Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5336. 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 15-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -5.8646 -1.10961 -0.03127 H -6.2142 -0.82561 -1.00184 C -6.21594 -0.35665 1.04717 H -6.83429 0.50688 0.91729 C -4.96983 -2.36943 0.11165 H -4.71801 -2.93221 -0.76286 C -4.49719 -2.77663 1.32171 H -3.88217 -3.64964 1.38884 C -5.72639 -0.74469 2.44865 C -4.84527 -1.9853 2.58939 C -6.06648 -0.00662 3.53316 H -6.35177 1.01786 3.41501 C -4.38344 -2.37631 3.80199 H -4.31016 -1.66781 4.60046 H -6.0497 -0.44834 4.50758 H -4.09207 -3.39353 3.96093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3614 estimate D2E/DX2 ! ! R3 R(1,5) 1.5518 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,9) 1.5344 estimate D2E/DX2 ! ! R6 R(5,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.3614 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.5344 estimate D2E/DX2 ! ! R10 R(9,10) 1.5282 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,13) 1.3552 estimate D2E/DX2 ! ! R13 R(11,12) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,14) 1.07 estimate D2E/DX2 ! ! R16 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.1709 estimate D2E/DX2 ! ! A2 A(2,1,5) 119.1709 estimate D2E/DX2 ! ! A3 A(3,1,5) 121.6583 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.9564 estimate D2E/DX2 ! ! A5 A(1,3,9) 120.0871 estimate D2E/DX2 ! ! A6 A(4,3,9) 119.9564 estimate D2E/DX2 ! ! A7 A(1,5,6) 119.1709 estimate D2E/DX2 ! ! A8 A(1,5,7) 121.6583 estimate D2E/DX2 ! ! A9 A(6,5,7) 119.1709 estimate D2E/DX2 ! ! A10 A(5,7,8) 119.9564 estimate D2E/DX2 ! ! A11 A(5,7,10) 120.0871 estimate D2E/DX2 ! ! A12 A(8,7,10) 119.9564 estimate D2E/DX2 ! ! A13 A(3,9,10) 118.2546 estimate D2E/DX2 ! ! A14 A(3,9,11) 120.8727 estimate D2E/DX2 ! ! A15 A(10,9,11) 120.8727 estimate D2E/DX2 ! ! A16 A(7,10,9) 118.2546 estimate D2E/DX2 ! ! A17 A(7,10,13) 120.8727 estimate D2E/DX2 ! ! A18 A(9,10,13) 120.8727 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,15) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,15) 120.0 estimate D2E/DX2 ! ! A22 A(10,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(10,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D2 D(2,1,3,9) 179.9999 estimate D2E/DX2 ! ! D3 D(5,1,3,4) 179.9999 estimate D2E/DX2 ! ! D4 D(5,1,3,9) -0.0002 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 0.0001 estimate D2E/DX2 ! ! D6 D(2,1,5,7) -179.9998 estimate D2E/DX2 ! ! D7 D(3,1,5,6) -179.9998 estimate D2E/DX2 ! ! D8 D(3,1,5,7) 0.0002 estimate D2E/DX2 ! ! D9 D(1,3,9,10) 0.0001 estimate D2E/DX2 ! ! D10 D(1,3,9,11) -180.0 estimate D2E/DX2 ! ! D11 D(4,3,9,10) 180.0 estimate D2E/DX2 ! ! D12 D(4,3,9,11) -0.0001 estimate D2E/DX2 ! ! D13 D(1,5,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,5,7,10) -0.0002 estimate D2E/DX2 ! ! D15 D(6,5,7,8) 0.0 estimate D2E/DX2 ! ! D16 D(6,5,7,10) 179.9998 estimate D2E/DX2 ! ! D17 D(5,7,10,9) 0.0001 estimate D2E/DX2 ! ! D18 D(5,7,10,13) -179.9999 estimate D2E/DX2 ! ! D19 D(8,7,10,9) 179.9999 estimate D2E/DX2 ! ! D20 D(8,7,10,13) -0.0001 estimate D2E/DX2 ! ! D21 D(3,9,10,7) 0.0 estimate D2E/DX2 ! ! D22 D(3,9,10,13) 180.0 estimate D2E/DX2 ! ! D23 D(11,9,10,7) -180.0 estimate D2E/DX2 ! ! D24 D(11,9,10,13) 0.0 estimate D2E/DX2 ! ! D25 D(3,9,11,12) -22.9213 estimate D2E/DX2 ! ! D26 D(3,9,11,15) 157.0786 estimate D2E/DX2 ! ! D27 D(10,9,11,12) 157.0786 estimate D2E/DX2 ! ! D28 D(10,9,11,15) -22.9214 estimate D2E/DX2 ! ! D29 D(7,10,13,14) 157.3336 estimate D2E/DX2 ! ! D30 D(7,10,13,16) -22.6665 estimate D2E/DX2 ! ! D31 D(9,10,13,14) -22.6664 estimate D2E/DX2 ! ! D32 D(9,10,13,16) 157.3335 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 -5.864596 -1.109615 -0.031268 2 1 0 -6.214204 -0.825606 -1.001842 3 6 0 -6.215945 -0.356649 1.047172 4 1 0 -6.834286 0.506882 0.917293 5 6 0 -4.969825 -2.369432 0.111653 6 1 0 -4.718007 -2.932213 -0.762855 7 6 0 -4.497185 -2.776631 1.321710 8 1 0 -3.882169 -3.649642 1.388835 9 6 0 -5.726394 -0.744695 2.448650 10 6 0 -4.845269 -1.985303 2.589393 11 6 0 -6.066478 -0.006619 3.533157 12 1 0 -6.351774 1.017855 3.415009 13 6 0 -4.383436 -2.376310 3.801990 14 1 0 -4.310163 -1.667807 4.600459 15 1 0 -6.049697 -0.448345 4.507578 16 1 0 -4.092071 -3.393534 3.960927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.361410 2.101995 0.000000 4 H 2.110243 2.417251 1.070000 0.000000 5 C 1.551832 2.274148 2.545448 3.521143 0.000000 6 H 2.274148 2.594901 3.486194 4.373660 1.070000 7 C 2.545448 3.486194 2.980909 4.050561 1.361410 8 H 3.521143 4.373660 4.050561 5.119965 2.110243 9 C 2.510431 3.485743 1.534399 2.266920 2.945118 10 C 2.945118 4.014455 2.628633 3.600429 2.510431 11 C 3.736640 4.610724 2.514951 2.774159 4.300258 12 H 4.079252 4.788094 2.741233 2.594706 4.929062 13 C 4.300258 5.369655 3.876356 4.758249 3.736640 14 H 4.917392 5.976659 4.239928 4.966507 4.590949 15 H 4.590497 5.524771 3.465610 3.797128 4.917403 16 H 4.929073 5.977189 4.714179 5.656563 4.078744 6 7 8 9 10 6 H 0.000000 7 C 2.101995 0.000000 8 H 2.417251 1.070000 0.000000 9 C 4.014455 2.628633 3.600429 0.000000 10 C 3.485743 1.534399 2.266920 1.528168 0.000000 11 C 5.369655 3.876356 4.758249 1.355200 2.509429 12 H 5.977188 4.713758 5.655958 2.105120 3.459791 13 C 4.610724 2.514951 2.774159 2.509429 1.355200 14 H 5.525414 3.466217 3.798076 2.736445 2.105120 15 H 5.976660 4.240396 4.967196 2.105120 2.737211 16 H 4.787352 2.740466 2.593320 3.460397 2.105120 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 2.918962 3.942647 0.000000 14 H 2.642598 3.575787 1.070000 0.000000 15 H 1.070000 1.853294 2.644113 2.126428 0.000000 16 H 3.943662 4.986446 1.070000 1.853294 3.578445 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 1.875486 -0.776005 0.008498 2 1 0 2.809740 -1.297576 0.014204 3 6 0 0.716611 -1.490417 0.016260 4 1 0 0.748310 -2.559884 0.027918 5 6 0 1.875598 0.775735 -0.008418 6 1 0 2.809928 1.297171 -0.014085 7 6 0 0.716826 1.490314 -0.016229 8 1 0 0.748680 2.559776 -0.027887 9 6 0 -0.634916 -0.763993 0.008315 10 6 0 -0.634806 0.764084 -0.008341 11 6 0 -1.798147 -1.459265 0.015869 12 1 0 -1.819460 -2.470212 -0.334033 13 6 0 -1.797937 1.459524 -0.015946 14 1 0 -2.695925 0.996329 -0.368035 15 1 0 -2.695265 -0.997270 0.371735 16 1 0 -1.818299 2.471803 0.330139 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0757907 2.2677772 1.3088128 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.544154637489 -1.466436633770 0.016059276308 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 H2 Shell 2 S 6 bf 5 - 5 5.309639335511 -2.452063245223 0.026841558510 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 C3 Shell 3 SP 6 bf 6 - 9 1.354198119735 -2.816480656579 0.030727402826 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 H4 Shell 4 S 6 bf 10 - 10 1.414101725529 -4.837480021043 0.052757833824 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 C5 Shell 5 SP 6 bf 11 - 14 3.544366537103 1.465926102003 -0.015907832944 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 H6 Shell 6 S 6 bf 15 - 15 5.309993660726 2.451298346336 -0.026616905179 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 C7 Shell 7 SP 6 bf 16 - 19 1.354605154873 2.816285611141 -0.030668839796 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 H8 Shell 8 S 6 bf 20 - 20 1.414800895185 4.837276256744 -0.052698761233 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 C9 Shell 9 SP 6 bf 21 - 24 -1.199817356613 -1.443737546214 0.015712710841 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 C10 Shell 10 SP 6 bf 25 - 28 -1.199608730391 1.443910386441 -0.015762944638 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.398006098687 -2.757610540270 0.029987452818 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.438281911893 -4.668024338796 -0.631230504126 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 C13 Shell 13 SP 6 bf 34 - 37 -3.397607629662 2.758100080536 -0.030133701478 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 H14 Shell 14 S 6 bf 38 - 38 -5.094560579270 1.882788081860 -0.695484558916 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.093312868638 -1.884567566447 0.702477646761 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.436088060240 4.671031666842 0.623872546732 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 184.5168467981 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) = 0.118030308226 A.U. after 14 cycles NFock= 13 Conv=0.82D-08 -V/T= 1.0048 ********************************************************************** 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 -- -1.05443 -0.99549 -0.97399 -0.90422 -0.81286 Alpha occ. eigenvalues -- -0.75382 -0.71039 -0.61682 -0.59955 -0.59353 Alpha occ. eigenvalues -- -0.53114 -0.52414 -0.51012 -0.48843 -0.46831 Alpha occ. eigenvalues -- -0.44421 -0.43018 -0.38566 -0.38452 -0.31821 Alpha virt. eigenvalues -- -0.02290 0.03616 0.03632 0.08829 0.13455 Alpha virt. eigenvalues -- 0.13735 0.14194 0.15687 0.18892 0.19576 Alpha virt. eigenvalues -- 0.20110 0.21145 0.21750 0.22311 0.22670 Alpha virt. eigenvalues -- 0.22812 0.22851 0.23330 0.23358 0.24289 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05443 -0.99549 -0.97399 -0.90422 -0.81286 1 1 C 1S 0.30018 0.38083 -0.20517 -0.28084 0.29262 2 1PX -0.10408 -0.04710 0.08661 0.06148 0.19031 3 1PY 0.02132 0.03175 0.13136 0.17223 0.10466 4 1PZ -0.00024 -0.00036 -0.00137 -0.00192 -0.00145 5 2 H 1S 0.09688 0.15251 -0.09009 -0.14506 0.20585 6 3 C 1S 0.33159 0.20047 -0.38782 -0.25864 -0.21197 7 1PX -0.00393 0.16571 0.00909 -0.18805 0.16995 8 1PY 0.09974 0.05826 -0.00711 -0.01248 -0.00726 9 1PZ -0.00143 -0.00044 0.00082 -0.00034 0.00039 10 4 H 1S 0.11338 0.06568 -0.18042 -0.11435 -0.09247 11 5 C 1S 0.30018 0.38079 0.20524 0.28082 0.29263 12 1PX -0.10409 -0.04708 -0.08659 -0.06146 0.19029 13 1PY -0.02130 -0.03177 0.13137 0.17223 -0.10468 14 1PZ 0.00024 0.00036 -0.00138 -0.00192 0.00145 15 6 H 1S 0.09688 0.15249 0.09013 0.14505 0.20585 16 7 C 1S 0.33162 0.20037 0.38787 0.25864 -0.21196 17 1PX -0.00395 0.16571 -0.00905 0.18803 0.16996 18 1PY -0.09974 -0.05829 -0.00709 -0.01252 0.00724 19 1PZ 0.00142 0.00045 0.00081 -0.00033 -0.00037 20 8 H 1S 0.11340 0.06563 0.18044 0.11434 -0.09246 21 9 C 1S 0.40835 -0.24894 -0.28696 0.16904 -0.20844 22 1PX 0.01180 0.19618 0.00304 -0.16259 -0.22703 23 1PY 0.03705 -0.01473 0.18573 -0.10539 -0.07372 24 1PZ -0.00061 -0.00038 -0.00028 0.00097 0.00198 25 10 C 1S 0.40837 -0.24903 0.28683 -0.16898 -0.20846 26 1PX 0.01178 0.19620 -0.00295 0.16257 -0.22702 27 1PY -0.03703 0.01465 0.18577 -0.10544 0.07374 28 1PZ 0.00062 0.00037 -0.00030 0.00099 -0.00196 29 11 C 1S 0.24094 -0.32607 -0.29536 0.36661 0.26994 30 1PX 0.09317 -0.05450 -0.10221 0.04985 -0.11991 31 1PY 0.06926 -0.07855 -0.00518 0.00897 -0.01907 32 1PZ 0.00014 -0.00238 0.00438 -0.00205 0.00612 33 12 H 1S 0.08471 -0.11495 -0.13746 0.16574 0.13720 34 13 C 1S 0.24099 -0.32619 0.29526 -0.36659 0.26994 35 1PX 0.09316 -0.05450 0.10220 -0.04985 -0.11994 36 1PY -0.06927 0.07857 -0.00512 0.00895 0.01907 37 1PZ -0.00012 0.00233 0.00435 -0.00203 -0.00604 38 14 H 1S 0.09720 -0.15411 0.09205 -0.14356 0.18846 39 15 H 1S 0.09717 -0.15403 -0.09215 0.14361 0.18841 40 16 H 1S 0.08474 -0.11499 0.13747 -0.16575 0.13717 6 7 8 9 10 O O O O O Eigenvalues -- -0.75382 -0.71039 -0.61682 -0.59955 -0.59353 1 1 C 1S 0.12406 -0.24675 -0.00012 0.04800 -0.18288 2 1PX 0.09948 -0.11206 0.32144 0.18783 -0.13244 3 1PY 0.20845 0.13413 -0.21428 0.21835 0.06346 4 1PZ -0.00197 -0.00110 0.00286 -0.00511 -0.00292 5 2 H 1S 0.05355 -0.21727 0.25542 0.06976 -0.19664 6 3 C 1S -0.26842 0.17665 0.00763 -0.06088 0.16803 7 1PX -0.03122 -0.27533 0.00801 -0.25712 0.00832 8 1PY 0.22086 -0.03013 -0.30602 0.02341 -0.25300 9 1PZ -0.00109 -0.00110 0.00468 -0.00978 -0.00008 10 4 H 1S -0.25819 0.10125 0.20192 -0.04375 0.26309 11 5 C 1S 0.12411 0.24672 -0.00011 0.04793 0.18291 12 1PX 0.09945 0.11204 0.32146 0.18781 0.13249 13 1PY -0.20844 0.13419 0.21424 -0.21840 0.06329 14 1PZ 0.00198 -0.00110 -0.00283 0.00501 -0.00290 15 6 H 1S 0.05358 0.21726 0.25542 0.06973 0.19664 16 7 C 1S -0.26842 -0.17658 0.00763 -0.06086 -0.16804 17 1PX -0.03121 0.27536 0.00804 -0.25709 -0.00850 18 1PY -0.22089 -0.03011 0.30597 -0.02316 -0.25305 19 1PZ 0.00111 -0.00108 -0.00465 0.00954 -0.00006 20 8 H 1S -0.25821 -0.10118 0.20190 -0.04358 -0.26314 21 9 C 1S 0.23109 0.19918 0.09331 0.05914 -0.23426 22 1PX -0.01539 0.16480 -0.17901 0.10173 0.10209 23 1PY 0.29437 -0.11459 0.01263 -0.26941 0.08735 24 1PZ 0.00186 -0.00524 0.00371 -0.02580 -0.00674 25 10 C 1S 0.23113 -0.19923 0.09336 0.05887 0.23426 26 1PX -0.01548 -0.16482 -0.17902 0.10185 -0.10203 27 1PY -0.29436 -0.11457 -0.01259 0.26934 0.08762 28 1PZ -0.00178 -0.00522 -0.00366 0.02518 -0.00669 29 11 C 1S -0.16948 -0.24120 -0.09678 0.01217 0.06245 30 1PX 0.06652 0.20254 0.19275 0.26128 -0.27724 31 1PY 0.16804 0.05141 0.16452 -0.27222 -0.20836 32 1PZ 0.01574 -0.01148 0.00781 -0.10511 -0.01231 33 12 H 1S -0.17994 -0.14857 -0.15238 0.18770 0.17876 34 13 C 1S -0.16939 0.24119 -0.09681 0.01220 -0.06238 35 1PX 0.06645 -0.20260 0.19274 0.26133 0.27737 36 1PY -0.16818 0.05137 -0.16465 0.27280 -0.20822 37 1PZ -0.01560 -0.01143 -0.00772 0.10386 -0.01206 38 14 H 1S -0.07462 0.19789 -0.11463 -0.24811 -0.12462 39 15 H 1S -0.07473 -0.19785 -0.11464 -0.24810 0.12446 40 16 H 1S -0.18002 0.14851 -0.15245 0.18794 -0.17860 11 12 13 14 15 O O O O O Eigenvalues -- -0.53114 -0.52414 -0.51012 -0.48843 -0.46831 1 1 C 1S 0.02822 -0.04457 0.04655 -0.04228 0.02319 2 1PX -0.33212 -0.06653 -0.27752 0.00505 0.15084 3 1PY 0.02663 0.00954 -0.01224 -0.40926 0.00510 4 1PZ 0.00622 0.07741 -0.00373 -0.01023 0.31711 5 2 H 1S -0.20839 -0.07192 -0.15652 0.12634 0.12240 6 3 C 1S 0.07292 0.04887 -0.03096 -0.06114 -0.01299 7 1PX 0.04711 0.05317 0.25699 0.18477 -0.16284 8 1PY 0.43623 -0.08378 0.07320 0.13134 0.04193 9 1PZ 0.00399 0.10299 -0.00658 -0.03083 0.31902 10 4 H 1S -0.27477 0.08273 -0.07487 -0.13220 -0.03495 11 5 C 1S -0.02822 0.04455 0.04671 -0.04198 -0.02341 12 1PX 0.33217 0.06763 -0.27710 0.00629 -0.15083 13 1PY 0.02656 0.00843 0.01231 0.40927 0.00777 14 1PZ 0.00622 0.07726 0.00383 0.00932 0.31725 15 6 H 1S 0.20841 0.07226 -0.15614 0.12735 -0.12153 16 7 C 1S -0.07292 -0.04869 -0.03115 -0.06146 0.01263 17 1PX -0.04710 -0.05479 0.25667 0.18364 0.16365 18 1PY 0.43625 -0.08341 -0.07345 -0.13180 0.04056 19 1PZ 0.00396 0.10262 0.00676 0.02984 0.31942 20 8 H 1S 0.27479 -0.08235 -0.07511 -0.13265 0.03368 21 9 C 1S 0.01888 0.02338 -0.05297 0.06885 0.00752 22 1PX 0.17107 -0.10720 -0.33058 0.02531 0.17087 23 1PY 0.02391 0.03143 -0.19014 0.24961 -0.03108 24 1PZ 0.01804 0.20319 -0.01490 -0.06297 0.32842 25 10 C 1S -0.01887 -0.02330 -0.05311 0.06873 -0.00717 26 1PX -0.17102 0.10841 -0.33005 0.02663 -0.17067 27 1PY 0.02392 0.03196 0.19034 -0.24926 -0.03125 28 1PZ 0.01797 0.20230 0.01518 0.06156 0.32914 29 11 C 1S 0.02822 0.02779 0.01498 0.01823 -0.02760 30 1PX -0.15983 -0.13437 0.34058 0.02940 -0.01664 31 1PY -0.04252 0.38922 0.09311 -0.26413 -0.21733 32 1PZ 0.03179 0.27287 -0.05291 -0.15744 0.18059 33 12 H 1S 0.03492 -0.30194 -0.05890 0.23135 0.10040 34 13 C 1S -0.02824 -0.02788 0.01484 0.01796 0.02779 35 1PX 0.15980 0.13375 0.34114 0.03016 0.01750 36 1PY -0.04253 0.38933 -0.09136 0.26734 -0.21563 37 1PZ 0.03151 0.27017 0.05330 0.15604 0.18229 38 14 H 1S -0.10225 -0.25110 -0.19764 -0.13925 0.02165 39 15 H 1S 0.10235 0.25238 -0.19669 -0.13824 -0.02253 40 16 H 1S -0.03498 0.30117 -0.05772 0.23298 -0.09935 16 17 18 19 20 O O O O O Eigenvalues -- -0.44421 -0.43018 -0.38566 -0.38452 -0.31821 1 1 C 1S -0.01762 0.03049 0.00640 -0.00346 -0.00466 2 1PX -0.25016 -0.05847 -0.01811 0.03105 0.01159 3 1PY -0.01206 0.31353 0.04085 0.00706 -0.00495 4 1PZ 0.20594 -0.04751 0.31829 0.38546 0.30541 5 2 H 1S -0.19374 -0.15201 -0.02716 0.02372 0.01330 6 3 C 1S -0.03046 -0.02130 -0.02427 0.02290 0.02654 7 1PX 0.31889 0.10246 0.05751 -0.05838 -0.04835 8 1PY -0.05157 -0.28380 -0.05159 0.01391 0.03296 9 1PZ 0.18629 -0.07163 0.45750 0.19429 0.32303 10 4 H 1S 0.02799 0.23543 0.04070 0.00150 -0.01504 11 5 C 1S 0.01773 0.03047 0.00671 0.00272 -0.00462 12 1PX 0.25001 -0.05956 -0.02108 -0.02888 0.01143 13 1PY -0.01332 -0.31343 -0.03989 0.01149 0.00500 14 1PZ 0.20636 0.04811 -0.27521 0.41725 -0.30505 15 6 H 1S 0.19323 -0.15280 -0.02936 -0.02058 0.01317 16 7 C 1S 0.03050 -0.02156 -0.02639 -0.02001 0.02631 17 1PX -0.31884 0.10394 0.06298 0.05155 -0.04791 18 1PY -0.05060 0.28398 0.05270 0.00806 -0.03285 19 1PZ 0.18693 0.07214 -0.43378 0.24183 -0.32299 20 8 H 1S -0.02720 0.23547 0.04033 -0.00598 -0.01510 21 9 C 1S -0.05935 0.00883 0.01996 0.02197 -0.02076 22 1PX -0.28007 -0.11348 -0.02881 0.02938 0.01136 23 1PY 0.01862 0.34496 0.11263 0.01051 -0.06086 24 1PZ 0.09106 -0.10501 0.28117 -0.38599 -0.26280 25 10 C 1S 0.05928 0.00847 0.01773 -0.02413 -0.02103 26 1PX 0.27978 -0.11469 -0.03158 -0.02604 0.01126 27 1PY 0.01783 -0.34490 -0.11106 0.02300 0.06123 28 1PZ 0.09212 0.10509 -0.31995 -0.35495 0.26212 29 11 C 1S 0.02706 -0.02137 0.00212 0.00404 -0.00345 30 1PX 0.28127 -0.02539 0.06070 -0.13523 -0.08901 31 1PY -0.05747 -0.12225 -0.14709 0.17268 0.16413 32 1PZ -0.03952 -0.18183 0.23014 -0.32037 -0.43469 33 12 H 1S 0.06106 0.13703 0.06253 -0.05372 -0.02697 34 13 C 1S -0.02714 -0.02130 0.00169 -0.00425 -0.00349 35 1PX -0.28159 -0.02356 0.07366 0.12754 -0.08769 36 1PY -0.05757 0.12355 0.16305 0.15493 -0.16210 37 1PZ -0.03738 0.18150 -0.26352 -0.29624 0.43493 38 14 H 1S 0.19279 -0.09209 -0.05461 -0.06317 0.02066 39 15 H 1S -0.19302 -0.09098 -0.04808 0.06903 0.02096 40 16 H 1S -0.06076 0.13758 0.06745 0.04634 -0.02674 21 22 23 24 25 V V V V V Eigenvalues -- -0.02290 0.03616 0.03632 0.08829 0.13455 1 1 C 1S 0.00201 0.00208 0.00217 0.00322 0.26658 2 1PX -0.00623 -0.00339 -0.00231 0.00101 -0.00098 3 1PY -0.00093 -0.00709 0.00656 -0.00367 0.50974 4 1PZ 0.33196 -0.22027 0.48737 -0.33002 -0.00741 5 2 H 1S -0.00589 -0.00496 -0.00473 -0.00912 0.03540 6 3 C 1S -0.01440 -0.01325 -0.01434 -0.02249 0.09331 7 1PX 0.02273 0.01803 0.02237 0.03379 -0.17443 8 1PY -0.01267 -0.00528 -0.01409 -0.01249 0.15340 9 1PZ -0.34206 0.39570 -0.31906 0.34575 0.00043 10 4 H 1S -0.00365 -0.00367 0.00450 0.00408 0.14037 11 5 C 1S -0.00197 -0.00143 0.00262 0.00321 -0.26653 12 1PX 0.00617 0.00270 -0.00304 0.00102 0.00134 13 1PY -0.00095 -0.00854 -0.00457 0.00358 0.50969 14 1PZ 0.33167 -0.33766 -0.41490 0.33012 -0.00740 15 6 H 1S 0.00580 0.00352 -0.00580 -0.00907 -0.03585 16 7 C 1S 0.01415 0.00894 -0.01714 -0.02239 -0.09402 17 1PX -0.02232 -0.01144 0.02606 0.03367 0.17581 18 1PY -0.01246 -0.00136 0.01489 0.01239 0.15392 19 1PZ -0.34205 0.46400 0.20730 -0.34594 0.00043 20 8 H 1S 0.00374 0.00475 0.00344 0.00414 -0.14030 21 9 C 1S -0.01693 -0.01288 0.01508 0.01987 -0.15835 22 1PX 0.00041 0.00462 0.00268 0.01891 -0.17555 23 1PY -0.03205 -0.03357 0.01335 -0.00144 0.13935 24 1PZ -0.27373 -0.40108 -0.30592 -0.44193 -0.01006 25 10 C 1S 0.01714 0.01650 0.01140 0.02002 0.15898 26 1PX -0.00039 -0.00368 0.00376 0.01884 0.17692 27 1PY -0.03239 -0.03607 -0.00454 0.00108 0.13984 28 1PZ -0.27322 -0.30883 0.39871 0.44236 -0.01002 29 11 C 1S -0.00267 -0.00046 0.00027 0.00207 0.04128 30 1PX 0.08466 0.06698 0.04543 0.05318 0.04560 31 1PY -0.12716 -0.10706 -0.07584 -0.08506 0.03910 32 1PZ 0.41423 0.33193 0.24689 0.24617 0.03016 33 12 H 1S -0.02320 -0.03284 -0.01917 -0.03395 0.02366 34 13 C 1S 0.00269 0.00055 0.00015 0.00208 -0.04115 35 1PX -0.08386 -0.05258 0.06050 0.05275 -0.04513 36 1PY -0.12567 -0.08311 0.09975 0.08428 0.03924 37 1PZ 0.41455 0.25782 -0.32464 -0.24716 0.03009 38 14 H 1S -0.02177 -0.02315 0.02850 0.03611 0.05007 39 15 H 1S 0.02200 0.03000 0.02185 0.03647 -0.04960 40 16 H 1S 0.02298 0.02658 -0.02664 -0.03357 -0.02388 26 27 28 29 30 V V V V V Eigenvalues -- 0.13735 0.14194 0.15687 0.18892 0.19576 1 1 C 1S 0.00840 -0.01216 -0.20054 -0.18499 -0.28993 2 1PX 0.09089 0.05476 -0.05912 0.36645 0.21735 3 1PY 0.01544 0.06914 -0.29767 0.12179 0.11577 4 1PZ 0.01193 -0.00338 0.00035 -0.00316 -0.00150 5 2 H 1S -0.13468 -0.01892 0.11636 -0.12229 0.10828 6 3 C 1S -0.20154 -0.09232 0.18614 0.28376 0.18883 7 1PX 0.39638 0.16490 -0.29827 0.17956 0.25784 8 1PY -0.15213 0.01292 0.11113 0.26858 0.17009 9 1PZ -0.01075 0.00611 0.00239 -0.00110 -0.00203 10 4 H 1S 0.02177 0.13992 -0.06649 0.03588 0.00549 11 5 C 1S 0.00954 0.01214 0.20055 -0.18490 0.28998 12 1PX 0.09068 -0.05522 0.05892 0.36640 -0.21739 13 1PY -0.01715 0.06924 -0.29765 -0.12183 0.11582 14 1PZ -0.01187 -0.00329 0.00041 0.00317 -0.00151 