C -0.366059 12 H 0.158202 13 H 0.156385 14 C -0.366059 15 H 0.158202 16 H 0.156385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018679 3 C 0.062182 4 C 0.062182 5 C -0.018679 6 C 0.007968 11 C -0.051472 14 C -0.051472 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2460 Y= 0.0000 Z= -0.0003 Tot= 0.2460 N-N= 1.866683690275D+02 E-N=-3.231336556479D+02 KE=-2.480835539382D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086349 -1.081349 2 O -1.009419 -1.000132 3 O -0.986895 -0.982690 4 O -0.899547 -0.888588 5 O -0.832950 -0.832234 6 O -0.764136 -0.752335 7 O -0.716598 -0.712501 8 O -0.625649 -0.604312 9 O -0.602164 -0.556514 10 O -0.589351 -0.589844 11 O -0.524625 -0.505935 12 O -0.520479 -0.476485 13 O -0.503268 -0.506173 14 O -0.489498 -0.472700 15 O -0.483773 -0.468006 16 O -0.445081 -0.422642 17 O -0.423332 -0.419226 18 O -0.396354 -0.399904 19 O -0.394916 -0.395015 20 O -0.315691 -0.337592 21 V -0.025022 -0.291017 22 V 0.042009 -0.252203 23 V 0.042300 -0.247875 24 V 0.098316 -0.215639 25 V 0.143756 -0.196691 26 V 0.146452 -0.192303 27 V 0.157626 -0.207676 28 V 0.171062 -0.177249 29 V 0.192483 -0.180416 30 V 0.200499 -0.188935 31 V 0.201372 -0.206678 32 V 0.214897 -0.188822 33 V 0.217899 -0.200696 34 V 0.220569 -0.217510 35 V 0.222251 -0.214189 36 V 0.225224 -0.215617 37 V 0.227158 -0.182063 38 V 0.230274 -0.198157 39 V 0.231223 -0.221455 40 V 0.242850 -0.220073 Total kinetic energy from orbitals=-2.480835539382D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C8H8|JR3915|24-Jan-2018|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-3.6103659027,-3.2277930575, -4.4228460641|C,-2.2681897555,-3.2380718946,-4.3121759387|C,-1.4820858 315,-1.9982750744,-4.1868656348|C,-2.2337909901,-0.714798787,-4.186855 9434|C,-3.6996389998,-0.7939150775,-4.3125075739|C,-4.3472546777,-1.96 95696581,-4.4230628742|H,-4.1887282743,-4.1455054472,-4.5153859799|H,- 1.7040936756,-4.1708179862,-4.3109278373|H,-4.2371869617,0.1543785085, -4.3115808219|H,-5.4305729523,-2.0250645815,-4.515821415|C,-1.63034146 41,0.4806857276,-4.0783206631|H,-0.5619116779,0.6065158336,-3.98372675 46|H,-2.1651961254,1.4183951472,-4.0765206654|C,-0.1441802145,-2.05675 40677,-4.0786993952|H,0.4882531225,-1.1864291997,-3.984437452|H,0.4120 299706,-2.9819560054,-4.0769223564||Version=EM64W-G09RevD.01|State=1-A |HF=0.0872907|RMSD=6.164e-009|RMSF=3.755e-005|Dipole=-0.0831221,-0.048 6827,-0.0093984|PG=C01 [X(C8H8)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 21:06:12 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=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=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr3915\Desktop\TS lab\Exercise 3\Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.6103659027,-3.2277930575,-4.4228460641 C,0,-2.2681897555,-3.2380718946,-4.3121759387 C,0,-1.4820858315,-1.9982750744,-4.1868656348 C,0,-2.2337909901,-0.714798787,-4.1868559434 C,0,-3.6996389998,-0.7939150775,-4.3125075739 C,0,-4.3472546777,-1.9695696581,-4.4230628742 H,0,-4.1887282743,-4.1455054472,-4.5153859799 H,0,-1.7040936756,-4.1708179862,-4.3109278373 H,0,-4.2371869617,0.1543785085,-4.3115808219 H,0,-5.4305729523,-2.0250645815,-4.515821415 C,0,-1.6303414641,0.4806857276,-4.0783206631 H,0,-0.5619116779,0.6065158336,-3.9837267546 H,0,-2.1651961254,1.4183951472,-4.0765206654 C,0,-0.1441802145,-2.0567540677,-4.0786993952 H,0,0.4882531225,-1.1864291997,-3.984437452 H,0,0.4120299706,-2.9819560054,-4.0769223564 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) 1.4581 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4733 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0901 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4874 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3435 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4733 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3435 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0901 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6799 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0042 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3159 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1607 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.4902 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3491 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1594 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.1013 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.7393 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1596 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7391 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1013 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1606 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3492 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.4903 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6799 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.316 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0042 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.7175 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 123.402 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.8804 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.7175 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.402 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.8805 