Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10039143/Gau-69288.inp" -scrdir="/home/scan-user-1/run/10039143/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 69289. 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: ES64L-G09RevD.01 24-Apr-2013 22-Oct-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.373367.cx1/rwf ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.17841 0.66079 0. C -0.08429 0.32133 0.70834 C 0.588 1.32362 1.64631 C 0.3118 2.74368 1.30202 C -0.91581 3.02347 0.5372 C -1.61474 2.05002 -0.07737 H -1.7731 -0.07965 -0.53289 H 0.24988 -0.71367 0.78 H -1.32594 4.02934 0.63212 H -2.51902 2.25938 -0.64595 C 1.13344 3.74842 1.64867 H 0.94715 4.78251 1.39703 H 2.05668 3.61077 2.19323 C 1.61753 0.95133 2.42519 H 2.31121 1.64478 2.87785 H 1.8309 -0.07621 2.68137 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3469 estimate D2E/DX2 ! ! R2 R(1,6) 1.4582 estimate D2E/DX2 ! ! R3 R(1,7) 1.089 estimate D2E/DX2 ! ! R4 R(2,3) 1.5285 estimate D2E/DX2 ! ! R5 R(2,8) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4871 estimate D2E/DX2 ! ! R7 R(3,14) 1.3436 estimate D2E/DX2 ! ! R8 R(4,5) 1.4732 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,9) 1.0904 estimate D2E/DX2 ! ! R12 R(6,10) 1.0885 estimate D2E/DX2 ! ! R13 R(11,12) 1.0804 estimate D2E/DX2 ! ! R14 R(11,13) 1.0807 estimate D2E/DX2 ! ! R15 R(14,15) 1.0803 estimate D2E/DX2 ! ! R16 R(14,16) 1.0803 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7369 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.9782 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.2848 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.9806 estimate D2E/DX2 ! ! A5 A(1,2,8) 121.5306 estimate D2E/DX2 ! ! A6 A(3,2,8) 116.5816 estimate D2E/DX2 ! ! A7 A(2,3,4) 113.7291 estimate D2E/DX2 ! ! A8 A(2,3,14) 120.7349 estimate D2E/DX2 ! ! A9 A(4,3,14) 122.7614 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.1513 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.742 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.1039 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.1465 estimate D2E/DX2 ! ! A14 A(4,5,9) 116.324 estimate D2E/DX2 ! ! A15 A(6,5,9) 120.7491 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.6048 estimate D2E/DX2 ! ! A17 A(1,6,10) 117.3578 estimate D2E/DX2 ! ! A18 A(5,6,10) 122.0374 estimate D2E/DX2 ! ! A19 A(4,11,12) 123.3848 estimate D2E/DX2 ! ! A20 A(4,11,13) 123.8672 estimate D2E/DX2 ! ! A21 A(12,11,13) 112.7412 estimate D2E/DX2 ! ! A22 A(3,14,15) 123.8549 estimate D2E/DX2 ! ! A23 A(3,14,16) 123.5312 estimate D2E/DX2 ! ! A24 A(15,14,16) 112.6054 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 10.8905 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 179.6156 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -168.9371 estimate D2E/DX2 ! ! D4 D(7,1,2,8) -0.212 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 1.3107 estimate D2E/DX2 ! ! D6 D(2,1,6,10) -178.6273 estimate D2E/DX2 ! ! D7 D(7,1,6,5) -178.8539 estimate D2E/DX2 ! ! D8 D(7,1,6,10) 1.2082 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -23.3723 estimate D2E/DX2 ! ! D10 D(1,2,3,14) 174.9918 estimate D2E/DX2 ! ! D11 D(8,2,3,4) 167.3675 estimate D2E/DX2 ! ! D12 D(8,2,3,14) 5.7316 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 23.9934 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -155.4005 estimate D2E/DX2 ! ! D15 D(14,3,4,5) -174.7921 estimate D2E/DX2 ! ! D16 D(14,3,4,11) 5.814 estimate D2E/DX2 ! ! D17 D(2,3,14,15) 161.2163 estimate D2E/DX2 ! ! D18 D(2,3,14,16) -19.9211 estimate D2E/DX2 ! ! D19 D(4,3,14,15) 1.2745 estimate D2E/DX2 ! ! D20 D(4,3,14,16) -179.8629 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -14.0039 estimate D2E/DX2 ! ! D22 D(3,4,5,9) 155.94 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 165.4068 estimate D2E/DX2 ! ! D24 D(11,4,5,9) -24.6493 estimate D2E/DX2 ! ! D25 D(3,4,11,12) 179.4792 estimate D2E/DX2 ! ! D26 D(3,4,11,13) 0.4976 estimate D2E/DX2 ! ! D27 D(5,4,11,12) 0.1026 estimate D2E/DX2 ! ! D28 D(5,4,11,13) -178.879 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.3586 estimate D2E/DX2 ! ! D30 D(4,5,6,10) -179.7064 estimate D2E/DX2 ! ! D31 D(9,5,6,1) -169.1489 estimate D2E/DX2 ! ! D32 D(9,5,6,10) 10.7861 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.178414 0.660793 0.000000 2 6 0 -0.084285 0.321328 0.708336 3 6 0 0.588000 1.323619 1.646310 4 6 0 0.311797 2.743677 1.302019 5 6 0 -0.915805 3.023474 0.537203 6 6 0 -1.614742 2.050018 -0.077372 7 1 0 -1.773104 -0.079651 -0.532885 8 1 0 0.249880 -0.713670 0.779997 9 1 0 -1.325942 4.029338 0.632116 10 1 0 -2.519024 2.259383 -0.645950 11 6 0 1.133439 3.748418 1.648667 12 1 0 0.947148 4.782506 1.397026 13 1 0 2.056681 3.610770 2.193233 14 6 0 1.617528 0.951328 2.425185 15 1 0 2.311215 1.644782 2.877851 16 1 0 1.830902 -0.076211 2.681370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346883 0.000000 3 C 2.503976 1.528512 0.000000 4 C 2.873045 2.525295 1.487074 0.000000 5 C 2.437173 2.832367 2.526075 1.473172 0.000000 6 C 1.458189 2.438853 2.889777 2.468893 1.346786 7 H 1.088981 2.133899 3.506119 3.960412 3.392556 8 H 2.130157 1.089964 2.239502 3.497083 3.922246 9 H 3.430515 3.911120 3.465931 2.187209 1.090405 10 H 2.184028 3.393833 3.972872 3.470255 2.134010 11 C 4.194782 3.756597 2.485389 1.343415 2.441372 12 H 4.843368 4.630362 3.486406 2.137643 2.702606 13 H 4.896782 4.196318 2.772582 2.142600 3.452974 14 C 3.712577 2.498127 1.343568 2.485750 3.778365 15 H 4.629014 3.492384 2.142267 2.772812 4.218185 16 H 4.097426 2.778280 2.139083 3.487414 4.663678 6 7 8 9 10 6 C 0.000000 7 H 2.183589 0.000000 8 H 3.442364 2.493613 0.000000 9 H 2.122378 4.294295 5.000121 0.000000 10 H 1.088504 2.457694 4.305717 2.487898 0.000000 11 C 3.662823 5.278378 4.630928 2.675976 4.563220 12 H 4.025372 5.896176 5.574482 2.513819 4.749131 13 H 4.590310 5.976469 4.895156 3.748923 5.551962 14 C 4.232905 4.616220 2.710964 4.620959 5.315444 15 H 4.930588 5.593608 3.769932 4.894726 6.010501 16 H 4.899385 4.829110 2.553665 5.569617 5.953815 11 12 13 14 15 11 C 0.000000 12 H 1.080447 0.000000 13 H 1.080683 1.799437 0.000000 14 C 2.942964 4.022990 2.705419 0.000000 15 H 2.706166 3.728114 2.097284 1.080271 0.000000 16 H 4.022526 5.102714 3.726001 1.080275 1.797532 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840743 -0.754076 0.105425 2 6 0 0.672814 -1.419918 0.187217 3 6 0 -0.650293 -0.731819 -0.147830 4 6 0 -0.604872 0.748750 -0.016525 5 6 0 0.714325 1.393898 -0.133744 6 6 0 1.862736 0.692943 -0.073369 7 1 0 2.800920 -1.264235 0.166061 8 1 0 0.641270 -2.501951 0.314627 9 1 0 0.715320 2.440267 -0.440493 10 1 0 2.836662 1.172070 -0.155505 11 6 0 -1.700505 1.491917 0.211636 12 1 0 -1.678344 2.566998 0.316872 13 1 0 -2.693691 1.081410 0.325392 14 6 0 -1.800824 -1.425550 -0.161674 15 1 0 -2.778660 -0.970624 -0.099505 16 1 0 -1.848222 -2.500806 -0.254259 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2128256 2.3204116 1.3660948 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.478499620402 -1.424996768635 0.199224558285 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 1.271433565935 -2.683257045443 0.353788904775 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 -1.228876529667 -1.382937126560 -0.279358472295 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 -1.143041793000 1.414933149725 -0.031227468718 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.349878810962 2.634086296996 -0.252740279672 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 3.520061475414 1.309472515040 -0.138648011125 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.292972492988 -2.389057138696 0.313810611592 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 1.211824546678 -4.728001882608 0.594559293342 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.351758100590 4.611436716504 -0.832411257579 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 5.360515072783 2.214890375183 -0.293862746883 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 -3.213487822290 2.819313729144 0.399933139492 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.171610164832 4.850922884865 0.598800375128 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.090337611391 2.043568176800 0.614902070438 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.403064320364 -2.693899320097 -0.305519279670 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.250906508705 -1.834212917335 -0.188036939994 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 -3.492633972470 -4.725838795728 -0.480479952469 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 186.3363391155 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.978815579105E-01 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0040 ********************************************************************** 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 -- -1.08132 -1.00817 -0.97888 -0.90004 -0.83028 Alpha occ. eigenvalues -- -0.76049 -0.71302 -0.62461 -0.60016 -0.59181 Alpha occ. eigenvalues -- -0.52325 -0.52206 -0.50420 -0.48516 -0.48247 Alpha occ. eigenvalues -- -0.44478 -0.42449 -0.39420 -0.38657 -0.31811 Alpha virt. eigenvalues -- -0.02294 0.03886 0.04302 0.09316 0.14065 Alpha virt. eigenvalues -- 0.14619 0.15691 0.16866 0.19269 0.20129 Alpha virt. eigenvalues -- 0.20242 0.21502 0.21737 0.22002 0.22229 Alpha virt. eigenvalues -- 0.22560 0.22703 0.23006 0.23114 0.24236 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08132 -1.00817 -0.97888 -0.90004 -0.83028 1 1 C 1S 0.33449 0.36931 0.19731 -0.28556 0.26920 2 1PX -0.10856 -0.02920 -0.08762 0.07590 0.19452 3 1PY 0.05427 0.05694 -0.11782 0.18647 0.12642 4 1PZ -0.00906 -0.00699 0.00987 -0.02482 -0.01172 5 2 C 1S 0.32408 0.14877 0.38020 -0.28839 -0.21980 6 1PX 0.01313 0.17289 -0.02209 -0.18546 0.14670 7 1PY 0.11310 0.05054 0.00436 -0.00856 -0.00851 8 1PZ -0.02603 -0.00068 -0.02152 -0.00793 0.01698 9 3 C 1S 0.36588 -0.29724 0.32494 0.15118 -0.17751 10 1PX 0.04259 0.17870 -0.02372 -0.16510 -0.23329 11 1PY 0.05835 -0.02897 -0.19010 -0.09329 -0.07249 12 1PZ 0.02751 -0.00718 0.01665 -0.02177 -0.02758 13 4 C 1S 0.40626 -0.31466 -0.27197 -0.14541 -0.17223 14 1PX 0.05051 0.18204 -0.01654 0.15925 -0.24409 15 1PY -0.03591 0.00863 -0.20869 -0.09965 0.08921 16 1PZ -0.00105 -0.01599 -0.01068 -0.03822 0.03825 17 5 C 1S 0.36962 0.12517 -0.36923 0.27899 -0.20646 18 1PX -0.00472 0.18084 0.03370 0.19055 0.16106 19 1PY -0.11939 -0.05609 -0.00469 -0.01738 0.01467 20 1PZ 0.01014 -0.00113 0.00031 -0.01666 0.00907 21 6 C 1S 0.34929 0.36222 -0.16194 0.28633 0.28785 22 1PX -0.11998 -0.02628 0.08087 -0.06781 0.18966 23 1PY -0.04114 -0.06133 -0.12821 0.18619 -0.11846 24 1PZ 0.00525 0.00691 0.01303 -0.02569 0.01635 25 7 H 1S 0.09982 0.14324 0.08016 -0.14011 0.18582 26 8 H 1S 0.09928 0.03895 0.17414 -0.12184 -0.09514 27 9 H 1S 0.11826 0.02864 -0.17225 0.11761 -0.08425 28 10 H 1S 0.10474 0.14077 -0.06681 0.14104 0.19715 29 11 C 1S 0.20271 -0.34533 -0.28333 -0.34916 0.31284 30 1PX 0.09065 -0.06634 -0.10270 -0.03709 -0.11007 31 1PY -0.06501 0.08772 0.00154 0.01001 0.01954 32 1PZ -0.01738 0.02018 0.01678 0.00390 0.01598 33 12 H 1S 0.06824 -0.11828 -0.13231 -0.15539 0.15565 34 13 H 1S 0.07205 -0.15257 -0.08014 -0.13840 0.20655 35 14 C 1S 0.17544 -0.32704 0.33795 0.35329 0.27661 36 1PX 0.08065 -0.06578 0.11165 0.03853 -0.10994 37 1PY 0.05959 -0.08437 0.01446 0.00867 -0.01274 38 1PZ 0.00676 -0.00566 0.00384 -0.00620 -0.00477 39 15 H 1S 0.06567 -0.14745 0.10752 0.14024 0.18949 40 16 H 1S 0.05601 -0.11016 0.14892 0.15749 0.13794 6 7 8 9 10 O O O O O Eigenvalues -- -0.76049 -0.71302 -0.62461 -0.60016 -0.59181 1 1 C 1S -0.08848 -0.24665 0.02857 0.03757 -0.18122 2 1PX -0.11999 -0.10237 0.34586 0.13268 -0.11517 3 1PY -0.21148 0.12548 -0.17022 0.27234 0.10773 4 1PZ 0.02576 -0.02245 0.01443 -0.05000 0.00846 5 2 C 1S 0.27930 0.16902 0.01271 -0.07072 0.17144 6 1PX 0.04502 -0.27527 -0.04865 -0.27133 -0.06808 7 1PY -0.20131 -0.03329 -0.28515 0.08769 -0.20862 8 1PZ 0.02271 -0.02221 0.02755 -0.06213 0.05957 9 3 C 1S -0.22773 0.20106 0.10139 0.06183 -0.21056 10 1PX 0.01704 0.15374 -0.14642 0.13891 0.14981 11 1PY -0.29606 -0.11646 -0.06458 -0.28611 0.05580 12 1PZ -0.00185 0.04416 -0.01238 -0.00663 0.06820 13 4 C 1S -0.21886 -0.20015 0.08866 0.00890 0.21240 14 1PX 0.05171 -0.15780 -0.14435 0.17793 -0.12468 15 1PY 0.30182 -0.11706 0.07257 0.25174 0.10122 16 1PZ 0.01596 0.03744 -0.01476 0.01561 0.08142 17 5 C 1S 0.28081 -0.12935 0.01891 -0.05452 -0.17545 18 1PX 0.03422 0.29172 -0.04482 -0.27738 -0.00264 19 1PY 0.20151 -0.01875 0.29540 -0.06004 -0.20492 20 1PZ -0.03125 0.00336 -0.05973 0.03992 0.08616 21 6 C 1S -0.10494 0.23039 0.02236 0.01836 0.18680 22 1PX -0.11565 0.07460 0.34882 0.11214 0.16328 23 1PY 0.20476 0.15788 0.15492 -0.28553 0.05775 24 1PZ -0.02329 -0.02217 -0.03429 0.04028 0.01838 25 7 H 1S -0.04419 -0.20485 0.26831 0.01244 -0.19510 26 8 H 1S 0.24915 0.10348 0.19142 -0.08502 0.24051 27 9 H 1S 0.24945 -0.07124 0.20286 -0.06474 -0.24275 28 10 H 1S -0.05552 0.18994 0.26370 -0.00752 0.21160 29 11 C 1S 0.15748 0.24673 -0.08566 0.03486 -0.04012 30 1PX -0.05038 -0.21458 0.22821 0.18929 0.28189 31 1PY 0.17561 0.06919 -0.10479 0.30415 -0.22617 32 1PZ 0.02148 0.04930 -0.06268 0.01026 -0.03819 33 12 H 1S 0.17747 0.16201 -0.10747 0.21411 -0.17600 34 13 H 1S 0.07134 0.21196 -0.16528 -0.18178 -0.13703 35 14 C 1S 0.18627 -0.24368 -0.08616 0.02151 0.04034 36 1PX -0.07531 0.21995 0.24880 0.24223 -0.25846 37 1PY -0.17568 0.06308 0.10749 -0.27194 -0.24875 38 1PZ -0.00432 0.01889 0.00118 -0.02487 0.02186 39 15 H 1S 0.09075 -0.20718 -0.16755 -0.21769 0.10386 40 16 H 1S 0.19255 -0.16259 -0.11636 0.17699 0.19745 11 12 13 14 15 O O O O O Eigenvalues -- -0.52325 -0.52206 -0.50420 -0.48516 -0.48247 1 1 C 1S 0.04732 -0.03326 -0.05332 0.03544 0.01000 2 1PX -0.40191 0.11577 -0.14539 0.06386 0.05841 3 1PY 0.04761 -0.03664 0.04234 0.32773 -0.23954 4 1PZ -0.03771 -0.05390 0.04025 0.14463 0.30379 5 2 C 1S 0.04761 0.05125 0.07189 0.05508 -0.03486 6 1PX 0.13182 -0.17267 0.08380 -0.24078 0.01805 7 1PY 0.42782 0.11266 -0.06012 -0.02219 0.23529 8 1PZ -0.08702 -0.07519 0.06718 0.18280 0.21930 9 3 C 1S 0.01592 0.06669 0.01117 -0.04499 0.05178 10 1PX 0.03321 0.36090 -0.14254 0.04282 0.05950 11 1PY -0.07853 0.21485 0.03850 -0.16037 0.07956 12 1PZ -0.02199 0.00600 0.02135 0.27468 0.29165 13 4 C 1S -0.05397 0.03461 -0.02270 -0.07377 0.01583 14 1PX -0.28921 0.20571 0.13943 0.01458 0.01889 15 1PY 0.11404 -0.21156 0.04917 0.12091 -0.12731 16 1PZ 0.00275 -0.11570 0.00262 0.22693 0.33311 17 5 C 1S -0.07160 -0.00994 -0.06370 0.08035 -0.00786 18 1PX 0.06109 -0.21138 -0.11020 -0.13403 0.13312 19 1PY 0.37437 0.21492 -0.04890 0.23085 0.02116 20 1PZ -0.09955 -0.13070 0.05567 0.13745 0.30755 21 6 C 1S -0.00661 -0.05210 0.05543 -0.01811 -0.04854 22 1PX 0.16551 0.37457 0.14893 0.00599 0.02197 23 1PY -0.00641 0.03229 0.00016 -0.29042 0.30248 24 1PZ -0.03911 -0.08959 0.03768 0.21425 0.26027 25 7 H 1S -0.25277 0.07089 -0.14053 -0.04572 0.14966 26 8 H 1S -0.29640 -0.05210 0.07865 0.07105 -0.17903 27 9 H 1S 0.24170 0.17511 -0.07135 0.18627 -0.04916 28 10 H 1S 0.10256 0.23641 0.13065 -0.11781 0.07549 29 11 C 1S -0.00571 -0.02479 -0.04286 -0.02782 0.00424 30 1PX 0.24683 -0.25514 0.19016 -0.09784 0.10952 31 1PY -0.10039 0.11063 0.43630 -0.26699 0.13087 32 1PZ -0.07694 0.00978 0.02245 0.12885 0.22813 33 12 H 1S -0.07168 0.07097 0.29593 -0.20315 0.12000 34 13 H 1S -0.14800 0.13638 -0.24435 0.15198 -0.09906 35 14 C 1S 0.02276 -0.01295 0.03985 -0.02004 0.01500 36 1PX 0.02347 -0.35622 -0.17455 -0.10885 0.01745 37 1PY -0.01461 -0.12965 0.47816 0.20576 -0.16241 38 1PZ -0.02072 -0.00960 0.04942 0.20467 0.17281 39 15 H 1S -0.01417 0.19440 0.26142 0.14896 -0.05889 40 16 H 1S 0.01438 0.10018 -0.32164 -0.17445 0.11554 16 17 18 19 20 O O O O O Eigenvalues -- -0.44478 -0.42449 -0.39420 -0.38657 -0.31811 1 1 C 1S 0.02931 0.01979 -0.00548 0.00518 0.00961 2 1PX 0.26565 -0.06507 0.06292 -0.02356 -0.02161 3 1PY 0.01294 0.27502 0.03545 0.05180 -0.03279 4 1PZ -0.14492 0.17984 0.36527 -0.29543 -0.31873 5 2 C 1S 0.01439 -0.02636 0.04030 -0.02615 -0.02681 6 1PX -0.30589 0.10950 -0.12012 0.07933 0.05692 7 1PY 0.01003 -0.22390 0.07572 -0.16051 -0.07172 8 1PZ -0.13801 0.27666 0.12380 -0.38134 -0.36319 9 3 C 1S 0.06500 0.00992 0.05413 0.03530 -0.01335 10 1PX 0.26514 -0.13767 0.14295 0.00230 -0.03820 11 1PY 0.01237 0.35411 -0.05726 0.10925 0.03999 12 1PZ 0.05625 0.04346 -0.39083 -0.30189 0.22982 13 4 C 1S -0.06027 0.02505 -0.02418 0.00513 0.00995 14 1PX -0.29763 -0.12836 -0.07283 0.01567 -0.02594 15 1PY -0.04358 -0.33386 0.08768 -0.13026 -0.01614 16 1PZ 0.02527 -0.11704 -0.30188 0.35659 -0.23550 17 5 C 1S -0.03132 -0.03100 0.00543 0.01381 0.01778 18 1PX 0.34340 0.10513 0.04585 0.02606 0.00670 19 1PY 0.05191 0.24376 0.03586 0.17805 0.07766 20 1PZ -0.11595 -0.09440 0.26149 0.34816 0.36641 21 6 C 1S -0.02171 0.02039 -0.00360 -0.00262 0.00287 22 1PX -0.29460 -0.05651 -0.02324 0.01503 0.00684 23 1PY -0.03211 -0.23954 0.08198 -0.06307 0.03264 24 1PZ -0.12097 0.08980 0.43630 0.21456 0.33017 25 7 H 1S 0.20322 -0.14126 0.05579 -0.05821 -0.02167 26 8 H 1S -0.00452 0.20977 -0.02489 0.08443 0.00643 27 9 H 1S 0.04911 0.21257 -0.02750 0.08591 -0.00580 28 10 H 1S -0.24085 -0.13071 -0.01887 -0.03153 -0.00373 29 11 C 1S 0.03582 -0.02087 0.01636 -0.01431 -0.01454 30 1PX 0.30273 0.01027 -0.01594 0.04568 -0.08771 31 1PY 0.09339 0.20435 -0.01616 -0.00731 0.06202 32 1PZ -0.04967 -0.06851 -0.31394 0.38560 -0.43009 33 12 H 1S 0.09827 0.16171 -0.03119 0.02516 0.01006 34 13 H 1S -0.22436 -0.10769 0.00388 -0.01154 0.00172 35 14 C 1S -0.03464 -0.01732 -0.01991 -0.01313 0.00219 36 1PX -0.27640 0.04891 -0.08862 -0.02901 0.02162 37 1PY 0.04786 -0.21593 0.05539 -0.00541 -0.04587 38 1PZ 0.04359 0.01785 -0.38524 -0.32578 0.43810 39 15 H 1S 0.18342 -0.13719 0.06880 -0.00360 -0.01872 40 16 H 1S -0.05127 0.17497 -0.03256 0.02576 0.01407 21 22 23 24 25 V V V V V Eigenvalues -- -0.02294 0.03886 0.04302 0.09316 0.14065 1 1 C 1S -0.00274 -0.00280 -0.00331 -0.01497 -0.03689 2 1PX -0.00638 -0.00632 -0.00017 0.01349 0.07305 3 1PY 0.03376 0.00161 0.06112 -0.05489 -0.17755 4 1PZ 0.32922 0.14695 0.49161 -0.34705 0.00732 5 2 C 1S -0.03114 -0.00815 -0.05815 -0.02622 -0.23460 6 1PX 0.05605 0.01595 0.09414 0.04455 0.41311 7 1PY -0.07359 -0.05262 -0.08886 0.02424 -0.25508 8 1PZ -0.36224 -0.35053 -0.32111 0.34897 0.11255 9 3 C 1S 0.02409 -0.06556 0.05816 0.05243 0.15565 10 1PX 0.05253 -0.05721 0.07730 0.09370 0.42072 11 1PY -0.02929 -0.03352 -0.01796 -0.03241 -0.38851 12 1PZ -0.24654 0.45151 -0.25059 -0.39680 0.15328 13 4 C 1S 0.00524 0.02157 -0.00305 -0.01342 0.10738 14 1PX -0.02957 0.03009 0.06236 0.08888 0.13205 15 1PY 0.02348 -0.06454 -0.04571 -0.03454 -0.16291 16 1PZ -0.24479 0.25683 0.43663 0.42184 -0.12792 17 5 C 1S -0.02463 -0.01389 0.00277 -0.02866 -0.04734 18 1PX -0.00198 -0.02331 0.00963 0.02035 0.15852 19 1PY -0.07640 -0.10907 0.03210 -0.08433 0.00048 20 1PZ -0.36264 -0.44278 0.13169 -0.34307 0.05487 21 6 C 1S 0.01049 -0.00044 -0.00344 -0.00774 0.07244 22 1PX 0.00021 0.01276 0.00261 0.02435 0.06961 