Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1620. 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 09-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Xylyl ene Reactant Optimised PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint ---------------------------------------------------------------------- 1/10=4,14=-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=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-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 0.12384 -0.69659 0. C 1.43483 -1.36909 0.00105 C 1.43483 -2.85655 0.00089 C 0.12384 -3.52904 0.00194 C -1.03443 -2.84191 0.00162 C -1.03443 -1.38373 0.00032 H 0.13939 0.39333 -0.00095 H 0.13939 -4.61896 0.00288 H -2.00172 -3.34149 0.0023 H -2.00172 -0.88414 -0.00036 C 2.56491 -0.64235 0.00225 C 2.56491 -3.58329 -0.00031 H 3.55475 -1.07424 0.00324 H 2.57692 0.43709 0.00236 H 3.55475 -3.1514 -0.0013 H 2.57692 -4.66273 -0.00042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3389 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4956 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1562 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.099 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 122.7447 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1655 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3389 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6782 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0067 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3151 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6782 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3151 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 123.6825 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 123.382 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9355 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 123.6824 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 123.382 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.937 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 0.071 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9942 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0975 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.8944 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.8942 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.1138 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 179.988 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,14) -0.0093 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,13) -0.0035 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,14) 179.9992 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0691 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.937 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.9231 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,8) 0.0708 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,15) -0.0033 calculate D2E/DX2 analytically ! ! D22 D(2,3,12,16) 179.9994 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,15) 179.9885 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,16) -0.0089 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.005 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9943 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9986 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0294 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9714 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9712 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.028 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 0.123839 -0.696594 0.000000 2 6 0 1.434834 -1.369090 0.001045 3 6 0 1.434833 -2.856549 0.000889 4 6 0 0.123837 -3.529044 0.001935 5 6 0 -1.034429 -2.841911 0.001619 6 6 0 -1.034428 -1.383725 0.000317 7 1 0 0.139390 0.393326 -0.000946 8 1 0 0.139387 -4.618963 0.002882 9 1 0 -2.001725 -3.341491 0.002303 10 1 0 -2.001723 -0.884144 -0.000364 11 6 0 2.564913 -0.642346 0.002245 12 6 0 2.564911 -3.583294 -0.000308 13 1 0 3.554749 -1.074236 0.003239 14 1 0 2.576920 0.437087 0.002357 15 1 0 3.554748 -3.151404 -0.001296 16 1 0 2.576917 -4.662726 -0.000423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526681 1.473418 0.000000 5 C 2.438026 2.875146 2.469305 1.346749 0.000000 6 C 1.346749 2.469305 2.875145 2.438027 1.458187 7 H 1.090031 2.187302 3.498552 3.922402 3.441601 8 H 3.922401 3.498551 2.187301 1.090030 2.129732 9 H 3.393156 3.962361 3.470605 2.133821 1.088688 10 H 2.133820 3.470605 3.962360 3.393156 2.183693 11 C 2.441678 1.343591 2.485916 3.780460 4.218216 12 C 3.780459 2.485915 1.343591 2.441678 3.674901 13 H 3.451633 2.140323 2.769601 4.218678 4.917848 14 H 2.702378 2.136969 3.486030 4.663455 4.877876 15 H 4.218676 2.769600 2.140323 3.451633 4.599602 16 H 4.663453 3.486028 2.136968 2.702377 4.044402 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441600 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305024 2.457348 0.000000 11 C 3.674902 2.637383 4.657967 5.304674 4.573034 12 C 4.218216 4.657967 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437925 5.612950 5.936467 4.765462 15 H 4.917848 4.922376 3.717316 5.559725 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020400 1.800069 0.000000 15 H 2.697250 1.079957 2.077173 3.719332 0.000000 16 H 4.020399 1.079499 3.719332 5.099814 1.800069 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 0.690599 -1.416225 -0.000968 2 6 0 -0.620396 -0.743729 0.000077 3 6 0 -0.620395 0.743730 -0.000079 4 6 0 0.690601 1.416225 0.000967 5 6 0 1.848867 0.729092 0.000651 6 6 0 1.848866 -0.729094 -0.000651 7 1 0 0.675048 -2.506145 -0.001914 8 1 0 0.675051 2.506144 0.001914 9 1 0 2.816163 1.228672 0.001335 10 1 0 2.816161 -1.228675 -0.001332 11 6 0 -1.750475 -1.470473 0.001277 12 6 0 -1.750473 1.470475 -0.001276 13 1 0 -2.740311 -1.038583 0.002271 14 1 0 -1.762482 -2.549906 0.001389 15 1 0 -2.740310 1.038585 -0.002264 16 1 0 -1.762479 2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180000 2.3557958 1.3601063 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.305042903172 -2.676277515311 -0.001829119916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.172378653167 -1.405444337099 0.000145643893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172376862434 1.405445806797 -0.000149153384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.305046494119 2.676277269781 0.001827500151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.493852068882 1.377784159998 0.001230346693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.493850276201 -1.377788030810 -0.001230076732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.275655844616 -4.735927823100 -0.003616800838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.275661180216 4.735925685775 0.003617070799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.321776565069 2.321853605841 0.002522919368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.321772949159 -2.321859237628 -0.002516980229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.307918423326 -2.778791541026 0.002413315252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.307914839599 2.778794750032 -0.002411155565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.178437408540 -1.962637787370 0.004291703028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.330608293165 -4.818624290624 0.002624964579 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 -5.178435657053 1.962640864624 -0.004278204984 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 -3.330602963389 4.818625608306 -0.002628474070 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 186.6671231140 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) = 0.872904796394E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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= 48 RMS=1.38D-02 Max=7.76D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=1.55D-03 Max=1.83D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=2.41D-04 Max=2.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=5.42D-05 Max=4.51D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=8.37D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.29D-06 Max=1.71D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 40 RMS=4.71D-07 Max=3.62D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 30 RMS=7.54D-08 Max=7.51D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 6 RMS=1.46D-08 Max=1.27D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.35D-09 Max=1.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.35014 0.13724 0.37812 -0.28293 -0.21154 2 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 3 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01200 4 1PZ 0.00011 -0.00001 0.00006 0.00008 -0.00002 5 2 C 1S 0.39200 -0.30080 0.30430 0.14478 -0.16613 6 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01646 -0.20405 -0.09606 -0.06974 8 1PZ -0.00001 -0.00010 0.00004 0.00022 0.00018 9 3 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 10 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00001 0.00010 0.00004 0.00022 -0.00018 13 4 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21154 14 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 15 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01200 16 1PZ -0.00011 0.00001 0.00006 0.00008 0.00002 17 5 C 1S 0.33428 0.36962 -0.17346 0.28918 0.28445 18 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 19 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 20 1PZ -0.00006 -0.00006 -0.00006 0.00016 -0.00009 21 6 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28445 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 24 1PZ 0.00006 0.00006 -0.00006 0.00016 0.00009 25 7 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 26 8 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09872 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 30 1PX 0.08808 -0.06596 0.11074 0.03694 -0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00962 32 1PZ -0.00009 0.00010 -0.00010 -0.00002 0.00008 33 12 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 34 1PX 0.08808 -0.06596 -0.11074 -0.03694 -0.10976 35 1PY -0.06204 0.08584 0.00853 0.00932 0.00962 36 1PZ 0.00009 -0.00010 -0.00010 -0.00002 -0.00008 37 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 38 14 H 1S 0.06310 -0.11399 0.13960 0.15523 0.14322 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15523 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.27467 -0.14275 0.00849 0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28397 -0.02425 3 1PY 0.20850 0.01813 -0.28320 -0.09945 -0.21997 4 1PZ 0.00013 -0.00005 -0.00020 -0.00027 -0.00033 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 0.08051 8 1PZ 0.00001 0.00028 0.00000 0.00001 -0.00040 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 0.08052 12 1PZ -0.00001 0.00028 0.00000 -0.00001 -0.00040 13 4 C 1S -0.27467 0.14275 0.00849 0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28397 0.02425 15 1PY -0.20850 0.01813 0.28320 0.09945 -0.21997 16 1PZ -0.00013 -0.00005 