Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6976. 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=\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; -------------- o-xylylene_PM6 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.04588 -1.17726 0.00026 C -5.67308 -1.17726 0.00026 C -4.95114 0.04786 0.00026 C -5.66901 1.27172 0.00063 C -7.09042 1.24235 0.00079 C -7.76193 0.04437 0.0005 H -7.60661 -2.12361 0.00018 H -5.10829 -2.12159 0.00004 H -7.63767 2.19681 0.00087 H -8.86157 0.01801 0.0006 C -4.98025 2.43885 0.00074 C -3.59623 0.07601 0.00001 H -3.9103 2.42865 0.00074 H -5.50639 3.37055 0.00083 H -3.04209 -0.83928 0.00816 H -3.0806 1.01354 -0.00833 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(3,12) 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(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(12,15) 1.07 estimate D2E/DX2 ! ! R16 R(12,16) 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(2,3,12) 121.7004 estimate D2E/DX2 ! ! A9 A(4,3,12) 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(4,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(4,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(3,12,15) 120.0 estimate D2E/DX2 ! ! A23 A(3,12,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,12,16) 120.0 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(1,2,3,12) -179.9875 estimate D2E/DX2 ! ! D11 D(8,2,3,4) -179.9964 estimate D2E/DX2 ! ! D12 D(8,2,3,12) -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(12,3,4,5) 179.995 estimate D2E/DX2 ! ! D16 D(12,3,4,11) -0.0008 estimate D2E/DX2 ! ! D17 D(2,3,12,15) -0.5165 estimate D2E/DX2 ! ! D18 D(2,3,12,16) 179.4835 estimate D2E/DX2 ! ! D19 D(4,3,12,15) 179.4789 estimate D2E/DX2 ! ! D20 D(4,3,12,16) -0.5211 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(3,4,11,13) -0.0118 estimate D2E/DX2 ! ! D26 D(3,4,11,14) 179.9882 estimate D2E/DX2 ! ! D27 D(5,4,11,13) 179.9926 estimate D2E/DX2 ! ! D28 D(5,4,11,14) -0.0074 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 -7.045878 -1.177265 0.000263 2 6 0 -5.673077 -1.177265 0.000263 3 6 0 -4.951139 0.047856 0.000263 4 6 0 -5.669009 1.271722 0.000633 5 6 0 -7.090425 1.242349 0.000787 6 6 0 -7.761930 0.044374 0.000497 7 1 0 -7.606609 -2.123611 0.000183 8 1 0 -5.108288 -2.121587 0.000035 9 1 0 -7.637666 2.196805 0.000869 10 1 0 -8.861567 0.018007 0.000599 11 6 0 -4.980251 2.438847 0.000743 12 6 0 -3.596231 0.076011 0.000012 13 1 0 -3.910300 2.428647 0.000742 14 1 0 -5.506393 3.370552 0.000830 15 1 0 -3.042095 -0.839285 0.008161 16 1 0 -3.080599 1.013536 -0.008334 --------------------------------------------------------------------- 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 C 3.670253 2.425693 1.355200 2.392934 3.683712 13 H 4.778540 4.013724 2.598366 2.105120 3.394186 14 H 4.801318 4.550871 3.368771 2.105120 2.652999 15 H 4.018031 2.652614 2.105120 3.370028 4.552168 16 H 4.530245 3.394204 2.105120 2.601270 4.016359 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 C 4.165819 4.573999 2.667536 4.564095 5.265655 13 H 4.529879 5.863936 4.705295 3.734569 5.506925 14 H 4.018819 5.881899 5.506549 2.433106 4.743074 15 H 4.801849 4.741766 2.431772 5.507919 5.882284 16 H 4.780608 5.506953 3.733710 4.708192 5.866068 11 12 13 14 15 11 C 0.000000 12 C 2.738340 0.000000 13 H 1.070000 2.373507 0.000000 14 H 1.070000 3.808244 1.853294 0.000000 15 H 3.808235 1.070000 3.381303 4.878068 0.000000 16 H 2.374926 1.070000 1.640434 3.382320 1.853294 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 1.846090 -0.709609 0.000163 2 6 0 0.660834 -1.402249 0.000163 3 6 0 -0.580606 -0.708748 0.000163 4 6 0 -0.578303 0.710118 -0.000207 5 6 0 0.663747 1.401927 -0.000361 6 6 0 1.847947 0.706417 -0.000071 7 1 0 2.807691 -1.243756 0.000243 8 1 0 0.649656 -2.502524 0.000391 9 1 0 0.654660 2.502098 -0.000443 10 1 0 2.810660 1.238469 -0.000173 11 6 0 -1.761833 1.370287 -0.000317 12 6 0 -1.764618 -1.368051 0.000414 13 1 0 -2.680467 0.821642 -0.000316 14 1 0 -1.777658 2.440170 -0.000404 15 1 0 -1.781244 -2.437891 -0.007735 16 1 0 -2.682832 -0.818766 0.008760 --------------------------------------------------------------------- Rotational constants (GHZ): 3.4768774 2.3762437 1.4115400 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.488604101271 -1.340965965660 0.000307830988 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 1.248794427817 -2.649865988138 0.000307830988 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 -1.097186249988 -1.339338677535 0.000307830988 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 -1.092834610259 1.341929011626 -0.000391367681 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 1.254299189296 2.649257244059 -0.000682385506 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 3.492112899514 1.334934859415 -0.000134364927 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 5.305766981162 -2.350357790644 0.000459009078 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 1.227672081145 -4.729084961063 0.000738688546 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 1.237128605691 4.728279286501 -0.000837343049 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 5.311378296888 2.340366697210 -0.000327116993 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 -3.329382707427 2.589467638697 -0.000598462768 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 C12 Shell 12 SP 6 bf 33 - 36 -3.334645533241 -2.585242271914 0.000781471946 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 H13 Shell 13 S 6 bf 37 - 37 -5.065348897051 1.552677612523 -0.000596648631 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.359286093869 4.611253448893 -0.000763794908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.366062882184 -4.606946497206 -0.014616432325 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 -5.069817193680 -1.547242899514 0.016553334121 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 188.7140701681 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) = 0.102583510983 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0041 ********************************************************************** 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 -- -1.11434 -1.02663 -0.98978 -0.88733 -0.85045 Alpha occ. eigenvalues -- -0.77112 -0.71308 -0.62914 -0.61399 -0.57862 Alpha occ. eigenvalues -- -0.52159 -0.52145 -0.50033 -0.49698 -0.49671 Alpha occ. eigenvalues -- -0.44206 -0.43238 -0.39654 -0.39260 -0.30546 Alpha virt. eigenvalues -- -0.03554 0.03893 0.03956 0.10109 0.15031 Alpha virt. eigenvalues -- 0.15169 0.17320 0.17804 0.18818 0.19553 Alpha virt. eigenvalues -- 0.19715 0.21120 0.21502 0.21783 0.22138 Alpha virt. eigenvalues -- 0.22240 0.22601 0.23168 0.23439 0.24892 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.11434 -1.02663 -0.98978 -0.88733 -0.85045 1 1 C 1S 0.26977 0.40967 -0.15977 -0.28653 0.30816 2 1PX -0.10803 -0.04891 0.08229 0.07021 0.17724 3 1PY 0.04719 0.07693 0.11451 0.19589 0.12945 4 1PZ -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 5 2 C 1S 0.31679 0.18948 -0.38425 -0.28029 -0.19690 6 1PX -0.03766 0.16480 0.05708 -0.19553 0.16482 7 1PY 0.12002 0.07017 -0.00497 -0.01086 -0.01901 8 1PZ -0.00001 0.00000 0.00000 -0.00002 0.00002 9 3 C 1S 0.44569 -0.22433 -0.30951 0.13514 -0.17387 10 1PX 0.03218 0.20781 -0.01197 -0.17145 -0.24576 11 1PY 0.06965 -0.02791 0.21797 -0.09133 -0.05393 12 1PZ -0.00001 -0.00004 0.00000 0.00002 0.00011 13 4 C 1S 0.44584 -0.22429 0.30951 -0.13512 -0.17382 14 1PX 0.03182 0.20806 0.01261 0.17142 -0.24561 15 1PY -0.06967 0.02742 0.21786 -0.09097 0.05456 16 1PZ 0.00004 -0.00004 -0.00004 0.00003 0.00003 17 5 C 1S 0.31656 0.18908 0.38442 0.28065 -0.19690 18 1PX -0.03801 0.16444 -0.05711 0.19546 0.16458 19 1PY -0.11996 -0.07046 -0.00509 -0.01122 0.01875 20 1PZ 0.00004 0.00002 0.00002 0.00003 0.00000 21 6 C 1S 0.26956 0.40933 0.15995 0.28700 0.30807 22 1PX -0.10807 -0.04902 -0.08205 -0.06972 0.17686 23 1PY -0.04707 -0.07703 0.11454 0.19586 -0.12993 24 1PZ 0.00000 0.00000 -0.00003 -0.00005 0.00003 25 7 H 1S 0.07151 0.14691 -0.06454 -0.14537 0.19030 26 8 H 1S 0.09272 0.04949 -0.17285 -0.11681 -0.07546 27 9 H 1S 0.09263 0.04934 0.17283 0.11704 -0.07546 28 10 H 1S 0.07144 0.14675 0.06460 0.14559 0.19021 29 11 C 1S 0.22300 -0.30581 0.29365 -0.34879 0.28589 30 1PX 0.09636 -0.04673 0.11689 -0.04353 -0.11155 31 1PY -0.07626 0.08347 0.00567 -0.00450 -0.01421 32 1PZ 0.00003 -0.00004 -0.00001 0.00003 0.00006 33 12 C 1S 0.22272 -0.30548 -0.29412 0.34925 0.28544 34 1PX 0.09638 -0.04678 -0.11687 0.04348 -0.11155 35 1PY 0.07608 -0.08341 0.00566 -0.00458 0.01447 36 1PZ 0.00002 -0.00011 0.00015 -0.00010 0.00027 37 13 H 1S 0.09521 -0.15810 0.07840 -0.12743 0.21167 38 14 H 1S 0.07206 -0.10134 0.14086 -0.16328 0.12750 39 15 H 1S 0.07200 -0.10120 -0.14105 0.16353 0.12719 40 16 H 1S 0.09506 -0.15792 -0.07870 0.12774 0.21148 6 7 8 9 10 O O O O O Eigenvalues -- -0.77112 -0.71308 -0.62914 -0.61399 -0.57862 1 1 C 1S -0.07843 -0.24758 0.04597 0.01604 -0.18239 2 1PX -0.10372 -0.08388 0.36312 -0.01386 -0.13284 3 1PY -0.19412 0.15891 -0.03408 0.32949 0.08333 4 1PZ 0.00001 0.00000 -0.00005 -0.00021 -0.00013 5 2 C 1S 0.28748 0.13781 -0.02472 -0.09324 0.16748 6 1PX 0.02729 -0.28825 -0.14626 -0.22822 0.00272 7 1PY -0.20270 -0.00418 -0.21977 0.19566 -0.25762 8 1PZ -0.00001 -0.00001 -0.00015 -0.00040 -0.00014 9 3 C 1S -0.20152 0.18155 0.11720 0.00019 -0.21688 10 1PX 0.03255 0.17301 -0.10884 0.16799 0.12454 11 1PY -0.32647 -0.11333 -0.14715 -0.20904 0.08611 12 1PZ -0.00009 -0.00008 -0.00048 -0.00088 -0.00037 13 4 C 1S -0.20075 -0.18228 0.11723 0.00058 0.21676 14 1PX 0.03379 -0.17307 -0.10880 0.16817 -0.12431 15 1PY 0.32691 -0.11242 0.14744 0.20869 0.08554 16 1PZ -0.00012 -0.00003 -0.00029 -0.00048 -0.00018 17 5 C 1S 0.28788 -0.13681 -0.02467 -0.09379 -0.16744 18 1PX 0.02650 0.28851 -0.14598 -0.22848 -0.00276 19 1PY 0.20261 -0.00381 0.21990 -0.19600 -0.25746 20 1PZ -0.00004 0.00000 -0.00014 -0.00017 -0.00005 21 6 C 1S -0.07947 0.24759 0.04590 0.01638 0.18232 22 1PX -0.10341 0.08402 0.36305 -0.01453 0.13328 23 1PY 0.19366 0.15958 0.03308 -0.32930 0.08434 24 1PZ -0.00005 -0.00003 -0.00004 -0.00005 -0.00008 25 7 H 1S -0.03252 -0.20463 0.24185 -0.10595 -0.20152 26 8 H 1S 0.25061 0.06573 0.13200 -0.16534 0.26828 27 9 H 1S 0.25079 -0.06473 0.13191 -0.16616 -0.26815 28 10 H 1S -0.03324 0.20481 0.24168 -0.10571 0.20211 29 11 C 1S 0.18424 0.27659 -0.06366 0.08247 -0.03873 30 1PX -0.05370 -0.18741 0.32083 0.07927 0.26138 31 1PY 0.17117 0.06111 0.03565 0.31265 -0.22617 32 1PZ 0.00000 -0.00009 -0.00017 -0.00026 -0.00003 33 12 C 1S 0.18467 -0.27630 -0.06358 0.08231 0.03884 34 1PX -0.05426 0.18735 0.32066 0.07889 -0.26212 35 1PY -0.17099 0.06036 -0.03611 -0.31272 -0.22617 36 1PZ -0.00037 -0.00010 -0.00138 -0.00209 -0.00063 37 13 H 1S 0.07640 0.19060 -0.25120 -0.11869 -0.09218 38 14 H 1S 0.19125 0.17568 -0.01428 0.23741 -0.18808 39 15 H 1S 0.19139 -0.17514 -0.01408 0.23734 0.18828 40 16 H 1S 0.07681 -0.19062 -0.25115 -0.11865 0.09252 11 12 13 14 15 O O O O O Eigenvalues -- -0.52159 -0.52145 -0.50033 -0.49698 -0.49671 1 1 C 1S 0.05228 0.02685 -0.00293 0.01340 -0.05312 2 1PX -0.31780 -0.27132 -0.01244 -0.00648 -0.16841 3 1PY 0.04598 0.02291 0.02204 0.38948 0.00722 4 1PZ -0.00095 0.00007 0.33452 -0.01903 -0.02478 5 2 C 1S -0.02411 0.06462 0.00871 0.06701 0.07238 6 1PX 0.25197 0.01534 -0.00269 -0.19720 0.11966 7 1PY 0.05836 0.44577 -0.01052 -0.14070 -0.04626 8 1PZ -0.00108 0.00002 0.35462 -0.01957 -0.02545 9 3 C 1S -0.03923 0.02386 -0.00174 -0.05777 0.02126 10 1PX -0.32823 0.22376 -0.01020 -0.01256 -0.13271 11 1PY -0.14514 0.02570 -0.01121 -0.23837 0.04699 12 1PZ -0.00167 0.00008 0.43600 -0.02284 -0.02955 13 4 C 1S -0.04066 -0.02121 -0.00447 -0.05850 -0.01738 14 1PX -0.34208 -0.20126 0.00771 -0.00544 0.13374 15 1PY 0.14731 0.01529 0.01698 0.24080 0.03249 16 1PZ -0.00139 0.00015 0.43590 -0.02433 -0.03137 17 5 C 1S -0.02859 -0.06301 -0.00232 0.06238 -0.07631 18 1PX 0.25008 -0.03101 -0.01773 -0.20348 -0.10794 19 1PY -0.02911 0.44881 0.00293 0.13903 -0.05520 20 1PZ -0.00091 0.00003 0.35439 -0.02039 -0.02643 21 6 C 1S 0.05067 -0.03028 0.00489 0.01648 0.05209 22 1PX -0.29855 0.29204 0.01074 0.00308 0.16910 23 1PY -0.04342 0.02550 -0.01898 -0.38827 0.03155 24 1PZ -0.00085 0.00011 0.33432 -0.01922 -0.02514 25 7 H 1S -0.19518 -0.16842 -0.01807 -0.14120 -0.14595 26 8 H 1S -0.06060 -0.28908 0.01160 0.13763 0.06299 27 9 H 1S -0.04142 0.29249 0.00144 0.13418 -0.07182 28 10 H 1S -0.18288 0.18120 0.00294 -0.13202 0.15497 29 11 C 1S 0.02365 -0.03004 -0.00693 -0.04229 -0.06790 30 1PX 0.34312 0.16419 0.01144 -0.04692 0.16408 31 1PY -0.06332 -0.08699 0.01716 -0.29734 0.46907 32 1PZ -0.00078 0.00013 0.26142 -0.01457 -0.01890 33 12 C 1S 0.02568 0.02860 0.00297 -0.03871 0.07024 34 1PX 0.33111 -0.18678 -0.01316 -0.05583 -0.16084 35 1PY 0.05706 -0.09232 0.04878 0.32146 0.45086 36 1PZ -0.00210 0.00024 0.26188 -0.01077 -0.01393 37 13 H 1S -0.20508 -0.07947 -0.01222 0.14569 -0.26353 38 14 H 1S -0.04531 -0.07372 0.00841 -0.24038 0.30342 39 15 H 1S -0.04016 0.07769 -0.03510 -0.25578 -0.28865 40 16 H 1S -0.19917 0.09246 0.02687 0.15949 0.25458 16 17 18 19 20 O O O O O Eigenvalues -- -0.44206 -0.43238 -0.39654 -0.39260 -0.30546 1 1 C 1S 0.01707 0.00828 -0.00009 -0.00010 -0.00007 2 1PX 0.30395 -0.04132 0.00070 0.00067 0.00022 3 1PY 0.00768 0.29433 -0.00037 -0.00044 0.00005 4 1PZ -0.00176 0.00145 0.47723 -0.24393 0.31052 5 2 C 1S 0.01498 -0.01686 0.00057 0.00056 0.00044 6 1PX -0.33372 0.08223 -0.00147 -0.00133 -0.00076 7 1PY 0.01821 -0.31124 0.00086 0.00072 0.00036 8 1PZ -0.00092 0.00042 0.22123 -0.43748 0.36949 9 3 C 1S 0.04313 0.01699 0.00001 0.00004 0.00002 10 1PX 0.27744 -0.07690 0.00070 0.00063 0.00014 11 1PY -0.01405 0.38031 -0.00133 -0.00131 -0.00027 12 1PZ 0.00075 -0.00150 -0.34545 -0.35517 -0.21134 13 4 C 1S -0.04312 0.01764 -0.00052 -0.00053 -0.00044 14 1PX -0.27888 -0.07214 -0.00015 -0.00005 0.00003 15 1PY -0.01961 -0.37980 0.00155 0.00173 0.00089 16 1PZ -0.00117 0.00109 -0.34991 0.35065 0.21149 17 5 C 1S -0.01506 -0.01646 0.00002 0.00002 0.00009 18 1PX 0.33514 0.07677 0.00011 0.00000 -0.00006 19 1PY 0.02302 0.30987 -0.00074 -0.00068 -0.00026 20 1PZ -0.00232 0.00236 0.21508 0.44048 -0.36973 21 6 C 1S -0.01681 0.00876 0.00003 0.00001 -0.00001 22 1PX -0.30490 -0.03696 -0.00038 -0.00029 -0.00002 23 1PY 0.00299 -0.29436 0.00064 0.00055 0.00001 24 1PZ -0.00254 0.00259 0.47371 0.25015 -0.31103 25 7 H 1S 0.23319 -0.14967 0.00074 0.00067 0.00020 26 8 H 1S -0.00491 0.26281 -0.00048 -0.00049 -0.00004 27 9 H 1S 0.00951 0.26207 -0.00069 -0.00067 -0.00021 28 10 H 1S -0.23596 -0.14563 -0.00004 0.00000 0.00000 29 11 C 1S 0.01867 -0.02449 -0.00019 -0.00016 -0.00015 30 1PX 0.32166 -0.04374 0.00111 0.00089 0.00030 31 1PY 0.08193 0.18753 0.00013 0.00007 0.00017 32 1PZ -0.00077 0.00065 -0.32687 0.34660 0.47133 33 12 C 1S -0.01903 -0.02382 0.00015 0.00000 -0.00002 34 1PX -0.32221 -0.03863 -0.00267 -0.00235 -0.00210 35 1PY 0.07927 -0.18762 0.00438 0.00428 0.00368 36 1PZ 0.00335 -0.00362 -0.32247 -0.35106 -0.47122 37 13 H 1S -0.21257 -0.08079 -0.00046 -0.00031 -0.00008 38 14 H 1S 0.06792 0.15301 -0.00005 -0.00014 -0.00001 39 15 H 1S -0.06560 0.15341 -0.00170 -0.00150 -0.00035 40 16 H 1S 0.21134 -0.08371 0.00177 0.00148 0.00036 21 22 23 24 25 V V V V V Eigenvalues -- -0.03554 0.03893 0.03956 0.10109 0.15031 1 1 C 1S 0.00007 0.00006 0.00007 -0.00005 0.05466 2 1PX -0.00015 -0.00006 -0.00011 0.00002 0.03023 3 1PY 0.00001 -0.00009 0.00002 0.00017 0.29641 4 1PZ 0.32160 -0.21877 0.49480 0.32760 -0.00021 5 2 C 1S -0.00039 -0.00038 -0.00022 0.00036 0.08450 6 1PX 0.00060 0.00044 0.00033 -0.00043 -0.07871 7 1PY -0.00032 -0.00018 -0.00021 0.00024 0.22324 8 1PZ -0.37046 0.42381 -0.24625 -0.34478 0.00022 9 3 C 1S 0.00000 -0.00002 -0.00005 -0.00001 0.06468 10 1PX -0.00005 0.00007 -0.00007 -0.00013 -0.07393 11 1PY 0.00006 -0.00022 -0.00017 0.00047 0.49158 12 1PZ -0.22061 -0.38729 -0.33555 0.45508 -0.00076 13 4 C 1S 0.00037 0.00036 0.00027 -0.00034 -0.07333 14 1PX -0.00002 0.00004 0.00001 -0.00008 0.03982 15 1PY -0.00071 -0.00065 -0.00031 0.00044 0.48407 16 1PZ -0.22076 -0.35735 0.36716 -0.45503 0.00009 17 5 C 1S -0.00004 -0.00010 -0.00005 0.00004 -0.07433 18 1PX 0.00012 0.00008 0.00006 -0.00014 0.04369 19 1PY 0.00004 0.00011 0.00005 0.00005 0.21441 20 1PZ -0.37061 0.44338 0.20874 0.34466 -0.00008 21 6 C 1S 0.00001 -0.00001 -0.00002 -0.00003 -0.05215 22 1PX 0.00001 0.00004 0.00006 -0.00004 -0.04645 23 1PY 0.00001 -0.00010 -0.00014 0.00004 0.29973 24 1PZ 0.32214 -0.26030 -0.47409 -0.32744 0.00001 25 7 H 1S -0.00014 -0.00012 -0.00010 0.00016 0.10294 26 8 H 1S 0.00002 0.00000 -0.00003 0.00007 0.21903 27 9 H 1S 0.00013 0.00015 0.00009 -0.00011 -0.21893 28 10 H 1S -0.00001 0.00000 0.00002 0.00002 -0.08723 29 11 C 1S 0.00010 0.00007 0.00003 -0.00004 -0.04710 30 1PX -0.00016 -0.00005 -0.00004 -0.00006 -0.08853 31 1PY -0.00002 -0.00002 -0.00005 0.00007 0.11981 32 1PZ 0.45892 0.32652 -0.31294 0.25846 -0.00013 33 12 C 1S -0.00006 0.00000 -0.00001 -0.00001 0.04054 34 1PX 0.00196 0.00150 0.00114 -0.00116 0.06932 35 1PY -0.00321 -0.00257 -0.00198 0.00211 0.11613 