23 1PY 0.04184 0.03410 -0.06438 0.02417 -0.19273 24 1PZ 0.33343 0.34567 -0.37100 0.35476 -0.00244 25 7 H 1S -0.01220 -0.00639 -0.02018 -0.00986 -0.18498 26 8 H 1S 0.00612 -0.00827 0.01998 0.00603 -0.09319 27 9 H 1S 0.00499 0.03740 0.01596 0.05096 0.08582 28 10 H 1S 0.00071 0.00965 0.00073 0.00071 -0.05297 29 11 C 1S 0.01208 -0.00073 0.00684 0.03089 0.05175 30 1PX 0.08235 -0.04192 -0.04842 -0.00337 0.11056 31 1PY -0.05024 0.02740 0.03140 0.00511 -0.07056 32 1PZ 0.42403 -0.24159 -0.38630 -0.27131 0.02298 33 12 H 1S 0.00055 0.01200 -0.00396 -0.00764 0.03527 34 13 H 1S -0.00124 -0.01139 0.00173 0.00233 0.03239 35 14 C 1S -0.00147 0.00589 -0.00401 0.00530 -0.00080 36 1PX -0.00089 0.00135 0.00080 0.01594 0.07107 37 1PY -0.02947 0.03707 -0.01756 -0.02101 -0.05943 38 1PZ 0.42611 -0.41769 0.21768 0.24782 -0.07504 39 15 H 1S 0.01659 -0.01414 0.02144 0.02906 0.17131 40 16 H 1S -0.01238 0.00185 -0.00929 -0.01848 -0.11745 26 27 28 29 30 V V V V V Eigenvalues -- 0.14619 0.15691 0.16866 0.19269 0.20129 1 1 C 1S 0.08147 0.14098 0.19030 -0.15024 -0.30945 2 1PX 0.08996 -0.00595 0.06913 0.38979 0.20711 3 1PY 0.24146 0.28634 0.42007 0.11559 0.02036 4 1PZ -0.02442 -0.03190 -0.06638 -0.00637 -0.00662 5 2 C 1S -0.06030 0.10286 -0.13591 0.26536 0.24230 6 1PX 0.18137 -0.11316 0.26478 0.20749 0.22920 7 1PY 0.03845 0.08890 0.00766 0.24720 0.08113 8 1PZ -0.01038 -0.02444 0.04091 -0.04742 -0.00320 9 3 C 1S 0.18972 -0.38571 0.14952 -0.14541 -0.17645 10 1PX 0.15848 -0.11421 0.16204 0.04580 0.19800 11 1PY 0.30604 -0.32518 -0.14317 0.10856 0.04253 12 1PZ 0.09083 -0.08064 0.04953 -0.00670 -0.01573 13 4 C 1S 0.00872 0.42059 -0.15471 -0.21156 0.24841 14 1PX 0.34643 0.23401 -0.27782 -0.00232 -0.25955 15 1PY 0.45294 -0.30897 -0.13192 -0.12320 0.09790 16 1PZ -0.00850 -0.04622 0.01650 -0.03095 0.05648 17 5 C 1S -0.16162 -0.14317 0.13749 0.29658 -0.16850 18 1PX 0.30286 0.24898 -0.37762 0.13568 -0.20205 19 1PY 0.22505 0.11762 0.00092 -0.27629 0.12187 20 1PZ -0.07729 -0.00371 -0.01125 0.04996 -0.01694 21 6 C 1S -0.05919 -0.15078 -0.17297 -0.18006 0.35847 22 1PX 0.06219 0.07655 -0.13940 0.35695 -0.09885 23 1PY 0.22959 0.27090 0.44346 -0.09666 0.05225 24 1PZ -0.01693 -0.04689 -0.04248 -0.00614 -0.00005 25 7 H 1S -0.04518 0.04304 -0.02357 -0.17622 0.08450 26 8 H 1S 0.14739 0.00474 0.15968 0.04795 -0.11104 27 9 H 1S -0.16100 0.00187 -0.15258 0.04434 0.02085 28 10 H 1S -0.16131 -0.10058 0.08770 -0.13743 -0.22511 29 11 C 1S 0.01887 -0.04946 0.01145 0.13159 -0.18209 30 1PX 0.08134 -0.00055 -0.05396 0.07794 -0.29148 31 1PY 0.07437 -0.03469 -0.03409 -0.17573 0.17252 32 1PZ -0.00349 -0.01147 0.00833 -0.01993 0.05544 33 12 H 1S -0.15563 0.11586 0.04526 0.08632 -0.02238 34 13 H 1S 0.15856 0.03112 -0.10880 -0.11389 -0.06593 35 14 C 1S 0.03995 0.07956 -0.04856 0.10885 0.13809 36 1PX 0.09743 0.06865 -0.02149 0.07878 0.21404 37 1PY 0.08744 -0.02759 -0.05525 0.15014 0.09883 38 1PZ -0.02868 0.01660 -0.01964 0.01270 0.00821 39 15 H 1S 0.01007 0.01985 0.07313 -0.09034 0.04843 40 16 H 1S 0.08851 -0.13676 -0.03521 0.08159 -0.00202 31 32 33 34 35 V V V V V Eigenvalues -- 0.20242 0.21502 0.21737 0.22002 0.22229 1 1 C 1S -0.19652 -0.31589 -0.11244 -0.03413 0.08977 2 1PX -0.19115 -0.05287 0.04987 0.08319 0.24613 3 1PY 0.07988 0.10943 0.04591 0.05086 0.09783 4 1PZ -0.00629 -0.01420 -0.00685 -0.00140 -0.01093 5 2 C 1S -0.12981 0.13007 -0.10286 0.22918 0.22614 6 1PX 0.02096 0.18174 0.11271 -0.02362 0.07844 7 1PY 0.12704 0.06711 0.31862 -0.09346 -0.15979 8 1PZ -0.02154 -0.01206 -0.03830 -0.00952 0.02092 9 3 C 1S -0.23858 0.18630 0.13777 -0.09537 0.02329 10 1PX 0.26064 -0.22877 -0.16583 -0.06619 -0.03883 11 1PY 0.14367 -0.11365 -0.10011 0.13233 -0.06929 12 1PZ 0.02223 0.01280 0.01311 -0.01439 -0.00773 13 4 C 1S -0.15781 -0.20430 0.12126 -0.12829 -0.00264 14 1PX 0.13691 0.23670 -0.14143 -0.05574 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0.00292 0.00822 13 4 C 1S 0.09372 -0.03972 0.10147 0.12965 0.00322 14 1PX 0.01448 -0.10790 -0.13161 -0.07373 -0.20201 15 1PY 0.04906 0.04534 -0.20579 0.17633 0.07547 16 1PZ -0.00151 0.00422 0.00248 0.02727 0.03078 17 5 C 1S 0.14541 0.03581 0.23070 0.04601 0.10258 18 1PX 0.20361 0.04078 0.01022 0.16845 0.00756 19 1PY 0.08277 -0.31805 0.12824 -0.01940 -0.08846 20 1PZ -0.03283 0.06640 -0.04236 -0.01487 0.00337 21 6 C 1S -0.26376 -0.04770 0.02545 -0.18690 -0.04248 22 1PX -0.06900 0.36136 0.12124 -0.05412 0.11639 23 1PY -0.19726 0.17426 -0.09906 -0.13283 0.00941 24 1PZ 0.02863 -0.03535 0.01622 0.02120 -0.00097 25 7 H 1S 0.32055 0.29359 0.11430 0.14525 0.05075 26 8 H 1S -0.19446 -0.28666 0.21001 -0.08201 -0.00026 27 9 H 1S -0.16881 0.25144 -0.25932 -0.03241 -0.01026 28 10 H 1S 0.30041 -0.30489 -0.06685 0.20771 -0.05407 29 11 C 1S 0.19060 0.04071 -0.00585 -0.39532 -0.40411 30 1PX -0.18234 -0.05561 0.13922 -0.04291 0.15381 31 1PY 0.11311 0.08127 0.32262 -0.16525 -0.01080 32 1PZ 0.03973 0.02245 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1S 0.84255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.146577 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.158711 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.935377 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.941332 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.171205 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.136474 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853142 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.851505 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848064 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854113 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.365310 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843142 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.842145 0.000000 0.000000 0.000000 14 C 0.000000 4.370059 0.000000 0.000000 15 H 0.000000 0.000000 0.840295 0.000000 16 H 0.000000 0.000000 0.000000 0.842549 Mulliken charges: 1 1 C -0.146577 2 C -0.158711 3 C 0.064623 4 C 0.058668 5 C -0.171205 6 C -0.136474 7 H 0.146858 8 H 0.148495 9 H 0.151936 10 H 0.145887 11 C -0.365310 12 H 0.156858 13 H 0.157855 14 C -0.370059 15 H 0.159705 16 H 0.157451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000281 2 C -0.010216 3 C 0.064623 4 C 0.058668 5 C -0.019269 6 C 0.009413 11 C -0.050596 14 C -0.052904 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2295 Y= -0.0442 Z= -0.0844 Tot= 0.2485 N-N= 1.863363391155D+02 E-N=-3.225623918322D+02 KE=-2.476639892517D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.081321 -1.076884 2 O -1.008172 -0.999538 3 O -0.978882 -0.975774 4 O -0.900035 -0.890004 5 O -0.830277 -0.830681 6 O -0.760489 -0.749652 7 O -0.713020 -0.709751 8 O -0.624611 -0.604306 9 O -0.600162 -0.557961 10 O -0.591809 -0.591720 11 O -0.523247 -0.500073 12 O -0.522064 -0.481905 13 O -0.504202 -0.507545 14 O -0.485157 -0.469389 15 O -0.482474 -0.467255 16 O -0.444779 -0.425156 17 O -0.424485 -0.421686 18 O -0.394202 -0.396871 19 O -0.386570 -0.388192 20 O -0.318106 -0.338855 21 V -0.022937 -0.291259 22 V 0.038864 -0.255263 23 V 0.043017 -0.249445 24 V 0.093155 -0.220167 25 V 0.140646 -0.197987 26 V 0.146190 -0.194739 27 V 0.156910 -0.212099 28 V 0.168665 -0.176992 29 V 0.192695 -0.179757 30 V 0.201294 -0.188132 31 V 0.202423 -0.201947 32 V 0.215017 -0.189116 33 V 0.217366 -0.200649 34 V 0.220023 -0.216318 35 V 0.222287 -0.213370 36 V 0.225599 -0.216376 37 V 0.227027 -0.183035 38 V 0.230063 -0.199737 39 V 0.231139 -0.222782 40 V 0.242364 -0.221265 Total kinetic energy from orbitals=-2.476639892517D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006203170 0.000372606 -0.002219638 2 6 -0.005558866 0.011814301 0.037855630 3 6 0.011531275 -0.015326276 -0.044769546 4 6 -0.001053129 0.001709746 0.004633688 5 6 -0.009181263 -0.002805057 0.010867320 6 6 0.000280583 0.000328434 -0.000081765 7 1 0.002247148 0.000450625 -0.002982286 8 1 0.003056213 0.003633384 -0.000668703 9 1 0.004616062 0.002528339 -0.006039048 10 1 -0.000417714 -0.000096642 0.000560435 11 6 -0.000065710 0.000186246 -0.000185530 12 1 -0.000143907 -0.000448839 -0.000065870 13 1 -0.000629435 -0.000177323 0.000058009 14 6 -0.008123709 -0.002875652 0.001599821 15 1 -0.003804278 0.000704100 0.004260618 16 1 0.001043560 0.000002009 -0.002823134 ------------------------------------------------------------------- Cartesian Forces: Max 0.044769546 RMS 0.009657411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032515876 RMS 0.004771084 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00922 0.01334 0.01562 0.01755 0.01854 Eigenvalues --- 0.01950 0.02077 0.02168 0.02425 0.02835 Eigenvalues --- 0.02836 0.02837 0.02838 0.15712 0.15770 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21478 0.22046 0.23368 0.23822 Eigenvalues --- 0.24999 0.28982 0.32805 0.34529 0.34766 Eigenvalues --- 0.34817 0.34931 0.34986 0.35912 0.35940 Eigenvalues --- 0.35961 0.35962 0.36520 0.52943 0.54780 Eigenvalues --- 0.56413 0.56446 RFO step: Lambda=-1.55019482D-02 EMin= 9.22245477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04367146 RMS(Int)= 0.00487706 Iteration 2 RMS(Cart)= 0.00644428 RMS(Int)= 0.00221485 Iteration 3 RMS(Cart)= 0.00004041 RMS(Int)= 0.00221443 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00221443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54524 -0.00254 0.00000 -0.00444 -0.00512 2.54012 R2 2.75558 0.00061 0.00000 0.00189 0.00096 2.75654 R3 2.05788 -0.00007 0.00000 -0.00020 -0.00020 2.05767 R4 2.88847 -0.03252 0.00000 -0.10526 -0.10506 2.78341 R5 2.05973 -0.00256 0.00000 -0.00703 -0.00703 2.05270 R6 2.81016 0.00005 0.00000 0.00022 0.00114 2.81130 R7 2.53898 -0.00598 0.00000 -0.01031 -0.01031 2.52866 R8 2.78389 -0.00029 0.00000 -0.00082 -0.00017 2.78372 R9 2.53869 -0.00089 0.00000 -0.00154 -0.00154 2.53715 R10 2.54506 -0.00112 0.00000 -0.00177 -0.00203 2.54303 R11 2.06057 0.00007 0.00000 0.00019 0.00019 2.06076 R12 2.05697 0.00004 0.00000 0.00010 0.00010 2.05707 R13 2.04175 -0.00039 0.00000 -0.00104 -0.00104 2.04071 R14 2.04219 -0.00049 0.00000 -0.00130 -0.00130 2.04090 R15 2.04142 -0.00021 0.00000 -0.00055 -0.00055 2.04087 R16 2.04142 -0.00047 0.00000 -0.00124 -0.00124 2.04018 A1 2.10726 0.00025 0.00000 0.00530 0.00378 2.11104 A2 2.12892 -0.00025 0.00000 -0.00339 -0.00263 2.12629 A3 2.04701 0.00000 0.00000 -0.00193 -0.00117 2.04584 A4 2.11151 0.00313 0.00000 0.02222 0.01764 2.12915 A5 2.12111 0.00140 0.00000 0.01871 0.01460 2.13571 A6 2.03473 -0.00358 0.00000 -0.01239 -0.01658 2.01815 A7 1.98495 0.00600 0.00000 0.04446 0.03782 2.02276 A8 2.10722 -0.00511 0.00000 -0.00052 -0.00972 2.09750 A9 2.14259 0.00125 0.00000 0.02486 0.01612 2.15871 A10 2.04468 -0.00163 0.00000 -0.00368 -0.00288 2.04179 A11 2.14225 0.00117 0.00000 0.00316 0.00272 2.14497 A12 2.09621 0.00045 0.00000 0.00037 -0.00008 2.09613 A13 2.13186 -0.00360 0.00000 -0.00698 -0.00961 2.12225 A14 2.03024 0.00143 0.00000 0.00849 0.00537 2.03561 A15 2.10747 0.00293 0.00000 0.02031 0.01730 2.12477 A16 2.10495 -0.00211 0.00000 -0.00433 -0.00559 2.09937 A17 2.04828 0.00104 0.00000 0.00208 0.00268 2.05096 A18 2.12995 0.00107 0.00000 0.00226 0.00287 2.13283 A19 2.15347 -0.00018 0.00000 -0.00099 -0.00100 2.15247 A20 2.16189 -0.00019 0.00000 -0.00109 -0.00109 2.16080 A21 1.96771 0.00038 0.00000 0.00216 0.00216 1.96986 A22 2.16168 -0.00040 0.00000 -0.00248 -0.00286 2.15882 A23 2.15603 -0.00053 0.00000 -0.00322 -0.00359 2.15243 A24 1.96534 0.00089 0.00000 0.00488 0.00451 1.96984 D1 0.19008 -0.00584 0.00000 -0.15546 -0.15498 0.03509 D2 3.13488 -0.00039 0.00000 0.01864 0.02114 -3.12716 D3 -2.94851 -0.00526 0.00000 -0.15107 -0.15203 -3.10054 D4 -0.00370 0.00019 0.00000 0.02303 0.02409 0.02039 D5 0.02288 0.00128 0.00000 0.02678 0.02587 0.04875 D6 -3.11763 0.00138 0.00000 0.01822 0.01650 -3.10114 D7 -3.12159 0.00073 0.00000 0.02258 0.02305 -3.09854 D8 0.02109 0.00083 0.00000 0.01403 0.01367 0.03476 D9 -0.40792 0.00634 0.00000 0.18972 0.19076 -0.21716 D10 3.05418 -0.00092 0.00000 -0.03573 -0.03488 3.01931 D11 2.92111 0.00065 0.00000 0.02072 0.02268 2.94379 D12 0.10003 -0.00661 0.00000 -0.20473 -0.20296 -0.10293 D13 0.41876 -0.00282 0.00000 -0.10589 -0.10666 0.31211 D14 -2.71225 -0.00197 0.00000 -0.08932 -0.09107 -2.80332 D15 -3.05070 0.00331 0.00000 0.11957 0.12264 -2.92806 D16 0.10147 0.00416 0.00000 0.13615 0.13822 0.23969 D17 2.81375 0.00918 0.00000 0.23527 0.23437 3.04813 D18 -0.34769 0.00678 0.00000 0.18058 0.17970 -0.16799 D19 0.02225 0.00053 0.00000 -0.01400 -0.01312 0.00913 D20 -3.13920 -0.00187 0.00000 -0.06869 -0.06779 3.07620 D21 -0.24441 0.00021 0.00000 -0.00321 -0.00403 -0.24845 D22 2.72167 0.00539 0.00000 0.13823 0.13633 2.85799 D23 2.88689 -0.00062 0.00000 -0.01931 -0.01914 2.86776 D24 -0.43021 0.00457 0.00000 0.12213 0.12122 -0.30899 D25 3.13250 -0.00048 0.00000 -0.00930 -0.00880 3.12370 D26 0.00868 -0.00073 0.00000 -0.01509 -0.01458 -0.00590 D27 0.00179 0.00041 0.00000 0.00777 0.00727 0.00906 D28 -3.12203 0.00016 0.00000 0.00199 0.00148 -3.12055 D29 0.00626 0.00315 0.00000 0.06019 0.05829 0.06455 D30 -3.13647 0.00305 0.00000 0.06915 0.06812 -3.06835 D31 -2.95221 -0.00208 0.00000 -0.08607 -0.08788 -3.04009 D32 0.18825 -0.00218 0.00000 -0.07711 -0.07806 0.11019 Item Value Threshold Converged? Maximum Force 0.032516 0.000450 NO RMS Force 0.004771 0.000300 NO Maximum Displacement 0.156927 0.001800 NO RMS Displacement 0.046665 0.001200 NO Predicted change in Energy=-1.054409D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.165735 0.665290 0.020896 2 6 0 -0.095480 0.329726 0.761672 3 6 0 0.640882 1.322047 1.563268 4 6 0 0.319360 2.748077 1.287149 5 6 0 -0.940223 3.023477 0.574710 6 6 0 -1.621741 2.048802 -0.054962 7 1 0 -1.730783 -0.076844 -0.540890 8 1 0 0.271726 -0.690660 0.824104 9 1 0 -1.308966 4.049059 0.612374 10 1 0 -2.516916 2.251826 -0.640109 11 6 0 1.133259 3.758933 1.631123 12 1 0 0.914356 4.795100 1.419897 13 1 0 2.077978 3.624259 2.136850 14 6 0 1.612092 0.927847 2.395071 15 1 0 2.242893 1.610039 2.945584 16 1 0 1.802573 -0.107077 2.636370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.344171 0.000000 3 C 2.464570 1.472918 0.000000 4 C 2.854279 2.509311 1.487676 0.000000 5 C 2.432821 2.829283 2.524283 1.473080 0.000000 6 C 1.458699 2.439587 2.875118 2.461325 1.345714 7 H 1.088874 2.129832 3.465425 3.940177 3.388442 8 H 2.133081 1.086244 2.175691 3.470100 3.914823 9 H 3.438060 3.915134 3.484638 2.190735 1.090508 10 H 2.186256 3.394526 3.961192 3.464830 2.134758 11 C 4.177179 3.745024 2.487057 1.342601 2.440538 12 H 4.831078 4.625214 3.486752 2.135871 2.700454 13 H 4.873852 4.179592 2.773882 2.140660 3.451196 14 C 3.663600 2.437529 1.338110 2.492365 3.770901 15 H 4.589672 3.446253 2.135457 2.783077 4.213203 16 H 4.030894 2.703312 2.131542 3.488871 4.644754 6 7 8 9 10 6 C 0.000000 7 H 2.183205 0.000000 8 H 3.444216 2.500005 0.000000 9 H 2.131711 4.304767 5.000835 0.000000 10 H 1.088556 2.459787 4.310298 2.501580 0.000000 11 C 3.654785 5.256763 4.603520 2.662045 4.555616 12 H 4.018600 5.880245 5.555314 2.480289 4.741887 13 H 4.579741 5.947699 4.858434 3.738432 5.541491 14 C 4.209142 4.561150 2.623754 4.631690 5.292820 15 H 4.912350 5.548980 3.698566 4.899835 5.993735 16 H 4.859734 4.751895 2.443025 5.572405 5.912505 11 12 13 14 15 11 C 0.000000 12 H 1.079897 0.000000 13 H 1.079996 1.799696 0.000000 14 C 2.971186 4.048882 2.748521 0.000000 15 H 2.752606 3.773241 2.176771 1.079981 0.000000 16 H 4.050252 5.128361 3.774684 1.079619 1.799439 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.815183 -0.761464 0.112611 2 6 0 0.643309 -1.419351 0.138939 3 6 0 -0.643048 -0.730378 -0.061282 4 6 0 -0.599558 0.755663 -0.006785 5 6 0 0.719047 1.392179 -0.168321 6 6 0 1.859805 0.684492 -0.074532 7 1 0 2.766825 -1.278903 0.223432 8 1 0 0.582621 -2.493340 0.289902 9 1 0 0.722347 2.457564 -0.401022 10 1 0 2.840146 1.154903 -0.125516 11 6 0 -1.689314 1.509675 0.208796 12 1 0 -1.663123 2.587758 0.265621 13 1 0 -2.680330 1.105744 0.354121 14 6 0 -1.774798 -1.436324 -0.167673 15 1 0 -2.755888 -0.989397 -0.231544 16 1 0 -1.796362 -2.511283 -0.265518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1910722 2.3673622 1.3763535 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.8090470928 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000506 0.000798 0.001730 Ang= 0.23 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.887349716512E-01 A.U. after 14 cycles NFock= 13 Conv=0.32D-08 -V/T= 1.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001818320 -0.001061820 -0.003698550 2 6 -0.002281522 -0.000968154 0.005429539 3 6 0.002912947 0.003375933 -0.012233208 4 6 0.000951510 0.001376726 0.002929173 5 6 -0.002428339 0.000334962 0.002927859 6 6 -0.000413729 -0.000299561 -0.000542711 7 1 0.000322268 0.000093927 -0.000935883 8 1 -0.000716408 -0.002405046 -0.000474279 9 1 0.002077284 0.000288104 -0.002630860 10 1 -0.000767481 -0.000363886 0.001307830 11 6 0.000466778 0.000077319 0.000474538 12 1 -0.000175867 -0.000045085 0.000350701 13 1 -0.000078598 -0.000230677 -0.000257947 14 6 0.000110138 0.000083714 0.008850184 15 1 -0.000516653 0.000101757 0.000849884 16 1 0.002355993 -0.000358213 -0.002346268 ------------------------------------------------------------------- Cartesian Forces: Max 0.012233208 RMS 0.002747380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006037143 RMS 0.001412517 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.15D-03 DEPred=-1.05D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 5.0454D-01 1.7625D+00 Trust test= 8.67D-01 RLast= 5.