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0126 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.9761 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0067 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0044 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9794 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.988 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0042 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0021 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.9907 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.9871 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -0.0201 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.0154 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9743 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) 179.9921 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) -0.0183 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) 179.9752 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) -0.0299 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) -0.0325 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) 179.9624 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.024 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.9671 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9659 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.043 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) 0.031 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -179.9621 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) -179.9796 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) 0.0272 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0144 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9975 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9762 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0069 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 -3.610366 -3.227793 -4.422846 2 6 0 -2.268190 -3.238072 -4.312176 3 6 0 -1.482086 -1.998275 -4.186866 4 6 0 -2.233791 -0.714799 -4.186856 5 6 0 -3.699639 -0.793915 -4.312508 6 6 0 -4.347255 -1.969570 -4.423063 7 1 0 -4.188728 -4.145505 -4.515386 8 1 0 -1.704094 -4.170818 -4.310928 9 1 0 -4.237187 0.154379 -4.311581 10 1 0 -5.430573 -2.025065 -4.515821 11 6 0 -1.630341 0.480686 -4.078321 12 1 0 -0.561912 0.606516 -3.983727 13 1 0 -2.165196 1.418395 -4.076521 14 6 0 -0.144180 -2.056754 -4.078699 15 1 0 0.488253 -1.186429 -3.984437 16 1 0 0.412030 -2.981956 -4.076922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346770 0.000000 3 C 2.469206 1.473349 0.000000 4 C 2.875029 2.526617 1.487404 0.000000 5 C 2.438013 2.832481 2.526620 1.473349 0.000000 6 C 1.458126 2.438012 2.875031 2.469205 1.346771 7 H 1.088698 2.133822 3.470510 3.962254 3.393159 8 H 2.129717 1.090056 2.187378 3.498577 3.922458 9 H 3.441565 3.922457 3.498579 2.187378 1.090055 10 H 2.183656 3.393159 3.962257 3.470509 2.133822 11 C 4.218058 3.780304 2.485761 1.343545 2.441607 12 H 4.918112 4.219019 2.770004 2.140634 3.451758 13 H 4.878065 4.663564 3.486037 2.137147 2.702688 14 C 3.674808 2.441606 1.343544 2.485762 3.780306 15 H 4.599788 3.451757 2.140632 2.770006 4.219021 16 H 4.044721 2.702687 2.137145 3.486037 4.663566 6 7 8 9 10 6 C 0.000000 7 H 2.183655 0.000000 8 H 3.441565 2.493161 0.000000 9 H 2.129718 4.304984 5.012373 0.000000 10 H 1.088698 2.457325 4.304984 2.493162 0.000000 11 C 3.674808 5.304528 4.657900 2.637523 4.572959 12 H 4.599789 6.001514 4.922861 3.717468 5.559874 13 H 4.044722 5.936689 5.613098 2.438470 4.765825 14 C 4.218059 4.572958 2.637523 4.657901 5.304529 15 H 4.918113 5.559874 3.717466 4.922862 6.001515 16 H 4.878066 4.765824 2.438469 5.613099 5.936690 11 12 13 14 15 11 C 0.000000 12 H 1.079965 0.000000 13 H 1.079524 1.799522 0.000000 14 C 2.940625 2.697504 4.020096 0.000000 15 H 2.697504 2.077859 3.719460 1.079964 0.000000 16 H 4.020096 3.719459 5.099528 1.079524 1.799522 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 -1.848844 -0.729066 0.000241 2 6 0 -0.690578 -1.416241 0.000042 3 6 0 0.620318 -0.743702 -0.000115 4 6 0 0.620314 0.743703 -0.000092 5 6 0 -0.690583 1.416240 -0.000267 6 6 0 -1.848847 0.729060 0.000036 7 1 0 -2.816140 -1.228667 0.000282 8 1 0 -0.675161 -2.506187 -0.000196 9 1 0 -0.675168 2.506186 -0.000810 10 1 0 -2.816144 1.228659 -0.000135 11 6 0 1.750425 1.470315 0.000282 12 1 0 2.740492 1.038933 0.000108 13 1 0 1.762912 2.549766 0.000899 14 6 0 1.750429 -1.470311 -0.000123 15 1 0 2.740495 -1.038926 -0.000623 16 1 0 1.762919 -2.549762 0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2182480 2.3558369 1.3601636 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.493809429487 -1.377734135118 0.000455904988 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 -1.305003711740 -2.676307327061 0.000078991575 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 1.172231282762 -1.405392286412 -0.000217245532 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 1.172223712669 1.405394790379 -0.000174743626 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 -1.305012999499 2.676306334700 -0.000505191594 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 -3.493815101363 1.377724518158 0.000067764143 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 -5.321733860497 -2.321843366160 0.000532397191 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 -1.275868892116 -4.736007788093 -0.000370178808 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 -1.275882657051 4.736005074662 -0.001529736755 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -5.321741848211 2.321828491445 -0.000254864851 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 C11 Shell 11 SP 6 bf 29 - 32 3.307823077488 2.778491898998 0.000533794989 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 33 - 33 5.178778948622 1.963298279843 0.000204324159 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 34 - 34 3.331421274107 4.818359469971 0.001698840968 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 C14 Shell 14 SP 6 bf 35 - 38 3.307831356786 -2.778484191381 -0.000232215718 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 H15 Shell 15 S 6 bf 39 - 39 5.178784312205 -1.963286148754 -0.001178064241 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 3.331433597245 -4.818351626483 0.000854926990 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 186.6683690275 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\jr3915\Desktop\TS lab\Exercise 3\Xylylene.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=898175. 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) = 0.872906531750E-01 A.U. after 2 cycles NFock= 1 Conv=0.68D-09 -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=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-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 74.08 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 -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 Alpha occ. eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 Alpha occ. eigenvalues -- -0.52463 -0.52048 -0.50327 -0.48950 -0.48377 Alpha occ. eigenvalues -- -0.44508 -0.42333 -0.39635 -0.39492 -0.31569 Alpha virt. eigenvalues -- -0.02502 0.04201 0.04230 0.09832 0.14376 Alpha virt. eigenvalues -- 0.14645 0.15763 0.17106 0.19248 0.20050 Alpha virt. eigenvalues -- 0.20137 0.21490 0.21790 0.22057 0.22225 Alpha virt. eigenvalues -- 0.22522 0.22716 0.23027 0.23122 0.24285 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08635 -1.00942 -0.98689 -0.89955 -0.83295 1 1 C 1S 0.33426 0.36963 0.17346 0.28915 0.28443 2 1PX 0.11561 0.02839 0.08439 0.07218 -0.19072 3 1PY 0.04674 0.06064 -0.11962 -0.18980 0.12392 4 1PZ -0.00004 -0.00003 -0.00001 -0.00001 0.00000 5 2 C 1S 0.35013 0.13723 0.37814 0.28290 -0.21147 6 1PX 0.00347 -0.17979 0.03911 -0.19294 -0.15746 7 1PY 0.11793 0.05533 0.00096 0.01403 -0.01203 8 1PZ 0.00000 0.00001 -0.00001 0.00002 0.00003 9 3 C 1S 0.39203 -0.30081 0.30431 -0.14477 -0.16613 10 1PX -0.05119 -0.18271 -0.00279 -0.16520 0.24530 11 1PY 0.04425 -0.01648 -0.20406 0.09605 -0.06977 12 1PZ 0.00001 0.00000 0.00001 0.00002 0.00000 13 4 C 1S 0.39203 -0.30081 -0.30431 0.14477 -0.16613 14 1PX -0.05119 -0.18271 0.00279 0.16520 0.24530 15 1PY -0.04425 0.01648 -0.20406 0.09605 0.06977 16 1PZ 0.00001 -0.00003 -0.00002 0.00005 0.00005 17 5 C 1S 0.35013 0.13723 -0.37814 -0.28290 -0.21147 18 1PX 0.00347 -0.17979 -0.03911 0.19294 -0.15745 19 1PY -0.11793 -0.05533 0.00096 0.01403 0.01203 20 1PZ 0.00003 0.00001 -0.00001 0.00000 0.00002 21 6 C 1S 0.33426 0.36964 -0.17346 -0.28915 0.28443 22 1PX 0.11561 0.02839 -0.08439 -0.07218 -0.19072 23 1PY -0.04674 -0.06064 -0.11962 -0.18980 -0.12392 24 1PZ -0.00002 -0.00001 0.00003 0.00006 0.00003 25 7 H 1S 0.09871 0.14315 0.06985 0.14222 0.19343 26 8 H 1S 0.10971 0.03188 0.17482 0.11644 -0.08723 27 9 H 1S 0.10970 0.03188 -0.17482 -0.11644 -0.08723 28 10 H 1S 0.09871 0.14315 -0.06984 -0.14222 0.19343 29 11 C 1S 0.18952 -0.33456 -0.30693 0.34888 0.29561 30 1PX -0.08810 0.06597 0.11073 -0.03690 0.10980 31 1PY -0.06204 0.08583 0.00851 -0.00928 0.00969 32 1PZ -0.00002 0.00003 0.00002 0.00000 0.00002 33 12 H 1S 0.06826 -0.14961 -0.09081 0.13846 0.19994 34 13 H 1S 0.06308 -0.11398 -0.13957 0.15525 0.14331 35 14 C 1S 0.18952 -0.33456 0.30693 -0.34888 0.29561 36 1PX -0.08810 0.06597 -0.11073 0.03690 0.10980 37 1PY 0.06204 -0.08583 0.00851 -0.00928 -0.00969 38 1PZ 0.00000 0.00000 0.00001 0.00000 -0.00001 39 15 H 1S 0.06826 -0.14961 0.09081 -0.13846 0.19994 40 16 H 1S 0.06308 -0.11398 0.13957 -0.15525 0.14331 6 7 8 9 10 O O O O O Eigenvalues -- -0.76414 -0.71660 -0.62565 -0.60216 -0.58935 1 1 C 1S 0.09120 -0.23898 -0.02955 0.02953 0.18608 2 1PX -0.10731 0.08581 0.35372 -0.11252 -0.14413 3 1PY 0.20443 0.14436 0.13971 0.30646 -0.08108 4 1PZ 0.00001 -0.00002 -0.00001 0.00004 0.00003 5 2 C 1S -0.27476 0.14267 -0.00857 -0.07172 -0.17412 6 1PX 0.03761 0.28507 -0.06646 0.28412 -0.02436 7 1PY 0.20846 -0.01807 0.28327 0.09923 0.21988 8 1PZ 0.00001 -0.00005 0.00005 0.00001 0.00004 9 3 C 1S 0.22565 0.19676 -0.09973 0.02536 0.21243 10 1PX 0.03490 -0.16362 -0.13677 -0.17007 0.14852 11 1PY 0.30882 -0.11173 0.08513 -0.25923 -0.08047 12 1PZ -0.00001 0.00003 0.00003 0.00009 -0.00004 13 4 C 1S 0.22565 -0.19676 -0.09973 0.02536 -0.21243 14 1PX 0.03490 0.16362 -0.13677 -0.17007 -0.14852 15 1PY -0.30882 -0.11173 -0.08513 0.25923 -0.08047 16 1PZ -0.00001 0.00006 0.00003 0.00008 -0.00009 17 5 C 1S -0.27476 -0.14267 -0.00857 -0.07172 0.17412 18 1PX 0.03761 -0.28507 -0.06646 0.28412 0.02436 19 1PY -0.20846 -0.01807 -0.28327 -0.09924 0.21988 20 1PZ 0.00005 0.00004 0.00011 0.00009 -0.00014 21 6 C 1S 0.09121 0.23898 -0.02955 0.02953 -0.18608 22 1PX -0.10731 -0.08581 0.35372 -0.11252 0.14413 23 1PY -0.20443 0.14436 -0.13971 -0.30646 -0.08108 24 1PZ 0.00006 -0.00003 0.00004 0.00013 -0.00002 25 7 H 1S 0.04318 -0.19632 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1S 0.00000 1.11380 18 1PX 0.00000 0.00000 0.97901 19 1PY 0.00000 0.00000 0.00000 1.07028 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.00633 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04555 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99461 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85387 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.84926 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12369 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07582 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11888 32 1PZ 0.00000 1.04767 33 12 H 1S 0.00000 0.00000 0.84180 34 13 H 1S 0.00000 0.00000 0.00000 0.84362 35 14 C 1S 0.00000 0.00000 0.00000 0.00000 1.12369 36 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PX 1.07582 37 1PY 0.00000 1.11888 38 1PZ 0.00000 0.00000 1.04767 39 15 H 1S 0.00000 0.00000 0.00000 0.84180 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84361 Gross orbital populations: 1 1 1 C 1S 1.10713 2 1PX 1.04555 3 1PY 0.99087 4 1PZ 0.99461 5 2 C 1S 1.11380 6 1PX 0.97901 7 1PY 1.07028 8 1PZ 1.00633 9 3 C 1S 1.08949 10 1PX 0.94793 11 1PY 0.94901 12 1PZ 0.95140 13 4 C 1S 1.08949 14 1PX 0.94793 15 1PY 0.94901 16 1PZ 0.95140 17 5 C 1S 1.11380 18 1PX 0.97901 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10713 22 1PX 1.04555 23 1PY 0.99087 24 1PZ 0.99461 25 7 H 1S 0.85387 26 8 H 1S 0.84926 27 9 H 1S 0.84926 28 10 H 1S 0.85387 29 11 C 1S 1.12369 30 1PX 1.07582 31 1PY 1.11888 32 1PZ 1.04767 33 12 H 1S 0.84180 34 13 H 1S 0.84362 35 14 C 1S 1.12369 36 1PX 1.07582 37 1PY 1.11888 38 1PZ 1.04767 39 15 H 1S 0.84180 40 16 H 1S 0.84361 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138157 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169424 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937818 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937818 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169424 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138157 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 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 C 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 0.853874 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849255 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849255 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853874 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366059 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.841798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.843615 0.000000 0.000000 0.000000 14 C 0.000000 4.366059 0.000000 0.000000 15 H 0.000000 0.000000 0.841798 0.000000 16 H 0.000000 0.000000 0.000000 0.843615 Mulliken charges: 1 1 C -0.138157 2 C -0.169424 3 C 0.062182 4 C 0.062182 5 C -0.169424 6 C -0.138157 7 H 0.146126 8 H 0.150745 9 H 0.150745 10 H 0.146126 11 C -0.366059 12 H 0.158202 13 H 0.156385 14 C -0.366059 15 H 0.158202 16 H 0.156385 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007969 2 C -0.018679 3 C 0.062182 4 C 0.062182 5 C -0.018679 6 C 0.007968 11 C -0.051472 14 C -0.051472 APT charges: 1 1 C -0.153139 2 C -0.193732 3 C 0.072288 4 C 0.072287 5 C -0.193731 6 C -0.153140 7 H 0.178362 8 H 0.172905 9 H 0.172905 10 H 0.178362 11 C -0.463417 12 H 0.165581 13 H 0.221130 14 C -0.463418 15 H 0.165581 16 H 0.221130 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025223 2 C -0.020827 3 C 0.072288 4 C 0.072287 5 C -0.020826 6 C 0.025222 11 C -0.076707 14 C -0.076707 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2460 Y= 0.0000 Z= -0.0003 Tot= 0.2460 N-N= 1.866683690275D+02 E-N=-3.231336556470D+02 KE=-2.480835539348D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086349 -1.081349 2 O -1.009419 -1.000132 3 O -0.986895 -0.982690 4 O -0.899547 -0.888588 5 O -0.832950 -0.832234 6 O -0.764136 -0.752335 7 O -0.716598 -0.712501 8 O -0.625649 -0.604312 9 O -0.602164 -0.556514 10 O -0.589351 -0.589844 11 O -0.524625 -0.505935 12 O -0.520479 -0.476485 13 O -0.503268 -0.506173 14 O -0.489498 -0.472700 15 O -0.483773 -0.468006 16 O -0.445081 -0.422642 17 O -0.423332 -0.419226 18 O -0.396354 -0.399904 19 O -0.394916 -0.395015 20 O -0.315691 -0.337592 21 V -0.025022 -0.291017 22 V 0.042009 -0.252203 23 V 0.042300 -0.247875 24 V 0.098316 -0.215639 25 V 0.143756 -0.196691 26 V 0.146452 -0.192303 27 V 0.157626 -0.207676 28 V 0.171062 -0.177249 29 V 0.192483 -0.180416 30 V 0.200499 -0.188935 31 V 0.201372 -0.206678 32 V 0.214897 -0.188822 33 V 0.217899 -0.200696 34 V 0.220569 -0.217510 35 V 0.222251 -0.214189 36 V 0.225224 -0.215617 37 V 0.227158 -0.182063 38 V 0.230274 -0.198157 39 V 0.231223 -0.221455 40 V 0.242850 -0.220073 Total kinetic energy from orbitals=-2.480835539348D+01 Exact polarizability: 107.322 0.000 101.900 -0.003 0.004 13.022 Approx polarizability: 84.772 0.000 65.479 -0.004 0.001 8.422 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 --- -4.0225 -3.3873 -0.6456 -0.0031 0.1162 0.6335 Low frequencies --- 5.6190 194.4748 337.1509 Diagonal vibrational polarizability: 2.6913747 2.6616187 10.7951047 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 -- 5.5289 194.4748 337.1509 Red. masses -- 3.1299 3.1737 2.5153 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8156 0.0684 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 13 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2433 410.8680 419.8099 Red. masses -- 2.0938 2.2743 2.9194 Frc consts -- 0.1840 0.2262 0.3031 IR Inten -- 0.0000 9.2918 2.