36 1PZ 0.45845 0.35195 0.28436 -0.25854 0.00185 37 13 H 1S -0.00002 -0.00003 -0.00002 -0.00001 0.06094 38 14 H 1S 0.00003 0.00005 0.00002 -0.00006 -0.13454 39 15 H 1S -0.00034 -0.00066 -0.00054 0.00090 0.13685 40 16 H 1S 0.00038 0.00064 0.00054 -0.00086 -0.07326 26 27 28 29 30 V V V V V Eigenvalues -- 0.15169 0.17320 0.17804 0.18818 0.19553 1 1 C 1S -0.02571 0.21733 0.02379 -0.16728 -0.15039 2 1PX 0.19593 0.01051 -0.19632 0.35733 -0.18019 3 1PY 0.04958 0.47900 -0.18462 0.11101 0.08580 4 1PZ 0.00015 -0.00003 -0.00004 -0.00007 -0.00004 5 2 C 1S -0.10888 0.05473 0.13048 0.32925 -0.10160 6 1PX 0.39730 0.01017 -0.44635 0.11785 -0.05927 7 1PY -0.08676 0.09701 0.03589 0.29329 0.15741 8 1PZ -0.00015 -0.00011 0.00002 0.00008 0.00000 9 3 C 1S 0.10237 -0.24953 -0.27247 -0.16142 -0.24389 10 1PX 0.38930 -0.09413 -0.33047 -0.09880 0.16753 11 1PY -0.06368 -0.33225 0.05363 0.10367 0.15510 12 1PZ 0.00039 0.00036 -0.00007 -0.00037 -0.00012 13 4 C 1S 0.09770 0.24836 0.27034 -0.16628 -0.24286 14 1PX 0.39449 0.09313 0.32970 -0.10075 0.16480 15 1PY 0.10523 -0.33324 0.05153 -0.10428 -0.15423 16 1PZ -0.00016 0.00003 0.00000 0.00013 0.00008 17 5 C 1S -0.11591 -0.05518 -0.12773 0.33306 -0.10364 18 1PX 0.40339 -0.01142 0.44710 0.11468 -0.06235 19 1PY 0.10584 0.09636 0.03210 -0.29438 -0.15666 20 1PZ 0.00005 -0.00003 -0.00001 0.00007 -0.00001 21 6 C 1S -0.03132 -0.21778 -0.02590 -0.17033 -0.14571 22 1PX 0.19276 -0.01083 0.19836 0.35659 -0.18225 23 1PY -0.02251 0.47888 -0.18650 -0.11012 -0.08680 24 1PZ -0.00004 -0.00009 0.00009 0.00009 0.00003 25 7 H 1S -0.17542 0.06016 0.07668 -0.13123 0.31055 26 8 H 1S 0.00894 0.06785 -0.08721 0.03540 0.23208 27 9 H 1S -0.01082 -0.06666 0.08808 0.03287 0.23323 28 10 H 1S -0.18385 -0.05828 -0.07646 -0.12887 0.30906 29 11 C 1S 0.06675 -0.02322 -0.02012 0.10299 0.09583 30 1PX 0.21337 0.00853 0.03773 -0.02290 0.29040 31 1PY -0.03308 -0.06842 0.00470 -0.12265 -0.16972 32 1PZ 0.00000 0.00007 0.00003 0.00000 -0.00003 33 12 C 1S 0.07081 0.02383 0.02130 0.10142 0.09696 34 1PX 0.22065 -0.00823 -0.03716 -0.02435 0.29276 35 1PY 0.04359 -0.06776 0.00624 0.12159 0.17109 36 1PZ -0.00136 -0.00106 0.00055 0.00148 0.00016 37 13 H 1S 0.14490 -0.01905 0.08680 -0.16568 0.06942 38 14 H 1S -0.02953 0.12489 0.01331 0.05822 0.09869 39 15 H 1S -0.01765 -0.12475 -0.01247 0.05829 0.09953 40 16 H 1S 0.13893 0.01851 -0.08822 -0.16486 0.06979 31 32 33 34 35 V V V V V Eigenvalues -- 0.19715 0.21120 0.21502 0.21783 0.22138 1 1 C 1S -0.35325 -0.30548 -0.05375 0.00644 -0.29191 2 1PX 0.11099 -0.06286 0.01354 0.10199 -0.07938 3 1PY 0.00098 0.06141 0.00920 -0.01563 0.23656 4 1PZ 0.00001 0.00000 0.00003 0.00003 0.00000 5 2 C 1S 0.27470 0.09868 -0.23480 0.08513 0.17646 6 1PX 0.13522 0.15598 0.12530 -0.04749 0.19781 7 1PY 0.05328 0.08676 0.29578 0.14456 -0.07513 8 1PZ 0.00001 0.00000 -0.00012 -0.00012 -0.00006 9 3 C 1S -0.29121 0.23477 0.17321 -0.03129 0.08400 10 1PX 0.14602 -0.26392 -0.06528 -0.18646 -0.04870 11 1PY 0.00384 -0.06331 -0.15610 0.03250 -0.03789 12 1PZ 0.00004 -0.00005 0.00018 0.00053 0.00033 13 4 C 1S 0.29168 -0.23535 0.17259 -0.03099 0.08478 14 1PX -0.14840 0.26465 -0.06460 -0.18666 -0.05341 15 1PY 0.00433 -0.06419 0.15591 -0.03263 0.03641 16 1PZ 0.00001 0.00003 -0.00006 -0.00014 -0.00010 17 5 C 1S -0.27111 -0.09868 -0.23469 0.08489 0.18479 18 1PX -0.13407 -0.15650 0.12446 -0.04779 0.19828 19 1PY 0.05241 0.08763 -0.29564 -0.14508 0.07699 20 1PZ -0.00006 -0.00003 0.00003 0.00006 0.00004 21 6 C 1S 0.35389 0.30677 -0.05264 0.00635 -0.28727 22 1PX -0.10595 0.06374 0.01426 0.10232 -0.06845 23 1PY 0.00173 0.06229 -0.00947 0.01588 -0.23742 24 1PZ -0.00003 -0.00004 0.00001 -0.00001 0.00005 25 7 H 1S 0.19379 0.30190 0.02464 -0.08628 0.34930 26 8 H 1S -0.17350 0.00621 0.43832 0.05902 -0.18168 27 9 H 1S 0.17193 -0.00673 0.43797 0.05972 -0.18931 28 10 H 1S -0.19882 -0.30386 0.02339 -0.08664 0.33818 29 11 C 1S -0.15903 0.10973 -0.00140 -0.30552 0.04223 30 1PX -0.23555 0.29034 -0.19290 0.24113 -0.03186 31 1PY 0.10815 -0.15559 0.14618 0.22691 0.22540 32 1PZ -0.00002 0.00005 0.00001 -0.00004 0.00001 33 12 C 1S 0.15960 -0.10991 -0.00183 -0.30539 0.04273 34 1PX 0.23267 -0.28970 -0.19365 0.24124 -0.02788 35 1PY 0.10780 -0.15410 -0.14632 -0.22737 -0.22694 36 1PZ -0.00029 0.00036 -0.00056 -0.00249 -0.00164 37 13 H 1S -0.03080 0.10759 -0.06217 0.45564 0.05330 38 14 H 1S 0.00893 0.06425 -0.15851 0.01392 -0.23583 39 15 H 1S -0.00950 -0.06280 -0.15852 0.01355 -0.23808 40 16 H 1S 0.02818 -0.10758 -0.06229 0.45587 0.05789 36 37 38 39 40 V V V V V Eigenvalues -- 0.22240 0.22601 0.23168 0.23439 0.24892 1 1 C 1S -0.10338 -0.09180 -0.12294 -0.05874 -0.03045 2 1PX -0.31274 0.31878 -0.03140 0.01327 0.07891 3 1PY -0.09941 -0.21442 0.09963 -0.05527 -0.00528 4 1PZ 0.00004 0.00006 -0.00006 -0.00004 0.00001 5 2 C 1S -0.30670 0.02495 -0.00309 -0.06930 0.09350 6 1PX -0.04779 0.02675 0.15986 0.03587 -0.00742 7 1PY 0.13929 0.35014 -0.00815 0.12525 0.06105 8 1PZ -0.00012 -0.00011 0.00015 0.00014 -0.00004 9 3 C 1S -0.06727 -0.09036 0.16493 -0.09738 0.01778 10 1PX 0.15438 -0.10857 -0.05497 -0.00513 -0.19171 11 1PY -0.05732 -0.04959 -0.16414 -0.24567 -0.00276 12 1PZ 0.00028 0.00017 -0.00043 -0.00057 0.00034 13 4 C 1S 0.06458 0.09083 0.16477 0.09890 -0.01744 14 1PX -0.15312 0.10783 -0.05502 0.00361 0.19170 15 1PY -0.05827 -0.04971 0.16583 -0.24430 -0.00287 16 1PZ -0.00005 -0.00002 0.00005 0.00019 -0.00009 17 5 C 1S 0.30144 -0.02355 -0.00408 0.06976 -0.09346 18 1PX 0.04170 -0.02506 0.15986 -0.03445 0.00780 19 1PY 0.13746 0.35051 0.00738 0.12554 0.06122 20 1PZ 0.00003 -0.00005 -0.00001 -0.00005 -0.00001 21 6 C 1S 0.11234 0.09016 -0.12292 0.05775 0.03028 22 1PX 0.31433 -0.31937 -0.03224 -0.01351 -0.07890 23 1PY -0.09292 -0.21493 -0.09933 -0.05605 -0.00522 24 1PZ 0.00001 0.00001 0.00004 0.00002 -0.00001 25 7 H 1S 0.25588 -0.25558 0.13630 0.00640 -0.03185 26 8 H 1S 0.32633 0.27975 -0.01814 0.12964 -0.02170 27 9 H 1S -0.32145 -0.28090 -0.01722 -0.13029 0.02152 28 10 H 1S -0.26604 0.25721 0.13664 -0.00541 0.03197 29 11 C 1S -0.03312 -0.08257 -0.32966 0.16280 0.36403 30 1PX -0.15475 0.03290 -0.12994 0.10877 -0.18988 31 1PY -0.06152 -0.11374 -0.23445 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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 0.84701 27 9 H 1S 0.00000 0.84696 28 10 H 1S 0.00000 0.00000 0.85257 29 11 C 1S 0.00000 0.00000 0.00000 1.12905 30 1PX 0.00000 0.00000 0.00000 0.00000 1.06867 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 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 1.11686 32 1PZ 0.00000 1.03609 33 12 C 1S 0.00000 0.00000 1.12899 34 1PX 0.00000 0.00000 0.00000 1.06854 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11688 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 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 1PZ 1.03643 37 13 H 1S 0.00000 0.84003 38 14 H 1S 0.00000 0.00000 0.84606 39 15 H 1S 0.00000 0.00000 0.00000 0.84599 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84005 Gross orbital populations: 1 1 1 C 1S 1.10620 2 1PX 1.04385 3 1PY 0.99508 4 1PZ 0.99312 5 2 C 1S 1.11060 6 1PX 0.97925 7 1PY 1.07052 8 1PZ 1.00726 9 3 C 1S 1.07131 10 1PX 0.95858 11 1PY 0.96459 12 1PZ 0.96329 13 4 C 1S 1.07124 14 1PX 0.95864 15 1PY 0.96468 16 1PZ 0.96342 17 5 C 1S 1.11061 18 1PX 0.97916 19 1PY 1.07039 20 1PZ 1.00739 21 6 C 1S 1.10632 22 1PX 1.04392 23 1PY 0.99486 24 1PZ 0.99299 25 7 H 1S 0.85255 26 8 H 1S 0.84701 27 9 H 1S 0.84696 28 10 H 1S 0.85257 29 11 C 1S 1.12905 30 1PX 1.06867 31 1PY 1.11686 32 1PZ 1.03609 33 12 C 1S 1.12899 34 1PX 1.06854 35 1PY 1.11688 36 1PZ 1.03643 37 13 H 1S 0.84003 38 14 H 1S 0.84606 39 15 H 1S 0.84599 40 16 H 1S 0.84005 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138254 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.167627 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.957764 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.957980 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.167549 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138097 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.852548 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.847013 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.846961 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.852570 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.350659 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.350842 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.840027 0.000000 0.000000 0.000000 14 H 0.000000 0.846064 0.000000 0.000000 15 H 0.000000 0.000000 0.845993 0.000000 16 H 0.000000 0.000000 0.000000 0.840053 Mulliken charges: 1 1 C -0.138254 2 C -0.167627 3 C 0.042236 4 C 0.042020 5 C -0.167549 6 C -0.138097 7 H 0.147452 8 H 0.152987 9 H 0.153039 10 H 0.147430 11 C -0.350659 12 C -0.350842 13 H 0.159973 14 H 0.153936 15 H 0.154007 16 H 0.159947 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009198 2 C -0.014640 3 C 0.042236 4 C 0.042020 5 C -0.014510 6 C 0.009334 11 C -0.036750 12 C -0.036887 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3665 Y= 0.0001 Z= 0.0006 Tot= 0.3665 N-N= 1.887140701681D+02 E-N=-3.269471177019D+02 KE=-2.491470066356D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.114343 -1.106775 2 O -1.026633 -1.015813 3 O -0.989778 -0.983571 4 O -0.887328 -0.877324 5 O -0.850445 -0.847007 6 O -0.771122 -0.756586 7 O -0.713081 -0.708085 8 O -0.629137 -0.603914 9 O -0.613991 -0.578030 10 O -0.578621 -0.583194 11 O -0.521588 -0.477077 12 O -0.521451 -0.499736 13 O -0.500326 -0.481898 14 O -0.496981 -0.474385 15 O -0.496709 -0.498745 16 O -0.442056 -0.416998 17 O -0.432380 -0.420383 18 O -0.396543 -0.401507 19 O -0.392603 -0.393658 20 O -0.305461 -0.332665 21 V -0.035538 -0.295714 22 V 0.038930 -0.253194 23 V 0.039559 -0.247762 24 V 0.101087 -0.213039 25 V 0.150306 -0.187504 26 V 0.151694 -0.179189 27 V 0.173204 -0.174669 28 V 0.178038 -0.166221 29 V 0.188180 -0.191481 30 V 0.195533 -0.206206 31 V 0.197149 -0.223014 32 V 0.211198 -0.192380 33 V 0.215021 -0.216105 34 V 0.217834 -0.221096 35 V 0.221385 -0.213078 36 V 0.222398 -0.206577 37 V 0.226013 -0.182205 38 V 0.231675 -0.215141 39 V 0.234387 -0.197159 40 V 0.248923 -0.218940 Total kinetic energy from orbitals=-2.491470066356D+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 0.029718989 -0.030572757 0.000002376 2 6 -0.037066600 -0.036728420 0.000161388 3 6 0.048223960 -0.018156745 0.000007047 4 6 0.008375267 0.051095994 -0.000170215 5 6 -0.050471900 -0.015013336 -0.000015616 6 6 -0.011894812 0.041392164 0.000032680 7 1 0.002493398 0.004565077 -0.000019335 8 1 -0.003097439 0.004242403 -0.000001378 9 1 0.002185342 -0.004768737 0.000001365 10 1 0.005221089 -0.000064364 -0.000005510 11 6 -0.017386931 0.000310195 0.000027466 12 6 -0.008400962 -0.015117768 -0.000003824 13 1 0.006351774 0.010654130 0.000001932 14 1 0.004448664 0.007759752 0.000010517 15 1 0.008930584 0.000076249 -0.000178191 16 1 0.012369577 0.000326163 0.000149298 ------------------------------------------------------------------- Cartesian Forces: Max 0.051095994 RMS 0.018075303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.075585485 RMS 0.014134788 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 0.02681 0.02681 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=-3.60497750D-02 EMin= 1.82313430D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.962 Iteration 1 RMS(Cart)= 0.12113662 RMS(Int)= 0.00373442 Iteration 2 RMS(Cart)= 0.00509670 RMS(Int)= 0.00018142 Iteration 3 RMS(Cart)= 0.00001868 RMS(Int)= 0.00018122 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59422 -0.01703 0.00000 -0.03266 -0.03286 2.56136 R2 2.67590 0.03013 0.00000 0.05668 0.05631 2.73221 R3 2.07869 -0.00520 0.00000 -0.01341 -0.01341 2.06528 R4 2.68721 0.03972 0.00000 0.08623 0.08639 2.77360 R5 2.07933 -0.00523 0.00000 -0.01351 -0.01351 2.06582 R6 2.68127 0.07559 0.00000 0.16276 0.16313 2.84440 R7 2.56096 0.01259 0.00000 0.02105 0.02105 2.58201 R8 2.68666 0.03986 0.00000 0.08639 0.08656 2.77323 R9 2.56096 0.01278 0.00000 0.02137 0.02137 2.58232 R10 2.59524 -0.01752 0.00000 -0.03363 -0.03382 2.56142 R11 2.07909 -0.00522 0.00000 -0.01349 -0.01349 2.06561 R12 2.07861 -0.00522 0.00000 -0.01346 -0.01346 2.06515 R13 2.02201 0.00625 0.00000 0.01473 0.01473 2.03673 R14 2.02201 0.00457 0.00000 0.01077 0.01077 2.03277 R15 2.02201 0.00456 0.00000 0.01074 0.01074 2.03275 R16 2.02201 0.00625 0.00000 0.01472 0.01472 2.03672 A1 2.10096 0.00743 0.00000 0.01152 0.01096 2.11192 A2 2.10570 -0.00352 0.00000 -0.00483 -0.00455 2.10115 A3 2.07652 -0.00390 0.00000 -0.00669 -0.00641 2.07011 A4 2.10330 0.00695 0.00000 0.02452 0.02449 2.12779 A5 2.10981 -0.00397 0.00000 -0.01471 -0.01470 2.09511 A6 2.07008 -0.00297 0.00000 -0.00981 -0.00979 2.06029 A7 2.07862 -0.01437 0.00000 -0.03593 -0.03535 2.04327 A8 2.12407 -0.01503 0.00000 -0.05676 -0.05705 2.06702 A9 2.08050 0.02940 0.00000 0.09269 0.09240 2.17290 A10 2.08061 -0.01470 0.00000 -0.03713 -0.03654 2.04407 A11 2.07798 0.02986 0.00000 0.09427 0.09397 2.17196 A12 2.12459 -0.01516 0.00000 -0.05714 -0.05743 2.06716 A13 2.10235 0.00717 0.00000 0.02520 0.02519 2.12754 A14 2.07073 -0.00309 0.00000 -0.01017 -0.01017 2.06057 A15 2.11010 -0.00408 0.00000 -0.01503 -0.01502 2.09508 A16 2.10053 0.00752 0.00000 0.01181 0.01125 2.11178 A17 2.07699 -0.00396 0.00000 -0.00687 -0.00659 2.07040 A18 2.10566 -0.00357 0.00000 -0.00494 -0.00466 2.10100 A19 2.09440 0.00926 0.00000 0.04544 0.04544 2.13984 A20 2.09440 0.00314 0.00000 0.01543 0.01543 2.10982 A21 2.09440 -0.01240 0.00000 -0.06087 -0.06087 2.03352 A22 2.09440 0.00315 0.00000 0.01547 0.01547 2.10987 A23 2.09440 0.00922 0.00000 0.04526 0.04526 2.13966 A24 2.09440 -0.01238 0.00000 -0.06074 -0.06074 2.03366 D1 -0.00019 -0.00001 0.00000 -0.00014 -0.00014 -0.00033 D2 -3.14154 0.00000 0.00000 0.00007 0.00007 -3.14147 D3 3.14151 -0.00002 0.00000 -0.00026 -0.00026 3.14125 D4 0.00016 0.00000 0.00000 -0.00005 -0.00005 0.00011 D5 -0.00005 0.00000 0.00000 0.00006 0.00006 0.00001 D6 -3.14148 0.00000 0.00000 -0.00002 -0.00002 -3.14150 D7 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 D8 0.00001 0.00001 0.00000 0.00010 0.00010 0.00011 D9 0.00030 0.00001 0.00000 0.00014 0.00014 0.00044 D10 -3.14138 0.00001 0.00000 0.00022 0.00022 -3.14116 D11 -3.14153 -0.00001 0.00000 -0.00007 -0.00007 3.14159 D12 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00000 D13 -0.00017 0.00000 0.00000 -0.00008 -0.00008 -0.00025 D14 3.14150 -0.00002 0.00000 -0.00033 -0.00034 3.14116 D15 3.14150 -0.00001 0.00000 -0.00016 -0.00016 3.14135 D16 -0.00001 -0.00002 0.00000 -0.00041 -0.00042 -0.00043 D17 -0.00901 0.00015 0.00000 0.00234 0.00234 -0.00668 D18 3.13258 0.00013 0.00000 0.00200 0.00200 3.13458 D19 3.13250 0.00016 0.00000 0.00242 0.00242 3.13492 D20 -0.00910 0.00014 0.00000 0.00208 0.00208 -0.00702 D21 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D22 -3.14138 0.00000 0.00000 -0.00005 -0.00004 -3.14142 D23 3.14145 0.00002 0.00000 0.00029 0.00028 -3.14146 D24 0.00014 0.00001 0.00000 0.00022 0.00021 0.00034 D25 -0.00021 0.00001 0.00000 0.00012 0.00012 -0.00009 D26 3.14139 0.00002 0.00000 0.00026 0.00026 -3.14154 D27 3.14146 -0.00001 0.00000 -0.00014 -0.00014 3.14132 D28 -0.00013 0.00000 0.00000 0.00000 0.00000 -0.00013 D29 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00017 D30 -3.14158 0.00000 0.00000 0.00007 0.00007 -3.14150 D31 3.14149 0.00001 0.00000 0.00006 0.00006 3.14155 D32 -0.00027 0.00001 0.00000 0.00015 0.00014 -0.00013 Item Value Threshold Converged? Maximum Force 0.075585 0.000450 NO RMS Force 0.014135 0.000300 NO Maximum Displacement 0.533783 0.001800 NO RMS Displacement 0.122862 0.001200 NO Predicted change in Energy=-1.960501D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.029395 -1.184918 0.000526 2 6 0 -5.674067 -1.200257 0.000593 3 6 0 -4.884126 0.036762 0.000282 4 6 0 -5.645073 1.335438 0.000466 5 6 0 -7.110238 1.252206 0.000622 6 6 0 -7.760071 0.062689 0.000549 7 1 0 -7.592855 -2.121368 0.000440 8 1 0 -5.137542 -2.152723 0.000462 9 1 0 -7.678323 2.186061 0.000593 10 1 0 -8.852402 0.029680 0.000582 11 6 0 -5.063495 2.572010 0.000707 12 6 0 -3.521332 -0.061643 -0.000152 13 1 0 -3.994716 2.711113 0.000863 14 1 0 -5.663891 3.464561 0.000884 15 1 0 -3.037057 -1.022130 0.005900 16 1 0 -2.876871 0.802215 -0.006770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355414 0.000000 3 C 2.468741 1.467728 0.000000 4 C 2.875508 2.535861 1.505191 0.000000 5 C 2.438465 2.842035 2.536312 1.467528 0.000000 6 C 1.445826 2.438534 2.876062 2.468422 1.355446 7 H 1.092897 2.128425 3.463342 3.967791 3.407920 8 H 2.125029 1.093183 2.204102 3.524890 3.935107 9 H 3.432872 3.934996 3.525198 2.204011 1.093071 10 H 2.190571 3.408013 3.968282 3.462941 2.128310 11 C 4.240197 3.821361 2.541585 1.366507 2.435373 12 C 3.683511 2.435305 1.366342 2.542068 3.821838 13 H 4.938454 4.256646 2.818368 2.148524 3.440187 14 H 4.845850 4.664830 3.515372 2.129206 2.643187 15 H 3.995659 2.643025 2.129072 3.515666 4.665130 16 H 4.603500 3.440096 2.148264 2.819100 4.257223 6 7 8 9 10 6 C 0.000000 7 H 2.190449 0.000000 8 H 3.433031 2.455513 0.000000 9 H 2.124945 