0.00020 0.00027 -0.00033 17 5 C 1S 0.09115 -0.23902 0.02955 -0.02954 0.18601 18 1PX 0.10723 -0.08586 0.35388 -0.11228 0.14405 19 1PY -0.20439 -0.14436 0.13955 0.30650 0.08102 20 1PZ -0.00015 -0.00016 0.00016 0.00029 0.00004 21 6 C 1S 0.09115 0.23902 0.02955 -0.02954 -0.18601 22 1PX 0.10723 0.08586 0.35388 -0.11229 -0.14405 23 1PY 0.20440 -0.14436 -0.13955 -0.30650 0.08102 24 1PZ 0.00015 -0.00016 -0.00016 -0.00029 0.00004 25 7 H 1S -0.25025 -0.07866 0.18662 0.09022 0.24463 26 8 H 1S -0.25025 0.07866 0.18662 0.09022 -0.24463 27 9 H 1S 0.04313 -0.19636 0.26435 0.01026 0.20805 28 10 H 1S 0.04313 0.19636 0.26435 0.01026 -0.20805 29 11 C 1S -0.17155 0.25638 -0.08905 -0.03321 0.03288 30 1PX 0.05835 -0.21607 0.26024 -0.18565 -0.26359 31 1PY 0.17951 -0.06772 0.09438 0.29042 -0.24923 32 1PZ -0.00007 0.00029 -0.00032 0.00009 0.00018 33 12 C 1S -0.17155 -0.25638 -0.08905 -0.03321 -0.03288 34 1PX 0.05834 0.21607 0.26024 -0.18565 0.26359 35 1PY -0.17951 -0.06772 -0.09438 -0.29042 -0.24923 36 1PZ 0.00007 0.00029 0.00032 -0.00008 0.00018 37 13 H 1S -0.07728 0.21246 -0.18370 0.17961 0.11030 38 14 H 1S -0.18708 0.16679 -0.10404 -0.19948 0.19282 39 15 H 1S -0.07728 -0.21246 -0.18370 0.17961 -0.11030 40 16 H 1S -0.18708 -0.16679 -0.10404 -0.19948 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.06600 -0.02590 0.07048 -0.00013 -0.07025 2 1PX 0.03295 0.20803 0.10470 0.00017 0.19900 3 1PY 0.45477 0.05473 -0.10560 -0.00044 0.16508 4 1PZ 0.00056 0.00012 0.00069 0.36468 0.00011 5 2 C 1S 0.04423 -0.05556 0.00972 -0.00024 0.06539 6 1PX 0.17413 -0.31506 -0.15116 0.00038 -0.01676 7 1PY 0.01938 -0.23685 0.04274 -0.00005 0.17649 8 1PZ 0.00008 0.00029 0.00130 0.41189 0.00012 9 3 C 1S -0.04423 -0.05556 -0.00972 0.00024 0.06539 10 1PX -0.17413 -0.31507 0.15116 -0.00038 -0.01676 11 1PY 0.01938 0.23685 0.04274 -0.00005 -0.17649 12 1PZ 0.00008 -0.00029 0.00130 0.41189 -0.00010 13 4 C 1S -0.06600 -0.02591 -0.07048 0.00013 -0.07025 14 1PX -0.03296 0.20803 -0.10469 -0.00017 0.19900 15 1PY 0.45477 -0.05472 -0.10560 -0.00044 -0.16508 16 1PZ 0.00056 -0.00012 0.00068 0.36468 -0.00010 17 5 C 1S -0.02979 0.05117 0.06319 -0.00001 -0.01585 18 1PX 0.30936 -0.28029 0.13710 -0.00019 -0.01294 19 1PY 0.02599 -0.07377 0.01608 -0.00033 0.39485 20 1PZ 0.00032 -0.00016 0.00081 0.35648 0.00035 21 6 C 1S 0.02979 0.05117 -0.06319 0.00001 -0.01585 22 1PX -0.30936 -0.28029 -0.13710 0.00019 -0.01294 23 1PY 0.02599 0.07377 0.01607 -0.00032 -0.39485 24 1PZ 0.00032 0.00016 0.00081 0.35648 -0.00034 25 7 H 1S -0.29603 -0.06036 0.10467 0.00006 -0.16438 26 8 H 1S 0.29603 -0.06035 -0.10467 -0.00006 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13434 -0.00008 0.12225 28 10 H 1S -0.19271 -0.18435 -0.13434 0.00007 0.12225 29 11 C 1S 0.02313 0.02342 0.03965 -0.00018 0.02882 30 1PX -0.14705 0.33692 -0.17545 0.00104 0.13741 31 1PY -0.02951 0.12028 0.45639 -0.00128 -0.29349 32 1PZ 0.00031 -0.00037 0.00089 0.26511 -0.00001 33 12 C 1S -0.02313 0.02342 -0.03965 0.00018 0.02881 34 1PX 0.14705 0.33692 0.17545 -0.00104 0.13741 35 1PY -0.02951 -0.12028 0.45639 -0.00129 0.29349 36 1PZ 0.00031 0.00037 0.00089 0.26511 0.00002 37 13 H 1S 0.09668 -0.18693 0.24680 -0.00091 -0.18450 38 14 H 1S 0.02596 -0.08294 -0.30747 0.00087 0.23307 39 15 H 1S -0.09668 -0.18693 -0.24680 0.00091 -0.18450 40 16 H 1S -0.02596 -0.08294 0.30747 -0.00088 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02342 -0.02986 -0.00008 0.00006 -0.00002 2 1PX 0.34208 0.11534 0.00022 -0.00033 -0.00008 3 1PY -0.04999 -0.29127 -0.00023 0.00087 0.00024 4 1PZ -0.00061 -0.00092 0.22556 -0.43020 -0.36637 5 2 C 1S -0.06393 0.02316 -0.00001 -0.00005 -0.00004 6 1PX -0.29204 -0.12196 -0.00046 -0.00013 0.00015 7 1PY 0.01289 0.37176 -0.00004 -0.00063 -0.00005 8 1PZ -0.00006 -0.00049 -0.36022 -0.34969 0.23240 9 3 C 1S 0.06393 0.02316 0.00001 -0.00005 -0.00004 10 1PX 0.29204 -0.12196 0.00046 -0.00013 0.00015 11 1PY 0.01289 -0.37176 -0.00003 0.00063 0.00005 12 1PZ -0.00006 0.00049 -0.36023 0.34968 -0.23240 13 4 C 1S 0.02342 -0.02986 0.00008 0.00006 -0.00002 14 1PX -0.34208 0.11534 -0.00023 -0.00033 -0.00008 15 1PY -0.04999 0.29127 -0.00023 -0.00087 -0.00024 16 1PZ -0.00061 0.00092 0.22555 0.43021 0.36637 17 5 C 1S 0.02577 0.01980 -0.00003 0.00001 -0.00001 18 1PX 0.29237 -0.06094 -0.00001 -0.00003 -0.00004 19 1PY -0.00807 -0.28095 -0.00043 0.00016 -0.00032 20 1PZ -0.00046 0.00008 0.44475 0.26139 0.32264 21 6 C 1S -0.02577 0.01980 0.00003 0.00001 -0.00001 22 1PX -0.29237 -0.06094 0.00001 -0.00003 -0.00004 23 1PY -0.00807 0.28095 -0.00043 -0.00016 0.00032 24 1PZ -0.00047 -0.00008 0.44476 -0.26138 -0.32264 25 7 H 1S 0.02508 0.24152 -0.00003 -0.00042 0.00006 26 8 H 1S -0.02508 0.24152 0.00002 -0.00042 0.00006 27 9 H 1S 0.23253 -0.14932 0.00005 0.00021 0.00001 28 10 H 1S -0.23253 -0.14932 -0.00005 0.00021 0.00001 29 11 C 1S 0.03691 -0.02482 0.00007 0.00004 0.00007 30 1PX 0.30504 0.02256 -0.00034 -0.00031 0.00054 31 1PY -0.06929 -0.20296 0.00012 0.00013 0.00013 32 1PZ -0.00061 -0.00047 -0.34864 -0.35259 0.45571 33 12 C 1S -0.03691 -0.02482 -0.00007 0.00004 0.00007 34 1PX -0.30504 0.02256 0.00034 -0.00031 0.00054 35 1PY -0.06929 0.20296 0.00012 -0.00013 -0.00013 36 1PZ -0.00061 0.00047 -0.34865 0.35258 -0.45571 37 13 H 1S -0.21117 -0.11551 0.00005 0.00008 -0.00001 38 14 H 1S 0.07535 0.16740 -0.00009 -0.00015 -0.00004 39 15 H 1S 0.21117 -0.11551 -0.00004 0.00008 -0.00001 40 16 H 1S -0.07535 0.16740 0.00009 -0.00015 -0.00004 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00006 -0.00008 0.00007 -0.00007 0.06725 2 1PX -0.00005 0.00025 -0.00014 0.00017 -0.08138 3 1PY 0.00028 -0.00044 0.00027 0.00027 0.18337 4 1PZ -0.36676 0.42616 -0.24834 -0.34502 0.00033 5 2 C 1S 0.00005 -0.00001 -0.00002 -0.00003 0.11685 6 1PX -0.00022 -0.00028 -0.00037 0.00063 -0.11671 7 1PY 0.00003 -0.00018 -0.00007 0.00003 0.49728 8 1PZ -0.24650 -0.37395 -0.35489 0.44469 -0.00007 9 3 C 1S -0.00004 0.00001 -0.00002 -0.00003 -0.11684 10 1PX 0.00022 0.00028 -0.00037 0.00063 0.11671 11 1PY 0.00003 -0.00018 0.00007 -0.00003 0.49728 12 1PZ -0.24650 -0.37391 0.35493 -0.44469 -0.00007 13 4 C 1S 0.00006 0.00008 0.00007 -0.00007 -0.06726 14 1PX 0.00005 -0.00025 -0.00014 0.00017 0.08138 15 1PY 0.00028 -0.00044 -0.00027 -0.00027 0.18337 16 1PZ -0.36676 0.42618 0.24830 0.34502 0.00033 17 5 C 1S -0.00002 -0.00002 0.00004 -0.00008 -0.08021 18 1PX -0.00006 0.00010 0.00007 0.00021 -0.02048 19 1PY -0.00032 0.00017 0.00044 0.00024 0.29187 20 1PZ 0.33205 -0.25470 -0.46476 -0.33401 0.00020 21 6 C 1S 0.00002 0.00002 0.00004 -0.00008 0.08021 22 1PX 0.00006 -0.00010 0.00007 0.00021 0.02048 23 1PY -0.00032 0.00017 -0.00044 -0.00024 0.29187 24 1PZ 0.33205 -0.25465 0.46479 0.33401 0.00020 25 7 H 1S -0.00002 -0.00006 -0.00010 0.00010 0.19881 26 8 H 1S 0.00002 0.00006 -0.00010 0.00010 -0.19881 27 9 H 1S 0.00000 0.00006 -0.00003 -0.00007 -0.07614 28 10 H 1S 0.00000 -0.00006 -0.00003 -0.00007 0.07614 29 11 C 1S 0.00005 0.00000 -0.00002 0.00016 0.01468 30 1PX 0.00055 0.00037 0.00028 -0.00008 0.01446 31 1PY 0.00007 0.00004 0.00000 0.00008 0.10419 32 1PZ 0.44099 0.33720 0.31040 -0.26767 0.00005 33 12 C 1S -0.00005 0.00000 -0.00002 0.00016 -0.01468 34 1PX -0.00054 -0.00037 0.00028 -0.00008 -0.01446 35 1PY 0.00007 0.00004 0.00000 -0.00008 0.10419 36 1PZ 0.44099 0.33717 -0.31043 0.26767 0.00005 37 13 H 1S -0.00001 0.00006 -0.00001 0.00002 -0.09178 38 14 H 1S 0.00001 -0.00005 0.00001 -0.00003 0.15361 39 15 H 1S 0.00001 -0.00006 -0.00001 0.00002 0.09178 40 16 H 1S -0.00001 0.00005 0.00001 -0.00004 -0.15361 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 1 1 C 1S -0.17193 -0.11849 -0.15499 0.27683 0.20990 2 1PX 0.39284 0.16420 0.36035 0.15759 0.21168 3 1PY -0.15109 -0.12359 -0.02857 0.28533 0.10622 4 1PZ -0.00010 -0.00012 -0.00018 0.00030 0.00006 5 2 C 1S 0.15666 0.38187 0.19688 -0.19125 -0.22529 6 1PX 0.40170 0.17096 0.25986 0.01507 0.23259 7 1PY -0.11703 0.27452 -0.14156 0.12323 0.07170 8 1PZ -0.00069 -0.00011 -0.00013 -0.00019 -0.00021 9 3 C 1S 0.15666 -0.38187 -0.19688 -0.19125 0.22529 10 1PX 0.40170 -0.17096 -0.25986 0.01507 -0.23259 11 1PY 0.11702 0.27452 -0.14156 -0.12323 0.07169 12 1PZ 0.00069 -0.00011 -0.00013 0.00019 -0.00021 13 4 C 1S -0.17193 0.11849 0.15499 0.27683 -0.20990 14 1PX 0.39285 -0.16419 -0.36035 0.15759 -0.21168 15 1PY 0.15109 -0.12359 -0.02857 -0.28533 0.10622 16 1PZ 0.00010 -0.00012 -0.00018 -0.00030 0.00006 17 5 C 1S 0.00991 0.18148 -0.15368 -0.17692 0.34074 18 1PX 0.12789 -0.03524 -0.12017 0.35714 -0.15425 19 1PY -0.01622 -0.36604 0.37413 -0.11152 0.03257 20 1PZ 0.00013 -0.00035 0.00033 0.00007 0.00000 21 6 C 1S 0.00991 -0.18148 0.15368 -0.17692 -0.34074 22 1PX 0.12789 0.03524 0.12017 0.35714 0.15425 23 1PY 0.01622 -0.36604 0.37413 0.11152 0.03257 24 1PZ -0.00013 -0.00035 0.00033 -0.00007 0.00000 25 7 H 1S -0.00560 -0.03586 0.13242 0.06890 -0.06645 26 8 H 1S -0.00560 0.03586 -0.13242 0.06890 0.06646 27 9 H 1S -0.16745 0.07649 0.07826 -0.12999 -0.15806 28 10 H 1S -0.16745 -0.07649 -0.07826 -0.12999 0.15807 29 11 C 1S 0.05397 -0.06419 -0.03830 0.12453 0.16854 30 1PX 0.15191 -0.03533 0.01821 0.07721 0.26127 31 1PY 0.01332 0.01907 -0.05302 0.17328 0.14089 32 1PZ 0.00000 -0.00001 -0.00006 -0.00003 -0.00029 33 12 C 1S 0.05397 0.06419 0.03830 0.12453 -0.16854 34 1PX 0.15191 0.03533 -0.01821 0.07721 -0.26127 35 1PY -0.01332 0.01907 -0.05302 -0.17328 0.14089 36 1PZ 0.00000 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0.18370 0.09762 -0.03303 -0.07291 15 1PY -0.10584 -0.07669 -0.31517 0.10431 -0.15764 16 1PZ -0.00017 0.00000 -0.00022 0.00007 -0.00016 17 5 C 1S -0.12849 -0.30602 -0.08776 -0.07220 -0.08816 18 1PX -0.24493 -0.04471 0.07047 0.02757 -0.25971 19 1PY -0.06881 -0.11275 -0.03342 -0.06902 0.10069 20 1PZ -0.00012 -0.00012 -0.00003 -0.00005 0.00004 21 6 C 1S -0.12849 0.30602 -0.08776 -0.07219 0.08816 22 1PX -0.24493 0.04471 0.07047 0.02758 0.25972 23 1PY 0.06881 -0.11275 0.03341 0.06903 0.10069 24 1PZ 0.00012 -0.00011 0.00003 0.00005 0.00004 25 7 H 1S 0.24059 0.02313 0.35731 -0.26344 -0.31065 26 8 H 1S 0.24059 -0.02313 0.35730 -0.26342 0.31068 27 9 H 1S 0.33587 0.30950 0.01569 0.05897 0.21653 28 10 H 1S 0.33587 -0.30950 0.01569 0.05896 -0.21654 29 11 C 1S 0.10842 0.09440 -0.08031 -0.02378 -0.01533 30 1PX 0.26003 0.27727 -0.04058 0.30884 -0.18292 31 1PY 0.15051 0.15909 -0.31134 -0.23098 0.19498 32 1PZ -0.00021 -0.00033 0.00008 -0.00030 0.00018 33 12 C 1S 0.10843 -0.09440 -0.08031 -0.02379 0.01532 34 1PX 0.26003 -0.27728 -0.04058 0.30885 0.18290 35 1PY -0.15051 0.15908 0.31133 0.23099 0.19497 36 1PZ 0.00021 -0.00033 -0.00008 0.00030 0.00018 37 13 H 1S 0.08090 0.11749 0.14973 0.34662 -0.24100 38 14 H 1S 0.05271 0.06953 -0.24823 -0.19809 0.21132 39 15 H 1S 0.08090 -0.11750 0.14972 0.34663 0.24099 40 16 H 1S 0.05271 -0.06952 -0.24822 -0.19810 -0.21130 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11379 -0.02155 -0.19937 -0.08227 0.10520 2 1PX 0.19609 -0.05009 0.02005 -0.17393 0.01005 3 1PY -0.09221 -0.33533 0.13876 -0.00874 0.08480 4 1PZ -0.00013 -0.00027 0.00009 0.00009 0.00005 5 2 C 1S 0.09611 0.03256 -0.08514 -0.14635 0.00818 6 1PX 0.03172 0.10865 0.09600 0.10369 -0.20770 7 1PY -0.05694 0.05354 -0.23320 0.14374 -0.06724 8 1PZ -0.00006 -0.00005 -0.00006 -0.00016 0.00014 9 3 C 1S 0.09610 -0.03256 0.08517 -0.14634 -0.00818 10 1PX 0.03173 -0.10865 -0.09602 0.10368 0.20770 11 1PY 0.05695 0.05355 -0.23318 -0.14377 -0.06724 12 1PZ 0.00006 -0.00005 -0.00006 0.00016 0.00014 13 4 C 1S 0.11378 0.02155 0.19938 -0.08225 -0.10520 14 1PX 0.19608 0.05009 -0.02002 -0.17393 -0.01005 15 1PY 0.09221 -0.33534 0.13877 0.00876 0.08480 16 1PZ 0.00013 -0.00027 0.00009 -0.00009 0.00005 17 5 C 1S -0.24830 -0.05360 0.06213 0.18693 0.04203 18 1PX -0.08766 0.35072 0.11599 0.01893 -0.11729 19 1PY -0.19802 0.18095 -0.07331 0.14413 -0.00904 20 1PZ -0.00020 0.00023 -0.00004 0.00015 -0.00002 21 6 C 1S -0.24830 0.05360 -0.06217 0.18693 -0.04203 22 1PX -0.08765 -0.35072 -0.11599 0.01891 0.11729 23 1PY 0.19803 0.18095 -0.07328 -0.14413 -0.00904 24 1PZ 0.00020 0.00023 -0.00004 -0.00015 -0.00002 25 7 H 1S -0.14644 -0.27268 0.23717 0.05978 -0.01442 26 8 H 1S -0.14643 0.27269 -0.23719 0.05975 0.01442 27 9 H 1S 0.30491 -0.29382 -0.09542 -0.18663 0.05402 28 10 H 1S 0.30491 0.29382 0.09546 -0.18662 -0.05402 29 11 C 1S 0.20607 -0.06922 -0.08294 0.38036 -0.39848 30 1PX -0.20722 0.08770 -0.11245 0.02676 0.15500 31 1PY -0.08696 0.09539 0.33596 -0.10352 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0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07583 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 C 1S 0.00000 0.00000 1.12373 34 1PX 0.00000 0.00000 0.00000 1.07583 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11880 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04766 37 13 H 1S 0.00000 0.84179 38 14 H 1S 0.00000 0.00000 0.84360 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.11381 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00633 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.11381 14 1PX 0.97901 15 1PY 1.07028 16 1PZ 1.00633 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04554 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12373 30 1PX 1.07583 31 1PY 1.11880 32 1PZ 1.04766 33 12 C 1S 1.12373 34 1PX 1.07583 35 1PY 1.11880 36 1PZ 1.04766 37 13 H 1S 0.84179 38 14 H 1S 0.84360 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366011 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169427 2 C 0.062113 3 C 0.062112 4 C -0.169427 5 C -0.138147 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 C -0.366011 13 H 0.158205 14 H 0.156403 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062113 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051403 12 C -0.051403 APT charges: 1 1 C -0.169427 2 C 0.062113 3 C 0.062112 4 C -0.169427 5 C -0.138147 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 C -0.366011 13 H 0.158205 14 H 0.156403 15 H 0.158205 16 H 0.156403 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062113 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051403 12 C -0.051403 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671231140D+02 E-N=-3.231312525123D+02 KE=-2.480824011776D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009419 -1.000129 3 O -0.986898 -0.982690 4 O -0.899553 -0.888582 5 O -0.832936 -0.832211 6 O -0.764127 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604289 9 O -0.602198 -0.556585 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476455 13 O -0.503336 -0.506243 14 O -0.489487 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419222 18 O -0.396354 -0.399900 19 O -0.394916 -0.395012 20 O -0.315702 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192307 27 V 0.157606 -0.207697 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206631 32 V 0.214878 -0.188860 33 V 0.217908 -0.200720 34 V 0.220573 -0.217471 35 V 0.222265 -0.214184 36 V 0.225200 -0.215837 37 V 0.227154 -0.182115 38 V 0.230282 -0.198173 39 V 0.231217 -0.221337 40 V 0.242845 -0.220054 Total kinetic energy from orbitals=-2.480824011776D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 84.768 0.000 65.481 0.000 -0.008 8.422 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002118 0.000000519 -0.000000094 2 6 -0.000000797 -0.000001510 -0.000000150 3 6 -0.000001178 0.000001629 0.000000391 4 6 0.000002169 0.000000262 -0.000000070 5 6 -0.000001264 0.000000773 0.000000027 6 6 -0.000001223 -0.000001049 0.000000077 7 1 -0.000000061 0.000000133 0.000000031 8 1 -0.000000080 -0.000000593 -0.000000055 9 1 0.000000034 -0.000000068 -0.000000047 10 1 -0.000000149 0.000000185 -0.000000024 11 6 -0.000000082 0.000001094 -0.000000034 12 6 0.000000549 -0.000000679 0.000000002 13 1 0.000000208 -0.000000132 -0.000000071 14 1 -0.000000080 -0.000000143 0.000000084 15 1 -0.000000154 -0.000000066 -0.000000066 16 1 -0.000000010 -0.000000356 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002169 RMS 0.000000709 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001440 RMS 0.000000385 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71791 Eigenvalues --- 0.75016 0.76602 RFO step: Lambda= 0.00000000D+00 EMin= 1.59296324D-05 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102115 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09612 A6 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A9 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00121 0.00000 0.00000 -0.00099 -0.00099 0.00021 D2 -3.14025 0.00000 0.00000 -0.00111 -0.00111 -3.14136 D3 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D4 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D5 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D6 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00170 0.00000 0.00000 0.00140 0.00140 -0.00030 D10 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D11 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D12 -0.00199 0.00000 0.00000 0.00164 0.00164 -0.00035 D13 3.14138 0.00000 0.00000 0.00017 0.00017 3.14156 D14 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D15 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00121 0.00000 0.00000 -0.00099 -0.00099 0.00021 D18 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D19 -3.14025 0.00000 0.00000 -0.00110 -0.00110 -3.14136 D20 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D21 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 3.14139 0.00000 0.00000 0.00017 0.00017 3.14156 D24 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D25 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D26 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00051 0.00000 0.00000 0.00042 0.00042 -0.00009 D30 3.14109 0.00000 0.00000 0.00041 0.00041 3.14150 D31 3.14109 0.00000 0.00000 0.00041 0.00041 3.14150 D32 -0.00049 0.00000 0.00000 0.00040 0.00040 -0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003569 0.001800 NO RMS Displacement 0.001021 0.001200 YES Predicted change in Energy=-1.638875D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3389 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4956 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.099 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.7447 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3151 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6782 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3151 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.6825 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.382 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.937 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.071 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9942 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9986 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0975 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.8944 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.8942 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.1138 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 179.988 -DE/DX = 0.0 ! ! D14 D(1,2,11,14) -0.0093 -DE/DX = 0.0 ! ! D15 D(3,2,11,13) -0.0035 -DE/DX = 0.0 ! ! D16 D(3,2,11,14) 179.9992 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0691 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.937 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9231 -DE/DX = 0.0 ! ! D20 D(12,3,4,8) 0.0708 -DE/DX = 0.0 ! ! D21 D(2,3,12,15) -0.0033 -DE/DX = 0.0 ! ! D22 D(2,3,12,16) 179.9994 -DE/DX = 0.0 ! ! D23 D(4,3,12,15) 179.9885 -DE/DX = 0.0 ! ! D24 D(4,3,12,16) -0.0089 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9943 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9986 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0294 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9714 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9712 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.123839 -0.696594 0.000000 2 6 0 1.434834 -1.369090 0.001045 3 6 0 1.434833 -2.856549 0.000889 4 6 0 0.123837 -3.529044 0.001935 5 6 0 -1.034429 -2.841911 0.001619 6 6 0 -1.034428 -1.383725 0.000317 7 1 0 0.139390 0.393326 -0.000946 8 1 0 0.139387 -4.618963 0.002882 9 1 0 -2.001725 -3.341491 0.002303 10 1 0 -2.001723 -0.884144 -0.000364 11 6 0 2.564913 -0.642346 0.002245 12 6 0 2.564911 -3.583294 -0.000308 13 1 0 3.554749 -1.074236 0.003239 14 1 0 2.576920 0.437087 0.002357 15 1 0 3.554748 -3.151404 -0.001296 16 1 0 2.576917 -4.662726 -0.000423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526681 1.473418 0.000000 5 C 2.438026 2.875146 2.469305 1.346749 0.000000 6 C 1.346749 2.469305 2.875145 2.438027 1.458187 7 H 1.090031 2.187302 3.498552 3.922402 3.441601 8 H 3.922401 3.498551 2.187301 1.090030 2.129732 9 H 3.393156 3.962361 3.470605 2.133821 1.088688 10 H 2.133820 3.470605 3.962360 3.393156 2.183693 11 C 2.441678 1.343591 2.485916 3.780460 4.218216 12 C 3.780459 2.485915 1.343591 2.441678 3.674901 13 H 3.451633 2.140323 2.769601 4.218678 4.917848 14 H 2.702378 2.136969 3.486030 4.663455 4.877876 15 H 4.218676 2.769600 2.140323 3.451633 4.599602 16 H 4.663453 3.486028 2.136968 2.702377 4.044402 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441600 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305024 2.457348 0.000000 11 C 3.674902 2.637383 4.657967 5.304674 4.573034 12 C 4.218216 4.657967 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437925 5.612950 5.936467 4.765462 15 H 4.917848 4.922376 3.717316 5.559725 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020400 1.800069 0.000000 15 H 2.697250 1.079957 2.077173 3.719332 0.000000 16 H 4.020399 1.079499 3.719332 5.099814 1.800069 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 0.690599 -1.416225 -0.000968 2 6 0 -0.620396 -0.743729 0.000077 3 6 0 -0.620395 0.743730 -0.000079 4 6 0 0.690601 1.416225 0.000967 5 6 0 1.848867 0.729092 0.000651 6 6 0 1.848866 -0.729094 -0.000651 7 1 0 0.675048 -2.506145 -0.001914 8 1 0 0.675051 2.506144 0.001914 9 1 0 2.816163 1.228672 0.001335 10 1 0 2.816161 -1.228675 -0.001332 11 6 0 -1.750475 -1.470473 0.001277 12 6 0 -1.750473 1.470475 -0.001276 13 1 0 -2.740311 -1.038583 0.002271 14 1 0 -1.762482 -2.549906 0.001389 15 1 0 -2.740310 1.038585 -0.002264 16 1 0 -1.762479 2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180000 2.3557958 1.3601063 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RPM6|ZDO|C8H8|JH6415|09-Feb-2018|0 ||# opt=calcfc freq pm6 geom=connectivity integral=grid=ultrafine pop= full gfprint||Title Card Required||0,1|C,0.12383901,-0.69659442,0.