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 13 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5051 553.9575 576.3154 Red. masses -- 4.7303 6.8549 1.0736 Frc consts -- 0.6249 1.2394 0.2101 IR Inten -- 0.4052 0.8632 12.3170 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.12 0.00 -0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 0.11 0.00 -0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 -0.01 0.00 0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 -0.01 0.00 0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 0.11 0.00 -0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 0.12 0.00 -0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 -0.04 0.00 -0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 0.11 0.00 -0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 0.11 0.00 -0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 -0.04 0.00 -0.16 0.20 0.00 0.00 0.00 0.11 11 6 -0.11 -0.17 0.00 0.16 0.02 0.00 0.00 0.00 0.01 12 1 -0.20 -0.40 0.00 0.17 0.03 0.00 0.00 0.00 0.48 13 1 0.13 -0.18 0.00 0.16 0.02 0.00 0.00 0.00 -0.43 14 6 0.11 -0.17 0.00 0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 -0.40 0.00 0.17 -0.03 0.00 0.00 0.00 0.48 16 1 -0.13 -0.18 0.00 0.16 -0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.8294 707.7159 805.5104 Red. masses -- 1.1188 2.6684 1.2630 Frc consts -- 0.2332 0.7875 0.4828 IR Inten -- 0.0000 0.0000 73.0680 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 13 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6077 836.7542 895.8184 Red. masses -- 5.9966 3.4484 1.5246 Frc consts -- 2.3618 1.4225 0.7209 IR Inten -- 1.9319 0.7479 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 0.17 0.00 0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 -0.23 0.00 0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 -0.01 0.00 -0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 -0.01 0.00 -0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 -0.23 0.00 0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 0.17 0.00 0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 0.05 0.00 0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 -0.21 0.00 0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 -0.21 0.00 0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 0.05 0.00 0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 -0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.22 0.23 0.00 -0.03 0.11 0.00 0.00 0.00 0.10 13 1 0.02 0.07 0.00 -0.49 -0.13 0.00 0.00 0.00 0.06 14 6 -0.15 0.06 0.00 -0.12 0.15 0.00 0.00 0.00 0.00 15 1 -0.22 0.23 0.00 -0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 0.07 0.00 -0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4217 954.0885 958.9550 Red. masses -- 1.5683 1.5646 1.4495 Frc consts -- 0.8364 0.8391 0.7854 IR Inten -- 5.9422 2.6895 0.0371 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 2 6 0.05 0.08 0.00 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 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 6 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.08 -0.05 0.00 0.08 -0.16 0.00 0.00 0.00 -0.42 8 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 10 1 0.08 0.05 0.00 -0.08 -0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 13 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 14 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7902 1029.2923 1036.8864 Red. masses -- 1.6671 1.3924 1.3612 Frc consts -- 0.9506 0.8691 0.8623 IR Inten -- 0.0000 0.0000 187.9276 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -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 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.2123 1163.6433 1194.5955 Red. masses -- 1.8776 1.4190 1.0638 Frc consts -- 1.3367 1.1321 0.8944 IR Inten -- 3.3490 16.1311 3.3813 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.16 0.00 -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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 13 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 14 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0679 1314.9679 1330.0839 Red. masses -- 1.3562 1.2491 1.1718 Frc consts -- 1.2849 1.2725 1.2214 IR Inten -- 0.0114 7.4267 33.2388 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 0.00 -0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 8 1 -0.67 -0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.67 -0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 10 1 0.00 -0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 1 0.04 0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 13 1 -0.14 -0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 14 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 15 1 -0.04 0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 0.14 -0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6674 1378.1902 1415.1202 Red. masses -- 1.5177 1.7733 6.0175 Frc consts -- 1.6409 1.9845 7.0999 IR Inten -- 2.0570 4.0604 23.3375 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 