15 6 H 1S -0.13457 0.01955 -0.11619 -0.12235 -0.10828 16 7 C 1S -0.20101 0.09319 -0.18601 0.28370 -0.18889 17 1PX 0.39538 -0.16669 0.29789 0.17950 -0.25781 18 1PY 0.15171 0.01233 0.11098 -0.26853 0.17021 19 1PZ 0.01076 0.00598 0.00235 0.00112 -0.00204 20 8 H 1S 0.02170 -0.14004 0.06649 0.03584 -0.00552 21 9 C 1S 0.17927 0.40737 -0.12299 -0.19200 -0.21190 22 1PX 0.40235 0.12156 -0.23716 0.04235 0.23686 23 1PY -0.15874 0.47931 0.33918 0.13389 0.02845 24 1PZ 0.03646 -0.02090 -0.01699 -0.01072 0.00158 25 10 C 1S 0.17695 -0.40809 0.12288 -0.19200 0.21199 26 1PX 0.40148 -0.12338 0.23677 0.04233 -0.23685 27 1PY 0.16073 0.47858 0.33896 -0.13370 0.02855 28 1PZ -0.03638 -0.02050 -0.01676 0.01068 0.00154 29 11 C 1S 0.03706 -0.04527 0.04649 0.11121 0.13760 30 1PX 0.10081 -0.01349 0.04083 0.15052 0.26001 31 1PY 0.03484 0.02062 0.06601 0.13149 0.13554 32 1PZ -0.06774 0.05578 0.06057 0.03016 -0.01522 33 12 H 1S -0.03656 0.13696 0.08081 0.06465 0.02201 34 13 C 1S 0.03740 0.04507 -0.04655 0.11119 -0.13768 35 1PX 0.10127 0.01322 -0.04069 0.15033 -0.26009 36 1PY -0.03440 0.02127 0.06655 -0.13165 0.13551 37 1PZ 0.06743 0.05487 0.05993 -0.02987 -0.01510 38 14 H 1S 0.11590 0.01510 0.09508 -0.03899 -0.07019 39 15 H 1S 0.11575 -0.01549 -0.09503 -0.03893 0.07020 40 16 H 1S -0.03736 -0.13698 -0.08096 0.06466 -0.02194 31 32 33 34 35 V V V V V Eigenvalues -- 0.20110 0.21145 0.21750 0.22311 0.22670 1 1 C 1S -0.06586 0.26137 -0.17936 0.11673 -0.16071 2 1PX -0.25081 -0.07251 -0.03599 0.37382 -0.02890 3 1PY 0.02938 -0.12349 0.09818 -0.00122 0.12876 4 1PZ -0.00084 0.00167 -0.00092 -0.00041 0.00066 5 2 H 1S 0.27993 -0.19719 0.19132 -0.36470 0.18392 6 3 C 1S -0.15866 -0.14187 -0.16039 0.26455 0.16786 7 1PX -0.10643 -0.17971 0.13291 0.05536 0.06936 8 1PY 0.02738 -0.17358 0.32470 -0.10242 -0.04976 9 1PZ 0.00031 0.00219 -0.00475 0.00273 -0.00589 10 4 H 1S 0.15164 -0.05003 0.41269 -0.27671 -0.16159 11 5 C 1S -0.06577 -0.26144 -0.17935 -0.11650 -0.16067 12 1PX -0.25087 0.07240 -0.03612 -0.37367 -0.02900 13 1PY -0.02927 -0.12354 -0.09803 -0.00100 -0.12883 14 1PZ 0.00083 0.00167 0.00092 -0.00043 -0.00065 15 6 H 1S 0.27987 0.19733 0.19135 0.36437 0.18398 16 7 C 1S -0.15875 0.14181 -0.16061 -0.26452 0.16798 17 1PX -0.10653 0.17968 0.13276 -0.05557 0.06929 18 1PY -0.02733 -0.17365 -0.32489 -0.10244 0.04995 19 1PZ -0.00032 0.00220 0.00475 0.00271 0.00585 20 8 H 1S 0.15166 0.05014 0.41299 0.27670 -0.16181 21 9 C 1S -0.23367 -0.17186 0.12245 0.02390 -0.00168 22 1PX 0.22262 0.27584 -0.08049 -0.08069 -0.07563 23 1PY 0.16067 0.13161 -0.11828 0.02595 0.03905 24 1PZ -0.00360 -0.00005 0.00509 -0.00821 0.03351 25 10 C 1S -0.23376 0.17180 0.12239 -0.02399 -0.00161 26 1PX 0.22266 -0.27574 -0.08042 0.08056 -0.07562 27 1PY -0.16066 0.13160 0.11826 0.02583 -0.03946 28 1PZ 0.00360 -0.00010 -0.00507 -0.00810 -0.03328 29 11 C 1S 0.10444 0.06045 0.00702 0.01056 -0.03981 30 1PX 0.31471 0.30260 -0.16860 -0.11188 0.18253 31 1PY 0.18492 0.18192 -0.11931 0.05742 -0.32093 32 1PZ 0.00064 -0.00944 -0.01345 0.05308 -0.14635 33 12 H 1S 0.09866 0.12186 -0.12938 0.06859 -0.29040 34 13 C 1S 0.10442 -0.06035 0.00705 -0.01082 -0.03956 35 1PX 0.31476 -0.30252 -0.16846 0.11228 0.18293 36 1PY -0.18507 0.18192 0.11941 0.05769 0.32156 37 1PZ -0.00063 -0.00938 0.01333 0.05258 0.14483 38 14 H 1S 0.09664 -0.14508 -0.07643 0.14994 0.33027 39 15 H 1S 0.09658 0.14509 -0.07650 -0.14955 0.33034 40 16 H 1S 0.09873 -0.12191 -0.12943 -0.06849 -0.29065 36 37 38 39 40 V V V V V Eigenvalues -- 0.22812 0.22851 0.23330 0.23358 0.24289 1 1 C 1S 0.19844 0.04753 -0.14301 -0.02813 -0.02636 2 1PX 0.11304 0.22416 -0.02818 -0.03601 0.08616 3 1PY -0.16765 -0.21770 0.11210 -0.02696 -0.00425 4 1PZ 0.00267 0.00282 -0.00304 -0.00095 -0.00035 5 2 H 1S -0.28319 -0.28714 0.15681 0.03252 -0.04129 6 3 C 1S -0.13087 -0.14045 0.06849 -0.10473 0.07169 7 1PX -0.14269 -0.04372 0.12265 0.02771 0.00556 8 1PY 0.17894 0.33796 -0.00251 0.08655 0.07666 9 1PZ -0.00473 -0.00527 0.00369 0.00429 -0.00081 10 4 H 1S 0.24324 0.38759 -0.06171 0.13359 0.00334 11 5 C 1S 0.19864 -0.04680 -0.14379 0.02475 0.02633 12 1PX 0.11419 -0.22379 -0.02898 0.03544 -0.08617 13 1PY 0.16848 -0.21703 -0.11141 -0.02957 -0.00425 14 1PZ -0.00267 0.00280 0.00305 -0.00085 -0.00035 15 6 H 1S -0.28451 0.28611 0.15760 -0.02891 0.04131 16 7 C 1S -0.13125 0.13981 0.06589 0.10621 -0.07175 17 1PX -0.14280 0.04327 0.12343 -0.02479 -0.00551 18 1PY -0.18025 0.33716 0.00017 0.08621 0.07660 19 1PZ 0.00472 -0.00523 -0.00376 0.00412 -0.00080 20 8 H 1S 0.24460 -0.38645 -0.05831 -0.13462 -0.00324 21 9 C 1S -0.03805 -0.05970 0.11702 -0.04968 0.03648 22 1PX -0.08574 -0.03741 -0.10288 0.03551 -0.20782 23 1PY 0.02459 -0.02889 -0.11772 -0.20281 -0.06456 24 1PZ 0.01706 0.00542 -0.01006 -0.02266 0.00648 25 10 C 1S -0.03829 0.05960 0.11573 0.05261 -0.03636 26 1PX -0.08604 0.03715 -0.10213 -0.03840 0.20770 27 1PY -0.02423 -0.02892 0.12317 -0.19977 -0.06443 28 1PZ -0.01693 0.00530 0.01053 -0.02201 0.00639 29 11 C 1S -0.20429 0.06223 -0.39262 -0.10695 -0.41303 30 1PX 0.18605 0.00335 -0.01130 -0.15747 0.13269 31 1PY -0.09813 -0.07631 0.13402 0.36261 -0.03105 32 1PZ -0.06853 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0.00229 33 12 H 1S 0.00437 -0.00583 -0.00063 0.00370 -0.00379 34 13 C 1S 0.00370 -0.00106 0.00095 -0.00125 0.00439 35 1PX 0.00683 -0.00195 0.00407 0.00578 0.00436 36 1PY -0.00433 0.00040 -0.00294 0.00491 -0.00376 37 1PZ -0.00139 0.00354 0.00124 -0.00980 0.00311 38 14 H 1S -0.00212 0.00022 -0.00367 -0.00249 0.00086 39 15 H 1S -0.00620 0.01044 0.00385 -0.00399 0.01127 40 16 H 1S -0.00147 0.00134 0.00134 0.00161 -0.00068 6 7 8 9 10 6 3 C 1S 1.12679 7 1PX -0.01831 0.97563 8 1PY -0.06333 0.00518 1.06063 9 1PZ 0.00177 0.00141 0.00081 1.00951 10 4 H 1S 0.58629 -0.00134 -0.78574 0.00886 0.84980 11 5 C 1S -0.00034 -0.00714 -0.01849 -0.00017 0.04822 12 1PX 0.00611 0.00889 -0.00700 0.00139 -0.00243 13 1PY 0.00754 0.02689 0.02963 -0.00083 -0.07819 14 1PZ -0.00083 0.00061 -0.00208 0.00086 0.00279 15 6 H 1S 0.03329 0.03874 0.02748 0.00093 -0.01328 16 7 C 1S -0.01721 0.00106 -0.01193 0.00261 0.00506 17 1PX 0.00106 -0.01562 0.00175 -0.00451 -0.00095 18 1PY 0.01194 -0.00175 0.00682 -0.00390 -0.00012 19 1PZ -0.00263 0.00456 -0.00394 -0.22949 -0.00017 20 8 H 1S 0.00506 -0.00095 0.00012 0.00017 0.01232 21 9 C 1S 0.25819 -0.41655 0.23142 -0.00665 -0.02057 22 1PX 0.40280 -0.51552 0.31609 -0.00887 -0.03223 23 1PY -0.21121 0.30810 -0.08321 0.00450 0.00782 24 1PZ -0.02737 0.04096 -0.01549 0.24263 0.00243 25 10 C 1S -0.01422 0.02518 -0.02089 0.00017 0.03582 26 1PX -0.00238 0.00582 0.01005 -0.00004 -0.00106 27 1PY 0.02393 -0.04167 0.03145 -0.00135 -0.05726 28 1PZ 0.00333 -0.00491 0.00556 0.00524 -0.00522 29 11 C 1S -0.01857 0.01719 0.00271 0.00025 -0.00830 30 1PX -0.03255 0.03582 -0.02532 0.00370 -0.00361 31 1PY 0.01197 0.00759 -0.00226 -0.00287 -0.00533 32 1PZ 0.00085 -0.00728 -0.00215 0.00079 0.00052 33 12 H 1S -0.01634 0.01689 -0.01178 0.00591 0.01452 34 13 C 1S 0.01886 -0.02717 0.01675 0.00028 -0.00682 35 1PX 0.02126 -0.03052 0.01817 -0.01075 -0.00755 36 1PY -0.02120 0.02983 -0.01454 -0.01395 0.00763 37 1PZ 0.00936 -0.01395 0.00457 0.04468 0.00083 38 14 H 1S 0.00447 -0.00599 0.00448 0.00010 -0.00327 39 15 H 1S 0.05200 -0.06774 0.03073 -0.00887 0.00189 40 16 H 1S -0.00780 0.01197 -0.00812 0.00015 0.00895 11 12 13 14 15 11 5 C 1S 1.12469 12 1PX 0.06195 1.04219 13 1PY 0.01464 0.03132 0.97410 14 1PZ 0.00190 -0.00476 0.00087 0.98922 15 6 H 1S 0.58431 0.70281 0.36001 -0.00837 0.85838 16 7 C 1S 0.31154 -0.44464 0.24065 -0.01224 -0.01811 17 1PX 0.42083 -0.41634 0.31280 0.01278 -0.00889 18 1PY -0.28771 0.34484 -0.07486 0.01815 0.01642 19 1PZ 0.00336 -0.00143 0.01139 0.94103 0.00044 20 8 H 1S -0.01854 0.01725 0.00279 0.00051 -0.00932 21 9 C 1S -0.02473 0.00910 0.01782 0.00731 0.00504 22 1PX -0.01921 0.00056 0.02598 -0.00003 0.00606 23 1PY -0.00442 0.00885 -0.01718 0.01123 -0.00163 24 1PZ 0.00039 0.00128 -0.00323 -0.05056 -0.00021 25 10 C 1S -0.00176 0.02131 -0.00229 0.00003 0.05059 26 1PX -0.00247 0.02174 -0.01186 -0.00068 0.06674 27 1PY -0.00326 0.02303 0.00542 0.00081 0.03355 28 1PZ -0.00424 0.00872 -0.00154 0.01001 0.00766 29 11 C 1S 0.00370 -0.00106 -0.00095 0.00124 0.00439 30 1PX 0.00683 -0.00194 -0.00407 -0.00577 0.00436 31 1PY 0.00433 -0.00040 -0.00294 0.00496 0.00377 32 1PZ 0.00138 -0.00350 0.00125 -0.00975 -0.00307 33 12 H 1S -0.00147 0.00134 -0.00134 -0.00166 -0.00068 34 13 C 1S 0.02035 -0.02647 0.01322 -0.00109 -0.00702 35 1PX 0.02367 -0.02827 0.01831 0.03802 -0.01158 36 1PY -0.00782 0.01398 -0.00591 0.05782 0.00376 37 1PZ 0.00105 -0.00505 -0.00130 -0.20327 -0.00226 38 14 H 1S -0.00620 0.01044 -0.00385 0.00394 0.01127 39 15 H 1S -0.00212 0.00022 0.00367 0.00253 0.00085 40 16 H 1S 0.00437 -0.00583 0.00063 -0.00366 -0.00379 16 17 18 19 20 16 7 C 1S 1.12678 17 1PX -0.01830 0.97564 18 1PY 0.06333 -0.00518 1.06062 19 1PZ -0.00176 -0.00138 0.00081 1.00949 20 8 H 1S 0.58629 -0.00122 0.78574 -0.00884 0.84981 21 9 C 1S -0.01421 0.02519 0.02088 -0.00017 0.03582 22 1PX -0.00238 0.00583 -0.01005 0.00003 -0.00105 23 1PY -0.02392 0.04167 0.03143 -0.00133 0.05726 24 1PZ -0.00339 0.00501 0.00564 0.00522 0.00530 25 10 C 1S 0.25820 -0.41659 -0.23136 0.00664 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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 1PY 1.12480 37 1PZ 0.00000 1.05308 38 14 H 1S 0.00000 0.00000 0.83646 39 15 H 1S 0.00000 0.00000 0.00000 0.83644 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.83991 Gross orbital populations: 1 1 1 C 1S 1.12469 2 1PX 1.04218 3 1PY 0.97411 4 1PZ 0.98918 5 2 H 1S 0.85838 6 3 C 1S 1.12679 7 1PX 0.97563 8 1PY 1.06063 9 1PZ 1.00951 10 4 H 1S 0.84980 11 5 C 1S 1.12469 12 1PX 1.04219 13 1PY 0.97410 14 1PZ 0.98922 15 6 H 1S 0.85838 16 7 C 1S 1.12678 17 1PX 0.97564 18 1PY 1.06062 19 1PZ 1.00949 20 8 H 1S 0.84981 21 9 C 1S 1.11332 22 1PX 0.93969 23 1PY 0.93921 24 1PZ 0.94169 25 10 C 1S 1.11332 26 1PX 0.93970 27 1PY 0.93924 28 1PZ 0.94184 29 11 C 1S 1.12660 30 1PX 1.07416 31 1PY 1.12502 32 1PZ 1.05312 33 12 H 1S 0.83985 34 13 C 1S 1.12662 35 1PX 1.07411 36 1PY 1.12480 37 1PZ 1.05308 38 14 H 1S 0.83646 39 15 H 1S 0.83644 40 16 H 1S 0.83991 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.130158 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.858377 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172563 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849795 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.130197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858376 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.172523 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849810 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.933915 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.934104 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.378900 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839851 13 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.378613 0.000000 0.000000 0.000000 14 H 0.000000 0.836465 0.000000 0.000000 15 H 0.000000 0.000000 0.836445 0.000000 16 H 0.000000 0.000000 0.000000 0.839907 Mulliken charges: 1 1 C -0.130158 2 H 0.141623 3 C -0.172563 4 H 0.150205 5 C -0.130197 6 H 0.141624 7 C -0.172523 8 H 0.150190 9 C 0.066085 10 C 0.065896 11 C -0.378900 12 H 0.160149 13 C -0.378613 14 H 0.163535 15 H 0.163555 16 H 0.160093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011465 3 C -0.022358 5 C 0.011427 7 C -0.022334 9 C 0.066085 10 C 0.065896 11 C -0.055196 13 C -0.054984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5154 Y= 0.0005 Z= 0.0001 Tot= 0.5154 N-N= 1.845168467981D+02 E-N=-3.191598014467D+02 KE=-2.463772886145D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.054431 -1.052847 2 O -0.995494 -0.988055 3 O -0.973988 -0.971363 4 O -0.904224 -0.894955 5 O -0.812864 -0.816118 6 O -0.753819 -0.745439 7 O -0.710394 -0.710396 8 O -0.616825 -0.595287 9 O -0.599551 -0.565692 10 O -0.593528 -0.596569 11 O -0.531143 -0.508857 12 O -0.524142 -0.525460 13 O -0.510123 -0.466134 14 O -0.488433 -0.468894 15 O -0.468312 -0.450441 16 O -0.444209 -0.423230 17 O -0.430181 -0.425031 18 O -0.385661 -0.387131 19 O -0.384519 -0.389508 20 O -0.318212 -0.337459 21 V -0.022903 -0.291564 22 V 0.036157 -0.256840 23 V 0.036320 -0.253486 24 V 0.088292 -0.223550 25 V 0.134546 -0.203595 26 V 0.137346 -0.198884 27 V 0.141943 -0.223849 28 V 0.156873 -0.191870 29 V 0.188915 -0.175200 30 V 0.195758 -0.172885 31 V 0.201101 -0.183634 32 V 0.211446 -0.169737 33 V 0.217497 -0.210688 34 V 0.223107 -0.210655 35 V 0.226696 -0.214507 36 V 0.228118 -0.219365 37 V 0.228506 -0.204837 38 V 0.233301 -0.229626 39 V 0.233584 -0.201695 40 V 0.242886 -0.224640 Total kinetic energy from orbitals=-2.463772886145D+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 0.025905325 -0.030746045 0.032247305 2 1 0.001320710 -0.005206353 -0.008625985 3 6 0.036242094 -0.035241015 0.015693860 4 1 -0.003193466 0.005805660 0.006435813 5 6 -0.022906077 0.039281488 0.024255470 6 1 -0.002294022 0.002448854 -0.009590801 7 6 -0.034898417 0.038914221 0.008252711 8 1 0.003927345 -0.003704374 0.007492656 9 6 0.007611602 -0.003392664 -0.025896732 10 6 -0.010345953 -0.004332346 -0.024743079 11 6 0.005429136 -0.014606547 -0.025418906 12 1 -0.010537472 0.001873592 0.005232085 13 6 -0.008278557 0.006571352 -0.027950820 14 1 -0.004329900 -0.004312629 0.010170943 15 1 0.005383766 0.007042663 0.007970270 16 1 0.010963887 -0.000395859 0.004475210 ------------------------------------------------------------------- Cartesian Forces: Max 0.039281488 RMS 0.017746327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064812481 RMS 0.013563167 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 --- 0.00345 0.00781 0.00868 0.01201 0.01269 Eigenvalues --- 0.01418 0.01455 0.01686 0.02045 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 0.22407 0.24454 0.25000 Eigenvalues --- 0.25000 0.27218 0.28470 0.28829 0.29368 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.50449 0.51801 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-4.44453632D-02 EMin= 3.44526614D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.06341541 RMS(Int)= 0.00158955 Iteration 2 RMS(Cart)= 0.00177145 RMS(Int)= 0.00005992 Iteration 3 RMS(Cart)= 0.00000251 RMS(Int)= 0.00005987 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005987 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00601 0.00000 0.01246 0.01246 2.03447 R2 2.57269 -0.02582 0.00000 -0.03937 -0.03932 2.53337 R3 2.93254 -0.06481 0.00000 -0.17636 -0.17627 2.75627 R4 2.02201 0.00575 0.00000 0.01192 0.01192 2.03393 R5 2.89959 -0.04687 0.00000 -0.12053 -0.12057 2.77903 R6 2.02201 0.00601 0.00000 0.01246 0.01246 2.03447 R7 2.57269 -0.02582 0.00000 -0.03937 -0.03933 2.53337 R8 2.02201 0.00575 0.00000 0.01192 0.01192 2.03393 R9 2.89959 -0.04687 0.00000 -0.12051 -0.12055 2.77905 R10 2.88782 -0.03565 0.00000 -0.08949 -0.08958 2.79824 R11 2.56096 -0.01294 0.00000 -0.01916 -0.01916 2.54180 R12 2.56096 -0.01300 0.00000 -0.01924 -0.01924 2.54171 R13 2.02201 0.00403 0.00000 0.00835 0.00835 2.03035 R14 2.02201 0.00444 0.00000 0.00919 0.00919 2.03120 R15 2.02201 0.00444 0.00000 0.00920 0.00920 2.03121 R16 2.02201 0.00403 0.00000 0.00835 0.00835 2.03035 A1 2.07992 0.00921 0.00000 0.03918 0.03911 2.11903 A2 2.07992 -0.00728 0.00000 -0.03053 -0.03060 2.04933 A3 2.12334 -0.00193 0.00000 -0.00865 -0.00851 2.11482 A4 2.09363 0.00435 0.00000 0.02147 0.02146 2.11509 A5 2.09592 0.00591 0.00000 0.01882 0.01882 2.11473 A6 2.09363 -0.01026 0.00000 -0.04029 -0.04030 2.05333 A7 2.07992 -0.00728 0.00000 -0.03053 -0.03060 2.04933 A8 2.12334 -0.00193 0.00000 -0.00865 -0.00852 2.11482 A9 2.07992 0.00921 0.00000 0.03918 0.03911 2.11904 A10 2.09363 0.00435 0.00000 0.02146 0.02144 2.11508 A11 2.09592 0.00591 0.00000 0.01882 0.01882 2.11474 A12 2.09363 -0.01026 0.00000 -0.04028 -0.04029 2.05334 A13 2.06393 -0.00398 0.00000 -0.01017 -0.01031 2.05362 A14 2.10963 -0.00353 0.00000 -0.01111 -0.01105 2.09857 A15 2.10963 0.00751 0.00000 0.02128 0.02134 2.13097 A16 2.06393 -0.00398 0.00000 -0.01018 -0.01032 2.05361 A17 2.10963 -0.00353 0.00000 -0.01110 -0.01104 2.09858 A18 2.10963 0.00751 0.00000 0.02128 0.02134 2.13097 A19 2.09440 0.00392 0.00000 0.01655 0.01654 2.11093 A20 2.09440 0.00580 0.00000 0.02451 0.02449 2.11889 A21 2.09440 -0.00972 0.00000 -0.04106 -0.04107 2.05332 A22 2.09440 0.00581 0.00000 0.02453 0.02452 2.11891 A23 2.09440 0.00392 0.00000 0.01655 0.01654 2.11093 A24 2.09440 -0.00972 0.00000 -0.04108 -0.04110 2.05330 D1 0.00000 0.00009 0.00000 0.00123 0.00127 0.00127 D2 3.14159 -0.00042 0.00000 -0.00693 -0.00706 3.13453 D3 3.14159 0.00017 0.00000 0.00278 0.00286 -3.13874 D4 0.00000 -0.00034 0.00000 -0.00539 -0.00548 -0.00548 D5 0.00000 0.00054 0.00000 0.00875 0.00870 0.00870 D6 -3.14159 0.00046 0.00000 0.00726 0.00722 -3.13437 D7 -3.14159 0.00046 0.00000 0.00721 0.00717 -3.13442 D8 0.00000 0.00038 0.00000 0.00571 0.00570 0.00570 D9 0.00000 0.00028 0.00000 0.00507 0.00505 0.00506 D10 -3.14159 0.00074 0.00000 0.01231 0.01222 -3.12938 D11 3.14159 -0.00023 0.00000 -0.00309 -0.00299 3.13860 D12 0.00000 0.00022 0.00000 0.00415 0.00417 0.00417 D13 3.14159 0.00017 0.00000 0.00274 0.00282 -3.13877 D14 0.00000 -0.00033 0.00000 -0.00528 -0.00537 -0.00537 D15 0.00000 0.00009 0.00000 0.00125 0.00128 0.00128 D16 3.14159 -0.00041 0.00000 -0.00677 -0.00690 3.13469 D17 0.00000 0.00027 0.00000 0.00496 0.00495 0.00495 D18 -3.14159 0.00073 0.00000 0.01227 0.01218 -3.12942 D19 3.14159 -0.00023 0.00000 -0.00306 -0.00296 3.13863 D20 0.00000 0.00023 0.00000 0.00425 0.00427 0.00427 D21 0.00000 -0.00024 0.00000 -0.00463 -0.00456 -0.00456 D22 3.14159 -0.00069 0.00000 -0.01195 -0.01193 3.12966 D23 -3.14159 -0.00069 0.00000 -0.01188 -0.01186 3.12973 D24 0.00000 -0.00115 0.00000 -0.01919 -0.01923 -0.01923 D25 -0.40005 0.00761 0.00000 0.09138 0.09135 -0.30870 D26 2.74154 0.00675 0.00000 0.08091 0.08088 2.82242 D27 2.74154 0.00808 0.00000 0.09881 0.09884 2.84038 D28 -0.40005 0.00721 0.00000 0.08834 0.08837 -0.31168 D29 2.74599 0.00667 0.00000 0.07992 0.07989 2.82588 D30 -0.39560 0.00753 0.00000 0.09040 0.09038 -0.30523 D31 -0.39560 0.00714 0.00000 0.08742 0.08745 -0.30816 D32 2.74599 0.00800 0.00000 0.09791 0.09793 2.84392 Item Value Threshold Converged? Maximum Force 0.064812 0.000450 NO RMS Force 0.013563 0.000300 NO Maximum Displacement 0.147093 0.001800 NO RMS Displacement 0.063827 0.001200 NO Predicted change in Energy=-2.525743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.829856 -1.137759 0.010018 2 1 0 -6.165199 -0.877499 -0.979357 3 6 0 -6.161703 -0.397722 1.077462 4 1 0 -6.775871 0.480497 0.977625 5 6 0 -5.000468 -2.329799 0.146163 6 1 0 -4.765190 -2.875231 -0.751724 7 6 0 -4.548557 -2.727575 1.343976 8 1 0 -3.934385 -3.605725 1.444392 9 6 0 -5.707902 -0.763185 2.427705 10 6 0 -4.866140 -1.973549 2.565972 11 6 0 -6.063552 -0.015129 3.487477 12 1 0 -6.429612 0.986761 3.358690 13 6 0 -4.391280 -2.381621 3.756373 14 1 0 -4.358262 -1.720005 4.602846 15 1 0 -6.001625 -0.398532 4.489726 16 1 0 -4.021898 -3.381588 3.890518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076594 0.000000 3 C 1.340602 2.112038 0.000000 4 H 2.109493 2.459034 1.076307 0.000000 5 C 1.458553 2.175448 2.438997 3.426535 0.000000 6 H 2.175447 2.450057 3.381452 4.277194 1.076594 7 C 2.438993 3.381449 2.846311 3.922609 1.340599 8 H 3.426528 4.277186 3.922610 4.998912 2.109483 9 C 2.449569 3.439515 1.470597 2.188615 2.856602 10 C 2.856605 3.931697 2.525347 3.491742 2.449578 11 C 3.661644 4.550454 2.442168 2.655637 4.201455 12 H 4.010848 4.729063 2.681897 2.458795 4.833462 13 C 4.201413 5.276014 3.774496 4.647519 3.661614 14 H 4.857846 5.927548 4.174825 4.881523 4.543820 15 H 4.543539 5.492453 3.416018 3.702298 4.857844 16 H 4.833400 5.880467 4.625528 5.566418 4.010493 6 7 8 9 10 6 H 0.000000 7 C 2.112036 0.000000 8 H 2.459022 1.076307 0.000000 9 C 3.931694 2.525347 3.491747 0.000000 10 C 3.439525 1.470608 2.188631 1.480764 0.000000 11 C 5.276055 3.774542 4.647572 1.345062 2.473535 12 H 5.880543 4.625336 5.566114 2.109481 3.440390 13 C 4.550429 2.442146 2.655643 2.473497 1.345017 14 H 5.492864 3.416378 3.702896 2.732813 2.114493 15 H 5.927530 4.175115 4.881969 2.114516 2.733283 16 H 4.728562 2.681413 2.457931 3.440707 2.109441 11 12 13 14 15 11 C 0.000000 12 H 1.074416 0.000000 13 C 2.910169 3.957139 0.000000 14 H 2.656814 3.628360 1.074868 0.000000 15 H 1.074866 1.838873 2.657754 2.111806 0.000000 16 H 3.957757 5.016214 1.074417 1.838861 3.630013 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 1.836440 -0.729396 0.004478 2 1 0 2.792056 -1.225179 0.011715 3 6 0 0.689330 -1.423192 0.005376 4 1 0 0.688951 -2.499460 0.014550 5 6 0 1.836552 0.729130 -0.004394 6 1 0 2.792244 1.224767 -0.011500 7 6 0 0.689550 1.423098 -0.005398 8 1 0 0.689347 2.499367 -0.014540 9 6 0 -0.613105 -0.740319 0.004346 10 6 0 -0.613000 0.740420 -0.004348 11 6 0 -1.752592 -1.454834 0.019469 12 1 0 -1.755806 -2.495475 -0.247786 13 6 0 -1.752346 1.455074 -0.019532 14 1 0 -2.688627 1.010470 -0.304220 15 1 0 -2.688256 -1.010891 0.307192 16 1 0 -1.754883 2.496514 0.244604 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2419406 2.3747150 1.3730745 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 187.2165710950 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000258 0.000003 0.000002 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) = 0.959945878853E-01 A.U. after 12 cycles NFock= 11 Conv=0.85D-08 -V/T= 1.0039 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 0.002725490 -0.005526751 -0.003653927 2 1 -0.002042213 0.000517668 -0.006894871 3 6 0.007081128 0.001223375 0.005026862 4 1 -0.003834815 0.006114986 0.001180881 5 6 -0.003173354 0.004247742 -0.004818460 6 1 0.001322840 -0.002560280 -0.006608417 7 6 -0.006451926 0.000458398 0.005854772 8 1 0.004029561 -0.005555875 0.002527410 9 6 0.004049091 0.003755518 -0.002225128 10 6 -0.004253699 -0.004206521 -0.000594762 11 6 -0.000167692 -0.002826376 -0.004351285 12 1 -0.007627159 0.000619468 0.004457357 13 6 -0.000323471 0.001411757 -0.004968780 14 1 -0.003682567 -0.004367155 0.006696465 15 1 0.004360244 0.006094082 0.004710891 16 1 0.007988542 0.000599963 0.003660991 ------------------------------------------------------------------- Cartesian Forces: Max 0.007988542 RMS 0.004339192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011521588 RMS 0.003945829 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= -2.20D-02 DEPred=-2.53D-02 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 3.94D-01 DXNew= 5.0454D-01 1.1813D+00 Trust test= 8.72D-01 RLast= 3.