4.308277 5.027982 0.000000 10 H 1.092829 2.492682 4.308487 2.455289 0.000000 11 C 3.683506 5.331553 4.725312 2.643158 4.562812 12 C 4.240562 4.562868 2.642868 4.725753 5.331851 13 H 4.603482 6.024904 4.996293 3.720838 5.548620 14 H 3.995836 5.909611 5.641890 2.385896 4.686684 15 H 4.846001 4.686539 2.385437 5.642151 5.909701 16 H 4.938886 5.548684 3.720530 4.996902 6.025266 11 12 13 14 15 11 C 0.000000 12 C 3.051948 0.000000 13 H 1.077792 2.812875 0.000000 14 H 1.075697 4.126096 1.831346 0.000000 15 H 4.126053 1.075683 3.854119 5.199104 0.000000 16 H 2.813104 1.077787 2.212132 3.854300 1.831408 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 1.844289 -0.723592 -0.000088 2 6 0 0.682180 -1.421195 -0.000155 3 6 0 -0.624285 -0.752334 0.000156 4 6 0 -0.623229 0.752856 -0.000029 5 6 0 0.683460 1.420840 -0.000184 6 6 0 1.845003 0.722234 -0.000111 7 1 0 2.803495 -1.247375 -0.000003 8 1 0 0.700018 -2.514233 -0.000024 9 1 0 0.702259 2.513749 -0.000155 10 1 0 2.804519 1.245306 -0.000144 11 6 0 -1.749618 1.526542 -0.000270 12 6 0 -1.750895 -1.525406 0.000590 13 1 0 -2.742376 1.106937 -0.000425 14 1 0 -1.682073 2.600116 -0.000446 15 1 0 -1.683907 -2.598984 -0.005462 16 1 0 -2.743362 -1.105182 0.007207 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1111219 2.3682807 1.3446746 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 186.0677923071 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000023 -0.000242 Ang= -0.03 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) = 0.902064959539E-01 A.U. after 13 cycles NFock= 12 Conv=0.99D-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 0.010023532 -0.007632405 0.000002436 2 6 -0.011266890 -0.000824095 0.000109344 3 6 0.019228690 0.009624079 0.000009821 4 6 0.018173005 0.012320328 -0.000109521 5 6 -0.006277462 -0.009529654 -0.000019599 6 6 -0.001709162 0.012508330 0.000014999 7 1 -0.000831653 0.002564904 -0.000009005 8 1 0.001127007 0.002868195 0.000004608 9 1 0.003039125 -0.000366467 0.000001475 10 1 0.001800487 -0.002005703 -0.000001184 11 6 -0.008500036 -0.031242977 0.000002753 12 6 -0.031287086 0.007946786 -0.000029361 13 1 -0.001096969 0.001898389 -0.000006796 14 1 0.002598802 0.002927466 0.000009544 15 1 0.003834494 0.000827031 -0.000140214 16 1 0.001144117 -0.001884205 0.000160702 ------------------------------------------------------------------- Cartesian Forces: Max 0.031287086 RMS 0.008761444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026883617 RMS 0.005733121 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= -1.24D-02 DEPred=-1.96D-02 R= 6.31D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0007D-01 Trust test= 6.31D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01963 0.02016 0.02124 0.02128 Eigenvalues --- 0.02141 0.02160 0.02210 0.02310 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.15328 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16163 0.22000 0.22347 0.24440 0.25000 Eigenvalues --- 0.27239 0.33340 0.33651 0.33671 0.33685 Eigenvalues --- 0.37078 0.37230 0.37230 0.37243 0.39048 Eigenvalues --- 0.39959 0.41277 0.44147 0.48590 0.49786 Eigenvalues --- 0.53930 0.70361 RFO step: Lambda=-3.03860680D-03 EMin= 1.82316102D-02 Quartic linear search produced a step of -0.18495. Iteration 1 RMS(Cart)= 0.03304338 RMS(Int)= 0.00037415 Iteration 2 RMS(Cart)= 0.00040771 RMS(Int)= 0.00003180 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56136 -0.00698 0.00608 -0.01913 -0.01302 2.54834 R2 2.73221 0.00443 -0.01041 0.02334 0.01299 2.74521 R3 2.06528 -0.00177 0.00248 -0.00745 -0.00497 2.06031 R4 2.77360 0.00103 -0.01598 0.02293 0.00692 2.78053 R5 2.06582 -0.00195 0.00250 -0.00790 -0.00540 2.06041 R6 2.84440 -0.02012 -0.03017 0.00142 -0.02882 2.81558 R7 2.58201 -0.02674 -0.00389 -0.03475 -0.03864 2.54337 R8 2.77323 0.00111 -0.01601 0.02313 0.00709 2.78032 R9 2.58232 -0.02688 -0.00395 -0.03489 -0.03884 2.54348 R10 2.56142 -0.00697 0.00625 -0.01936 -0.01308 2.54835 R11 2.06561 -0.00189 0.00249 -0.00777 -0.00527 2.06033 R12 2.06515 -0.00174 0.00249 -0.00739 -0.00490 2.06025 R13 2.03673 -0.00084 -0.00272 0.00176 -0.00096 2.03577 R14 2.03277 0.00098 -0.00199 0.00475 0.00276 2.03553 R15 2.03275 0.00099 -0.00199 0.00476 0.00277 2.03552 R16 2.03672 -0.00083 -0.00272 0.00179 -0.00093 2.03579 A1 2.11192 -0.00193 -0.00203 -0.00162 -0.00355 2.10838 A2 2.10115 0.00307 0.00084 0.01148 0.01227 2.11342 A3 2.07011 -0.00114 0.00119 -0.00986 -0.00873 2.06139 A4 2.12779 0.00030 -0.00453 0.00662 0.00209 2.12988 A5 2.09511 0.00232 0.00272 0.00855 0.01127 2.10638 A6 2.06029 -0.00262 0.00181 -0.01517 -0.01336 2.04693 A7 2.04327 0.00167 0.00654 -0.00488 0.00155 2.04482 A8 2.06702 0.00737 0.01055 0.01211 0.02271 2.08973 A9 2.17290 -0.00904 -0.01709 -0.00723 -0.02426 2.14863 A10 2.04407 0.00155 0.00676 -0.00552 0.00113 2.04520 A11 2.17196 -0.00891 -0.01738 -0.00646 -0.02379 2.14817 A12 2.06716 0.00736 0.01062 0.01198 0.02265 2.08982 A13 2.12754 0.00032 -0.00466 0.00689 0.00224 2.12978 A14 2.06057 -0.00265 0.00188 -0.01540 -0.01352 2.04705 A15 2.09508 0.00232 0.00278 0.00850 0.01128 2.10636 A16 2.11178 -0.00191 -0.00208 -0.00148 -0.00347 2.10832 A17 2.07040 -0.00117 0.00122 -0.01006 -0.00889 2.06151 A18 2.10100 0.00308 0.00086 0.01155 0.01236 2.11336 A19 2.13984 0.00018 -0.00840 0.00955 0.00114 2.14098 A20 2.10982 0.00376 -0.00285 0.02173 0.01887 2.12870 A21 2.03352 -0.00394 0.01126 -0.03128 -0.02002 2.01350 A22 2.10987 0.00376 -0.00286 0.02171 0.01885 2.12872 A23 2.13966 0.00020 -0.00837 0.00963 0.00126 2.14091 A24 2.03366 -0.00396 0.01123 -0.03134 -0.02011 2.01355 D1 -0.00033 0.00000 0.00003 -0.00007 -0.00004 -0.00037 D2 -3.14147 0.00000 -0.00001 -0.00008 -0.00009 -3.14157 D3 3.14125 -0.00001 0.00005 -0.00010 -0.00005 3.14120 D4 0.00011 0.00000 0.00001 -0.00011 -0.00010 0.00000 D5 0.00001 0.00000 -0.00001 0.00006 0.00005 0.00006 D6 -3.14150 0.00000 0.00000 0.00001 0.00001 -3.14149 D7 -3.14157 0.00001 -0.00003 0.00009 0.00006 -3.14151 D8 0.00011 0.00000 -0.00002 0.00003 0.00002 0.00012 D9 0.00044 0.00000 -0.00003 0.00008 0.00005 0.00049 D10 -3.14116 0.00000 -0.00004 -0.00002 -0.00006 -3.14122 D11 3.14159 0.00000 0.00001 0.00010 0.00011 -3.14148 D12 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D13 -0.00025 0.00000 0.00001 -0.00008 -0.00007 -0.00031 D14 3.14116 -0.00001 0.00006 -0.00010 -0.00004 3.14112 D15 3.14135 0.00000 0.00003 0.00002 0.00005 3.14140 D16 -0.00043 0.00000 0.00008 0.00001 0.00008 -0.00035 D17 -0.00668 0.00012 -0.00043 0.00262 0.00219 -0.00449 D18 3.13458 0.00013 -0.00037 0.00307 0.00270 3.13728 D19 3.13492 0.00011 -0.00045 0.00251 0.00207 3.13698 D20 -0.00702 0.00013 -0.00038 0.00296 0.00258 -0.00444 D21 -0.00005 0.00000 0.00000 0.00009 0.00008 0.00003 D22 -3.14142 0.00000 0.00001 0.00000 0.00000 -3.14142 D23 -3.14146 0.00001 -0.00005 0.00010 0.00006 -3.14141 D24 0.00034 0.00000 -0.00004 0.00002 -0.00002 0.00032 D25 -0.00009 0.00001 -0.00002 0.00018 0.00016 0.00007 D26 -3.14154 0.00001 -0.00005 0.00019 0.00014 -3.14140 D27 3.14132 0.00000 0.00003 0.00016 0.00019 3.14151 D28 -0.00013 0.00001 0.00000 0.00017 0.00017 0.00004 D29 0.00017 0.00000 0.00000 -0.00007 -0.00007 0.00010 D30 -3.14150 0.00000 -0.00001 -0.00002 -0.00003 -3.14153 D31 3.14155 0.00000 -0.00001 0.00002 0.00001 3.14155 D32 -0.00013 0.00000 -0.00003 0.00007 0.00005 -0.00008 Item Value Threshold Converged? Maximum Force 0.026884 0.000450 NO RMS Force 0.005733 0.000300 NO Maximum Displacement 0.126311 0.001800 NO RMS Displacement 0.033043 0.001200 NO Predicted change in Energy=-2.065180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.032175 -1.190546 0.000644 2 6 0 -5.683693 -1.201115 0.000690 3 6 0 -4.893501 0.040091 0.000225 4 6 0 -5.646528 1.325732 0.000346 5 6 0 -7.115547 1.244195 0.000510 6 6 0 -7.766242 0.063042 0.000590 7 1 0 -7.602474 -2.119763 0.000629 8 1 0 -5.134619 -2.143094 0.000708 9 1 0 -7.668320 2.183958 0.000430 10 1 0 -8.855648 0.020496 0.000655 11 6 0 -5.044691 2.529635 0.000485 12 6 0 -3.549157 -0.024464 -0.000147 13 1 0 -3.973525 2.644272 0.000454 14 1 0 -5.607084 3.448317 0.000750 15 1 0 -3.023372 -0.964563 0.003985 16 1 0 -2.924879 0.853501 -0.004407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.348524 0.000000 3 C 2.467468 1.471392 0.000000 4 C 2.872573 2.527120 1.489941 0.000000 5 C 2.436168 2.833680 2.527322 1.471281 0.000000 6 C 1.452700 2.436206 2.872833 2.467301 1.348527 7 H 1.090268 2.127354 3.464608 3.961965 3.399016 8 H 2.123221 1.090324 2.196459 3.506395 3.924003 9 H 3.433943 3.923960 3.506536 2.196405 1.090282 10 H 2.188990 3.399063 3.962196 3.464404 2.127296 11 C 4.217801 3.785078 2.494131 1.345953 2.437376 12 C 3.673032 2.437366 1.345893 2.494392 3.785318 13 H 4.905219 4.208524 2.761904 2.130137 3.439843 14 H 4.852828 4.650063 3.482127 2.122951 2.670883 15 H 4.015169 2.670819 2.122904 3.482299 4.650217 16 H 4.587814 3.439844 2.130054 2.762317 4.208843 6 7 8 9 10 6 C 0.000000 7 H 2.188940 0.000000 8 H 3.434017 2.467965 0.000000 9 H 2.123175 4.304225 5.014282 0.000000 10 H 1.090237 2.480152 4.304321 2.467856 0.000000 11 C 3.672999 5.306521 4.673594 2.646304 4.562803 12 C 4.217992 4.562856 2.646183 4.673824 5.306681 13 H 4.587749 5.988764 4.926155 3.723358 5.542501 14 H 4.015227 5.914820 5.611337 2.418118 4.722618 15 H 4.852916 4.722570 2.417914 5.611483 5.914879 16 H 4.905470 5.542582 3.723245 4.926497 5.988985 11 12 13 14 15 11 C 0.000000 12 C 2.959737 0.000000 13 H 1.077282 2.702265 0.000000 14 H 1.077155 4.036740 1.820715 0.000000 15 H 4.036727 1.077150 3.731821 5.113618 0.000000 16 H 2.702415 1.077295 2.075221 3.731932 1.820749 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 1.845148 -0.726661 -0.000229 2 6 0 0.686679 -1.416925 -0.000275 3 6 0 -0.622252 -0.744844 0.000191 4 6 0 -0.621754 0.745097 0.000070 5 6 0 0.687270 1.416755 -0.000094 6 6 0 1.845473 0.726039 -0.000175 7 1 0 2.806709 -1.240553 -0.000213 8 1 0 0.688612 -2.507248 -0.000292 9 1 0 0.689648 2.507034 -0.000015 10 1 0 2.807176 1.239599 -0.000239 11 6 0 -1.749283 1.480127 -0.000070 12 6 0 -1.749880 -1.479610 0.000562 13 1 0 -2.731657 1.037998 -0.000038 14 1 0 -1.727953 2.557070 -0.000335 15 1 0 -1.728798 -2.556547 -0.003569 16 1 0 -2.732140 -1.037217 0.004823 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2019085 2.3652467 1.3603546 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 186.7028963763 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000015 -0.000104 Ang= -0.01 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) = 0.876766740047E-01 A.U. after 11 cycles NFock= 10 Conv=0.90D-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 0.002216554 -0.003571439 0.000003500 2 6 -0.003048810 -0.000537023 0.000059777 3 6 0.000798289 0.001409963 0.000019111 4 6 0.001800701 0.000114605 -0.000079282 5 6 -0.001988939 -0.002431886 -0.000010247 6 6 -0.002017255 0.003681631 0.000006315 7 1 -0.000929981 0.001170236 -0.000002609 8 1 0.001224836 0.000951703 0.000003009 9 1 0.001424508 0.000625192 0.000001134 10 1 0.000551062 -0.001394960 -0.000000596 11 6 -0.002115577 -0.006053298 0.000007431 12 6 -0.006268812 0.001154766 0.000005769 13 1 0.000816913 0.002524745 -0.000002437 14 1 0.001843501 0.002502447 0.000002434 15 1 0.003087124 0.000381230 -0.000101759 16 1 0.002605886 -0.000527911 0.000088449 ------------------------------------------------------------------- Cartesian Forces: Max 0.006268812 RMS 0.001964063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003603484 RMS 0.001128729 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 1 2 3 DE= -2.53D-03 DEPred=-2.07D-03 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 8.4853D-01 2.9087D-01 Trust test= 1.22D+00 RLast= 9.70D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01962 0.02018 0.02124 0.02133 Eigenvalues --- 0.02141 0.02164 0.02212 0.02312 0.02681 Eigenvalues --- 0.02681 0.02681 0.02681 0.12597 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16012 Eigenvalues --- 0.16109 0.22000 0.22358 0.24447 0.25000 Eigenvalues --- 0.25677 0.33554 0.33651 0.33675 0.33685 Eigenvalues --- 0.36836 0.37230 0.37230 0.37252 0.39945 Eigenvalues --- 0.40619 0.40988 0.44365 0.48576 0.49856 Eigenvalues --- 0.53930 0.70061 RFO step: Lambda=-4.47756919D-04 EMin= 1.82305742D-02 Quartic linear search produced a step of 0.19174. Iteration 1 RMS(Cart)= 0.01230540 RMS(Int)= 0.00012432 Iteration 2 RMS(Cart)= 0.00012843 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54834 -0.00022 -0.00250 0.00038 -0.00212 2.54622 R2 2.74521 0.00213 0.00249 0.00622 0.00871 2.75392 R3 2.06031 -0.00051 -0.00095 -0.00150 -0.00246 2.05785 R4 2.78053 0.00098 0.00133 0.00394 0.00527 2.78580 R5 2.06041 -0.00021 -0.00104 -0.00034 -0.00137 2.05904 R6 2.81558 -0.00267 -0.00553 -0.00033 -0.00585 2.80973 R7 2.54337 -0.00062 -0.00741 0.00395 -0.00346 2.53991 R8 2.78032 0.00103 0.00136 0.00407 0.00543 2.78575 R9 2.54348 -0.00067 -0.00745 0.00387 -0.00358 2.53990 R10 2.54835 -0.00020 -0.00251 0.00042 -0.00209 2.54626 R11 2.06033 -0.00018 -0.00101 -0.00027 -0.00129 2.05905 R12 2.06025 -0.00050 -0.00094 -0.00146 -0.00240 2.05785 R13 2.03577 0.00108 -0.00018 0.00403 0.00384 2.03961 R14 2.03553 0.00117 0.00053 0.00376 0.00428 2.03981 R15 2.03552 0.00117 0.00053 0.00376 0.00429 2.03981 R16 2.03579 0.00108 -0.00018 0.00402 0.00384 2.03963 A1 2.10838 -0.00062 -0.00068 -0.00167 -0.00235 2.10602 A2 2.11342 0.00176 0.00235 0.01034 0.01270 2.12612 A3 2.06139 -0.00114 -0.00167 -0.00867 -0.01034 2.05105 A4 2.12988 0.00041 0.00040 0.00242 0.00282 2.13270 A5 2.10638 0.00138 0.00216 0.00905 0.01121 2.11759 A6 2.04693 -0.00179 -0.00256 -0.01147 -0.01403 2.03289 A7 2.04482 0.00023 0.00030 -0.00067 -0.00037 2.04445 A8 2.08973 0.00159 0.00435 0.00421 0.00857 2.09830 A9 2.14863 -0.00182 -0.00465 -0.00354 -0.00820 2.14044 A10 2.04520 0.00017 0.00022 -0.00093 -0.00071 2.04449 A11 2.14817 -0.00175 -0.00456 -0.00325 -0.00781 2.14035 A12 2.08982 0.00158 0.00434 0.00418 0.00852 2.09834 A13 2.12978 0.00042 0.00043 0.00249 0.00291 2.13269 A14 2.04705 -0.00180 -0.00259 -0.01155 -0.01414 2.03291 A15 2.10636 0.00138 0.00216 0.00906 0.01122 2.11758 A16 2.10832 -0.00061 -0.00066 -0.00164 -0.00230 2.10601 A17 2.06151 -0.00115 -0.00170 -0.00875 -0.01046 2.05105 A18 2.11336 0.00176 0.00237 0.01039 0.01276 2.12612 A19 2.14098 0.00134 0.00022 0.01032 0.01054 2.15153 A20 2.12870 0.00226 0.00362 0.01457 0.01819 2.14689 A21 2.01350 -0.00360 -0.00384 -0.02490 -0.02874 1.98477 A22 2.12872 0.00226 0.00361 0.01456 0.01818 2.14690 A23 2.14091 0.00134 0.00024 0.01036 0.01060 2.15152 A24 2.01355 -0.00360 -0.00386 -0.02493 -0.02878 1.98477 D1 -0.00037 0.00000 -0.00001 0.00010 0.00009 -0.00028 D2 -3.14157 0.00000 -0.00002 0.00000 -0.00002 -3.14159 D3 3.14120 0.00000 -0.00001 0.00005 0.00004 3.14124 D4 0.00000 0.00000 -0.00002 -0.00005 -0.00007 -0.00007 D5 0.00006 0.00000 0.00001 0.00000 0.00001 0.00007 D6 -3.14149 0.00000 0.00000 -0.00004 -0.00004 -3.14152 D7 -3.14151 0.00000 0.00001 0.00005 0.00006 -3.14145 D8 0.00012 0.00000 0.00000 0.00001 0.00002 0.00014 D9 0.00049 0.00000 0.00001 -0.00011 -0.00010 0.00039 D10 -3.14122 0.00000 -0.00001 0.00011 0.00010 -3.14112 D11 -3.14148 0.00000 0.00002 -0.00001 0.00001 -3.14147 D12 -0.00001 0.00000 0.00000 0.00021 0.00021 0.00020 D13 -0.00031 0.00000 -0.00001 0.00003 0.00001 -0.00030 D14 3.14112 0.00000 -0.00001 -0.00006 -0.00007 3.14106 D15 3.14140 0.00000 0.00001 -0.00020 -0.00019 3.14121 D16 -0.00035 -0.00001 0.00002 -0.00028 -0.00027 -0.00061 D17 -0.00449 0.00008 0.00042 0.00269 0.00310 -0.00138 D18 3.13728 0.00007 0.00052 0.00209 0.00260 3.13988 D19 3.13698 0.00009 0.00040 0.00292 0.00331 3.14029 D20 -0.00444 0.00008 0.00049 0.00232 0.00281 -0.00163 D21 0.00003 0.00000 0.00002 0.00007 0.00008 0.00012 D22 -3.14142 0.00000 0.00000 -0.00004 -0.00004 -3.14146 D23 -3.14141 0.00000 0.00001 0.00015 0.00016 -3.14125 D24 0.00032 0.00000 0.00000 0.00004 0.00004 0.00036 D25 0.00007 0.00000 0.00003 0.00010 0.00013 0.00021 D26 -3.14140 0.00000 0.00003 0.00005 0.00008 -3.14132 D27 3.14151 0.00000 0.00004 0.00001 0.00005 3.14156 D28 0.00004 0.00000 0.00003 -0.00003 0.00000 0.00004 D29 0.00010 0.00000 -0.00001 -0.00008 -0.00010 0.00001 D30 -3.14153 0.00000 -0.00001 -0.00004 -0.00005 -3.14158 D31 3.14155 0.00000 0.00000 0.00002 0.00003 3.14158 D32 -0.00008 0.00000 0.00001 0.00006 0.00007 -0.00001 Item Value Threshold Converged? Maximum Force 0.003603 0.000450 NO RMS Force 0.001129 0.000300 NO Maximum Displacement 0.053162 0.001800 NO RMS Displacement 0.012335 0.001200 NO Predicted change in Energy=-3.133403D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038584 -1.196994 0.000867 2 6 0 -5.691200 -1.204434 0.000949 3 6 0 -4.898877 0.038722 0.000398 4 6 0 -5.650163 1.321795 0.000258 5 6 0 -7.122005 1.239258 0.000291 6 6 0 -7.774930 0.060600 0.000573 7 1 0 -7.617805 -2.119140 0.000950 8 1 0 -5.129812 -2.138278 0.001164 9 1 0 -7.661640 2.185844 0.000055 10 1 0 -8.862565 0.006772 0.000585 11 6 0 -5.039633 2.519188 0.000372 12 6 0 -3.555887 -0.014924 -0.000047 13 1 0 -3.966747 2.636824 0.000387 14 1 0 -5.578952 3.454221 0.000522 15 1 0 -3.004461 -0.942866 0.001227 16 1 0 -2.928193 0.863110 -0.002003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347404 0.000000 3 C 2.470898 1.474182 0.000000 4 C 2.876111 2.526563 1.486845 0.000000 5 C 2.437680 2.831754 2.526576 1.474155 0.000000 6 C 1.457309 2.437672 2.876136 2.470881 1.347422 7 H 1.088968 2.132720 3.471158 3.963793 3.394798 8 H 2.128244 1.089597 2.189214 3.498982 3.921298 9 H 3.439737 3.921303 3.498998 2.189205 1.089601 10 H 2.185397 3.394787 3.963817 3.471141 2.132738 11 C 4.219693 3.780198 2.484457 1.344059 2.444277 12 C 3.677835 2.444279 1.344062 2.484514 3.780235 13 H 4.912671 4.210582 2.760253 2.136161 3.450919 14 H 4.874867 4.660007 3.482547 2.133614 2.699458 15 H 4.042119 2.699442 2.133619 3.482590 4.660026 16 H 4.597755 3.450935 2.136169 2.760347 4.210648 6 7 8 9 10 6 C 0.000000 7 H 2.185396 0.000000 8 H 3.439726 2.488067 0.000000 9 H 2.128261 4.305207 5.010806 0.000000 10 H 1.088966 2.463519 4.305193 2.488088 0.000000 11 C 3.677839 5.306699 4.658339 2.643111 4.574609 12 C 4.219720 4.574594 2.643080 4.658389 5.306723 13 H 4.597737 5.995783 4.914704 3.722313 5.557536 14 H 4.042151 5.934583 5.610505 2.438517 4.760989 15 H 4.874867 4.760942 2.438468 5.610539 5.934577 16 H 4.912727 5.557543 3.722293 4.914789 5.995840 11 12 13 14 15 11 C 0.000000 12 C 2.936533 0.000000 13 H 1.079316 2.683388 0.000000 14 H 1.079422 4.015938 1.807579 0.000000 15 H 4.015937 1.079421 3.706774 5.095329 0.000000 16 H 2.683427 1.079327 2.055398 3.706803 1.807589 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 1.849934 -0.728692 -0.000424 2 6 0 0.690939 -1.415883 -0.000505 3 6 0 -0.620921 -0.743399 0.000046 4 6 0 -0.620861 0.743446 0.000186 5 6 0 0.690999 1.415872 0.000153 6 6 0 1.849976 0.728617 -0.000129 7 1 0 2.815702 -1.231824 -0.000506 8 1 0 0.678305 -2.505406 -0.000720 9 1 0 0.678423 2.505400 0.000389 10 1 0 2.815770 1.231695 -0.000142 11 6 0 -1.752716 1.468289 0.000071 12 6 0 -1.752778 -1.468244 0.000491 13 1 0 -2.738022 1.027726 0.000057 14 1 0 -1.759728 2.547688 -0.000078 15 1 0 -1.759797 -2.547641 -0.000783 16 1 0 -2.738089 -1.027671 0.002447 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2234654 2.3527771 1.3600728 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 186.6774833314 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 -0.000007 -0.000080 Ang= -0.01 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) = 0.873245203808E-01 A.U. after 10 cycles NFock= 9 Conv=0.96D-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 0.000877914 -0.000376785 -0.000000389 2 6 -0.000320215 0.000545805 0.000013469 3 6 -0.000347399 -0.000864450 0.000002037 4 6 -0.000897738 0.000118375 -0.000008863 5 6 0.000295293 -0.000565342 -0.000004115 6 6 0.000110013 0.000967528 -0.000000628 7 1 -0.000190950 0.000279072 0.000003796 8 1 0.000363827 0.000018153 0.000003347 9 1 0.000195168 0.000305873 -0.000000052 10 1 0.000150459 -0.000302234 0.000000304 11 6 -0.001275079 -0.001037204 0.000001356 12 6 -0.001534360 -0.000593499 -0.000022882 13 1 0.000215978 0.000936723 0.000000717 14 1 0.000729383 0.000403609 -0.000003413 15 1 0.000708340 0.000438771 -0.000023515 16 1 0.000919366 -0.000274395 0.000038831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001534360 RMS 0.000530204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001183763 RMS 0.000368651 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.52D-04 DEPred=-3.13D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.59D-02 DXNew= 8.4853D-01 1.9783D-01 Trust test= 1.12D+00 RLast= 6.59D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01823 0.01961 0.02020 0.02125 0.02137 Eigenvalues --- 0.02143 0.02168 0.02213 0.02313 0.02679 Eigenvalues --- 0.02681 0.02681 0.02682 0.09502 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16015 Eigenvalues --- 0.16180 0.22000 0.22552 0.24450 0.25000 Eigenvalues --- 0.27799 0.33600 0.33652 0.33685 0.33730 Eigenvalues --- 0.36878 0.37230 0.37230 0.37277 0.39942 Eigenvalues --- 0.40832 0.43066 0.46351 0.48572 0.50010 Eigenvalues --- 0.53930 0.70876 RFO step: Lambda=-4.14480756D-05 EMin= 1.82300230D-02 Quartic linear search produced a step of 0.20794. Iteration 1 RMS(Cart)= 0.00351321 RMS(Int)= 0.00001078 Iteration 2 RMS(Cart)= 0.00001077 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54622 -0.00057 -0.00044 -0.00160 -0.00204 2.54419 R2 2.75392 0.00023 0.00181 0.00005 0.00186 2.75578 R3 2.05785 -0.00013 -0.00051 -0.00035 -0.00086 2.05699 R4 2.78580 -0.00089 0.00110 -0.00277 -0.00167 2.78413 R5 2.05904 0.00017 -0.00029 0.00059 0.00031 2.05935 R6 2.80973 0.00072 -0.00122 0.00222 0.00100 2.81073 R7 2.53991 0.00011 -0.00072 -0.00052 -0.00124 2.53867 R8 2.78575 -0.00088 0.00113 -0.00274 -0.00161 2.78414 R9 2.53990 0.00012 -0.00074 -0.00049 -0.00123 2.53867 R10 2.54626 -0.00059 -0.00043 -0.00165 -0.00209 2.54417 R11 2.05905 0.00017 -0.00027 0.00057 0.00031 2.05936 R12 2.05785 -0.00014 -0.00050 -0.00035 -0.00085 2.05699 R13 2.03961 0.00032 0.00080 0.00053 0.00133 2.04094 R14 2.03981 -0.00001 0.00089 -0.00048 0.00041 2.04022 R15 2.03981 -0.00002 0.00089 -0.00048 0.00041 2.04022 R16 2.03963 0.00031 0.00080 0.00052 0.00131 2.04095 A1 2.10602 0.00008 -0.00049 0.00055 0.00006 2.10608 A2 2.12612 0.00028 0.00264 0.00096 0.00360 2.12972 A3 2.05105 -0.00036 -0.00215 -0.00151 -0.00366 2.04739 A4 2.13270 -0.00009 0.00059 -0.00077 -0.00018 2.13252 A5 2.11759 0.00038 0.00233 0.00162 0.00395 2.12154 A6 2.03289 -0.00028 -0.00292 -0.00085 -0.00377 2.02912 A7 2.04445 0.00002 -0.00008 0.00022 0.00014 2.04459 A8 2.09830 -0.00062 0.00178 -0.00345 -0.00166 2.09664 A9 2.14044 0.00061 -0.00170 0.00323 0.00152 2.14196 A10 2.04449 0.00001 -0.00015 0.00022 0.00007 2.04456 A11 2.14035 0.00062 -0.00162 0.00325 0.00162 2.14198 A12 2.09834 -0.00063 0.00177 -0.00346 -0.00169 2.09665 A13 2.13269 -0.00009 0.00061 -0.00076 -0.00015 2.13254 A14 2.03291 -0.00029 -0.00294 -0.00085 -0.00379 2.02912 A15 2.11758 0.00037 0.00233 0.00161 0.00394 2.12153 A16 2.10601 0.00008 -0.00048 0.00055 0.00007 2.10608 A17 2.05105 -0.00036 -0.00217 -0.00149 -0.00367 2.04738 A18 2.12612 0.00028 0.00265 0.00095 0.00360 2.12972 A19 2.15153 0.00067 0.00219 0.00364 0.00584 2.15736 A20 2.14689 0.00052 0.00378 0.00209 0.00587 2.15277 A21 1.98477 -0.00118 -0.00598 -0.00574 -0.01171 1.97306 A22 2.14690 0.00052 0.00378 0.00209 0.00587 2.15277 A23 2.15152 0.00067 0.00221 0.00364 0.00585 2.15736 A24 1.98477 -0.00118 -0.00599 -0.00573 -0.01171 1.97306 D1 -0.00028 0.00000 0.00002 0.00011 0.00013 -0.00015 D2 -3.14159 0.00000 0.00000 -0.00007 -0.00008 3.14152 D3 3.14124 0.00000 0.00001 0.00018 0.00019 3.14142 D4 -0.00007 0.00000 -0.00002 -0.00001 -0.00002 -0.00009 D5 0.00007 0.00000 0.00000 -0.00010 -0.00009 -0.00002 D6 -3.14152 0.00000 -0.00001 -0.00004 -0.00005 -3.14157 D7 -3.14145 0.00000 0.00001 -0.00016 -0.00014 3.14159 D8 0.00014 0.00000 0.00000 -0.00010 -0.00010 0.00004 D9 0.00039 0.00000 -0.00002 0.00000 -0.00002 0.00038 D10 -3.14112 0.00000 0.00002 -0.00010 -0.00008 -3.14120 D11 -3.14147 0.00000 0.00000 0.00018 0.00018 -3.14129 D12 0.00020 0.00000 0.00004 0.00007 0.00012 0.00032 D13 -0.00030 0.00000 0.00000 -0.00014 -0.00013 -0.00043 D14 3.14106 0.00000 -0.00001 0.00003 0.00001 3.14107 D15 3.14121 0.00000 -0.00004 -0.00003 -0.00007 3.14115 D16 -0.00061 0.00000 -0.00006 0.00014 0.00008 -0.00053 D17 -0.00138 0.00002 0.00065 0.00044 0.00109 -0.00030 D18 3.13988 0.00003 0.00054 0.00114 0.00168 3.14156 D19 3.14029 0.00002 0.00069 0.00033 0.00102 3.14131 D20 -0.00163 0.00003 0.00058 0.00102 0.00161 -0.00002 D21 0.00012 0.00000 0.00002 0.00016 0.00018 0.00029 D22 -3.14146 0.00000 -0.00001 0.00009 0.00008 -3.14138 D23 -3.14125 0.00000 0.00003 0.00000 0.00003 -3.14122 D24 0.00036 0.00000 0.00001 -0.00007 -0.00006 0.00030 D25 0.00021 0.00000 0.00003 -0.00012 -0.00009 0.00011 D26 -3.14132 0.00000 0.00002 -0.00022 -0.00021 -3.14152 D27 3.14156 0.00000 0.00001 0.00005 0.00006 -3.14157 D28 0.00004 0.00000 0.00000 -0.00005 -0.00006 -0.00002 D29 0.00001 0.00000 -0.00002 -0.00005 -0.00007 -0.00006 D30 -3.14158 0.00000 -0.00001 -0.00010 -0.00011 3.14149 D31 3.14158 0.00000 0.00001 0.00003 0.00003 -3.14157 D32 -0.00001 0.00000 0.00002 -0.00003 -0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.001184 0.000450 NO RMS Force 0.000369 0.000300 NO Maximum Displacement 0.014990 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-3.141630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038018 -1.197235 0.000942 2 6 0 -5.691713 -1.204763 0.000906 3 6 0 -4.900006 0.037736 0.000311 4 6 0 -5.651520 1.321290 0.000243 5 6 0 -7.122519 1.238947 0.000207 6 6 0 -7.774845 0.061221 0.000570 7 1 0 -7.620378 -2.116864 0.001226 8 1 0 -5.126619 -2.136558 0.001246 9 1 0 -7.658547 2.187767 -0.000055 10 1 0 -8.861825 0.003443 0.000639 11 6 0 -5.043193 2.519072 0.000311 12 6 0 -3.557755 -0.017967 -0.000155 13 1 0 -3.970511 2.644756 0.000316 14 1 0 -5.578611 3.456596 0.000324 15 1 0 -3.002217 -0.943708 0.000144 16 1 0 -2.923175 0.855964 -0.000629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346326 0.000000 3 C 2.469058 1.473297 0.000000 4 C 2.874952 2.526373 1.487375 0.000000 5 C 2.437647 2.831770 2.526355 1.473302 0.000000 6 C 1.458295 2.437653 2.874935 2.469066 1.346316 7 H 1.088513 2.133466 3.470263 3.961983 3.392541 8 H 2.129736 1.089758 2.186071 3.497461 3.921435 9 H 3.441409 3.921440 3.497453 2.186078 1.089764 10 H 2.183552 3.392547 3.961967 3.470271 2.133461 11 C 4.217851 3.779884 2.485464 1.343407 2.441786 12 C 3.674630 2.441774 1.343407 2.485450 3.779864 13 H 4.916349 4.216791 2.767763 2.139474 3.451297 14 H 4.877295 4.662730 3.485557 2.136549 2.702151 15 H 4.043757 2.702137 2.136548 3.485545 4.662711 16 H 4.598648 3.451290 2.139477 2.767743 4.216773 6 7 8 9 10 6 C 0.000000 7 H 2.183556 0.000000 8 H 3.441414 2.493837 0.000000 9 H 2.129724 4.304801 5.011032 0.000000 10 H 1.088515 2.457009 4.304808 2.493822 0.000000 11 C 3.674637 5.304130 4.656377 2.636255 4.572783 12 C 4.217834 4.572776 2.636241 4.656367 5.304114 13 H 4.598653 5.999546 4.919100 3.716241 5.558910 14 H 4.043762 5.935678 5.611387 2.436403 4.764846 15 H 4.877281 4.764841 2.436386 5.611377 5.935664 16 H 4.916333 5.558906 3.716229 4.919091 5.999531 11 12 13 14 15 11 C 0.000000 12 C 2.939914 0.000000 13 H 1.080020 2.694524 0.000000 14 H 1.079640 4.019508 1.801407 0.000000 15 H 4.019506 1.079639 3.716809 5.099067 0.000000 16 H 2.694515 1.080022 2.072847 3.716804 1.801407 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 1.848728 -0.729128 -0.000130 2 6 0 0.690729 -1.415883 -0.000266 3 6 0 -0.620287 -0.743693 0.000036 4 6 0 -0.620316 0.743682 0.000005 5 6 0 0.690699 1.415887 0.000242 6 6 0 1.848707 0.729167 0.000144 7 1 0 2.815948 -1.228475 -0.000198 8 1 0 0.673893 -2.505511 -0.000536 9 1 0 0.673850 2.505521 0.000428 10 1 0 2.815918 1.228535 0.000224 11 6 0 -1.750488 1.469941 -0.000325 12 6 0 -1.750446 -1.469972 0.000338 13 1 0 -2.739671 1.036398 -0.000487 14 1 0 -1.762156 2.549518 -0.000413 15 1 0 -1.762095 -2.549548 0.000110 16 1 0 -2.739640 -1.036448 0.000597 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2196266 2.3561086 1.3605004 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 186.6867416952 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000034 0.000086 -0.000015 Ang= 0.01 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) = 0.872922404492E-01 A.U. after 10 cycles NFock= 9 Conv=0.45D-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 -0.000432890 0.000041949 -0.000000157 2 6 0.000501888 -0.000011424 -0.000003536 3 6 -0.000219846 0.000106472 0.000000286 4 6 -0.000021862 -0.000247071 -0.000001880 5 6 0.000241317 0.000458816 0.000004441 6 6 -0.000179630 -0.000409566 0.000000080 7 1 -0.000051483 -0.000090205 0.000003070 8 1 -0.000014217 -0.000220338 -0.000000811 9 1 -0.000197314 0.000094454 -0.000001204 10 1 -0.000103864 -0.000000525 -0.000002371 11 6 0.000008223 0.000190263 -0.000004861 12 6 0.000172905 -0.000085396 0.000018709 13 1 -0.000029388 0.000155718 0.000002867 14 1 0.000143249 -0.000009795 -0.000000156 15 1 0.000062100 0.000129159 -0.000009740 16 1 0.000120811 -0.000102510 -0.000004737 ------------------------------------------------------------------- Cartesian Forces: Max 0.000501888 RMS 0.000165497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514556 RMS 0.000131580 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.23D-05 DEPred=-3.14D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 8.4853D-01 7.1598D-02 Trust test= 1.03D+00 RLast= 2.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01823 0.01961 0.02021 0.02125 0.02139 Eigenvalues --- 0.02143 0.02169 0.02214 0.02314 0.02677 Eigenvalues --- 0.02681 0.02681 0.02682 0.08660 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16004 0.16047 Eigenvalues --- 0.16368 0.22000 0.22540 0.24449 0.25000 Eigenvalues --- 0.27175 0.33620 0.33653 0.33685 0.33782 Eigenvalues --- 0.37041 0.37230 0.37230 0.37246 0.39943 Eigenvalues --- 0.40833 0.42856 0.46277 0.48574 0.52800 Eigenvalues --- 0.53930 0.71492 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.86958524D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.02714 -0.02714 Iteration 1 RMS(Cart)= 0.00072167 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54419 0.00050 -0.00006 0.00093 0.00088 2.54507 R2 2.75578 0.00004 0.00005 0.00012 0.00017 2.75595 R3 2.05699 0.00010 -0.00002 0.00029 0.00026 2.05726 R4 2.78413 0.00022 -0.00005 0.00044 0.00040 2.78452 R5 2.05935 0.00018 0.00001 0.00053 0.00054 2.05988 R6 2.81073 0.00023 0.00003 0.00026 0.00028 2.81102 R7 2.53867 0.00036 -0.00003 0.00038 0.00034 2.53901 R8 2.78414 0.00021 -0.00004 0.00043 0.00039 2.78453 R9 2.53867 0.00036 -0.00003 0.00037 0.00034 2.53901 R10 2.54417 0.00051 -0.00006 0.00096 0.00090 2.54507 R11 2.05936 0.00018 0.00001 0.00053 0.00053 2.05989 R12 2.05699 0.00010 -0.00002 0.00029 0.00027 2.05726 R13 2.04094 -0.00001 0.00004 -0.00005 -0.00001 2.04093 R14 2.04022 -0.00008 0.00001 -0.00022 -0.00021 2.04001 R15 2.04022 -0.00008 0.00001 -0.00022 -0.00021 2.04001 R16 2.04095 -0.00001 0.00004 -0.00005 -0.00002 2.04093 A1 2.10608 0.00001 0.00000 0.00006 0.00007 2.10614 A2 2.12972 -0.00001 0.00010 0.00000 0.00010 2.12981 A3 2.04739 0.00000 -0.00010 -0.00006 -0.00016 2.04723 A4 2.13252 -0.00004 0.00000 -0.00020 -0.00021 2.13232 A5 2.12154 -0.00011 0.00011 -0.00065 -0.00055 2.12099 A6 2.02912 0.00015 -0.00010 0.00086 0.00075 2.02988 A7 2.04459 0.00003 0.00000 0.00013 0.00014 2.04473 A8 2.09664 -0.00011 -0.00005 -0.00032 -0.00037 2.09627 A9 2.14196 0.00008 0.00004 0.00019 0.00023 2.14219 A10 2.04456 0.00004 0.00000 0.00015 0.00015 2.04471 A11 2.14198 0.00008 0.00004 0.00018 0.00022 2.14220 A12 2.09665 -0.00011 -0.00005 -0.00033 -0.00038 2.09627 A13 2.13254 -0.00004 0.00000 -0.00021 -0.00022 2.13232 A14 2.02912 0.00015 -0.00010 0.00085 0.00075 2.02987 A15 2.12153 -0.00011 0.00011 -0.00064 -0.00053 2.12099 A16 2.10608 0.00001 0.00000 0.00006 0.00006 2.10615 A17 2.04738 0.00000 -0.00010 -0.00006 -0.00016 2.04722 A18 2.12972 -0.00001 0.00010 0.00000 0.00010 2.12982 A19 2.15736 0.00013 0.00016 0.00088 0.00104 2.15840 A20 2.15277 0.00006 0.00016 0.00046 0.00062 2.15339 A21 1.97306 -0.00019 -0.00032 -0.00134 -0.00166 1.97140 A22 2.15277 0.00006 0.00016 0.00047 0.00062 2.15339 A23 2.15736 0.00013 0.00016 0.00088 0.00104 2.15840 A24 1.97306 -0.00019 -0.00032 -0.00134 -0.00166 1.97139 D1 -0.00015 0.00000 0.00000 0.00008 0.00008 -0.00007 D2 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D3 3.14142 0.00000 0.00001 0.00008 0.00009 3.14151 D4 -0.00009 0.00000 0.00000 0.00004 0.00004 -0.00005 D5 -0.00002 0.00000 0.00000 -0.00005 -0.00005 -0.00007 D6 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14153 D7 3.14159 0.00000 0.00000 -0.00005 -0.00006 3.14153 D8 0.00004 0.00000 0.00000 -0.00009 -0.00009 -0.00005 D9 0.00038 0.00000 0.00000 -0.00007 -0.00007 0.00031 D10 -3.14120 0.00000 0.00000 0.00001 0.00000 -3.14120 D11 -3.14129 0.00000 0.00000 -0.00003 -0.00002 -3.14131 D12 0.00032 0.00000 0.00000 0.00005 0.00005 0.00037 D13 -0.00043 0.00000 0.00000 0.00004 0.00003 -0.00040 D14 3.14107 0.00000 0.00000 0.00006 0.00006 3.14113 D15 3.14115 0.00000 0.00000 -0.00004 -0.00004 3.14110 D16 -0.00053 0.00000 0.00000 -0.00002 -0.00001 -0.00055 D17 -0.00030 0.00001 0.00003 0.00029 0.00032 0.00003 D18 3.14156 0.00000 0.00005 -0.00016 -0.00011 3.14145 D19 3.14131 0.00001 0.00003 0.00037 0.00040 -3.14147 D20 -0.00002 0.00000 0.00004 -0.00008 -0.00003 -0.00005 D21 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00029 D22 -3.14138 0.00000 0.00000 0.00004 0.00004 -3.14133 D23 -3.14122 0.00000 0.00000 -0.00004 -0.00004 -3.14125 D24 0.00030 0.00000 0.00000 0.00002 0.00002 0.00032 D25 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00001 D26 -3.14152 0.00000 -0.00001 -0.00002 -0.00002 -3.14155 D27 -3.14157 0.00000 0.00000 -0.00008 -0.00008 3.14154 D28 -0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 D29 -0.00006 0.00000 0.00000 0.00002 0.00002 -0.00004 D30 3.14149 0.00000 0.00000 0.00005 0.00005 3.14154 D31 -3.14157 0.00000 0.00000 -0.00004 -0.00004 3.14157 D32 -0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00003 Item Value Threshold Converged? Maximum Force 0.000515 