0.21 0.00 2 6 -0.08 -0.05 0.00 -0.07 0.01 0.00 -0.19 -0.13 0.00 3 6 0.07 0.04 0.00 -0.04 -0.10 0.00 0.19 0.31 0.00 4 6 -0.07 0.04 0.00 -0.04 0.10 0.00 0.19 -0.31 0.00 5 6 0.08 -0.05 0.00 -0.07 -0.01 0.00 -0.19 0.13 0.00 6 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 -0.21 0.00 7 1 0.15 -0.32 0.00 0.12 -0.12 0.00 0.24 -0.36 0.00 8 1 0.20 -0.03 0.00 0.53 0.03 0.00 0.08 -0.06 0.00 9 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 0.08 0.06 0.00 10 1 -0.15 -0.32 0.00 0.12 0.12 0.00 0.24 0.36 0.00 11 6 -0.04 -0.05 0.00 0.06 0.02 0.00 -0.05 0.02 0.00 12 1 0.15 0.41 0.00 -0.04 -0.19 0.00 -0.06 -0.12 0.00 13 1 0.34 -0.04 0.00 -0.34 0.04 0.00 0.23 -0.02 0.00 14 6 0.04 -0.05 0.00 0.06 -0.02 0.00 -0.05 -0.02 0.00 15 1 -0.15 0.41 0.00 -0.04 0.19 0.00 -0.06 0.12 0.00 16 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7262 1748.7375 1748.7526 Red. masses -- 10.1093 9.4690 9.7236 Frc consts -- 17.5334 17.0609 17.5201 IR Inten -- 0.3058 0.8981 1.3380 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 0.30 0.00 0.23 -0.13 0.00 -0.15 0.13 0.00 2 6 0.40 -0.18 0.00 -0.21 0.10 0.00 0.11 -0.09 0.00 3 6 -0.14 0.08 0.00 -0.26 0.13 0.00 0.41 -0.33 0.00 4 6 -0.14 -0.08 0.00 0.37 0.23 0.00 0.31 0.27 0.00 5 6 0.40 0.18 0.00 0.23 0.12 0.00 0.04 0.05 0.00 6 6 -0.31 -0.30 0.00 -0.26 -0.16 0.00 -0.07 -0.08 0.00 7 1 -0.22 0.05 0.00 0.03 0.19 0.00 -0.09 -0.03 0.00 8 1 -0.04 -0.16 0.00 -0.02 0.09 0.00 0.12 -0.09 0.00 9 1 -0.04 0.16 0.00 0.05 0.12 0.00 0.11 0.06 0.00 10 1 -0.22 -0.05 0.00 -0.05 0.19 0.00 -0.08 -0.03 0.00 11 6 0.07 0.06 0.00 -0.32 -0.20 0.00 -0.26 -0.18 0.00 12 1 0.03 -0.01 0.00 -0.19 0.11 0.00 -0.15 0.08 0.00 13 1 0.01 0.06 0.00 0.03 -0.19 0.00 -0.03 -0.16 0.00 14 6 0.07 -0.06 0.00 0.23 -0.13 0.00 -0.35 0.23 0.00 15 1 0.03 0.01 0.00 0.13 0.08 0.00 -0.20 -0.11 0.00 16 1 0.01 -0.06 0.00 -0.04 -0.14 0.00 -0.02 0.22 0.00 34 35 36 A A A Frequencies -- 1766.0493 2726.7804 2726.8384 Red. masses -- 9.7963 1.0956 1.0941 Frc consts -- 18.0019 4.7996 4.7933 IR Inten -- 0.0340 42.7355 37.7759 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 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 0.14 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 0.03 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 10 1 -0.03 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 1 0.10 -0.05 0.00 -0.50 0.18 0.00 0.48 -0.18 0.00 13 1 -0.02 0.12 0.00 0.04 0.47 0.00 -0.04 -0.46 0.00 14 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 15 1 -0.10 -0.05 0.00 -0.49 -0.17 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9294 2748.5412 2755.5746 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7501 4.7592 4.8019 IR Inten -- 96.8616 39.0138 98.0421 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 -0.39 -0.20 0.00 -0.32 -0.16 0.00 0.49 0.25 0.00 8 1 -0.01 0.54 0.00 -0.01 0.60 0.00 -0.01 0.44 0.00 9 1 0.01 0.54 0.00 -0.01 -0.60 0.00 0.01 0.44 0.00 10 1 0.39 -0.20 0.00 -0.32 0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.06 0.02 0.00 0.06 -0.02 0.00 -0.05 0.02 0.00 13 1 0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 2764.4026 2782.0146 2788.7873 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8636 4.8083 4.8325 IR Inten -- 190.3659 238.5686 115.6717 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -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 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 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 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 13 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.52 0.00 14 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 560.78377 766.072231326.85595 X 1.00000 0.00000 0.00001 Y 0.00000 1.00000 0.00000 Z -0.00001 0.00000 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) 0.15445 0.11306 0.06528 Rotational constants (GHZ): 3.21825 2.35584 1.36016 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86335 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 7.95 279.81 485.08 555.72 591.15 (Kelvin) 604.01 681.27 797.02 829.19 855.83 1018.24 1158.95 1176.35 1203.90 1288.88 1368.88 1372.72 1379.72 1415.45 1480.92 1491.85 1581.52 1674.22 1718.75 1824.46 1891.94 1913.69 1949.06 1982.91 2036.04 2468.54 2516.04 2516.06 2540.95 3923.22 3923.31 3949.34 3954.53 3964.65 3977.35 4002.69 4012.44 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.090711 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178002 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.240 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.568 Vibration 1 0.593 1.987 9.189 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.500 1.015 Vibration 5 0.775 1.447 0.924 Vibration 6 0.782 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.043 0.459 Q Log10(Q) Ln(Q) Total Bot 0.188726D-41 -41.724168 -96.073446 Total V=0 0.223871D+16 15.349997 35.344674 Vib (Bot) 0.167357D-54 -54.776356 -126.127220 Vib (Bot) 1 0.374791D+02 1.573790 3.623784 Vib (Bot) 2 0.102744D+01 0.011757 0.027071 Vib (Bot) 3 0.551736D+00 -0.258268 -0.594685 Vib (Bot) 4 0.466059D+00 -0.331559 -0.763442 Vib (Bot) 5 0.430326D+00 -0.366202 -0.843212 Vib (Bot) 6 0.418320D+00 -0.378491 -0.871508 Vib (Bot) 7 0.355171D+00 -0.449562 -1.035155 Vib (Bot) 8 0.282216D+00 -0.549418 -1.265082 Vib (Bot) 9 0.265383D+00 -0.576127 -1.326583 Vib (Bot) 10 0.252364D+00 -0.597973 -1.376884 Vib (V=0) 0.198522D+03 2.297809 5.290900 Vib (V=0) 1 0.379825D+02 1.579583 3.637125 Vib (V=0) 2 0.164264D+01 0.215543 0.496307 Vib (V=0) 3 0.124459D+01 0.095026 0.218806 Vib (V=0) 4 0.118353D+01 0.073179 0.168500 Vib (V=0) 5 0.115968D+01 0.064339 0.148146 Vib (V=0) 6 0.115191D+01 0.061420 0.141425 Vib (V=0) 7 0.111331D+01 0.046615 0.107336 Vib (V=0) 8 0.107415D+01 0.031064 0.071528 Vib (V=0) 9 0.106606D+01 0.027783 0.063973 Vib (V=0) 10 0.106008D+01 0.025338 0.058343 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270266D+06 5.431791 12.507161 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025273 -0.000040640 -0.000009170 2 6 -0.000042413 -0.000043379 -0.000006822 3 6 0.000033685 0.000004849 0.000001589 4 6 0.000021976 0.000028940 0.000002096 5 6 -0.000058314 -0.000017077 -0.000007223 6 6 -0.000022737 0.000042829 -0.000009173 7 1 0.000000404 0.000001614 0.000005607 8 1 0.000003115 0.000017429 0.000009745 9 1 0.000016536 -0.000005578 0.000009921 10 1 0.000001574 -0.000000531 0.000005476 11 6 0.000034616 0.000130235 0.000012975 12 1 0.000001730 -0.000066803 0.000004479 13 1 -0.000044287 -0.000027631 -0.000018450 14 6 0.000131756 -0.000033404 0.000012022 15 1 -0.000057208 0.000034322 0.000004961 16 1 -0.000045706 -0.000025176 -0.000018032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131756 RMS 0.000037546 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000081610 RMS 0.000022104 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 --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02339 0.02894 Eigenvalues --- 0.03045 0.04432 0.04443 0.08568 0.08589 Eigenvalues --- 0.10410 0.10587 0.10769 0.10935 0.11209 Eigenvalues --- 0.11223 0.14610 0.14738 0.15351 0.16555 Eigenvalues --- 0.18520 0.26235 0.26377 0.26898 0.26943 Eigenvalues --- 0.27528 0.27964 0.28031 0.28088 0.37895 Eigenvalues --- 0.38734 0.39912 0.42621 0.66338 0.71787 Eigenvalues --- 0.75030 0.76616 Angle between quadratic step and forces= 48.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00037751 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 0.00000 0.00000 -0.00004 -0.00004 2.54499 R2 2.75546 0.00004 0.00000 0.00011 0.00011 2.75557 R3 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R4 2.78423 0.00004 0.00000 0.00013 0.00013 2.78435 R5 2.05991 -0.00001 0.00000 -0.00005 -0.00005 2.05986 R6 2.81079 0.00006 0.00000 0.00010 0.00010 2.81089 R7 2.53893 0.00003 0.00000 0.00009 0.00009 2.53902 R8 2.78423 0.00004 0.00000 0.00013 0.00013 2.78435 R9 2.53893 0.00003 0.00000 0.00009 0.00009 2.53902 R10 2.54503 -0.00001 0.00000 -0.00004 -0.00004 2.54499 R11 2.05990 -0.00001 0.00000 -0.00004 -0.00004 2.05986 R12 2.05734 0.00000 0.00000 -0.00002 -0.00002 2.05732 R13 2.04084 -0.00001 0.00000 -0.00002 -0.00002 2.04082 R14 2.04000 0.00000 0.00000 -0.00005 -0.00005 2.03996 R15 2.04084 -0.00001 0.00000 -0.00001 -0.00001 2.04082 R16 2.04000 0.00000 0.00000 -0.00005 -0.00005 2.03996 A1 2.10626 0.00000 0.00000 -0.00003 -0.00003 2.10623 A2 2.12938 0.00000 0.00000 0.00004 0.00004 2.12942 A3 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A4 2.13211 0.00001 0.00000 0.00009 0.00009 2.13219 A5 2.12040 0.00001 0.00000 0.00009 0.00009 2.12050 A6 2.03068 -0.00002 0.00000 -0.00018 -0.00018 2.03050 A7 2.04482 -0.00001 0.00000 -0.00005 -0.00005 2.04476 A8 2.09616 -0.00001 0.00000 -0.00005 -0.00005 2.09612 A9 2.14220 0.00002 0.00000 0.00010 0.00010 2.14230 A10 2.04482 -0.00001 0.00000 -0.00006 -0.00006 2.04476 A11 2.14220 0.00002 0.00000 0.00010 0.00010 2.14230 A12 2.09616 -0.00001 0.00000 -0.00004 -0.00004 2.09612 A13 2.13210 0.00001 0.00000 0.00009 0.00009 2.13219 A14 2.03068 -0.00002 0.00000 -0.00018 -0.00018 2.03050 A15 2.12041 0.00001 0.00000 0.00009 0.00009 2.12050 A16 2.10626 0.00000 0.00000 -0.00003 -0.00003 2.10623 A17 2.04755 0.00000 0.00000 -0.00001 -0.00001 2.04754 A18 2.12937 0.00000 0.00000 0.00004 0.00004 2.12942 A19 2.15928 -0.00005 0.00000 -0.00061 -0.00061 2.15867 A20 2.15377 -0.00003 0.00000 -0.00035 -0.00035 2.15342 A21 1.97014 0.00008 0.00000 0.00096 0.00096 1.97110 A22 2.15928 -0.00005 0.00000 -0.00061 -0.00061 2.15867 A23 2.15377 -0.00003 0.00000 -0.00035 -0.00035 2.15342 A24 1.97014 0.00008 0.00000 0.00096 0.00096 1.97110 D1 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D2 -3.14118 -0.00001 0.00000 -0.00042 -0.00042 -3.14159 D3 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D4 0.00012 0.00000 0.00000 -0.00012 -0.00012 0.00000 D5 -0.00008 0.00000 0.00000 0.00006 0.00006 -0.00002 D6 3.14123 0.00001 0.00000 0.00034 0.00034 3.14157 D7 -3.14138 -0.00001 0.00000 -0.00023 -0.00023 3.14157 D8 -0.00007 0.00000 0.00000 0.00005 0.00005 -0.00002 D9 -0.00004 0.00000 0.00000 0.00008 0.00008 0.00005 D10 3.14143 0.00000 0.00000 0.00022 0.00022 -3.14154 D11 3.14137 0.00000 0.00000 0.00027 0.00027 -3.14155 D12 -0.00035 0.00001 0.00000 0.00040 0.00040 0.00005 D13 -0.00027 0.00000 0.00000 0.00020 0.00020 -0.00007 D14 3.14114 0.00000 0.00000 0.00038 0.00038 3.14152 D15 3.14145 0.00000 0.00000 0.00007 0.00007 3.14152 D16 -0.00032 0.00000 0.00000 0.00024 0.00024 -0.00008 D17 3.14116 0.00001 0.00000 0.00043 0.00043 3.14158 D18 -0.00052 0.00001 0.00000 0.00052 0.00052 -0.00001 D19 -0.00057 0.00001 0.00000 0.00056 0.00056 0.00000 D20 3.14094 0.00001 0.00000 0.00066 0.00066 3.14159 D21 0.00042 0.00000 0.00000 -0.00037 -0.00037 