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00344 0.00790 0.00889 0.01218 0.01291 Eigenvalues --- 0.01461 0.01495 0.01718 0.02061 0.02554 Eigenvalues --- 0.02681 0.02682 0.02684 0.15177 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.22000 0.22228 0.24433 0.24919 Eigenvalues --- 0.24999 0.27383 0.28418 0.29311 0.33713 Eigenvalues --- 0.37208 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38701 0.50256 0.53375 Eigenvalues --- 0.53930 0.62678 RFO step: Lambda=-9.40237861D-03 EMin= 3.44067370D-03 Quartic linear search produced a step of 0.08960. Iteration 1 RMS(Cart)= 0.06576381 RMS(Int)= 0.00405847 Iteration 2 RMS(Cart)= 0.00432847 RMS(Int)= 0.00005792 Iteration 3 RMS(Cart)= 0.00001649 RMS(Int)= 0.00005578 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005578 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03447 0.00710 0.00112 0.01975 0.02086 2.05533 R2 2.53337 0.01152 -0.00352 0.02270 0.01919 2.55256 R3 2.75627 0.00036 -0.01579 0.00286 -0.01290 2.74337 R4 2.03393 0.00707 0.00107 0.01966 0.02073 2.05466 R5 2.77903 0.00318 -0.01080 0.01068 -0.00014 2.77889 R6 2.03447 0.00710 0.00112 0.01975 0.02086 2.05533 R7 2.53337 0.01152 -0.00352 0.02270 0.01919 2.55256 R8 2.03393 0.00707 0.00107 0.01966 0.02073 2.05466 R9 2.77905 0.00319 -0.01080 0.01069 -0.00012 2.77892 R10 2.79824 0.00537 -0.00803 0.01737 0.00931 2.80755 R11 2.54180 0.00687 -0.00172 0.01304 0.01132 2.55312 R12 2.54171 0.00689 -0.00172 0.01309 0.01136 2.55307 R13 2.03035 0.00264 0.00075 0.00737 0.00812 2.03847 R14 2.03120 0.00247 0.00082 0.00690 0.00772 2.03892 R15 2.03121 0.00247 0.00082 0.00690 0.00773 2.03893 R16 2.03035 0.00265 0.00075 0.00738 0.00813 2.03848 A1 2.11903 0.00213 0.00350 0.01005 0.01354 2.13258 A2 2.04933 -0.00025 -0.00274 -0.00358 -0.00633 2.04300 A3 2.11482 -0.00188 -0.00076 -0.00648 -0.00722 2.10760 A4 2.11509 0.00054 0.00192 0.00515 0.00706 2.12215 A5 2.11473 0.00274 0.00169 0.01232 0.01395 2.12869 A6 2.05333 -0.00328 -0.00361 -0.01756 -0.02118 2.03216 A7 2.04933 -0.00025 -0.00274 -0.00358 -0.00633 2.04299 A8 2.11482 -0.00188 -0.00076 -0.00648 -0.00722 2.10760 A9 2.11904 0.00213 0.00350 0.01005 0.01354 2.13258 A10 2.11508 0.00054 0.00192 0.00515 0.00706 2.12214 A11 2.11474 0.00274 0.00169 0.01233 0.01396 2.12869 A12 2.05334 -0.00328 -0.00361 -0.01756 -0.02118 2.03216 A13 2.05362 -0.00085 -0.00092 -0.00590 -0.00692 2.04670 A14 2.09857 -0.00124 -0.00099 -0.00383 -0.00479 2.09378 A15 2.13097 0.00210 0.00191 0.00968 0.01162 2.14259 A16 2.05361 -0.00086 -0.00092 -0.00592 -0.00694 2.04667 A17 2.09858 -0.00124 -0.00099 -0.00381 -0.00478 2.09381 A18 2.13097 0.00210 0.00191 0.00968 0.01163 2.14259 A19 2.11093 0.00343 0.00148 0.02112 0.02260 2.13353 A20 2.11889 0.00383 0.00219 0.02350 0.02570 2.14458 A21 2.05332 -0.00726 -0.00368 -0.04462 -0.04830 2.00502 A22 2.11891 0.00383 0.00220 0.02351 0.02571 2.14462 A23 2.11093 0.00343 0.00148 0.02115 0.02263 2.13356 A24 2.05330 -0.00726 -0.00368 -0.04465 -0.04833 2.00496 D1 0.00127 -0.00002 0.00011 -0.00098 -0.00083 0.00044 D2 3.13453 -0.00030 -0.00063 -0.01357 -0.01435 3.12018 D3 -3.13874 0.00003 0.00026 0.00173 0.00208 -3.13666 D4 -0.00548 -0.00025 -0.00049 -0.01086 -0.01144 -0.01692 D5 0.00870 0.00029 0.00078 0.01138 0.01211 0.02081 D6 -3.13437 0.00025 0.00065 0.00882 0.00940 -3.12497 D7 -3.13442 0.00025 0.00064 0.00879 0.00936 -3.12505 D8 0.00570 0.00021 0.00051 0.00623 0.00665 0.01235 D9 0.00506 0.00029 0.00045 0.01945 0.01996 0.02502 D10 -3.12938 0.00047 0.00109 0.02749 0.02860 -3.10078 D11 3.13860 0.00004 -0.00027 0.00739 0.00722 -3.13737 D12 0.00417 0.00021 0.00037 0.01543 0.01585 0.02002 D13 -3.13877 0.00003 0.00025 0.00170 0.00205 -3.13672 D14 -0.00537 -0.00025 -0.00048 -0.01074 -0.01131 -0.01668 D15 0.00128 -0.00001 0.00012 -0.00097 -0.00082 0.00047 D16 3.13469 -0.00029 -0.00062 -0.01342 -0.01418 3.12050 D17 0.00495 0.00029 0.00044 0.01934 0.01984 0.02479 D18 -3.12942 0.00046 0.00109 0.02747 0.02858 -3.10084 D19 3.13863 0.00004 -0.00027 0.00741 0.00724 -3.13731 D20 0.00427 0.00021 0.00038 0.01555 0.01598 0.02025 D21 -0.00456 -0.00029 -0.00041 -0.02285 -0.02309 -0.02765 D22 3.12966 -0.00049 -0.00107 -0.03120 -0.03217 3.09749 D23 3.12973 -0.00049 -0.00106 -0.03110 -0.03207 3.09767 D24 -0.01923 -0.00068 -0.00172 -0.03946 -0.04114 -0.06038 D25 -0.30870 0.00563 0.00819 0.14680 0.15495 -0.15374 D26 2.82242 0.00558 0.00725 0.14716 0.15437 2.97679 D27 2.84038 0.00582 0.00886 0.15527 0.16417 3.00455 D28 -0.31168 0.00577 0.00792 0.15563 0.16358 -0.14810 D29 2.82588 0.00552 0.00716 0.14550 0.15262 2.97850 D30 -0.30523 0.00557 0.00810 0.14516 0.15322 -0.15201 D31 -0.30816 0.00572 0.00784 0.15407 0.16194 -0.14621 D32 2.84392 0.00577 0.00878 0.15373 0.16254 3.00646 Item Value Threshold Converged? Maximum Force 0.011522 0.000450 NO RMS Force 0.003946 0.000300 NO Maximum Displacement 0.267058 0.001800 NO RMS Displacement 0.065881 0.001200 NO Predicted change in Energy=-6.274649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.815729 -1.134249 -0.006989 2 1 0 -6.147326 -0.874036 -1.009626 3 6 0 -6.129491 -0.384513 1.071896 4 1 0 -6.731193 0.516787 0.983667 5 6 0 -5.016117 -2.337861 0.132477 6 1 0 -4.785956 -2.887097 -0.777640 7 6 0 -4.580871 -2.741273 1.345886 8 1 0 -3.977560 -3.637879 1.465410 9 6 0 -5.700821 -0.755207 2.428829 10 6 0 -4.873000 -1.980775 2.570140 11 6 0 -6.077220 -0.001387 3.484966 12 1 0 -6.570933 0.950296 3.365941 13 6 0 -4.377821 -2.395768 3.756672 14 1 0 -4.436557 -1.802126 4.655720 15 1 0 -5.918192 -0.305464 4.507894 16 1 0 -3.882712 -3.347112 3.872620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087635 0.000000 3 C 1.350757 2.138384 0.000000 4 H 2.131994 2.499702 1.087278 0.000000 5 C 1.451727 2.174125 2.436735 3.437300 0.000000 6 H 2.174123 2.441222 3.389513 4.297974 1.087634 7 C 2.436733 3.389512 2.833304 3.920465 1.350755 8 H 3.437293 4.297967 3.920465 5.007577 2.131984 9 C 2.467810 3.469360 1.470523 2.183605 2.871732 10 C 2.871749 3.957715 2.524194 3.493938 2.467831 11 C 3.680422 4.579060 2.443854 2.636794 4.221875 12 H 4.036375 4.759540 2.690581 2.426694 4.866695 13 C 4.221866 5.307016 3.784378 4.659496 3.680429 14 H 4.908058 5.990345 4.209447 4.911892 4.591582 15 H 4.591466 5.551469 3.443396 3.709076 4.908019 16 H 4.866691 5.922914 4.655004 5.602643 4.036318 6 7 8 9 10 6 H 0.000000 7 C 2.138384 0.000000 8 H 2.499690 1.087278 0.000000 9 C 3.957698 2.524185 3.493938 0.000000 10 C 3.469384 1.470542 2.183628 1.485690 0.000000 11 C 5.307023 3.784402 4.659533 1.351054 2.490990 12 H 5.922921 4.654960 5.602584 2.131669 3.479577 13 C 4.579079 2.443868 2.636840 2.490971 1.351029 14 H 5.551634 3.443520 3.709278 2.766486 2.138233 15 H 5.990297 4.209500 4.912001 2.138231 2.766584 16 H 4.759452 2.690512 2.426562 3.479659 2.131666 11 12 13 14 15 11 C 0.000000 12 H 1.078712 0.000000 13 C 2.948702 4.019770 0.000000 14 H 2.702795 3.714150 1.078957 0.000000 15 H 1.078951 1.818532 2.703045 2.111182 0.000000 16 H 4.019952 5.094209 1.078717 1.818508 3.714616 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 1.849186 -0.725871 -0.006285 2 1 0 2.817735 -1.220669 -0.000411 3 6 0 0.688425 -1.416527 -0.019537 4 1 0 0.672550 -2.503677 -0.024522 5 6 0 1.849218 0.725801 0.006345 6 1 0 2.817793 1.220552 0.000671 7 6 0 0.688490 1.416509 0.019451 8 1 0 0.672679 2.503660 0.024493 9 6 0 -0.618560 -0.742825 -0.000721 10 6 0 -0.618548 0.742864 0.000770 11 6 0 -1.754193 -1.473962 0.032798 12 1 0 -1.752820 -2.545310 -0.093023 13 6 0 -1.754143 1.474010 -0.032830 14 1 0 -2.727371 1.037260 -0.194772 15 1 0 -2.727217 -1.037374 0.196357 16 1 0 -1.752602 2.545565 0.091259 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2151745 2.3541894 1.3600246 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 186.6593189371 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000034 0.000002 -0.000028 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) = 0.892324974151E-01 A.U. after 12 cycles NFock= 11 Conv=0.81D-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 -0.002959177 0.005112598 0.003034714 2 1 -0.000519574 0.000927103 -0.000308751 3 6 0.002708951 -0.001798317 -0.004218827 4 1 -0.000334845 0.001191820 -0.000462757 5 6 0.003335227 -0.004035993 0.004083895 6 1 0.000502015 -0.000983387 -0.000074274 7 6 -0.003148056 0.000526424 -0.004251701 8 1 0.000306594 -0.001277575 -0.000121839 9 6 0.000386569 0.004488349 0.006277223 10 6 0.000315697 -0.002439916 0.007300135 11 6 0.002219752 -0.006067437 -0.007681607 12 1 -0.002768903 -0.001114670 0.002026688 13 6 -0.003089159 0.003560433 -0.008837025 14 1 -0.002094237 -0.002700534 0.001497516 15 1 0.002229693 0.003002884 0.000416925 16 1 0.002909452 0.001608217 0.001319686 ------------------------------------------------------------------- Cartesian Forces: Max 0.008837025 RMS 0.003306451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006894600 RMS 0.001824290 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -6.76D-03 DEPred=-6.27D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.71D-01 DXNew= 8.4853D-01 1.4133D+00 Trust test= 1.08D+00 RLast= 4.71D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00346 0.00794 0.00907 0.01228 0.01299 Eigenvalues --- 0.01474 0.01513 0.01723 0.01926 0.02066 Eigenvalues --- 0.02681 0.02682 0.02692 0.14648 0.15997 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16002 Eigenvalues --- 0.16359 0.21999 0.22307 0.24419 0.24997 Eigenvalues --- 0.25060 0.27841 0.28411 0.29409 0.34940 Eigenvalues --- 0.37185 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37882 0.50226 0.53360 Eigenvalues --- 0.53930 0.70154 RFO step: Lambda=-2.27840695D-03 EMin= 3.45624360D-03 Quartic linear search produced a step of 0.52218. Iteration 1 RMS(Cart)= 0.06204636 RMS(Int)= 0.00391363 Iteration 2 RMS(Cart)= 0.00412079 RMS(Int)= 0.00005329 Iteration 3 RMS(Cart)= 0.00001574 RMS(Int)= 0.00005120 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005120 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05533 0.00066 0.01089 -0.00360 0.00730 2.06263 R2 2.55256 -0.00389 0.01002 -0.01821 -0.00818 2.54438 R3 2.74337 0.00480 -0.00674 0.02554 0.01883 2.76220 R4 2.05466 0.00121 0.01083 -0.00139 0.00943 2.06409 R5 2.77889 0.00130 -0.00007 0.00406 0.00397 2.78286 R6 2.05533 0.00066 0.01089 -0.00360 0.00730 2.06263 R7 2.55256 -0.00388 0.01002 -0.01821 -0.00818 2.54438 R8 2.05466 0.00121 0.01083 -0.00139 0.00943 2.06409 R9 2.77892 0.00129 -0.00006 0.00400 0.00392 2.78285 R10 2.80755 -0.00051 0.00486 -0.00721 -0.00238 2.80517 R11 2.55312 -0.00689 0.00591 -0.02312 -0.01721 2.53591 R12 2.55307 -0.00688 0.00593 -0.02309 -0.01716 2.53591 R13 2.03847 0.00006 0.00424 -0.00210 0.00214 2.04061 R14 2.03892 -0.00012 0.00403 -0.00268 0.00135 2.04027 R15 2.03893 -0.00012 0.00404 -0.00269 0.00134 2.04028 R16 2.03848 0.00006 0.00424 -0.00211 0.00213 2.04061 A1 2.13258 -0.00087 0.00707 -0.01148 -0.00439 2.12819 A2 2.04300 0.00093 -0.00331 0.01069 0.00740 2.05039 A3 2.10760 -0.00006 -0.00377 0.00081 -0.00300 2.10460 A4 2.12215 -0.00036 0.00369 -0.00513 -0.00148 2.12067 A5 2.12869 0.00008 0.00729 -0.00356 0.00356 2.13224 A6 2.03216 0.00029 -0.01106 0.00921 -0.00189 2.03027 A7 2.04299 0.00093 -0.00331 0.01069 0.00740 2.05039 A8 2.10760 -0.00006 -0.00377 0.00082 -0.00300 2.10460 A9 2.13258 -0.00087 0.00707 -0.01148 -0.00439 2.12819 A10 2.12214 -0.00036 0.00369 -0.00512 -0.00146 2.12068 A11 2.12869 0.00008 0.00729 -0.00356 0.00356 2.13225 A12 2.03216 0.00028 -0.01106 0.00918 -0.00191 2.03026 A13 2.04670 -0.00003 -0.00361 0.00260 -0.00118 2.04552 A14 2.09378 0.00062 -0.00250 0.00470 0.00223 2.09601 A15 2.14259 -0.00059 0.00607 -0.00703 -0.00093 2.14166 A16 2.04667 -0.00002 -0.00363 0.00264 -0.00116 2.04550 A17 2.09381 0.00061 -0.00249 0.00467 0.00221 2.09602 A18 2.14259 -0.00059 0.00607 -0.00703 -0.00093 2.14167 A19 2.13353 0.00156 0.01180 0.00728 0.01905 2.15258 A20 2.14458 0.00098 0.01342 0.00095 0.01433 2.15892 A21 2.00502 -0.00254 -0.02522 -0.00809 -0.03335 1.97168 A22 2.14462 0.00097 0.01342 0.00093 0.01432 2.15893 A23 2.13356 0.00156 0.01181 0.00727 0.01905 2.15260 A24 2.00496 -0.00253 -0.02524 -0.00805 -0.03332 1.97164 D1 0.00044 -0.00012 -0.00043 -0.00920 -0.00963 -0.00918 D2 3.12018 0.00006 -0.00749 0.02034 0.01276 3.13294 D3 -3.13666 -0.00015 0.00109 -0.01593 -0.01480 3.13173 D4 -0.01692 0.00003 -0.00597 0.01360 0.00759 -0.00933 D5 0.02081 -0.00014 0.00632 -0.03940 -0.03312 -0.01231 D6 -3.12497 -0.00012 0.00491 -0.03319 -0.02832 3.12989 D7 -3.12505 -0.00012 0.00489 -0.03306 -0.02820 3.12993 D8 0.01235 -0.00010 0.00347 -0.02685 -0.02341 -0.01105 D9 0.02502 0.00013 0.01042 0.01185 0.02230 0.04731 D10 -3.10078 0.00004 0.01493 -0.00680 0.00813 -3.09265 D11 -3.13737 0.00029 0.00377 0.03978 0.04359 -3.09378 D12 0.02002 0.00021 0.00828 0.02113 0.02943 0.04945 D13 -3.13672 -0.00015 0.00107 -0.01572 -0.01460 3.13186 D14 -0.01668 0.00003 -0.00591 0.01331 0.00737 -0.00932 D15 0.00047 -0.00012 -0.00043 -0.00914 -0.00956 -0.00909 D16 3.12050 0.00005 -0.00741 0.01990 0.01241 3.13291 D17 0.02479 0.00013 0.01036 0.01212 0.02251 0.04730 D18 -3.10084 0.00004 0.01492 -0.00677 0.00815 -3.09269 D19 -3.13731 0.00029 0.00378 0.03959 0.04341 -3.09390 D20 0.02025 0.00021 0.00834 0.02069 0.02905 0.04930 D21 -0.02765 -0.00019 -0.01206 -0.02421 -0.03618 -0.06383 D22 3.09749 -0.00009 -0.01680 -0.00462 -0.02138 3.07611 D23 3.09767 -0.00009 -0.01674 -0.00488 -0.02158 3.07608 D24 -0.06038 0.00001 -0.02148 0.01470 -0.00678 -0.06716 D25 -0.15374 0.00262 0.08091 0.06592 0.14683 -0.00692 D26 2.97679 0.00292 0.08061 0.08264 0.16323 3.14003 D27 3.00455 0.00252 0.08572 0.04612 0.13185 3.13640 D28 -0.14810 0.00283 0.08542 0.06283 0.14826 0.00016 D29 2.97850 0.00289 0.07970 0.08203 0.16172 3.14022 D30 -0.15201 0.00259 0.08001 0.06524 0.14524 -0.00677 D31 -0.14621 0.00280 0.08456 0.06196 0.14653 0.00032 D32 3.00646 0.00249 0.08488 0.04517 0.13006 3.13652 Item Value Threshold Converged? Maximum Force 0.006895 0.000450 NO RMS Force 0.001824 0.000300 NO Maximum Displacement 0.211047 0.001800 NO RMS Displacement 0.061998 0.001200 NO Predicted change in Energy=-2.090366D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.804759 -1.121579 -0.010551 2 1 0 -6.118257 -0.839358 -1.017245 3 6 0 -6.114021 -0.375894 1.067031 4 1 0 -6.686389 0.549872 0.975348 5 6 0 -5.027169 -2.350814 0.133962 6 1 0 -4.814893 -2.921882 -0.771677 7 6 0 -4.596707 -2.750727 1.345425 8 1 0 -4.022392 -3.671170 1.471906 9 6 0 -5.702891 -0.757384 2.428671 10 6 0 -4.870959 -1.978735 2.569115 11 6 0 -6.081638 -0.013241 3.479204 12 1 0 -6.682614 0.879297 3.388302 13 6 0 -4.374249 -2.386256 3.747262 14 1 0 -4.537535 -1.865158 4.678647 15 1 0 -5.815096 -0.239465 4.500700 16 1 0 -3.771929 -3.275170 3.861762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.091495 0.000000 3 C 1.346430 2.135187 0.000000 4 H 2.131435 2.494627 1.092270 0.000000 5 C 1.461694 2.190947 2.439708 3.446000 0.000000 6 H 2.190945 2.469001 3.398623 4.313661 1.091495 7 C 2.439710 3.398625 2.831886 3.923988 1.346429 8 H 3.446002 4.313662 3.923988 5.016039 2.131434 9 C 2.468364 3.471827 1.472626 2.188227 2.874248 10 C 2.874261 3.964330 2.523997 3.497103 2.468363 11 C 3.671985 4.571856 2.439497 2.636687 4.215068 12 H 4.040586 4.762470 2.699463 2.435341 4.874920 13 C 4.215084 5.304242 3.775182 4.652993 3.671988 14 H 4.913995 5.999511 4.212717 4.915727 4.596712 15 H 4.596697 5.558732 3.449356 3.716223 4.913962 16 H 4.874953 5.936594 4.658511 5.608602 4.040613 6 7 8 9 10 6 H 0.000000 7 C 2.135185 0.000000 8 H 2.494625 1.092268 0.000000 9 C 3.964317 2.523981 3.497088 0.000000 10 C 3.471824 1.472618 2.188212 1.484430 0.000000 11 C 5.304227 3.775164 4.652976 1.341946 2.481365 12 H 5.936562 4.658480 5.608574 2.135293 3.481595 13 C 4.571856 2.439498 2.636675 2.481370 1.341948 14 H 5.558742 3.449363 3.716213 2.765431 2.138737 15 H 5.999477 4.212680 4.915688 2.138723 2.765407 16 H 4.762493 2.699491 2.435356 3.481610 2.135310 11 12 13 14 15 11 C 0.000000 12 H 1.079842 0.000000 13 C 2.935682 4.015126 0.000000 14 H 2.693049 3.714618 1.079668 0.000000 15 H 1.079664 1.800457 2.693032 2.075261 0.000000 16 H 4.015132 5.094688 1.079846 1.800441 3.714604 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 1.848116 -0.730520 -0.020948 2 1 0 2.816461 -1.233763 -0.041358 3 6 0 0.689036 -1.415523 -0.034210 4 1 0 0.671427 -2.506903 -0.074615 5 6 0 1.848088 0.730573 0.020975 6 1 0 2.816414 1.233851 0.041373 7 6 0 0.688985 1.415537 0.034206 8 1 0 0.671338 2.506919 0.074488 9 6 0 -0.620094 -0.742212 0.003970 10 6 0 -0.620121 0.742197 -0.003987 11 6 0 -1.748603 -1.467152 0.045778 12 1 0 -1.760532 -2.546928 0.047280 13 6 0 -1.748656 1.467102 -0.045774 14 1 0 -2.737514 1.034776 -0.076379 15 1 0 -2.737460 -1.034843 0.076542 16 1 0 -1.760639 2.546881 -0.047387 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2216909 2.3581609 1.3624358 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 186.7121382540 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 0.000000 -0.000017 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) = 0.873447017401E-01 A.U. after 12 cycles NFock= 11 Conv=0.59D-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 0.001166665 -0.001574908 -0.001146609 2 1 0.000738611 -0.000680245 0.001352924 3 6 -0.000593777 0.001035074 -0.000890105 4 1 0.000296893 -0.001101992 0.000064665 5 6 -0.001304171 0.001185223 -0.001434630 6 1 -0.000606380 0.001059238 0.001161268 7 6 0.000527145 -0.001257700 -0.000605331 8 1 -0.000309183 0.001072935 -0.000232797 9 6 -0.000103203 0.000685016 -0.001381894 10 6 -0.000034746 -0.001064053 -0.001116624 11 6 -0.000516349 0.001832202 0.001530671 12 1 -0.000124396 -0.000126571 0.000169267 13 6 0.000698847 -0.001309104 0.001942351 14 1 0.000211257 0.000144327 0.000211456 15 1 -0.000183105 -0.000068379 0.000267205 16 1 0.000135893 0.000168936 0.000108181 ------------------------------------------------------------------- Cartesian Forces: Max 0.001942351 RMS 0.000913974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002818139 RMS 0.000758647 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 3 4 DE= -1.89D-03 DEPred=-2.09D-03 R= 9.03D-01 TightC=F SS= 1.41D+00 RLast= 4.37D-01 DXNew= 1.4270D+00 1.3124D+00 Trust test= 9.03D-01 RLast= 4.37D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00350 0.00793 0.00919 0.01230 0.01296 Eigenvalues --- 0.01466 0.01513 0.01730 0.01949 0.02063 Eigenvalues --- 0.02681 0.02681 0.02700 