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.003362 0.001800 NO RMS Displacement 0.000722 0.001200 YES Predicted change in Energy=-1.572918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038271 -1.197437 0.000975 2 6 0 -5.691502 -1.205053 0.000936 3 6 0 -4.899859 0.037735 0.000391 4 6 0 -5.651452 1.321417 0.000283 5 6 0 -7.122669 1.239283 0.000206 6 6 0 -7.775147 0.061096 0.000555 7 1 0 -7.620853 -2.117092 0.001302 8 1 0 -5.126830 -2.137437 0.001281 9 1 0 -7.659407 2.188026 -0.000128 10 1 0 -8.862258 0.003133 0.000547 11 6 0 -5.043315 2.519495 0.000320 12 6 0 -3.557438 -0.018278 -0.000084 13 1 0 -3.970801 2.646535 0.000423 14 1 0 -5.578305 3.457133 0.000283 15 1 0 -3.001589 -0.943702 -0.000119 16 1 0 -2.921759 0.854842 -0.000625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.469506 1.473506 0.000000 4 C 2.875394 2.526787 1.487526 0.000000 5 C 2.438181 2.832493 2.526777 1.473508 0.000000 6 C 1.458386 2.438177 2.875383 2.469512 1.346793 7 H 1.088654 2.134060 3.470891 3.962560 3.393145 8 H 2.130073 1.090044 2.186982 3.498414 3.922450 9 H 3.441972 3.922453 3.498408 2.186983 1.090046 10 H 2.183643 3.393141 3.962550 3.470900 2.134065 11 C 4.218463 3.780530 2.485903 1.343586 2.441856 12 C 3.675134 2.441856 1.343589 2.485896 3.780520 13 H 4.917875 4.218476 2.769293 2.140217 3.451758 14 H 4.878168 4.663560 3.486054 2.136968 2.702577 15 H 4.044649 2.702580 2.136972 3.486050 4.663553 16 H 4.599731 3.451759 2.140220 2.769281 4.218465 6 7 8 9 10 6 C 0.000000 7 H 2.183645 0.000000 8 H 3.441966 2.494106 0.000000 9 H 2.130077 4.305291 5.012343 0.000000 10 H 1.088655 2.456917 4.305284 2.494115 0.000000 11 C 3.675137 5.304869 4.657681 2.637007 4.573445 12 C 4.218456 4.573440 2.637011 4.657674 5.304863 13 H 4.599734 6.001251 4.921666 3.716994 5.560029 14 H 4.044649 5.936664 5.612757 2.437544 4.765969 15 H 4.878164 4.765968 2.437551 5.612753 5.936661 16 H 4.917867 5.560025 3.716998 4.921655 6.001245 11 12 13 14 15 11 C 0.000000 12 C 2.940769 0.000000 13 H 1.080012 2.696683 0.000000 14 H 1.079527 4.020247 1.800316 0.000000 15 H 4.020247 1.079527 3.718760 5.099688 0.000000 16 H 2.696678 1.080013 2.076212 3.718757 1.800315 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 1.849038 -0.729181 -0.000145 2 6 0 0.690680 -1.416243 -0.000263 3 6 0 -0.620425 -0.743767 -0.000009 4 6 0 -0.620444 0.743759 -0.000018 5 6 0 0.690655 1.416250 0.000247 6 6 0 1.849025 0.729205 0.000162 7 1 0 2.816460 -1.228440 -0.000257 8 1 0 0.674503 -2.506166 -0.000527 9 1 0 0.674460 2.506176 0.000492 10 1 0 2.816443 1.228477 0.000307 11 6 0 -1.750601 1.470373 -0.000317 12 6 0 -1.750575 -1.470396 0.000317 13 1 0 -2.740326 1.038088 -0.000566 14 1 0 -1.762693 2.549832 -0.000365 15 1 0 -1.762656 -2.549855 0.000433 16 1 0 -2.740306 -1.038123 0.000644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180757 2.3554591 1.3600070 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 186.6634144822 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 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) = 0.872906574564E-01 A.U. after 8 cycles NFock= 7 Conv=0.85D-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 0.000038402 0.000136775 -0.000000135 2 6 -0.000000663 0.000045230 0.000001514 3 6 -0.000085991 0.000017471 -0.000002421 4 6 -0.000032194 -0.000088994 0.000003236 5 6 0.000037085 -0.000023431 -0.000000195 6 6 0.000138792 -0.000031037 -0.000000527 7 1 0.000028225 -0.000019432 0.000001349 8 1 -0.000058232 -0.000024279 -0.000000865 9 1 -0.000049408 -0.000040353 0.000000629 10 1 -0.000002378 0.000034840 -0.000000794 11 6 -0.000006672 -0.000004341 0.000001365 12 6 -0.000009555 -0.000004178 -0.000010320 13 1 -0.000027048 0.000022375 -0.000000037 14 1 0.000022435 -0.000010753 -0.000001397 15 1 0.000001332 0.000024749 0.000004748 16 1 0.000005870 -0.000034641 0.000003849 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138792 RMS 0.000039666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130840 RMS 0.000035614 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 1 2 3 4 5 6 DE= -1.58D-06 DEPred=-1.57D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.76D-03 DXNew= 8.4853D-01 1.1292D-02 Trust test= 1.01D+00 RLast= 3.76D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.01823 0.01961 0.02020 0.02125 0.02138 Eigenvalues --- 0.02143 0.02169 0.02213 0.02314 0.02677 Eigenvalues --- 0.02681 0.02681 0.02687 0.08484 0.13888 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16046 Eigenvalues --- 0.16060 0.22000 0.22306 0.24449 0.25000 Eigenvalues --- 0.26935 0.33571 0.33650 0.33685 0.33688 Eigenvalues --- 0.36694 0.37230 0.37230 0.37248 0.39944 Eigenvalues --- 0.40937 0.42056 0.46635 0.48575 0.53929 Eigenvalues --- 0.59923 0.78904 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.55977708D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00333 0.00301 -0.00635 Iteration 1 RMS(Cart)= 0.00025171 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 -0.00013 -0.00001 -0.00013 -0.00014 2.54492 R2 2.75595 -0.00012 0.00001 -0.00031 -0.00030 2.75565 R3 2.05726 0.00000 0.00000 0.00004 0.00004 2.05729 R4 2.78452 -0.00007 -0.00001 -0.00012 -0.00013 2.78440 R5 2.05988 -0.00001 0.00000 0.00002 0.00003 2.05991 R6 2.81102 -0.00004 0.00001 -0.00010 -0.00009 2.81093 R7 2.53901 0.00000 -0.00001 0.00008 0.00007 2.53908 R8 2.78453 -0.00007 -0.00001 -0.00012 -0.00013 2.78440 R9 2.53901 0.00000 -0.00001 0.00008 0.00008 2.53908 R10 2.54507 -0.00013 -0.00001 -0.00014 -0.00015 2.54492 R11 2.05989 -0.00001 0.00000 0.00002 0.00002 2.05991 R12 2.05726 0.00000 0.00000 0.00004 0.00003 2.05729 R13 2.04093 -0.00002 0.00001 -0.00008 -0.00007 2.04086 R14 2.04001 -0.00002 0.00000 -0.00008 -0.00007 2.03994 R15 2.04001 -0.00002 0.00000 -0.00008 -0.00007 2.03994 R16 2.04093 -0.00002 0.00001 -0.00008 -0.00007 2.04086 A1 2.10614 0.00003 0.00000 0.00008 0.00008 2.10623 A2 2.12981 -0.00005 0.00002 -0.00028 -0.00026 2.12956 A3 2.04723 0.00002 -0.00002 0.00020 0.00017 2.04740 A4 2.13232 -0.00002 0.00000 -0.00010 -0.00010 2.13221 A5 2.12099 -0.00006 0.00002 -0.00044 -0.00041 2.12058 A6 2.02988 0.00007 -0.00002 0.00054 0.00052 2.03039 A7 2.04473 -0.00001 0.00000 0.00002 0.00002 2.04475 A8 2.09627 -0.00003 -0.00001 -0.00013 -0.00014 2.09613 A9 2.14219 0.00003 0.00001 0.00011 0.00012 2.14231 A10 2.04471 -0.00001 0.00000 0.00003 0.00003 2.04474 A11 2.14220 0.00003 0.00001 0.00010 0.00011 2.14231 A12 2.09627 -0.00003 -0.00001 -0.00013 -0.00014 2.09613 A13 2.13232 -0.00002 0.00000 -0.00010 -0.00011 2.13221 A14 2.02987 0.00007 -0.00002 0.00054 0.00052 2.03039 A15 2.12099 -0.00006 0.00002 -0.00044 -0.00041 2.12058 A16 2.10615 0.00003 0.00000 0.00008 0.00008 2.10623 A17 2.04722 0.00002 -0.00002 0.00020 0.00018 2.04740 A18 2.12982 -0.00005 0.00002 -0.00028 -0.00026 2.12956 A19 2.15840 0.00002 0.00004 0.00019 0.00023 2.15863 A20 2.15339 0.00000 0.00004 0.00001 0.00005 2.15344 A21 1.97140 -0.00003 -0.00008 -0.00020 -0.00028 1.97112 A22 2.15339 0.00000 0.00004 0.00001 0.00005 2.15344 A23 2.15840 0.00002 0.00004 0.00019 0.00023 2.15863 A24 1.97139 -0.00003 -0.00008 -0.00020 -0.00028 1.97112 D1 -0.00007 0.00000 0.00000 0.00002 0.00002 -0.00005 D2 3.14155 0.00000 0.00000 0.00002 0.00002 3.14158 D3 3.14151 0.00000 0.00000 0.00002 0.00002 3.14153 D4 -0.00005 0.00000 0.00000 0.00003 0.00003 -0.00002 D5 -0.00007 0.00000 0.00000 -0.00004 -0.00004 -0.00011 D6 3.14153 0.00000 0.00000 -0.00003 -0.00003 3.14150 D7 3.14153 0.00000 0.00000 -0.00004 -0.00004 3.14149 D8 -0.00005 0.00000 0.00000 -0.00003 -0.00004 -0.00008 D9 0.00031 0.00000 0.00000 0.00002 0.00002 0.00033 D10 -3.14120 0.00000 0.00000 -0.00003 -0.00003 -3.14123 D11 -3.14131 0.00000 0.00000 0.00001 0.00002 -3.14130 D12 0.00037 0.00000 0.00000 -0.00004 -0.00004 0.00033 D13 -0.00040 0.00000 0.00000 -0.00004 -0.00004 -0.00044 D14 3.14113 0.00000 0.00000 -0.00001 -0.00001 3.14112 D15 3.14110 0.00000 0.00000 0.00002 0.00002 3.14112 D16 -0.00055 0.00000 0.00000 0.00004 0.00004 -0.00050 D17 0.00003 0.00000 0.00001 -0.00009 -0.00009 -0.00006 D18 3.14145 0.00000 0.00001 0.00013 0.00014 3.14159 D19 -3.14147 0.00000 0.00001 -0.00015 -0.00014 3.14157 D20 -0.00005 0.00000 0.00001 0.00007 0.00008 0.00003 D21 0.00029 0.00000 0.00000 0.00002 0.00002 0.00031 D22 -3.14133 0.00000 0.00000 0.00001 0.00001 -3.14132 D23 -3.14125 0.00000 0.00000 0.00000 0.00000 -3.14126 D24 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D25 0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 D26 -3.14155 0.00000 0.00000 -0.00006 -0.00006 3.14158 D27 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D28 -0.00001 0.00000 0.00000 -0.00003 -0.00003 -0.00005 D29 -0.00004 0.00000 0.00000 0.00002 0.00002 -0.00003 D30 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D31 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.542315D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4584 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6732 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.2975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1727 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.524 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 116.3033 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1544 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1074 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.7382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1535 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.739 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.173 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.303 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 121.524 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.6733 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.2972 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0296 -DE/DX = 0.0 ! ! A19 A(4,11,13) 123.6673 -DE/DX = 0.0 ! ! A20 A(4,11,14) 123.3801 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9526 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.3802 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.6674 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.9978 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0042 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9963 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9967 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0176 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9775 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.984 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 0.0209 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.023 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9738 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.972 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0313 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 0.0016 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 179.9918 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 180.0068 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -0.003 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0164 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.985 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9805 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.0181 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 180.0025 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) 179.9971 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -0.0008 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0025 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9969 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0011 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.038271 -1.197437 0.000975 2 6 0 -5.691502 -1.205053 0.000936 3 6 0 -4.899859 0.037735 0.000391 4 6 0 -5.651452 1.321417 0.000283 5 6 0 -7.122669 1.239283 0.000206 6 6 0 -7.775147 0.061096 0.000555 7 1 0 -7.620853 -2.117092 0.001302 8 1 0 -5.126830 -2.137437 0.001281 9 1 0 -7.659407 2.188026 -0.000128 10 1 0 -8.862258 0.003133 0.000547 11 6 0 -5.043315 2.519495 0.000320 12 6 0 -3.557438 -0.018278 -0.000084 13 1 0 -3.970801 2.646535 0.000423 14 1 0 -5.578305 3.457133 0.000283 15 1 0 -3.001589 -0.943702 -0.000119 16 1 0 -2.921759 0.854842 -0.000625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.469506 1.473506 0.000000 4 C 2.875394 2.526787 1.487526 0.000000 5 C 2.438181 2.832493 2.526777 1.473508 0.000000 6 C 1.458386 2.438177 2.875383 2.469512 1.346793 7 H 1.088654 2.134060 3.470891 3.962560 3.393145 8 H 2.130073 1.090044 2.186982 3.498414 3.922450 9 H 3.441972 3.922453 3.498408 2.186983 1.090046 10 H 2.183643 3.393141 3.962550 3.470900 2.134065 11 C 4.218463 3.780530 2.485903 1.343586 2.441856 12 C 3.675134 2.441856 1.343589 2.485896 3.780520 13 H 4.917875 4.218476 2.769293 2.140217 3.451758 14 H 4.878168 4.663560 3.486054 2.136968 2.702577 15 H 4.044649 2.702580 2.136972 3.486050 4.663553 16 H 4.599731 3.451759 2.140220 2.769281 4.218465 6 7 8 9 10 6 C 0.000000 7 H 2.183645 0.000000 8 H 3.441966 2.494106 0.000000 9 H 2.130077 4.305291 5.012343 0.000000 10 H 1.088655 2.456917 4.305284 2.494115 0.000000 11 C 3.675137 5.304869 4.657681 2.637007 4.573445 12 C 4.218456 4.573440 2.637011 4.657674 5.304863 13 H 4.599734 6.001251 4.921666 3.716994 5.560029 14 H 4.044649 5.936664 5.612757 2.437544 4.765969 15 H 4.878164 4.765968 2.437551 5.612753 5.936661 16 H 4.917867 5.560025 3.716998 4.921655 6.001245 11 12 13 14 15 11 C 0.000000 12 C 2.940769 0.000000 13 H 1.080012 2.696683 0.000000 14 H 1.079527 4.020247 1.800316 0.000000 15 H 4.020247 1.079527 3.718760 5.099688 0.000000 16 H 2.696678 1.080013 2.076212 3.718757 1.800315 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 1.849038 -0.729181 -0.000145 2 6 0 0.690680 -1.416243 -0.000263 3 6 0 -0.620425 -0.743767 -0.000009 4 6 0 -0.620444 0.743759 -0.000018 5 6 0 0.690655 1.416250 0.000247 6 6 0 1.849025 0.729205 0.000162 7 1 0 2.816460 -1.228440 -0.000257 8 1 0 0.674503 -2.506166 -0.000527 9 1 0 0.674460 2.506176 0.000492 10 1 0 2.816443 1.228477 0.000307 11 6 0 -1.750601 1.470373 -0.000317 12 6 0 -1.750575 -1.470396 0.000317 13 1 0 -2.740326 1.038088 -0.000566 14 1 0 -1.762693 2.549832 -0.000365 15 1 0 -1.762656 -2.549855 0.000433 16 1 0 -2.740306 -1.038123 0.000644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180757 2.3554591 1.3600070 ********************************************************************** 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 -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15757 0.17105 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21792 0.22056 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23028 0.23120 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 1 1 C 1S 0.33412 0.36976 -0.17338 0.28924 0.28447 2 1PX -0.11557 -0.02847 0.08438 -0.07222 0.19078 3 1PY 0.04669 0.06063 0.11955 -0.18980 0.12395 4 1PZ 0.00001 0.00001 0.00002 -0.00004 0.00003 5 2 C 1S 0.35008 0.13744 -0.37806 0.28303 -0.21163 6 1PX -0.00352 0.17975 0.03917 0.19291 0.15751 7 1PY 0.11785 0.05540 -0.00091 0.01405 -0.01193 8 1PZ 0.00003 0.00000 -0.00002 -0.00002 0.00000 9 3 C 1S 0.39212 -0.30059 -0.30436 -0.14473 -0.16610 10 1PX 0.05106 0.18275 -0.00272 0.16522 -0.24533 11 1PY 0.04422 -0.01645 0.20406 0.09601 -0.06964 12 1PZ 0.00000 -0.00003 -0.00001 -0.00006 0.00005 13 4 C 1S 0.39212 -0.30061 0.30434 0.14472 -0.16610 14 1PX 0.05106 0.18275 0.00273 -0.16522 -0.24533 15 1PY -0.04422 0.01644 0.20406 0.09601 0.06964 16 1PZ 0.00000 0.00003 -0.00001 -0.00006 -0.00004 17 5 C 1S 0.35008 0.13741 0.37807 -0.28304 -0.21163 18 1PX -0.00352 0.17975 -0.03916 -0.19291 0.15751 19 1PY -0.11785 -0.05540 -0.00092 0.01405 0.01193 20 1PZ -0.00003 0.00000 -0.00002 -0.00002 0.00001 21 6 C 1S 0.33411 0.36974 0.17341 -0.28924 0.28448 22 1PX -0.11557 -0.02846 -0.08438 0.07223 0.19078 23 1PY -0.04670 -0.06064 0.11954 -0.18979 -0.12394 24 1PZ -0.00001 -0.00001 0.00002 -0.00004 -0.00002 25 7 H 1S 0.09867 0.14320 -0.06978 0.14222 0.19351 26 8 H 1S 0.10973 0.03188 -0.17484 0.11642 -0.08741 27 9 H 1S 0.10973 0.03187 0.17484 -0.11642 -0.08741 28 10 H 1S 0.09867 0.14319 0.06979 -0.14222 0.19351 29 11 C 1S 0.18971 -0.33451 0.30700 0.34879 0.29545 30 1PX 0.08812 -0.06592 0.11077 0.03694 -0.10974 31 1PY -0.06208 0.08583 -0.00852 -0.00932 0.00954 32 1PZ 0.00002 -0.00002 0.00003 0.00000 -0.00002 33 12 C 1S 0.18971 -0.33449 -0.30702 -0.34879 0.29546 34 1PX 0.08812 -0.06591 -0.11077 -0.03694 -0.10974 35 1PY 0.06208 -0.08583 -0.00852 -0.00932 -0.00954 36 1PZ -0.00002 0.00002 0.00002 0.00000 0.00003 37 13 H 1S 0.06839 -0.14966 0.09082 0.13839 0.19987 38 14 H 1S 0.06316 -0.11396 0.13962 0.15519 0.14313 39 15 H 1S 0.06316 -0.11395 -0.13963 -0.15519 0.14314 40 16 H 1S 0.06839 -0.14966 -0.09083 -0.13838 0.19987 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 1 1 C 1S 0.09104 0.23912 0.02957 0.02949 -0.18594 2 1PX 0.10719 0.08587 0.35409 0.11172 -0.14405 3 1PY 0.20426 -0.14438 -0.13904 0.30672 0.08095 4 1PZ 0.00004 -0.00003 -0.00003 0.00008 -0.00001 5 2 C 1S -0.27458 -0.14277 0.00839 -0.07190 0.17396 6 1PX -0.03763 0.28510 -0.06724 -0.28381 -0.02418 7 1PY 0.20849 0.01822 -0.28308 