|C,1 .43483401,-1.36909042,0.001045|C,1.43483301,-2.85654942,0.000889|C,0.1 2383701,-3.52904442,0.001935|C,-1.03442899,-2.84191142,0.001619|C,-1.0 3442799,-1.38372542,0.000317|H,0.13939001,0.39332558,-0.000946|H,0.139 38701,-4.61896342,0.002882|H,-2.00172499,-3.34149142,0.002303|H,-2.001 72299,-0.88414442,-0.000364|C,2.56491301,-0.64234642,0.002245|C,2.5649 1101,-3.58329442,-0.000308|H,3.55474901,-1.07423642,0.003239|H,2.57692 001,0.43708658,0.002357|H,3.55474801,-3.15140442,-0.001296|H,2.5769170 1,-4.66272642,-0.000423||Version=EM64W-G09RevD.01|State=1-A|HF=0.08729 05|RMSD=5.762e-009|RMSF=7.092e-007|Dipole=-0.0971174,0.0000011,0.00000 19|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C8H8)]||@ A people that values its privileges above its principles soon loses both. -- Dwight D. Eisenhower Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 09 13:40:55 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Xylylene Reactant Optimised PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.12383901,-0.69659442,0. C,0,1.43483401,-1.36909042,0.001045 C,0,1.43483301,-2.85654942,0.000889 C,0,0.12383701,-3.52904442,0.001935 C,0,-1.03442899,-2.84191142,0.001619 C,0,-1.03442799,-1.38372542,0.000317 H,0,0.13939001,0.39332558,-0.000946 H,0,0.13938701,-4.61896342,0.002882 H,0,-2.00172499,-3.34149142,0.002303 H,0,-2.00172299,-0.88414442,-0.000364 C,0,2.56491301,-0.64234642,0.002245 C,0,2.56491101,-3.58329442,-0.000308 H,0,3.55474901,-1.07423642,0.003239 H,0,2.57692001,0.43708658,0.002357 H,0,3.55474801,-3.15140442,-0.001296 H,0,2.57691701,-4.66272642,-0.000423 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3467 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.09 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4875 calculate D2E/DX2 analytically ! ! R5 R(2,11) 1.3436 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4734 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.3467 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.09 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4582 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.0887 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 122.1656 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.3389 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.4956 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.1562 calculate D2E/DX2 analytically ! ! A5 A(1,2,11) 120.099 calculate D2E/DX2 analytically ! ! A6 A(3,2,11) 122.7447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1563 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 122.7447 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.099 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 122.1655 calculate D2E/DX2 analytically ! ! A11 A(3,4,8) 116.3389 calculate D2E/DX2 analytically ! ! A12 A(5,4,8) 121.4956 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6782 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 122.0067 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 117.3151 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6782 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 122.0067 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 117.3151 calculate D2E/DX2 analytically ! ! A19 A(2,11,13) 123.6825 calculate D2E/DX2 analytically ! ! A20 A(2,11,14) 123.382 calculate D2E/DX2 analytically ! ! A21 A(13,11,14) 112.9355 calculate D2E/DX2 analytically ! ! A22 A(3,12,15) 123.6824 calculate D2E/DX2 analytically ! ! A23 A(3,12,16) 123.382 calculate D2E/DX2 analytically ! ! A24 A(15,12,16) 112.9356 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0691 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,11) -179.9229 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.937 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,11) 0.071 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -0.005 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) 179.9942 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9986 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0006 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.0975 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 179.8944 calculate D2E/DX2 analytically ! ! D11 D(11,2,3,4) 179.8942 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,12) -0.1138 calculate D2E/DX2 analytically ! ! D13 D(1,2,11,13) 179.988 calculate D2E/DX2 analytically ! ! D14 D(1,2,11,14) -0.0093 calculate D2E/DX2 analytically ! ! D15 D(3,2,11,13) -0.0035 calculate D2E/DX2 analytically ! ! D16 D(3,2,11,14) 179.9992 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.0691 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,8) -179.937 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -179.9231 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,8) 0.0708 calculate D2E/DX2 analytically ! ! D21 D(2,3,12,15) -0.0033 calculate D2E/DX2 analytically ! ! D22 D(2,3,12,16) 179.9994 calculate D2E/DX2 analytically ! ! D23 D(4,3,12,15) 179.9885 calculate D2E/DX2 analytically ! ! D24 D(4,3,12,16) -0.0089 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,6) -0.005 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,9) 179.9943 calculate D2E/DX2 analytically ! ! D27 D(8,4,5,6) -179.9986 calculate D2E/DX2 analytically ! ! D28 D(8,4,5,9) 0.0007 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) -0.0294 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) 179.9714 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9712 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.028 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 0.123839 -0.696594 0.000000 2 6 0 1.434834 -1.369090 0.001045 3 6 0 1.434833 -2.856549 0.000889 4 6 0 0.123837 -3.529044 0.001935 5 6 0 -1.034429 -2.841911 0.001619 6 6 0 -1.034428 -1.383725 0.000317 7 1 0 0.139390 0.393326 -0.000946 8 1 0 0.139387 -4.618963 0.002882 9 1 0 -2.001725 -3.341491 0.002303 10 1 0 -2.001723 -0.884144 -0.000364 11 6 0 2.564913 -0.642346 0.002245 12 6 0 2.564911 -3.583294 -0.000308 13 1 0 3.554749 -1.074236 0.003239 14 1 0 2.576920 0.437087 0.002357 15 1 0 3.554748 -3.151404 -0.001296 16 1 0 2.576917 -4.662726 -0.000423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.473418 0.000000 3 C 2.526680 1.487459 0.000000 4 C 2.832451 2.526681 1.473418 0.000000 5 C 2.438026 2.875146 2.469305 1.346749 0.000000 6 C 1.346749 2.469305 2.875145 2.438027 1.458187 7 H 1.090031 2.187302 3.498552 3.922402 3.441601 8 H 3.922401 3.498551 2.187301 1.090030 2.129732 9 H 3.393156 3.962361 3.470605 2.133821 1.088688 10 H 2.133820 3.470605 3.962360 3.393156 2.183693 11 C 2.441678 1.343591 2.485916 3.780460 4.218216 12 C 3.780459 2.485915 1.343591 2.441678 3.674901 13 H 3.451633 2.140323 2.769601 4.218678 4.917848 14 H 2.702378 2.136969 3.486030 4.663455 4.877876 15 H 4.218676 2.769600 2.140323 3.451633 4.599602 16 H 4.663453 3.486028 2.136968 2.702377 4.044402 6 7 8 9 10 6 C 0.000000 7 H 2.129733 0.000000 8 H 3.441600 5.012290 0.000000 9 H 2.183693 4.305025 2.493250 0.000000 10 H 1.088688 2.493250 4.305024 2.457348 0.000000 11 C 3.674902 2.637383 4.657967 5.304674 4.573034 12 C 4.218216 4.657967 2.637383 4.573034 5.304673 13 H 4.599602 3.717315 4.922376 6.001237 5.559724 14 H 4.044403 2.437925 5.612950 5.936467 4.765462 15 H 4.917848 4.922376 3.717316 5.559725 6.001236 16 H 4.877875 5.612949 2.437925 4.765462 5.936466 11 12 13 14 15 11 C 0.000000 12 C 2.940949 0.000000 13 H 1.079956 2.697251 0.000000 14 H 1.079500 4.020400 1.800069 0.000000 15 H 2.697250 1.079957 2.077173 3.719332 0.000000 16 H 4.020399 1.079499 3.719332 5.099814 1.800069 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 0.690599 -1.416225 -0.000968 2 6 0 -0.620396 -0.743729 0.000077 3 6 0 -0.620395 0.743730 -0.000079 4 6 0 0.690601 1.416225 0.000967 5 6 0 1.848867 0.729092 0.000651 6 6 0 1.848866 -0.729094 -0.000651 7 1 0 0.675048 -2.506145 -0.001914 8 1 0 0.675051 2.506144 0.001914 9 1 0 2.816163 1.228672 0.001335 10 1 0 2.816161 -1.228675 -0.001332 11 6 0 -1.750475 -1.470473 0.001277 12 6 0 -1.750473 1.470475 -0.001276 13 1 0 -2.740311 -1.038583 0.002271 14 1 0 -1.762482 -2.549906 0.001389 15 1 0 -2.740310 1.038585 -0.002264 16 1 0 -1.762479 2.549907 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2180000 2.3557958 1.3601063 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.305042903172 -2.676277515311 -0.001829119916 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.172378653167 -1.405444337099 0.000145643893 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172376862434 1.405445806797 -0.000149153384 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 1.305046494119 2.676277269781 0.001827500151 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 3.493852068882 1.377784159998 0.001230346693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.493850276201 -1.377788030810 -0.001230076732 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.275655844616 -4.735927823100 -0.003616800838 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 1.275661180216 4.735925685775 0.003617070799 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.321776565069 2.321853605841 0.002522919368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 5.321772949159 -2.321859237628 -0.002516980229 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 29 - 32 -3.307918423326 -2.778791541026 0.002413315252 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 33 - 36 -3.307914839599 2.778794750032 -0.002411155565 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 37 - 37 -5.178437408540 -1.962637787370 0.004291703028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -3.330608293165 -4.818624290624 0.002624964579 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 -5.178435657053 1.962640864624 -0.004278204984 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 -3.330602963389 4.818625608306 -0.002628474070 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 186.6671231140 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jh6415\Transition Structures Comp Lab\Exercise 3\Xylylene Reactant Optimised PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904796381E-01 A.U. after 2 cycles NFock= 1 Conv=0.52D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 8 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20049 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22227 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00942 -0.98690 -0.89955 -0.83294 1 1 C 1S 0.35014 0.13724 0.37812 -0.28293 -0.21154 2 1PX -0.00345 0.17978 -0.03911 -0.19295 0.15748 3 1PY 0.11790 0.05534 0.00094 -0.01403 -0.01200 4 1PZ 0.00011 -0.00001 0.00006 0.00008 -0.00002 5 2 C 1S 0.39200 -0.30080 0.30430 0.14478 -0.16613 6 1PX 0.05117 0.18270 0.00277 -0.16519 -0.24532 7 1PY 0.04422 -0.01646 -0.20405 -0.09606 -0.06974 8 1PZ -0.00001 -0.00010 0.00004 0.00022 0.00018 9 3 C 1S 0.39200 -0.30080 -0.30430 -0.14478 -0.16613 10 1PX 0.05117 0.18270 -0.00277 0.16519 -0.24532 11 1PY -0.04422 0.01645 -0.20405 -0.09606 0.06975 12 1PZ 0.00001 0.00010 0.00004 0.00022 -0.00018 13 4 C 1S 0.35014 0.13724 -0.37812 0.28293 -0.21154 14 1PX -0.00345 0.17978 0.03911 0.19295 0.15748 15 1PY -0.11790 -0.05534 0.00094 -0.01403 0.01200 16 1PZ -0.00011 0.00001 0.00006 0.00008 0.00002 17 5 C 1S 0.33428 0.36962 -0.17346 0.28918 0.28445 18 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 19 1PY -0.04673 -0.06062 -0.11961 0.18980 -0.12393 20 1PZ -0.00006 -0.00006 -0.00006 0.00016 -0.00009 21 6 C 1S 0.33428 0.36962 0.17346 -0.28918 0.28445 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY 0.04673 0.06062 -0.11961 0.18980 0.12393 24 1PZ 0.00006 0.00006 -0.00006 0.00016 0.00009 25 7 H 1S 0.10973 0.03187 0.17483 -0.11643 -0.08729 26 8 H 1S 0.10973 0.03187 -0.17483 0.11643 -0.08729 27 9 H 1S 0.09871 0.14314 -0.06984 0.14222 0.19345 28 10 H 1S 0.09872 0.14314 0.06984 -0.14222 0.19345 29 11 C 1S 0.18954 -0.33457 0.30695 0.34885 0.29555 30 1PX 0.08808 -0.06596 0.11074 0.03694 -0.10976 31 1PY 0.06204 -0.08584 0.00853 0.00932 -0.00962 32 1PZ -0.00009 0.00010 -0.00010 -0.00002 0.00008 33 12 C 1S 0.18954 -0.33457 -0.30695 -0.34885 0.29555 34 1PX 0.08808 -0.06596 -0.11074 -0.03694 -0.10976 35 1PY -0.06204 0.08584 0.00853 0.00932 0.00962 36 1PZ 0.00009 -0.00010 -0.00010 -0.00002 -0.00008 37 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 38 14 H 1S 0.06310 -0.11399 0.13960 0.15523 0.14322 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15523 0.14322 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.27467 -0.14275 0.00849 0.07179 0.17402 2 1PX -0.03763 0.28508 -0.06669 0.28397 -0.02425 3 1PY 0.20850 0.01813 -0.28320 -0.09945 -0.21997 4 1PZ 0.00013 -0.00005 -0.00020 -0.00027 -0.00033 5 2 C 1S 0.22572 -0.19670 0.09983 -0.02533 -0.21254 6 1PX -0.03482 -0.16371 -0.13656 -0.17010 0.14839 7 1PY 0.30888 0.11170 -0.08514 0.25906 0.08051 8 1PZ 0.00001 0.00028 0.00000 0.00001 -0.00040 9 3 C 1S 0.22572 0.19670 0.09983 -0.02533 0.21254 10 1PX -0.03482 0.16371 -0.13656 -0.17010 -0.14839 11 1PY -0.30888 0.11170 0.08514 -0.25906 0.08052 12 1PZ -0.00001 0.00028 0.00000 -0.00001 -0.00040 13 4 C 1S -0.27467 0.14275 0.00849 0.07179 -0.17402 14 1PX -0.03763 -0.28508 -0.06669 0.28397 0.02425 15 1PY -0.20850 0.01813 0.28320 0.09945 -0.21997 16 1PZ -0.00013 -0.00005 0.00020 0.00027 -0.00033 17 5 C 1S 0.09115 -0.23902 0.02955 -0.02954 0.18601 18 1PX 0.10723 -0.08586 0.35388 -0.11228 0.14405 19 1PY -0.20439 -0.14436 0.13955 0.30650 0.08102 20 1PZ -0.00015 -0.00016 0.00016 0.00029 0.00004 21 6 C 1S 0.09115 0.23902 0.02955 -0.02954 -0.18601 22 1PX 0.10723 0.08586 0.35388 -0.11229 -0.14405 23 1PY 0.20440 -0.14436 -0.13955 -0.30650 0.08102 24 1PZ 0.00015 -0.00016 -0.00016 -0.00029 0.00004 25 7 H 1S -0.25025 -0.07866 0.18662 0.09022 0.24463 26 8 H 1S -0.25025 0.07866 0.18662 0.09022 -0.24463 27 9 H 1S 0.04313 -0.19636 0.26435 0.01026 0.20805 28 10 H 1S 0.04313 0.19636 0.26435 0.01026 -0.20805 29 11 C 1S -0.17155 0.25638 -0.08905 -0.03321 0.03288 30 1PX 0.05835 -0.21607 0.26024 -0.18565 -0.26359 31 1PY 0.17951 -0.06772 0.09438 0.29042 -0.24923 32 1PZ -0.00007 0.00029 -0.00032 0.00009 0.00018 33 12 C 1S -0.17155 -0.25638 -0.08905 -0.03321 -0.03288 34 1PX 0.05834 0.21607 0.26024 -0.18565 0.26359 35 1PY -0.17951 -0.06772 -0.09438 -0.29042 -0.24923 36 1PZ 0.00007 0.00029 0.00032 -0.00008 0.00018 37 13 H 1S -0.07728 0.21246 -0.18370 0.17961 0.11030 38 14 H 1S -0.18708 0.16679 -0.10404 -0.19948 0.19282 39 15 H 1S -0.07728 -0.21246 -0.18370 0.17961 -0.11030 40 16 H 1S -0.18708 -0.16679 -0.10404 -0.19948 -0.19282 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50334 -0.48949 -0.48381 1 1 C 1S 0.06600 -0.02590 0.07048 -0.00013 -0.07025 2 1PX 0.03295 0.20803 0.10470 0.00017 0.19900 3 1PY 0.45477 0.05473 -0.10560 -0.00044 0.16508 4 1PZ 0.00056 0.00012 0.00069 0.36468 0.00011 5 2 C 1S 0.04423 -0.05556 0.00972 -0.00024 0.06539 6 1PX 0.17413 -0.31506 -0.15116 0.00038 -0.01676 7 1PY 0.01938 -0.23685 0.04274 -0.00005 0.17649 8 1PZ 0.00008 0.00029 0.00130 0.41189 0.00012 9 3 C 1S -0.04423 -0.05556 -0.00972 0.00024 0.06539 10 1PX -0.17413 -0.31507 0.15116 -0.00038 -0.01676 11 1PY 0.01938 0.23685 0.04274 -0.00005 -0.17649 12 1PZ 0.00008 -0.00029 0.00130 0.41189 -0.00010 13 4 C 1S -0.06600 -0.02591 -0.07048 0.00013 -0.07025 14 1PX -0.03296 0.20803 -0.10469 -0.00017 0.19900 15 1PY 0.45477 -0.05472 -0.10560 -0.00044 -0.16508 16 1PZ 0.00056 -0.00012 0.00068 0.36468 -0.00010 17 5 C 1S -0.02979 0.05117 0.06319 -0.00001 -0.01585 18 1PX 0.30936 -0.28029 0.13710 -0.00019 -0.01294 19 1PY 0.02599 -0.07377 0.01608 -0.00033 0.39485 20 1PZ 0.00032 -0.00016 0.00081 0.35648 0.00035 21 6 C 1S 0.02979 0.05117 -0.06319 0.00001 -0.01585 22 1PX -0.30936 -0.28029 -0.13710 0.00019 -0.01294 23 1PY 0.02599 0.07377 0.01607 -0.00032 -0.39485 24 1PZ 0.00032 0.00016 0.00081 0.35648 -0.00034 25 7 H 1S -0.29603 -0.06036 0.10467 0.00006 -0.16438 26 8 H 1S 0.29603 -0.06035 -0.10467 -0.00006 -0.16438 27 9 H 1S 0.19271 -0.18435 0.13434 -0.00008 0.12225 28 10 H 1S -0.19271 -0.18435 -0.13434 0.00007 0.12225 29 11 C 1S 0.02313 0.02342 0.03965 -0.00018 0.02882 30 1PX -0.14705 0.33692 -0.17545 0.00104 0.13741 31 1PY -0.02951 0.12028 0.45639 -0.00128 -0.29349 32 1PZ 0.00031 -0.00037 0.00089 0.26511 -0.00001 33 12 C 1S -0.02313 0.02342 -0.03965 0.00018 0.02881 34 1PX 0.14705 0.33692 0.17545 -0.00104 0.13741 35 1PY -0.02951 -0.12028 0.45639 -0.00129 0.29349 36 1PZ 0.00031 0.00037 0.00089 0.26511 0.00002 37 13 H 1S 0.09668 -0.18693 0.24680 -0.00091 -0.18450 38 14 H 1S 0.02596 -0.08294 -0.30747 0.00087 0.23307 39 15 H 1S -0.09668 -0.18693 -0.24680 0.00091 -0.18450 40 16 H 1S -0.02596 -0.08294 0.30747 -0.00088 0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39492 -0.31570 1 1 C 1S -0.02342 -0.02986 -0.00008 0.00006 -0.00002 2 1PX 0.34208 0.11534 0.00022 -0.00033 -0.00008 3 1PY -0.04999 -0.29127 -0.00023 0.00087 0.00024 4 1PZ -0.00061 -0.00092 0.22556 -0.43020 -0.36637 5 2 C 1S -0.06393 0.02316 -0.00001 -0.00005 -0.00004 6 1PX -0.29204 -0.12196 -0.00046 -0.00013 0.00015 7 1PY 0.01289 0.37176 -0.00004 -0.00063 -0.00005 8 1PZ -0.00006 -0.00049 -0.36022 -0.34969 0.23240 9 3 C 1S 0.06393 0.02316 0.00001 -0.00005 -0.00004 10 1PX 0.29204 -0.12196 0.00046 -0.00013 0.00015 11 1PY 0.01289 -0.37176 -0.00003 0.00063 0.00005 12 1PZ -0.00006 0.00049 -0.36023 0.34968 -0.23240 13 4 C 1S 0.02342 -0.02986 0.00008 0.00006 -0.00002 14 1PX -0.34208 0.11534 -0.00023 -0.00033 -0.00008 15 1PY -0.04999 0.29127 -0.00023 -0.00087 -0.00024 16 1PZ -0.00061 0.00092 0.22555 0.43021 0.36637 17 5 C 1S 0.02577 0.01980 -0.00003 0.00001 -0.00001 18 1PX 0.29237 -0.06094 -0.00001 -0.00003 -0.00004 19 1PY -0.00807 -0.28095 -0.00043 0.00016 -0.00032 20 1PZ -0.00046 0.00008 0.44475 0.26139 0.32264 21 6 C 1S -0.02577 0.01980 0.00003 0.00001 -0.00001 22 1PX -0.29237 -0.06094 0.00001 -0.00003 -0.00004 23 1PY -0.00807 0.28095 -0.00043 -0.00016 0.00032 24 1PZ -0.00047 -0.00008 0.44476 -0.26138 -0.32264 25 7 H 1S 0.02508 0.24152 -0.00003 -0.00042 0.00006 26 8 H 1S -0.02508 0.24152 0.00002 -0.00042 0.00006 27 9 H 1S 0.23253 -0.14932 0.00005 0.00021 0.00001 28 10 H 1S -0.23253 -0.14932 -0.00005 0.00021 0.00001 29 11 C 1S 0.03691 -0.02482 0.00007 0.00004 0.00007 30 1PX 0.30504 0.02256 -0.00034 -0.00031 0.00054 31 1PY -0.06929 -0.20296 0.00012 0.00013 0.00013 32 1PZ -0.00061 -0.00047 -0.34864 -0.35259 0.45571 33 12 C 1S -0.03691 -0.02482 -0.00007 0.00004 0.00007 34 1PX -0.30504 0.02256 0.00034 -0.00031 0.00054 35 1PY -0.06929 0.20296 0.00012 -0.00013 -0.00013 36 1PZ -0.00061 0.00047 -0.34865 0.35258 -0.45571 37 13 H 1S -0.21117 -0.11551 0.00005 0.00008 -0.00001 38 14 H 1S 0.07535 0.16740 -0.00009 -0.00015 -0.00004 39 15 H 1S 0.21117 -0.11551 -0.00004 0.00008 -0.00001 40 16 H 1S -0.07535 0.16740 0.00009 -0.00015 -0.00004 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00006 -0.00008 0.00007 -0.00007 0.06725 2 1PX -0.00005 0.00025 -0.00014 0.00017 -0.08138 3 1PY 0.00028 -0.00044 0.00027 0.00027 0.18337 4 1PZ -0.36676 0.42616 -0.24834 -0.34502 0.00033 5 2 C 1S 0.00005 -0.00001 -0.00002 -0.00003 0.11685 6 1PX -0.00022 -0.00028 -0.00037 0.00063 -0.11671 7 1PY 0.00003 -0.00018 -0.00007 0.00003 0.49728 8 1PZ -0.24650 -0.37395 -0.35489 0.44469 -0.00007 9 3 C 1S -0.00004 0.00001 -0.00002 -0.00003 -0.11684 10 1PX 0.00022 0.00028 -0.00037 0.00063 0.11671 11 1PY 0.00003 -0.00018 0.00007 -0.00003 0.49728 12 1PZ -0.24650 -0.37391 0.35493 -0.44469 -0.00007 13 4 C 1S 0.00006 0.00008 0.00007 -0.00007 -0.06726 14 1PX 0.00005 -0.00025 -0.00014 0.00017 0.08138 15 1PY 0.00028 -0.00044 -0.00027 -0.00027 0.18337 16 1PZ -0.36676 0.42618 0.24830 0.34502 0.00033 17 5 C 1S -0.00002 -0.00002 0.00004 -0.00008 -0.08021 18 1PX -0.00006 0.00010 0.00007 0.00021 -0.02048 19 1PY -0.00032 0.00017 0.00044 0.00024 0.29187 20 1PZ 0.33205 -0.25470 -0.46476 -0.33401 0.00020 21 6 C 1S 0.00002 0.00002 0.00004 -0.00008 0.08021 22 1PX 0.00006 -0.00010 0.00007 0.00021 0.02048 23 1PY -0.00032 0.00017 -0.00044 -0.00024 0.29187 24 1PZ 0.33205 -0.25465 0.46479 0.33401 0.00020 25 7 H 1S -0.00002 -0.00006 -0.00010 0.00010 0.19881 26 8 H 1S 0.00002 0.00006 -0.00010 0.00010 -0.19881 27 9 H 1S 0.00000 0.00006 -0.00003 -0.00007 -0.07614 28 10 H 1S 0.00000 -0.00006 -0.00003 -0.00007 0.07614 29 11 C 1S 0.00005 0.00000 -0.00002 0.00016 0.01468 30 1PX 0.00055 0.00037 0.00028 -0.00008 0.01446 31 1PY 0.00007 0.00004 0.00000 0.00008 0.10419 32 1PZ 0.44099 0.33720 0.31040 -0.26767 0.00005 33 12 C 1S -0.00005 0.00000 -0.00002 0.00016 -0.01468 34 1PX -0.00054 -0.00037 0.00028 -0.00008 -0.01446 35 1PY 0.00007 0.00004 0.00000 -0.00008 0.10419 36 1PZ 0.44099 0.33717 -0.31043 0.26767 0.00005 37 13 H 1S -0.00001 0.00006 -0.00001 0.00002 -0.09178 38 14 H 1S 0.00001 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-0.00030 0.00006 17 5 C 1S 0.00991 0.18148 -0.15368 -0.17692 0.34074 18 1PX 0.12789 -0.03524 -0.12017 0.35714 -0.15425 19 1PY -0.01622 -0.36604 0.37413 -0.11152 0.03257 20 1PZ 0.00013 -0.00035 0.00033 0.00007 0.00000 21 6 C 1S 0.00991 -0.18148 0.15368 -0.17692 -0.34074 22 1PX 0.12789 0.03524 0.12017 0.35714 0.15425 23 1PY 0.01622 -0.36604 0.37413 0.11152 0.03257 24 1PZ -0.00013 -0.00035 0.00033 -0.00007 0.00000 25 7 H 1S -0.00560 -0.03586 0.13242 0.06890 -0.06645 26 8 H 1S -0.00560 0.03586 -0.13242 0.06890 0.06646 27 9 H 1S -0.16745 0.07649 0.07826 -0.12999 -0.15806 28 10 H 1S -0.16745 -0.07649 -0.07826 -0.12999 0.15807 29 11 C 1S 0.05397 -0.06419 -0.03830 0.12453 0.16854 30 1PX 0.15191 -0.03533 0.01821 0.07721 0.26127 31 1PY 0.01332 0.01907 -0.05302 0.17328 0.14089 32 1PZ 0.00000 -0.00001 -0.00006 -0.00003 -0.00029 33 12 C 1S 0.05397 0.06419 0.03830 0.12453 -0.16854 34 1PX 0.15191 0.03533 -0.01821 0.07721 -0.26127 35 1PY -0.01332 0.01907 -0.05302 -0.17328 0.14089 36 1PZ 0.00000 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0.18370 0.09762 -0.03303 -0.07291 15 1PY -0.10584 -0.07669 -0.31517 0.10431 -0.15764 16 