0.14584 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16008 Eigenvalues --- 0.16383 0.22000 0.22304 0.24412 0.25000 Eigenvalues --- 0.25066 0.28408 0.28427 0.29618 0.34780 Eigenvalues --- 0.37161 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37240 0.38650 0.50219 0.53930 Eigenvalues --- 0.54063 0.71310 RFO step: Lambda=-1.15285615D-04 EMin= 3.49869471D-03 Quartic linear search produced a step of -0.05449. Iteration 1 RMS(Cart)= 0.00540558 RMS(Int)= 0.00001939 Iteration 2 RMS(Cart)= 0.00002635 RMS(Int)= 0.00000552 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000552 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06263 -0.00164 -0.00040 -0.00401 -0.00441 2.05822 R2 2.54438 0.00009 0.00045 -0.00111 -0.00067 2.54371 R3 2.76220 -0.00282 -0.00103 -0.00791 -0.00894 2.75326 R4 2.06409 -0.00110 -0.00051 -0.00244 -0.00296 2.06113 R5 2.78286 0.00081 -0.00022 0.00308 0.00287 2.78573 R6 2.06263 -0.00164 -0.00040 -0.00401 -0.00441 2.05822 R7 2.54438 0.00009 0.00045 -0.00111 -0.00067 2.54371 R8 2.06409 -0.00109 -0.00051 -0.00244 -0.00295 2.06113 R9 2.78285 0.00081 -0.00021 0.00309 0.00288 2.78573 R10 2.80517 0.00245 0.00013 0.00759 0.00772 2.81289 R11 2.53591 0.00268 0.00094 0.00287 0.00381 2.53972 R12 2.53591 0.00268 0.00094 0.00287 0.00380 2.53972 R13 2.04061 -0.00005 -0.00012 -0.00013 -0.00025 2.04036 R14 2.04027 0.00022 -0.00007 0.00049 0.00042 2.04069 R15 2.04028 0.00022 -0.00007 0.00049 0.00042 2.04069 R16 2.04061 -0.00005 -0.00012 -0.00014 -0.00026 2.04036 A1 2.12819 0.00011 0.00024 0.00064 0.00088 2.12907 A2 2.05039 -0.00068 -0.00040 -0.00251 -0.00292 2.04748 A3 2.10460 0.00057 0.00016 0.00188 0.00203 2.10663 A4 2.12067 -0.00013 0.00008 -0.00094 -0.00086 2.11981 A5 2.13224 0.00012 -0.00019 0.00043 0.00024 2.13248 A6 2.03027 0.00000 0.00010 0.00051 0.00062 2.03088 A7 2.05039 -0.00068 -0.00040 -0.00251 -0.00291 2.04748 A8 2.10460 0.00057 0.00016 0.00187 0.00203 2.10663 A9 2.12819 0.00012 0.00024 0.00064 0.00088 2.12907 A10 2.12068 -0.00013 0.00008 -0.00094 -0.00086 2.11981 A11 2.13225 0.00012 -0.00019 0.00042 0.00023 2.13249 A12 2.03026 0.00001 0.00010 0.00052 0.00063 2.03088 A13 2.04552 -0.00069 0.00006 -0.00220 -0.00214 2.04338 A14 2.09601 0.00011 -0.00012 0.00056 0.00043 2.09644 A15 2.14166 0.00058 0.00005 0.00163 0.00167 2.14333 A16 2.04550 -0.00069 0.00006 -0.00219 -0.00213 2.04338 A17 2.09602 0.00011 -0.00012 0.00055 0.00042 2.09644 A18 2.14167 0.00058 0.00005 0.00163 0.00167 2.14333 A19 2.15258 0.00012 -0.00104 0.00188 0.00083 2.15341 A20 2.15892 0.00006 -0.00078 0.00102 0.00023 2.15915 A21 1.97168 -0.00018 0.00182 -0.00286 -0.00106 1.97062 A22 2.15893 0.00006 -0.00078 0.00102 0.00022 2.15915 A23 2.15260 0.00012 -0.00104 0.00187 0.00082 2.15342 A24 1.97164 -0.00018 0.00182 -0.00284 -0.00104 1.97060 D1 -0.00918 0.00013 0.00052 0.00582 0.00634 -0.00284 D2 3.13294 0.00002 -0.00070 0.00267 0.00197 3.13491 D3 3.13173 0.00021 0.00081 0.01017 0.01097 -3.14048 D4 -0.00933 0.00010 -0.00041 0.00702 0.00660 -0.00273 D5 -0.01231 0.00001 0.00180 0.00025 0.00205 -0.01026 D6 3.12989 -0.00006 0.00154 -0.00383 -0.00229 3.12760 D7 3.12993 -0.00006 0.00154 -0.00391 -0.00237 3.12756 D8 -0.01105 -0.00014 0.00128 -0.00799 -0.00671 -0.01777 D9 0.04731 -0.00007 -0.00121 -0.00527 -0.00648 0.04083 D10 -3.09265 0.00004 -0.00044 0.00130 0.00085 -3.09179 D11 -3.09378 -0.00017 -0.00238 -0.00827 -0.01064 -3.10442 D12 0.04945 -0.00006 -0.00160 -0.00170 -0.00331 0.04614 D13 3.13186 0.00021 0.00080 0.01002 0.01082 -3.14051 D14 -0.00932 0.00010 -0.00040 0.00704 0.00664 -0.00267 D15 -0.00909 0.00013 0.00052 0.00575 0.00627 -0.00283 D16 3.13291 0.00002 -0.00068 0.00277 0.00209 3.13501 D17 0.04730 -0.00007 -0.00123 -0.00529 -0.00652 0.04078 D18 -3.09269 0.00004 -0.00044 0.00131 0.00086 -3.09183 D19 -3.09390 -0.00017 -0.00237 -0.00813 -0.01049 -3.10439 D20 0.04930 -0.00006 -0.00158 -0.00152 -0.00311 0.04618 D21 -0.06383 0.00007 0.00197 0.00416 0.00613 -0.05771 D22 3.07611 -0.00004 0.00116 -0.00263 -0.00147 3.07464 D23 3.07608 -0.00004 0.00118 -0.00260 -0.00142 3.07466 D24 -0.06716 -0.00016 0.00037 -0.00939 -0.00902 -0.07618 D25 -0.00692 0.00010 -0.00800 0.01067 0.00266 -0.00425 D26 3.14003 -0.00024 -0.00889 0.00021 -0.00869 3.13134 D27 3.13640 0.00022 -0.00718 0.01762 0.01044 -3.13635 D28 0.00016 -0.00012 -0.00808 0.00716 -0.00092 -0.00075 D29 3.14022 -0.00024 -0.00881 -0.00004 -0.00886 3.13136 D30 -0.00677 0.00010 -0.00791 0.01047 0.00255 -0.00421 D31 0.00032 -0.00013 -0.00798 0.00694 -0.00104 -0.00072 D32 3.13652 0.00022 -0.00709 0.01746 0.01037 -3.13629 Item Value Threshold Converged? Maximum Force 0.002818 0.000450 NO RMS Force 0.000759 0.000300 NO Maximum Displacement 0.016650 0.001800 NO RMS Displacement 0.005399 0.001200 NO Predicted change in Energy=-6.404658D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.800598 -1.121780 -0.010620 2 1 0 -6.110883 -0.842095 -1.016490 3 6 0 -6.111706 -0.374850 1.065123 4 1 0 -6.687828 0.546487 0.971003 5 6 0 -5.031260 -2.350551 0.134254 6 1 0 -4.822192 -2.918933 -0.771011 7 6 0 -4.599142 -2.752234 1.344146 8 1 0 -4.021539 -3.669300 1.466635 9 6 0 -5.701086 -0.753606 2.429319 10 6 0 -4.872639 -1.982133 2.571029 11 6 0 -6.082998 -0.007737 3.480062 12 1 0 -6.687587 0.882128 3.388488 13 6 0 -4.372738 -2.391288 3.749555 14 1 0 -4.528724 -1.867603 4.680995 15 1 0 -5.823588 -0.236234 4.503121 16 1 0 -3.766988 -3.277933 3.862255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089162 0.000000 3 C 1.346075 2.133408 0.000000 4 H 2.129290 2.492219 1.090705 0.000000 5 C 1.456965 2.182942 2.436652 3.440522 0.000000 6 H 2.182942 2.456470 3.392138 4.303993 1.089162 7 C 2.436652 3.392138 2.831548 3.922169 1.346074 8 H 3.440522 4.303993 3.922170 5.012745 2.129290 9 C 2.469566 3.471219 1.474142 2.188741 2.875103 10 C 2.875105 3.962729 2.527132 3.499844 2.469568 11 C 3.675010 4.573391 2.442852 2.639765 4.217743 12 H 4.044296 4.765434 2.703638 2.440674 4.876850 13 C 4.217742 5.304368 3.781032 4.659454 3.675011 14 H 4.917842 6.001352 4.220032 4.924794 4.599851 15 H 4.599846 5.560190 3.452834 3.719600 4.917837 16 H 4.876857 5.935428 4.663641 5.613986 4.044306 6 7 8 9 10 6 H 0.000000 7 C 2.133409 0.000000 8 H 2.492219 1.090705 0.000000 9 C 3.962728 2.527132 3.499844 0.000000 10 C 3.471221 1.474143 2.188742 1.488517 0.000000 11 C 5.304368 3.781035 4.659457 1.343964 2.487880 12 H 5.935419 4.663639 5.613985 2.137479 3.488017 13 C 4.573394 2.442853 2.639768 2.487877 1.343961 14 H 5.560197 3.452837 3.719604 2.772267 2.140876 15 H 6.001345 4.220029 4.924791 2.140873 2.772264 16 H 4.765448 2.703647 2.440688 3.488018 2.137482 11 12 13 14 15 11 C 0.000000 12 H 1.079710 0.000000 13 C 2.946002 4.025437 0.000000 14 H 2.705015 3.727235 1.079888 0.000000 15 H 1.079887 1.799899 2.705011 2.090377 0.000000 16 H 4.025439 5.104945 1.079711 1.799891 3.727231 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 1.848235 -0.728104 -0.023461 2 1 0 2.815968 -1.227427 -0.044485 3 6 0 0.690871 -1.415332 -0.035338 4 1 0 0.676508 -2.505413 -0.069303 5 6 0 1.848235 0.728105 0.023467 6 1 0 2.815967 1.227428 0.044558 7 6 0 0.690870 1.415334 0.035309 8 1 0 0.676507 2.505415 0.069300 9 6 0 -0.621154 -0.744257 0.001337 10 6 0 -0.621155 0.744258 -0.001336 11 6 0 -1.749973 -1.472295 0.045667 12 1 0 -1.760669 -2.551929 0.052746 13 6 0 -1.749976 1.472291 -0.045657 14 1 0 -2.739662 1.041866 -0.083244 15 1 0 -2.739656 -1.041867 0.083290 16 1 0 -1.760682 2.551925 -0.052789 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2139159 2.3553346 1.3601474 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 186.6416265120 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000064 0.000000 0.000008 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) = 0.873005080129E-01 A.U. after 10 cycles NFock= 9 Conv=0.55D-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 -0.000619271 0.000225106 -0.000860028 2 1 0.000140882 0.000041766 0.000117147 3 6 -0.000166983 0.000793071 0.001068531 4 1 0.000174974 -0.000262969 0.000160984 5 6 0.000529411 -0.000478705 -0.000814635 6 1 -0.000125394 -0.000001903 0.000137989 7 6 0.000284264 -0.000448884 0.001232944 8 1 -0.000160104 0.000302607 0.000093321 9 6 -0.000236823 -0.000367849 0.000156628 10 6 0.000247414 0.000396200 0.000013169 11 6 0.000019067 -0.000528877 -0.000491452 12 1 0.000207875 -0.000015197 -0.000056472 13 6 -0.000075306 0.000360310 -0.000617604 14 1 -0.000114813 -0.000007308 -0.000045994 15 1 0.000108842 -0.000007811 -0.000057142 16 1 -0.000214037 0.000000443 -0.000037388 ------------------------------------------------------------------- Cartesian Forces: Max 0.001232944 RMS 0.000404836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000964035 RMS 0.000304853 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 3 4 5 DE= -4.42D-05 DEPred=-6.40D-05 R= 6.90D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 2.2073D+00 1.2010D-01 Trust test= 6.90D-01 RLast= 4.00D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00350 0.00795 0.00921 0.01261 0.01298 Eigenvalues --- 0.01490 0.01511 0.01695 0.01981 0.02064 Eigenvalues --- 0.02681 0.02681 0.02835 0.14615 0.15973 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16090 Eigenvalues --- 0.16330 0.22000 0.22247 0.24412 0.24999 Eigenvalues --- 0.25010 0.28407 0.29135 0.33349 0.33550 Eigenvalues --- 0.36943 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37248 0.37729 0.50225 0.53930 Eigenvalues --- 0.61129 0.71975 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.98027338D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.76423 0.23577 Iteration 1 RMS(Cart)= 0.00207157 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05822 -0.00014 0.00104 -0.00165 -0.00062 2.05760 R2 2.54371 0.00083 0.00016 0.00122 0.00138 2.54509 R3 2.75326 0.00096 0.00211 -0.00024 0.00186 2.75513 R4 2.06113 -0.00033 0.00070 -0.00161 -0.00092 2.06022 R5 2.78573 -0.00055 -0.00068 -0.00061 -0.00129 2.78444 R6 2.05822 -0.00014 0.00104 -0.00165 -0.00062 2.05760 R7 2.54371 0.00083 0.00016 0.00122 0.00138 2.54509 R8 2.06113 -0.00033 0.00070 -0.00161 -0.00092 2.06022 R9 2.78573 -0.00055 -0.00068 -0.00061 -0.00129 2.78444 R10 2.81289 -0.00087 -0.00182 0.00017 -0.00165 2.81124 R11 2.53972 -0.00087 -0.00090 0.00025 -0.00064 2.53908 R12 2.53972 -0.00087 -0.00090 0.00025 -0.00064 2.53908 R13 2.04036 -0.00012 0.00006 -0.00032 -0.00026 2.04009 R14 2.04069 -0.00003 -0.00010 0.00009 -0.00001 2.04068 R15 2.04069 -0.00003 -0.00010 0.00009 -0.00001 2.04069 R16 2.04036 -0.00012 0.00006 -0.00032 -0.00026 2.04009 A1 2.12907 0.00012 -0.00021 0.00063 0.00042 2.12949 A2 2.04748 0.00015 0.00069 -0.00066 0.00003 2.04750 A3 2.10663 -0.00026 -0.00048 0.00004 -0.00044 2.10619 A4 2.11981 0.00021 0.00020 0.00067 0.00087 2.12068 A5 2.13248 -0.00014 -0.00006 -0.00039 -0.00045 2.13204 A6 2.03088 -0.00007 -0.00015 -0.00028 -0.00043 2.03046 A7 2.04748 0.00015 0.00069 -0.00066 0.00003 2.04750 A8 2.10663 -0.00026 -0.00048 0.00004 -0.00044 2.10619 A9 2.12907 0.00012 -0.00021 0.00063 0.00042 2.12949 A10 2.11981 0.00021 0.00020 0.00067 0.00087 2.12068 A11 2.13249 -0.00014 -0.00005 -0.00040 -0.00045 2.13204 A12 2.03088 -0.00007 -0.00015 -0.00028 -0.00042 2.03046 A13 2.04338 0.00041 0.00050 0.00027 0.00077 2.04414 A14 2.09644 -0.00001 -0.00010 0.00022 0.00011 2.09655 A15 2.14333 -0.00040 -0.00039 -0.00045 -0.00085 2.14248 A16 2.04338 0.00041 0.00050 0.00027 0.00077 2.04414 A17 2.09644 -0.00001 -0.00010 0.00021 0.00011 2.09655 A18 2.14333 -0.00040 -0.00039 -0.00045 -0.00085 2.14248 A19 2.15341 -0.00002 -0.00020 0.00004 -0.00015 2.15326 A20 2.15915 -0.00007 -0.00005 -0.00033 -0.00038 2.15877 A21 1.97062 0.00009 0.00025 0.00029 0.00055 1.97116 A22 2.15915 -0.00007 -0.00005 -0.00033 -0.00038 2.15877 A23 2.15342 -0.00002 -0.00019 0.00003 -0.00016 2.15326 A24 1.97060 0.00009 0.00024 0.00031 0.00055 1.97115 D1 -0.00284 0.00005 -0.00150 0.00468 0.00318 0.00034 D2 3.13491 0.00004 -0.00046 0.00300 0.00253 3.13744 D3 -3.14048 -0.00003 -0.00259 0.00180 -0.00079 -3.14127 D4 -0.00273 -0.00004 -0.00156 0.00011 -0.00144 -0.00417 D5 -0.01026 -0.00011 -0.00048 -0.00698 -0.00746 -0.01772 D6 3.12760 -0.00003 0.00054 -0.00426 -0.00372 3.12388 D7 3.12756 -0.00003 0.00056 -0.00422 -0.00366 3.12390 D8 -0.01777 0.00005 0.00158 -0.00151 0.00008 -0.01769 D9 0.04083 0.00006 0.00153 0.00252 0.00405 0.04488 D10 -3.09179 -0.00003 -0.00020 -0.00111 -0.00132 -3.09311 D11 -3.10442 0.00005 0.00251 0.00092 0.00343 -3.10099 D12 0.04614 -0.00004 0.00078 -0.00271 -0.00194 0.04421 D13 -3.14051 -0.00003 -0.00255 0.00181 -0.00074 -3.14125 D14 -0.00267 -0.00004 -0.00157 0.00008 -0.00149 -0.00416 D15 -0.00283 0.00005 -0.00148 0.00466 0.00318 0.00036 D16 3.13501 0.00004 -0.00049 0.00292 0.00243 3.13744 D17 0.04078 0.00006 0.00154 0.00256 0.00409 0.04487 D18 -3.09183 -0.00003 -0.00020 -0.00109 -0.00129 -3.09312 D19 -3.10439 0.00005 0.00247 0.00091 0.00338 -3.10101 D20 0.04618 -0.00004 0.00073 -0.00274 -0.00200 0.04418 D21 -0.05771 -0.00008 -0.00144 -0.00375 -0.00519 -0.06290 D22 3.07464 0.00001 0.00035 0.00001 0.00035 3.07500 D23 3.07466 0.00001 0.00034 0.00000 0.00033 3.07499 D24 -0.07618 0.00011 0.00213 0.00375 0.00588 -0.07030 D25 -0.00425 -0.00009 -0.00063 -0.00062 -0.00124 -0.00550 D26 3.13134 0.00013 0.00205 0.00176 0.00381 3.13515 D27 -3.13635 -0.00019 -0.00246 -0.00447 -0.00693 3.13991 D28 -0.00075 0.00003 0.00022 -0.00210 -0.00188 -0.00263 D29 3.13136 0.00013 0.00209 0.00173 0.00382 3.13517 D30 -0.00421 -0.00009 -0.00060 -0.00066 -0.00126 -0.00548 D31 -0.00072 0.00003 0.00025 -0.00213 -0.00189 -0.00261 D32 -3.13629 -0.00020 -0.00245 -0.00452 -0.00697 3.13993 Item Value Threshold Converged? Maximum Force 0.000964 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.005312 0.001800 NO RMS Displacement 0.002074 0.001200 NO Predicted change in Energy=-9.479738D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.801369 -1.121739 -0.011132 2 1 0 -6.108812 -0.840424 -1.017066 3 6 0 -6.112771 -0.375049 1.065608 4 1 0 -6.688642 0.546019 0.972964 5 6 0 -5.030566 -2.350766 0.133704 6 1 0 -4.824249 -2.920648 -0.770858 7 6 0 -4.598070 -2.751938 1.344444 8 1 0 -4.020526 -3.668283 1.468277 9 6 0 -5.702804 -0.755352 2.428833 10 6 0 -4.871010 -1.980633 2.569875 11 6 0 -6.083113 -0.009894 3.480012 12 1 0 -6.685173 0.881579 3.389054 13 6 0 -4.372655 -2.389239 3.748859 14 1 0 -4.531535 -1.865929 4.680016 15 1 0 -5.820845 -0.238149 4.502394 16 1 0 -3.769359 -3.277218 3.862878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.346805 2.134039 0.000000 4 H 2.130051 2.493722 1.090219 0.000000 5 C 1.457951 2.183580 2.437841 3.441648 0.000000 6 H 2.183580 2.457245 3.393077 4.305190 1.088837 7 C 2.437840 3.393076 2.832256 3.922374 1.346805 8 H 3.441648 4.305190 3.922374 5.012437 2.130051 9 C 2.469287 3.470778 1.473460 2.187464 2.874867 10 C 2.874867 3.962118 2.526399 3.498269 2.469288 11 C 3.674733 4.573200 2.442041 2.638370 4.217264 12 H 4.044212 4.765646 2.702806 2.439283 4.876790 13 C 4.217263 5.303500 3.779524 4.656729 3.674734 14 H 4.916621 5.999684 4.217461 4.920654 4.599244 15 H 4.599241 5.559685 3.451877 3.718180 4.916619 16 H 4.876792 5.935054 4.662498 5.611681 4.044217 6 7 8 9 10 6 H 0.000000 7 C 2.134039 0.000000 8 H 2.493722 1.090220 0.000000 9 C 3.962118 2.526399 3.498270 0.000000 10 C 3.470779 1.473461 2.187465 1.487645 0.000000 11 C 5.303501 3.779526 4.656733 1.343623 2.486234 12 H 5.935051 4.662497 5.611682 2.136965 3.486331 13 C 4.573201 2.442042 2.638371 2.486232 1.343622 14 H 5.559688 3.451880 3.718182 2.770032 2.140349 15 H 5.999682 4.217459 4.920654 2.140348 2.770030 16 H 4.765652 2.702811 2.439289 3.486331 2.136966 11 12 13 14 15 11 C 0.000000 12 H 1.079571 0.000000 13 C 2.942657 4.021872 0.000000 14 H 2.700421 3.722035 1.079884 0.000000 15 H 1.079884 1.800106 2.700418 2.084116 0.000000 16 H 4.021872 5.101184 1.079571 1.800101 3.722032 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 1.848532 -0.728603 -0.023320 2 1 0 2.815937 -1.227691 -0.047874 3 6 0 0.690234 -1.415694 -0.035071 4 1 0 0.674439 -2.505254 -0.069511 5 6 0 1.848533 0.728602 0.023327 6 1 0 2.815939 1.227688 0.047877 7 6 0 0.690236 1.415694 0.035067 8 1 0 0.674443 2.505255 0.069483 9 6 0 -0.620566 -0.743815 0.003239 10 6 0 -0.620565 0.743816 -0.003242 11 6 0 -1.749840 -1.470606 0.046119 12 1 0 -1.761515 -2.550107 0.049711 13 6 0 -1.749839 1.470605 -0.046117 14 1 0 -2.739039 1.038877 -0.081367 15 1 0 -2.739037 -1.038874 0.081394 16 1 0 -1.761519 2.550107 -0.049727 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164650 2.3556702 1.3607161 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 186.6635502188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 0.000000 0.000001 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) = 0.872913413521E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-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 -0.000071845 0.000243294 -0.000029658 2 1 0.000013029 -0.000001047 0.000072369 3 6 -0.000126108 0.000032433 -0.000009518 4 1 0.000051594 -0.000094583 0.000001704 5 6 0.000072430 -0.000242113 0.000036040 6 1 -0.000005808 0.000022392 0.000069914 7 6 0.000126286 -0.000034926 -0.000012080 8 1 -0.000053365 0.000091527 -0.000020760 9 6 0.000203012 0.000051878 0.000036406 10 6 -0.000198430 -0.000035895 0.000069399 11 6 0.000050783 -0.000036798 -0.000117568 12 1 -0.000007632 -0.000044786 0.000008332 13 6 -0.000062509 0.000000468 -0.000115480 14 1 0.000011779 0.000026707 0.000004132 15 1 -0.000010577 -0.000023416 0.000013238 16 1 0.000007360 0.000044866 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243294 RMS 0.000082980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000207221 RMS 0.000052244 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 3 4 5 6 DE= -9.17D-06 DEPred=-9.48D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 2.2073D+00 6.0714D-02 Trust test= 9.67D-01 RLast= 2.02D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00351 0.00794 0.00929 0.01298 0.01339 Eigenvalues --- 0.01512 0.01584 0.01669 0.01977 0.02064 Eigenvalues --- 0.02681 0.02681 0.03109 0.14598 0.15939 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16087 Eigenvalues --- 0.16402 0.22000 0.22058 0.24411 0.24841 Eigenvalues --- 0.25000 0.28408 0.28779 0.30185 0.33474 Eigenvalues --- 0.36971 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37235 0.37309 0.37463 0.50224 0.53930 Eigenvalues --- 0.59348 0.71881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.15012480D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89860 0.06709 0.03431 Iteration 1 RMS(Cart)= 0.00061187 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00007 0.00021 -0.00049 -0.00027 2.05733 R2 2.54509 -0.00008 -0.00012 0.00016 0.00005 2.54514 R3 2.75513 0.00021 0.00012 0.00070 0.00082 2.75595 R4 2.06022 -0.00011 0.00019 -0.00058 -0.00038 2.05983 R5 2.78444 -0.00004 0.00003 -0.00021 -0.00018 2.78425 R6 2.05760 -0.00007 0.00021 -0.00049 -0.00027 2.05733 R7 2.54509 -0.00008 -0.00012 0.00016 0.00005 2.54514 R8 2.06022 -0.00011 0.00019 -0.00058 -0.00038 2.05984 R9 2.78444 -0.00004 0.00003 -0.00022 -0.00018 2.78425 R10 2.81124 -0.00016 -0.00010 -0.00041 -0.00050 2.81074 R11 2.53908 -0.00014 -0.00007 -0.00016 -0.00022 2.53886 R12 2.53908 -0.00014 -0.00007 -0.00016 -0.00022 2.53886 R13 2.04009 -0.00003 0.00004 -0.00014 -0.00011 2.03998 R14 2.04068 0.00001 -0.00001 0.00006 0.00004 2.04073 R15 2.04069 0.00001 -0.00001 0.00006 0.00004 2.04073 R16 2.04009 -0.00003 0.00004 -0.00014 -0.00011 2.03998 A1 2.12949 -0.00001 -0.00007 0.00003 -0.00004 2.12945 A2 2.04750 0.00003 0.00010 0.00001 0.00011 2.04761 A3 2.10619 -0.00002 -0.00002 -0.00004 -0.00007 2.10613 A4 2.12068 0.00001 -0.00006 0.00015 0.00009 2.12077 A5 2.13204 -0.00004 0.00004 -0.00019 -0.00016 2.13188 A6 2.03046 0.00003 0.00002 0.00005 0.00007 2.03052 A7 2.04750 0.00003 0.00010 0.00001 0.00011 2.04761 A8 2.10619 -0.00001 -0.00002 -0.00004 -0.00007 2.10613 A9 2.12949 -0.00001 -0.00007 0.00003 -0.00004 2.12945 A10 2.12068 0.00001 -0.00006 0.00015 0.00009 2.12077 A11 2.13204 -0.00004 0.00004 -0.00019 -0.00016 2.13188 A12 2.03046 0.00003 0.00002 0.00005 0.00007 2.03052 A13 2.04414 0.00005 0.00000 0.00030 0.00029 2.04444 A14 2.09655 0.00001 -0.00003 0.00006 0.00003 2.09658 A15 2.14248 -0.00007 0.00003 -0.00037 -0.00034 2.14215 A16 2.04414 0.00005 0.00000 0.00030 0.00029 2.04444 A17 2.09655 0.00001 -0.00003 0.00006 0.00003 2.09658 A18 2.14248 -0.00007 0.00003 -0.00036 -0.00034 2.14215 A19 2.15326 0.00001 -0.00001 0.00006 0.00004 2.15330 A20 2.15877 -0.00001 0.00003 -0.00015 -0.00012 2.15865 A21 1.97116 0.00000 -0.00002 0.00009 0.00008 1.97124 A22 2.15877 -0.00002 0.00003 -0.00015 -0.00012 2.15865 A23 2.15326 0.00001 -0.00001 0.00005 0.00004 2.15330 A24 1.97115 0.00001 -0.00002 0.00010 0.00008 1.97123 D1 0.00034 0.00000 -0.00054 0.00064 0.00010 0.00045 D2 3.13744 0.00001 -0.00032 0.00105 0.00073 3.13817 D3 -3.14127 0.00001 -0.00030 0.00085 0.00055 -3.14072 D4 -0.00417 0.00002 -0.00008 0.00126 0.00118 -0.00300 D5 -0.01772 0.00001 0.00069 -0.00033 0.00036 -0.01736 D6 3.12388 0.00000 0.00046 -0.00051 -0.00005 3.12383 D7 3.12390 0.00000 0.00045 -0.00053 -0.00007 3.12382 D8 -0.01769 -0.00002 0.00022 -0.00071 -0.00048 -0.01817 D9 0.04488 -0.00003 -0.00019 -0.00225 -0.00244 0.04244 D10 -3.09311 0.00000 0.00010 -0.00016 -0.00005 -3.09316 D11 -3.10099 -0.00002 0.00002 -0.00187 -0.00185 -3.10283 D12 0.04421 0.00002 0.00031 0.00023 0.00054 0.04475 D13 -3.14125 0.00001 -0.00030 0.00082 0.00053 -3.14072 D14 -0.00416 0.00002 -0.00008 0.00125 0.00117 -0.00299 D15 0.00036 0.00000 -0.00054 0.00063 0.00010 0.00045 D16 3.13744 0.00001 -0.00032 0.00106 0.00074 3.13818 D17 0.04487 -0.00003 -0.00019 -0.00225 -0.00244 0.04243 D18 -3.09312 0.00000 0.00010 -0.00014 -0.00004 -3.09316 D19 -3.10101 -0.00002 0.00002 -0.00184 -0.00182 -3.10283 D20 0.04418 0.00002 0.00031 0.00027 0.00058 0.04476 D21 -0.06290 0.00003 0.00032 0.00261 0.00292 -0.05997 D22 3.07500 0.00000 0.00001 0.00045 0.00046 3.07546 D23 3.07499 0.00000 0.00002 0.00045 0.00047 3.07546 D24 -0.07030 -0.00004 -0.00029 -0.00171 -0.00200 -0.07230 D25 -0.00550 0.00001 0.00003 -0.00065 -0.00062 -0.00611 D26 3.13515 -0.00004 -0.00009 -0.00175 -0.00184 3.13331 D27 3.13991 0.00005 0.00034 0.00157 0.00191 -3.14137 D28 -0.00263 0.00000 0.00022 0.00047 0.00069 -0.00194 D29 3.13517 -0.00004 -0.00008 -0.00178 -0.00186 3.13331 D30 -0.00548 0.00001 0.00004 -0.00067 -0.00063 -0.00611 D31 -0.00261 0.00000 0.00023 0.00045 0.00067 -0.00194 D32 3.13993 0.00005 0.00035 0.00155 0.00190 -3.14136 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000612 0.001200 YES Predicted change in Energy=-7.189433D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.3468 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.458 -DE/DX = 0.0002 ! ! R4 R(3,4) 1.0902 -DE/DX = -0.0001 ! ! R5 R(3,9) 1.4735 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0888 -DE/DX = -0.0001 ! ! R7 R(5,7) 1.3468 -DE/DX = -0.0001 ! ! R8 R(7,8) 1.0902 -DE/DX = -0.0001 ! ! R9 R(7,10) 1.4735 -DE/DX = 0.0 ! ! R10 R(9,10) 1.4876 -DE/DX = -0.0002 ! ! R11 R(9,11) 1.3436 -DE/DX = -0.0001 ! ! R12 R(10,13) 1.3436 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.0796 -DE/DX = 0.0 ! ! R14 R(11,15) 1.0799 -DE/DX = 0.0 ! ! R15 R(13,14) 1.0799 -DE/DX = 0.0 ! ! R16 R(13,16) 1.0796 -DE/DX = 0.0 ! ! A1 A(2,1,3) 122.0109 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.3132 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.6759 -DE/DX = 0.0 ! ! A4 A(1,3,4) 121.5062 -DE/DX = 0.0 ! ! A5 A(1,3,9) 122.1567 -DE/DX = 0.0 ! ! A6 A(4,3,9) 116.3366 -DE/DX = 0.0 ! ! A7 A(1,5,6) 117.3132 -DE/DX = 0.0 ! ! A8 A(1,5,7) 120.6759 -DE/DX = 0.0 ! ! A9 A(6,5,7) 122.0109 -DE/DX = 0.0 ! ! A10 A(5,7,8) 121.5062 -DE/DX = 0.0 ! ! A11 A(5,7,10) 122.1567 -DE/DX = 0.0 ! ! A12 A(8,7,10) 116.3366 -DE/DX = 0.0 ! ! A13 A(3,9,10) 117.1209 -DE/DX = 0.0001 ! ! A14 A(3,9,11) 120.1235 -DE/DX = 0.0 ! ! A15 A(10,9,11) 122.7553 -DE/DX = -0.0001 ! ! A16 A(7,10,9) 117.1208 -DE/DX = 0.0001 ! ! A17 A(7,10,13) 120.1235 -DE/DX = 0.0 ! ! A18 A(9,10,13) 122.7553 -DE/DX = -0.0001 ! ! A19 A(9,11,12) 123.3725 -DE/DX = 0.0 ! ! A20 A(9,11,15) 123.6883 -DE/DX = 0.0 ! ! A21 A(12,11,15) 112.9392 -DE/DX = 0.0 ! ! A22 A(10,13,14) 123.6885 -DE/DX = 0.0 ! ! A23 A(10,13,16) 123.3727 -DE/DX = 0.0 ! ! A24 A(14,13,16) 112.9387 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 0.0198 -DE/DX = 0.0 ! ! D2 D(2,1,3,9) 179.7622 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -179.9816 -DE/DX = 0.0 ! ! D4 D(5,1,3,9) -0.2392 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -1.0153 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 178.9853 -DE/DX = 0.0 ! ! D7 D(3,1,5,6) 178.986 -DE/DX = 0.0 ! ! D8 D(3,1,5,7) -1.0134 -DE/DX = 0.0 ! ! D9 D(1,3,9,10) 2.5716 -DE/DX = 0.0 ! ! D10 D(1,3,9,11) -177.2221 -DE/DX = 0.0 ! ! D11 D(4,3,9,10) -177.6734 -DE/DX = 0.0 ! ! D12 D(4,3,9,11) 2.5329 -DE/DX = 0.0 ! ! D13 D(1,5,7,8) -179.9801 -DE/DX = 0.0 ! ! D14 D(1,5,7,10) -0.2385 -DE/DX = 0.0 ! ! D15 D(6,5,7,8) 0.0204 -DE/DX = 0.0 ! ! D16 D(6,5,7,10) 179.762 -DE/DX = 0.0 ! ! D17 D(5,7,10,9) 2.571 -DE/DX = 0.0 ! ! D18 D(5,7,10,13) -177.2229 -DE/DX = 0.0 ! ! D19 D(8,7,10,9) -177.6749 -DE/DX = 0.0 ! ! D20 D(8,7,10,13) 2.5313 -DE/DX = 0.0 ! ! D21 D(3,9,10,7) -3.6037 -DE/DX = 0.0 ! ! D22 D(3,9,10,13) 176.1842 -DE/DX = 0.0 ! ! D23 D(11,9,10,7) 176.1841 -DE/DX = 0.0 ! ! D24 D(11,9,10,13) -4.028 -DE/DX = 0.0 ! ! D25 D(3,9,11,12) -0.315 -DE/DX = 0.0 ! ! D26 D(3,9,11,15) 179.6307 -DE/DX = 0.0 ! ! D27 D(10,9,11,12) -180.0967 -DE/DX = 0.0 ! ! D28 D(10,9,11,15) -0.1509 -DE/DX = 0.0 ! ! D29 D(7,10,13,14) 179.6323 -DE/DX = 0.0 ! ! D30 D(7,10,13,16) -0.3137 -DE/DX = 0.0 ! ! D31 D(9,10,13,14) -0.1495 -DE/DX = 0.0 ! ! D32 D(9,10,13,16) -180.0955 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -5.801369 -1.121739 -0.011132 2 1 0 -6.108812 -0.840424 -1.017066 3 6 0 -6.112771 -0.375049 1.065608 4 1 0 -6.688642 0.546019 0.972964 5 6 0 -5.030566 -2.350766 0.133704 6 1 0 -4.824249 -2.920648 -0.770858 7 6 0 -4.598070 -2.751938 1.344444 8 1 0 -4.020526 -3.668283 1.468277 9 6 0 -5.702804 -0.755352 2.428833 10 6 0 -4.871010 -1.980633 2.569875 11 6 0 -6.083113 -0.009894 3.480012 12 1 0 -6.685173 0.881579 3.389054 13 6 0 -4.372655 -2.389239 3.748859 14 1 0 -4.531535 -1.865929 4.680016 15 1 0 -5.820845 -0.238149 4.502394 16 1 0 -3.769359 -3.277218 3.862878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.346805 2.134039 0.000000 4 H 2.130051 2.493722 1.090219 0.000000 5 C 1.457951 2.183580 2.437841 3.441648 0.000000 6 H 2.183580 2.457245 3.393077 4.305190 1.088837 7 C 2.437840 3.393076 2.832256 3.922374 1.346805 8 H 3.441648 4.305190 3.922374 5.012437 2.130051 9 C 2.469287 3.470778 1.473460 2.187464 2.874867 10 C 2.874867 3.962118 2.526399 3.498269 2.469288 11 C 3.674733 4.573200 2.442041 2.638370 4.217264 12 H 4.044212 4.765646 2.702806 2.439283 4.876790 13 C 4.217263 5.303500 3.779524 4.656729 3.674734 14 H 4.916621 5.999684 4.217461 4.920654 4.599244 15 H 4.599241 5.559685 3.451877 3.718180 4.916619 16 H 4.876792 5.935054 4.662498 5.611681 4.044217 6 7 8 9 10 6 H 0.000000 7 C 2.134039 0.000000 8 H 2.493722 1.090220 0.000000 9 C 3.962118 2.526399 3.498270 0.000000 10 C 3.470779 1.473461 2.187465 1.487645 0.000000 11 C 5.303501 3.779526 4.656733 1.343623 2.486234 12 H 5.935051 4.662497 5.611682 2.136965 3.486331 13 C 4.573201 2.442042 2.638371 2.486232 1.343622 14 H 5.559688 3.451880 3.718182 2.770032 2.140349 15 H 5.999682 4.217459 4.920654 2.140348 2.770030 16 H 4.765652 2.702811 2.439289 3.486331 2.136966 11 12 13 14 15 11 C 0.000000 12 H 1.079571 0.000000 13 C 2.942657 4.021872 0.000000 14 H 2.700421 3.722035 1.079884 0.000000 15 H 1.079884 1.800106 2.700418 2.084116 0.000000 16 H 4.021872 5.101184 1.079571 1.800101 3.722032 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 1.848532 -0.728603 -0.023320 2 1 0 2.815937 -1.227691 -0.047874 3 6 0 0.690234 -1.415694 -0.035071 4 1 0 0.674439 -2.505254 -0.069511 5 6 0 1.848533 0.728602 0.023327 6 1 0 2.815939 1.227688 0.047877 7 6 0 0.690236 1.415694 0.035067 8 1 0 0.674443 2.505255 0.069483 9 6 0 -0.620566 -0.743815 0.003239 10 6 0 -0.620565 0.743816 -0.003242 11 6 0 -1.749840 -1.470606 0.046119 12 1 0 -1.761515 -2.550107 0.049711 13 6 0 -1.749839 1.470605 -0.046117 14 1 0 -2.739039 1.038877 -0.081367 15 1 0 -2.739037 -1.038874 0.081394 16 1 0 -1.761519 2.550107 -0.049727 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164650 2.3556702 1.3607161 ********************************************************************** 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 -- -1.08629 -1.00931 -0.98681 -0.89956 -0.83288 Alpha occ. eigenvalues -- -0.76402 -0.71663 -0.62556 -0.60211 -0.58937 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50360 -0.48930 -0.48376 Alpha occ. eigenvalues -- -0.44510 -0.42337 -0.39628 -0.39478 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04230 0.09819 0.14374 Alpha virt. eigenvalues -- 0.14650 0.15762 0.17106 0.19250 0.20047 Alpha virt. eigenvalues -- 0.20137 0.21485 0.21789 0.22063 0.22223 Alpha virt. eigenvalues -- 0.22523 0.22713 0.23026 0.23123 0.24279 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08629 -1.00931 -0.98681 -0.89956 -0.83288 1 1 C 1S 0.33459 0.36947 0.17335 -0.28911 0.28436 2 1PX -0.11565 -0.02824 -0.08435 0.07226 0.19083 3 1PY 0.04681 0.06066 -0.11955 0.18972 0.12401 4 1PZ 0.00222 0.00207 -0.00223 0.00575 0.00315 5 2 H 1S 0.09879 0.14310 0.06978 -0.14215 0.19340 6 3 C 1S 0.35022 0.13684 0.37795 -0.28321 -0.21169 7 1PX -0.00331 0.17983 -0.03911 -0.19270 0.15734 8 1PY 0.11795 0.05525 0.00091 -0.01408 -0.01195 9 1PZ 0.00393 -0.00032 0.00233 0.00299 -0.00069 10 4 H 1S 0.10968 0.03172 0.17471 -0.11656 -0.08739 11 5 C 1S 0.33459 0.36947 -0.17336 0.28911 0.28436 12 1PX -0.11565 -0.02824 0.08435 -0.07226 0.19083 13 1PY -0.04681 -0.06066 -0.11955 0.18972 -0.12402 14 1PZ -0.00222 -0.00207 -0.00223 0.00575 -0.00315 15 6 H 1S 0.09879 0.14310 -0.06978 0.14215 0.19340 16 7 C 1S 0.35022 0.13684 -0.37795 0.28321 -0.21169 17 1PX -0.00331 0.17984 0.03911 0.19270 0.15734 18 1PY -0.11795 -0.05525 0.00091 -0.01408 0.01195 19 1PZ -0.00393 0.00032 0.00233 0.00299 0.00069 20 8 H 1S 0.10968 0.03172 -0.17471 0.11656 -0.08739 21 9 C 1S 0.39177 -0.30121 0.30438 0.14456 -0.16588 22 1PX 0.05137 0.18249 0.00272 -0.16517 -0.24530 23 1PY 0.04425 -0.01644 -0.20404 -0.09589 -0.06983 24 1PZ -0.00051 -0.00346 0.00123 0.00806 0.00650 25 10 C 1S 0.39177 -0.30121 -0.30438 -0.14456 -0.16588 26 1PX 0.05137 0.18249 -0.00272 0.16517 -0.24530 27 1PY -0.04425 0.01644 -0.20404 -0.09589 0.06983 28 1PZ 0.00051 0.00346 0.00123 0.00806 -0.00650 29 11 C 1S 0.18923 -0.33465 0.30717 0.34881 0.29570 30 1PX 0.08799 -0.06603 0.11064 0.03678 -0.10950 31 1PY 0.06195 -0.08581 0.00859 0.00940 -0.00970 32 1PZ -0.00319 0.00364 -0.00375 -0.00058 0.00277 33 12 H 1S 0.06300 -0.11404 0.13967 0.15516 0.14332 34 13 C 1S 0.18923 -0.33465 -0.30717 -0.34881 0.29570 35 1PX 0.08799 -0.06603 -0.11064 -0.03677 -0.10950 36 1PY -0.06195 0.08581 0.00859 0.00940 0.00970 37 1PZ 0.00319 -0.00364 -0.00375 -0.00058 -0.00277 38 14 H 1S 0.06813 -0.14955 -0.09099 -0.13858 0.19974 39 15 H 1S 0.06813 -0.14955 0.09099 0.13858 0.19974 40 16 H 1S 0.06300 -0.11404 -0.13967 -0.15516 0.14332 6 7 8 9 10 O O O O O Eigenvalues -- -0.76402 -0.71663 -0.62556 -0.60211 -0.58937 1 1 C 1S 0.09100 0.23913 0.02949 0.02944 0.18590 2 1PX 0.10726 0.08572 0.35378 0.11289 0.14386 3 1PY 0.20437 -0.14436 -0.13994 0.30605 -0.08103 4 1PZ 0.00526 -0.00582 -0.00583 0.01052 -0.00127 5 2 H 1S 0.04307 0.19635 0.26442 -0.00988 0.20784 6 3 C 1S -0.27470 -0.14262 0.00876 -0.07164 -0.17396 7 1PX -0.03779 0.28524 -0.06638 -0.28414 0.02455 8 1PY 0.20841 0.01823 -0.28333 0.09864 0.21951 9 1PZ 0.00487 -0.00178 -0.00720 0.00992 0.01196 10 4 H 1S -0.25021 -0.07867 0.18689 -0.08978 -0.24443 11 5 C 1S 0.09100 -0.23913 0.02949 0.02944 -0.18590 12 1PX 0.10726 -0.08572 0.35378 0.11289 -0.14385 13 1PY -0.20437 -0.14436 0.13994 -0.30605 -0.08103 14 1PZ -0.00526 -0.00582 0.00583 -0.01051 -0.00128 15 6 H 1S 0.04306 -0.19635 0.26442 -0.00988 -0.20784 16 7 C 1S -0.27470 0.14262 0.00876 -0.07164 0.17396 17 1PX -0.03779 -0.28524 -0.06638 -0.28414 -0.02456 18 1PY -0.20841 0.01823 0.28333 -0.09865 0.21951 19 1PZ -0.00486 -0.00178 0.00720 -0.00992 0.01196 20 8 H 1S -0.25021 0.07867 0.18689 -0.08978 0.24443 21 9 C 1S 0.22574 -0.19682 0.09982 0.02546 0.21246 22 1PX -0.03480 -0.16349 -0.13664 0.17011 -0.14824 23 1PY 0.30881 0.11178 -0.08469 -0.25931 -0.08046 24 1PZ 0.00026 0.01014 0.00006 -0.00050 0.01481 25 10 C 1S 0.22574 0.19682 0.09983 0.02546 -0.21246 26 1PX -0.03480 0.16349 -0.13665 0.17011 0.14824 27 1PY -0.30881 0.11178 0.08469 0.25931 -0.08046 28 1PZ -0.00026 0.01013 -0.00006 0.00050 0.01480 29 11 C 1S -0.17162 0.25608 -0.08920 0.03282 -0.03306 30 1PX 0.05834 -0.21592 0.25946 0.18614 0.26377 31 1PY 0.17951 -0.06746 0.09494 -0.29014 0.24923 32 1PZ -0.00249 0.01027 -0.01149 -0.00307 -0.00618 33 12 H 1S -0.18711 0.16646 -0.10444 0.19915 -0.19284 34 13 C 1S -0.17162 -0.25608 -0.08920 0.03282 0.03305 35 1PX 0.05834 0.21592 0.25947 0.18614 -0.26377 36 1PY -0.17951 -0.06746 -0.09495 0.29014 0.24923 37 1PZ 0.00249 0.01027 0.01148 0.00307 -0.00618 38 14 H 1S -0.07731 -0.21257 -0.18318 -0.17987 0.11058 39 15 H 1S -0.07731 0.21257 -0.18317 -0.17988 -0.11059 40 16 H 1S -0.18711 -0.16645 -0.10444 0.19914 0.19284 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50360 -0.48930 -0.48376 1 1 C 1S 0.02961 0.05112 -0.06354 -0.00004 0.01585 2 1PX -0.30946 -0.28007 -0.13620 0.00627 0.01273 3 1PY 0.02569 0.07350 0.01530 -0.01169 0.39494 4 1PZ 0.01150 0.00566 0.02792 0.35534 0.01248 5 2 H 1S -0.19295 -0.18421 -0.13407 0.00218 -0.12252 6 3 C 1S 0.06610 -0.02590 0.07047 -0.00441 0.07022 7 1PX 0.03319 0.20797 0.10475 0.00653 -0.19880 8 1PY 0.45409 0.05452 -0.10778 -0.01649 -0.16536 9 1PZ 0.02052 0.00442 0.02327 0.36301 -0.00397 10 4 H 1S -0.29581 -0.06031 0.10575 0.00259 0.16469 11 5 C 1S -0.02961 0.05112 0.06354 0.00004 0.01584 12 1PX 0.30946 -0.28008 0.13620 -0.00626 0.01273 13 1PY 0.02569 -0.07350 0.01529 -0.01170 -0.39494 14 1PZ 0.01150 -0.00566 0.02792 0.35534 -0.01250 15 6 H 1S 0.19294 -0.18421 0.13407 -0.00218 -0.12252 16 7 C 1S -0.06610 -0.02590 -0.07047 0.00441 0.07022 17 1PX -0.03319 0.20797 -0.10475 -0.00655 -0.19880 18 1PY 0.45409 -0.05453 -0.10777 -0.01648 0.16536 19 1PZ 0.02051 -0.00441 0.02327 0.36301 0.00395 20 8 H 1S 0.29581 -0.06032 -0.10575 -0.00258 0.16469 21 9 C 1S 0.04418 -0.05546 0.00911 -0.00846 -0.06539 22 1PX 0.17408 -0.31479 -0.14991 0.01305 0.01650 23 1PY 0.01947 -0.23709 0.04274 -0.00151 -0.17593 24 1PZ 0.00291 0.01055 0.04525 0.40882 -0.00393 25 10 C 1S -0.04419 -0.05546 -0.00911 0.00846 -0.06539 26 1PX -0.17408 -0.31479 0.14991 -0.01304 0.01650 27 1PY 0.01947 0.23709 0.04275 -0.00150 0.17592 28 1PZ 0.00290 -0.01055 0.04525 0.40882 0.00391 29 11 C 1S 0.02300 0.02326 0.03883 -0.00615 -0.02867 30 1PX -0.14686 0.33684 -0.17302 0.03648 -0.13774 31 1PY -0.02887 0.12045 0.45434 -0.04469 0.29322 32 1PZ 0.01111 -0.01311 0.03105 0.26220 0.00057 33 12 H 1S 0.02547 -0.08311 -0.30625 0.03053 -0.23281 34 13 C 1S -0.02300 0.02326 -0.03883 0.00614 -0.02867 35 1PX 0.14686 0.33683 0.17303 -0.03649 -0.13774 36 1PY -0.02888 -0.12045 0.45434 -0.04470 -0.29322 37 1PZ 0.01111 0.01311 0.03103 0.26220 -0.00058 38 14 H 1S -0.09694 -0.18693 -0.24514 0.03183 0.18446 39 15 H 1S 0.09693 -0.18694 0.24514 -0.03182 0.18446 40 16 H 1S -0.02547 -0.08311 0.30625 -0.03054 -0.23281 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42337 -0.39628 -0.39478 -0.31574 1 1 C 1S -0.02585 0.01984 0.00122 0.00040 -0.00034 2 1PX -0.29272 -0.06115 0.00001 -0.00100 -0.00142 3 1PY -0.00746 0.28036 -0.01536 -0.00620 0.01162 4 1PZ -0.01720 -0.00343 0.44398 -0.26123 -0.32255 5 2 H 1S -0.23273 -0.14902 -0.00192 0.00772 0.00055 6 3 C 1S -0.02317 -0.02989 -0.00291 0.00216 -0.00078 7 1PX 0.34180 0.11508 0.00841 -0.01201 -0.00295 8 1PY -0.04923 -0.28957 -0.00855 0.03184 0.00899 9 1PZ -0.02220 -0.03400 0.22484 -0.42836 -0.36655 10 4 H 1S 0.02507 0.24079 -0.00089 -0.01547 0.00206 11 5 C 1S 0.02585 0.01984 -0.00122 0.00040 -0.00034 12 1PX 0.29272 -0.06116 -0.00001 -0.00100 -0.00142 13 1PY -0.00747 -0.28036 -0.01535 0.00620 -0.01161 14 1PZ -0.01720 0.00345 0.44396 0.26127 0.32255 15 6 H 1S 0.23273 -0.14902 0.00192 0.00772 0.00055 16 7 C 1S 0.02317 -0.02990 0.00291 0.00216 -0.00078 17 1PX -0.34180 0.11508 -0.00841 -0.01201 -0.00296 18 1PY -0.04922 0.28957 -0.00855 -0.03183 -0.00899 19 1PZ -0.02220 0.03401 0.22480 0.42838 0.36655 20 8 H 1S -0.02507 0.24079 0.00089 -0.01547 0.00206 21 9 C 1S -0.06382 0.02316 -0.00041 -0.00210 -0.00131 22 1PX -0.29214 -0.12256 -0.01693 -0.00453 0.00546 23 1PY 0.01293 0.37112 -0.00135 -0.02338 -0.00192 24 1PZ -0.00184 -0.01814 -0.36019 -0.34917 0.23228 25 10 C 1S 0.06382 0.02316 0.00041 -0.00210 -0.00131 26 1PX 0.29214 -0.12257 0.01693 -0.00453 0.00546 27 1PY 0.01293 -0.37112 -0.00134 0.02338 0.00192 28 1PZ -0.00184 0.01815 -0.36022 0.34914 -0.23228 29 11 C 1S 0.03713 -0.02477 0.00250 0.00150 0.00267 30 1PX 0.30363 0.02249 -0.01184 -0.01113 0.01927 31 1PY -0.06851 -0.20335 0.00455 0.00518 0.00441 32 1PZ -0.02153 -0.01770 -0.34889 -0.35225 0.45495 33 12 H 1S 0.07487 0.16763 -0.00328 -0.00571 -0.00136 34 13 C 1S -0.03714 -0.02477 -0.00250 0.00150 0.00267 35 1PX -0.30363 0.02249 0.01183 -0.01112 0.01926 36 1PY -0.06851 0.20335 0.00454 -0.00517 -0.00441 37 1PZ -0.02152 0.01769 -0.34893 0.35221 -0.45495 38 14 H 1S 0.21047 -0.11583 -0.00147 0.00307 -0.00027 39 15 H 1S -0.21047 -0.11583 0.00148 0.00307 -0.00027 40 16 H 1S -0.07487 0.16763 0.00328 -0.00570 -0.00136 21 22 23 24 25 V V V V V Eigenvalues -- -0.02498 0.04201 0.04230 0.09819 0.14374 1 1 C 1S 0.00075 0.00071 0.00152 -0.00285 0.07979 2 1PX 0.00197 -0.00374 0.00233 0.00742 0.02036 3 1PY -0.01153 0.00618 -0.01601 -0.00859 0.29085 4 1PZ 0.33199 -0.25429 0.46418 0.33431 0.00693 5 2 H 1S 0.00012 -0.00231 -0.00089 -0.00248 0.07613 6 3 C 1S -0.00202 -0.00305 0.00265 -0.00270 0.06722 7 1PX -0.00186 0.00886 -0.00539 0.00601 -0.08137 8 1PY 0.01032 -0.01607 0.00981 0.00988 0.18295 9 1PZ -0.36693 0.42548 -0.24790 -0.34504 0.01232 10 4 H 1S -0.00068 -0.00233 -0.00346 0.00383 0.19860 11 5 C 1S -0.00075 -0.00071 0.00152 -0.00285 -0.07979 12 1PX -0.00197 0.00374 0.00233 0.00742 -0.02036 13 1PY -0.01152 0.00618 0.01601 0.00859 0.29085 14 1PZ 0.33199 -0.25442 -0.46410 -0.33431 0.00694 15 6 H 1S -0.00012 0.00231 -0.00088 -0.00248 -0.07614 16 7 C 1S 0.00202 0.00305 0.00265 -0.00270 -0.06722 17 1PX 0.00186 -0.00887 -0.00539 0.00601 0.08139 18 1PY 0.01031 -0.01607 -0.00980 -0.00987 0.18296 19 1PZ -0.36693 0.42555 0.24778 0.34504 0.01231 20 8 H 1S 0.00068 0.00233 -0.00346 0.00382 -0.19860 21 9 C 1S 0.00144 -0.00075 -0.00079 -0.00092 0.11723 22 1PX -0.00810 -0.01002 -0.01356 0.02268 -0.11696 23 1PY 0.00086 -0.00673 -0.00254 0.00091 0.49776 24 1PZ -0.24626 -0.37403 -0.35492 0.44353 -0.00272 25 10 C 1S -0.00144 0.00075 -0.00079 -0.00092 -0.11722 26 1PX 0.00810 0.01001 -0.01356 0.02268 0.11698 27 1PY 0.00086 -0.00673 0.00254 -0.00090 0.49777 28 1PZ -0.24626 -0.37393 0.35502 -0.44353 -0.00272 29 11 C 1S 0.00185 0.00013 -0.00059 0.00562 0.01462 30 1PX 0.01947 0.01316 0.00988 -0.00273 0.01434 31 1PY 0.00230 0.00133 0.00009 0.00294 0.10421 32 1PZ 0.44022 0.33715 0.31051 -0.26758 0.00188 33 12 H 1S 0.00041 -0.00185 0.00044 -0.00120 0.15377 34 13 C 1S -0.00185 -0.00013 -0.00059 0.00562 -0.01462 35 1PX -0.01947 -0.01315 0.00988 -0.00273 -0.01434 36 1PY 0.00231 0.00134 -0.00009 -0.00294 0.10421 37 1PZ 0.44022 0.33707 -0.31061 0.26758 0.00187 38 14 H 1S 0.00047 -0.00197 -0.00059 0.00078 0.09190 39 15 H 1S -0.00047 0.00198 -0.00059 0.00078 -0.09189 40 16 H 1S -0.00041 0.00185 0.00044 -0.00120 -0.15378 26 27 28 29 30 V V V V V Eigenvalues -- 0.14650 0.15762 0.17106 0.19250 0.20047 1 1 C 1S 0.01013 -0.18115 0.15381 -0.17668 0.34080 2 1PX 0.12790 0.03528 0.12017 0.35760 -0.15403 3 1PY 0.01624 -0.36574 0.37464 0.11154 -0.03248 4 1PZ -0.00465 -0.01242 0.01188 -0.00227 0.00005 5 2 H 1S -0.16770 -0.07686 -0.07793 -0.13066 -0.15821 6 3 C 1S -0.17184 -0.11884 -0.15478 0.27729 -0.20995 7 1PX 0.39276 0.16462 0.36010 0.15770 -0.21162 8 1PY -0.15123 -0.12404 -0.02786 0.28490 -0.10580 9 1PZ -0.00374 -0.00432 -0.00637 0.01104 -0.00214 10 4 H 1S -0.00590 -0.03611 0.13286 0.06831 0.06683 11 5 C 1S 0.01013 0.18115 -0.15381 -0.17668 -0.34078 12 1PX 0.12790 -0.03528 -0.12017 0.35759 0.15408 13 1PY -0.01625 -0.36574 0.37464 -0.11154 -0.03247 14 1PZ 0.00465 -0.01242 0.01188 0.00228 0.00005 15 6 H 1S -0.16770 0.07686 0.07793 -0.13066 0.15816 16 7 C 1S -0.17184 0.11884 0.15478 0.27728 0.20998 17 1PX 0.39276 -0.16462 -0.36010 0.15770 0.21163 18 1PY 0.15123 -0.12404 -0.02786 -0.28490 -0.10578 19 1PZ 0.00374 -0.00432 -0.00637 -0.01104 -0.00214 20 8 H 1S -0.00589 0.03611 -0.13286 0.06831 -0.06687 21 9 C 1S 0.15700 0.38203 0.19644 -0.19103 0.22513 22 1PX 0.40092 0.17127 0.25954 0.01449 -0.23251 23 1PY -0.11724 0.27369 -0.14134 0.12311 -0.07203 24 1PZ -0.02510 -0.00428 -0.00493 -0.00665 0.00750 25 10 C 1S 0.15701 -0.38203 -0.19644 -0.19102 -0.22509 26 1PX 0.40092 -0.17126 -0.25954 0.01449 0.23247 27 1PY 0.11722 0.27369 -0.14134 -0.12310 -0.07201 28 1PZ 0.02510 -0.00428 -0.00493 0.00665 0.00750 29 11 C 1S 0.05375 -0.06437 -0.03822 0.12402 -0.16841 30 1PX 0.15139 -0.03546 0.01835 0.07732 -0.26114 31 1PY 0.01315 0.01876 -0.05296 0.17281 -0.14110 32 1PZ 0.00018 -0.00001 -0.00215 -0.00115 0.01047 33 12 H 1S -0.05632 0.10997 -0.04016 0.09028 -0.00879 34 13 C 1S 0.05375 0.06437 0.03823 0.12402 0.16840 35 1PX 0.15139 0.03546 -0.01835 0.07732 0.26110 36 1PY -0.01315 0.01876 -0.05296 -0.17281 -0.14108 37 1PZ -0.00018 -0.00001 -0.00214 0.00115 0.01047 38 14 H 1S 0.13966 -0.01153 -0.10519 -0.11139 0.05391 39 15 H 1S 0.13966 0.01153 0.10519 -0.11139 -0.05392 40 16 H 1S -0.05631 -0.10997 0.04016 0.09028 0.00878 31 32 33 34 35 V V V V V Eigenvalues -- 0.20137 0.21485 0.21789 0.22063 0.22223 1 1 C 1S -0.12886 -0.30601 -0.08660 -0.07666 0.08862 2 1PX -0.24432 -0.04499 0.06994 0.02693 0.25950 3 1PY 0.06899 0.11273 0.03233 0.07196 0.10117 4 1PZ 0.00415 0.00420 0.00091 0.00181 0.00161 5 2 H 1S 0.33567 0.30973 0.01480 0.06354 -0.21650 6 3 C 1S -0.18046 0.12862 -0.10287 0.24067 0.24905 7 1PX -0.04030 0.18367 0.09834 -0.02912 0.07280 8 1PY 0.10625 0.07627 0.31652 -0.10044 -0.15816 9 1PZ 0.00631 0.00014 0.00798 -0.00251 -0.00585 10 4 H 1S 0.24108 -0.02355 0.36146 -0.25893 -0.31119 11 5 C 1S -0.12892 0.30600 -0.08661 -0.07667 -0.08860 12 1PX -0.24430 0.04499 0.06993 0.02692 -0.25950 13 1PY -0.06900 0.11273 -0.03233 -0.07196 0.10118 14 1PZ -0.00415 0.00419 -0.00091 -0.00181 0.00161 15 6 H 1S 0.33570 -0.30973 0.01482 0.06355 0.21649 16 7 C 1S -0.18042 -0.12863 -0.10288 0.24065 -0.24906 17 1PX -0.04026 -0.18366 0.09834 -0.02913 -0.07280 18 1PY -0.10627 0.07625 -0.31653 0.10043 -0.15815 19 1PZ -0.00631 0.00014 -0.00797 0.00250 -0.00585 20 8 H 1S 0.24107 0.02357 0.36147 -0.25891 0.31120 21 9 C 1S -0.19083 0.19747 0.12728 -0.11890 0.00975 22 1PX 0.19725 -0.23329 -0.15654 -0.06057 -0.04694 23 1PY 0.12588 -0.12589 -0.10265 0.13544 -0.04805 24 1PZ -0.01280 0.00553 0.00461 0.00260 0.00119 25 10 C 1S -0.19087 -0.19746 0.12729 -0.11890 -0.00974 26 1PX 0.19729 0.23329 -0.15656 -0.06057 0.04696 27 1PY -0.12589 -0.12588 0.10265 -0.13545 -0.04804 28 1PZ 0.01280 0.00553 -0.00461 -0.00260 0.00119 29 11 C 1S 0.10876 -0.09424 -0.07895 -0.02089 -0.01500 30 1PX 0.25956 -0.27704 -0.04640 0.30517 -0.18274 31 1PY 0.15082 -0.15906 -0.30772 -0.23784 0.19453 32 1PZ -0.00751 0.01191 0.00317 -0.01052 0.00653 33 12 H 1S 0.05275 -0.06960 -0.24578 -0.20670 0.21070 34 13 C 1S 0.10879 0.09424 -0.07896 -0.02089 0.01501 35 1PX 0.25960 0.27704 -0.04640 0.30519 0.18271 36 1PY -0.15084 -0.15905 0.30774 0.23786 0.19449 37 1PZ 0.00751 0.01191 -0.00317 0.01051 0.00652 38 14 H 1S 0.08038 0.11756 0.14288 0.34518 0.24080 39 15 H 1S 0.08038 -0.11755 0.14288 0.34515 -0.24084 40 16 H 1S 0.05274 0.06959 -0.24579 -0.20673 -0.21067 36 37 38 39 40 V V V V V Eigenvalues -- 0.22523 0.22713 0.23026 0.23123 0.24279 1 1 C 1S -0.24846 -0.05425 0.06201 0.18534 0.04219 2 1PX -0.08792 0.35065 0.11651 0.01814 -0.11763 3 1PY 0.19793 -0.18087 0.07280 -0.14277 0.00916 4 1PZ 0.00715 -0.00811 0.00140 -0.00548 0.00085 5 2 H 1S 0.30508 -0.29336 -0.09591 -0.18455 0.05421 6 3 C 1S 0.11148 0.02152 0.19907 -0.08195 -0.10528 7 1PX 0.19771 0.05053 -0.02008 -0.17239 -0.01015 8 1PY -0.09110 0.33539 -0.13764 -0.00959 -0.08515 9 1PZ -0.00455 0.00997 -0.00326 0.00321 -0.00183 10 4 H 1S -0.14401 0.27284 -0.23605 0.05896 0.01416 11 5 C 1S -0.24846 0.05426 -0.06202 0.18534 -0.04219 12 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0.00275 32 1PZ 0.00800 0.00449 -0.00314 -0.00029 0.00579 33 12 H 1S -0.20732 -0.13830 -0.34816 -0.35699 -0.25204 34 13 C 1S 0.20358 -0.06945 -0.08274 0.38215 -0.39862 35 1PX -0.21176 0.08824 -0.11274 0.02433 0.15448 36 1PY 0.08214 -0.09444 -0.33647 0.10291 0.00274 37 1PZ -0.00800 0.00449 -0.00313 0.00029 0.00578 38 14 H 1S -0.25930 0.09394 -0.16906 -0.18344 0.41052 39 15 H 1S -0.25930 -0.09392 0.16908 -0.18344 -0.41052 40 16 H 1S -0.20731 0.13831 0.34817 -0.35698 0.25205 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10712 2 1PX 0.06422 1.04553 3 1PY -0.02561 -0.03474 0.99087 4 1PZ -0.00140 -0.00140 0.00033 0.99468 5 2 H 1S 0.57128 0.70862 -0.36690 -0.01794 0.85384 6 3 C 1S 0.31784 -0.44428 -0.24922 -0.00498 -0.01854 7 1PX 0.42657 -0.41854 -0.32282 0.00244 -0.01191 8 1PY 0.27076 -0.32687 -0.07048 -0.02985 -0.01303 9 1PZ 0.00453 0.00221 -0.02866 0.92099 -0.00006 10 4 H 1S -0.01686 0.01583 0.00333 0.00060 -0.01497 11 5 C 1S 0.26327 -0.01092 0.47518 0.01516 -0.01914 12 1PX -0.01093 0.08385 -0.00210 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20 16 7 C 1S 1.11385 17 1PX 0.00000 0.97899 18 1PY 0.00000 0.00000 1.07023 19 1PZ 0.00000 0.00000 0.00000 1.00636 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84923 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 21 22 23 24 25 21 9 C 1S 1.08959 22 1PX 0.00000 0.94790 23 1PY 0.00000 0.00000 0.94901 24 1PZ 0.00000 0.00000 0.00000 0.95140 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08959 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 26 27 28 29 30 26 1PX 0.94790 27 1PY 0.00000 0.94901 28 1PZ 0.00000 0.00000 0.95140 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07571 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.11880 32 1PZ 0.00000 1.04782 33 12 H 1S 0.00000 0.00000 0.84359 34 13 C 1S 0.00000 0.00000 0.00000 1.12372 35 1PX 0.00000 0.00000 0.00000 0.00000 1.07571 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.11880 37 1PZ 0.00000 1.04782 38 14 H 1S 0.00000 0.00000 0.84177 39 15 H 1S 0.00000 0.00000 0.00000 0.84177 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10712 2 1PX 1.04553 3 1PY 0.99087 4 1PZ 0.99468 5 2 H 1S 0.85384 6 3 C 1S 1.11385 7 1PX 0.97899 8 1PY 1.07023 9 1PZ 1.00636 10 4 H 1S 0.84923 11 5 C 1S 1.10712 12 1PX 1.04553 13 1PY 0.99087 14 1PZ 0.99468 15 6 H 1S 0.85384 16 7 C 1S 1.11385 17 1PX 0.97899 18 1PY 1.07023 19 1PZ 1.00636 20 8 H 1S 0.84923 21 9 C 1S 1.08959 22 1PX 0.94790 23 1PY 0.94901 24 1PZ 0.95140 25 10 C 1S 1.08959 26 1PX 0.94790 27 1PY 0.94901 28 1PZ 0.95140 29 11 C 1S 1.12372 30 1PX 1.07571 31 1PY 1.11880 32 1PZ 1.04782 33 12 H 1S 0.84359 34 13 C 1S 1.12372 35 1PX 1.07571 36 1PY 1.11880 37 1PZ 1.04782 38 14 H 1S 0.84177 39 15 H 1S 0.84177 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853844 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169428 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853844 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937895 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843590 13 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366049 0.000000 0.000000 0.000000 14 H 0.000000 0.841765 0.000000 0.000000 15 H 0.000000 0.000000 0.841765 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138197 2 H 0.146156 3 C -0.169428 4 H 0.150766 5 C -0.138197 6 H 0.146156 7 C -0.169428 8 H 0.150766 9 C 0.062105 10 C 0.062106 11 C -0.366047 12 H 0.156410 13 C -0.366049 14 H 0.158235 15 H 0.158235 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007959 3 C -0.018661 5 C 0.007959 7 C -0.018661 9 C 0.062105 10 C 0.062106 11 C -0.051403 13 C -0.051404 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= 0.0000 Z= 0.0000 Tot= 0.2479 N-N= 1.866635502188D+02 E-N=-3.231258765650D+02 KE=-2.480765419262D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086292 -1.081290 2 O -1.009307 -1.000035 3 O -0.986805 -0.982619 4 O -0.899563 -0.888633 5 O -0.832878 -0.832153 6 O -0.764017 -0.752236 7 O -0.716628 -0.712502 8 O -0.625563 -0.604277 9 O -0.602105 -0.556455 10 O -0.589370 -0.589829 11 O -0.524603 -0.505945 12 O -0.520430 -0.476429 13 O -0.503595 -0.506348 14 O -0.489302 -0.472799 15 O -0.483761 -0.467992 16 O -0.445101 -0.422635 17 O -0.423368 -0.419291 18 O -0.396283 -0.399833 19 O -0.394784 -0.394897 20 O -0.315736 -0.337628 21 V -0.024983 -0.290998 22 V 0.042008 -0.252210 23 V 0.042297 -0.247896 24 V 0.098186 -0.215732 25 V 0.143740 -0.196711 26 V 0.146504 -0.192309 27 V 0.157617 -0.207726 28 V 0.171055 -0.177226 29 V 0.192495 -0.180350 30 V 0.200471 -0.188899 31 V 0.201368 -0.206672 32 V 0.214853 -0.188951 33 V 0.217889 -0.200791 34 V 0.220627 -0.217562 35 V 0.222232 -0.214227 36 V 0.225228 -0.215205 37 V 0.227132 -0.182095 38 V 0.230263 -0.198174 39 V 0.231231 -0.221761 40 V 0.242794 -0.220041 Total kinetic energy from orbitals=-2.480765419262D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RPM6|ZDO|C8H8|JH6215|15-Dec-2017|0 ||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gf print||Title Card Required||0,1|C,-5.8013687403,-1.1217386879,-0.01113 15325|H,-6.1088124124,-0.8404239028,-1.0170664039|C,-6.1127705856,-0.3 750488662,1.06560805|H,-6.6886422547,0.5460194018,0.9729643866|C,-5.03 05660548,-2.3507656321,0.1337042513|H,-4.8242489046,-2.9206479332,-0.7 708577049|C,-4.5980696434,-2.7519384182,1.3444444776|H,-4.0205259185,- 3.6682830821,1.4682765913|C,-5.7028039142,-0.7553523242,2.4288327351|C ,-4.8710100453,-1.9806333066,2.5698750064|C,-6.0831132191,-0.009893646 6,3.4800124278|H,-6.6851733612,0.8815790611,3.3890536781|C,-4.37265493 28,-2.3892388984,3.748858727|H,-4.5315350998,-1.8659293236,4.680015909 8|H,-5.8208445439,-0.2381486222,4.5023936588|H,-3.7693587992,-3.277218 3788,3.8628775317||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872913|RMS D=2.949e-009|RMSF=8.298e-005|Dipole=-0.0050919,-0.0145438,-0.0963031|P G=C01 [X(C8H8)]||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:59:41 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-5.8013687403,-1.1217386879,-0.0111315325 H,0,-6.1088124124,-0.8404239028,-1.0170664039 C,0,-6.1127705856,-0.3750488662,1.06560805 H,0,-6.6886422547,0.5460194018,0.9729643866 C,0,-5.0305660548,-2.3507656321,0.1337042513 H,0,-4.8242489046,-2.9206479332,-0.7708577049 C,0,-4.5980696434,-2.7519384182,1.3444444776 H,0,-4.0205259185,-3.6682830821,1.4682765913 C,0,-5.7028039142,-0.7553523242,2.4288327351 C,0,-4.8710100453,-1.9806333066,2.5698750064 C,0,-6.0831132191,-0.0098936466,3.4800124278 H,0,-6.6851733612,0.8815790611,3.3890536781 C,0,-4.3726549328,-2.3892388984,3.748858727 H,0,-4.5315350998,-1.8659293236,4.6800159098 H,0,-5.8208445439,-0.2381486222,4.5023936588 H,0,-3.7693587992,-3.2772183788,3.8628775317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0888 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3468 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.458 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0902 calculate D2E/DX2 analytically ! ! R5 R(3,9) 1.4735 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0888 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3468 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(7,10) 1.4735 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.4876 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3436 calculate D2E/DX2 analytically ! ! R12 R(10,13) 1.3436 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0796 calculate D2E/DX2 analytically ! ! R14 R(11,15) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(13,14) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(13,16) 1.0796 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 122.0109 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.3132 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.6759 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 121.5062 calculate D2E/DX2 analytically ! ! A5 A(1,3,9) 122.1567 calculate D2E/DX2 analytically ! ! A6 A(4,3,9) 116.3366 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 117.3132 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.6759 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 122.0109 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 121.5062 calculate D2E/DX2 analytically ! ! A11 A(5,7,10) 122.1567 calculate D2E/DX2 analytically ! ! A12 A(8,7,10) 116.3366 calculate D2E/DX2 analytically ! ! A13 A(3,9,10) 117.1209 calculate D2E/DX2 analytically ! ! A14 A(3,9,11) 120.1235 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 122.7553 calculate D2E/DX2 analytically ! ! A16 A(7,10,9) 117.1208 calculate D2E/DX2 analytically ! ! A17 A(7,10,13) 120.1235 calculate D2E/DX2 analytically ! ! A18 A(9,10,13) 122.7553 calculate D2E/DX2 analytically ! ! A19 A(9,11,12) 123.3725 calculate D2E/DX2 analytically ! ! A20 A(9,11,15) 123.6883 calculate D2E/DX2 analytically ! ! A21 A(12,11,15) 112.9392 calculate D2E/DX2 analytically ! ! A22 A(10,13,14) 123.6885 calculate D2E/DX2 analytically ! ! A23 A(10,13,16) 123.3727 calculate D2E/DX2 analytically ! ! A24 A(14,13,16) 112.9387 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.0198 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,9) 179.7622 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -179.9816 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,9) -0.2392 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -1.0153 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 178.9853 calculate D2E/DX2 analytically ! ! D7 D(3,1,5,6) 178.986 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,7) -1.0134 calculate D2E/DX2 analytically ! ! D9 D(1,3,9,10) 2.5716 calculate D2E/DX2 analytically ! ! D10 D(1,3,9,11) -177.2221 calculate D2E/DX2 analytically ! ! D11 D(4,3,9,10) -177.6734 calculate D2E/DX2 analytically ! ! D12 D(4,3,9,11) 2.5329 calculate D2E/DX2 analytically ! ! D13 D(1,5,7,8) -179.9801 calculate D2E/DX2 analytically ! ! D14 D(1,5,7,10) -0.2385 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) 0.0204 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,10) 179.762 calculate D2E/DX2 analytically ! ! D17 D(5,7,10,9) 2.571 calculate D2E/DX2 analytically ! ! D18 D(5,7,10,13) -177.2229 calculate D2E/DX2 analytically ! ! D19 D(8,7,10,9) -177.6749 calculate D2E/DX2 analytically ! ! D20 D(8,7,10,13) 2.5313 calculate D2E/DX2 analytically ! ! D21 D(3,9,10,7) -3.6037 calculate D2E/DX2 analytically ! ! D22 D(3,9,10,13) 176.1842 calculate D2E/DX2 analytically ! ! D23 D(11,9,10,7) 176.1841 calculate D2E/DX2 analytically ! ! D24 D(11,9,10,13) -4.028 calculate D2E/DX2 analytically ! ! D25 D(3,9,11,12) -0.315 calculate D2E/DX2 analytically ! ! D26 D(3,9,11,15) 179.6307 calculate D2E/DX2 analytically ! ! D27 D(10,9,11,12) 179.9033 calculate D2E/DX2 analytically ! ! D28 D(10,9,11,15) -0.1509 calculate D2E/DX2 analytically ! ! D29 D(7,10,13,14) 179.6323 calculate D2E/DX2 analytically ! ! D30 D(7,10,13,16) -0.3137 calculate D2E/DX2 analytically ! ! D31 D(9,10,13,14) -0.1495 calculate D2E/DX2 analytically ! ! D32 D(9,10,13,16) 179.9045 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 -5.801369 -1.121739 -0.011132 2 1 0 -6.108812 -0.840424 -1.017066 3 6 0 -6.112771 -0.375049 1.065608 4 1 0 -6.688642 0.546019 0.972964 5 6 0 -5.030566 -2.350766 0.133704 6 1 0 -4.824249 -2.920648 -0.770858 7 6 0 -4.598070 -2.751938 1.344444 8 1 0 -4.020526 -3.668283 1.468277 9 6 0 -5.702804 -0.755352 2.428833 10 6 0 -4.871010 -1.980633 2.569875 11 6 0 -6.083113 -0.009894 3.480012 12 1 0 -6.685173 0.881579 3.389054 13 6 0 -4.372655 -2.389239 3.748859 14 1 0 -4.531535 -1.865929 4.680016 15 1 0 -5.820845 -0.238149 4.502394 16 1 0 -3.769359 -3.277218 3.862878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088836 0.000000 3 C 1.346805 2.134039 0.000000 4 H 2.130051 2.493722 1.090219 0.000000 5 C 1.457951 2.183580 2.437841 3.441648 0.000000 6 H 2.183580 2.457245 3.393077 4.305190 1.088837 7 C 2.437840 3.393076 2.832256 3.922374 1.346805 8 H 3.441648 4.305190 3.922374 5.012437 2.130051 9 C 2.469287 3.470778 1.473460 2.187464 2.874867 10 C 2.874867 3.962118 2.526399 3.498269 2.469288 11 C 3.674733 4.573200 2.442041 2.638370 4.217264 12 H 4.044212 4.765646 2.702806 2.439283 4.876790 13 C 4.217263 5.303500 3.779524 4.656729 3.674734 14 H 4.916621 5.999684 4.217461 4.920654 4.599244 15 H 4.599241 5.559685 3.451877 3.718180 4.916619 16 H 4.876792 5.935054 4.662498 5.611681 4.044217 6 7 8 9 10 6 H 0.000000 7 C 2.134039 0.000000 8 H 2.493722 1.090220 0.000000 9 C 3.962118 2.526399 3.498270 0.000000 10 C 3.470779 1.473461 2.187465 1.487645 0.000000 11 C 5.303501 3.779526 4.656733 1.343623 2.486234 12 H 5.935051 4.662497 5.611682 2.136965 3.486331 13 C 4.573201 2.442042 2.638371 2.486232 1.343622 14 H 5.559688 3.451880 3.718182 2.770032 2.140349 15 H 5.999682 4.217459 4.920654 2.140348 2.770030 16 H 4.765652 2.702811 2.439289 3.486331 2.136966 11 12 13 14 15 11 C 0.000000 12 H 1.079571 0.000000 13 C 2.942657 4.021872 0.000000 14 H 2.700421 3.722035 1.079884 0.000000 15 H 1.079884 1.800106 2.700418 2.084116 0.000000 16 H 4.021872 5.101184 1.079571 1.800101 3.722032 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 1.848532 -0.728603 -0.023320 2 1 0 2.815937 -1.227691 -0.047874 3 6 0 0.690234 -1.415694 -0.035071 4 1 0 0.674439 -2.505254 -0.069511 5 6 0 1.848533 0.728602 0.023327 6 1 0 2.815939 1.227688 0.047877 7 6 0 0.690236 1.415694 0.035067 8 1 0 0.674443 2.505255 0.069483 9 6 0 -0.620566 -0.743815 0.003239 10 6 0 -0.620565 0.743816 -0.003242 11 6 0 -1.749840 -1.470606 0.046119 12 1 0 -1.761515 -2.550107 0.049711 13 6 0 -1.749839 1.470605 -0.046117 14 1 0 -2.739039 1.038877 -0.081367 15 1 0 -2.739037 -1.038874 0.081394 16 1 0 -1.761519 2.550107 -0.049727 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164650 2.3556702 1.3607161 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493218782397 -1.376860187777 -0.044068260911 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 H2 Shell 2 S 6 bf 5 - 5 5.321350014147 -2.319999199755 -0.090469014153 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 C3 Shell 3 SP 6 bf 6 - 9 1.304353395235 -2.675273037219 -0.066274337571 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 H4 Shell 4 S 6 bf 10 - 10 1.274505166589 -4.734244059535 -0.131357056175 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 C5 Shell 5 SP 6 bf 11 - 14 3.493220821032 1.376857566307 0.044081959405 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 H6 Shell 6 S 6 bf 15 - 15 5.321353624860 2.319994574894 0.090475005353 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 C7 Shell 7 SP 6 bf 16 - 19 1.304357158881 2.675273296432 0.066266947742 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 H8 Shell 8 S 6 bf 20 - 20 1.274511962022 4.734246611200 0.131303417238 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 C9 Shell 9 SP 6 bf 21 - 24 -1.172699430784 -1.405606420075 0.006121017234 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 C10 Shell 10 SP 6 bf 25 - 28 -1.172698837527 1.405608409033 -0.006126362722 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.306717467782 -2.779041815315 0.087152867186 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.328781601066 -4.819004696463 0.093940082453 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 C13 Shell 13 SP 6 bf 34 - 37 -3.306715717687 2.779041456456 -0.087149309925 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 H14 Shell 14 S 6 bf 38 - 38 -5.176033745547 1.963193063128 -0.153760647845 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.176029883499 -1.963186539063 0.153812074032 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -3.328787760096 4.819004638539 -0.093970983535 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 186.6635502188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jh6215\Desktop\TS Lab\Exercise3\Reactants\Xylylene.