0.10000 -0.21991 8 1PZ 0.00004 0.00000 -0.00006 0.00006 -0.00009 9 3 C 1S 0.22581 -0.19662 0.09984 0.02525 -0.21263 10 1PX -0.03475 -0.16375 -0.13621 0.17031 0.14833 11 1PY 0.30893 0.11165 -0.08558 -0.25876 0.08055 12 1PZ 0.00000 0.00008 -0.00001 -0.00001 -0.00010 13 4 C 1S 0.22581 0.19662 0.09984 0.02525 0.21263 14 1PX -0.03474 0.16375 -0.13621 0.17031 -0.14833 15 1PY -0.30893 0.11165 0.08558 0.25876 0.08055 16 1PZ -0.00001 0.00007 0.00000 0.00001 -0.00010 17 5 C 1S -0.27459 0.14277 0.00838 -0.07190 -0.17396 18 1PX -0.03763 -0.28510 -0.06725 -0.28381 0.02418 19 1PY -0.20849 0.01822 0.28308 -0.09999 -0.21991 20 1PZ -0.00003 -0.00001 0.00005 -0.00007 -0.00009 21 6 C 1S 0.09104 -0.23912 0.02957 0.02948 0.18594 22 1PX 0.10719 -0.08587 0.35409 0.11173 0.14404 23 1PY -0.20426 -0.14437 0.13905 -0.30672 0.08094 24 1PZ -0.00004 -0.00003 0.00004 -0.00007 0.00000 25 7 H 1S 0.04314 0.19642 0.26435 -0.01063 -0.20800 26 8 H 1S -0.25020 -0.07881 0.18652 -0.09053 0.24457 27 9 H 1S -0.25020 0.07881 0.18652 -0.09053 -0.24457 28 10 H 1S 0.04314 -0.19642 0.26435 -0.01063 0.20799 29 11 C 1S -0.17165 -0.25640 -0.08900 0.03339 -0.03299 30 1PX 0.05841 0.21597 0.26049 0.18516 0.26371 31 1PY -0.17955 -0.06765 -0.09383 0.29067 -0.24925 32 1PZ 0.00002 0.00007 0.00008 0.00002 0.00005 33 12 C 1S -0.17165 0.25640 -0.08900 0.03339 0.03299 34 1PX 0.05840 -0.21597 0.26049 0.18517 -0.26370 35 1PY 0.17955 -0.06765 0.09384 -0.29067 -0.24925 36 1PZ -0.00003 0.00009 -0.00010 -0.00002 0.00007 37 13 H 1S -0.07731 -0.21238 -0.18395 -0.17935 -0.11033 38 14 H 1S -0.18716 -0.16676 -0.10369 0.19972 -0.19290 39 15 H 1S -0.18716 0.16676 -0.10369 0.19972 0.19290 40 16 H 1S -0.07731 0.21238 -0.18395 -0.17935 0.11033 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 1 1 C 1S 0.02968 0.05118 -0.06320 -0.00001 0.01591 2 1PX -0.30961 -0.28019 -0.13691 0.00002 0.01274 3 1PY 0.02602 0.07349 0.01602 -0.00011 0.39496 4 1PZ 0.00006 0.00002 0.00014 0.35641 0.00010 5 2 C 1S 0.06604 -0.02597 0.07043 -0.00002 0.07018 6 1PX 0.03320 0.20815 0.10471 0.00005 -0.19893 7 1PY 0.45468 0.05478 -0.10597 -0.00011 -0.16490 8 1PZ 0.00014 0.00003 0.00011 0.36465 -0.00002 9 3 C 1S 0.04427 -0.05547 0.00964 -0.00006 -0.06546 10 1PX 0.17386 -0.31509 -0.15132 0.00008 0.01658 11 1PY 0.01937 -0.23675 0.04275 0.00000 -0.17678 12 1PZ 0.00002 0.00006 0.00026 0.41193 -0.00001 13 4 C 1S -0.04428 -0.05547 -0.00964 0.00006 -0.06547 14 1PX -0.17390 -0.31507 0.15131 -0.00009 0.01658 15 1PY 0.01940 0.23674 0.04276 -0.00002 0.17678 16 1PZ 0.00002 -0.00007 0.00027 0.41193 0.00007 17 5 C 1S -0.06604 -0.02596 -0.07043 0.00001 0.07018 18 1PX -0.03319 0.20816 -0.10470 -0.00003 -0.19893 19 1PY 0.45468 -0.05482 -0.10597 -0.00014 0.16489 20 1PZ 0.00014 -0.00003 0.00012 0.36465 0.00007 21 6 C 1S -0.02968 0.05118 0.06320 0.00001 0.01591 22 1PX 0.30958 -0.28023 0.13690 -0.00003 0.01274 23 1PY 0.02602 -0.07350 0.01603 -0.00004 -0.39496 24 1PZ 0.00007 -0.00004 0.00015 0.35641 -0.00005 25 7 H 1S -0.19294 -0.18421 -0.13421 0.00001 -0.12233 26 8 H 1S -0.29596 -0.06047 0.10487 0.00001 0.16426 27 9 H 1S 0.29596 -0.06050 -0.10487 -0.00004 0.16426 28 10 H 1S 0.19292 -0.18424 0.13421 0.00001 -0.12233 29 11 C 1S -0.02320 0.02341 -0.03966 0.00004 -0.02880 30 1PX 0.14701 0.33710 0.17530 -0.00021 -0.13709 31 1PY -0.02917 -0.12000 0.45641 -0.00023 -0.29356 32 1PZ 0.00008 0.00009 0.00018 0.26517 0.00003 33 12 C 1S 0.02320 0.02341 0.03966 -0.00005 -0.02880 34 1PX -0.14697 0.33712 -0.17530 0.00025 -0.13709 35 1PY -0.02915 0.12000 0.45640 -0.00026 0.29357 36 1PZ 0.00009 -0.00012 0.00018 0.26517 0.00001 37 13 H 1S -0.09675 -0.18711 -0.24676 0.00017 0.18438 38 14 H 1S -0.02577 -0.08277 0.30746 -0.00016 -0.23312 39 15 H 1S 0.02575 -0.08277 -0.30745 0.00018 -0.23312 40 16 H 1S 0.09673 -0.18713 0.24675 -0.00020 0.18438 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 1 1 C 1S -0.02579 -0.01983 0.00000 0.00000 0.00000 2 1PX -0.29222 0.06095 -0.00004 0.00001 0.00000 3 1PY -0.00811 -0.28101 -0.00010 -0.00006 0.00007 4 1PZ -0.00014 0.00003 0.44484 -0.26129 -0.32266 5 2 C 1S -0.02344 0.02985 -0.00002 0.00001 -0.00001 6 1PX 0.34205 -0.11530 0.00007 -0.00007 -0.00001 7 1PY -0.05025 0.29131 -0.00006 0.00023 0.00007 8 1PZ -0.00014 0.00024 0.22576 -0.43012 -0.36636 9 3 C 1S -0.06395 -0.02312 0.00000 -0.00001 -0.00001 10 1PX -0.29211 0.12200 -0.00013 -0.00003 0.00004 11 1PY 0.01287 -0.37179 0.00000 -0.00015 -0.00002 12 1PZ 0.00001 0.00011 -0.36008 -0.34978 0.23241 13 4 C 1S 0.06395 -0.02312 0.00001 -0.00001 -0.00001 14 1PX 0.29211 0.12201 0.00012 -0.00003 0.00004 15 1PY 0.01286 0.37179 -0.00001 0.00015 0.00003 16 1PZ 0.00002 -0.00012 -0.36026 0.34960 -0.23241 17 5 C 1S 0.02344 0.02986 0.00002 0.00001 0.00000 18 1PX -0.34204 -0.11531 -0.00007 -0.00007 -0.00002 19 1PY -0.05024 -0.29132 -0.00006 -0.00022 -0.00007 20 1PZ -0.00014 -0.00024 0.22554 0.43024 0.36637 21 6 C 1S 0.02580 -0.01983 0.00000 0.00000 0.00000 22 1PX 0.29221 0.06096 0.00002 -0.00001 -0.00001 23 1PY -0.00812 0.28101 -0.00010 0.00006 -0.00007 24 1PZ -0.00013 -0.00003 0.44471 0.26152 0.32266 25 7 H 1S -0.23244 0.14930 -0.00003 0.00006 0.00000 26 8 H 1S 0.02518 -0.24153 0.00000 -0.00011 0.00001 27 9 H 1S -0.02517 -0.24154 0.00001 -0.00011 0.00001 28 10 H 1S 0.23243 0.14931 0.00003 0.00005 0.00000 29 11 C 1S -0.03684 0.02482 -0.00002 0.00001 0.00002 30 1PX -0.30513 -0.02247 0.00008 -0.00008 0.00014 31 1PY -0.06934 -0.20285 0.00003 -0.00002 -0.00004 32 1PZ -0.00013 -0.00012 -0.34872 0.35252 -0.45569 33 12 C 1S 0.03684 0.02483 0.00003 0.00002 0.00000 34 1PX 0.30513 -0.02246 -0.00010 -0.00010 0.00016 35 1PY -0.06935 0.20285 0.00001 0.00001 0.00005 36 1PZ -0.00015 0.00010 -0.34854 -0.35269 0.45569 37 13 H 1S 0.21124 0.11547 -0.00001 0.00002 0.00000 38 14 H 1S -0.07533 -0.16732 0.00002 -0.00003 -0.00001 39 15 H 1S 0.07533 -0.16732 -0.00002 -0.00003 -0.00001 40 16 H 1S -0.21124 0.11546 0.00001 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0.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169415 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937932 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138120 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366029 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366028 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 H 0.000000 0.843586 0.000000 0.000000 15 H 0.000000 0.000000 0.843587 0.000000 16 H 0.000000 0.000000 0.000000 0.841782 Mulliken charges: 1 1 C -0.138120 2 C -0.169415 3 C 0.062067 4 C 0.062068 5 C -0.169415 6 C -0.138120 7 H 0.146129 8 H 0.150735 9 H 0.150735 10 H 0.146130 11 C -0.366029 12 C -0.366028 13 H 0.158218 14 H 0.156414 15 H 0.156413 16 H 0.158218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008009 2 C -0.018679 3 C 0.062067 4 C 0.062068 5 C -0.018680 6 C 0.008010 11 C -0.051397 12 C -0.051397 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0001 Tot= 0.2467 N-N= 1.866634144822D+02 E-N=-3.231248466357D+02 KE=-2.480782844421D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086259 -1.081273 2 O -1.009398 -1.000108 3 O -0.986857 -0.982655 4 O -0.899506 -0.888537 5 O -0.832933 -0.832210 6 O -0.764096 -0.752309 7 O -0.716551 -0.712468 8 O -0.625611 -0.604264 9 O -0.602184 -0.556618 10 O -0.589334 -0.589825 11 O -0.524611 -0.505940 12 O -0.520464 -0.476463 13 O -0.503337 -0.506231 14 O -0.489457 -0.472664 15 O -0.483813 -0.468020 16 O -0.445098 -0.422634 17 O -0.423312 -0.419197 18 O -0.396343 -0.399891 19 O -0.394909 -0.395005 20 O -0.315714 -0.337602 21 V -0.025011 -0.291014 22 V 0.042001 -0.252206 23 V 0.042282 -0.247888 24 V 0.098290 -0.215654 25 V 0.143723 -0.196665 26 V 0.146427 -0.192334 27 V 0.157570 -0.207720 28 V 0.171046 -0.177313 29 V 0.192486 -0.180342 30 V 0.200471 -0.188865 31 V 0.201363 -0.206613 32 V 0.214871 -0.188777 33 V 0.217915 -0.200722 34 V 0.220559 -0.217527 35 V 0.222267 -0.214271 36 V 0.225171 -0.215904 37 V 0.227155 -0.182109 38 V 0.230279 -0.198189 39 V 0.231199 -0.221287 40 V 0.242837 -0.220045 Total kinetic energy from orbitals=-2.480782844421D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RPM6|ZDO|C8H8|SPK15|24-Jan-2018|0| |# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop= full||o-xylylene_PM6||0,1|C,-7.0382712193,-1.1974365592,0.000974885|C, -5.6915018442,-1.2050526267,0.0009357159|C,-4.8998587091,0.0377351259, 0.0003906694|C,-5.6514522984,1.3214171149,0.0002834267|C,-7.1226694349 ,1.2392827232,0.0002057389|C,-7.7751471455,0.0610956277,0.0005550041|H ,-7.6208527907,-2.1170915802,0.0013016356|H,-5.1268297006,-2.137437028 7,0.0012813383|H,-7.6594068336,2.188026131,-0.0001276714|H,-8.86225799 41,0.0031332378,0.0005469798|C,-5.0433150561,2.519495261,0.0003204234| C,-3.5574383646,-0.0182782021,-0.0000844056|H,-3.9708006221,2.64653492 87,0.0004233764|H,-5.5783045551,3.4571330196,0.0002829872|H,-3.0015885 897,-0.9437019666,-0.0001193524|H,-2.921758832,0.8548417037,-0.0006252 612||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872907|RMSD=8.482e-009|R MSF=3.967e-005|Dipole=-0.0837458,-0.0490351,-0.0000359|PG=C01 [X(C8H8) ]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:44:38 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.chk" -------------- o-xylylene_PM6 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-7.0382712193,-1.1974365592,0.000974885 C,0,-5.6915018442,-1.2050526267,0.0009357159 C,0,-4.8998587091,0.0377351259,0.0003906694 C,0,-5.6514522984,1.3214171149,0.0002834267 C,0,-7.1226694349,1.2392827232,0.0002057389 C,0,-7.7751471455,0.0610956277,0.0005550041 H,0,-7.6208527907,-2.1170915802,0.0013016356 H,0,-5.1268297006,-2.1374370287,0.0012813383 H,0,-7.6594068336,2.188026131,-0.0001276714 H,0,-8.8622579941,0.0031332378,0.0005469798 C,0,-5.0433150561,2.519495261,0.0003204234 C,0,-3.5574383646,-0.0182782021,-0.0000844056 H,0,-3.9708006221,2.6465349287,0.0004233764 H,0,-5.5783045551,3.4571330196,0.0002829872 H,0,-3.0015885897,-0.9437019666,-0.0001193524 H,0,-2.921758832,0.8548417037,-0.0006252612 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) 1.4584 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4735 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4735 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.0795 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.08 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6732 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0294 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.2975 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1727 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.524 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3033 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1544 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1074 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 122.7382 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1535 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.739 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.1074 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.173 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.303 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.524 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6733 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.2972 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0296 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 123.6673 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 123.3801 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9526 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 123.3802 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 123.6674 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9524 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0038 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.9978 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.9953 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0031 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.0042 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9963 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 179.9967 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) -0.0028 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0176 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) -179.9775 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) -179.984 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,12) 0.0209 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) -0.023 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 179.9738 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 179.972 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) -0.0313 calculate D2E/DX2 analytically ! ! D17 D(2,3,12,15) 0.0016 calculate D2E/DX2 analytically ! ! D18 D(2,3,12,16) 179.9918 calculate D2E/DX2 analytically ! ! D19 D(4,3,12,15) -179.9932 calculate D2E/DX2 analytically ! ! D20 D(4,3,12,16) -0.003 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 0.0164 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) -179.985 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) -179.9805 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) 0.0181 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,13) 0.0004 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,14) -179.9975 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,13) 179.9971 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,14) -0.0008 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0025 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9969 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9989 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0017 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 -7.038271 -1.197437 0.000975 2 6 0 -5.691502 -1.205053 0.000936 3 6 0 -4.899859 0.037735 0.000391 4 6 0 -5.651452 1.321417 0.000283 5 6 0 -7.122669 1.239283 0.000206 6 6 0 -7.775147 0.061096 0.000555 7 1 0 -7.620853 -2.117092 0.001302 8 1 0 -5.126830 -2.137437 0.001281 9 1 0 -7.659407 2.188026 -0.000128 10 1 0 -8.862258 0.003133 0.000547 11 6 0 -5.043315 2.519495 0.000320 12 6 0 -3.557438 -0.018278 -0.000084 13 1 0 -3.970801 2.646535 0.000423 14 1 0 -5.578305 3.457133 0.000283 15 1 0 -3.001589 -0.943702 -0.000119 16 1 0 -2.921759 0.854842 -0.000625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346791 0.000000 3 C 2.469506 1.473506 0.000000 4 C 2.875394 2.526787 1.487526 0.000000 5 C 2.438181 2.832493 2.526777 1.473508 0.000000 6 C 1.458386 2.438177 2.875383 2.469512 1.346793 7 H 1.088654 2.134060 3.470891 3.962560 3.393145 8 H 2.130073 1.090044 2.186982 3.498414 3.922450 9 H 3.441972 3.922453 3.498408 2.186983 1.090046 10 H 2.183643 3.393141 3.962550 3.470900 2.134065 11 C 4.218463 3.780530 2.485903 1.343586 2.441856 12 C 3.675134 2.441856 1.343589 2.485896 3.780520 13 H 4.917875 4.218476 2.769293 2.140217 3.451758 14 H 4.878168 4.663560 3.486054 2.136968 2.702577 15 H 4.044649 2.702580 2.136972 3.486050 4.663553 16 H 4.599731 3.451759 2.140220 2.769281 4.218465 6 7 8 9 10 6 C 0.000000 7 H 2.183645 0.000000 8 H 3.441966 2.494106 0.000000 9 H 2.130077 4.305291 5.012343 0.000000 10 H 1.088655 2.456917 4.305284 2.494115 0.000000 11 C 3.675137 5.304869 4.657681 2.637007 4.573445 12 C 4.218456 4.573440 2.637011 4.657674 5.304863 13 H 4.599734 6.001251 4.921666 3.716994 5.560029 14 H 4.044649 5.936664 5.612757 2.437544 4.765969 15 H 4.878164 4.765968 2.437551 5.612753 5.936661 16 H 4.917867 5.560025 3.716998 4.921655 6.001245 11 12 13 14 15 11 C 0.000000 12 C 2.940769 0.000000 13 H 1.080012 2.696683 0.000000 14 H 1.079527 4.020247 1.800316 0.000000 15 H 4.020247 1.079527 3.718760 5.099688 0.000000 16 H 2.696678 1.080013 2.076212 3.718757 1.800315 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 1.849038 -0.729181 -0.000145 2 6 0 0.690680 -1.416243 -0.000263 3 6 0 -0.620425 -0.743767 -0.000009 4 6 0 -0.620444 0.743759 -0.000018 5 6 0 0.690655 1.416250 0.000247 6 6 0 1.849025 0.729205 0.000162 7 1 0 2.816460 -1.228440 -0.000257 8 1 0 0.674503 -2.506166 -0.000527 9 1 0 0.674460 2.506176 0.000492 10 1 0 2.816443 1.228477 0.000307 11 6 0 -1.750601 1.470373 -0.000317 12 6 0 -1.750575 -1.470396 0.000317 13 1 0 -2.740326 1.038088 -0.000566 14 1 0 -1.762693 2.549832 -0.000365 15 1 0 -1.762656 -2.549855 0.000433 16 1 0 -2.740306 -1.038123 0.000644 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180757 2.3554591 1.3600070 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.494174550381 -1.377951622426 -0.000273906388 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 1.305196519461 -2.676310572974 -0.000497410538 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 -1.172433149354 -1.405515391993 -0.000017241464 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 -1.172469727868 1.405500590293 -0.000033145291 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 1.305148639697 2.676325354365 0.000465869927 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 3.494150815281 1.377998353682 0.000305274162 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 5.322338492403 -2.321415396955 -0.000485231445 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 1.274625848259 -4.735967850766 -0.000995969027 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 1.274544499022 4.735987151918 0.000930214431 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 5.322305978041 2.321484581451 0.000579869890 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 -3.308155975233 2.778602667996 -0.000598587006 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 C12 Shell 12 SP 6 bf 33 - 36 -3.308107859306 -2.778645729418 0.000598513566 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 H13 Shell 13 S 6 bf 37 - 37 -5.178465157895 1.961701631091 -0.001070087626 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.331006376225 4.818484884361 -0.000690603242 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.330937786727 -4.818527977428 0.000818998450 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 -5.178428375233 -1.961768920823 0.001216606760 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 186.6634144822 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: "\\icnas1.cc.ic.ac.uk\spk15\Y3C\o-xylylene\o-xylylene_PM6.