0.00005 D22 -3.14102 0.00000 0.00000 -0.00053 -0.00053 -3.14155 D23 -3.14100 0.00000 0.00000 -0.00054 -0.00054 -3.14154 D24 0.00075 -0.00001 0.00000 -0.00070 -0.00070 0.00005 D25 0.00054 -0.00001 0.00000 -0.00054 -0.00054 0.00000 D26 -3.14093 -0.00001 0.00000 -0.00066 -0.00066 3.14159 D27 -3.14124 -0.00001 0.00000 -0.00036 -0.00036 3.14158 D28 0.00048 -0.00001 0.00000 -0.00048 -0.00048 -0.00001 D29 -0.00025 0.00000 0.00000 0.00025 0.00025 0.00000 D30 -3.14155 0.00000 0.00000 -0.00005 -0.00005 3.14159 D31 3.14118 0.00001 0.00000 0.00042 0.00042 -3.14159 D32 -0.00012 0.00000 0.00000 0.00012 0.00012 0.00000 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.001608 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-1.737183D-07 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) 1.4581 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4733 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0901 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4874 -DE/DX = 0.0001 ! ! R7 R(3,14) 1.3435 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4733 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3435 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0901 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.08 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6799 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0042 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3159 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1607 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.4902 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3491 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1594 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.1013 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7393 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1596 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7391 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1013 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1606 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3492 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.4903 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6799 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.316 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0042 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.7175 -DE/DX = -0.0001 ! ! A20 A(4,11,13) 123.402 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.8804 -DE/DX = 0.0001 ! ! A22 A(3,14,15) 123.7175 -DE/DX = -0.0001 ! ! A23 A(3,14,16) 123.402 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.8805 -DE/DX = 0.0001 ! ! D1 D(6,1,2,3) 0.0126 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.9761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0067 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0044 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9794 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 180.012 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0042 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0021 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) -180.0093 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -180.0129 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.0201 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.0154 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9743 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) 179.9921 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) -0.0183 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) 179.9752 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) -0.0299 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) -0.0325 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) 179.9624 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.024 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.9671 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9659 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.043 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) 0.031 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 180.0379 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 180.0204 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) 0.0272 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0144 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 180.0025 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0238 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0069 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C8H8|JR3915|24-Jan-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-3.6103659027,-3.2277930575,-4.4228460641|C,-2.2 681897555,-3.2380718946,-4.3121759387|C,-1.4820858315,-1.9982750744,-4 .1868656348|C,-2.2337909901,-0.714798787,-4.1868559434|C,-3.6996389998 ,-0.7939150775,-4.3125075739|C,-4.3472546777,-1.9695696581,-4.42306287 42|H,-4.1887282743,-4.1455054472,-4.5153859799|H,-1.7040936756,-4.1708 179862,-4.3109278373|H,-4.2371869617,0.1543785085,-4.3115808219|H,-5.4 305729523,-2.0250645815,-4.515821415|C,-1.6303414641,0.4806857276,-4.0 783206631|H,-0.5619116779,0.6065158336,-3.9837267546|H,-2.1651961254,1 .4183951472,-4.0765206654|C,-0.1441802145,-2.0567540677,-4.0786993952| 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THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 21:06:15 2018.