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872913413533E-01 A.U. after 2 cycles NFock= 1 Conv=0.44D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.74D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.27D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.19D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.87D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.74D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.73D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.99D-06 Max=2.05D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 37 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.68D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.02D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.10 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 -- -1.08629 -1.00931 -0.98681 -0.89956 -0.83288 Alpha occ. eigenvalues -- -0.76402 -0.71663 -0.62556 -0.60211 -0.58937 Alpha occ. eigenvalues -- -0.52460 -0.52043 -0.50360 -0.48930 -0.48376 Alpha occ. eigenvalues -- -0.44510 -0.42337 -0.39628 -0.39478 -0.31574 Alpha virt. eigenvalues -- -0.02498 0.04201 0.04230 0.09819 0.14374 Alpha virt. eigenvalues -- 0.14650 0.15762 0.17106 0.19250 0.20047 Alpha virt. eigenvalues -- 0.20137 0.21485 0.21789 0.22063 0.22223 Alpha virt. eigenvalues -- 0.22523 0.22713 0.23026 0.23123 0.24279 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08629 -1.00931 -0.98681 -0.89956 -0.83288 1 1 C 1S 0.33459 0.36947 0.17335 -0.28911 0.28436 2 1PX -0.11565 -0.02824 -0.08435 0.07226 0.19083 3 1PY 0.04681 0.06066 -0.11955 0.18972 0.12401 4 1PZ 0.00222 0.00207 -0.00223 0.00575 0.00315 5 2 H 1S 0.09879 0.14310 0.06978 -0.14215 0.19340 6 3 C 1S 0.35022 0.13684 0.37795 -0.28321 -0.21169 7 1PX -0.00331 0.17983 -0.03911 -0.19270 0.15734 8 1PY 0.11795 0.05525 0.00091 -0.01408 -0.01195 9 1PZ 0.00393 -0.00032 0.00233 0.00299 -0.00069 10 4 H 1S 0.10968 0.03172 0.17471 -0.11656 -0.08739 11 5 C 1S 0.33459 0.36947 -0.17336 0.28911 0.28436 12 1PX -0.11565 -0.02824 0.08435 -0.07226 0.19083 13 1PY -0.04681 -0.06066 -0.11955 0.18972 -0.12402 14 1PZ -0.00222 -0.00207 -0.00223 0.00575 -0.00315 15 6 H 1S 0.09879 0.14310 -0.06978 0.14215 0.19340 16 7 C 1S 0.35022 0.13684 -0.37795 0.28321 -0.21169 17 1PX -0.00331 0.17984 0.03911 0.19270 0.15734 18 1PY -0.11795 -0.05525 0.00091 -0.01408 0.01195 19 1PZ -0.00393 0.00032 0.00233 0.00299 0.00069 20 8 H 1S 0.10968 0.03172 -0.17471 0.11656 -0.08739 21 9 C 1S 0.39177 -0.30121 0.30438 0.14456 -0.16588 22 1PX 0.05137 0.18249 0.00272 -0.16517 -0.24530 23 1PY 0.04425 -0.01644 -0.20404 -0.09589 -0.06983 24 1PZ -0.00051 -0.00346 0.00123 0.00806 0.00650 25 10 C 1S 0.39177 -0.30121 -0.30438 -0.14456 -0.16588 26 1PX 0.05137 0.18249 -0.00272 0.16517 -0.24530 27 1PY -0.04425 0.01644 -0.20404 -0.09589 0.06983 28 1PZ 0.00051 0.00346 0.00123 0.00806 -0.00650 29 11 C 1S 0.18923 -0.33465 0.30717 0.34881 0.29570 30 1PX 0.08799 -0.06603 0.11064 0.03678 -0.10950 31 1PY 0.06195 -0.08581 0.00859 0.00940 -0.00970 32 1PZ -0.00319 0.00364 -0.00375 -0.00058 0.00277 33 12 H 1S 0.06300 -0.11404 0.13967 0.15516 0.14332 34 13 C 1S 0.18923 -0.33465 -0.30717 -0.34881 0.29570 35 1PX 0.08799 -0.06603 -0.11064 -0.03677 -0.10950 36 1PY -0.06195 0.08581 0.00859 0.00940 0.00970 37 1PZ 0.00319 -0.00364 -0.00375 -0.00058 -0.00277 38 14 H 1S 0.06813 -0.14955 -0.09099 -0.13858 0.19974 39 15 H 1S 0.06813 -0.14955 0.09099 0.13858 0.19974 40 16 H 1S 0.06300 -0.11404 -0.13967 -0.15516 0.14332 6 7 8 9 10 O O O O O Eigenvalues -- -0.76402 -0.71663 -0.62556 -0.60211 -0.58937 1 1 C 1S 0.09100 0.23913 0.02949 0.02944 0.18590 2 1PX 0.10726 0.08572 0.35378 0.11289 0.14386 3 1PY 0.20437 -0.14436 -0.13994 0.30605 -0.08103 4 1PZ 0.00526 -0.00582 -0.00583 0.01052 -0.00127 5 2 H 1S 0.04307 0.19635 0.26442 -0.00988 0.20784 6 3 C 1S -0.27470 -0.14262 0.00876 -0.07164 -0.17396 7 1PX -0.03779 0.28524 -0.06638 -0.28414 0.02455 8 1PY 0.20841 0.01823 -0.28333 0.09864 0.21951 9 1PZ 0.00487 -0.00178 -0.00720 0.00992 0.01196 10 4 H 1S -0.25021 -0.07867 0.18689 -0.08978 -0.24443 11 5 C 1S 0.09100 -0.23913 0.02949 0.02944 -0.18590 12 1PX 0.10726 -0.08572 0.35378 0.11289 -0.14385 13 1PY -0.20437 -0.14436 0.13994 -0.30605 -0.08103 14 1PZ -0.00526 -0.00582 0.00583 -0.01051 -0.00128 15 6 H 1S 0.04306 -0.19635 0.26442 -0.00988 -0.20784 16 7 C 1S -0.27470 0.14262 0.00876 -0.07164 0.17396 17 1PX -0.03779 -0.28524 -0.06638 -0.28414 -0.02456 18 1PY -0.20841 0.01823 0.28333 -0.09865 0.21951 19 1PZ -0.00486 -0.00178 0.00720 -0.00992 0.01196 20 8 H 1S -0.25021 0.07867 0.18689 -0.08978 0.24443 21 9 C 1S 0.22574 -0.19682 0.09982 0.02546 0.21246 22 1PX -0.03480 -0.16349 -0.13664 0.17011 -0.14824 23 1PY 0.30881 0.11178 -0.08469 -0.25931 -0.08046 24 1PZ 0.00026 0.01014 0.00006 -0.00050 0.01481 25 10 C 1S 0.22574 0.19682 0.09983 0.02546 -0.21246 26 1PX -0.03480 0.16349 -0.13665 0.17011 0.14824 27 1PY -0.30881 0.11178 0.08469 0.25931 -0.08046 28 1PZ -0.00026 0.01013 -0.00006 0.00050 0.01480 29 11 C 1S -0.17162 0.25608 -0.08920 0.03282 -0.03306 30 1PX 0.05834 -0.21592 0.25946 0.18614 0.26377 31 1PY 0.17951 -0.06746 0.09494 -0.29014 0.24923 32 1PZ -0.00249 0.01027 -0.01149 -0.00307 -0.00618 33 12 H 1S -0.18711 0.16646 -0.10444 0.19915 -0.19284 34 13 C 1S -0.17162 -0.25608 -0.08920 0.03282 0.03305 35 1PX 0.05834 0.21592 0.25947 0.18614 -0.26377 36 1PY -0.17951 -0.06746 -0.09495 0.29014 0.24923 37 1PZ 0.00249 0.01027 0.01148 0.00307 -0.00618 38 14 H 1S -0.07731 -0.21257 -0.18318 -0.17987 0.11058 39 15 H 1S -0.07731 0.21257 -0.18317 -0.17988 -0.11059 40 16 H 1S -0.18711 -0.16645 -0.10444 0.19914 0.19284 11 12 13 14 15 O O O O O Eigenvalues -- -0.52460 -0.52043 -0.50360 -0.48930 -0.48376 1 1 C 1S 0.02961 0.05112 -0.06354 -0.00004 0.01585 2 1PX -0.30946 -0.28007 -0.13620 0.00627 0.01273 3 1PY 0.02569 0.07350 0.01530 -0.01169 0.39494 4 1PZ 0.01150 0.00566 0.02792 0.35534 0.01248 5 2 H 1S -0.19295 -0.18421 -0.13407 0.00218 -0.12252 6 3 C 1S 0.06610 -0.02590 0.07047 -0.00441 0.07022 7 1PX 0.03319 0.20797 0.10475 0.00653 -0.19880 8 1PY 0.45409 0.05452 -0.10778 -0.01649 -0.16536 9 1PZ 0.02052 0.00442 0.02327 0.36301 -0.00397 10 4 H 1S -0.29581 -0.06031 0.10575 0.00259 0.16469 11 5 C 1S -0.02961 0.05112 0.06354 0.00004 0.01584 12 1PX 0.30946 -0.28008 0.13620 -0.00626 0.01273 13 1PY 0.02569 -0.07350 0.01529 -0.01170 -0.39494 14 1PZ 0.01150 -0.00566 0.02792 0.35534 -0.01250 15 6 H 1S 0.19294 -0.18421 0.13407 -0.00218 -0.12252 16 7 C 1S -0.06610 -0.02590 -0.07047 0.00441 0.07022 17 1PX -0.03319 0.20797 -0.10475 -0.00655 -0.19880 18 1PY 0.45409 -0.05453 -0.10777 -0.01648 0.16536 19 1PZ 0.02051 -0.00441 0.02327 0.36301 0.00395 20 8 H 1S 0.29581 -0.06032 -0.10575 -0.00258 0.16469 21 9 C 1S 0.04418 -0.05546 0.00911 -0.00846 -0.06539 22 1PX 0.17408 -0.31479 -0.14991 0.01305 0.01650 23 1PY 0.01947 -0.23709 0.04274 -0.00151 -0.17593 24 1PZ 0.00291 0.01055 0.04525 0.40882 -0.00393 25 10 C 1S -0.04419 -0.05546 -0.00911 0.00846 -0.06539 26 1PX -0.17408 -0.31479 0.14991 -0.01304 0.01650 27 1PY 0.01947 0.23709 0.04275 -0.00150 0.17592 28 1PZ 0.00290 -0.01055 0.04525 0.40882 0.00391 29 11 C 1S 0.02300 0.02326 0.03883 -0.00615 -0.02867 30 1PX -0.14686 0.33684 -0.17302 0.03648 -0.13774 31 1PY -0.02887 0.12045 0.45434 -0.04469 0.29322 32 1PZ 0.01111 -0.01311 0.03105 0.26220 0.00057 33 12 H 1S 0.02547 -0.08311 -0.30625 0.03053 -0.23281 34 13 C 1S -0.02300 0.02326 -0.03883 0.00614 -0.02867 35 1PX 0.14686 0.33683 0.17303 -0.03649 -0.13774 36 1PY -0.02888 -0.12045 0.45434 -0.04470 -0.29322 37 1PZ 0.01111 0.01311 0.03103 0.26220 -0.00058 38 14 H 1S -0.09694 -0.18693 -0.24514 0.03183 0.18446 39 15 H 1S 0.09693 -0.18694 0.24514 -0.03182 0.18446 40 16 H 1S -0.02547 -0.08311 0.30625 -0.03054 -0.23281 16 17 18 19 20 O O O O O Eigenvalues -- -0.44510 -0.42337 -0.39628 -0.39478 -0.31574 1 1 C 1S -0.02585 0.01984 0.00122 0.00040 -0.00034 2 1PX -0.29272 -0.06115 0.00001 -0.00100 -0.00142 3 1PY -0.00746 0.28036 -0.01536 -0.00620 0.01162 4 1PZ -0.01720 -0.00343 0.44398 -0.26123 -0.32255 5 2 H 1S -0.23273 -0.14902 -0.00192 0.00772 0.00055 6 3 C 1S -0.02317 -0.02989 -0.00291 0.00216 -0.00078 7 1PX 0.34180 0.11508 0.00841 -0.01201 -0.00295 8 1PY -0.04923 -0.28957 -0.00855 0.03184 0.00899 9 1PZ -0.02220 -0.03400 0.22484 -0.42836 -0.36655 10 4 H 1S 0.02507 0.24079 -0.00089 -0.01547 0.00206 11 5 C 1S 0.02585 0.01984 -0.00122 0.00040 -0.00034 12 1PX 0.29272 -0.06116 -0.00001 -0.00100 -0.00142 13 1PY -0.00747 -0.28036 -0.01535 0.00620 -0.01161 14 1PZ -0.01720 0.00345 0.44396 0.26127 0.32255 15 6 H 1S 0.23273 -0.14902 0.00192 0.00772 0.00055 16 7 C 1S 0.02317 -0.02990 0.00291 0.00216 -0.00078 17 1PX -0.34180 0.11508 -0.00841 -0.01201 -0.00296 18 1PY -0.04922 0.28957 -0.00855 -0.03183 -0.00899 19 1PZ -0.02220 0.03401 0.22480 0.42838 0.36655 20 8 H 1S -0.02507 0.24079 0.00089 -0.01547 0.00206 21 9 C 1S -0.06382 0.02316 -0.00041 -0.00210 -0.00131 22 1PX -0.29214 -0.12256 -0.01693 -0.00453 0.00546 23 1PY 0.01293 0.37112 -0.00135 -0.02338 -0.00192 24 1PZ -0.00184 -0.01814 -0.36019 -0.34917 0.23228 25 10 C 1S 0.06382 0.02316 0.00041 -0.00210 -0.00131 26 1PX 0.29214 -0.12257 0.01693 -0.00453 0.00546 27 1PY 0.01293 -0.37112 -0.00134 0.02338 0.00192 28 1PZ -0.00184 0.01815 -0.36022 0.34914 -0.23228 29 11 C 1S 0.03713 -0.02477 0.00250 0.00150 0.00267 30 1PX 0.30363 0.02249 -0.01184 -0.01113 0.01927 31 1PY -0.06851 -0.20335 0.00455 0.00518 0.00441 32 1PZ -0.02153 -0.01770 -0.34889 -0.35225 0.45495 33 12 H 1S 0.07487 0.16763 -0.00328 -0.00571 -0.00136 34 13 C 1S -0.03714 -0.02477 -0.00250 0.00150 0.00267 35 1PX -0.30363 0.02249 0.01183 -0.01112 0.01926 36 1PY -0.06851 0.20335 0.00454 -0.00517 -0.00441 37 1PZ -0.02152 0.01769 -0.34893 0.35221 -0.45495 38 14 H 1S 0.21047 -0.11583 -0.00147 0.00307 -0.00027 39 15 H 1S -0.21047 -0.11583 0.00148 0.00307 -0.00027 40 16 H 1S -0.07487 0.16763 0.00328 -0.00570 -0.00136 21 22 23 24 25 V V V V V Eigenvalues -- -0.02498 0.04201 0.04230 0.09819 0.14374 1 1 C 1S 0.00075 0.00071 0.00152 -0.00285 0.07979 2 1PX 0.00197 -0.00374 0.00233 0.00742 0.02036 3 1PY -0.01153 0.00618 -0.01601 -0.00859 0.29085 4 1PZ 0.33199 -0.25429 0.46418 0.33431 0.00693 5 2 H 1S 0.00012 -0.00231 -0.00089 -0.00248 0.07613 6 3 C 1S -0.00202 -0.00305 0.00265 -0.00270 0.06722 7 1PX -0.00186 0.00886 -0.00539 0.00601 -0.08137 8 1PY 0.01032 -0.01607 0.00981 0.00988 0.18295 9 1PZ -0.36693 0.42548 -0.24790 -0.34504 0.01232 10 4 H 1S -0.00068 -0.00233 -0.00346 0.00383 0.19860 11 5 C 1S -0.00075 -0.00071 0.00152 -0.00285 -0.07979 12 1PX -0.00197 0.00374 0.00233 0.00742 -0.02036 13 1PY -0.01152 0.00618 0.01601 0.00859 0.29085 14 1PZ 0.33199 -0.25442 -0.46410 -0.33431 0.00694 15 6 H 1S -0.00012 0.00231 -0.00088 -0.00248 -0.07614 16 7 C 1S 0.00202 0.00305 0.00265 -0.00270 -0.06722 17 1PX 0.00186 -0.00887 -0.00539 0.00601 0.08139 18 1PY 0.01031 -0.01607 -0.00980 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0.11884 0.15478 0.27728 0.20998 17 1PX 0.39276 -0.16462 -0.36010 0.15770 0.21163 18 1PY 0.15123 -0.12404 -0.02786 -0.28490 -0.10578 19 1PZ 0.00374 -0.00432 -0.00637 -0.01104 -0.00214 20 8 H 1S -0.00589 0.03611 -0.13286 0.06831 -0.06687 21 9 C 1S 0.15700 0.38203 0.19644 -0.19103 0.22513 22 1PX 0.40092 0.17127 0.25954 0.01449 -0.23251 23 1PY -0.11724 0.27369 -0.14134 0.12311 -0.07203 24 1PZ -0.02510 -0.00428 -0.00493 -0.00665 0.00750 25 10 C 1S 0.15701 -0.38203 -0.19644 -0.19102 -0.22509 26 1PX 0.40092 -0.17126 -0.25954 0.01449 0.23247 27 1PY 0.11722 0.27369 -0.14134 -0.12310 -0.07201 28 1PZ 0.02510 -0.00428 -0.00493 0.00665 0.00750 29 11 C 1S 0.05375 -0.06437 -0.03822 0.12402 -0.16841 30 1PX 0.15139 -0.03546 0.01835 0.07732 -0.26114 31 1PY 0.01315 0.01876 -0.05296 0.17281 -0.14110 32 1PZ 0.00018 -0.00001 -0.00215 -0.00115 0.01047 33 12 H 1S -0.05632 0.10997 -0.04016 0.09028 -0.00879 34 13 C 1S 0.05375 0.06437 0.03823 0.12402 0.16840 35 1PX 0.15139 0.03546 -0.01835 0.07732 0.26110 36 1PY 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0.21070 34 13 C 1S 0.10879 0.09424 -0.07896 -0.02089 0.01501 35 1PX 0.25960 0.27704 -0.04640 0.30519 0.18271 36 1PY -0.15084 -0.15905 0.30774 0.23786 0.19449 37 1PZ 0.00751 0.01191 -0.00317 0.01051 0.00652 38 14 H 1S 0.08038 0.11756 0.14288 0.34518 0.24080 39 15 H 1S 0.08038 -0.11755 0.14288 0.34515 -0.24084 40 16 H 1S 0.05274 0.06959 -0.24579 -0.20673 -0.21067 36 37 38 39 40 V V V V V Eigenvalues -- 0.22523 0.22713 0.23026 0.23123 0.24279 1 1 C 1S -0.24846 -0.05425 0.06201 0.18534 0.04219 2 1PX -0.08792 0.35065 0.11651 0.01814 -0.11763 3 1PY 0.19793 -0.18087 0.07280 -0.14277 0.00916 4 1PZ 0.00715 -0.00811 0.00140 -0.00548 0.00085 5 2 H 1S 0.30508 -0.29336 -0.09591 -0.18455 0.05421 6 3 C 1S 0.11148 0.02152 0.19907 -0.08195 -0.10528 7 1PX 0.19771 0.05053 -0.02008 -0.17239 -0.01015 8 1PY -0.09110 0.33539 -0.13764 -0.00959 -0.08515 9 1PZ -0.00455 0.00997 -0.00326 0.00321 -0.00183 10 4 H 1S -0.14401 0.27284 -0.23605 0.05896 0.01416 11 5 C 1S -0.24846 0.05426 -0.06202 0.18534 -0.04219 12 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0.00000 0.00000 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 16 17 18 19 20 16 7 C 1S 1.11385 17 1PX 0.00000 0.97899 18 1PY 0.00000 0.00000 1.07023 19 1PZ 0.00000 0.00000 0.00000 1.00636 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.84923 21 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 21 22 23 24 25 21 9 C 1S 1.08959 22 1PX 0.00000 0.94790 23 1PY 0.00000 0.00000 0.94901 24 1PZ 0.00000 0.00000 0.00000 0.95140 25 10 C 1S 0.00000 0.00000 0.00000 0.00000 1.08959 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 26 27 28 29 30 26 1PX 0.94790 27 1PY 0.00000 0.94901 28 1PZ 0.00000 0.00000 0.95140 29 11 C 1S 0.00000 0.00000 0.00000 1.12372 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07571 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1.11880 32 1PZ 0.00000 1.04782 33 12 H 1S 0.00000 0.00000 0.84359 34 13 C 1S 0.00000 0.00000 0.00000 1.12372 35 1PX 0.00000 0.00000 0.00000 0.00000 1.07571 36 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PZ 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 1PY 1.11880 37 1PZ 0.00000 1.04782 38 14 H 1S 0.00000 0.00000 0.84177 39 15 H 1S 0.00000 0.00000 0.00000 0.84177 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84359 Gross orbital populations: 1 1 1 C 1S 1.10712 2 1PX 1.04553 3 1PY 0.99087 4 1PZ 0.99468 5 2 H 1S 0.85384 6 3 C 1S 1.11385 7 1PX 0.97899 8 1PY 1.07023 9 1PZ 1.00636 10 4 H 1S 0.84923 11 5 C 1S 1.10712 12 1PX 1.04553 13 1PY 0.99087 14 1PZ 0.99468 15 6 H 1S 0.85384 16 7 C 1S 1.11385 17 1PX 0.97899 18 1PY 1.07023 19 1PZ 1.00636 20 8 H 1S 0.84923 21 9 C 1S 1.08959 22 1PX 0.94790 23 1PY 0.94901 24 1PZ 0.95140 25 10 C 1S 1.08959 26 1PX 0.94790 27 1PY 0.94901 28 1PZ 0.95140 29 11 C 1S 1.12372 30 1PX 1.07571 31 1PY 1.11880 32 1PZ 1.04782 33 12 H 1S 0.84359 34 13 C 1S 1.12372 35 1PX 1.07571 36 1PY 1.11880 37 1PZ 1.04782 38 14 H 1S 0.84177 39 15 H 1S 0.84177 40 16 H 1S 0.84359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138197 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.853844 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169428 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.849234 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138197 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.853844 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.169428 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849234 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.937895 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 3.937894 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366047 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843590 13 C 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 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.366049 0.000000 0.000000 0.000000 14 H 0.000000 0.841765 0.000000 0.000000 15 H 0.000000 0.000000 0.841765 0.000000 16 H 0.000000 0.000000 0.000000 0.843590 Mulliken charges: 1 1 C -0.138197 2 H 0.146156 3 C -0.169428 4 H 0.150766 5 C -0.138197 6 H 0.146156 7 C -0.169428 8 H 0.150766 9 C 0.062105 10 C 0.062106 11 C -0.366047 12 H 0.156410 13 C -0.366049 14 H 0.158235 15 H 0.158235 16 H 0.156410 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007959 3 C -0.018661 5 C 0.007959 7 C -0.018661 9 C 0.062105 10 C 0.062106 11 C -0.051403 13 C -0.051404 APT charges: 1 1 C -0.153283 2 H 0.178367 3 C -0.193592 4 H 0.172937 5 C -0.153283 6 H 0.178368 7 C -0.193592 8 H 0.172937 9 C 0.072199 10 C 0.072202 11 C -0.463417 12 H 0.221097 13 C -0.463418 14 H 0.165666 15 H 0.165666 16 H 0.221097 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025085 3 C -0.020655 5 C 0.025085 7 C -0.020655 9 C 0.072199 10 C 0.072202 11 C -0.076654 13 C -0.076655 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2479 Y= 0.0000 Z= 0.0000 Tot= 0.2479 N-N= 1.866635502188D+02 E-N=-3.231258765637D+02 KE=-2.480765419270D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086292 -1.081290 2 O -1.009307 -1.000035 3 O -0.986805 -0.982619 4 O -0.899563 -0.888633 5 O -0.832878 -0.832153 6 O -0.764017 -0.752236 7 O -0.716628 -0.712502 8 O -0.625563 -0.604277 9 O -0.602105 -0.556455 10 O -0.589370 -0.589829 11 O -0.524603 -0.505945 12 O -0.520430 -0.476429 13 O -0.503595 -0.506348 14 O -0.489302 -0.472799 15 O -0.483761 -0.467992 16 O -0.445101 -0.422635 17 O -0.423368 -0.419291 18 O -0.396283 -0.399833 19 O -0.394784 -0.394897 20 O -0.315736 -0.337628 21 V -0.024983 -0.290998 22 V 0.042008 -0.252210 23 V 0.042297 -0.247896 24 V 0.098186 -0.215732 25 V 0.143740 -0.196711 26 V 0.146504 -0.192309 27 V 0.157617 -0.207726 28 V 0.171055 -0.177226 29 V 0.192495 -0.180350 30 V 0.200471 -0.188899 31 V 0.201368 -0.206672 32 V 0.214853 -0.188951 33 V 0.217889 -0.200791 34 V 0.220627 -0.217562 35 V 0.222232 -0.214227 36 V 0.225228 -0.215205 37 V 0.227132 -0.182095 38 V 0.230263 -0.198174 39 V 0.231231 -0.221761 40 V 0.242794 -0.220041 Total kinetic energy from orbitals=-2.480765419270D+01 Exact polarizability: 107.284 0.000 101.854 0.000 -0.852 13.147 Approx polarizability: 84.722 0.000 65.441 0.000 -0.262 8.501 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 --- -0.0663 -0.0243 -0.0147 5.1963 6.2980 6.8145 Low frequencies --- 13.6771 194.8273 336.8125 Diagonal vibrational polarizability: 2.7701861 2.6655232 10.7813011 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 -- 13.3145 194.8273 336.8125 Red. masses -- 3.1304 3.1772 2.5182 Frc consts -- 0.0003 0.0711 0.1683 IR Inten -- 0.0005 0.8214 0.0668 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 -0.01 0.16 0.02 0.00 -0.01 2 1 0.00 -0.01 0.24 0.00 -0.01 0.34 0.03 0.01 -0.02 3 6 0.00 0.00 0.18 0.00 0.00 -0.18 0.03 -0.03 0.00 4 1 0.01 -0.01 0.35 0.00 0.01 -0.40 0.02 -0.03 0.00 5 6 0.00 0.00 -0.12 0.00 -0.01 0.16 0.02 0.00 0.01 6 1 0.00 0.01 -0.24 0.00 -0.01 0.34 0.03 -0.01 0.02 7 6 0.00 0.00 -0.18 0.00 0.00 -0.18 0.03 0.03 0.00 8 1 0.01 0.01 -0.35 0.00 0.01 -0.40 0.02 0.03 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 -0.15 0.06 0.00 0.00 10 6 0.00 0.00 0.01 0.00 0.00 -0.15 0.06 0.00 0.00 11 6 -0.01 0.00 -0.23 0.01 0.00 0.13 -0.09 0.23 0.00 12 1 -0.01 0.00 -0.25 0.02 0.00 0.22 -0.36 0.24 0.00 13 6 -0.01 0.00 0.23 -0.01 0.00 0.13 -0.09 -0.23 0.00 14 1 -0.01 0.00 0.41 -0.02 0.00 0.28 0.01 -0.49 0.01 15 1 -0.01 0.00 -0.41 0.02 0.00 0.28 0.01 0.49 -0.01 16 1 -0.01 0.00 0.25 -0.02 0.00 0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.5843 409.7358 420.2312 Red. masses -- 2.0957 2.2906 2.9315 Frc consts -- 0.1845 0.2266 0.3050 IR Inten -- 0.0017 8.8155 2.4118 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.17 0.02 0.01 -0.04 0.00 0.12 0.01 2 1 0.00 -0.02 0.58 0.03 0.03 0.02 0.04 0.18 0.00 3 6 0.00 0.00 -0.09 0.03 -0.02 0.11 0.07 -0.02 -0.03 4 1 0.00 0.00 -0.10 0.05 -0.03 0.44 0.21 -0.01 -0.10 5 6 0.00 0.01 -0.17 -0.02 0.01 -0.04 0.00 0.12 0.01 6 1 0.00 0.02 -0.58 -0.03 0.03 0.02 -0.04 0.18 0.00 7 6 0.00 0.00 0.09 -0.03 -0.02 0.11 -0.07 -0.02 -0.03 8 1 0.00 0.00 0.10 -0.05 -0.03 0.44 -0.21 -0.01 -0.10 9 6 0.00 0.00 -0.10 0.01 -0.03 -0.19 -0.02 -0.18 0.03 10 6 0.00 0.00 0.10 -0.01 -0.03 -0.19 0.02 -0.18 0.03 11 6 0.00 0.01 0.03 -0.01 0.03 0.06 -0.17 0.03 0.00 12 1 -0.01 0.01 -0.13 -0.06 0.03 0.47 -0.47 0.04 -0.07 13 6 0.00 -0.01 -0.03 0.01 0.03 0.06 0.17 0.03 0.00 14 1 0.01 -0.01 -0.30 -0.01 0.09 -0.12 0.06 0.31 0.03 15 1 0.01 0.01 0.30 0.01 0.09 -0.12 -0.06 0.31 0.03 16 1 -0.01 -0.01 0.13 0.06 0.03 0.47 0.46 0.04 -0.07 7 8 9 A A A Frequencies -- 474.7866 553.7257 576.5872 Red. masses -- 4.6339 6.7012 1.0737 Frc consts -- 0.6155 1.2106 0.2103 IR Inten -- 0.5770 0.8522 12.2815 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.11 0.00 0.28 0.02 0.01 0.00 0.00 -0.01 2 1 0.24 0.04 -0.01 0.15 -0.20 0.02 0.00 0.00 0.11 3 6 0.17 -0.11 -0.02 0.05 0.35 -0.01 0.00 0.00 0.02 4 1 0.08 -0.10 -0.08 0.04 0.33 -0.05 0.01 -0.01 0.25 5 6 -0.17 -0.11 0.00 0.28 -0.02 -0.01 0.00 0.00 -0.01 6 1 -0.24 0.04 -0.01 0.15 0.20 -0.02 0.00 0.00 0.11 7 6 -0.17 -0.11 -0.02 0.05 -0.35 0.01 0.00 0.00 0.02 8 1 -0.08 -0.10 -0.08 0.04 -0.33 0.05 -0.01 -0.01 0.25 9 6 0.19 0.01 0.04 -0.16 0.02 0.01 0.00 0.00 -0.05 10 6 -0.19 0.01 0.04 -0.16 -0.02 -0.01 0.00 0.00 -0.05 11 6 0.11 0.17 -0.01 -0.16 -0.02 0.00 0.00 0.00 0.01 12 1 -0.13 0.18 -0.10 -0.16 -0.02 0.07 -0.02 0.00 -0.43 13 6 -0.11 0.17 -0.01 -0.16 0.02 0.00 0.00 0.00 0.01 14 1 -0.20 0.39 0.02 -0.17 0.03 0.06 -0.02 0.00 0.48 15 1 0.20 0.39 0.02 -0.17 -0.03 -0.06 0.02 0.00 0.48 16 1 0.13 0.18 -0.10 -0.16 0.02 -0.07 0.02 0.00 -0.43 10 11 12 A A A Frequencies -- 595.3000 707.8819 805.7055 Red. masses -- 1.1227 2.6722 1.2785 Frc consts -- 0.2344 0.7889 