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) = 0.872906574564E-01 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+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=8.89D-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=2.06D-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 74.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 Alpha occ. eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 Alpha occ. eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 Alpha occ. eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 Alpha virt. eigenvalues -- -0.02501 0.04200 0.04228 0.09829 0.14372 Alpha virt. eigenvalues -- 0.14643 0.15757 0.17105 0.19249 0.20047 Alpha virt. eigenvalues -- 0.20136 0.21487 0.21792 0.22056 0.22227 Alpha virt. eigenvalues -- 0.22517 0.22716 0.23028 0.23120 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08626 -1.00940 -0.98686 -0.89951 -0.83293 1 1 C 1S 0.33412 0.36976 -0.17338 0.28924 0.28447 2 1PX -0.11557 -0.02847 0.08438 -0.07222 0.19078 3 1PY 0.04669 0.06063 0.11955 -0.18980 0.12395 4 1PZ 0.00001 0.00001 0.00002 -0.00004 0.00003 5 2 C 1S 0.35008 0.13744 -0.37806 0.28303 -0.21163 6 1PX -0.00352 0.17975 0.03917 0.19291 0.15751 7 1PY 0.11785 0.05540 -0.00091 0.01405 -0.01193 8 1PZ 0.00003 0.00000 -0.00002 -0.00002 0.00000 9 3 C 1S 0.39212 -0.30059 -0.30436 -0.14473 -0.16610 10 1PX 0.05106 0.18275 -0.00272 0.16522 -0.24533 11 1PY 0.04422 -0.01645 0.20406 0.09601 -0.06964 12 1PZ 0.00000 -0.00003 -0.00001 -0.00006 0.00005 13 4 C 1S 0.39212 -0.30061 0.30434 0.14472 -0.16610 14 1PX 0.05106 0.18275 0.00273 -0.16522 -0.24533 15 1PY -0.04422 0.01644 0.20406 0.09601 0.06964 16 1PZ 0.00000 0.00003 -0.00001 -0.00006 -0.00004 17 5 C 1S 0.35008 0.13741 0.37807 -0.28304 -0.21163 18 1PX -0.00352 0.17975 -0.03916 -0.19291 0.15751 19 1PY -0.11785 -0.05540 -0.00092 0.01405 0.01193 20 1PZ -0.00003 0.00000 -0.00002 -0.00002 0.00001 21 6 C 1S 0.33411 0.36974 0.17341 -0.28924 0.28448 22 1PX -0.11557 -0.02846 -0.08438 0.07223 0.19078 23 1PY -0.04670 -0.06064 0.11954 -0.18979 -0.12394 24 1PZ -0.00001 -0.00001 0.00002 -0.00004 -0.00002 25 7 H 1S 0.09867 0.14320 -0.06978 0.14222 0.19351 26 8 H 1S 0.10973 0.03188 -0.17484 0.11642 -0.08741 27 9 H 1S 0.10973 0.03187 0.17484 -0.11642 -0.08741 28 10 H 1S 0.09867 0.14319 0.06979 -0.14222 0.19351 29 11 C 1S 0.18971 -0.33451 0.30700 0.34879 0.29545 30 1PX 0.08812 -0.06592 0.11077 0.03694 -0.10974 31 1PY -0.06208 0.08583 -0.00852 -0.00932 0.00954 32 1PZ 0.00002 -0.00002 0.00003 0.00000 -0.00002 33 12 C 1S 0.18971 -0.33449 -0.30702 -0.34879 0.29546 34 1PX 0.08812 -0.06591 -0.11077 -0.03694 -0.10974 35 1PY 0.06208 -0.08583 -0.00852 -0.00932 -0.00954 36 1PZ -0.00002 0.00002 0.00002 0.00000 0.00003 37 13 H 1S 0.06839 -0.14966 0.09082 0.13839 0.19987 38 14 H 1S 0.06316 -0.11396 0.13962 0.15519 0.14313 39 15 H 1S 0.06316 -0.11395 -0.13963 -0.15519 0.14314 40 16 H 1S 0.06839 -0.14966 -0.09083 -0.13838 0.19987 6 7 8 9 10 O O O O O Eigenvalues -- -0.76410 -0.71655 -0.62561 -0.60218 -0.58933 1 1 C 1S 0.09104 0.23912 0.02957 0.02949 -0.18594 2 1PX 0.10719 0.08587 0.35409 0.11172 -0.14405 3 1PY 0.20426 -0.14438 -0.13904 0.30672 0.08095 4 1PZ 0.00004 -0.00003 -0.00003 0.00008 -0.00001 5 2 C 1S -0.27458 -0.14277 0.00839 -0.07190 0.17396 6 1PX -0.03763 0.28510 -0.06724 -0.28381 -0.02418 7 1PY 0.20849 0.01822 -0.28308 0.10000 -0.21991 8 1PZ 0.00004 0.00000 -0.00006 0.00006 -0.00009 9 3 C 1S 0.22581 -0.19662 0.09984 0.02525 -0.21263 10 1PX -0.03475 -0.16375 -0.13621 0.17031 0.14833 11 1PY 0.30893 0.11165 -0.08558 -0.25876 0.08055 12 1PZ 0.00000 0.00008 -0.00001 -0.00001 -0.00010 13 4 C 1S 0.22581 0.19662 0.09984 0.02525 0.21263 14 1PX -0.03474 0.16375 -0.13621 0.17031 -0.14833 15 1PY -0.30893 0.11165 0.08558 0.25876 0.08055 16 1PZ -0.00001 0.00007 0.00000 0.00001 -0.00010 17 5 C 1S -0.27459 0.14277 0.00838 -0.07190 -0.17396 18 1PX -0.03763 -0.28510 -0.06725 -0.28381 0.02418 19 1PY -0.20849 0.01822 0.28308 -0.09999 -0.21991 20 1PZ -0.00003 -0.00001 0.00005 -0.00007 -0.00009 21 6 C 1S 0.09104 -0.23912 0.02957 0.02948 0.18594 22 1PX 0.10719 -0.08587 0.35409 0.11173 0.14404 23 1PY -0.20426 -0.14437 0.13905 -0.30672 0.08094 24 1PZ -0.00004 -0.00003 0.00004 -0.00007 0.00000 25 7 H 1S 0.04314 0.19642 0.26435 -0.01063 -0.20800 26 8 H 1S -0.25020 -0.07881 0.18652 -0.09053 0.24457 27 9 H 1S -0.25020 0.07881 0.18652 -0.09053 -0.24457 28 10 H 1S 0.04314 -0.19642 0.26435 -0.01063 0.20799 29 11 C 1S -0.17165 -0.25640 -0.08900 0.03339 -0.03299 30 1PX 0.05841 0.21597 0.26049 0.18516 0.26371 31 1PY -0.17955 -0.06765 -0.09383 0.29067 -0.24925 32 1PZ 0.00002 0.00007 0.00008 0.00002 0.00005 33 12 C 1S -0.17165 0.25640 -0.08900 0.03339 0.03299 34 1PX 0.05840 -0.21597 0.26049 0.18517 -0.26370 35 1PY 0.17955 -0.06765 0.09384 -0.29067 -0.24925 36 1PZ -0.00003 0.00009 -0.00010 -0.00002 0.00007 37 13 H 1S -0.07731 -0.21238 -0.18395 -0.17935 -0.11033 38 14 H 1S -0.18716 -0.16676 -0.10369 0.19972 -0.19290 39 15 H 1S -0.18716 0.16676 -0.10369 0.19972 0.19290 40 16 H 1S -0.07731 0.21238 -0.18395 -0.17935 0.11033 11 12 13 14 15 O O O O O Eigenvalues -- -0.52461 -0.52046 -0.50334 -0.48946 -0.48381 1 1 C 1S 0.02968 0.05118 -0.06320 -0.00001 0.01591 2 1PX -0.30961 -0.28019 -0.13691 0.00002 0.01274 3 1PY 0.02602 0.07349 0.01602 -0.00011 0.39496 4 1PZ 0.00006 0.00002 0.00014 0.35641 0.00010 5 2 C 1S 0.06604 -0.02597 0.07043 -0.00002 0.07018 6 1PX 0.03320 0.20815 0.10471 0.00005 -0.19893 7 1PY 0.45468 0.05478 -0.10597 -0.00011 -0.16490 8 1PZ 0.00014 0.00003 0.00011 0.36465 -0.00002 9 3 C 1S 0.04427 -0.05547 0.00964 -0.00006 -0.06546 10 1PX 0.17386 -0.31509 -0.15132 0.00008 0.01658 11 1PY 0.01937 -0.23675 0.04275 0.00000 -0.17678 12 1PZ 0.00002 0.00006 0.00026 0.41193 -0.00001 13 4 C 1S -0.04428 -0.05547 -0.00964 0.00006 -0.06547 14 1PX -0.17390 -0.31507 0.15131 -0.00009 0.01658 15 1PY 0.01940 0.23674 0.04276 -0.00002 0.17678 16 1PZ 0.00002 -0.00007 0.00027 0.41193 0.00007 17 5 C 1S -0.06604 -0.02596 -0.07043 0.00001 0.07018 18 1PX -0.03319 0.20816 -0.10470 -0.00003 -0.19893 19 1PY 0.45468 -0.05482 -0.10597 -0.00014 0.16489 20 1PZ 0.00014 -0.00003 0.00012 0.36465 0.00007 21 6 C 1S -0.02968 0.05118 0.06320 0.00001 0.01591 22 1PX 0.30958 -0.28023 0.13690 -0.00003 0.01274 23 1PY 0.02602 -0.07350 0.01603 -0.00004 -0.39496 24 1PZ 0.00007 -0.00004 0.00015 0.35641 -0.00005 25 7 H 1S -0.19294 -0.18421 -0.13421 0.00001 -0.12233 26 8 H 1S -0.29596 -0.06047 0.10487 0.00001 0.16426 27 9 H 1S 0.29596 -0.06050 -0.10487 -0.00004 0.16426 28 10 H 1S 0.19292 -0.18424 0.13421 0.00001 -0.12233 29 11 C 1S -0.02320 0.02341 -0.03966 0.00004 -0.02880 30 1PX 0.14701 0.33710 0.17530 -0.00021 -0.13709 31 1PY -0.02917 -0.12000 0.45641 -0.00023 -0.29356 32 1PZ 0.00008 0.00009 0.00018 0.26517 0.00003 33 12 C 1S 0.02320 0.02341 0.03966 -0.00005 -0.02880 34 1PX -0.14697 0.33712 -0.17530 0.00025 -0.13709 35 1PY -0.02915 0.12000 0.45640 -0.00026 0.29357 36 1PZ 0.00009 -0.00012 0.00018 0.26517 0.00001 37 13 H 1S -0.09675 -0.18711 -0.24676 0.00017 0.18438 38 14 H 1S -0.02577 -0.08277 0.30746 -0.00016 -0.23312 39 15 H 1S 0.02575 -0.08277 -0.30745 0.00018 -0.23312 40 16 H 1S 0.09673 -0.18713 0.24675 -0.00020 0.18438 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42331 -0.39634 -0.39491 -0.31571 1 1 C 1S -0.02579 -0.01983 0.00000 0.00000 0.00000 2 1PX -0.29222 0.06095 -0.00004 0.00001 0.00000 3 1PY -0.00811 -0.28101 -0.00010 -0.00006 0.00007 4 1PZ -0.00014 0.00003 0.44484 -0.26129 -0.32266 5 2 C 1S -0.02344 0.02985 -0.00002 0.00001 -0.00001 6 1PX 0.34205 -0.11530 0.00007 -0.00007 -0.00001 7 1PY -0.05025 0.29131 -0.00006 0.00023 0.00007 8 1PZ -0.00014 0.00024 0.22576 -0.43012 -0.36636 9 3 C 1S -0.06395 -0.02312 0.00000 -0.00001 -0.00001 10 1PX -0.29211 0.12200 -0.00013 -0.00003 0.00004 11 1PY 0.01287 -0.37179 0.00000 -0.00015 -0.00002 12 1PZ 0.00001 0.00011 -0.36008 -0.34978 0.23241 13 4 C 1S 0.06395 -0.02312 0.00001 -0.00001 -0.00001 14 1PX 0.29211 0.12201 0.00012 -0.00003 0.00004 15 1PY 0.01286 0.37179 -0.00001 0.00015 0.00003 16 1PZ 0.00002 -0.00012 -0.36026 0.34960 -0.23241 17 5 C 1S 0.02344 0.02986 0.00002 0.00001 0.00000 18 1PX -0.34204 -0.11531 -0.00007 -0.00007 -0.00002 19 1PY -0.05024 -0.29132 -0.00006 -0.00022 -0.00007 20 1PZ -0.00014 -0.00024 0.22554 0.43024 0.36637 21 6 C 1S 0.02580 -0.01983 0.00000 0.00000 0.00000 22 1PX 0.29221 0.06096 0.00002 -0.00001 -0.00001 23 1PY -0.00812 0.28101 -0.00010 0.00006 -0.00007 24 1PZ -0.00013 -0.00003 0.44471 0.26152 0.32266 25 7 H 1S -0.23244 0.14930 -0.00003 0.00006 0.00000 26 8 H 1S 0.02518 -0.24153 0.00000 -0.00011 0.00001 27 9 H 1S -0.02517 -0.24154 0.00001 -0.00011 0.00001 28 10 H 1S 0.23243 0.14931 0.00003 0.00005 0.00000 29 11 C 1S -0.03684 0.02482 -0.00002 0.00001 0.00002 30 1PX -0.30513 -0.02247 0.00008 -0.00008 0.00014 31 1PY -0.06934 -0.20285 0.00003 -0.00002 -0.00004 32 1PZ -0.00013 -0.00012 -0.34872 0.35252 -0.45569 33 12 C 1S 0.03684 0.02483 0.00003 0.00002 0.00000 34 1PX 0.30513 -0.02246 -0.00010 -0.00010 0.00016 35 1PY -0.06935 0.20285 0.00001 0.00001 0.00005 36 1PZ -0.00015 0.00010 -0.34854 -0.35269 0.45569 37 13 H 1S 0.21124 0.11547 -0.00001 0.00002 0.00000 38 14 H 1S -0.07533 -0.16732 0.00002 -0.00003 -0.00001 39 15 H 1S 0.07533 -0.16732 -0.00002 -0.00003 -0.00001 40 16 H 1S -0.21124 0.11546 0.00001 0.00002 0.00000 21 22 23 24 25 V V V V V Eigenvalues -- -0.02501 0.04200 0.04228 0.09829 0.14372 1 1 C 1S 0.00000 0.00001 0.00001 -0.00002 0.08053 2 1PX 0.00000 -0.00002 -0.00001 0.00004 0.02038 3 1PY -0.00008 0.00004 -0.00011 -0.00005 0.29243 4 1PZ 0.33207 -0.25456 0.46487 0.33396 0.00004 5 2 C 1S -0.00002 -0.00003 0.00001 -0.00002 0.06740 6 1PX 0.00000 0.00005 -0.00003 0.00004 -0.08160 7 1PY 0.00008 -0.00012 0.00007 0.00008 0.18349 8 1PZ -0.36674 0.42608 -0.24852 -0.34500 0.00009 9 3 C 1S 0.00002 0.00001 0.00000 -0.00002 0.11625 10 1PX -0.00006 -0.00007 -0.00010 0.00016 -0.11695 11 1PY 0.00001 -0.00004 -0.00001 0.00001 0.49688 12 1PZ -0.24653 -0.37404 -0.35475 0.44472 -0.00001 13 4 C 1S -0.00002 -0.00001 -0.00001 -0.00001 -0.11620 14 1PX 0.00006 0.00007 -0.00010 0.00016 0.11708 15 1PY 0.00002 -0.00003 0.00002 0.00000 0.49692 16 1PZ -0.24653 -0.37381 0.35499 -0.44472 0.00000 17 5 C 1S 0.00001 0.00002 0.00002 -0.00002 -0.06745 18 1PX 0.00001 -0.00006 -0.00004 0.00004 0.08173 19 1PY 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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 1.12375 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07581 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 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 1.11879 32 1PZ 0.00000 1.04767 33 12 C 1S 0.00000 0.00000 1.12375 34 1PX 0.00000 0.00000 0.00000 1.07581 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11879 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 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 1PZ 1.04767 37 13 H 1S 0.00000 0.84178 38 14 H 1S 0.00000 0.00000 0.84359 39 15 H 1S 0.00000 0.00000 0.00000 0.84359 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84178 Gross orbital populations: 1 1 1 C 1S 1.10717 2 1PX 1.04550 3 1PY 0.99085 4 1PZ 0.99459 5 2 C 1S 1.11382 6 1PX 0.97898 7 1PY 1.07028 8 1PZ 1.00633 9 3 C 1S 1.08958 10 1PX 0.94794 11 1PY 0.94901 12 1PZ 0.95140 13 4 C 1S 1.08958 14 1PX 0.94794 15 1PY 0.94901 16 1PZ 0.95140 17 5 C 1S 1.11382 18 1PX 0.97898 19 1PY 1.07028 20 1PZ 1.00633 21 6 C 1S 1.10717 22 1PX 1.04550 23 1PY 0.99085 24 1PZ 0.99459 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 1.12375 30 1PX 1.07581 31 1PY 1.11879 32 1PZ 1.04767 33 12 C 1S 1.12375 34 1PX 1.07581 35 1PY 1.11879 36 1PZ 1.04767 37 13 H 1S 0.84178 38 14 H 1S 0.84359 39 15 H 1S 0.84359 40 16 H 1S 0.84178 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138120 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169415 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937933 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937932 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169415 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138120 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853871 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849265 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849265 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853870 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366029 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366028 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841782 0.000000 0.000000 0.000000 14 H 0.000000 0.843586 0.000000 0.000000 15 H 0.000000 0.000000 0.843587 0.000000 16 H 0.000000 0.000000 0.000000 0.841782 Mulliken charges: 1 1 C -0.138120 2 C -0.169415 3 C 0.062067 4 C 0.062068 5 C -0.169415 6 C -0.138120 7 H 0.146129 8 H 0.150735 9 H 0.150735 10 H 0.146130 11 C -0.366029 12 C -0.366028 13 H 0.158218 14 H 0.156414 15 H 0.156413 16 H 0.158218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008009 2 C -0.018679 3 C 0.062067 4 C 0.062068 5 C -0.018680 6 C 0.008010 11 C -0.051397 12 C -0.051397 APT charges: 1 1 C -0.153131 2 C -0.193715 3 C 0.072275 4 C 0.072281 5 C -0.193716 6 C -0.153131 7 H 0.178376 8 H 0.172861 9 H 0.172860 10 H 0.178376 11 C -0.463358 12 C -0.463355 13 H 0.165534 14 H 0.221131 15 H 0.221130 16 H 0.165533 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025245 2 C -0.020855 3 C 0.072275 4 C 0.072281 5 C -0.020855 6 C 0.025245 11 C -0.076693 12 C -0.076691 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2467 Y= 0.0000 Z= 0.0001 Tot= 0.2467 N-N= 1.866634144822D+02 E-N=-3.231248466254D+02 KE=-2.480782844321D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086259 -1.081273 2 O -1.009398 -1.000108 3 O -0.986857 -0.982655 4 O -0.899506 -0.888537 5 O -0.832933 -0.832210 6 O -0.764096 -0.752309 7 O -0.716551 -0.712468 8 O -0.625611 -0.604264 9 O -0.602184 -0.556618 10 O -0.589334 -0.589825 11 O -0.524611 -0.505940 12 O -0.520464 -0.476463 13 O -0.503337 -0.506231 14 O -0.489457 -0.472664 15 O -0.483813 -0.468020 16 O -0.445098 -0.422634 17 O -0.423312 -0.419197 18 O -0.396343 -0.399891 19 O -0.394909 -0.395005 20 O -0.315714 -0.337602 21 V -0.025011 -0.291014 22 V 0.042001 -0.252206 23 V 0.042282 -0.247888 24 V 0.098290 -0.215654 25 V 0.143723 -0.196665 26 V 0.146427 -0.192334 27 V 0.157570 -0.207720 28 V 0.171046 -0.177313 29 V 0.192486 -0.180342 30 V 0.200471 -0.188865 31 V 0.201363 -0.206613 32 V 0.214871 -0.188777 33 V 0.217915 -0.200722 34 V 0.220559 -0.217527 35 V 0.222267 -0.214271 36 V 0.225171 -0.215904 37 V 0.227155 -0.182109 38 V 0.230279 -0.198189 39 V 0.231199 -0.221287 40 V 0.242837 -0.220045 Total kinetic energy from orbitals=-2.480782844321D+01 Exact polarizability: 107.328 0.000 101.872 0.000 -0.006 13.023 Approx polarizability: 84.779 0.000 65.468 0.000 -0.002 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 --- -0.0686 -0.0652 -0.0031 3.9965 5.7510 6.3376 Low frequencies --- 8.6120 194.7437 337.2255 Diagonal vibrational polarizability: 2.6906173 2.6590568 10.7995935 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 -- 7.4131 194.7435 337.2255 Red. masses -- 3.1293 3.1739 2.5158 Frc consts -- 0.0001 0.0709 0.1686 IR Inten -- 0.0000 0.8204 0.0687 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 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 15 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 4 5 6 A A A Frequencies -- 386.4844 411.0549 419.9073 Red. masses -- 2.0943 2.2765 2.9228 Frc consts -- 0.1843 0.2266 0.3036 IR Inten -- 0.0000 9.3426 2.0968 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 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 15 1 0.00 0.00 -0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 16 1 0.00 0.00 0.30 0.00 0.00 0.13 0.06 -0.32 0.00 7 8 9 A A A Frequencies -- 473.5505 553.9546 576.6993 Red. masses -- 4.7264 6.8546 1.0729 Frc consts -- 0.6245 1.2393 0.2102 IR Inten -- 0.4031 0.8615 12.3027 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 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 