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00844 0.01331 0.01494 0.01789 0.01830 Eigenvalues --- 0.02040 0.02081 0.02118 0.02497 0.02711 Eigenvalues --- 0.02838 0.02838 0.03082 0.15968 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.21970 0.22095 0.23937 0.24956 Eigenvalues --- 0.25016 0.29483 0.32871 0.34580 0.34767 Eigenvalues --- 0.34927 0.34980 0.35002 0.35911 0.35940 Eigenvalues --- 0.35961 0.35965 0.36582 0.53002 0.54964 Eigenvalues --- 0.56444 0.57422 RFO step: Lambda=-1.95893910D-03 EMin= 8.43876392D-03 Quartic linear search produced a step of 0.18291. Iteration 1 RMS(Cart)= 0.03107915 RMS(Int)= 0.00136097 Iteration 2 RMS(Cart)= 0.00162786 RMS(Int)= 0.00087984 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.00087984 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54012 0.00303 -0.00094 0.00706 0.00594 2.54606 R2 2.75654 0.00091 0.00018 0.00251 0.00235 2.75890 R3 2.05767 0.00025 -0.00004 0.00087 0.00083 2.05850 R4 2.78341 0.00357 -0.01922 0.02923 0.01016 2.79357 R5 2.05270 0.00199 -0.00129 0.00765 0.00636 2.05907 R6 2.81130 -0.00033 0.00021 -0.00091 -0.00033 2.81097 R7 2.52866 0.00604 -0.00189 0.01391 0.01203 2.54069 R8 2.78372 0.00119 -0.00003 0.00377 0.00388 2.78760 R9 2.53715 0.00012 -0.00028 0.00047 0.00019 2.53734 R10 2.54303 0.00206 -0.00037 0.00439 0.00385 2.54688 R11 2.06076 -0.00052 0.00004 -0.00178 -0.00174 2.05902 R12 2.05707 -0.00014 0.00002 -0.00048 -0.00046 2.05661 R13 2.04071 -0.00008 -0.00019 -0.00010 -0.00029 2.04042 R14 2.04090 -0.00016 -0.00024 -0.00034 -0.00058 2.04032 R15 2.04087 0.00020 -0.00010 0.00071 0.00061 2.04148 R16 2.04018 0.00023 -0.00023 0.00093 0.00071 2.04089 A1 2.11104 -0.00115 0.00069 -0.00468 -0.00440 2.10664 A2 2.12629 0.00076 -0.00048 0.00373 0.00341 2.12971 A3 2.04584 0.00040 -0.00021 0.00089 0.00085 2.04669 A4 2.12915 -0.00058 0.00323 -0.00276 -0.00024 2.12891 A5 2.13571 -0.00129 0.00267 -0.01233 -0.01051 2.12521 A6 2.01815 0.00187 -0.00303 0.01477 0.01089 2.02904 A7 2.02276 0.00136 0.00692 0.00719 0.01110 2.03387 A8 2.09750 0.00196 -0.00178 0.01355 0.00763 2.10513 A9 2.15871 -0.00313 0.00295 -0.01367 -0.01484 2.14387 A10 2.04179 -0.00081 -0.00053 -0.00174 -0.00170 2.04010 A11 2.14497 -0.00047 0.00050 -0.00340 -0.00319 2.14179 A12 2.09613 0.00127 -0.00002 0.00506 0.00473 2.10086 A13 2.12225 0.00059 -0.00176 0.00607 0.00344 2.12569 A14 2.03561 -0.00058 0.00098 -0.00434 -0.00426 2.03135 A15 2.12477 0.00003 0.00317 -0.00097 0.00128 2.12605 A16 2.09937 0.00085 -0.00102 0.00652 0.00506 2.10443 A17 2.05096 -0.00056 0.00049 -0.00419 -0.00351 2.04746 A18 2.13283 -0.00029 0.00053 -0.00225 -0.00152 2.13130 A19 2.15247 0.00015 -0.00018 0.00124 0.00105 2.15352 A20 2.16080 -0.00032 -0.00020 -0.00211 -0.00232 2.15848 A21 1.96986 0.00017 0.00039 0.00092 0.00131 1.97117 A22 2.15882 -0.00012 -0.00052 0.00085 -0.00054 2.15827 A23 2.15243 0.00040 -0.00066 0.00473 0.00320 2.15563 A24 1.96984 -0.00016 0.00082 -0.00052 -0.00057 1.96927 D1 0.03509 -0.00122 -0.02835 -0.01721 -0.04543 -0.01034 D2 -3.12716 -0.00068 0.00387 -0.03651 -0.03239 3.12363 D3 -3.10054 -0.00090 -0.02781 -0.00410 -0.03196 -3.13249 D4 0.02039 -0.00036 0.00441 -0.02339 -0.01891 0.00148 D5 0.04875 0.00040 0.00473 0.00979 0.01446 0.06321 D6 -3.10114 0.00061 0.00302 0.01939 0.02208 -3.07905 D7 -3.09854 0.00010 0.00422 -0.00273 0.00162 -3.09692 D8 0.03476 0.00031 0.00250 0.00687 0.00924 0.04400 D9 -0.21716 0.00134 0.03489 0.03240 0.06786 -0.14930 D10 3.01931 -0.00064 -0.00638 -0.04625 -0.05335 2.96596 D11 2.94379 0.00087 0.00415 0.05076 0.05572 2.99951 D12 -0.10293 -0.00111 -0.03712 -0.02788 -0.06548 -0.16841 D13 0.31211 -0.00105 -0.01951 -0.04124 -0.06097 0.25114 D14 -2.80332 -0.00089 -0.01666 -0.03804 -0.05507 -2.85840 D15 -2.92806 0.00132 0.02243 0.04218 0.06458 -2.86348 D16 0.23969 0.00148 0.02528 0.04538 0.07048 0.31017 D17 3.04813 0.00204 0.04287 0.05004 0.09240 3.14052 D18 -0.16799 0.00405 0.03287 0.13986 0.17221 0.00422 D19 0.00913 -0.00038 -0.00240 -0.03635 -0.03824 -0.02911 D20 3.07620 0.00163 -0.01240 0.05347 0.04158 3.11777 D21 -0.24845 0.00050 -0.00074 0.03675 0.03559 -0.21286 D22 2.85799 0.00167 0.02494 0.06089 0.08528 2.94327 D23 2.86776 0.00031 -0.00350 0.03351 0.02972 2.89748 D24 -0.30899 0.00148 0.02217 0.05766 0.07940 -0.22959 D25 3.12370 0.00023 -0.00161 0.01120 0.00966 3.13337 D26 -0.00590 0.00008 -0.00267 0.00665 0.00405 -0.00185 D27 0.00906 0.00043 0.00133 0.01460 0.01585 0.02491 D28 -3.12055 0.00028 0.00027 0.01005 0.01024 -3.11030 D29 0.06455 -0.00008 0.01066 -0.02034 -0.01006 0.05449 D30 -3.06835 -0.00030 0.01246 -0.03040 -0.01804 -3.08640 D31 -3.04009 -0.00130 -0.01607 -0.04566 -0.06233 -3.10242 D32 0.11019 -0.00152 -0.01428 -0.05572 -0.07031 0.03988 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001413 0.000300 NO Maximum Displacement 0.090968 0.001800 NO RMS Displacement 0.031008 0.001200 NO Predicted change in Energy=-1.336028D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.173882 0.658328 0.016566 2 6 0 -0.100532 0.319629 0.757149 3 6 0 0.672155 1.322613 1.520257 4 6 0 0.330256 2.749837 1.277789 5 6 0 -0.935254 3.021805 0.570306 6 6 0 -1.626251 2.044835 -0.049761 7 1 0 -1.748760 -0.081308 -0.539362 8 1 0 0.242193 -0.711951 0.832205 9 1 0 -1.273762 4.057457 0.564236 10 1 0 -2.533483 2.247544 -0.615676 11 6 0 1.135413 3.760862 1.641655 12 1 0 0.901548 4.799979 1.464488 13 1 0 2.085208 3.621609 2.135852 14 6 0 1.608410 0.937405 2.404935 15 1 0 2.201625 1.627199 2.987461 16 1 0 1.850389 -0.095941 2.605006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.347315 0.000000 3 C 2.471884 1.478295 0.000000 4 C 2.868366 2.522411 1.487499 0.000000 5 C 2.439179 2.834331 2.524565 1.475133 0.000000 6 C 1.459944 2.440339 2.875627 2.467253 1.347750 7 H 1.089313 2.135028 3.474745 3.954710 3.394476 8 H 2.132651 1.089610 2.190373 3.491457 3.923762 9 H 3.444415 3.922377 3.489977 2.189041 1.089586 10 H 2.184915 3.394224 3.961543 3.469656 2.135502 11 C 4.195172 3.761914 2.484834 1.342701 2.445742 12 H 4.853571 4.645216 3.485370 2.136425 2.708376 13 H 4.888157 4.193013 2.767862 2.139186 3.454547 14 C 3.677409 2.453024 1.344475 2.487779 3.765743 15 H 4.599889 3.461786 2.141201 2.772240 4.198521 16 H 4.051562 2.719075 2.139442 3.488661 4.649748 6 7 8 9 10 6 C 0.000000 7 H 2.185224 0.000000 8 H 3.445115 2.498559 0.000000 9 H 2.133515 4.309632 5.011704 0.000000 10 H 1.088311 2.458693 4.308057 2.500975 0.000000 11 C 3.665027 5.276131 4.632397 2.655734 4.565793 12 H 4.034047 5.904787 5.587119 2.468555 4.758302 13 H 4.586725 5.963864 4.886302 3.733981 5.548988 14 C 4.208915 4.580092 2.657141 4.629234 5.291109 15 H 4.904261 5.564442 3.735790 4.884310 5.982364 16 H 4.870085 4.779240 2.471555 5.583527 5.923095 11 12 13 14 15 11 C 0.000000 12 H 1.079743 0.000000 13 H 1.079691 1.800093 0.000000 14 C 2.962808 4.037768 2.739470 0.000000 15 H 2.738708 3.751824 2.171742 1.080305 0.000000 16 H 4.039079 5.115771 3.754388 1.079993 1.799681 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838234 -0.733862 0.106923 2 6 0 0.676332 -1.415440 0.133304 3 6 0 -0.630679 -0.740634 -0.014062 4 6 0 -0.616319 0.746690 0.003665 5 6 0 0.694026 1.403255 -0.163477 6 6 0 1.849176 0.713582 -0.083401 7 1 0 2.802127 -1.231333 0.207103 8 1 0 0.648787 -2.497572 0.257730 9 1 0 0.677936 2.478134 -0.341165 10 1 0 2.819857 1.200396 -0.155595 11 6 0 -1.723542 1.480826 0.198466 12 1 0 -1.724411 2.560339 0.220737 13 1 0 -2.703729 1.055902 0.354691 14 6 0 -1.755529 -1.456817 -0.185546 15 1 0 -2.735204 -1.015436 -0.297253 16 1 0 -1.775560 -2.536026 -0.221485 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1942422 2.3519085 1.3707874 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6088818926 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.000327 -0.000147 -0.008464 Ang= -0.97 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874875918717E-01 A.U. after 13 cycles NFock= 12 Conv=0.42D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000263136 0.000068618 0.000879589 2 6 0.001399376 0.002013820 0.001064738 3 6 -0.001361625 -0.002386145 0.000552543 4 6 -0.000038295 -0.000126512 -0.000555304 5 6 0.000152526 -0.001225942 -0.000277580 6 6 0.001315648 0.000404833 0.000645093 7 1 0.000436376 0.000304334 -0.000041009 8 1 -0.000111545 0.000156151 -0.000039615 9 1 0.000410376 -0.000029758 -0.000772473 10 1 -0.000425172 -0.000058411 0.000683126 11 6 -0.000162869 0.000118671 0.000361683 12 1 -0.000079491 -0.000080988 0.000145462 13 1 0.000092103 -0.000061611 -0.000102741 14 6 -0.000943751 0.000682751 -0.002327520 15 1 -0.000868718 -0.000063393 0.000334805 16 1 -0.000078075 0.000283582 -0.000550797 ------------------------------------------------------------------- Cartesian Forces: Max 0.002386145 RMS 0.000791770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003473051 RMS 0.000695116 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.25D-03 DEPred=-1.34D-03 R= 9.34D-01 TightC=F SS= 1.41D+00 RLast= 3.22D-01 DXNew= 8.4853D-01 9.6745D-01 Trust test= 9.34D-01 RLast= 3.22D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00819 0.01240 0.01531 0.01765 0.01825 Eigenvalues --- 0.01888 0.02079 0.02205 0.02586 0.02749 Eigenvalues --- 0.02837 0.02872 0.03076 0.15968 0.15989 Eigenvalues --- 0.15997 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16099 0.21940 0.22249 0.23905 0.24951 Eigenvalues --- 0.25042 0.30438 0.32885 0.34660 0.34765 Eigenvalues --- 0.34918 0.34985 0.35168 0.35912 0.35940 Eigenvalues --- 0.35961 0.35992 0.36899 0.53012 0.55151 Eigenvalues --- 0.56446 0.60648 RFO step: Lambda=-2.53519752D-04 EMin= 8.18778511D-03 Quartic linear search produced a step of 0.02862. Iteration 1 RMS(Cart)= 0.01526390 RMS(Int)= 0.00014271 Iteration 2 RMS(Cart)= 0.00017908 RMS(Int)= 0.00002498 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54606 -0.00131 0.00017 -0.00205 -0.00187 2.54419 R2 2.75890 -0.00066 0.00007 -0.00163 -0.00157 2.75733 R3 2.05850 -0.00042 0.00002 -0.00114 -0.00111 2.05739 R4 2.79357 -0.00347 0.00029 -0.01310 -0.01279 2.78079 R5 2.05907 -0.00019 0.00018 -0.00001 0.00017 2.05924 R6 2.81097 -0.00067 -0.00001 -0.00192 -0.00192 2.80905 R7 2.54069 -0.00325 0.00034 -0.00485 -0.00450 2.53619 R8 2.78760 -0.00120 0.00011 -0.00285 -0.00276 2.78484 R9 2.53734 0.00000 0.00001 -0.00001 0.00000 2.53734 R10 2.54688 -0.00161 0.00011 -0.00250 -0.00241 2.54447 R11 2.05902 -0.00015 -0.00005 -0.00062 -0.00067 2.05834 R12 2.05661 -0.00001 -0.00001 -0.00008 -0.00009 2.05652 R13 2.04042 -0.00008 -0.00001 -0.00029 -0.00030 2.04012 R14 2.04032 0.00004 -0.00002 0.00004 0.00002 2.04034 R15 2.04148 -0.00034 0.00002 -0.00091 -0.00089 2.04059 R16 2.04089 -0.00039 0.00002 -0.00106 -0.00104 2.03985 A1 2.10664 0.00001 -0.00013 -0.00068 -0.00087 2.10577 A2 2.12971 -0.00004 0.00010 0.00032 0.00041 2.13012 A3 2.04669 0.00004 0.00002 0.00058 0.00059 2.04728 A4 2.12891 -0.00022 -0.00001 -0.00141 -0.00144 2.12747 A5 2.12521 0.00005 -0.00030 -0.00055 -0.00086 2.12435 A6 2.02904 0.00017 0.00031 0.00188 0.00218 2.03122 A7 2.03387 0.00081 0.00032 0.00480 0.00504 2.03891 A8 2.10513 -0.00059 0.00022 -0.00223 -0.00207 2.10306 A9 2.14387 -0.00021 -0.00042 -0.00247 -0.00296 2.14092 A10 2.04010 -0.00046 -0.00005 -0.00180 -0.00190 2.03820 A11 2.14179 0.00011 -0.00009 0.00010 0.00003 2.14182 A12 2.10086 0.00035 0.00014 0.00184 0.00199 2.10285 A13 2.12569 -0.00022 0.00010 -0.00030 -0.00029 2.12540 A14 2.03135 0.00021 -0.00012 0.00034 0.00025 2.03159 A15 2.12605 0.00001 0.00004 -0.00006 0.00000 2.12606 A16 2.10443 0.00009 0.00014 0.00107 0.00115 2.10557 A17 2.04746 0.00001 -0.00010 -0.00027 -0.00033 2.04712 A18 2.13130 -0.00011 -0.00004 -0.00080 -0.00081 2.13049 A19 2.15352 0.00000 0.00003 0.00008 0.00011 2.15363 A20 2.15848 -0.00005 -0.00007 -0.00058 -0.00065 2.15783 A21 1.97117 0.00005 0.00004 0.00051 0.00055 1.97172 A22 2.15827 -0.00006 -0.00002 -0.00056 -0.00060 2.15767 A23 2.15563 -0.00031 0.00009 -0.00179 -0.00172 2.15391 A24 1.96927 0.00038 -0.00002 0.00238 0.00234 1.97161 D1 -0.01034 0.00026 -0.00130 0.01396 0.01265 0.00232 D2 3.12363 0.00005 -0.00093 0.00220 0.00128 3.12491 D3 -3.13249 0.00010 -0.00091 0.00072 -0.00020 -3.13269 D4 0.00148 -0.00012 -0.00054 -0.01104 -0.01158 -0.01010 D5 0.06321 0.00009 0.00041 0.00555 0.00596 0.06917 D6 -3.07905 0.00019 0.00063 0.00579 0.00642 -3.07264 D7 -3.09692 0.00024 0.00005 0.01817 0.01822 -3.07870 D8 0.04400 0.00035 0.00026 0.01842 0.01868 0.06268 D9 -0.14930 -0.00035 0.00194 -0.01445 -0.01250 -0.16181 D10 2.96596 -0.00010 -0.00153 -0.01035 -0.01191 2.95405 D11 2.99951 -0.00015 0.00159 -0.00330 -0.00169 2.99782 D12 -0.16841 0.00010 -0.00187 0.00080 -0.00109 -0.16951 D13 0.25114 0.00007 -0.00174 -0.00337 -0.00513 0.24601 D14 -2.85840 0.00006 -0.00158 -0.00860 -0.01018 -2.86858 D15 -2.86348 -0.00018 0.00185 -0.00758 -0.00576 -2.86924 D16 0.31017 -0.00019 0.00202 -0.01281 -0.01081 0.29936 D17 3.14052 0.00057 0.00264 0.02657 0.02920 -3.11346 D18 0.00422 0.00016 0.00493 0.01974 0.02466 0.02888 D19 -0.02911 0.00086 -0.00109 0.03105 0.02996 0.00085 D20 3.11777 0.00044 0.00119 0.02422 0.02542 -3.14000 D21 -0.21286 0.00042 0.00102 0.02332 0.02433 -0.18853 D22 2.94327 0.00039 0.00244 0.02499 0.02741 2.97068 D23 2.89748 0.00042 0.00085 0.02839 0.02923 2.92670 D24 -0.22959 0.00039 0.00227 0.03005 0.03231 -0.19727 D25 3.13337 0.00013 0.00028 0.00892 0.00920 -3.14062 D26 -0.00185 0.00011 0.00012 0.00754 0.00765 0.00581 D27 0.02491 0.00014 0.00045 0.00359 0.00404 0.02895 D28 -3.11030 0.00012 0.00029 0.00220 0.00249 -3.10781 D29 0.05449 -0.00035 -0.00029 -0.02414 -0.02443 0.03006 D30 -3.08640 -0.00046 -0.00052 -0.02439 -0.02491 -3.11130 D31 -3.10242 -0.00032 -0.00178 -0.02589 -0.02768 -3.13010 D32 0.03988 -0.00043 -0.00201 -0.02614 -0.02816 0.01172 Item Value Threshold Converged? Maximum Force 0.003473 0.000450 NO RMS Force 0.000695 0.000300 NO Maximum Displacement 0.066468 0.001800 NO RMS Displacement 0.015261 0.001200 NO Predicted change in Energy=-1.287643D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.176491 0.656685 0.025518 2 6 0 -0.096196 0.321762 0.755849 3 6 0 0.670716 1.323052 1.513915 4 6 0 0.332713 2.750339 1.272586 5 6 0 -0.927384 3.022752 0.558679 6 6 0 -1.627967 2.042532 -0.042439 7 1 0 -1.750491 -0.083288 -0.529714 8 1 0 0.247049 -0.709722 0.831145 9 1 0 -1.252378 4.061944 0.529063 10 1 0 -2.544367 2.242294 -0.594363 11 6 0 1.134584 3.759597 1.648411 12 1 0 0.899623 4.799678 1.479504 13 1 0 2.081987 3.617100 2.146284 14 6 0 1.604668 0.939302 2.398041 15 1 0 2.178561 1.629004 2.998873 16 1 0 1.860645 -0.093131 2.581756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346327 0.000000 3 C 2.464050 1.471529 0.000000 4 C 2.866402 2.519715 1.486483 0.000000 5 C 2.438152 2.832860 2.520987 1.473674 0.000000 6 C 1.459116 2.438162 2.867722 2.464659 1.346473 7 H 1.088723 2.133876 3.466475 3.951894 3.392578 8 H 2.131331 1.089700 2.185827 3.489159 3.922358 9 H 3.443124 3.921371 3.488517 2.187612 1.089229 10 H 2.183916 3.391910 3.953049 3.467160 2.133836 11 C 4.195583 3.759016 2.483952 1.342700 2.445847 12 H 4.856822 4.644035 3.484324 2.136351 2.709860 13 H 4.886654 4.187726 2.766629 2.138828 3.453990 14 C 3.666549 2.443581 1.342092 2.482815 3.759694 15 H 4.587224 3.451747 2.138295 2.764889 4.188552 16 H 4.039898 2.708376 2.135835 3.483364 4.644854 6 7 8 9 10 6 C 0.000000 7 H 2.184390 0.000000 8 H 3.442926 2.496903 0.000000 9 H 2.132067 4.307212 5.010822 0.000000 10 H 1.088262 2.458200 4.305633 2.498489 0.000000 11 C 3.665920 5.275950 4.629305 2.653665 4.568033 12 H 4.038177 5.907912 5.585671 2.465501 4.764683 13 H 4.586233 5.961688 4.880367 3.732463 5.550170 14 C 4.197974 4.568865 2.649070 4.626736 5.278897 15 H 4.889810 5.551605 3.728193 4.877551 5.966030 16 H 4.859822 4.766723 2.459374 5.582930 5.911520 11 12 13 14 15 11 C 0.000000 12 H 1.079585 0.000000 13 H 1.079702 1.800297 0.000000 14 C 2.955840 4.030298 2.731633 0.000000 15 H 2.730030 3.741302 2.165355 1.079834 0.000000 16 H 4.030113 5.106672 3.742251 1.079441 1.800223 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.839816 -0.725159 0.099166 2 6 0 0.681404 -1.410187 0.136773 3 6 0 -0.621695 -0.742792 -0.011259 4 6 0 -0.620015 0.743567 0.007877 5 6 0 0.685837 1.408165 -0.149521 6 6 0 1.842631 0.721733 -0.089285 7 1 0 2.805609 -1.217439 0.200274 8 1 0 0.659698 -2.492536 0.261262 9 1 0 0.665339 2.486733 -0.300157 10 1 0 2.810419 1.211598 -0.177224 11 6 0 -1.735596 1.468264 0.189916 12 1 0 -1.747109 2.547684 0.204891 13 1 0 -2.712689 1.034315 0.340694 14 6 0 -1.740333 -1.463724 -0.184796 15 1 0 -2.717922 -1.026598 -0.323661 16 1 0 -1.755639 -2.542959 -0.199306 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2024825 2.3594388 1.3739561 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7607648387 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000126 0.000190 -0.002998 Ang= -0.34 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873578515326E-01 A.U. after 11 cycles NFock= 10 Conv=0.57D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000627940 -0.000084284 -0.000484886 2 6 -0.000285225 -0.001211748 -0.000326040 3 6 -0.000248176 0.000617750 0.000742850 4 6 -0.000044099 0.000614571 -0.000254124 5 6 0.000390686 0.000208773 -0.000015207 6 6 -0.000177465 -0.000137320 -0.000236371 7 1 -0.000008119 0.000040726 0.000037038 8 1 0.000066223 -0.000114322 -0.000305610 9 1 -0.000032419 0.000158519 -0.000269475 10 1 -0.000298316 0.000003395 0.000149010 11 6 -0.000083667 0.000235981 0.000346218 12 1 0.000021622 -0.000027772 -0.000062884 13 1 0.000067769 0.000018431 0.000025250 14 6 0.001378176 -0.000217498 0.000353666 15 1 -0.000040719 -0.000020546 0.000169671 16 1 -0.000078331 -0.000084655 0.000130897 ------------------------------------------------------------------- Cartesian Forces: Max 0.001378176 RMS 0.000373184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001778760 RMS 0.000334012 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.30D-04 DEPred=-1.29D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 1.4270D+00 3.1609D-01 Trust test= 1.01D+00 RLast= 1.05D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00806 0.00950 0.01532 0.01734 0.01837 Eigenvalues --- 0.01922 0.02081 0.02200 0.02571 0.02803 Eigenvalues --- 0.02843 0.02861 0.03096 0.15928 0.15993 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16018 Eigenvalues --- 0.16094 0.21980 0.22278 0.24033 0.25001 Eigenvalues --- 0.25167 0.31927 0.33649 0.34691 0.34806 Eigenvalues --- 0.34908 0.35004 0.35306 0.35912 0.35938 Eigenvalues --- 0.35961 0.36012 0.38106 0.52990 0.55248 Eigenvalues --- 0.56441 0.68446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.40542525D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01515 -0.01515 Iteration 1 RMS(Cart)= 0.00789796 RMS(Int)= 0.00003052 Iteration 2 RMS(Cart)= 0.00005114 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54419 0.00078 -0.00003 0.00110 0.00108 2.54527 R2 2.75733 0.00020 -0.00002 0.00022 0.00020 2.75753 R3 2.05739 -0.00004 -0.00002 -0.00030 -0.00032 2.05707 R4 2.78079 0.00178 -0.00019 0.00412 0.00393 2.78472 R5 2.05924 0.00011 0.00000 0.00033 0.00033 2.05957 R6 2.80905 0.00092 -0.00003 0.00252 0.00249 2.81153 R7 2.53619 0.00140 -0.00007 0.00178 0.00171 2.53789 R8 2.78484 0.00030 -0.00004 0.00043 0.00038 2.78522 R9 2.53734 0.00026 0.00000 0.00047 0.00047 2.53780 R10 2.54447 0.00055 -0.00004 0.00058 0.00054 2.54500 R11 2.05834 0.00017 -0.00001 0.00039 0.00038 2.05872 R12 2.05652 0.00018 0.00000 0.00050 0.00050 2.05701 R13 2.04012 -0.00002 0.00000 -0.00011 -0.00011 2.04001 R14 2.04034 0.00007 0.00000 0.00020 0.00020 2.04054 R15 2.04059 0.00006 -0.00001 0.00002 0.00001 2.04060 R16 2.03985 0.00008 -0.00002 0.00007 0.00005 2.03990 A1 2.10577 -0.00001 -0.00001 -0.00015 -0.00017 2.10560 A2 2.13012 0.00003 0.00001 0.00022 0.00022 2.13034 A3 2.04728 -0.00002 0.00001 -0.00003 -0.00003 2.04725 A4 2.12747 -0.00009 -0.00002 -0.00043 -0.00046 2.12701 A5 2.12435 -0.00013 -0.00001 -0.00106 -0.00108 2.12327 A6 2.03122 0.00022 0.00003 0.00158 0.00161 2.03284 A7 2.03891 -0.00029 0.00008 -0.00002 0.00005 2.03896 A8 2.10306 0.00017 -0.00003 0.00023 0.00020 2.10326 A9 2.14092 0.00012 -0.00004 -0.00012 -0.00016 2.14075 A10 2.03820 0.00000 -0.00003 -0.00008 -0.00014 2.03806 A11 2.14182 0.00008 0.00000 0.00026 0.00027 2.14209 A12 2.10285 -0.00008 0.00003 -0.00009 -0.00005 2.10280 A13 2.12540 0.00027 0.00000 0.00133 0.00130 2.12670 A14 2.03159 0.00000 0.00000 0.00026 0.00028 2.03187 A15 2.12606 -0.00026 0.00000 -0.00155 -0.00154 2.12452 A16 2.10557 0.00013 0.00002 0.00074 0.00074 2.10632 A17 2.04712 -0.00006 -0.00001 -0.00027 -0.00027 2.04685 A18 2.13049 -0.00007 -0.00001 -0.00047 -0.00047 2.13002 A19 2.15363 -0.00004 0.00000 -0.00025 -0.00025 2.15338 A20 2.15783 0.00005 -0.00001 0.00021 0.00020 2.15803 A21 1.97172 -0.00001 0.00001 0.00003 0.00004 1.97176 A22 2.15767 0.00008 -0.00001 0.00044 0.00042 2.15809 A23 2.15391 -0.00003 -0.00003 -0.00048 -0.00052 2.15339 A24 1.97161 -0.00005 0.00004 0.00004 0.00006 1.97167 D1 0.00232 0.00014 0.00019 0.00553 0.00572 0.00804 D2 3.12491 0.00018 0.00002 0.01144 0.01146 3.13637 D3 -3.13269 0.00009 0.00000 -0.00105 -0.00106 -3.13375 D4 -0.01010 0.00013 -0.00018 0.00486 0.00468 -0.00542 D5 0.06917 0.00004 0.00009 0.00272 0.00280 0.07197 D6 -3.07264 0.00006 0.00010 0.00265 0.00274 -3.06989 D7 -3.07870 0.00008 0.00028 0.00899 0.00927 -3.06943 D8 0.06268 0.00010 0.00028 0.00893 0.00921 0.07189 D9 -0.16181 -0.00011 -0.00019 -0.00329 -0.00348 -0.16528 D10 2.95405 0.00003 -0.00018 0.00071 0.00054 2.95458 D11 2.99782 -0.00015 -0.00003 -0.00888 -0.00891 2.98892 D12 -0.16951 -0.00001 -0.00002 -0.00487 -0.00489 -0.17440 D13 0.24601 -0.00005 -0.00008 -0.00637 -0.00644 0.23957 D14 -2.86858 -0.00006 -0.00015 -0.01005 -0.01020 -2.87878 D15 -2.86924 -0.00019 -0.00009 -0.01047 -0.01056 -2.87979 D16 0.29936 -0.00020 -0.00016 -0.01415 -0.01432 0.28504 D17 -3.11346 0.00006 0.00044 0.00825 0.00869 -3.10477 D18 0.02888 -0.00020 0.00037 -0.00255 -0.00217 0.02671 D19 0.00085 0.00020 0.00045 0.01250 0.01295 0.01380 D20 -3.14000 -0.00006 0.00039 0.00170 0.00208 -3.13791 D21 -0.18853 0.00014 0.00037 0.01452 0.01489 -0.17364 D22 2.97068 0.00008 0.00042 0.01201 0.01242 2.98310 D23 2.92670 0.00016 0.00044 0.01812 0.01857 2.94527 D24 -0.19727 0.00009 0.00049 0.01561 0.01610 -0.18118 D25 -3.14062 -0.00005 0.00014 0.00089 0.00103 -3.13959 D26 0.00581 0.00002 0.00012 0.00288 0.00300 0.00880 D27 0.02895 -0.00007 0.00006 -0.00293 -0.00287 0.02608 D28 -3.10781 0.00000 0.00004 -0.00094 -0.00090 -3.10871 D29 0.03006 -0.00019 -0.00037 -0.01292 -0.01330 0.01676 D30 -3.11130 -0.00021 -0.00038 -0.01286 -0.01324 -3.12455 D31 -3.13010 -0.00011 -0.00042 -0.01026 -0.01068 -3.14079 D32 0.01172 -0.00013 -0.00043 -0.01019 -0.01062 0.00109 Item Value Threshold Converged? Maximum Force 0.001779 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.038747 0.001800 NO RMS Displacement 0.007898 0.001200 NO Predicted change in Energy=-2.337033D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.181526 0.654887 0.029837 2 6 0 -0.098189 0.319752 0.756611 3 6 0 0.671415 1.322699 1.513800 4 6 0 0.334283 2.751278 1.270794 5 6 0 -0.922240 3.023591 0.550169 6 6 0 -1.629558 2.041813 -0.041075 7 1 0 -1.756496 -0.084482 -0.524862 8 1 0 0.248070 -0.711395 0.824970 9 1 0 -1.241350 4.064404 0.508559 10 1 0 -2.549681 2.241495 -0.587321 11 6 0 1.131982 3.761102 1.654775 12 1 0 0.896910 4.801033 1.485480 13 1 0 2.076428 3.619113 2.158605 14 6 0 1.609675 0.939277 2.394874 15 1 0 2.179652 1.628565 2.999905 16 1 0 1.865897 -0.093233 2.577985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346898 0.000000 3 C 2.466072 1.473611 0.000000 4 C 2.869234 2.522644 1.487799 0.000000 5 C 2.439003 2.834153 2.522172 1.473874 0.000000 6 C 1.459220 2.438624 2.868665 2.465971 1.346758 7 H 1.088553 2.134375 3.468581 3.954399 3.392904 8 H 2.131363 1.089877 2.188892 3.492319 3.923679 9 H 3.443480 3.923106 3.490862 2.188132 1.089428 10 H 2.184046 3.392501 3.954030 3.468389 2.134039 11 C 4.200157 3.763364 2.485519 1.342948 2.446202 12 H 4.860999 4.647940 3.485750 2.136383 2.709873 13 H 4.892091 4.192890 2.768276 2.139255 3.454522 14 C 3.669480 2.446328 1.342995 2.484658 3.762698 15 H 4.589866 3.454551 2.139355 2.766893 4.191544 16 H 4.042218 2.710276 2.136385 3.485087 4.647616 6 7 8 9 10 6 C 0.000000 7 H 2.184329 0.000000 8 H 3.443207 2.496668 0.000000 9 H 2.131590 4.306575 5.012658 0.000000 10 H 1.088524 2.458295 4.305988 2.497134 0.000000 11 C 3.668510 5.280402 4.633908 2.653019 4.570651 12 H 4.040632 5.911877 5.589644 2.463565 4.767256 13 H 4.589205 5.967321 4.886181 3.732102 5.553272 14 C 4.200246 4.572095 2.653919 4.631732 5.281052 15 H 4.891668 5.554437 3.733197 4.882967 5.967451 16 H 4.861697 4.769640 2.464255 5.587795 5.913328 11 12 13 14 15 11 C 0.000000 12 H 1.079526 0.000000 13 H 1.079807 1.800360 0.000000 14 C 2.956118 4.030905 2.730421 0.000000 15 H 2.730330 3.742121 2.163498 1.079839 0.000000 16 H 4.030738 5.107479 3.741886 1.079470 1.800290 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842891 -0.723255 0.093414 2 6 0 0.685276 -1.410498 0.135354 3 6 0 -0.620881 -0.744116 -0.010988 4 6 0 -0.621663 0.743538 0.009774 5 6 0 0.684255 1.410276 -0.139699 6 6 0 1.842178 0.724282 -0.090862 7 1 0 2.809709 -1.213251 0.193994 8 1 0 0.666747 -2.492186 0.267417 9 1 0 0.663882 2.490781 -0.277346 10 1 0 2.808908 1.215607 -0.185296 11 6 0 -1.740015 1.466771 0.182208 12 1 0 -1.752906 2.546115 0.197235 13 1 0 -2.717700 1.031568 0.326134 14 6 0 -1.740002 -1.467094 -0.179828 15 1 0 -2.717460 -1.031667 -0.324855 16 1 0 -1.753408 -2.546394 -0.193521 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2007349 2.3564966 1.3716800 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6987399901 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000008 -0.000773 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873329705646E-01 A.U. after 12 cycles NFock= 11 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222013 0.000109141 -0.000067021 2 6 0.000077547 -0.000004704 -0.000263522 3 6 -0.000014469 0.000176503 0.000315008 4 6 -0.000028571 -0.000137955 -0.000111050 5 6 0.000238706 -0.000112669 0.000081201 6 6 -0.000092199 -0.000054597 0.000036588 7 1 -0.000086503 -0.000026423 0.000135403 8 1 0.000000470 0.000141305 0.000052456 9 1 -0.000017983 0.000078257 -0.000093086 10 1 -0.000052283 0.000015677 0.000002496 11 6 -0.000143736 -0.000150392 0.000077299 12 1 0.000011085 -0.000007403 -0.000047786 13 1 -0.000037865 0.000007945 0.000064018 14 6 -0.000208701 -0.000000068 -0.000014487 15 1 0.000154495 -0.000000640 -0.000183661 16 1 -0.000022006 -0.000033977 0.000016146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315008 RMS 0.000113738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000239347 RMS 0.000080246 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.49D-05 DEPred=-2.34D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 5.31D-02 DXNew= 1.4270D+00 1.5925D-01 Trust test= 1.06D+00 RLast= 5.31D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00594 0.00951 0.01552 0.01800 0.01824 Eigenvalues --- 0.01932 0.02091 0.02196 0.02502 0.02729 Eigenvalues --- 0.02840 0.02901 0.03565 0.15926 0.15994 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16013 Eigenvalues --- 0.16144 0.21982 0.22308 0.24172 0.25017 Eigenvalues --- 0.25105 0.31836 0.34039 0.34698 0.34786 Eigenvalues --- 0.34926 0.34981 0.35412 0.35912 0.35938 Eigenvalues --- 0.35965 0.36016 0.38810 0.53049 0.55249 Eigenvalues --- 0.56629 0.71590 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.73406866D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.06746 -0.03336 -0.03410 Iteration 1 RMS(Cart)= 0.00686691 RMS(Int)= 0.00001557 Iteration 2 RMS(Cart)= 0.00002509 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54527 -0.00011 0.00001 -0.00007 -0.00005 2.54521 R2 2.75753 -0.00008 -0.00004 -0.00021 -0.00025 2.75728 R3 2.05707 -0.00001 -0.00006 -0.00005 -0.00011 2.05696 R4 2.78472 -0.00009 -0.00017 0.00019 0.00002 2.78474 R5 2.05957 -0.00013 0.00003 -0.00036 -0.00033 2.05924 R6 2.81153 -0.00024 0.00010 -0.00030 -0.00020 2.81134 R7 2.53789 -0.00016 -0.00004 -0.00004 -0.00008 2.53781 R8 2.78522 -0.00012 -0.00007 -0.00023 -0.00030 2.78492 R9 2.53780 -0.00019 0.00003 -0.00027 -0.00024 2.53756 R10 2.54500 -0.00001 -0.00005 0.00007 0.00002 2.54503 R11 2.05872 0.00008 0.00000 0.00031 0.00031 2.05903 R12 2.05701 0.00005 0.00003 0.00021 0.00024 2.05725 R13 2.04001 0.00000 -0.00002 -0.00002 -0.00004 2.03997 R14 2.04054 0.00000 0.00001 0.00002 0.00003 2.04057 R15 2.04060 -0.00002 -0.00003 -0.00005 -0.00008 2.04052 R16 2.03990 0.00003 -0.00003 0.00010 0.00007 2.03997 A1 2.10560 0.00002 -0.00004 0.00011 0.00006 2.10566 A2 2.13034 -0.00002 0.00003 -0.00009 -0.00007 2.13027 A3 2.04725 0.00000 0.00002 -0.00001 0.00001 2.04726 A4 2.12701 0.00006 -0.00008 0.00030 0.00022 2.12723 A5 2.12327 0.00005 -0.00010 0.00018 0.00008 2.12335 A6 2.03284 -0.00010 0.00018 -0.00050 -0.00032 2.03252 A7 2.03896 -0.00007 0.00018 -0.00013 0.00004 2.03900 A8 2.10326 -0.00008 -0.00006 -0.00041 -0.00047 2.10279 A9 2.14075 0.00016 -0.00011 0.00060 0.00049 2.14124 A10 2.03806 0.00007 -0.00007 0.00055 0.00046 2.03852 A11 2.14209 -0.00005 0.00002 -0.00026 -0.00024 2.14185 A12 2.10280 -0.00002 0.00006 -0.00023 -0.00017 2.10264 A13 2.12670 0.00003 0.00008 0.00052 0.00058 2.12728 A14 2.03187 0.00003 0.00003 0.00017 0.00021 2.03208 A15 2.12452 -0.00006 -0.00010 -0.00067 -0.00077 2.12375 A16 2.10632 -0.00011 0.00009 -0.00033 -0.00025 2.10607 A17 2.04685 0.00006 -0.00003 0.00025 0.00023 2.04708 A18 2.13002 0.00004 -0.00006 0.00008 0.00002 2.13004 A19 2.15338 -0.00002 -0.00001 -0.00018 -0.00019 2.15318 A20 2.15803 0.00002 -0.00001 0.00014 0.00013 2.15817 A21 1.97176 0.00001 0.00002 0.00004 0.00006 1.97182 A22 2.15809 0.00001 0.00001 0.00013 0.00014 2.15822 A23 2.15339 -0.00002 -0.00009 -0.00017 -0.00027 2.15312 A24 1.97167 0.00001 0.00008 0.00007 0.00015 1.97183 D1 0.00804 0.00006 0.00082 0.00204 0.00285 0.01089 D2 3.13637 -0.00001 0.00082 0.00067 0.00148 3.13785 D3 -3.13375 0.00012 -0.00008 0.00416 0.00408 -3.12967 D4 -0.00542 0.00006 -0.00008 0.00279 0.00271 -0.00271 D5 0.07197 0.00000 0.00039 -0.00034 0.00005 0.07203 D6 -3.06989 0.00000 0.00040 -0.00055 -0.00015 -3.07004 D7 -3.06943 -0.00006 0.00125 -0.00236 -0.00112 -3.07055 D8 0.07189 -0.00006 0.00126 -0.00258 -0.00132 0.07056 D9 -0.16528 -0.00005 -0.00066 0.00092 0.00026 -0.16503 D10 2.95458 0.00002 -0.00037 0.00406 0.00369 2.95827 D11 2.98892 0.00001 -0.00066 0.00222 0.00156 2.99048 D12 -0.17440 0.00008 -0.00037 0.00536 0.00499 -0.16941 D13 0.23957 -0.00001 -0.00061 -0.00525 -0.00586 0.23370 D14 -2.87878 -0.00005 -0.00104 -0.00817 -0.00921 -2.88799 D15 -2.87979 -0.00008 -0.00091 -0.00845 -0.00936 -2.88916 D16 0.28504 -0.00012 -0.00133 -0.01137 -0.01271 0.27233 D17 -3.10477 -0.00024 0.00158 -0.00716 -0.00557 -3.11034 D18 0.02671 -0.00006 0.00069 -0.00261 -0.00192 0.02479 D19 0.01380 -0.00017 0.00190 -0.00384 -0.00194 0.01186 D20 -3.13791 0.00001 0.00101 0.00071 0.00171 -3.13620 D21 -0.17364 0.00006 0.00183 0.00710 0.00893 -0.16471 D22 2.98310 0.00002 0.00177 0.00560 0.00737 2.99048 D23 2.94527 0.00010 0.00225 0.00995 0.01220 2.95747 D24 -0.18118 0.00006 0.00219 0.00845 0.01064 -0.17054 D25 -3.13959 -0.00002 0.00038 -0.00016 0.00022 -3.13937 D26 0.00880 -0.00004 0.00046 -0.00071 -0.00024 0.00856 D27 0.02608 -0.00006 -0.00006 -0.00320 -0.00325 0.02283 D28 -3.10871 -0.00008 0.00002 -0.00374 -0.00372 -3.11243 D29 0.01676 -0.00007 -0.00173 -0.00442 -0.00615 0.01060 D30 -3.12455 -0.00007 -0.00174 -0.00420 -0.00594 -3.13049 D31 -3.14079 -0.00003 -0.00166 -0.00284 -0.00450 3.13790 D32 0.00109 -0.00003 -0.00168 -0.00261 -0.00429 -0.00319 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.025727 0.001800 NO RMS Displacement 0.006867 0.001200 NO Predicted change in Energy=-5.568748D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.183702 0.654348 0.032280 2 6 0 -0.099821 0.319605 0.758370 3 6 0 0.671189 1.322888 1.513704 4 6 0 0.334538 2.751322 1.269819 5 6 0 -0.918642 3.024032 0.543868 6 6 0 -1.629123 2.041759 -0.042770 7 1 0 -1.761663 -0.085981 -0.517895 8 1 0 0.245314 -0.711603 0.828687 9 1 0 -1.234109 4.065826 0.495290 10 1 0 -2.549788 2.241581 -0.588303 11 6 0 1.128409 3.761168 1.661154 12 1 0 0.893558 4.801067 1.491482 13 1 0 2.069012 3.619405 2.172219 14 6 0 1.612889 0.939314 2.390969 15 1 0 2.187885 1.628541 2.991222 16 1 0 1.869328 -0.093369 2.573012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346870 0.000000 3 C 2.466208 1.473622 0.000000 4 C 2.869469 2.522597 1.487695 0.000000 5 C 2.438725 2.833797 2.522307 1.473715 0.000000 6 C 1.459089 2.438526 2.868941 2.466239 1.346770 7 H 1.088494 2.134261 3.468584 3.954778 3.392670 8 H 2.131237 1.089703 2.188555 3.492049 3.923122 9 H 3.443124 3.923008 3.491566 2.188257 1.089593 10 H 2.184176 3.392618 3.954380 3.468687 2.134169 11 C 4.201360 3.764031 2.485157 1.342820 2.445837 12 H 4.862053 4.648415 3.485351 2.136140 2.709225 13 H 4.893981 4.194221 2.767949 2.139228 3.454283 14 C 3.669542 2.445975 1.342953 2.484861 3.763839 15 H 4.590424 3.454351 2.139358 2.767447 4.193739 16 H 4.041707 2.709432 2.136225 3.485134 4.648483 6 7 8 9 10 6 C 0.000000 7 H 2.184168 0.000000 8 H 3.442957 2.496526 0.000000 9 H 2.131289 4.306084 5.012352 0.000000 10 H 1.088650 2.458382 4.306013 2.496609 0.000000 11 C 3.669293 5.282171 4.634495 2.652084 4.571470 12 H 4.041242 5.913632 5.590085 2.461696 4.767925 13 H 4.590354 5.969981 4.887595 3.731219 5.554475 14 C 4.201085 4.571687 2.652643 4.634013 5.282030 15 H 4.893405 5.554496 3.731811 4.886725 5.969453 16 H 4.862124 4.768423 2.462175 5.589915 5.913924 11 12 13 14 15 11 C 0.000000 12 H 1.079506 0.000000 13 H 1.079823 1.800394 0.000000 14 C 2.954694 4.029845 2.727414 0.000000 15 H 2.727576 3.740244 2.156023 1.079796 0.000000 16 H 4.029628 5.106597 3.739679 1.079506 1.800375 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.843224 -0.723682 0.089733 2 6 0 0.685467 -1.410569 0.132671 3 6 0 -0.620837 -0.743901 -0.011156 4 6 0 -0.621443 0.743634 0.010648 5 6 0 0.684778 1.410776 -0.132684 6 6 0 1.842682 0.724344 -0.089605 7 1 0 2.810074 -1.214593 0.184745 8 1 0 0.666728 -2.492354 0.262454 9 1 0 0.665244 2.492433 -0.262498 10 1 0 2.809379 1.215820 -0.185033 11 6 0 -1.740979 1.466667 0.175044 12 1 0 -1.753813 2.545985 0.190542 13 1 0 -2.719835 1.031482 0.310965 14 6 0 -1.740446 -1.467244 -0.174784 15 1 0 -2.719084 -1.032318 -0.312863 16 1 0 -1.753372 -2.546598 -0.187521 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2025435 2.3564673 1.3710268 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.7021369694 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000014 0.000013 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873251523591E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105993 0.000040638 0.000056916 2 6 -0.000068944 0.000018695 -0.000047234 3 6 0.000124973 0.000144539 -0.000039645 4 6 -0.000149107 -0.000231864 -0.000001597 5 6 0.000071690 -0.000030849 0.000032304 6 6 -0.000096030 -0.000006520 -0.000004574 7 1 -0.000040143 -0.000038446 0.000023170 8 1 0.000015739 0.000040227 0.000035019 9 1 -0.000002370 0.000026958 -0.000012190 10 1 0.000056116 0.000010721 -0.000045656 11 6 -0.000011342 0.000050922 0.000095929 12 1 0.000025150 0.000024622 -0.000037209 13 1 -0.000021624 0.000016483 0.000038216 14 6 -0.000025525 -0.000044319 -0.000108392 15 1 0.000070133 -0.000000107 -0.000065892 16 1 -0.000054710 -0.000021699 0.000080835 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231864 RMS 0.000067280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119476 RMS 0.000044752 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -7.82D-06 DEPred=-5.57D-06 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 1.4270D+00 9.5973D-02 Trust test= 1.40D+00 RLast= 3.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00277 0.01058 0.01605 0.01755 0.01826 Eigenvalues --- 0.01929 0.02120 0.02209 0.02471 0.02787 Eigenvalues --- 0.02840 0.03080 0.03982 0.15964 0.15991 Eigenvalues --- 0.15999 0.16000 0.16000 0.16003 0.16046 Eigenvalues --- 0.16111 0.21942 0.22258 0.24032 0.24954 Eigenvalues --- 0.25126 0.31930 0.34186 0.34695 0.34769 Eigenvalues --- 0.34935 0.35095 0.35406 0.35914 0.35956 Eigenvalues --- 0.35963 0.36010 0.38832 0.53039 0.55276 Eigenvalues --- 0.57437 0.71750 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.91857466D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79603 -0.72769 -0.09283 0.02449 Iteration 1 RMS(Cart)= 0.01311601 RMS(Int)= 0.00004521 Iteration 2 RMS(Cart)= 0.00007344 RMS(Int)= 0.00000971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54521 -0.00007 0.00008 -0.00020 -0.00012 2.54510 R2 2.75728 -0.00001 -0.00015 -0.00018 -0.00032 2.75696 R3 2.05696 0.00004 -0.00008 0.00009 0.00000 2.05696 R4 2.78474 -0.00005 0.00060 -0.00018 0.00042 2.78516 R5 2.05924 -0.00003 -0.00024 -0.00003 -0.00027 2.05897 R6 2.81134 -0.00011 0.00006 -0.00018 -0.00013 2.81121 R7 2.53781 -0.00005 0.00016 -0.00017 0.00000 2.53781 R8 2.78492 -0.00003 -0.00015 -0.00018 -0.00033 2.78459 R9 2.53756 0.00009 -0.00016 0.00038 0.00022 2.53778 R10 2.54503 0.00000 0.00011 -0.00010 0.00002 2.54504 R11 2.05903 0.00003 0.00029 0.00009 0.00038 2.05941 R12 2.05725 -0.00002 0.00023 -0.00009 0.00013 2.05738 R13 2.03997 0.00002 -0.00003 0.00009 0.00006 2.04003 R14 2.04057 0.00000 0.00004 0.00001 0.00005 2.04062 R15 2.04052 0.00000 -0.00004 -0.00003 -0.00007 2.04044 R16 2.03997 0.00002 0.00008 0.00004 0.00012 2.04009 A1 2.10566 0.00001 0.00006 0.00011 0.00017 2.10582 A2 2.13027 -0.00002 -0.00005 -0.00015 -0.00019 2.13008 A3 2.04726 0.00001 -0.00001 0.00004 0.00003 2.04729 A4 2.12723 0.00004 0.00018 0.00050 0.00067 2.12790 A5 2.12335 0.00002 0.00001 -0.00008 -0.00006 2.12329 A6 2.03252 -0.00007 -0.00019 -0.00041 -0.00060 2.03192 A7 2.03900 -0.00003 -0.00009 0.00055 0.00043 2.03943 A8 2.10279 -0.00009 -0.00031 -0.00083 -0.00113 2.10166 A9 2.14124 0.00012 0.00045 0.00027 0.00073 2.14198 A10 2.03852 0.00003 0.00041 0.00063 0.00099 2.03952 A11 2.14185 0.00002 -0.00017 -0.00008 -0.00024 2.14162 A12 2.10264 -0.00006 -0.00018 -0.00055 -0.00071 2.10192 A13 2.12728 0.00001 0.00056 0.00056 0.00109 2.12837 A14 2.03208 -0.00001 0.00018 -0.00022 -0.00002 2.03205 A15 2.12375 -0.00001 -0.00072 -0.00034 -0.00104 2.12270 A16 2.10607 -0.00006 -0.00017 -0.00009 -0.00028 2.10579 A17 2.04708 0.00004 0.00017 0.00012 0.00030 2.04738 A18 2.13004 0.00002 0.00001 -0.00004 -0.00002 2.13002 A19 2.15318 0.00001 -0.00017 0.00006 -0.00011 2.15307 A20 2.15817 0.00001 0.00014 0.00010 0.00024 2.15841 A21 1.97182 -0.00002 0.00004 -0.00017 -0.00013 1.97169 A22 2.15822 0.00000 0.00015 0.00002 0.00018 2.15840 A23 2.15312 0.00001 -0.00021 -0.00001 -0.00022 2.15290 A24 1.97183 -0.00001 0.00007 -0.00002 0.00004 1.97187 D1 0.01089 0.00001 0.00235 0.00044 0.00279 0.01368 D2 3.13785 0.00002 0.00193 0.00135 0.00328 3.14113 D3 -3.12967 0.00000 0.00318 -0.00090 0.00228 -3.12739 D4 -0.00271 0.00001 0.00276 0.00002 0.00277 0.00006 D5 0.07203 -0.00004 0.00009 -0.00434 -0.00426 0.06777 D6 -3.07004 -0.00004 -0.00009 -0.00390 -0.00399 -3.07403 D7 -3.07055 -0.00003 -0.00070 -0.00307 -0.00377 -3.07432 D8 0.07056 -0.00004 -0.00088 -0.00262 -0.00351 0.06706 D9 -0.16503 0.00005 0.00027 0.00760 0.00788 -0.15715 D10 2.95827 0.00003 0.00326 0.00694 0.01021 2.96848 D11 2.99048 0.00004 0.00067 0.00673 0.00741 2.99789 D12 -0.16941 0.00002 0.00367 0.00607 0.00974 -0.15967 D13 0.23370 -0.00007 -0.00498 -0.01165 -0.01663 0.21707 D14 -2.88799 -0.00007 -0.00778 -0.01165 -0.01942 -2.90742 D15 -2.88916 -0.00005 -0.00803 -0.01096 -0.01900 -2.90815 D16 0.27233 -0.00005 -0.01083 -0.01096 -0.02179 0.25054 D17 -3.11034 -0.00007 -0.00456 -0.00102 -0.00557 -3.11592 D18 0.02479 -0.00007 -0.00228 -0.00333 -0.00561 0.01917 D19 0.01186 -0.00009 -0.00139 -0.00172 -0.00311 0.00874 D20 -3.13620 -0.00009 0.00088 -0.00403 -0.00315 -3.13935 D21 -0.16471 0.00004 0.00753 0.00840 0.01593 -0.14877 D22 2.99048 0.00003 0.00605 0.00794 0.01399 3.00446 D23 2.95747 0.00004 0.01026 0.00840 0.01867 2.97613 D24 -0.17054 0.00003 0.00878 0.00794 0.01672 -0.15382 D25 -3.13937 -0.00004 0.00002 -0.00167 -0.00165 -3.14102 D26 0.00856 -0.00004 -0.00018 -0.00143 -0.00161 0.00695 D27 0.02283 -0.00004 -0.00288 -0.00168 -0.00456 0.01827 D28 -3.11243 -0.00004 -0.00308 -0.00144 -0.00452 -3.11695 D29 0.01060 0.00001 -0.00521 -0.00039 -0.00560 0.00501 D30 -3.13049 0.00002 -0.00502 -0.00085 -0.00588 -3.13636 D31 3.13790 0.00002 -0.00364 0.00010 -0.00354 3.13436 D32 -0.00319 0.00002 -0.00345 -0.00037 -0.00382 -0.00701 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.045279 0.001800 NO RMS Displacement 0.013116 0.001200 NO Predicted change in Energy=-5.548936D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.188546 0.653172 0.037718 2 6 0 -0.104692 0.318771 0.763890 3 6 0 0.671942 1.323096 1.512482 4 6 0 0.334189 2.751363 1.269572 5 6 0 -0.912781 3.024639 0.533567 6 6 0 -1.627194 2.041969 -0.047628 7 1 0 -1.771201 -0.088696 -0.505390 8 1 0 0.237012 -0.713071 0.839230 9 1 0 -1.222195 4.067889 0.474061 10 1 0 -2.546151 2.242691 -0.595842 11 6 0 1.121005 3.761910 1.673550 12 1 0 0.886083 4.801756 1.503453 13 1 0 2.055392 3.621009 2.196180 14 6 0 1.621390 0.939154 2.381190 15 1 0 2.204968 1.628183 2.973263 16 1 0 1.876052 -0.093933 2.563811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346808 0.000000 3 C 2.466808 1.473845 0.000000 4 C 2.870295 2.523061 1.487626 0.000000 5 C 2.438394 2.833334 2.522870 1.473539 0.000000 6 C 1.458922 2.438440 2.869974 2.466836 1.346778 7 H 1.088496 2.134094 3.468993 3.955894 3.392517 8 H 2.131023 1.089557 2.188243 3.492412 3.922490 9 H 3.442647 3.922843 3.492844 2.188243 1.089793 10 H 2.184276 3.392796 3.955605 3.469132 2.134222 11 C 4.204072 3.766301 2.485038 1.342938 2.445285 12 H 4.864485 4.650349 3.485257 2.136211 2.708272 13 H 4.897974 4.197880 2.767992 2.139492 3.453982 14 C 3.670067 2.445382 1.342951 2.485294 3.766296 15 H 4.591732 3.454043 2.139422 2.768377 4.197924 16 H 4.041172 2.708023 2.136152 3.485414 4.650266 6 7 8 9 10 6 C 0.000000 7 H 2.184038 0.000000 8 H 3.442678 2.496151 0.000000 9 H 2.130853 4.305570 5.012007 0.000000 10 H 1.088720 2.458474 4.306038 2.495776 0.000000 11 C 3.670592 5.285812 4.637131 2.650091 4.572330 12 H 4.042133 5.917190 5.592478 2.458261 4.768237 13 H 4.592328 5.975216 4.892041 3.729339 5.556019 14 C 4.203410 4.571488 2.650282 4.638114 5.284915 15 H 4.897189 5.555054 3.729399 4.893222 5.974049 16 H 4.863581 4.766810 2.458447 5.593474 5.916004 11 12 13 14 15 11 C 0.000000 12 H 1.079538 0.000000 13 H 1.079849 1.800366 0.000000 14 C 2.952810 4.028746 2.723037 0.000000 15 H 2.723420 3.737829 2.144198 1.079756 0.000000 16 H 4.028670 5.106091 3.737393 1.079570 1.800422 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844104 -0.724361 0.082044 2 6 0 0.686294 -1.411054 0.124711 3 6 0 -0.620906 -0.743771 -0.010134 4 6 0 -0.621310 0.743709 0.010670 5 6 0 0.685572 1.411633 -0.120682 6 6 0 1.843616 0.725019 -0.084535 7 1 0 2.811065 -1.216651 0.168403 8 1 0 0.667652 -2.493443 0.248084 9 1 0 0.667026 2.494961 -0.237755 10 1 0 2.810208 1.217490 -0.176639 11 6 0 -1.742812 1.466993 0.160924 12 1 0 -1.755442 2.546337 0.177043 13 1 0 -2.723604 1.032204 0.283727 14 6 0 -1.741495 -1.468051 -0.162499 15 1 0 -2.722134 -1.034148 -0.288787 16 1 0 -1.753151 -2.547460 -0.177072 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2049032 2.3562507 1.3694318 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6971338575 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000012 0.000012 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873172715941E-01 A.U. after 12 cycles NFock= 11 Conv=0.32D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046888 -0.000003980 0.000051402 2 6 -0.000052091 0.000148223 0.000164472 3 6 0.000031305 0.000043419 -0.000321303 4 6 0.000002275 -0.000191631 0.000028043 5 6 -0.000083293 0.000069036 0.000004667 6 6 -0.000100574 -0.000000279 0.000059392 7 1 -0.000015287 -0.000038317 -0.000036094 8 1 -0.000001313 -0.000061160 0.000053153 9 1 0.000017109 -0.000020319 0.000056792 10 1 0.000139073 0.000005746 -0.000107008 11 6 0.000002134 0.000089170 0.000016702 12 1 0.000006664 0.000015479 0.000015921 13 1 -0.000021145 0.000008356 0.000007022 14 6 -0.000016914 -0.000082169 -0.000024579 15 1 0.000033922 0.000007268 0.000002472 16 1 0.000011247 0.000011159 0.000028946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321303 RMS 0.000077618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148877 RMS 0.000045504 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.88D-06 DEPred=-5.55D-06 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 1.4270D+00 1.6983D-01 Trust test= 1.42D+00 RLast= 5.66D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00137 0.01098 0.01565 0.01720 0.01828 Eigenvalues --- 0.01869 0.02119 0.02209 0.02558 0.02831 Eigenvalues --- 0.02852 0.03303 0.04620 0.15960 0.15992 Eigenvalues --- 0.15999 0.16000 0.16001 0.16004 0.16059 Eigenvalues --- 0.16229 0.22018 0.22311 0.24115 0.24918 Eigenvalues --- 0.25239 0.32517 0.34231 0.34698 0.34834 Eigenvalues --- 0.34926 0.35368 0.35519 0.35920 0.35946 Eigenvalues --- 0.35992 0.36062 0.38991 0.53015 0.55307 Eigenvalues --- 0.57706 0.72525 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.39988717D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.98498 -1.12089 0.05931 0.05920 0.01740 Iteration 1 RMS(Cart)= 0.01940526 RMS(Int)= 0.00009127 Iteration 2 RMS(Cart)= 0.00014985 RMS(Int)= 0.00002298 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002298 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54510 -0.00003 -0.00016 0.00010 -0.00004 2.54505 R2 2.75696 0.00003 -0.00027 -0.00002 -0.00026 2.75671 R3 2.05696 0.00005 0.00006 0.00008 0.00014 2.05710 R4 2.78516 -0.00015 0.00033 -0.00019 0.00014 2.78530 R5 2.05897 0.00006 -0.00025 0.00023 -0.00002 2.05895 R6 2.81121 -0.00006 -0.00026 0.00015 -0.00013 2.81108 R7 2.53781 0.00004 -0.00005 0.00036 0.00031 2.53812 R8 2.78459 0.00002 -0.00027 0.00001 -0.00027 2.78432 R9 2.53778 0.00009 0.00022 0.00005 0.00027 2.53805 R10 2.54504 0.00001 0.00001 0.00007 0.00009 2.54514 R11 2.05941 -0.00003 0.00031 0.00002 0.00033 2.05974 R12 2.05738 -0.00006 0.00006 -0.00007 -0.00001 2.05737 R13 2.04003 0.00001 0.00008 -0.00004 0.00004 2.04007 R14 2.04062 -0.00002 0.00003 -0.00003 0.00000 2.04061 R15 2.04044 0.00002 -0.00005 0.00007 0.00002 2.04047 R16 2.04009 0.00000 0.00012 -0.00002 0.00011 2.04020 A1 2.10582 -0.00001 0.00018 0.00003 0.00019 2.10602 A2 2.13008 0.00000 -0.00021 -0.00004 -0.00024 2.12984 A3 2.04729 0.00001 0.00002 0.00001 0.00004 2.04733 A4 2.12790 0.00002 0.00069 0.00037 0.00100 2.12890 A5 2.12329 0.00000 0.00003 -0.00030 -0.00025 2.12303 A6 2.03192 -0.00003 -0.00071 -0.00004 -0.00073 2.03119 A7 2.03943 0.00004 0.00033 0.00064 0.00087 2.04030 A8 2.10166 -0.00007 -0.00103 -0.00058 -0.00156 2.10010 A9 2.14198 0.00003 0.00072 -0.00004 0.00073 2.14270 A10 2.03952 0.00001 0.00096 0.00046 0.00132 2.04084 A11 2.14162 0.00007 -0.00022 0.00017 -0.00001 2.14161 A12 2.10192 -0.00008 -0.00071 -0.00060 -0.00127 2.10066 A13 2.12837 -0.00003 0.00090 0.00026 0.00110 2.12947 A14 2.03205 -0.00002 -0.00008 -0.00021 -0.00026 2.03179 A15 2.12270 0.00006 -0.00081 -0.00006 -0.00083 2.12187 A16 2.10579 -0.00001 -0.00031 0.00011 -0.00022 2.10557 A17 2.04738 0.00000 0.00029 -0.00004 0.00026 2.04764 A18 2.13002 0.00001 0.00002 -0.00007 -0.00004 2.12997 A19 2.15307 0.00002 -0.00007 0.00005 -0.00002 2.15306 A20 2.15841 0.00000 0.00021 0.00000 0.00021 2.15862 A21 1.97169 -0.00002 -0.00015 -0.00004 -0.00019 1.97150 A22 2.15840 0.00000 0.00013 0.00007 0.00021 2.15861 A23 2.15290 0.00003 -0.00011 0.00010 -0.00001 2.15289 A24 1.97187 -0.00003 -0.00002 -0.00017 -0.00019 1.97168 D1 0.01368 -0.00005 0.00170 -0.00208 -0.00038 0.01330 D2 3.14113 0.00000 0.00213 -0.00023 0.00190 -3.14016 D3 -3.12739 -0.00007 0.00178 -0.00199 -0.00021 -3.12760 D4 0.00006 -0.00003 0.00221 -0.00015 0.00206 0.00213 D5 0.06777 -0.00004 -0.00452 -0.00278 -0.00730 0.06047 D6 -3.07403 -0.00007 -0.00423 -0.00386 -0.00809 -3.08212 D7 -3.07432 -0.00002 -0.00459 -0.00286 -0.00746 -3.08178 D8 0.06706 -0.00005 -0.00430 -0.00395 -0.00825 0.05881 D9 -0.15715 0.00010 0.00821 0.00863 0.01685 -0.14030 D10 2.96848 0.00005 0.00972 0.00957 0.01929 2.98777 D11 2.99789 0.00006 0.00780 0.00688 0.01468 3.01256 D12 -0.15967 0.00001 0.00931 0.00781 0.01712 -0.14255 D13 0.21707 -0.00007 -0.01500 -0.01030 -0.02530 0.19178 D14 -2.90742 -0.00007 -0.01692 -0.01191 -0.02883 -2.93624 D15 -2.90815 -0.00002 -0.01653 -0.01125 -0.02778 -2.93594 D16 0.25054 -0.00002 -0.01845 -0.01286 -0.03131 0.21923 D17 -3.11592 0.00001 -0.00591 -0.00094 -0.00685 -3.12276 D18 0.01917 0.00002 -0.00553 0.00092 -0.00461 0.01456 D19 0.00874 -0.00005 -0.00431 0.00006 -0.00426 0.00449 D20 -3.13935 -0.00004 -0.00394 0.00191 -0.00202 -3.14137 D21 -0.14877 -0.00001 0.01292 0.00611 0.01903 -0.12974 D22 3.00446 0.00002 0.01135 0.00701 0.01836 3.02282 D23 2.97613 0.00000 0.01480 0.00768 0.02249 2.99862 D24 -0.15382 0.00002 0.01323 0.00858 0.02181 -0.13200 D25 -3.14102 0.00001 -0.00190 0.00152 -0.00038 -3.14140 D26 0.00695 -0.00001 -0.00192 0.00001 -0.00191 0.00503 D27 0.01827 0.00001 -0.00390 -0.00015 -0.00405 0.01421 D28 -3.11695 -0.00002 -0.00392 -0.00167 -0.00559 -3.12254 D29 0.00501 0.00007 -0.00323 0.00055 -0.00268 0.00233 D30 -3.13636 0.00010 -0.00353 0.00168 -0.00185 -3.13822 D31 3.13436 0.00004 -0.00157 -0.00040 -0.00197 3.13239 D32 -0.00701 0.00007 -0.00188 0.00073 -0.00114 -0.00816 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.060884 0.001800 NO RMS Displacement 0.019406 0.001200 NO Predicted change in Energy=-4.804441D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.195289 0.651733 0.045236 2 6 0 -0.113507 0.317308 0.774440 3 6 0 0.672676 1.323161 1.511059 4 6 0 0.333213 2.751262 1.269981 5 6 0 -0.905413 3.025466 0.520637 6 6 0 -1.623426 2.042605 -0.055896 7 1 0 -1.784059 -0.092040 -0.488749 8 1 0 0.221076 -0.716075 0.859801 9 1 0 -1.206587 4.070442 0.447487 10 1 0 -2.537063 2.245007 -0.612315 11 6 0 1.110029 3.762854 1.690816 12 1 0 0.873908 4.802646 1.521907 13 1 0 2.036073 3.623147 2.228398 14 6 0 1.634372 0.938925 2.366316 15 1 0 2.230656 1.627895 2.945683 16 1 0 1.888614 -0.094436 2.548307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346785 0.000000 3 C 2.467539 1.473918 0.000000 4 C 2.871296 2.523738 1.487557 0.000000 5 C 2.438163 2.832958 2.523716 1.473397 0.000000 6 C 1.458786 2.438435 2.871417 2.467505 1.346828 7 H 1.088571 2.133999 3.469520 3.957314 3.392597 8 H 2.130846 1.089547 2.187822 3.493315 3.922134 9 H 3.442311 3.922721 3.494334 2.188085 1.089969 10 H 2.184320 3.393042 3.957391 3.469555 2.134239 11 C 4.207315 3.769427 2.485094 1.343080 2.444396 12 H 4.867465 4.653167 3.485316 2.136351 2.706825 13 H 4.902774 4.202768 2.768277 2.139738 3.453406 14 C 3.671086 2.444496 1.343116 2.485866 3.769707 15 H 4.593755 3.453554 2.139698 2.769517 4.203449 16 H 4.041360 2.706405 2.136345 3.485884 4.653151 6 7 8 9 10 6 C 0.000000 7 H 2.184004 0.000000 8 H 3.442529 2.495711 0.000000 9 H 2.130557 4.305376 5.011883 0.000000 10 H 1.088715 2.458469 4.306096 2.495107 0.000000 11 C 3.671790 5.290223 4.641296 2.647110 4.572697 12 H 4.042768 5.921611 5.596504 2.453358 4.767719 13 H 4.594349 5.981547 4.898583 3.726468 5.557202 14 C 4.206955 4.571646 2.646888 4.643205 5.289514 15 H 4.902592 5.556206 3.726058 4.901190 5.980913 16 H 4.866543 4.765736 2.453196 5.598207 5.920231 11 12 13 14 15 11 C 0.000000 12 H 1.079561 0.000000 13 H 1.079846 1.800271 0.000000 14 C 2.950561 4.027366 2.717615 0.000000 15 H 2.718188 3.734561 2.129176 1.079769 0.000000 16 H 4.027427 5.105344 3.734234 1.079627 1.800367 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.844993 -0.725807 0.071761 2 6 0 0.686903 -1.412217 0.110471 3 6 0 -0.621165 -0.743519 -0.008832 4 6 0 -0.620861 0.743919 0.010045 5 6 0 0.687028 1.412511 -0.105314 6 6 0 1.845099 0.725548 -0.075289 7 1 0 2.811928 -1.220146 0.146953 8 1 0 0.668253 -2.495971 0.221119 9 1 0 0.669625 2.497673 -0.206069 10 1 0 2.811876 1.219413 -0.157393 11 6 0 -1.744283 1.468231 0.141047 12 1 0 -1.756368 2.547622 0.155908 13 1 0 -2.727530 1.034486 0.246680 14 6 0 -1.743718 -1.468585 -0.143425 15 1 0 -2.726872 -1.035508 -0.251832 16 1 0 -1.754889 -2.548053 -0.158148 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2076021 2.3561248 1.3672527 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6882653972 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 0.000002 0.000130 Ang= -0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873091452969E-01 A.U. after 11 cycles NFock= 10 Conv=0.82D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033829 -0.000032239 0.000092556 2 6 -0.000020105 0.000222975 0.000203884 3 6 0.000009369 -0.000068250 -0.000364865 4 6 0.000070114 -0.000160658 0.000133629 5 6 -0.000150313 0.000095148 -0.000147286 6 6 0.000012341 0.000007932 0.000082580 7 1 0.000018374 -0.000012833 -0.000058185 8 1 -0.000042995 -0.000114591 0.000061061 9 1 0.000005136 -0.000066312 0.000114242 10 1 0.000136603 -0.000004496 -0.000096173 11 6 -0.000011008 0.000111775 0.000027382 12 1 0.000004304 0.000004579 0.000026732 13 1 0.000013928 -0.000002733 -0.000040338 14 6 0.000015543 -0.000033618 -0.000114654 15 1 -0.000043798 0.000010097 0.000075704 16 1 0.000016337 0.000043225 0.000003733 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364865 RMS 0.000097643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178441 RMS 0.000054425 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.13D-06 DEPred=-4.80D-06 R= 1.69D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 1.4270D+00 2.4164D-01 Trust test= 1.69D+00 RLast= 8.05D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.01047 0.01538 0.01704 0.01863 Eigenvalues --- 0.01884 0.02122 0.02205 0.02569 0.02843 Eigenvalues --- 0.02872 0.03187 0.05183 0.15941 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.16007 0.16047 Eigenvalues --- 0.16335 0.22070 0.22485 0.24370 0.25013 Eigenvalues --- 0.25509 0.32798 0.34089 0.34735 0.34885 Eigenvalues --- 0.34919 0.35416 0.35552 0.35913 0.35948 Eigenvalues --- 0.36001 0.36185 0.38982 0.53050 0.55305 Eigenvalues --- 0.57838 0.73877 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.43320976D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.28749 -1.04351 -0.89854 0.60314 0.05142 Iteration 1 RMS(Cart)= 0.03084511 RMS(Int)= 0.00022322 Iteration 2 RMS(Cart)= 0.00037198 RMS(Int)= 0.00007216 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54505 -0.00005 -0.00010 0.00000 -0.00007 2.54498 R2 2.75671 0.00000 -0.00026 -0.00026 -0.00044 2.75626 R3 2.05710 0.00003 0.00028 -0.00008 0.00020 2.05730 R4 2.78530 -0.00018 0.00006 -0.00017 -0.00015 2.78516 R5 2.05895 0.00010 0.00011 0.00019 0.00030 2.05924 R6 2.81108 -0.00005 -0.00020 -0.00014 -0.00041 2.81066 R7 2.53812 -0.00004 0.00036 0.00002 0.00039 2.53851 R8 2.78432 0.00006 -0.00025 0.00016 -0.00012 2.78420 R9 2.53805 0.00009 0.00054 -0.00014 0.00039 2.53845 R10 2.54514 -0.00005 0.00008 -0.00008 0.00005 2.54519 R11 2.05974 -0.00007 0.00030 -0.00007 0.00023 2.05997 R12 2.05737 -0.00007 -0.00016 0.00003 -0.00012 2.05725 R13 2.04007 0.00000 0.00010 -0.00010 0.00001 2.04008 R14 2.04061 -0.00001 -0.00002 0.00002 -0.00001 2.04061 R15 2.04047 0.00002 0.00007 0.00003 0.00010 2.04056 R16 2.04020 -0.00004 0.00012 -0.00012 0.00000 2.04020 A1 2.10602 -0.00002 0.00026 -0.00004 0.00015 2.10617 A2 2.12984 0.00001 -0.00032 0.00005 -0.00024 2.12960 A3 2.04733 0.00001 0.00006 -0.00001 0.00008 2.04742 A4 2.12890 0.00000 0.00133 0.00028 0.00143 2.13033 A5 2.12303 -0.00003 -0.00034 -0.00055 -0.00080 2.12224 A6 2.03119 0.00003 -0.00096 0.00026 -0.00061 2.03058 A7 2.04030 0.00008 0.00120 0.00069 0.00159 2.04189 A8 2.10010 0.00000 -0.00199 -0.00011 -0.00195 2.09815 A9 2.14270 -0.00008 0.00080 -0.00057 0.00038 2.14309 A10 2.04084 -0.00003 0.00165 0.00034 0.00171 2.04255 A11 2.14161 0.00008 0.00007 -0.00001 0.00021 2.14182 A12 2.10066 -0.00005 -0.00170 -0.00034 -0.00189 2.09876 A13 2.12947 -0.00006 0.00124 0.00020 0.00128 2.13075 A14 2.03179 -0.00002 -0.00049 -0.00007 -0.00049 2.03131 A15 2.12187 0.00008 -0.00075 -0.00010 -0.00077 2.12110 A16 2.10557 0.00004 -0.00023 0.00026 -0.00002 2.10554 A17 2.04764 -0.00003 0.00028 -0.00016 0.00014 2.04778 A18 2.12997 -0.00001 -0.00005 -0.00010 -0.00012 2.12986 A19 2.15306 0.00003 0.00009 0.00002 0.00011 2.15317 A20 2.15862 -0.00002 0.00023 -0.00008 0.00015 2.15876 A21 1.97150 -0.00001 -0.00032 0.00006 -0.00026 1.97125 A22 2.15861 -0.00002 0.00020 -0.00004 0.00016 2.15876 A23 2.15289 0.00003 0.00014 0.00005 0.00019 2.15308 A24 1.97168 -0.00002 -0.00034 -0.00001 -0.00035 1.97134 D1 0.01330 -0.00005 -0.00197 -0.00076 -0.00273 0.01057 D2 -3.14016 -0.00002 0.00168 -0.00234 -0.00065 -3.14081 D3 -3.12760 -0.00009 -0.00234 0.00016 -0.00217 -3.12977 D4 0.00213 -0.00005 0.00132 -0.00142 -0.00010 0.00203 D5 0.06047 -0.00005 -0.01061 -0.00322 -0.01384 0.04663 D6 -3.08212 -0.00006 -0.01143 -0.00211 -0.01354 -3.09565 D7 -3.08178 -0.00002 -0.01027 -0.00410 -0.01437 -3.09615 D8 0.05881 -0.00003 -0.01108 -0.00299 -0.01406 0.04475 D9 -0.14030 0.00011 0.02362 0.00784 0.03148 -0.10882 D10 2.98777 0.00004 0.02488 0.00796 0.03286 3.02063 D11 3.01256 0.00008 0.02014 0.00936 0.02951 3.04207 D12 -0.14255 0.00001 0.02140 0.00948 0.03088 -0.11166 D13 0.19178 -0.00008 -0.03246 -0.01088 -0.04333 0.14844 D14 -2.93624 -0.00006 -0.03530 -0.01082 -0.04612 -2.98236 D15 -2.93594 -0.00001 -0.03373 -0.01101 -0.04473 -2.98067 D16 0.21923 0.00001 -0.03657 -0.01095 -0.04752 0.17171 D17 -3.12276 0.00011 -0.00697 0.00164 -0.00533 -3.12809 D18 0.01456 0.00005 -0.00594 0.00185 -0.00409 0.01047 D19 0.00449 0.00003 -0.00563 0.00178 -0.00386 0.00063 D20 -3.14137 -0.00003 -0.00460 0.00199 -0.00262 3.13919 D21 -0.12974 -0.00001 0.02178 0.00758 0.02937 -0.10037 D22 3.02282 0.00000 0.02159 0.00521 0.02681 3.04963 D23 2.99862 -0.00002 0.02457 0.00752 0.03210 3.03072 D24 -0.13200 -0.00001 0.02437 0.00516 0.02954 -0.10246 D25 -3.14140 0.00001 -0.00109 -0.00002 -0.00112 3.14066 D26 0.00503 0.00003 -0.00285 0.00146 -0.00140 0.00364 D27 0.01421 0.00003 -0.00406 0.00003 -0.00402 0.01019 D28 -3.12254 0.00004 -0.00582 0.00151 -0.00430 -3.12683 D29 0.00233 0.00008 -0.00010 -0.00045 -0.00054 0.00178 D30 -3.13822 0.00009 0.00075 -0.00161 -0.00086 -3.13908 D31 3.13239 0.00007 0.00010 0.00204 0.00215 3.13454 D32 -0.00816 0.00009 0.00095 0.00087 0.00183 -0.00632 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.089622 0.001800 NO RMS Displacement 0.030847 0.001200 NO Predicted change in Energy=-5.095676D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.205457 0.649830 0.056819 2 6 0 -0.128071 0.315163 0.792322 3 6 0 0.674272 1.323174 1.508121 4 6 0 0.331260 2.750996 1.271815 