0.4890 IR Inten -- 0.0244 0.0293 72.0277 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.04 0.00 0.00 0.07 0.02 -0.01 -0.05 2 1 0.00 0.00 0.12 0.00 0.00 0.06 0.03 -0.02 0.59 3 6 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 0.02 -0.07 4 1 0.00 0.00 -0.20 -0.01 0.01 -0.48 0.00 0.00 0.32 5 6 -0.01 0.00 -0.04 0.00 0.00 -0.07 -0.02 -0.01 -0.05 6 1 0.00 0.00 -0.12 0.00 0.00 -0.06 -0.03 -0.02 0.59 7 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 0.02 -0.07 8 1 0.00 0.00 0.20 -0.01 -0.01 0.48 0.00 0.00 0.32 9 6 0.01 0.00 0.03 0.01 0.00 0.26 -0.01 0.00 0.06 10 6 0.01 0.00 -0.03 0.01 0.00 -0.26 0.01 0.00 0.06 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 0.00 12 1 0.02 0.00 0.45 -0.01 0.00 -0.43 0.00 0.00 0.06 13 6 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.00 0.00 14 1 -0.01 0.00 0.48 0.00 0.01 -0.08 0.02 -0.01 -0.16 15 1 -0.01 0.00 -0.48 0.00 -0.01 0.08 -0.02 -0.01 -0.16 16 1 0.02 0.00 -0.45 -0.01 0.00 0.43 0.00 0.00 0.06 13 14 15 A A A Frequencies -- 817.8251 836.5823 896.1917 Red. masses -- 5.6520 3.4495 1.5236 Frc consts -- 2.2273 1.4224 0.7210 IR Inten -- 2.9328 0.7462 0.0188 Atom AN X Y Z X Y Z X Y Z 1 6 0.30 -0.16 0.01 0.06 -0.02 0.00 0.00 0.00 0.08 2 1 0.32 -0.04 -0.16 0.14 0.11 0.00 0.00 0.01 -0.39 3 6 0.07 0.22 0.03 0.12 -0.16 0.00 0.00 0.00 0.10 4 1 -0.09 0.20 -0.09 0.26 -0.15 -0.03 -0.01 0.02 -0.56 5 6 -0.30 -0.16 0.01 0.06 0.02 0.00 0.00 0.00 -0.08 6 1 -0.32 -0.04 -0.16 0.14 -0.11 0.00 0.00 -0.01 0.39 7 6 -0.07 0.22 0.03 0.12 0.16 0.00 0.00 0.00 -0.10 8 1 0.09 0.20 -0.09 0.26 0.15 0.03 -0.01 -0.02 0.56 9 6 -0.13 0.01 -0.02 -0.05 -0.16 0.00 0.00 0.00 -0.08 10 6 0.13 0.01 -0.02 -0.05 0.16 0.00 0.00 0.00 0.08 11 6 -0.15 -0.05 0.00 -0.12 -0.15 0.01 0.00 0.00 0.00 12 1 -0.01 -0.06 -0.01 -0.49 -0.13 0.01 0.01 0.00 0.06 13 6 0.15 -0.05 0.00 -0.12 0.15 -0.01 0.00 0.00 0.00 14 1 0.21 -0.22 0.06 -0.03 -0.11 0.00 0.00 0.00 -0.10 15 1 -0.21 -0.22 0.06 -0.03 0.11 0.00 0.00 0.00 0.10 16 1 0.01 -0.06 -0.01 -0.49 0.13 -0.01 0.01 0.00 -0.06 16 17 18 A A A Frequencies -- 951.7649 954.0122 959.3315 Red. masses -- 1.5674 1.5648 1.4494 Frc consts -- 0.8365 0.8391 0.7859 IR Inten -- 5.9730 2.6850 0.0429 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.08 2 1 0.08 0.05 0.01 -0.08 -0.16 -0.03 0.00 -0.02 0.42 3 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 0.11 4 1 0.05 -0.07 0.00 -0.11 0.08 0.03 -0.01 0.02 -0.54 5 6 0.04 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 -0.08 6 1 0.08 -0.05 -0.01 0.08 -0.16 -0.03 0.00 -0.02 0.42 7 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 0.11 8 1 0.05 0.07 0.00 0.11 0.08 0.03 0.01 0.02 -0.54 9 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 -0.02 10 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 -0.02 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 -0.01 12 1 0.43 0.04 -0.01 -0.43 -0.04 0.01 -0.02 0.00 0.03 13 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 -0.01 14 1 -0.27 0.45 -0.01 -0.25 0.42 -0.01 -0.02 0.02 0.10 15 1 -0.27 -0.45 0.01 0.25 0.42 -0.01 0.02 0.02 0.10 16 1 0.43 -0.04 0.01 0.43 -0.04 0.01 0.02 0.00 0.03 19 20 21 A A A Frequencies -- 984.0672 1029.2000 1036.8116 Red. masses -- 1.6658 1.3928 1.3614 Frc consts -- 0.9504 0.8692 0.8623 IR Inten -- 0.0001 0.1275 187.7205 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.14 0.00 0.00 -0.01 0.00 0.00 0.01 2 1 0.00 -0.02 0.57 0.00 0.00 0.02 0.00 0.00 -0.01 3 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 -0.01 4 1 -0.01 0.01 -0.37 0.00 0.00 -0.06 0.00 0.00 0.07 5 6 0.00 -0.01 0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 1 0.00 0.02 -0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 7 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 -0.01 -0.01 0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 0.04 10 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 0.04 11 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 0.05 -0.01 0.00 -0.49 0.02 0.00 0.49 13 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 14 1 0.01 -0.01 -0.07 -0.02 0.01 0.49 -0.02 0.00 0.49 15 1 0.01 0.01 0.07 -0.02 -0.01 -0.49 0.02 0.00 0.49 16 1 0.00 0.00 -0.05 -0.01 0.00 0.49 -0.02 0.00 0.49 22 23 24 A A A Frequencies -- 1099.5434 1163.6575 1194.6957 Red. masses -- 1.8763 1.4206 1.0640 Frc consts -- 1.3366 1.1334 0.8948 IR Inten -- 3.3633 16.1228 3.3870 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.01 0.01 0.01 0.00 0.00 0.00 0.00 2 1 0.03 0.34 0.01 0.26 0.50 0.01 0.29 0.56 0.02 3 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 4 1 0.58 0.06 -0.01 -0.31 -0.05 0.00 -0.30 0.01 0.00 5 6 -0.09 -0.16 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.03 -0.34 -0.01 -0.26 0.50 0.01 0.29 -0.56 -0.02 7 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 8 1 0.58 -0.06 0.01 0.31 -0.05 0.00 -0.30 -0.01 0.00 9 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 10 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 11 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 12 1 0.07 0.01 0.00 -0.23 -0.03 0.01 -0.04 0.00 0.00 13 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 -0.01 0.00 0.23 -0.03 0.01 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1267.9803 1314.9776 1330.3105 Red. masses -- 1.3568 1.2486 1.1726 Frc consts -- 1.2852 1.2721 1.2227 IR Inten -- 0.0115 7.4317 33.0016 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 1 0.00 -0.04 0.00 -0.17 -0.33 -0.01 -0.06 -0.04 0.00 3 6 0.01 -0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 4 1 0.67 -0.04 -0.01 -0.16 -0.02 0.00 -0.21 0.02 0.00 5 6 0.00 -0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 6 1 0.00 -0.04 0.00 0.17 -0.33 -0.01 -0.06 0.04 0.00 7 6 -0.01 -0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 8 1 -0.67 -0.04 -0.01 0.16 -0.02 0.00 -0.21 -0.02 0.00 9 6 -0.07 0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 10 6 0.07 0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 11 6 0.01 -0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 12 1 -0.14 -0.02 0.01 -0.43 0.01 0.02 -0.44 0.02 0.02 13 6 -0.01 -0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 14 1 -0.04 0.08 0.00 0.14 -0.34 0.01 -0.18 0.46 -0.01 15 1 0.04 0.08 0.00 -0.14 -0.34 0.01 -0.18 -0.46 0.01 16 1 0.14 -0.02 0.01 0.43 0.01 0.02 -0.44 -0.02 -0.02 28 29 30 A A A Frequencies -- 1354.5790 1378.2278 1414.7099 Red. masses -- 1.5155 1.7747 5.9748 Frc consts -- 1.6384 1.9861 7.0454 IR Inten -- 2.0616 4.2525 23.2055 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 0.01 2 1 0.15 0.32 0.01 0.12 0.12 0.00 -0.25 -0.36 -0.01 3 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 -0.01 4 1 0.20 0.03 0.00 0.53 -0.03 -0.01 -0.09 -0.06 0.00 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 -0.01 6 1 -0.15 0.32 0.01 0.12 -0.12 0.00 -0.25 0.36 0.01 7 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.01 8 1 -0.20 0.03 0.00 0.53 0.03 0.01 -0.09 0.06 0.00 9 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.30 0.01 10 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.30 -0.01 11 6 0.04 0.05 0.00 0.06 0.02 0.00 0.04 -0.02 0.00 12 1 -0.34 0.04 0.01 -0.34 0.04 0.01 -0.23 0.02 0.01 13 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.04 0.02 0.00 14 1 0.15 -0.41 0.01 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 -0.15 -0.41 0.01 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.34 0.04 0.01 -0.34 -0.04 -0.01 -0.23 -0.02 -0.01 31 32 33 A A A Frequencies -- 1715.6411 1748.4156 1748.4694 Red. masses -- 10.1108 9.4652 9.7347 Frc consts -- 17.5344 17.0478 17.5343 IR Inten -- 0.3122 0.9079 1.3537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 -0.01 -0.25 -0.15 0.00 -0.10 -0.10 0.00 2 1 -0.22 -0.05 0.00 -0.05 0.19 0.01 -0.08 0.00 0.00 3 6 0.40 0.18 0.00 0.23 0.11 0.00 0.07 0.06 0.00 4 1 -0.04 0.16 0.01 0.04 0.11 0.00 0.11 0.07 0.00 5 6 -0.31 0.30 0.01 0.25 -0.14 0.00 -0.12 0.11 0.00 6 1 -0.22 0.05 0.00 0.04 0.19 0.01 -0.08 -0.01 0.00 7 6 0.40 -0.18 0.00 -0.22 0.11 0.00 0.08 -0.07 0.00 8 1 -0.04 -0.16 -0.01 -0.03 0.10 0.00 0.11 -0.08 0.00 9 6 -0.14 -0.08 0.00 0.33 0.19 -0.01 0.35 0.30 -0.01 10 6 -0.14 0.08 0.00 -0.30 0.17 -0.01 0.37 -0.31 0.01 11 6 0.07 0.06 0.00 -0.29 -0.18 0.01 -0.30 -0.20 0.01 12 1 0.01 0.06 0.00 0.03 -0.17 0.00 -0.02 -0.18 0.00 13 6 0.07 -0.06 0.00 0.27 -0.16 0.01 -0.32 0.21 -0.01 14 1 0.03 0.01 0.00 0.16 0.09 0.01 -0.18 -0.10 0.00 15 1 0.03 -0.01 0.00 -0.17 0.10 0.01 -0.17 0.09 0.00 16 1 0.01 -0.06 0.00 -0.03 -0.16 0.00 -0.02 0.20 0.00 34 35 36 A A A Frequencies -- 1765.7843 2727.0457 2727.1267 Red. masses -- 9.7931 1.0941 1.0956 Frc consts -- 17.9906 4.7941 4.8010 IR Inten -- 0.0358 37.6879 42.1611 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 1 0.03 -0.20 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.00 3 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 1 0.10 -0.15 -0.01 0.00 -0.09 0.00 0.00 -0.07 0.00 5 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 -0.03 -0.20 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.00 7 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 8 1 -0.10 -0.15 -0.01 0.00 -0.09 0.00 0.00 0.07 0.00 9 6 0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.30 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.19 -0.12 0.01 0.04 -0.05 0.00 0.04 -0.05 0.00 12 1 0.02 -0.12 0.00 0.04 0.46 0.00 0.04 0.47 0.00 13 6 0.19 -0.12 0.01 -0.04 -0.05 0.00 0.04 0.05 0.00 14 1 0.10 0.05 0.00 0.49 0.18 0.02 -0.49 -0.17 -0.02 15 1 -0.10 0.04 0.00 -0.48 0.17 0.02 -0.50 0.18 0.02 16 1 -0.02 -0.12 0.00 -0.04 0.47 0.00 0.04 -0.46 0.00 37 38 39 A A A Frequencies -- 2744.4312 2748.0233 2755.0941 Red. masses -- 1.0701 1.0693 1.0733 Frc consts -- 4.7487 4.7576 4.8001 IR Inten -- 98.9679 38.2920 97.6366 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 1 0.39 -0.20 -0.01 0.32 -0.16 -0.01 -0.49 0.25 0.01 3 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 4 1 0.01 0.54 0.02 0.01 0.61 0.02 0.01 0.44 0.01 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 1 -0.39 -0.20 -0.01 0.32 0.16 0.01 0.49 0.25 0.01 7 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 8 1 -0.01 0.54 0.02 0.01 -0.61 -0.02 -0.01 0.44 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 13 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2763.9596 2781.8864 2788.7539 Red. masses -- 1.0802 1.0543 1.0545 Frc consts -- 4.8621 4.8074 4.8318 IR Inten -- 190.4626 237.4852 116.9452 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 1 0.54 -0.27 -0.01 -0.03 0.02 0.00 -0.06 0.03 0.00 3 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 1 -0.01 -0.35 -0.01 0.00 0.02 0.00 0.00 0.06 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.54 0.27 0.01 0.03 0.02 0.00 -0.06 -0.03 0.00 7 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.01 0.35 0.01 0.00 0.02 0.00 0.00 -0.06 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 12 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.52 0.00 13 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 -0.02 0.43 0.18 0.02 15 1 0.07 -0.03 0.00 0.43 -0.19 -0.02 0.43 -0.18 -0.02 16 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.52 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 561.09462 766.126441326.31726 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00027 Z 0.00000 -0.00027 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) 0.15437 0.11305 0.06530 Rotational constants (GHZ): 3.21646 2.35567 1.36072 Zero-point vibrational energy 325830.4 (Joules/Mol) 77.87534 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 19.16 280.31 484.60 556.21 589.52 (Kelvin) 604.62 683.11 796.69 829.58 856.50 1018.48 1159.23 1176.67 1203.65 1289.42 1369.38 1372.61 1380.26 1415.85 1480.79 1491.74 1582.00 1674.24 1718.90 1824.34 1891.96 1914.02 1948.93 1982.96 2035.45 2468.42 2515.58 2515.65 2540.57 3923.61 3923.72 3948.62 3953.79 3963.96 3976.72 4002.51 4012.39 Zero-point correction= 0.124102 (Hartree/Particle) Thermal correction to Energy= 0.131218 Thermal correction to Enthalpy= 0.132162 Thermal correction to Gibbs Free Energy= 0.091544 Sum of electronic and zero-point Energies= 0.211394 Sum of electronic and thermal Energies= 0.218509 Sum of electronic and thermal Enthalpies= 0.219453 Sum of electronic and thermal Free Energies= 0.178835 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.500 85.488 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.538 17.816 Vibration 1 0.593 1.987 7.442 Vibration 2 0.635 1.847 2.181 Vibration 3 0.718 1.602 1.227 Vibration 4 0.755 1.499 1.013 Vibration 5 0.774 1.449 0.928 Vibration 6 0.783 1.426 0.891 Vibration 7 0.832 1.306 0.724 Vibration 8 0.909 1.132 0.537 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.781451D-42 -42.107098 -96.955176 Total V=0 0.945918D+15 14.975853 34.483177 Vib (Bot) 0.692893D-55 -55.159334 -127.009060 Vib (Bot) 1 0.155612D+02 1.192042 2.744779 Vib (Bot) 2 0.102545D+01 0.010913 0.025128 Vib (Bot) 3 0.552408D+00 -0.257740 -0.593469 Vib (Bot) 4 0.465536D+00 -0.332047 -0.764567 Vib (Bot) 5 0.431881D+00 -0.364636 -0.839605 Vib (Bot) 6 0.417766D+00 -0.379067 -0.872833 Vib (Bot) 7 0.353828D+00 -0.451208 -1.038946 Vib (Bot) 8 0.282398D+00 -0.549139 -1.264439 Vib (Bot) 9 0.265186D+00 -0.576450 -1.327325 Vib (Bot) 10 0.252043D+00 -0.598526 -1.378156 Vib (V=0) 0.838721D+02 1.923618 4.429293 Vib (V=0) 1 0.160692D+02 1.205994 2.776904 Vib (V=0) 2 0.164085D+01 0.215069 0.495215 Vib (V=0) 3 0.124509D+01 0.095200 0.219205 Vib (V=0) 4 0.118317D+01 0.073048 0.168199 Vib (V=0) 5 0.116070D+01 0.064719 0.149021 Vib (V=0) 6 0.115156D+01 0.061286 0.141116 Vib (V=0) 7 0.111253D+01 0.046312 0.106637 Vib (V=0) 8 0.107424D+01 0.031100 0.071611 Vib (V=0) 9 0.106597D+01 0.027745 0.063886 Vib (V=0) 10 0.105993D+01 0.025279 0.058206 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270295D+06 5.431838 12.507270 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071846 0.000243294 -0.000029658 2 1 0.000013030 -0.000001047 0.000072369 3 6 -0.000126108 0.000032433 -0.000009518 4 1 0.000051595 -0.000094583 0.000001704 5 6 0.000072429 -0.000242113 0.000036040 6 1 -0.000005808 0.000022392 0.000069914 7 6 0.000126285 -0.000034926 -0.000012080 8 1 -0.000053364 0.000091527 -0.000020761 9 6 0.000203012 0.000051878 0.000036406 10 6 -0.000198430 -0.000035895 0.000069399 11 6 0.000050783 -0.000036798 -0.000117568 12 1 -0.000007632 -0.000044786 0.000008332 13 6 -0.000062509 0.000000467 -0.000115480 14 1 0.000011780 0.000026707 0.000004132 15 1 -0.000010577 -0.000023416 0.000013238 16 1 0.000007360 0.000044865 -0.000006468 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243294 RMS 0.000082980 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000207221 RMS 0.000052244 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 --- 0.00007 0.00750 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02120 0.02311 0.02338 0.02894 Eigenvalues --- 0.03045 0.04436 0.04448 0.08567 0.08591 Eigenvalues --- 0.10411 0.10598 0.10769 0.10934 0.11206 Eigenvalues --- 0.11220 0.14609 0.14730 0.15333 0.16542 Eigenvalues --- 0.18474 0.26223 0.26369 0.26900 0.26945 Eigenvalues --- 0.27516 0.27961 0.28024 0.28088 0.37847 Eigenvalues --- 0.38707 0.39890 0.42600 0.66316 0.71770 Eigenvalues --- 0.74994 0.76573 Angle between quadratic step and forces= 87.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01938091 RMS(Int)= 0.00008540 Iteration 2 RMS(Cart)= 0.00014679 RMS(Int)= 0.00002221 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002221 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05760 -0.00007 0.00000 -0.00028 -0.00028 2.05732 R2 2.54509 -0.00008 0.00000 -0.00010 -0.00009 2.54500 R3 2.75513 0.00021 0.00000 0.00046 0.00048 2.75561 R4 2.06022 -0.00011 0.00000 -0.00036 -0.00036 2.05986 R5 2.78444 -0.00004 0.00000 -0.00008 -0.00009 2.78435 R6 2.05760 -0.00007 0.00000 -0.00028 -0.00028 2.05732 R7 2.54509 -0.00008 0.00000 -0.00010 -0.00009 2.54500 R8 2.06022 -0.00011 0.00000 -0.00036 -0.00036 2.05986 R9 2.78444 -0.00004 0.00000 -0.00008 -0.00009 2.78435 R10 2.81124 -0.00016 0.00000 -0.00036 -0.00038 2.81086 R11 2.53908 -0.00014 0.00000 -0.00007 -0.00007 2.53901 R12 2.53908 -0.00014 0.00000 -0.00007 -0.00007 2.53901 R13 2.04009 -0.00003 0.00000 -0.00013 -0.00013 2.03996 R14 2.04068 0.00001 0.00000 0.00013 0.00013 2.04082 R15 2.04069 0.00001 0.00000 0.00013 0.00013 2.04082 R16 2.04009 -0.00003 0.00000 -0.00013 -0.00013 2.03996 A1 2.12949 -0.00001 0.00000 -0.00007 -0.00006 2.12943 A2 2.04750 0.00003 0.00000 0.00003 0.00004 2.04754 A3 2.10619 -0.00002 0.00000 0.00003 0.00002 2.10621 A4 2.12068 0.00001 0.00000 -0.00016 -0.00013 2.12055 A5 2.13204 -0.00004 0.00000 0.00012 0.00006 2.13210 A6 2.03046 0.00003 0.00000 0.00005 0.00008 2.03054 A7 2.04750 0.00003 0.00000 0.00003 0.00004 2.04754 A8 2.10619 -0.00001 0.00000 0.00003 0.00002 2.10621 A9 2.12949 -0.00001 0.00000 -0.00007 -0.00006 2.12943 A10 2.12068 0.00001 0.00000 -0.00016 -0.00013 2.12055 A11 2.13204 -0.00004 0.00000 0.00012 0.00006 2.13210 A12 2.03046 0.00003 0.00000 0.00005 0.00008 2.03054 A13 2.04414 0.00005 0.00000 0.00058 0.00048 2.04463 A14 2.09655 0.00001 0.00000 -0.00038 -0.00034 2.09621 A15 2.14248 -0.00007 0.00000 -0.00019 -0.00015 2.14234 A16 2.04414 0.00005 0.00000 0.00058 0.00049 2.04463 A17 2.09655 0.00001 0.00000 -0.00038 -0.00034 2.09621 A18 2.14248 -0.00007 0.00000 -0.00019 -0.00015 2.14234 A19 2.15326 0.00001 0.00000 0.00016 0.00016 2.15342 A20 2.15877 -0.00001 0.00000 -0.00010 -0.00010 2.15867 A21 1.97116 0.00000 0.00000 -0.00006 -0.00006 1.97110 A22 2.15877 -0.00002 0.00000 -0.00011 -0.00011 2.15867 A23 2.15326 0.00001 0.00000 0.00016 0.00016 2.15342 A24 1.97115 0.00001 0.00000 -0.00005 -0.00005 1.97110 D1 0.00034 0.00000 0.00000 -0.00009 -0.00010 0.00025 D2 3.13744 0.00001 0.00000 0.00210 0.00209 3.13954 D3 -3.14127 0.00001 0.00000 0.00019 0.00019 -3.14108 D4 -0.00417 0.00002 0.00000 0.00238 0.00238 -0.00180 D5 -0.01772 0.00001 0.00000 0.00779 0.00779 -0.00993 D6 3.12388 0.00000 0.00000 0.00753 0.00753 3.13142 D7 3.12390 0.00000 0.00000 0.00752 0.00752 3.13142 D8 -0.01769 -0.00002 0.00000 0.00726 0.00726 -0.01042 D9 0.04488 -0.00003 0.00000 -0.02031 -0.02031 0.02457 D10 -3.09311 0.00000 0.00000 -0.02105 -0.02105 -3.11416 D11 -3.10099 -0.00002 0.00000 -0.01823 -0.01823 -3.11921 D12 0.04421 0.00002 0.00000 -0.01897 -0.01896 0.02524 D13 -3.14125 0.00001 0.00000 0.00016 0.00016 -3.14108 D14 -0.00416 0.00002 0.00000 0.00237 0.00237 -0.00180 D15 0.00036 0.00000 0.00000 -0.00011 -0.00011 0.00025 D16 3.13744 0.00001 0.00000 0.00210 0.00210 3.13954 D17 0.04487 -0.00003 0.00000 -0.02030 -0.02030 0.02457 D18 -3.09312 0.00000 0.00000 -0.02103 -0.02103 -3.11416 D19 -3.10101 -0.00002 0.00000 -0.01820 -0.01820 -3.11921 D20 0.04418 0.00002 0.00000 -0.01894 -0.01894 0.02524 D21 -0.06290 0.00003 0.00000 0.02821 0.02821 -0.03469 D22 3.07500 0.00000 0.00000 0.02896 0.02896 3.10396 D23 3.07499 0.00000 0.00000 0.02896 0.02897 3.10396 D24 -0.07030 -0.00004 0.00000 0.02972 0.02972 -0.04058 D25 -0.00550 0.00001 0.00000 0.00225 0.00224 -0.00325 D26 3.13515 -0.00004 0.00000 0.00224 0.00224 3.13739 D27 3.13991 0.00005 0.00000 0.00146 0.00146 3.14137 D28 -0.00263 0.00000 0.00000 0.00146 0.00146 -0.00118 D29 3.13517 -0.00004 0.00000 0.00221 0.00221 3.13739 D30 -0.00548 0.00001 0.00000 0.00222 0.00222 -0.00325 D31 -0.00261 0.00000 0.00000 0.00143 0.00143 -0.00118 D32 3.13993 0.00005 0.00000 0.00144 0.00144 3.14137 Item Value Threshold Converged? 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0.00005159,0.00009458,-0.00000170,-0.00007243,0.00024211,-0.00003604,0 .00000581,-0.00002239,-0.00006991,-0.00012629,0.00003493,0.00001208,0. 00005336,-0.00009153,0.00002076,-0.00020301,-0.00005188,-0.00003641,0. 00019843,0.00003589,-0.00006940,-0.00005078,0.00003680,0.00011757,0.00 000763,0.00004479,-0.00000833,0.00006251,-0.00000047,0.00011548,-0.000 01178,-0.00002671,-0.00000413,0.00001058,0.00002342,-0.00001324,-0.000 00736,-0.00004487,0.00000647|||@ FROM WHENCE IT HAPPENS, THAT THEY WHICH TRUST TO BOOKS, DO AS THEY THAT CAST UP MANY LITTLE SUMMS INTO GREATER, WITHOUT CONSIDERING WETHER THOSE LITTLE SUMMES WERE RIGHTLY CAST UP OR NOT... AND AT LAST FINDING THE ERROUR VISIBLE, AND NOT MISTRUSTING THEIR FIRST GROUNDS, KNOW NOT WHICH WAY TO CLEERE THEMSELVES... BUT SPEND TIME IN FLUTTERING OVER THEIR BOOKES.... AS BIRDS THAT ENTERING BY THE CHIMNEY, AND FINDING THEMSELVES INCLOSED IN A CHAMBER, FLUTTER AT THE FALSE LIGHT OF A GLASSE WINDOW, FOR WANT OF WIT TO CONSIDER WHICH WAY THEY CAME IN.... LEVIATHAN Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 15 16:59:43 2017.