13 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 14 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 15 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 10 11 12 A A A Frequencies -- 595.2409 707.7784 805.5141 Red. masses -- 1.1189 2.6641 1.2630 Frc consts -- 0.2336 0.7863 0.4828 IR Inten -- 0.0000 0.0000 73.0050 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 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 15 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6123 836.5743 895.8444 Red. masses -- 5.9971 3.4543 1.5250 Frc consts -- 2.3620 1.4243 0.7211 IR Inten -- 1.9276 0.7547 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 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 13 1 0.22 -0.23 0.00 0.03 0.11 0.00 0.00 0.00 0.10 14 1 0.02 -0.07 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 15 1 -0.02 -0.07 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 1 -0.22 -0.23 0.00 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.5219 954.2779 958.9236 Red. masses -- 1.5681 1.5650 1.4497 Frc consts -- 0.8365 0.8397 0.7854 IR Inten -- 5.9212 2.6712 0.0368 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 0.17 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 0.17 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 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 15 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7613 1029.2890 1036.8747 Red. masses -- 1.6675 1.3926 1.3613 Frc consts -- 0.9508 0.8693 0.8623 IR Inten -- 0.0000 0.0000 187.9665 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 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1098.9217 1163.4948 1194.4639 Red. masses -- 1.8800 1.4192 1.0640 Frc consts -- 1.3376 1.1319 0.8944 IR Inten -- 3.3437 16.1484 3.3870 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 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 15 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.1081 1314.9367 1330.1180 Red. masses -- 1.3568 1.2516 1.1723 Frc consts -- 1.2856 1.2750 1.2220 IR Inten -- 0.0113 7.3698 33.1743 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 -0.34 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 -0.34 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 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 13 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 14 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 15 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.5903 1377.9983 1414.5896 Red. masses -- 1.5120 1.7684 6.0160 Frc consts -- 1.6347 1.9784 7.0928 IR Inten -- 2.0919 4.0414 23.3723 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 0.31 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 0.31 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 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 13 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 14 1 0.35 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 15 1 -0.35 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.4610 1748.5053 1748.5823 Red. masses -- 10.1016 9.7329 9.4648 Frc consts -- 17.5147 17.5319 17.0503 IR Inten -- 0.3042 1.3438 0.8883 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.24 -0.14 0.00 2 6 0.40 0.18 0.00 0.09 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.38 0.31 0.00 0.30 0.17 0.00 4 6 -0.14 0.08 0.00 0.34 -0.30 0.00 -0.33 0.20 0.00 5 6 0.40 -0.18 0.00 0.06 -0.06 0.00 -0.23 0.11 0.00 6 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.26 -0.15 0.00 7 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 8 1 -0.04 0.17 0.00 0.11 0.08 0.00 0.03 0.10 0.00 9 1 -0.04 -0.17 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.01 0.00 0.05 0.19 0.00 11 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.18 0.00 12 6 0.07 0.06 0.00 -0.33 -0.22 0.00 -0.26 -0.16 0.00 13 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 14 1 0.01 -0.06 0.00 -0.02 0.18 0.00 -0.03 -0.18 0.00 15 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 16 1 0.03 -0.01 0.00 -0.19 0.10 0.00 -0.15 0.09 0.00 34 35 36 A A A Frequencies -- 1765.8684 2726.8488 2726.9433 Red. masses -- 9.7934 1.0956 1.0942 Frc consts -- 17.9929 4.8000 4.7938 IR Inten -- 0.0342 43.0211 37.5158 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 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 13 1 0.10 0.05 0.00 0.49 0.17 0.00 -0.49 -0.18 0.00 14 1 -0.02 -0.12 0.00 -0.04 0.46 0.00 0.04 -0.47 0.00 15 1 0.02 -0.12 0.00 -0.04 -0.47 0.00 -0.04 -0.46 0.00 16 1 -0.10 0.05 0.00 0.50 -0.18 0.00 0.48 -0.18 0.00 37 38 39 A A A Frequencies -- 2744.9551 2748.5542 2755.5894 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8019 IR Inten -- 97.4752 38.6091 97.1520 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 0.61 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.61 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 1 -0.01 0.06 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 15 1 0.01 0.06 0.00 0.00 0.02 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4277 2781.7243 2788.4733 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8069 4.8312 IR Inten -- 191.3354 239.0007 114.8568 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 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.04 0.03 0.00 13 1 0.07 0.03 0.00 0.43 0.19 0.00 -0.42 -0.18 0.00 14 1 0.00 -0.06 0.00 0.01 -0.52 0.00 -0.01 0.53 0.00 15 1 0.00 0.06 0.00 -0.01 -0.52 0.00 -0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 -0.43 0.19 0.00 -0.42 0.18 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 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.81378 766.195081327.00881 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 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) 0.15444 0.11304 0.06527 Rotational constants (GHZ): 3.21808 2.35546 1.36001 Zero-point vibrational energy 325787.4 (Joules/Mol) 77.86506 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 10.67 280.19 485.19 556.06 591.42 (Kelvin) 604.15 681.33 797.02 829.74 856.42 1018.33 1158.95 1176.36 1203.64 1288.92 1369.03 1372.99 1379.68 1415.41 1480.92 1491.83 1581.10 1674.01 1718.57 1824.52 1891.90 1913.74 1948.95 1982.63 2035.28 2468.16 2515.71 2515.82 2540.69 3923.32 3923.46 3949.37 3954.55 3964.67 3977.39 4002.28 4011.99 Zero-point correction= 0.124086 (Hartree/Particle) Thermal correction to Energy= 0.131215 Thermal correction to Enthalpy= 0.132159 Thermal correction to Gibbs Free Energy= 0.090988 Sum of electronic and zero-point Energies= 0.211377 Sum of electronic and thermal Energies= 0.218505 Sum of electronic and thermal Enthalpies= 0.219449 Sum of electronic and thermal Free Energies= 0.178279 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.338 27.503 86.651 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.561 21.541 18.979 Vibration 1 0.593 1.987 8.606 Vibration 2 0.635 1.847 2.182 Vibration 3 0.718 1.601 1.225 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.892 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 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.140785D-41 -41.851442 -96.366507 Total V=0 0.167484D+16 15.223973 35.054494 Vib (Bot) 0.124824D-54 -54.903702 -126.420445 Vib (Bot) 1 0.279523D+02 1.446417 3.330499 Vib (Bot) 2 0.102592D+01 0.011114 0.025590 Vib (Bot) 3 0.551589D+00 -0.258385 -0.594953 Vib (Bot) 4 0.465689D+00 -0.331904 -0.764237 Vib (Bot) 5 0.430070D+00 -0.366461 -0.843807 Vib (Bot) 6 0.418192D+00 -0.378624 -0.871815 Vib (Bot) 7 0.355123D+00 -0.449621 -1.035290 Vib (Bot) 8 0.282219D+00 -0.549414 -1.265074 Vib (Bot) 9 0.265105D+00 -0.576583 -1.327631 Vib (Bot) 10 0.252083D+00 -0.598456 -1.377996 Vib (V=0) 0.148496D+03 2.171714 5.000555 Vib (V=0) 1 0.284568D+02 1.454185 3.348386 Vib (V=0) 2 0.164128D+01 0.215182 0.495474 Vib (V=0) 3 0.124448D+01 0.094988 0.218717 Vib (V=0) 4 0.118328D+01 0.073086 0.168287 Vib (V=0) 5 0.115952D+01 0.064276 0.148002 Vib (V=0) 6 0.115183D+01 0.061389 0.141353 Vib (V=0) 7 0.111328D+01 0.046605 0.107311 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106593D+01 0.027730 0.063851 Vib (V=0) 10 0.105995D+01 0.025286 0.058223 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270310D+06 5.431862 12.507325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000038405 0.000136773 -0.000000137 2 6 -0.000000666 0.000045230 0.000001514 3 6 -0.000085989 0.000017470 -0.000002422 4 6 -0.000032193 -0.000088991 0.000003235 5 6 0.000037083 -0.000023433 -0.000000195 6 6 0.000138791 -0.000031034 -0.000000528 7 1 0.000028224 -0.000019432 0.000001350 8 1 -0.000058232 -0.000024279 -0.000000865 9 1 -0.000049408 -0.000040353 0.000000630 10 1 -0.000002378 0.000034839 -0.000000793 11 6 -0.000006673 -0.000004341 0.000001366 12 6 -0.000009555 -0.000004178 -0.000010319 13 1 -0.000027048 0.000022375 -0.000000037 14 1 0.000022435 -0.000010753 -0.000001397 15 1 0.000001332 0.000024749 0.000004748 16 1 0.000005870 -0.000034642 0.000003850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138791 RMS 0.000039665 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000130842 RMS 0.000035614 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 --- 0.00001 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04438 0.04450 0.08569 0.08589 Eigenvalues --- 0.10407 0.10591 0.10777 0.10932 0.11209 Eigenvalues --- 0.11224 0.14608 0.14735 0.15352 0.16553 Eigenvalues --- 0.18515 0.26233 0.26376 0.26899 0.26944 Eigenvalues --- 0.27526 0.27959 0.28031 0.28083 0.37874 Eigenvalues --- 0.38714 0.39886 0.42587 0.66321 0.71769 Eigenvalues --- 0.75015 0.76600 Angle between quadratic step and forces= 53.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040266 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54507 -0.00013 0.00000 -0.00008 -0.00008 2.54499 R2 2.75595 -0.00012 0.00000 -0.00038 -0.00038 2.75557 R3 2.05726 0.00000 0.00000 0.00007 0.00007 2.05732 R4 2.78452 -0.00007 0.00000 -0.00017 -0.00017 2.78435 R5 2.05988 -0.00001 0.00000 -0.00002 -0.00002 2.05986 R6 2.81102 -0.00004 0.00000 -0.00013 -0.00013 2.81089 R7 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R8 2.78453 -0.00007 0.00000 -0.00017 -0.00017 2.78435 R9 2.53901 0.00000 0.00000 0.00001 0.00001 2.53902 R10 2.54507 -0.00013 0.00000 -0.00008 -0.00008 2.54499 R11 2.05989 -0.00001 0.00000 -0.00003 -0.00003 2.05986 R12 2.05726 0.00000 0.00000 0.00006 0.00006 2.05732 R13 2.04093 -0.00002 0.00000 -0.00011 -0.00011 2.04082 R14 2.04001 -0.00002 0.00000 -0.00005 -0.00005 2.03996 R15 2.04001 -0.00002 0.00000 -0.00005 -0.00005 2.03996 R16 2.04093 -0.00002 0.00000 -0.00011 -0.00011 2.04082 A1 2.10614 0.00003 0.00000 0.00009 0.00009 2.10623 A2 2.12981 -0.00005 0.00000 -0.00040 -0.00040 2.12942 A3 2.04723 0.00002 0.00000 0.00031 0.00031 2.04754 A4 2.13232 -0.00002 0.00000 -0.00012 -0.00012 2.13219 A5 2.12099 -0.00006 0.00000 -0.00050 -0.00050 2.12050 A6 2.02988 0.00007 0.00000 0.00062 0.00062 2.03050 A7 2.04473 -0.00001 0.00000 0.00003 0.00003 2.04476 A8 2.09627 -0.00003 0.00000 -0.00015 -0.00015 2.09612 A9 2.14219 0.00003 0.00000 0.00012 0.00012 2.14230 A10 2.04471 -0.00001 0.00000 0.00005 0.00005 2.04476 A11 2.14220 0.00003 0.00000 0.00010 0.00010 2.14230 A12 2.09627 -0.00003 0.00000 -0.00015 -0.00015 2.09612 A13 2.13232 -0.00002 0.00000 -0.00013 -0.00013 2.13219 A14 2.02987 0.00007 0.00000 0.00063 0.00063 2.03050 A15 2.12099 -0.00006 0.00000 -0.00050 -0.00050 2.12050 A16 2.10615 0.00003 0.00000 0.00009 0.00009 2.10623 A17 2.04722 0.00002 0.00000 0.00032 0.00032 2.04754 A18 2.12982 -0.00005 0.00000 -0.00040 -0.00040 2.12942 A19 2.15840 0.00002 0.00000 0.00026 0.00026 2.15867 A20 2.15339 0.00000 0.00000 0.00003 0.00003 2.15342 A21 1.97140 -0.00003 0.00000 -0.00030 -0.00030 1.97110 A22 2.15339 0.00000 0.00000 0.00003 0.00003 2.15342 A23 2.15840 0.00002 0.00000 0.00026 0.00026 2.15867 A24 1.97139 -0.00003 0.00000 -0.00029 -0.00029 1.97110 D1 -0.00007 0.00000 0.00000 0.00006 0.00006 0.00000 D2 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D3 3.14151 0.00000 0.00000 0.00008 0.00008 3.14159 D4 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D5 -0.00007 0.00000 0.00000 0.00006 0.00006 -0.00001 D6 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D7 3.14153 0.00000 0.00000 0.00005 0.00005 3.14158 D8 -0.00005 0.00000 0.00000 0.00004 0.00004 -0.00001 D9 0.00031 0.00000 0.00000 -0.00027 -0.00027 0.00003 D10 -3.14120 0.00000 0.00000 -0.00036 -0.00036 -3.14156 D11 -3.14131 0.00000 0.00000 -0.00025 -0.00025 -3.14156 D12 0.00037 0.00000 0.00000 -0.00033 -0.00033 0.00003 D13 -0.00040 0.00000 0.00000 0.00036 0.00036 -0.00005 D14 3.14113 0.00000 0.00000 0.00041 0.00041 3.14154 D15 3.14110 0.00000 0.00000 0.00044 0.00044 3.14154 D16 -0.00055 0.00000 0.00000 0.00049 0.00049 -0.00005 D17 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D18 3.14145 0.00000 0.00000 0.00014 0.00014 3.14159 D19 -3.14147 0.00000 0.00000 -0.00012 -0.00012 3.14159 D20 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D21 0.00029 0.00000 0.00000 -0.00025 -0.00025 0.00003 D22 -3.14133 0.00000 0.00000 -0.00023 -0.00023 -3.14156 D23 -3.14125 0.00000 0.00000 -0.00030 -0.00030 -3.14156 D24 0.00032 0.00000 0.00000 -0.00028 -0.00028 0.00003 D25 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D26 -3.14155 0.00000 0.00000 -0.00004 -0.00004 3.14159 D27 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D28 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D29 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D30 3.14154 0.00000 0.00000 0.00005 0.00005 3.14159 D31 3.14157 0.00000 0.00000 0.00002 0.00002 -3.14159 D32 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000403 0.001200 YES Predicted change in Energy=-1.780351D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.4584 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4735 -DE/DX = -0.0001 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4735 -DE/DX = -0.0001 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = -0.0001 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.0795 -DE/DX = 0.0 ! ! R16 R(12,16) 1.08 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6732 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0294 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.2975 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1727 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.524 -DE/DX = -0.0001 ! ! A6 A(3,2,8) 116.3033 -DE/DX = 0.0001 ! ! A7 A(2,3,4) 117.1544 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1074 -DE/DX = 0.0 ! ! A9 A(4,3,12) 122.7382 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1535 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.739 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.1074 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.173 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.303 -DE/DX = 0.0001 ! ! A15 A(6,5,9) 121.524 -DE/DX = -0.0001 ! ! A16 A(1,6,5) 120.6733 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.2972 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0296 -DE/DX = 0.0 ! ! A19 A(4,11,13) 123.6673 -DE/DX = 0.0 ! ! A20 A(4,11,14) 123.3801 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9526 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.3802 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.6674 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9524 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0038 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -180.0022 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.9953 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0031 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.0042 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9963 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 179.9967 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) -0.0028 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0176 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) -179.9775 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) -179.984 -DE/DX = 0.0 ! ! D12 D(8,2,3,12) 0.0209 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) -0.023 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 179.9738 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 179.972 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) -0.0313 -DE/DX = 0.0 ! ! D17 D(2,3,12,15) 0.0016 -DE/DX = 0.0 ! ! D18 D(2,3,12,16) 179.9918 -DE/DX = 0.0 ! ! D19 D(4,3,12,15) 180.0068 -DE/DX = 0.0 ! ! D20 D(4,3,12,16) -0.003 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 0.0164 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) -179.985 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) -179.9805 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) 0.0181 -DE/DX = 0.0 ! ! D25 D(3,4,11,13) 0.0004 -DE/DX = 0.0 ! ! D26 D(3,4,11,14) 180.0025 -DE/DX = 0.0 ! ! D27 D(5,4,11,13) 179.9971 -DE/DX = 0.0 ! ! D28 D(5,4,11,14) -0.0008 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0025 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9969 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) -180.0011 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 24 11:44:41 2018.