5 6 0 -0.893825 3.026616 0.501155 6 6 0 -1.615730 2.043692 -0.070449 7 1 0 -1.803995 -0.096434 -0.462850 8 1 0 0.192200 -0.721137 0.897015 9 1 0 -1.183445 4.073553 0.409832 10 1 0 -2.519576 2.248497 -0.641653 11 6 0 1.092239 3.763975 1.718144 12 1 0 0.853788 4.803685 1.552009 13 1 0 2.006531 3.625678 2.275824 14 6 0 1.655452 0.938969 2.341295 15 1 0 2.268845 1.628114 2.902398 16 1 0 1.910784 -0.094470 2.521310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346747 0.000000 3 C 2.468410 1.473841 0.000000 4 C 2.872737 2.524714 1.487338 0.000000 5 C 2.437962 2.832514 2.524801 1.473336 0.000000 6 C 1.458551 2.438301 2.873175 2.468344 1.346855 7 H 1.088675 2.133915 3.470133 3.959323 3.392810 8 H 2.130476 1.089703 2.187476 3.495072 3.921965 9 H 3.441944 3.922449 3.495988 2.187807 1.090090 10 H 2.184149 3.393134 3.959597 3.470034 2.134138 11 C 4.211568 3.773673 2.485219 1.343288 2.443197 12 H 4.871406 4.657038 3.485414 2.136604 2.704889 13 H 4.908821 4.209134 2.768719 2.140008 3.452592 14 C 3.672497 2.443237 1.343320 2.486105 3.774017 15 H 4.596209 3.452748 2.140015 2.770181 4.210019 16 H 4.042111 2.704464 2.136640 3.486088 4.657042 6 7 8 9 10 6 C 0.000000 7 H 2.183932 0.000000 8 H 3.442220 2.494851 0.000000 9 H 2.130229 4.305281 5.011866 0.000000 10 H 1.088649 2.458196 4.305805 2.494333 0.000000 11 C 3.673083 5.296005 4.647640 2.643153 4.572803 12 H 4.043322 5.927448 5.602712 2.447035 4.766626 13 H 4.596570 5.989538 4.907924 3.722695 5.558232 14 C 4.211598 4.571987 2.642537 4.649247 5.295631 15 H 4.909221 5.557607 3.721962 4.910332 5.989504 16 H 4.870857 4.764956 2.446340 5.604017 5.926375 11 12 13 14 15 11 C 0.000000 12 H 1.079564 0.000000 13 H 1.079844 1.800118 0.000000 14 C 2.947234 4.025130 2.710341 0.000000 15 H 2.710860 3.729637 2.109897 1.079819 0.000000 16 H 4.025256 5.103794 3.729468 1.079627 1.800203 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846340 -0.727399 0.055687 2 6 0 0.688027 -1.413769 0.086270 3 6 0 -0.621245 -0.743338 -0.006133 4 6 0 -0.620542 0.743933 0.007854 5 6 0 0.688662 1.413751 -0.081853 6 6 0 1.846846 0.726664 -0.058637 7 1 0 2.813337 -1.224221 0.113126 8 1 0 0.670128 -2.499943 0.172048 9 1 0 0.672256 2.500890 -0.160307 10 1 0 2.813834 1.222639 -0.122671 11 6 0 -1.746390 1.469576 0.109506 12 1 0 -1.758019 2.549010 0.121522 13 1 0 -2.732395 1.037028 0.191724 14 6 0 -1.746527 -1.469331 -0.111890 15 1 0 -2.732559 -1.037102 -0.195123 16 1 0 -1.757601 -2.548819 -0.125143 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114932 2.3560597 1.3644110 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6793746053 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000024 -0.000002 0.000092 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872992012682E-01 A.U. after 11 cycles NFock= 10 Conv=0.49D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088538 -0.000051810 0.000071328 2 6 0.000022382 0.000168090 0.000189209 3 6 -0.000100409 -0.000212501 -0.000170377 4 6 0.000140258 -0.000012306 0.000034799 5 6 -0.000203222 0.000083508 -0.000146569 6 6 0.000095988 0.000027090 0.000118915 7 1 0.000046708 0.000014813 -0.000055787 8 1 -0.000042379 -0.000093865 0.000021878 9 1 0.000012868 -0.000077126 0.000090749 10 1 0.000087785 -0.000001853 -0.000089733 11 6 0.000021917 0.000098010 -0.000035230 12 1 -0.000020172 -0.000004895 0.000055027 13 1 0.000022429 -0.000011482 -0.000018946 14 6 0.000040858 0.000010525 -0.000113549 15 1 -0.000068198 0.000014526 0.000088953 16 1 0.000031726 0.000049277 -0.000040666 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212501 RMS 0.000088310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000146020 RMS 0.000051608 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -9.94D-06 DEPred=-5.10D-06 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8616D-01 Trust test= 1.95D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00039 0.00932 0.01532 0.01721 0.01868 Eigenvalues --- 0.01885 0.02121 0.02211 0.02546 0.02815 Eigenvalues --- 0.02886 0.03212 0.04895 0.15937 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16011 0.16043 Eigenvalues --- 0.16284 0.22053 0.22585 0.24470 0.25096 Eigenvalues --- 0.25641 0.32715 0.34031 0.34740 0.34890 Eigenvalues --- 0.34967 0.35217 0.35538 0.35916 0.35950 Eigenvalues --- 0.35996 0.36159 0.38913 0.53148 0.55289 Eigenvalues --- 0.57808 0.73891 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.68607232D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95014 -0.48870 -1.21763 0.84862 -0.09244 Iteration 1 RMS(Cart)= 0.03299791 RMS(Int)= 0.00025850 Iteration 2 RMS(Cart)= 0.00043315 RMS(Int)= 0.00009427 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00009427 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 -0.00002 0.00000 -0.00003 0.00000 2.54498 R2 2.75626 0.00001 -0.00032 -0.00012 -0.00035 2.75591 R3 2.05730 -0.00001 0.00024 -0.00016 0.00008 2.05738 R4 2.78516 -0.00015 -0.00039 -0.00001 -0.00046 2.78469 R5 2.05924 0.00008 0.00045 -0.00001 0.00044 2.05968 R6 2.81066 0.00005 -0.00037 0.00025 -0.00021 2.81045 R7 2.53851 -0.00006 0.00051 -0.00018 0.00032 2.53883 R8 2.78420 0.00007 -0.00001 0.00013 0.00009 2.78429 R9 2.53845 0.00008 0.00031 0.00012 0.00043 2.53887 R10 2.54519 -0.00008 0.00008 -0.00020 -0.00006 2.54513 R11 2.05997 -0.00009 0.00011 -0.00013 -0.00001 2.05996 R12 2.05725 -0.00003 -0.00020 0.00013 -0.00007 2.05718 R13 2.04008 -0.00001 -0.00002 -0.00002 -0.00005 2.04003 R14 2.04061 0.00001 -0.00004 0.00011 0.00007 2.04068 R15 2.04056 0.00002 0.00015 -0.00002 0.00013 2.04070 R16 2.04020 -0.00005 -0.00003 -0.00009 -0.00013 2.04007 A1 2.10617 -0.00001 0.00011 0.00000 0.00000 2.10617 A2 2.12960 0.00001 -0.00019 0.00001 -0.00013 2.12947 A3 2.04742 0.00000 0.00008 -0.00001 0.00012 2.04754 A4 2.13033 -0.00003 0.00133 -0.00002 0.00105 2.13138 A5 2.12224 -0.00003 -0.00082 -0.00030 -0.00100 2.12124 A6 2.03058 0.00006 -0.00049 0.00034 -0.00003 2.03056 A7 2.04189 0.00008 0.00159 0.00032 0.00151 2.04340 A8 2.09815 0.00006 -0.00177 0.00027 -0.00130 2.09685 A9 2.14309 -0.00013 0.00019 -0.00056 -0.00018 2.14291 A10 2.04255 -0.00005 0.00153 0.00000 0.00117 2.04372 A11 2.14182 0.00005 0.00035 -0.00008 0.00045 2.14227 A12 2.09876 -0.00001 -0.00186 0.00008 -0.00159 2.09717 A13 2.13075 -0.00006 0.00095 0.00001 0.00077 2.13152 A14 2.03131 -0.00001 -0.00054 0.00004 -0.00041 2.03090 A15 2.12110 0.00007 -0.00040 -0.00005 -0.00035 2.12075 A16 2.10554 0.00007 0.00006 0.00028 0.00026 2.10581 A17 2.04778 -0.00004 0.00005 -0.00014 -0.00005 2.04773 A18 2.12986 -0.00003 -0.00011 -0.00014 -0.00022 2.12964 A19 2.15317 0.00002 0.00016 0.00002 0.00018 2.15334 A20 2.15876 -0.00002 0.00007 -0.00006 0.00001 2.15877 A21 1.97125 0.00000 -0.00023 0.00005 -0.00018 1.97107 A22 2.15876 -0.00002 0.00012 -0.00012 0.00000 2.15876 A23 2.15308 0.00002 0.00032 -0.00004 0.00028 2.15336 A24 1.97134 0.00000 -0.00044 0.00016 -0.00027 1.97106 D1 0.01057 -0.00004 -0.00461 0.00022 -0.00439 0.00618 D2 -3.14081 0.00000 -0.00208 0.00114 -0.00093 3.14145 D3 -3.12977 -0.00008 -0.00352 -0.00134 -0.00485 -3.13463 D4 0.00203 -0.00005 -0.00099 -0.00041 -0.00139 0.00064 D5 0.04663 -0.00003 -0.01330 -0.00181 -0.01510 0.03153 D6 -3.09565 -0.00005 -0.01359 -0.00163 -0.01522 -3.11088 D7 -3.09615 0.00001 -0.01434 -0.00032 -0.01466 -3.11081 D8 0.04475 -0.00001 -0.01464 -0.00015 -0.01479 0.02997 D9 -0.10882 0.00007 0.03175 0.00306 0.03482 -0.07400 D10 3.02063 0.00004 0.03274 0.00535 0.03811 3.05873 D11 3.04207 0.00003 0.02935 0.00218 0.03154 3.07361 D12 -0.11166 0.00001 0.03034 0.00448 0.03482 -0.07684 D13 0.14844 -0.00003 -0.04081 -0.00470 -0.04551 0.10293 D14 -2.98236 -0.00003 -0.04329 -0.00511 -0.04840 -3.03077 D15 -2.98067 -0.00001 -0.04182 -0.00706 -0.04888 -3.02955 D16 0.17171 -0.00001 -0.04429 -0.00748 -0.05177 0.11994 D17 -3.12809 0.00011 -0.00452 0.00098 -0.00354 -3.13163 D18 0.01047 0.00006 -0.00195 -0.00019 -0.00213 0.00835 D19 0.00063 0.00008 -0.00346 0.00342 -0.00005 0.00058 D20 3.13919 0.00003 -0.00088 0.00225 0.00136 3.14056 D21 -0.10037 -0.00002 0.02547 0.00339 0.02887 -0.07150 D22 3.04963 -0.00001 0.02405 0.00325 0.02731 3.07694 D23 3.03072 -0.00003 0.02789 0.00380 0.03169 3.06242 D24 -0.10246 -0.00001 0.02648 0.00366 0.03013 -0.07233 D25 3.14066 0.00005 0.00003 0.00117 0.00120 -3.14132 D26 0.00364 0.00002 -0.00101 -0.00002 -0.00103 0.00260 D27 0.01019 0.00005 -0.00254 0.00074 -0.00180 0.00839 D28 -3.12683 0.00003 -0.00359 -0.00045 -0.00403 -3.13087 D29 0.00178 0.00007 0.00191 -0.00011 0.00180 0.00358 D30 -3.13908 0.00009 0.00222 -0.00029 0.00193 -3.13715 D31 3.13454 0.00005 0.00340 0.00004 0.00344 3.13798 D32 -0.00632 0.00007 0.00371 -0.00014 0.00357 -0.00276 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.091656 0.001800 NO RMS Displacement 0.032998 0.001200 NO Predicted change in Energy=-3.840554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.216152 0.648181 0.069531 2 6 0 -0.144477 0.313103 0.813143 3 6 0 0.675028 1.322928 1.506073 4 6 0 0.329055 2.750658 1.274272 5 6 0 -0.881647 3.027663 0.481602 6 6 0 -1.606631 2.044675 -0.085910 7 1 0 -1.824152 -0.099881 -0.436482 8 1 0 0.159826 -0.725907 0.938916 9 1 0 -1.158830 4.076168 0.371661 10 1 0 -2.498628 2.251613 -0.674636 11 6 0 1.073416 3.764621 1.746324 12 1 0 0.831834 4.804258 1.584473 13 1 0 1.975175 3.627201 2.324327 14 6 0 1.677592 0.939355 2.313975 15 1 0 2.307410 1.629106 2.855948 16 1 0 1.936454 -0.093840 2.489891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346746 0.000000 3 C 2.468907 1.473597 0.000000 4 C 2.873930 2.525578 1.487226 0.000000 5 C 2.437957 2.832345 2.525648 1.473383 0.000000 6 C 1.458367 2.438142 2.874247 2.468883 1.346825 7 H 1.088719 2.133877 3.470419 3.960878 3.393041 8 H 2.130085 1.089936 2.187425 3.496799 3.922129 9 H 3.441753 3.922305 3.497178 2.187575 1.090082 10 H 2.183925 3.393132 3.961066 3.470314 2.133956 11 C 4.214968 3.777177 2.485617 1.343513 2.442314 12 H 4.874657 4.660323 3.485741 2.136887 2.703448 13 H 4.913577 4.214243 2.769403 2.140246 3.452030 14 C 3.673700 2.442257 1.343491 2.486032 3.777344 15 H 4.598024 3.452052 2.140228 2.770103 4.214685 16 H 4.043224 2.703212 2.136896 3.486062 4.660333 6 7 8 9 10 6 C 0.000000 7 H 2.183882 0.000000 8 H 3.441913 2.493952 0.000000 9 H 2.129990 4.305245 5.012041 0.000000 10 H 1.088615 2.457877 4.305410 2.493752 0.000000 11 C 3.673955 5.300464 4.653106 2.640016 4.572717 12 H 4.043710 5.932041 5.608126 2.442083 4.765664 13 H 4.598148 5.995673 4.915731 3.719739 5.558861 14 C 4.215128 4.572444 2.639603 4.653759 5.300438 15 H 4.913954 5.558714 3.719304 4.916769 5.995878 16 H 4.874572 4.765066 2.441607 5.608622 5.931723 11 12 13 14 15 11 C 0.000000 12 H 1.079539 0.000000 13 H 1.079880 1.800021 0.000000 14 C 2.944382 4.023054 2.704289 0.000000 15 H 2.704520 3.724992 2.094131 1.079890 0.000000 16 H 4.023114 5.102091 3.724924 1.079559 1.800041 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847568 -0.728377 0.038967 2 6 0 0.689200 -1.415035 0.059168 3 6 0 -0.620914 -0.743424 -0.004305 4 6 0 -0.620449 0.743771 0.005155 5 6 0 0.689699 1.414893 -0.057811 6 6 0 1.847969 0.727847 -0.040050 7 1 0 2.814658 -1.226776 0.079533 8 1 0 0.672485 -2.503263 0.117838 9 1 0 0.673770 2.503448 -0.113242 10 1 0 2.815112 1.225750 -0.082570 11 6 0 -1.748284 1.470347 0.076604 12 1 0 -1.759899 2.549799 0.083935 13 1 0 -2.736343 1.038491 0.134726 14 6 0 -1.748610 -1.469998 -0.077525 15 1 0 -2.736694 -1.038142 -0.135429 16 1 0 -1.760159 -2.549461 -0.086009 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2146419 2.3560369 1.3621812 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6728242273 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 -0.000004 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872927911286E-01 A.U. after 11 cycles NFock= 10 Conv=0.96D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000055062 -0.000028319 0.000018306 2 6 0.000025593 0.000032211 0.000039047 3 6 -0.000031771 -0.000212022 0.000004513 4 6 0.000074855 0.000152581 0.000041176 5 6 -0.000089388 0.000041932 -0.000143576 6 6 0.000091152 0.000019418 0.000079934 7 1 0.000024909 0.000022950 -0.000010827 8 1 -0.000030816 -0.000017811 0.000016172 9 1 0.000003502 -0.000048043 0.000054146 10 1 0.000007373 -0.000002460 -0.000031491 11 6 -0.000040958 -0.000013858 0.000009832 12 1 -0.000005640 -0.000012192 0.000006210 13 1 0.000024515 -0.000015510 -0.000023245 14 6 0.000053580 0.000047640 -0.000096028 15 1 -0.000049897 0.000012448 0.000054179 16 1 -0.000001944 0.000021036 -0.000018348 ------------------------------------------------------------------- Cartesian Forces: Max 0.000212022 RMS 0.000058234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105829 RMS 0.000031338 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -6.41D-06 DEPred=-3.84D-06 R= 1.67D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.4270D+00 4.1212D-01 Trust test= 1.67D+00 RLast= 1.37D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00025 0.00817 0.01554 0.01712 0.01864 Eigenvalues --- 0.01898 0.02121 0.02210 0.02514 0.02784 Eigenvalues --- 0.02914 0.03102 0.04485 0.15923 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16020 0.16033 Eigenvalues --- 0.16201 0.22005 0.22529 0.24438 0.25121 Eigenvalues --- 0.25340 0.32263 0.34295 0.34740 0.34869 Eigenvalues --- 0.35009 0.35079 0.35548 0.35919 0.35953 Eigenvalues --- 0.35987 0.36065 0.39069 0.53173 0.55285 Eigenvalues --- 0.57865 0.72638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.08956634D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81132 -0.76727 -0.66226 1.09241 -0.47419 Iteration 1 RMS(Cart)= 0.02291068 RMS(Int)= 0.00012484 Iteration 2 RMS(Cart)= 0.00020841 RMS(Int)= 0.00004806 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004806 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54498 0.00000 -0.00003 0.00006 0.00005 2.54504 R2 2.75591 0.00001 -0.00029 0.00009 -0.00015 2.75576 R3 2.05738 -0.00002 -0.00001 -0.00004 -0.00005 2.05733 R4 2.78469 -0.00004 -0.00027 -0.00005 -0.00033 2.78436 R5 2.05968 0.00001 0.00025 -0.00008 0.00017 2.05985 R6 2.81045 0.00010 -0.00017 0.00045 0.00023 2.81068 R7 2.53883 -0.00006 0.00009 0.00004 0.00013 2.53896 R8 2.78429 0.00004 0.00008 0.00001 0.00006 2.78435 R9 2.53887 -0.00005 0.00030 -0.00025 0.00005 2.53892 R10 2.54513 -0.00006 -0.00009 -0.00001 -0.00009 2.54504 R11 2.05996 -0.00005 -0.00003 -0.00007 -0.00009 2.05986 R12 2.05718 0.00001 0.00001 0.00007 0.00008 2.05726 R13 2.04003 -0.00001 -0.00004 -0.00003 -0.00007 2.03996 R14 2.04068 0.00001 0.00008 0.00000 0.00008 2.04075 R15 2.04070 0.00001 0.00006 0.00002 0.00009 2.04078 R16 2.04007 -0.00002 -0.00011 0.00001 -0.00010 2.03997 A1 2.10617 0.00000 -0.00003 0.00007 -0.00001 2.10616 A2 2.12947 0.00000 -0.00006 0.00001 -0.00003 2.12945 A3 2.04754 -0.00001 0.00009 -0.00008 0.00004 2.04758 A4 2.13138 -0.00003 0.00061 -0.00008 0.00042 2.13180 A5 2.12124 -0.00001 -0.00072 0.00014 -0.00052 2.12072 A6 2.03056 0.00003 0.00012 -0.00007 0.00011 2.03066 A7 2.04340 0.00003 0.00096 0.00003 0.00079 2.04419 A8 2.09685 0.00008 -0.00071 0.00020 -0.00042 2.09643 A9 2.14291 -0.00011 -0.00023 -0.00022 -0.00035 2.14255 A10 2.04372 -0.00002 0.00068 0.00004 0.00052 2.04425 A11 2.14227 -0.00001 0.00027 -0.00017 0.00020 2.14246 A12 2.09717 0.00003 -0.00093 0.00013 -0.00071 2.09646 A13 2.13152 -0.00004 0.00051 -0.00011 0.00028 2.13180 A14 2.03090 0.00000 -0.00020 -0.00005 -0.00020 2.03070 A15 2.12075 0.00004 -0.00030 0.00017 -0.00007 2.12067 A16 2.10581 0.00006 0.00022 0.00011 0.00028 2.10609 A17 2.04773 -0.00003 -0.00005 -0.00009 -0.00012 2.04762 A18 2.12964 -0.00002 -0.00017 -0.00002 -0.00017 2.12948 A19 2.15334 0.00000 0.00011 -0.00004 0.00006 2.15341 A20 2.15877 -0.00002 0.00000 -0.00008 -0.00009 2.15868 A21 1.97107 0.00001 -0.00010 0.00012 0.00002 1.97109 A22 2.15876 -0.00001 -0.00004 -0.00003 -0.00007 2.15869 A23 2.15336 0.00000 0.00014 -0.00005 0.00009 2.15345 A24 1.97106 0.00001 -0.00010 0.00008 -0.00002 1.97104 D1 0.00618 0.00000 -0.00212 -0.00042 -0.00254 0.00364 D2 3.14145 0.00000 -0.00040 -0.00053 -0.00093 3.14051 D3 -3.13463 -0.00002 -0.00282 0.00018 -0.00263 -3.13726 D4 0.00064 -0.00002 -0.00110 0.00007 -0.00103 -0.00039 D5 0.03153 -0.00001 -0.01037 0.00026 -0.01011 0.02142 D6 -3.11088 -0.00001 -0.00984 -0.00008 -0.00993 -3.12081 D7 -3.11081 0.00000 -0.00971 -0.00032 -0.01002 -3.12083 D8 0.02997 0.00000 -0.00918 -0.00066 -0.00984 0.02013 D9 -0.07400 0.00002 0.02296 0.00069 0.02366 -0.05034 D10 3.05873 0.00001 0.02528 0.00119 0.02648 3.08521 D11 3.07361 0.00002 0.02133 0.00080 0.02213 3.09574 D12 -0.07684 0.00002 0.02365 0.00130 0.02495 -0.05189 D13 0.10293 -0.00001 -0.03108 -0.00076 -0.03184 0.07109 D14 -3.03077 -0.00001 -0.03269 -0.00098 -0.03368 -3.06444 D15 -3.02955 -0.00001 -0.03346 -0.00128 -0.03474 -3.06429 D16 0.11994 -0.00001 -0.03507 -0.00150 -0.03658 0.08336 D17 -3.13163 0.00006 -0.00151 0.00004 -0.00147 -3.13310 D18 0.00835 0.00001 -0.00171 -0.00007 -0.00178 0.00657 D19 0.00058 0.00006 0.00095 0.00057 0.00152 0.00210 D20 3.14056 0.00001 0.00075 0.00046 0.00121 -3.14142 D21 -0.07150 0.00000 0.02050 0.00065 0.02116 -0.05034 D22 3.07694 -0.00001 0.01862 0.00032 0.01894 3.09588 D23 3.06242 0.00000 0.02208 0.00087 0.02295 3.08536 D24 -0.07233 -0.00002 0.02019 0.00054 0.02073 -0.05160 D25 -3.14132 0.00000 0.00038 -0.00026 0.00012 -3.14121 D26 0.00260 0.00002 -0.00048 0.00040 -0.00009 0.00252 D27 0.00839 0.00001 -0.00129 -0.00049 -0.00178 0.00661 D28 -3.13087 0.00003 -0.00215 0.00017 -0.00198 -3.13285 D29 0.00358 0.00001 0.00044 -0.00038 0.00006 0.00364 D30 -3.13715 0.00001 -0.00011 -0.00002 -0.00014 -3.13729 D31 3.13798 0.00003 0.00242 -0.00003 0.00239 3.14037 D32 -0.00276 0.00003 0.00187 0.00033 0.00220 -0.00056 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.063410 0.001800 NO RMS Displacement 0.022910 0.001200 NO Predicted change in Energy=-1.190634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.223349 0.647290 0.078463 2 6 0 -0.155490 0.311919 0.827465 3 6 0 0.675568 1.322673 1.504729 4 6 0 0.327555 2.750536 1.276041 5 6 0 -0.872566 3.028366 0.467663 6 6 0 -1.599941 2.045217 -0.096393 7 1 0 -1.838258 -0.101629 -0.417781 8 1 0 0.137581 -0.728510 0.968094 9 1 0 -1.140968 4.077682 0.344916 10 1 0 -2.484093 2.253184 -0.696554 11 6 0 1.059923 3.764711 1.766128 12 1 0 0.816598 4.804285 1.606741 13 1 0 1.952788 3.627425 2.357882 14 6 0 1.692796 0.939798 2.294542 15 1 0 2.332844 1.630139 2.823720 16 1 0 1.954286 -0.093185 2.467451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346775 0.000000 3 C 2.469061 1.473420 0.000000 4 C 2.874568 2.526144 1.487348 0.000000 5 C 2.438042 2.832444 2.526185 1.473416 0.000000 6 C 1.458285 2.438088 2.874648 2.469067 1.346779 7 H 1.088693 2.133863 3.470447 3.961645 3.393147 8 H 2.129883 1.090028 2.187409 3.497811 3.922365 9 H 3.441710 3.922370 3.497862 2.187435 1.090032 10 H 2.183809 3.393160 3.961685 3.470426 2.133853 11 C 4.216617 3.778900 2.485881 1.343540 2.441870 12 H 4.876231 4.661928 3.485960 2.136916 2.702714 13 H 4.915771 4.216585 2.769665 2.140256 3.451728 14 C 3.674298 2.441865 1.343559 2.485960 3.778979 15 H 4.598798 