1PZ -0.00017 0.00000 -0.00022 0.00007 -0.00016 17 5 C 1S -0.12849 -0.30602 -0.08776 -0.07220 -0.08816 18 1PX -0.24493 -0.04471 0.07047 0.02757 -0.25971 19 1PY -0.06881 -0.11275 -0.03342 -0.06902 0.10069 20 1PZ -0.00012 -0.00012 -0.00003 -0.00005 0.00004 21 6 C 1S -0.12849 0.30602 -0.08776 -0.07219 0.08816 22 1PX -0.24493 0.04471 0.07047 0.02758 0.25972 23 1PY 0.06881 -0.11275 0.03341 0.06903 0.10069 24 1PZ 0.00012 -0.00011 0.00003 0.00005 0.00004 25 7 H 1S 0.24059 0.02313 0.35731 -0.26344 -0.31065 26 8 H 1S 0.24059 -0.02313 0.35730 -0.26342 0.31068 27 9 H 1S 0.33587 0.30950 0.01569 0.05897 0.21653 28 10 H 1S 0.33587 -0.30950 0.01569 0.05896 -0.21654 29 11 C 1S 0.10842 0.09440 -0.08031 -0.02378 -0.01533 30 1PX 0.26003 0.27727 -0.04058 0.30884 -0.18292 31 1PY 0.15051 0.15909 -0.31134 -0.23098 0.19498 32 1PZ -0.00021 -0.00033 0.00008 -0.00030 0.00018 33 12 C 1S 0.10843 -0.09440 -0.08031 -0.02379 0.01532 34 1PX 0.26003 -0.27728 -0.04058 0.30885 0.18290 35 1PY -0.15051 0.15908 0.31133 0.23099 0.19497 36 1PZ 0.00021 -0.00033 -0.00008 0.00030 0.00018 37 13 H 1S 0.08090 0.11749 0.14973 0.34662 -0.24100 38 14 H 1S 0.05271 0.06953 -0.24823 -0.19809 0.21132 39 15 H 1S 0.08090 -0.11750 0.14972 0.34663 0.24099 40 16 H 1S 0.05271 -0.06952 -0.24822 -0.19810 -0.21130 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S 0.11379 -0.02155 -0.19937 -0.08227 0.10520 2 1PX 0.19609 -0.05009 0.02005 -0.17393 0.01005 3 1PY -0.09221 -0.33533 0.13876 -0.00874 0.08480 4 1PZ -0.00013 -0.00027 0.00009 0.00009 0.00005 5 2 C 1S 0.09611 0.03256 -0.08514 -0.14635 0.00818 6 1PX 0.03172 0.10865 0.09600 0.10369 -0.20770 7 1PY -0.05694 0.05354 -0.23320 0.14374 -0.06724 8 1PZ -0.00006 -0.00005 -0.00006 -0.00016 0.00014 9 3 C 1S 0.09610 -0.03256 0.08517 -0.14634 -0.00818 10 1PX 0.03173 -0.10865 -0.09602 0.10368 0.20770 11 1PY 0.05695 0.05355 -0.23318 -0.14377 -0.06724 12 1PZ 0.00006 -0.00005 -0.00006 0.00016 0.00014 13 4 C 1S 0.11378 0.02155 0.19938 -0.08225 -0.10520 14 1PX 0.19608 0.05009 -0.02002 -0.17393 -0.01005 15 1PY 0.09221 -0.33534 0.13877 0.00876 0.08480 16 1PZ 0.00013 -0.00027 0.00009 -0.00009 0.00005 17 5 C 1S -0.24830 -0.05360 0.06213 0.18693 0.04203 18 1PX -0.08766 0.35072 0.11599 0.01893 -0.11729 19 1PY -0.19802 0.18095 -0.07331 0.14413 -0.00904 20 1PZ -0.00020 0.00023 -0.00004 0.00015 -0.00002 21 6 C 1S -0.24830 0.05360 -0.06217 0.18693 -0.04203 22 1PX -0.08765 -0.35072 -0.11599 0.01891 0.11729 23 1PY 0.19803 0.18095 -0.07328 -0.14413 -0.00904 24 1PZ 0.00020 0.00023 -0.00004 -0.00015 -0.00002 25 7 H 1S -0.14644 -0.27268 0.23717 0.05978 -0.01442 26 8 H 1S -0.14643 0.27269 -0.23719 0.05975 0.01442 27 9 H 1S 0.30491 -0.29382 -0.09542 -0.18663 0.05402 28 10 H 1S 0.30491 0.29382 0.09546 -0.18662 -0.05402 29 11 C 1S 0.20607 -0.06922 -0.08294 0.38036 -0.39848 30 1PX -0.20722 0.08770 -0.11245 0.02676 0.15500 31 1PY -0.08696 0.09539 0.33596 -0.10352 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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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94900 12 1PZ 0.00000 0.95141 13 4 C 1S 0.00000 0.00000 1.11381 14 1PX 0.00000 0.00000 0.00000 0.97901 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07028 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00633 17 5 C 1S 0.00000 1.10713 18 1PX 0.00000 0.00000 1.04554 19 1PY 0.00000 0.00000 0.00000 0.99087 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99460 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10713 22 1PX 0.00000 1.04554 23 1PY 0.00000 0.00000 0.99087 24 1PZ 0.00000 0.00000 0.00000 0.99460 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.84926 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84926 27 9 H 1S 0.00000 0.85387 28 10 H 1S 0.00000 0.00000 0.85387 29 11 C 1S 0.00000 0.00000 0.00000 1.12373 30 1PX 0.00000 0.00000 0.00000 0.00000 1.07583 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PY 1.11880 32 1PZ 0.00000 1.04766 33 12 C 1S 0.00000 0.00000 1.12373 34 1PX 0.00000 0.00000 0.00000 1.07583 35 1PY 0.00000 0.00000 0.00000 0.00000 1.11880 36 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 1PZ 1.04766 37 13 H 1S 0.00000 0.84179 38 14 H 1S 0.00000 0.00000 0.84360 39 15 H 1S 0.00000 0.00000 0.00000 0.84179 40 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.84360 Gross orbital populations: 1 1 1 C 1S 1.11381 2 1PX 0.97901 3 1PY 1.07028 4 1PZ 1.00633 5 2 C 1S 1.08953 6 1PX 0.94794 7 1PY 0.94900 8 1PZ 0.95141 9 3 C 1S 1.08953 10 1PX 0.94794 11 1PY 0.94900 12 1PZ 0.95141 13 4 C 1S 1.11381 14 1PX 0.97901 15 1PY 1.07028 16 1PZ 1.00633 17 5 C 1S 1.10713 18 1PX 1.04554 19 1PY 0.99087 20 1PZ 0.99460 21 6 C 1S 1.10713 22 1PX 1.04554 23 1PY 0.99087 24 1PZ 0.99460 25 7 H 1S 0.84926 26 8 H 1S 0.84926 27 9 H 1S 0.85387 28 10 H 1S 0.85387 29 11 C 1S 1.12373 30 1PX 1.07583 31 1PY 1.11880 32 1PZ 1.04766 33 12 C 1S 1.12373 34 1PX 1.07583 35 1PY 1.11880 36 1PZ 1.04766 37 13 H 1S 0.84179 38 14 H 1S 0.84360 39 15 H 1S 0.84179 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.169427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.937887 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.169427 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.138147 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138146 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.849264 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.849264 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.853872 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.853872 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366011 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.366011 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 H 0.000000 0.843597 0.000000 0.000000 15 H 0.000000 0.000000 0.841795 0.000000 16 H 0.000000 0.000000 0.000000 0.843597 Mulliken charges: 1 1 C -0.169427 2 C 0.062113 3 C 0.062112 4 C -0.169427 5 C -0.138147 6 C -0.138146 7 H 0.150736 8 H 0.150736 9 H 0.146128 10 H 0.146128 11 C -0.366011 12 C -0.366011 13 H 0.158205 14 H 0.156403 15 H 0.158205 16 H 0.156403 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018691 2 C 0.062113 3 C 0.062112 4 C -0.018691 5 C 0.007981 6 C 0.007981 11 C -0.051403 12 C -0.051403 APT charges: 1 1 C -0.193724 2 C 0.072241 3 C 0.072241 4 C -0.193723 5 C -0.153134 6 C -0.153134 7 H 0.172882 8 H 0.172882 9 H 0.178364 10 H 0.178364 11 C -0.463329 12 C -0.463329 13 H 0.165543 14 H 0.221132 15 H 0.165543 16 H 0.221132 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.020842 2 C 0.072241 3 C 0.072241 4 C -0.020841 5 C 0.025230 6 C 0.025230 11 C -0.076654 12 C -0.076654 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866671231140D+02 E-N=-3.231312525262D+02 KE=-2.480824011780D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009419 -1.000129 3 O -0.986898 -0.982690 4 O -0.899553 -0.888582 5 O -0.832936 -0.832211 6 O -0.764127 -0.752325 7 O -0.716567 -0.712474 8 O -0.625624 -0.604289 9 O -0.602198 -0.556585 10 O -0.589331 -0.589827 11 O -0.524621 -0.505931 12 O -0.520457 -0.476455 13 O -0.503336 -0.506243 14 O -0.489487 -0.472686 15 O -0.483806 -0.468014 16 O -0.445084 -0.422618 17 O -0.423342 -0.419222 18 O -0.396354 -0.399900 19 O -0.394916 -0.395012 20 O -0.315702 -0.337596 21 V -0.025021 -0.291015 22 V 0.042000 -0.252205 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143746 -0.196678 26 V 0.146436 -0.192307 27 V 0.157606 -0.207697 28 V 0.171052 -0.177256 29 V 0.192485 -0.180380 30 V 0.200485 -0.188858 31 V 0.201358 -0.206631 32 V 0.214878 -0.188860 33 V 0.217908 -0.200720 34 V 0.220573 -0.217471 35 V 0.222265 -0.214184 36 V 0.225200 -0.215837 37 V 0.227154 -0.182115 38 V 0.230282 -0.198173 39 V 0.231217 -0.221337 40 V 0.242845 -0.220054 Total kinetic energy from orbitals=-2.480824011780D+01 Exact polarizability: 107.319 0.000 101.900 0.000 -0.025 13.023 Approx polarizability: 84.768 0.000 65.481 0.000 -0.008 8.422 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.9996 -0.1909 -0.0039 0.3938 1.9468 2.1346 Low frequencies --- 5.7094 194.4174 337.1287 Diagonal vibrational polarizability: 2.6909251 2.6604401 10.8006692 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 5.7084 194.4174 337.1287 Red. masses -- 3.1294 3.1732 2.5155 Frc consts -- 0.0001 0.0707 0.1685 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 -0.03 0.00 2 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 0.03 0.00 5 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 -0.03 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 0.03 0.00 9 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 12 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 0.49 0.00 14 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2903 410.9450 419.8422 Red. masses -- 2.0942 2.2754 2.9206 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3248 2.1015 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 2 6 0.00 0.00 0.10 0.00 0.00 0.20 0.02 0.19 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 -0.02 0.19 0.00 4 6 0.00 0.00 -0.09 0.00 0.00 -0.11 0.07 0.02 0.00 5 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.10 0.00 0.00 -0.45 -0.22 0.02 0.00 8 1 0.00 0.00 -0.10 0.00 0.00 -0.45 0.22 0.02 0.00 9 1 0.00 0.00 0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 12 6 0.00 0.00 0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 13 1 0.00 0.00 -0.30 0.00 0.00 0.13 0.06 -0.32 0.00 14 1 0.00 0.00 0.13 0.00 0.00 -0.47 0.47 -0.05 0.00 15 1 0.00 0.00 0.30 0.00 0.00 0.13 -0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 0.00 0.00 -0.47 -0.47 -0.05 0.00 7 8 9 A A A Frequencies -- 473.5213 553.9542 576.4537 Red. masses -- 4.7292 6.8549 1.0732 Frc consts -- 0.6248 1.2394 0.2101 IR Inten -- 0.4048 0.8629 12.3124 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 2 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 3 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 4 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 5 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 6 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 7 1 0.08 -0.11 0.00 0.04 0.33 0.00 0.00 0.00 0.25 8 1 -0.08 -0.11 0.00 0.04 -0.33 0.00 0.00 0.00 0.25 9 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 10 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 11 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 12 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 13 1 0.20 0.40 0.00 -0.17 -0.03 0.00 0.00 0.00 0.48 14 1 -0.13 0.18 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.43 15 1 -0.20 0.40 0.00 -0.17 0.03 0.00 0.00 0.00 0.48 16 1 0.13 0.18 0.00 -0.16 0.02 0.00 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9836 707.7350 805.4831 Red. masses -- 1.1189 2.6659 1.2631 Frc consts -- 0.2334 0.7868 0.4828 IR Inten -- 0.0000 0.0000 73.0278 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.05 0.00 0.00 -0.02 0.00 0.00 0.07 2 6 0.00 0.00 -0.03 0.00 0.00 0.26 0.00 0.00 -0.06 3 6 0.00 0.00 0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.05 0.00 0.00 0.02 0.00 0.00 0.07 5 6 0.00 0.00 0.04 0.00 0.00 -0.07 0.00 0.00 0.05 6 6 