3.451745 2.140289 2.769799 4.216717 16 H 4.043875 2.702742 2.136962 3.486037 4.662008 6 7 8 9 10 6 C 0.000000 7 H 2.183812 0.000000 8 H 3.441755 2.493506 0.000000 9 H 2.129864 4.305178 5.012237 0.000000 10 H 1.088654 2.457633 4.305198 2.493478 0.000000 11 C 3.674305 5.302594 4.655814 2.638507 4.572698 12 H 4.043857 5.934218 5.610771 2.439718 4.765275 13 H 4.598775 5.998515 4.919416 3.718345 5.559139 14 C 4.216709 4.572703 2.638448 4.655918 5.302644 15 H 4.915908 5.559177 3.718300 4.919584 5.998616 16 H 4.876329 4.765294 2.439698 5.610871 5.934271 11 12 13 14 15 11 C 0.000000 12 H 1.079502 0.000000 13 H 1.079920 1.800038 0.000000 14 C 2.942767 4.021821 2.700916 0.000000 15 H 2.700968 3.722263 2.085809 1.079936 0.000000 16 H 4.021827 5.101016 3.722223 1.079504 1.800022 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848229 -0.728745 0.027240 2 6 0 0.689892 -1.415680 0.040548 3 6 0 -0.620600 -0.743618 -0.003153 4 6 0 -0.620460 0.743715 0.003223 5 6 0 0.690116 1.415604 -0.040526 6 6 0 1.848372 0.728522 -0.027266 7 1 0 2.815411 -1.227751 0.055611 8 1 0 0.673931 -2.504872 0.080113 9 1 0 0.674340 2.504808 -0.079960 10 1 0 2.815595 1.227360 -0.055702 11 6 0 -1.749331 1.470513 0.053352 12 1 0 -1.761049 2.549941 0.058125 13 1 0 -2.738300 1.038729 0.094948 14 6 0 -1.749553 -1.470317 -0.053417 15 1 0 -2.738507 -1.038435 -0.094760 16 1 0 -1.761419 -2.549744 -0.058379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2161890 2.3560428 1.3611097 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6700104254 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 -0.000037 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872910831431E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002225 0.000000865 0.000019720 2 6 -0.000040166 -0.000024862 -0.000029413 3 6 0.000035221 -0.000075879 0.000040686 4 6 0.000005837 0.000071037 0.000001687 5 6 -0.000045543 -0.000004218 -0.000044033 6 6 0.000041234 -0.000000714 0.000014262 7 1 0.000006250 0.000011007 -0.000002154 8 1 -0.000002424 0.000013684 -0.000001514 9 1 0.000005871 -0.000013628 0.000010029 10 1 -0.000008242 -0.000004965 -0.000001444 11 6 0.000020628 -0.000020660 0.000004432 12 1 -0.000004368 0.000001424 0.000001831 13 1 0.000001369 -0.000005183 0.000007576 14 6 -0.000002025 0.000048578 -0.000012950 15 1 -0.000007699 0.000004489 -0.000000964 16 1 -0.000003716 -0.000000977 -0.000007751 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075879 RMS 0.000023983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054845 RMS 0.000015330 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -1.71D-06 DEPred=-1.19D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 9.63D-02 DXNew= 1.4270D+00 2.8886D-01 Trust test= 1.43D+00 RLast= 9.63D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00014 0.00752 0.01566 0.01709 0.01862 Eigenvalues --- 0.01896 0.02125 0.02207 0.02493 0.02742 Eigenvalues --- 0.02920 0.03037 0.04363 0.15883 0.15996 Eigenvalues --- 0.16000 0.16000 0.16002 0.16006 0.16023 Eigenvalues --- 0.16198 0.21927 0.22382 0.24204 0.24767 Eigenvalues --- 0.25318 0.32255 0.34326 0.34669 0.34869 Eigenvalues --- 0.34954 0.35105 0.35557 0.35920 0.35954 Eigenvalues --- 0.35975 0.36044 0.39067 0.53144 0.55291 Eigenvalues --- 0.57861 0.72597 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.17545339D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29691 -0.30417 -0.03864 0.18591 -0.14001 Iteration 1 RMS(Cart)= 0.00824161 RMS(Int)= 0.00003024 Iteration 2 RMS(Cart)= 0.00002700 RMS(Int)= 0.00002621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 -0.00002 0.00001 -0.00006 -0.00003 2.54500 R2 2.75576 -0.00001 -0.00006 -0.00007 -0.00010 2.75566 R3 2.05733 -0.00001 0.00000 -0.00002 -0.00003 2.05730 R4 2.78436 0.00003 -0.00007 0.00011 0.00003 2.78439 R5 2.05985 -0.00001 0.00003 -0.00004 -0.00001 2.05985 R6 2.81068 0.00003 0.00007 0.00002 0.00007 2.81075 R7 2.53896 -0.00004 0.00006 -0.00008 -0.00002 2.53894 R8 2.78435 0.00002 -0.00001 0.00007 0.00004 2.78440 R9 2.53892 0.00000 0.00003 0.00002 0.00005 2.53898 R10 2.54504 -0.00002 -0.00001 -0.00003 -0.00003 2.54501 R11 2.05986 -0.00002 0.00001 -0.00003 -0.00002 2.05984 R12 2.05726 0.00001 0.00003 0.00001 0.00003 2.05729 R13 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 R14 2.04075 0.00001 0.00002 0.00001 0.00004 2.04079 R15 2.04078 0.00000 0.00002 -0.00001 0.00001 2.04079 R16 2.03997 0.00000 -0.00001 0.00000 -0.00002 2.03995 A1 2.10616 0.00001 0.00002 0.00002 0.00001 2.10618 A2 2.12945 0.00000 -0.00003 0.00002 0.00001 2.12945 A3 2.04758 -0.00001 0.00001 -0.00004 -0.00002 2.04756 A4 2.13180 -0.00001 0.00019 -0.00002 0.00011 2.13190 A5 2.12072 0.00001 -0.00015 0.00002 -0.00009 2.12063 A6 2.03066 0.00000 -0.00004 0.00000 -0.00001 2.03065 A7 2.04419 0.00000 0.00027 0.00002 0.00019 2.04438 A8 2.09643 0.00005 -0.00024 0.00019 0.00000 2.09642 A9 2.14255 -0.00005 -0.00002 -0.00021 -0.00018 2.14237 A10 2.04425 -0.00001 0.00025 -0.00003 0.00012 2.04436 A11 2.14246 -0.00004 0.00004 -0.00018 -0.00008 2.14238 A12 2.09646 0.00005 -0.00029 0.00021 -0.00003 2.09643 A13 2.13180 -0.00001 0.00017 -0.00001 0.00010 2.13191 A14 2.03070 0.00000 -0.00007 -0.00002 -0.00006 2.03064 A15 2.12067 0.00001 -0.00010 0.00003 -0.00004 2.12064 A16 2.10609 0.00002 0.00005 0.00005 0.00008 2.10617 A17 2.04762 -0.00002 0.00000 -0.00007 -0.00006 2.04756 A18 2.12948 0.00000 -0.00005 0.00002 -0.00002 2.12946 A19 2.15341 0.00000 0.00001 0.00000 0.00001 2.15342 A20 2.15868 0.00000 0.00000 -0.00002 -0.00002 2.15866 A21 1.97109 0.00000 -0.00001 0.00001 0.00001 1.97110 A22 2.15869 -0.00001 0.00000 -0.00003 -0.00003 2.15866 A23 2.15345 -0.00001 0.00001 -0.00004 -0.00002 2.15343 A24 1.97104 0.00001 -0.00001 0.00006 0.00005 1.97109 D1 0.00364 0.00000 -0.00065 0.00012 -0.00053 0.00311 D2 3.14051 0.00000 0.00003 0.00025 0.00028 3.14079 D3 -3.13726 0.00000 -0.00068 -0.00016 -0.00084 -3.13810 D4 -0.00039 0.00000 0.00000 -0.00003 -0.00003 -0.00042 D5 0.02142 0.00000 -0.00328 -0.00029 -0.00357 0.01785 D6 -3.12081 0.00000 -0.00335 0.00006 -0.00328 -3.12409 D7 -3.12083 0.00000 -0.00325 -0.00002 -0.00327 -3.12410 D8 0.02013 0.00001 -0.00332 0.00034 -0.00299 0.01714 D9 -0.05034 0.00000 0.00768 0.00033 0.00802 -0.04232 D10 3.08521 0.00000 0.00878 0.00026 0.00904 3.09425 D11 3.09574 0.00000 0.00704 0.00021 0.00725 3.10300 D12 -0.05189 0.00000 0.00813 0.00013 0.00827 -0.04362 D13 0.07109 0.00000 -0.01068 -0.00062 -0.01129 0.05980 D14 -3.06444 0.00000 -0.01157 -0.00068 -0.01224 -3.07669 D15 -3.06429 -0.00001 -0.01180 -0.00054 -0.01233 -3.07662 D16 0.08336 -0.00001 -0.01269 -0.00060 -0.01328 0.07008 D17 -3.13310 0.00000 -0.00113 0.00001 -0.00112 -3.13422 D18 0.00657 0.00000 -0.00097 0.00012 -0.00085 0.00571 D19 0.00210 0.00000 0.00003 -0.00007 -0.00004 0.00206 D20 -3.14142 0.00000 0.00019 0.00003 0.00022 -3.14120 D21 -0.05034 0.00000 0.00739 0.00048 0.00788 -0.04246 D22 3.09588 0.00000 0.00676 0.00025 0.00701 3.10289 D23 3.08536 0.00000 0.00826 0.00054 0.00880 3.09417 D24 -0.05160 0.00000 0.00763 0.00030 0.00794 -0.04367 D25 -3.14121 0.00000 0.00002 0.00011 0.00013 -3.14108 D26 0.00252 0.00000 -0.00022 -0.00024 -0.00046 0.00205 D27 0.00661 0.00000 -0.00090 0.00005 -0.00085 0.00576 D28 -3.13285 -0.00001 -0.00114 -0.00030 -0.00144 -3.13429 D29 0.00364 0.00000 -0.00035 -0.00003 -0.00038 0.00326 D30 -3.13729 0.00000 -0.00028 -0.00040 -0.00068 -3.13797 D31 3.14037 0.00001 0.00031 0.00022 0.00053 3.14090 D32 -0.00056 0.00000 0.00038 -0.00015 0.00023 -0.00033 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.023841 0.001800 NO RMS Displacement 0.008241 0.001200 NO Predicted change in Energy=-2.031425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.226018 0.647005 0.081810 2 6 0 -0.159367 0.311553 0.832466 3 6 0 0.675814 1.322618 1.504199 4 6 0 0.327144 2.750510 1.276476 5 6 0 -0.869124 3.028554 0.462438 6 6 0 -1.597593 2.045329 -0.100030 7 1 0 -1.843450 -0.102143 -0.410912 8 1 0 0.130041 -0.729220 0.978024 9 1 0 -1.134179 4.078127 0.334824 10 1 0 -2.479219 2.253536 -0.703845 11 6 0 1.055139 3.764610 1.773265 12 1 0 0.811315 4.804207 1.614797 13 1 0 1.944352 3.627197 2.370498 14 6 0 1.698091 0.940103 2.287625 15 1 0 2.341979 1.630728 2.811761 16 1 0 1.960348 -0.092814 2.459711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346757 0.000000 3 C 2.469131 1.473434 0.000000 4 C 2.874765 2.526332 1.487382 0.000000 5 C 2.438038 2.832449 2.526325 1.473438 0.000000 6 C 1.458234 2.438036 2.874759 2.469141 1.346762 7 H 1.088678 2.133839 3.470488 3.961867 3.393128 8 H 2.129809 1.090024 2.187411 3.498063 3.922374 9 H 3.441664 3.922370 3.498048 2.187404 1.090019 10 H 2.183738 3.393120 3.961856 3.470494 2.133841 11 C 4.217127 3.779383 2.485882 1.343568 2.441891 12 H 4.876792 4.662425 3.485979 2.136949 2.702729 13 H 4.916390 4.217188 2.769612 2.140287 3.451770 14 C 3.674498 2.441867 1.343548 2.485858 3.779355 15 H 4.599016 3.451749 2.140270 2.769580 4.217157 16 H 4.044091 2.702709 2.136932 3.485957 4.662397 6 7 8 9 10 6 C 0.000000 7 H 2.183743 0.000000 8 H 3.441662 2.493398 0.000000 9 H 2.129816 4.305095 5.012239 0.000000 10 H 1.088673 2.457485 4.305085 2.493411 0.000000 11 C 3.674526 5.303228 4.656471 2.638279 4.572867 12 H 4.044115 5.934942 5.611454 2.439358 4.765463 13 H 4.599042 5.999306 4.920272 3.718153 5.559363 14 C 4.217102 4.572843 2.638271 4.656433 5.303199 15 H 4.916365 5.559342 3.718147 4.920228 5.999278 16 H 4.876769 4.765443 2.439351 5.611416 5.934914 11 12 13 14 15 11 C 0.000000 12 H 1.079501 0.000000 13 H 1.079940 1.800058 0.000000 14 C 2.942072 4.021239 2.699627 0.000000 15 H 2.699608 3.721105 2.082957 1.079942 0.000000 16 H 4.021235 5.100487 3.721115 1.079496 1.800050 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848490 -0.728726 0.022877 2 6 0 0.690235 -1.415804 0.034042 3 6 0 -0.620464 -0.743699 -0.002683 4 6 0 -0.620499 0.743674 0.002709 5 6 0 0.690180 1.415825 -0.034100 6 6 0 1.848465 0.728791 -0.022846 7 1 0 2.815737 -1.227802 0.046858 8 1 0 0.674510 -2.505206 0.067329 9 1 0 0.674401 2.505219 -0.067492 10 1 0 2.815692 1.227899 -0.046768 11 6 0 -1.749824 1.470322 0.044927 12 1 0 -1.761776 2.549751 0.048795 13 1 0 -2.738996 1.038366 0.079881 14 6 0 -1.749745 -1.470379 -0.044904 15 1 0 -2.738934 -1.038457 -0.079862 16 1 0 -1.761664 -2.549801 -0.048881 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2168789 2.3559019 1.3608212 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6694745957 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000000 -0.000044 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872908346553E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010307 -0.000002638 -0.000004153 2 6 -0.000006813 -0.000014386 -0.000011463 3 6 0.000006566 -0.000045790 0.000010169 4 6 -0.000004415 0.000062272 -0.000003125 5 6 -0.000012771 0.000001739 -0.000009970 6 6 0.000003404 0.000009276 0.000013327 7 1 -0.000002906 0.000000831 0.000000583 8 1 0.000001484 0.000009067 0.000004977 9 1 0.000008046 -0.000004045 0.000000276 10 1 -0.000002837 -0.000000922 -0.000001850 11 6 -0.000008551 -0.000024062 0.000006914 12 1 0.000000510 -0.000000811 -0.000005637 13 1 -0.000000255 -0.000002476 -0.000000795 14 6 0.000009009 0.000014673 0.000003601 15 1 0.000000941 0.000001682 -0.000002860 16 1 -0.000001718 -0.000004410 0.000000007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062272 RMS 0.000013308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000033029 RMS 0.000007045 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -2.48D-07 DEPred=-2.03D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.43D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00007 0.00808 0.01580 0.01728 0.01844 Eigenvalues --- 0.01927 0.02158 0.02203 0.02468 0.02753 Eigenvalues --- 0.03050 0.03061 0.04422 0.15621 0.15989 Eigenvalues --- 0.16000 0.16000 0.16001 0.16022 0.16030 Eigenvalues --- 0.16204 0.21535 0.22072 0.23374 0.24451 Eigenvalues --- 0.25033 0.32145 0.34008 0.34659 0.34918 Eigenvalues --- 0.34983 0.35097 0.35888 0.35950 0.35957 Eigenvalues --- 0.36010 0.36611 0.38468 0.53132 0.55280 Eigenvalues --- 0.58423 0.69032 Eigenvalue 1 is 7.35D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38496 -0.35798 -0.35442 -0.32744 0.26069 D23 D12 D24 D21 D9 1 0.25904 0.24161 0.23801 0.23279 0.23099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.97493314D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.30860 -0.25916 -0.09290 0.14613 -0.10267 Iteration 1 RMS(Cart)= 0.00591823 RMS(Int)= 0.00002672 Iteration 2 RMS(Cart)= 0.00001383 RMS(Int)= 0.00002556 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002556 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 -0.00001 0.00001 0.00001 2.54501 R2 2.75566 0.00001 -0.00007 0.00004 0.00000 2.75566 R3 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R4 2.78439 0.00000 0.00000 -0.00002 -0.00004 2.78435 R5 2.05985 -0.00001 0.00002 -0.00002 0.00000 2.05985 R6 2.81075 0.00003 0.00000 0.00012 0.00009 2.81084 R7 2.53894 0.00000 0.00003 0.00002 0.00005 2.53898 R8 2.78440 0.00000 0.00000 -0.00002 -0.00003 2.78436 R9 2.53898 -0.00002 0.00004 -0.00004 0.00000 2.53898 R10 2.54501 -0.00001 -0.00001 -0.00001 -0.00001 2.54501 R11 2.05984 -0.00001 0.00001 -0.00001 0.00000 2.05984 R12 2.05729 0.00000 0.00000 0.00001 0.00002 2.05731 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04079 0.00000 0.00001 0.00000 0.00001 2.04080 R15 2.04079 0.00000 0.00001 0.00000 0.00001 2.04081 R16 2.03995 0.00000 0.00000 0.00001 0.00001 2.03996 A1 2.10618 0.00001 0.00002 0.00002 0.00001 2.10619 A2 2.12945 0.00000 -0.00002 0.00000 -0.00001 2.12944 A3 2.04756 0.00000 0.00000 -0.00002 0.00000 2.04755 A4 2.13190 -0.00001 0.00015 -0.00002 0.00007 2.13197 A5 2.12063 0.00001 -0.00009 0.00005 -0.00001 2.12061 A6 2.03065 0.00000 -0.00006 -0.00003 -0.00005 2.03060 A7 2.04438 0.00000 0.00019 0.00001 0.00010 2.04448 A8 2.09642 0.00002 -0.00017 0.00003 -0.00008 2.09634 A9 2.14237 -0.00001 -0.00003 -0.00004 -0.00001 2.14236 A10 2.04436 0.00000 0.00019 0.00002 0.00010 2.04446 A11 2.14238 -0.00002 -0.00001 -0.00005 -0.00001 2.14237 A12 2.09643 0.00002 -0.00017 0.00003 -0.00009 2.09634 A13 2.13191 -0.00001 0.00014 -0.00002 0.00007 2.13197 A14 2.03064 0.00000 -0.00006 -0.00002 -0.00005 2.03059 A15 2.12064 0.00001 -0.00008 0.00003 -0.00002 2.12062 A16 2.10617 0.00001 0.00002 0.00002 0.00002 2.10619 A17 2.04756 0.00000 -0.00001 -0.00001 -0.00001 2.04755 A18 2.12946 0.00000 -0.00002 -0.00001 -0.00002 2.12944 A19 2.15342 0.00000 0.00001 -0.00002 -0.00001 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 -0.00002 0.00002 0.00001 1.97110 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15867 A23 2.15343 0.00000 0.00000 -0.00002 -0.00001 2.15342 A24 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 D1 0.00311 0.00000 -0.00038 -0.00008 -0.00046 0.00265 D2 3.14079 0.00000 0.00001 0.00004 0.00005 3.14084 D3 -3.13810 0.00000 -0.00040 -0.00005 -0.00045 -3.13855 D4 -0.00042 0.00000 -0.00001 0.00007 0.00006 -0.00036 D5 0.01785 0.00000 -0.00237 0.00004 -0.00233 0.01552 D6 -3.12409 0.00000 -0.00223 -0.00020 -0.00243 -3.12652 D7 -3.12410 0.00000 -0.00234 0.00000 -0.00234 -3.12644 D8 0.01714 0.00000 -0.00221 -0.00023 -0.00244 0.01470 D9 -0.04232 0.00000 0.00536 0.00034 0.00570 -0.03662 D10 3.09425 0.00000 0.00582 0.00067 0.00649 3.10074 D11 3.10300 0.00000 0.00499 0.00022 0.00521 3.10821 D12 -0.04362 0.00000 0.00544 0.00056 0.00600 -0.03762 D13 0.05980 0.00000 -0.00753 -0.00052 -0.00805 0.05176 D14 -3.07669 0.00000 -0.00807 -0.00066 -0.00873 -3.08542 D15 -3.07662 0.00000 -0.00799 -0.00087 -0.00886 -3.08548 D16 0.07008 0.00000 -0.00854 -0.00101 -0.00954 0.06053 D17 -3.13422 0.00000 -0.00081 -0.00024 -0.00105 -3.13527 D18 0.00571 0.00000 -0.00068 -0.00012 -0.00080 0.00492 D19 0.00206 0.00000 -0.00033 0.00011 -0.00022 0.00184 D20 -3.14120 0.00000 -0.00020 0.00024 0.00004 -3.14116 D21 -0.04246 0.00000 0.00524 0.00050 0.00574 -0.03672 D22 3.10289 0.00000 0.00467 0.00068 0.00535 3.10824 D23 3.09417 0.00000 0.00577 0.00064 0.00641 3.10058 D24 -0.04367 0.00000 0.00520 0.00082 0.00602 -0.03765 D25 -3.14108 0.00000 -0.00012 -0.00003 -0.00015 -3.14123 D26 0.00205 0.00000 -0.00025 -0.00001 -0.00026 0.00180 D27 0.00576 0.00000 -0.00069 -0.00018 -0.00086 0.00491 D28 -3.13429 0.00000 -0.00081 -0.00016 -0.00097 -3.13525 D29 0.00326 0.00000 -0.00025 -0.00025 -0.00050 0.00276 D30 -3.13797 0.00000 -0.00039 -0.00001 -0.00039 -3.13836 D31 3.14090 0.00000 0.00035 -0.00045 -0.00009 3.14081 D32 -0.00033 0.00000 0.00021 -0.00020 0.00002 -0.00031 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.017033 0.001800 NO RMS Displacement 0.005918 0.001200 NO Predicted change in Energy=-1.108459D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.227855 0.646837 0.084189 2 6 0 -0.162057 0.311337 0.836041 3 6 0 0.675996 1.322584 1.503867 4 6 0 0.326804 2.750511 1.276841 5 6 0 -0.866654 3.028706 0.458773 6 6 0 -1.595969 2.045434 -0.102509 7 1 0 -1.847133 -0.102486 -0.405956 8 1 0 0.124782 -0.729642 0.985158 9 1 0 -1.129116 4.078474 0.327453 10 1 0 -2.475722 2.253817 -0.709007 11 6 0 1.051550 3.764590 1.778406 12 1 0 0.807402 4.804177 1.620386 13 1 0 1.938157 3.627165 2.379512 14 6 0 1.701874 0.940192 2.282673 15 1 0 2.348657 1.630924 2.803104 16 1 0 1.964558 -0.092718 2.454175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.469164 1.473413 0.000000 4 C 2.874862 2.526432 1.487431 0.000000 5 C 2.438048 2.832469 2.526429 1.473421 0.000000 6 C 1.458231 2.438046 2.874853 2.469169 1.346759 7 H 1.088683 2.133843 3.470508 3.961994 3.393149 8 H 2.129805 1.090024 2.187357 3.498194 3.922398 9 H 3.441665 3.922394 3.498186 2.187356 1.090020 10 H 2.183739 3.393146 3.961986 3.470512 2.133838 11 C 4.217399 3.779663 2.485922 1.343571 2.441816 12 H 4.877053 4.662688 3.486020 2.136947 2.702611 13 H 4.916757 4.217572 2.769639 2.140295 3.451718 14 C 3.674603 2.441811 1.343573 2.485914 3.779661 15 H 4.599171 3.451715 2.140300 2.769629 4.217571 16 H 4.044166 2.702612 2.136950 3.486016 4.662690 6 7 8 9 10 6 C 0.000000 7 H 2.183741 0.000000 8 H 3.441665 2.493386 0.000000 9 H 2.129804 4.305097 5.012267 0.000000 10 H 1.088682 2.457463 4.305095 2.493385 0.000000 11 C 3.674601 5.303591 4.656852 2.638010 4.572889 12 H 4.044158 5.935314 5.611830 2.438938 4.765429 13 H 4.599167 5.999795 4.920805 3.717901 5.559439 14 C 4.217395 4.572893 2.638012 4.656845 5.303590 15 H 4.916755 5.559445 3.717905 4.920798 5.999796 16 H 4.877056 4.765441 2.438946 5.611827 5.935321 11 12 13 14 15 11 C 0.000000 12 H 1.079500 0.000000 13 H 1.079946 1.800065 0.000000 14 C 2.941842 4.021080 2.699080 0.000000 15 H 2.699078 3.720729 2.081567 1.079948 0.000000 16 H 4.021079 5.100372 3.720726 1.079499 1.800063 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848572 -0.728844 0.019811 2 6 0 0.690301 -1.415927 0.029430 3 6 0 -0.620448 -0.743713 -0.002368 4 6 0 -0.620458 0.743710 0.002321 5 6 0 0.690297 1.415928 -0.029499 6 6 0 1.848567 0.728850 -0.019781 7 1 0 2.815828 -1.228058 0.040562 8 1 0 0.674587 -2.505458 0.058202 9 1 0 0.674575 2.505456 -0.058244 10 1 0 2.815822 1.228072 -0.040373 11 6 0 -1.749954 1.470406 0.038849 