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 8 1 0.00 0.00 -0.20 0.00 0.00 0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 10 1 0.00 0.00 -0.12 0.00 0.00 0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.48 0.00 0.00 0.08 0.00 0.00 0.16 14 1 0.00 0.00 -0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 15 1 0.00 0.00 -0.48 0.00 0.00 -0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6027 836.6598 895.7784 Red. masses -- 5.9969 3.4511 1.5249 Frc consts -- 2.3619 1.4233 0.7209 IR Inten -- 1.9309 0.7519 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.23 0.00 -0.12 0.16 0.00 0.00 0.00 0.10 2 6 0.13 -0.01 0.00 0.05 0.16 0.00 0.00 0.00 -0.08 3 6 -0.13 -0.01 0.00 0.05 -0.16 0.00 0.00 0.00 0.08 4 6 0.07 -0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 -0.10 5 6 0.31 0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 -0.08 6 6 -0.31 0.17 0.00 -0.06 0.02 0.00 0.00 0.00 0.08 7 1 0.09 -0.21 0.00 -0.26 0.15 0.00 0.00 0.00 -0.56 8 1 -0.09 -0.21 0.00 -0.26 -0.15 0.00 0.00 0.00 0.56 9 1 0.34 0.05 0.00 -0.14 0.11 0.00 0.00 0.00 0.39 10 1 -0.34 0.05 0.00 -0.14 -0.11 0.00 0.00 0.00 -0.39 11 6 0.15 0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 12 6 -0.15 0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 13 1 0.22 0.23 0.00 0.03 -0.11 0.00 0.00 0.00 0.10 14 1 0.02 0.07 0.00 0.49 0.13 0.00 0.00 0.00 0.06 15 1 -0.22 0.23 0.00 0.03 0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 0.07 0.00 0.49 -0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4846 954.1780 958.9111 Red. masses -- 1.5681 1.5648 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9324 2.6769 0.0356 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 0.00 -0.05 0.10 0.00 0.00 0.00 -0.11 2 6 -0.03 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.02 3 6 -0.03 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.02 4 6 0.05 0.08 0.00 0.05 0.10 0.00 0.00 0.00 -0.11 5 6 0.04 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 6 6 0.04 -0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.08 7 1 0.05 -0.07 0.00 -0.11 0.08 0.00 0.00 0.00 0.54 8 1 0.05 0.07 0.00 0.11 0.08 0.00 0.00 0.00 0.54 9 1 0.08 -0.05 0.00 0.08 -0.17 0.00 0.00 0.00 -0.42 10 1 0.08 0.05 0.00 -0.08 -0.17 0.00 0.00 0.00 -0.42 11 6 -0.09 0.08 0.00 0.07 -0.08 0.00 0.00 0.00 0.01 12 6 -0.09 -0.08 0.00 -0.07 -0.08 0.00 0.00 0.00 0.01 13 1 -0.27 -0.45 0.00 0.25 0.42 0.00 0.00 0.00 -0.10 14 1 0.43 0.04 0.00 -0.43 -0.04 0.00 0.00 0.00 -0.02 15 1 -0.27 0.45 0.00 -0.25 0.42 0.00 0.00 0.00 -0.10 16 1 0.43 -0.04 0.00 0.43 -0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7637 1029.2095 1036.7979 Red. masses -- 1.6672 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0001 187.9476 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 5 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1350 1163.6166 1194.5551 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3482 16.1382 3.3856 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 2 6 -0.01 0.03 0.00 -0.06 0.08 0.00 0.02 -0.04 0.00 3 6 -0.01 -0.03 0.00 0.06 0.08 0.00 0.02 0.04 0.00 4 6 -0.03 0.06 0.00 0.00 -0.07 0.00 -0.02 0.00 0.00 5 6 0.09 0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 6 0.09 -0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 1 -0.58 -0.06 0.00 -0.31 -0.05 0.00 0.30 -0.01 0.00 8 1 -0.58 0.06 0.00 0.31 -0.05 0.00 0.30 0.01 0.00 9 1 -0.03 0.34 0.00 -0.26 0.50 0.00 -0.29 0.56 0.00 10 1 -0.03 -0.34 0.00 0.26 0.50 0.00 -0.29 -0.56 0.00 11 6 0.01 -0.02 0.00 0.00 -0.06 0.00 -0.01 0.01 0.00 12 6 0.01 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.01 0.00 13 1 0.03 0.04 0.00 0.04 0.08 0.00 -0.02 -0.04 0.00 14 1 -0.07 -0.01 0.00 -0.23 -0.03 0.00 0.04 0.00 0.00 15 1 0.03 -0.04 0.00 -0.04 0.08 0.00 -0.02 0.04 0.00 16 1 -0.07 0.01 0.00 0.23 -0.03 0.00 0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0680 1314.9762 1330.1117 Red. masses -- 1.3564 1.2502 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0114 7.3999 33.1747 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 0.00 0.07 -0.04 0.00 -0.02 -0.02 0.00 2 6 0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 0.02 0.00 3 6 -0.07 -0.09 0.00 0.00 0.05 0.00 -0.06 -0.02 0.00 4 6 0.01 0.03 0.00 -0.07 -0.04 0.00 -0.02 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 6 0.00 0.02 0.00 0.01 0.05 0.00 0.02 -0.05 0.00 7 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 0.21 -0.02 0.00 8 1 0.67 0.04 0.00 0.16 -0.02 0.00 0.21 0.02 0.00 9 1 0.00 0.04 0.00 0.17 -0.33 0.00 0.06 -0.04 0.00 10 1 0.00 0.04 0.00 -0.17 -0.33 0.00 0.06 0.04 0.00 11 6 -0.01 0.04 0.00 0.01 0.00 0.00 -0.02 -0.02 0.00 12 6 0.01 0.04 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 13 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 0.18 0.46 0.00 14 1 0.14 0.02 0.00 -0.43 0.01 0.00 0.44 -0.02 0.00 15 1 0.04 -0.08 0.00 0.14 -0.34 0.00 0.18 -0.46 0.00 16 1 -0.14 0.02 0.00 0.43 0.01 0.00 0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6439 1378.1294 1414.9173 Red. masses -- 1.5153 1.7720 6.0123 Frc consts -- 1.6384 1.9829 7.0917 IR Inten -- 2.0689 4.0725 23.3424 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 2 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 3 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 4 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 5 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 6 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 7 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 8 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 9 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 10 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 11 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 12 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 13 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 14 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 15 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 16 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 31 32 33 A A A Frequencies -- 1715.7648 1748.5785 1748.6621 Red. masses -- 10.1087 9.7326 9.4671 Frc consts -- 17.5332 17.5328 17.0561 IR Inten -- 0.3035 1.3475 0.8830 Atom AN X Y Z X Y Z X Y Z 1 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 2 6 -0.14 -0.08 0.00 0.36 0.31 0.00 0.32 0.18 0.00 3 6 -0.14 0.08 0.00 0.36 -0.30 0.00 -0.32 0.18 0.00 4 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 5 6 -0.31 0.30 0.00 -0.11 0.11 0.00 0.25 -0.14 0.00 6 6 -0.31 -0.30 0.00 -0.11 -0.11 0.00 -0.25 -0.14 0.00 7 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.03 0.11 0.00 8 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 9 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 10 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.04 0.19 0.00 11 6 0.07 0.06 0.00 -0.31 -0.21 0.00 -0.28 -0.17 0.00 12 6 0.07 -0.06 0.00 -0.31 0.21 0.00 0.28 -0.17 0.00 13 1 0.03 -0.01 0.00 -0.18 0.10 0.00 -0.16 0.09 0.00 14 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 15 1 0.03 0.01 0.00 -0.18 -0.09 0.00 0.17 0.09 0.00 16 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 34 35 36 A A A Frequencies -- 1766.0179 2726.9569 2727.0298 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9979 4.8004 4.7941 IR Inten -- 0.0367 42.9013 37.5964 Atom AN X Y Z X Y Z X Y Z 1 6 0.35 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 -0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.30 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.35 0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.28 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.10 0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 8 1 0.10 0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 0.04 0.20 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 10 1 -0.04 0.20 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 11 6 0.19 0.12 0.00 0.04 -0.05 0.00 -0.04 0.05 0.00 12 6 -0.19 0.12 0.00 0.04 0.05 0.00 0.04 0.05 0.00 13 1 0.10 -0.04 0.00 -0.49 0.18 0.00 0.49 -0.18 0.00 14 1 -0.02 0.12 0.00 0.04 0.46 0.00 -0.04 -0.47 0.00 15 1 -0.10 -0.04 0.00 -0.49 -0.18 0.00 -0.49 -0.18 0.00 16 1 0.02 0.12 0.00 0.04 -0.46 0.00 0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9825 2748.5982 2755.6124 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4698 39.1660 98.3568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.03 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.03 0.00 5 6 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.04 -0.02 0.00 6 6 -0.03 0.01 0.00 -0.03 0.01 0.00 0.04 -0.02 0.00 7 1 0.01 0.54 0.00 0.01 0.60 0.00 0.01 0.44 0.00 8 1 -0.01 0.54 0.00 0.01 -0.60 0.00 -0.01 0.44 0.00 9 1 -0.40 -0.20 0.00 0.32 0.16 0.00 0.49 0.25 0.00 10 1 0.40 -0.20 0.00 0.32 -0.16 0.00 -0.49 0.25 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.06 0.02 0.00 -0.06 0.02 0.00 -0.05 0.02 0.00 14 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 -0.01 0.00 15 1 0.06 0.02 0.00 -0.06 -0.02 0.00 0.05 0.02 0.00 16 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 -0.01 0.00 40 41 42 A A A Frequencies -- 2764.4302 2781.9090 2788.6724 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3929 238.8440 115.2966 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 -0.01 -0.35 0.00 0.00 -0.02 0.00 0.00 0.07 0.00 8 1 -0.01 0.35 0.00 0.00 -0.02 0.00 0.00 -0.07 0.00 9 1 0.54 0.27 0.00 -0.03 -0.02 0.00 -0.06 -0.03 0.00 10 1 0.54 -0.27 0.00 0.03 -0.02 0.00 -0.06 0.03 0.00 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 -0.04 -0.03 0.00 12 6 -0.01 0.00 0.00 -0.04 0.03 0.00 -0.04 0.03 0.00 13 1 0.07 -0.03 0.00 -0.43 0.19 0.00 0.42 -0.18 0.00 14 1 0.00 0.06 0.00 -0.01 -0.52 0.00 0.01 0.53 0.00 15 1 0.07 0.03 0.00 0.43 0.19 0.00 0.42 0.18 0.00 16 1 0.00 -0.06 0.00 0.01 -0.52 0.00 0.01 -0.53 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.82697 766.085581326.91186 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00001 Z 0.00000 -0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06527 Rotational constants (GHZ): 3.21800 2.35580 1.36011 Zero-point vibrational energy 325780.3 (Joules/Mol) 77.86337 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.21 279.72 485.05 555.78 591.26 (Kelvin) 604.06 681.29 797.02 829.39 856.05 1018.27 1158.91 1176.35 1203.77 1288.82 1368.97 1372.85 1379.66 1415.41 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.73 1949.03 1982.82 2035.75 2468.60 2515.81 2515.93 2540.90 3923.48 3923.58 3949.41 3954.61 3964.71 3977.39 4002.54 4012.27 Zero-point correction= 0.124083 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090741 Sum of electronic and zero-point Energies= 0.211374 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178031 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.506 87.176 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.504 Vibration 1 0.593 1.987 9.125 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.446 0.923 Vibration 6 0.783 1.427 0.893 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.182879D-41 -41.737836 -96.104919 Total V=0 0.216940D+16 15.336339 35.313226 Vib (Bot) 0.162161D-54 -54.790054 -126.158761 Vib (Bot) 1 0.363006D+02 1.559914 3.591835 Vib (Bot) 2 0.102777D+01 0.011894 0.027387 Vib (Bot) 3 0.551780D+00 -0.258234 -0.594605 Vib (Bot) 4 0.465987D+00 -0.331626 -0.763597 Vib (Bot) 5 0.430221D+00 -0.366309 -0.843457 Vib (Bot) 6 0.418278D+00 -0.378535 -0.871610 Vib (Bot) 7 0.355154D+00 -0.449583 -1.035203 Vib (Bot) 8 0.282219D+00 -0.549414 -1.265073 Vib (Bot) 9 0.265282D+00 -0.576292 -1.326960 Vib (Bot) 10 0.252258D+00 -0.598154 -1.377301 Vib (V=0) 0.192363D+03 2.284121 5.259384 Vib (V=0) 1 0.368041D+02 1.565896 3.605609 Vib (V=0) 2 0.164294D+01 0.215621 0.496485 Vib (V=0) 3 0.124462D+01 0.095037 0.218832 Vib (V=0) 4 0.118348D+01 0.073161 0.168459 Vib (V=0) 5 0.115961D+01 0.064313 0.148087 Vib (V=0) 6 0.115189D+01 0.061410 0.141401 Vib (V=0) 7 0.111330D+01 0.046611 0.107327 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106602D+01 0.027764 0.063929 Vib (V=0) 10 0.106003D+01 0.025318 0.058298 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507229 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002118 0.000000520 -0.000000093 2 6 -0.000000798 -0.000001510 -0.000000150 3 6 -0.000001179 0.000001630 0.000000391 4 6 0.000002170 0.000000262 -0.000000070 5 6 -0.000001264 0.000000774 0.000000028 6 6 -0.000001224 -0.000001050 0.000000077 7 1 -0.000000061 0.000000132 0.000000030 8 1 -0.000000080 -0.000000593 -0.000000054 9 1 0.000000034 -0.000000067 -0.000000047 10 1 -0.000000148 0.000000184 -0.000000024 11 6 -0.000000082 0.000001095 -0.000000034 12 6 0.000000550 -0.000000679 0.000000002 13 1 0.000000207 -0.000000132 -0.000000071 14 1 -0.000000080 -0.000000143 0.000000084 15 1 -0.000000154 -0.000000066 -0.000000066 16 1 -0.000000010 -0.000000356 -0.000000001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002170 RMS 0.000000710 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001441 RMS 0.000000385 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10591 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15351 0.16556 Eigenvalues --- 0.18515 0.26236 0.26377 0.26901 0.26946 Eigenvalues --- 0.27529 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66343 0.71791 Eigenvalues --- 0.75016 0.76602 Angle between quadratic step and forces= 88.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00102205 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R2 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R3 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R4 2.81089 0.00000 0.00000 0.00000 0.00000 2.81089 R5 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R6 2.78436 0.00000 0.00000 0.00000 0.00000 2.78435 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R9 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R10 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R11 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R14 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A2 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A3 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A4 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A5 2.09612 0.00000 0.00000 -0.00001 -0.00001 2.09612 A6 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A7 2.04476 0.00000 0.00000 0.00000 0.00000 2.04476 A8 2.14230 0.00000 0.00000 0.00000 0.00000 2.14230 A9 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A10 2.13219 0.00000 0.00000 0.00000 0.00000 2.13219 A11 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A12 2.12050 0.00000 0.00000 0.00000 0.00000 2.12050 A13 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A14 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A15 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A18 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A19 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A20 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15867 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 D1 0.00121 0.00000 0.00000 -0.00099 -0.00099 0.00021 D2 -3.14025 0.00000 0.00000 -0.00111 -0.00111 -3.14136 D3 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D4 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D5 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D6 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D7 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D8 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D9 -0.00170 0.00000 0.00000 0.00140 0.00140 -0.00030 D10 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D11 3.13975 0.00000 0.00000 0.00152 0.00152 3.14127 D12 -0.00199 0.00000 0.00000 0.00164 0.00164 -0.00035 D13 3.14138 0.00000 0.00000 0.00017 0.00017 3.14156 D14 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D15 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D16 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D17 0.00121 0.00000 0.00000 -0.00099 -0.00099 0.00021 D18 -3.14049 0.00000 0.00000 -0.00091 -0.00091 -3.14140 D19 -3.14025 0.00000 0.00000 -0.00111 -0.00111 -3.14136 D20 0.00124 0.00000 0.00000 -0.00102 -0.00102 0.00022 D21 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 D22 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D23 3.14139 0.00000 0.00000 0.00017 0.00017 3.14156 D24 -0.00016 0.00000 0.00000 0.00013 0.00013 -0.00003 D25 -0.00009 0.00000 0.00000 0.00007 0.00007 -0.00002 D26 3.14149 0.00000 0.00000 0.00008 0.00008 3.14157 D27 -3.14157 0.00000 0.00000 -0.00002 -0.00002 -3.14159 D28 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D29 -0.00051 0.00000 0.00000 0.00042 0.00042 -0.00009 D30 3.14109 0.00000 0.00000 0.00041 0.00041 3.14150 D31 3.14109 0.00000 0.00000 0.00041 0.00041 3.14150 D32 -0.00049 0.00000 0.00000 0.00040 0.00040 -0.00009 Item Value Threshold Converged? Maximum Force 0.000001 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.003572 0.001800 NO RMS Displacement 0.001022 0.001200 YES Predicted change in Energy=-1.641482D-10 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4734 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3467 -DE/DX = 0.0 ! ! R3 R(1,7) 1.09 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4875 -DE/DX = 0.0 ! ! R5 R(2,11) 1.3436 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4734 -DE/DX = 0.0 ! ! R7 R(3,12) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.3467 -DE/DX = 0.0 ! ! R9 R(4,8) 1.09 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4582 -DE/DX = 0.0 ! ! R11 R(5,9) 1.0887 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,13) 1.08 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0795 -DE/DX = 0.0 ! ! R15 R(12,15) 1.08 -DE/DX = 0.0 ! ! R16 R(12,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.1656 -DE/DX = 0.0 ! ! A2 A(2,1,7) 116.3389 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.4956 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.1562 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.099 -DE/DX = 0.0 ! ! A6 A(3,2,11) 122.7447 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1563 -DE/DX = 0.0 ! ! A8 A(2,3,12) 122.7447 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.099 -DE/DX = 0.0 ! ! A10 A(3,4,5) 122.1655 -DE/DX = 0.0 ! ! A11 A(3,4,8) 116.3389 -DE/DX = 0.0 ! ! A12 A(5,4,8) 121.4956 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.6782 -DE/DX = 0.0 ! ! A14 A(4,5,9) 122.0067 -DE/DX = 0.0 ! ! A15 A(6,5,9) 117.3151 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6782 -DE/DX = 0.0 ! ! A17 A(1,6,10) 122.0067 -DE/DX = 0.0 ! ! A18 A(5,6,10) 117.3151 -DE/DX = 0.0 ! ! A19 A(2,11,13) 123.6825 -DE/DX = 0.0 ! ! A20 A(2,11,14) 123.382 -DE/DX = 0.0 ! ! A21 A(13,11,14) 112.9355 -DE/DX = 0.0 ! ! A22 A(3,12,15) 123.6824 -DE/DX = 0.0 ! ! A23 A(3,12,16) 123.382 -DE/DX = 0.0 ! ! A24 A(15,12,16) 112.9356 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0691 -DE/DX = 0.0 ! ! D2 D(6,1,2,11) -179.9229 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.937 -DE/DX = 0.0 ! ! D4 D(7,1,2,11) 0.071 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -0.005 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) 179.9942 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9986 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0006 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.0975 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 179.8944 -DE/DX = 0.0 ! ! D11 D(11,2,3,4) 179.8942 -DE/DX = 0.0 ! ! D12 D(11,2,3,12) -0.1138 -DE/DX = 0.0 ! ! D13 D(1,2,11,13) 179.988 -DE/DX = 0.0 ! ! D14 D(1,2,11,14) -0.0093 -DE/DX = 0.0 ! ! D15 D(3,2,11,13) -0.0035 -DE/DX = 0.0 ! ! D16 D(3,2,11,14) 179.9992 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.0691 -DE/DX = 0.0 ! ! D18 D(2,3,4,8) -179.937 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -179.9231 -DE/DX = 0.0 ! ! D20 D(12,3,4,8) 0.0708 -DE/DX = 0.0 ! ! D21 D(2,3,12,15) -0.0033 -DE/DX = 0.0 ! ! D22 D(2,3,12,16) 179.9994 -DE/DX = 0.0 ! ! D23 D(4,3,12,15) 179.9885 -DE/DX = 0.0 ! ! D24 D(4,3,12,16) -0.0089 -DE/DX = 0.0 ! ! D25 D(3,4,5,6) -0.005 -DE/DX = 0.0 ! ! D26 D(3,4,5,9) 179.9943 -DE/DX = 0.0 ! ! D27 D(8,4,5,6) -179.9986 -DE/DX = 0.0 ! ! D28 D(8,4,5,9) 0.0007 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) -0.0294 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) 179.9714 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9712 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.028 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-282|Freq|RPM6|ZDO|C8H8|JH6415|09-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.12383901,-0.69659442,0.|C,1.43483401,-1.369090 42,0.001045|C,1.43483301,-2.85654942,0.000889|C,0.12383701,-3.52904442 ,0.001935|C,-1.03442899,-2.84191142,0.001619|C,-1.03442799,-1.38372542 ,0.000317|H,0.13939001,0.39332558,-0.000946|H,0.13938701,-4.61896342,0 .002882|H,-2.00172499,-3.34149142,0.002303|H,-2.00172299,-0.88414442,- 0.000364|C,2.56491301,-0.64234642,0.002245|C,2.56491101,-3.58329442,-0 .000308|H,3.55474901,-1.07423642,0.003239|H,2.57692001,0.43708658,0.00 2357|H,3.55474801,-3.15140442,-0.001296|H,2.57691701,-4.66272642,-0.00 0423||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RMSD=5.244e-010| RMSF=7.096e-007|ZeroPoint=0.1240832|Thermal=0.1312171|Dipole=-0.097117 4,0.0000011,0.0000019|DipoleDeriv=-0.0451362,-0.0413926,0.0001603,-0.0 034639,-0.3356303,0.0000475,0.000223,0.0002765,-0.2004042,0.1121545,-0 .0490343,-0.0000817,-0.2649318,-0.0003052,0.0000703,0.0000786,-0.00009 49,0.1048752,0.1121548,0.0490343,0.0000813,0.2649313,-0.0003059,0.0000 706,-0.0000796,-0.0000929,0.104875,-0.0451359,0.0413925,-0.0001601,0.0 034637,-0.3356304,0.0000474,-0.0002226,0.0002761,-0.200404,-0.3281535, 0.0694432,0.0000731,0.0619849,0.0121541,-0.0000319,-0.0000913,-0.00010 93,-0.1434023,-0.328154,-0.0694426,-0.0000731,-0.0619845,0.0121547,-0. 000032,0.0000917,-0.0001096,-0.1434022,0.0666082,-0.0191112,-0.0000454 ,-0.0020632,0.2936228,-0.0001021,-0.0000759,-0.0001583,0.1584151,0.066 6081,0.0191113,0.0000454,0.0020635,0.2936228,-0.000102,0.0000759,-0.00 01583,0.158415,0.2813718,0.0261322,-0.000073,0.1261097,0.0955953,0.000 0264,-0.0001266,0.0000212,0.1581242,0.2813716,-0.0261325,0.0000729,-0. 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