12 1 0 -1.761887 2.549834 0.042285 13 1 0 -2.739305 1.038487 0.069091 14 6 0 -1.749948 -1.470410 -0.038814 15 1 0 -2.739303 -1.038493 -0.069022 16 1 0 -1.761888 -2.549838 -0.042188 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170857 2.3558959 1.3606339 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6685681959 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000009 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907187403E-01 A.U. after 10 cycles NFock= 9 Conv=0.29D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005654 0.000001449 0.000006377 2 6 -0.000017072 -0.000011467 -0.000014402 3 6 0.000024560 -0.000014029 0.000014447 4 6 0.000002448 0.000024768 0.000009673 5 6 -0.000010035 -0.000002031 -0.000016221 6 6 0.000007482 0.000001918 -0.000000786 7 1 -0.000000343 0.000002221 0.000000150 8 1 -0.000000263 0.000004851 0.000001235 9 1 0.000000638 -0.000002402 0.000002697 10 1 -0.000002274 -0.000002123 0.000003835 11 6 0.000001702 -0.000019436 0.000003205 12 1 -0.000000590 0.000000319 -0.000001678 13 1 -0.000002222 -0.000001514 0.000000269 14 6 -0.000005229 0.000018724 -0.000006845 15 1 -0.000001723 0.000000126 -0.000003178 16 1 -0.000002732 -0.000001376 0.000001222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024768 RMS 0.000008866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017879 RMS 0.000005664 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.16D-07 DEPred=-1.11D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.48D-02 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00005 0.00872 0.01560 0.01721 0.01844 Eigenvalues --- 0.01980 0.02199 0.02228 0.02567 0.02752 Eigenvalues --- 0.03011 0.03116 0.04096 0.15124 0.15985 Eigenvalues --- 0.15998 0.16000 0.16001 0.16026 0.16038 Eigenvalues --- 0.16114 0.20224 0.21995 0.22976 0.24400 Eigenvalues --- 0.25014 0.32285 0.33777 0.34679 0.34945 Eigenvalues --- 0.35067 0.35097 0.35932 0.35954 0.35995 Eigenvalues --- 0.36009 0.37373 0.37637 0.53156 0.55361 Eigenvalues --- 0.58170 0.68609 Eigenvalue 1 is 5.39D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38425 -0.35677 -0.35589 -0.32841 0.26049 D10 D12 D24 D21 D9 1 0.25882 0.23905 0.23846 0.23291 0.23209 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.68273524D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.87241 -0.23527 -0.66430 0.06131 -0.03414 Iteration 1 RMS(Cart)= 0.01185194 RMS(Int)= 0.00003664 Iteration 2 RMS(Cart)= 0.00005553 RMS(Int)= 0.00001917 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001917 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00002 0.00000 -0.00001 2.54500 R2 2.75566 0.00000 -0.00007 0.00000 -0.00006 2.75560 R3 2.05731 0.00000 -0.00001 0.00001 0.00000 2.05732 R4 2.78435 0.00001 -0.00002 0.00003 0.00000 2.78435 R5 2.05985 0.00000 0.00001 0.00000 0.00001 2.05986 R6 2.81084 0.00000 0.00011 -0.00005 0.00003 2.81087 R7 2.53898 -0.00002 0.00004 -0.00001 0.00002 2.53901 R8 2.78436 0.00001 0.00000 0.00000 -0.00001 2.78435 R9 2.53898 -0.00002 0.00005 -0.00003 0.00002 2.53900 R10 2.54501 -0.00001 -0.00003 0.00001 -0.00001 2.54500 R11 2.05984 0.00000 -0.00001 0.00002 0.00001 2.05985 R12 2.05731 0.00000 0.00003 -0.00001 0.00002 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04080 0.00000 0.00003 -0.00001 0.00002 2.04082 R15 2.04081 0.00000 0.00002 -0.00001 0.00001 2.04082 R16 2.03996 0.00000 -0.00001 0.00000 0.00000 2.03996 A1 2.10619 0.00000 0.00002 0.00001 0.00001 2.10620 A2 2.12944 0.00000 -0.00001 -0.00001 -0.00001 2.12944 A3 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 A4 2.13197 0.00000 0.00015 0.00002 0.00012 2.13210 A5 2.12061 0.00000 -0.00009 0.00000 -0.00007 2.12054 A6 2.03060 0.00000 -0.00006 -0.00001 -0.00005 2.03055 A7 2.04448 0.00000 0.00024 -0.00001 0.00015 2.04463 A8 2.09634 0.00002 -0.00011 -0.00004 -0.00011 2.09624 A9 2.14236 -0.00002 -0.00012 0.00004 -0.00004 2.14232 A10 2.04446 0.00000 0.00019 0.00004 0.00015 2.04461 A11 2.14237 -0.00002 -0.00005 -0.00001 -0.00002 2.14235 A12 2.09634 0.00002 -0.00013 -0.00003 -0.00012 2.09622 A13 2.13197 0.00000 0.00014 0.00002 0.00012 2.13209 A14 2.03059 0.00000 -0.00009 0.00002 -0.00005 2.03053 A15 2.12062 0.00000 -0.00005 -0.00004 -0.00006 2.12056 A16 2.10619 0.00000 0.00007 -0.00003 0.00003 2.10622 A17 2.04755 0.00000 -0.00004 0.00002 -0.00001 2.04754 A18 2.12944 0.00000 -0.00003 0.00001 -0.00001 2.12943 A19 2.15342 0.00000 0.00001 -0.00001 0.00000 2.15342 A20 2.15866 0.00000 -0.00001 0.00001 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97111 A22 2.15867 0.00000 -0.00001 0.00000 -0.00001 2.15866 A23 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15341 A24 1.97110 0.00000 0.00003 -0.00001 0.00002 1.97112 D1 0.00265 0.00000 -0.00082 0.00003 -0.00079 0.00186 D2 3.14084 0.00000 0.00022 -0.00003 0.00019 3.14103 D3 -3.13855 0.00000 -0.00103 0.00012 -0.00090 -3.13945 D4 -0.00036 0.00000 0.00001 0.00007 0.00008 -0.00028 D5 0.01552 0.00000 -0.00455 -0.00038 -0.00492 0.01060 D6 -3.12652 0.00000 -0.00446 -0.00022 -0.00469 -3.13121 D7 -3.12644 0.00000 -0.00435 -0.00047 -0.00482 -3.13126 D8 0.01470 0.00000 -0.00427 -0.00031 -0.00458 0.01012 D9 -0.03662 0.00000 0.01063 0.00088 0.01151 -0.02511 D10 3.10074 0.00000 0.01200 0.00081 0.01281 3.11355 D11 3.10821 0.00000 0.00965 0.00093 0.01058 3.11879 D12 -0.03762 0.00000 0.01101 0.00086 0.01188 -0.02574 D13 0.05176 0.00000 -0.01490 -0.00141 -0.01631 0.03545 D14 -3.08542 0.00000 -0.01616 -0.00151 -0.01767 -3.10309 D15 -3.08548 0.00000 -0.01631 -0.00134 -0.01765 -3.10312 D16 0.06053 0.00000 -0.01757 -0.00144 -0.01901 0.04152 D17 -3.13527 0.00000 -0.00171 -0.00016 -0.00187 -3.13714 D18 0.00492 0.00000 -0.00126 -0.00030 -0.00156 0.00336 D19 0.00184 0.00000 -0.00026 -0.00024 -0.00050 0.00134 D20 -3.14116 0.00000 0.00019 -0.00037 -0.00018 -3.14134 D21 -0.03672 0.00000 0.01044 0.00115 0.01159 -0.02514 D22 3.10824 0.00000 0.00955 0.00083 0.01038 3.11862 D23 3.10058 0.00000 0.01166 0.00125 0.01291 3.11349 D24 -0.03765 0.00000 0.01077 0.00093 0.01170 -0.02595 D25 -3.14123 0.00000 -0.00001 -0.00014 -0.00015 -3.14138 D26 0.00180 0.00000 -0.00055 -0.00002 -0.00057 0.00123 D27 0.00491 0.00000 -0.00130 -0.00024 -0.00155 0.00336 D28 -3.13525 0.00000 -0.00185 -0.00012 -0.00197 -3.13722 D29 0.00276 0.00000 -0.00062 -0.00025 -0.00087 0.00189 D30 -3.13836 0.00000 -0.00070 -0.00041 -0.00111 -3.13948 D31 3.14081 0.00000 0.00031 0.00009 0.00040 3.14121 D32 -0.00031 0.00000 0.00023 -0.00007 0.00015 -0.00016 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.034076 0.001800 NO RMS Displacement 0.011852 0.001200 NO Predicted change in Energy=-1.312097D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.231536 0.646547 0.088995 2 6 0 -0.167406 0.310975 0.843169 3 6 0 0.676495 1.322566 1.503063 4 6 0 0.326242 2.750483 1.277500 5 6 0 -0.861547 3.028953 0.451325 6 6 0 -1.592563 2.045606 -0.107593 7 1 0 -1.854578 -0.103076 -0.395892 8 1 0 0.114203 -0.730387 0.999457 9 1 0 -1.119031 4.079044 0.312888 10 1 0 -2.468691 2.254280 -0.719239 11 6 0 1.044388 3.764478 1.788665 12 1 0 0.799505 4.804051 1.631705 13 1 0 1.925675 3.626979 2.397544 14 6 0 1.709414 0.940442 2.272662 15 1 0 2.361846 1.631401 2.785700 16 1 0 1.972857 -0.092441 2.443158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346758 0.000000 3 C 2.469245 1.473413 0.000000 4 C 2.875024 2.526566 1.487449 0.000000 5 C 2.438038 2.832451 2.526555 1.473415 0.000000 6 C 1.458202 2.438025 2.875000 2.469240 1.346754 7 H 1.088684 2.133837 3.470565 3.962199 3.393154 8 H 2.129765 1.090029 2.187329 3.498389 3.922393 9 H 3.441630 3.922389 3.498372 2.187319 1.090025 10 H 2.183713 3.393150 3.962185 3.470566 2.133834 11 C 4.217843 3.780092 2.485931 1.343581 2.441734 12 H 4.877491 4.663093 3.486032 2.136955 2.702474 13 H 4.917352 4.218170 2.769634 2.140311 3.451668 14 C 3.674773 2.441748 1.343586 2.485913 3.780077 15 H 4.599407 3.451676 2.140314 2.769602 4.218141 16 H 4.044294 2.702487 2.136955 3.486018 4.663083 6 7 8 9 10 6 C 0.000000 7 H 2.183713 0.000000 8 H 3.441620 2.493315 0.000000 9 H 2.129767 4.305058 5.012272 0.000000 10 H 1.088694 2.457400 4.305054 2.493317 0.000000 11 C 3.674756 5.304175 4.657457 2.637660 4.572965 12 H 4.044276 5.935925 5.612431 2.438380 4.765435 13 H 4.599398 6.000576 4.921658 3.717579 5.559595 14 C 4.217826 4.572980 2.637691 4.657429 5.304168 15 H 4.917323 5.559602 3.717608 4.921612 6.000555 16 H 4.877479 4.765457 2.438410 5.612407 5.935925 11 12 13 14 15 11 C 0.000000 12 H 1.079497 0.000000 13 H 1.079957 1.800074 0.000000 14 C 2.941377 4.020726 2.698120 0.000000 15 H 2.698109 3.719989 2.079241 1.079954 0.000000 16 H 4.020727 5.100082 3.719999 1.079499 1.800077 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848746 -0.728952 0.013570 2 6 0 0.690481 -1.416074 0.020191 3 6 0 -0.620408 -0.743734 -0.001602 4 6 0 -0.620440 0.743712 0.001591 5 6 0 0.690433 1.416088 -0.020201 6 6 0 1.848711 0.728998 -0.013544 7 1 0 2.816031 -1.228344 0.027742 8 1 0 0.674877 -2.505814 0.039855 9 1 0 0.674783 2.505821 -0.040029 10 1 0 2.815986 1.228429 -0.027736 11 6 0 -1.750247 1.470429 0.026628 12 1 0 -1.762222 2.549857 0.028999 13 1 0 -2.739857 1.038514 0.047368 14 6 0 -1.750212 -1.470466 -0.026606 15 1 0 -2.739823 -1.038565 -0.047416 16 1 0 -1.762164 -2.549896 -0.028946 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175712 2.3558409 1.3603533 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6677827272 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905741318E-01 A.U. after 10 cycles NFock= 9 Conv=0.67D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009273 -0.000000456 0.000003245 2 6 -0.000011817 -0.000007866 -0.000005025 3 6 0.000014657 -0.000002297 0.000008575 4 6 0.000004926 0.000007505 0.000000591 5 6 -0.000012166 -0.000000393 -0.000000931 6 6 -0.000004540 0.000004362 -0.000001073 7 1 0.000000334 0.000000444 -0.000000412 8 1 0.000001389 0.000003020 -0.000000857 9 1 0.000002361 -0.000000455 -0.000003459 10 1 0.000003395 -0.000001090 0.000002234 11 6 0.000004888 -0.000011145 0.000002511 12 1 -0.000000484 0.000001159 -0.000000138 13 1 -0.000003724 -0.000000015 -0.000000351 14 6 -0.000010987 0.000008999 0.000000726 15 1 0.000001287 -0.000001196 -0.000005153 16 1 0.000001209 -0.000000578 -0.000000483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014657 RMS 0.000005283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011396 RMS 0.000003247 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -1.45D-07 DEPred=-1.31D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 4.95D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00004 0.00787 0.01541 0.01726 0.01850 Eigenvalues --- 0.02022 0.02201 0.02230 0.02410 0.02774 Eigenvalues --- 0.03017 0.03141 0.04119 0.15211 0.15962 Eigenvalues --- 0.16000 0.16000 0.16004 0.16015 0.16032 Eigenvalues --- 0.16104 0.20519 0.21972 0.22867 0.24379 Eigenvalues --- 0.25017 0.32036 0.34024 0.34687 0.34953 Eigenvalues --- 0.35013 0.35205 0.35934 0.35951 0.35998 Eigenvalues --- 0.36070 0.37241 0.37653 0.53188 0.55305 Eigenvalues --- 0.57902 0.68676 Eigenvalue 1 is 3.91D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38472 -0.35688 -0.35556 -0.32771 0.26096 D23 D12 D24 D9 D21 1 0.25871 0.23984 0.23887 0.23259 0.23163 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.60832047D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.25789 0.43459 -0.38709 -0.34378 0.03838 Iteration 1 RMS(Cart)= 0.00919067 RMS(Int)= 0.00002395 Iteration 2 RMS(Cart)= 0.00003343 RMS(Int)= 0.00001479 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R2 2.75560 0.00000 -0.00004 0.00001 -0.00002 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00001 -0.00001 0.00001 -0.00001 2.78434 R5 2.05986 0.00000 -0.00001 0.00001 0.00001 2.05986 R6 2.81087 0.00000 0.00008 -0.00006 0.00001 2.81088 R7 2.53901 -0.00001 0.00003 -0.00002 0.00001 2.53902 R8 2.78435 0.00001 -0.00002 0.00002 0.00000 2.78435 R9 2.53900 -0.00001 0.00002 -0.00001 0.00002 2.53902 R10 2.54500 0.00000 -0.00001 0.00000 0.00000 2.54499 R11 2.05985 0.00000 0.00000 0.00001 0.00001 2.05986 R12 2.05733 0.00000 0.00003 -0.00002 0.00000 2.05734 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04082 0.00000 0.00002 -0.00002 0.00001 2.04083 R15 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10620 0.00000 0.00002 0.00001 0.00001 2.10621 A2 2.12944 0.00000 0.00000 -0.00001 -0.00001 2.12943 A3 2.04755 0.00000 -0.00001 0.00000 0.00000 2.04755 A4 2.13210 0.00000 0.00010 0.00000 0.00006 2.13216 A5 2.12054 0.00000 -0.00004 -0.00001 -0.00003 2.12051 A6 2.03055 0.00000 -0.00006 0.00001 -0.00003 2.03052 A7 2.04463 0.00000 0.00014 0.00000 0.00008 2.04471 A8 2.09624 0.00001 -0.00007 -0.00003 -0.00007 2.09616 A9 2.14232 -0.00001 -0.00006 0.00003 0.00000 2.14231 A10 2.04461 0.00000 0.00012 0.00002 0.00008 2.04470 A11 2.14235 -0.00001 -0.00004 0.00000 -0.00001 2.14233 A12 2.09622 0.00001 -0.00008 -0.00002 -0.00006 2.09616 A13 2.13209 0.00000 0.00010 0.00000 0.00006 2.13216 A14 2.03053 0.00000 -0.00006 0.00002 -0.00002 2.03051 A15 2.12056 0.00000 -0.00004 -0.00002 -0.00004 2.12052 A16 2.10622 0.00000 0.00004 -0.00002 0.00000 2.10623 A17 2.04754 0.00000 -0.00002 0.00002 0.00000 2.04754 A18 2.12943 0.00000 -0.00001 0.00000 -0.00001 2.12942 A19 2.15342 0.00000 0.00000 0.00001 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97111 0.00000 0.00001 -0.00001 0.00000 1.97110 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15341 0.00000 -0.00002 0.00002 0.00000 2.15341 A24 1.97112 0.00000 0.00003 -0.00002 0.00000 1.97112 D1 0.00186 0.00000 -0.00059 -0.00008 -0.00067 0.00119 D2 3.14103 0.00000 0.00021 0.00003 0.00024 3.14127 D3 -3.13945 0.00000 -0.00070 -0.00008 -0.00078 -3.14024 D4 -0.00028 0.00000 0.00009 0.00003 0.00012 -0.00016 D5 0.01060 0.00000 -0.00358 -0.00015 -0.00373 0.00686 D6 -3.13121 0.00000 -0.00352 -0.00018 -0.00369 -3.13490 D7 -3.13126 0.00000 -0.00348 -0.00015 -0.00362 -3.13488 D8 0.01012 0.00000 -0.00341 -0.00018 -0.00358 0.00654 D9 -0.02511 0.00000 0.00846 0.00043 0.00889 -0.01622 D10 3.11355 0.00000 0.00954 0.00044 0.00999 3.12353 D11 3.11879 0.00000 0.00770 0.00032 0.00802 3.12681 D12 -0.02574 0.00000 0.00879 0.00034 0.00912 -0.01662 D13 0.03545 0.00000 -0.01200 -0.00054 -0.01255 0.02290 D14 -3.10309 0.00000 -0.01305 -0.00060 -0.01365 -3.11674 D15 -3.10312 0.00000 -0.01312 -0.00056 -0.01368 -3.11680 D16 0.04152 0.00000 -0.01416 -0.00062 -0.01478 0.02674 D17 -3.13714 0.00000 -0.00150 -0.00015 -0.00165 -3.13879 D18 0.00336 0.00000 -0.00115 -0.00005 -0.00119 0.00217 D19 0.00134 0.00000 -0.00035 -0.00013 -0.00048 0.00085 D20 -3.14134 0.00000 0.00000 -0.00003 -0.00003 -3.14138 D21 -0.02514 0.00000 0.00856 0.00035 0.00891 -0.01623 D22 3.11862 0.00000 0.00780 0.00039 0.00819 3.12680 D23 3.11349 0.00000 0.00958 0.00041 0.00998 3.12347 D24 -0.02595 0.00000 0.00881 0.00045 0.00926 -0.01668 D25 -3.14138 0.00000 -0.00011 0.00002 -0.00008 -3.14146 D26 0.00123 0.00000 -0.00046 0.00001 -0.00046 0.00077 D27 0.00336 0.00000 -0.00119 -0.00003 -0.00122 0.00214 D28 -3.13722 0.00000 -0.00154 -0.00005 -0.00160 -3.13882 D29 0.00189 0.00000 -0.00069 0.00000 -0.00069 0.00120 D30 -3.13948 0.00000 -0.00076 0.00003 -0.00073 -3.14021 D31 3.14121 0.00000 0.00011 -0.00004 0.00007 3.14128 D32 -0.00016 0.00000 0.00004 -0.00001 0.00003 -0.00013 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.026316 0.001800 NO RMS Displacement 0.009191 0.001200 NO Predicted change in Energy=-4.930501D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.234361 0.646369 0.092768 2 6 0 -0.171547 0.310749 0.848768 3 6 0 0.676848 1.322566 1.502519 4 6 0 0.325804 2.750466 1.278039 5 6 0 -0.857585 3.029123 0.445640 6 6 0 -1.589928 2.045724 -0.111443 7 1 0 -1.860266 -0.103446 -0.388125 8 1 0 0.106094 -0.730846 1.010523 9 1 0 -1.111083 4.079430 0.301552 10 1 0 -2.463171 2.254583 -0.727139 11 6 0 1.038796 3.764366 1.796578 12 1 0 0.793347 4.803927 1.640427 13 1 0 1.915891 3.626786 2.411470 14 6 0 1.715173 0.940618 2.264905 15 1 0 2.372035 1.631731 2.772055 16 1 0 1.979225 -0.092247 2.434568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469283 1.473410 0.000000 4 C 2.875101 2.526628 1.487455 0.000000 5 C 2.438031 2.832440 2.526621 1.473414 0.000000 6 C 1.458192 2.438020 2.875083 2.469281 1.346752 7 H 1.088686 2.133830 3.470589 3.962299 3.393158 8 H 2.129746 1.090032 2.187309 3.498481 3.922389 9 H 3.441612 3.922388 3.498474 2.187309 1.090031 10 H 2.183706 3.393157 3.962291 3.470594 2.133830 11 C 4.218071 3.780311 2.485934 1.343590 2.441696 12 H 4.877718 4.663303 3.486039 2.136966 2.702410 13 H 4.917657 4.218476 2.769630 2.140322 3.451645 14 C 3.674849 2.441699 1.343591 2.485921 3.780300 15 H 4.599523 3.451643 2.140319 2.769605 4.218455 16 H 4.044344 2.702405 2.136960 3.486026 4.663290 6 7 8 9 10 6 C 0.000000 7 H 2.183705 0.000000 8 H 3.441604 2.493275 0.000000 9 H 2.129746 4.305041 5.012277 0.000000 10 H 1.088696 2.457382 4.305041 2.493274 0.000000 11 C 3.674842 5.304475 4.657762 2.637489 4.573005 12 H 4.044346 5.936244 5.612736 2.438101 4.765442 13 H 4.599523 6.000977 4.922091 3.717420 5.559676 14 C 4.218054 4.573008 2.637499 4.657749 5.304470 15 H 4.917632 5.559672 3.717426 4.922066 6.000961 16 H 4.877699 4.765440 2.438101 5.612723 5.936235 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079960 1.800075 0.000000 14 C 2.941151 4.020559 2.697642 0.000000 15 H 2.697631 3.719633 2.078061 1.079956 0.000000 16 H 4.020560 5.099949 3.719644 1.079499 1.800082 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848823 -0.729026 0.008758 2 6 0 0.690555 -1.416154 0.013017 3 6 0 -0.620396 -0.743735 -0.001058 4 6 0 -0.620422 0.743718 0.001027 5 6 0 0.690518 1.416167 -0.013033 6 6 0 1.848797 0.729061 -0.008747 7 1 0 2.816114 -1.228527 0.017936 8 1 0 0.674988 -2.506000 0.025751 9 1 0 0.674925 2.506012 -0.025773 10 1 0 2.816083 1.228593 -0.017885 11 6 0 -1.750387 1.470460 0.017181 12 1 0 -1.762375 2.549889 0.018735 13 1 0 -2.740133 1.038559 0.030522 14 6 0 -1.750353 -1.470491 -0.017163 15 1 0 -2.740101 -1.038605 -0.030539 16 1 0 -1.762312 -2.549923 -0.018641 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178084 2.3558181 1.3602075 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6673438762 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905148265E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005697 0.000000210 0.000003113 2 6 -0.000007583 -0.000006773 -0.000005206 3 6 0.000011248 0.000002013 0.000003221 4 6 0.000002298 0.000005029 0.000004937 5 6 -0.000005685 0.000001355 -0.000004197 6 6 -0.000003177 0.000002764 -0.000002783 7 1 -0.000000080 0.000000359 0.000000131 8 1 -0.000000309 0.000001489 0.000000572 9 1 0.000000626 -0.000000996 -0.000000383 10 1 0.000002920 -0.000001089 0.000003169 11 6 0.000001981 -0.000009538 0.000001606 12 1 -0.000000299 0.000000578 -0.000000036 13 1 -0.000002777 0.000000300 -0.000001774 14 6 -0.000005153 0.000005617 -0.000002551 15 1 -0.000000010 -0.000001418 -0.000001484 16 1 0.000000304 0.000000100 0.000001667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011248 RMS 0.000003681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007195 RMS 0.000002247 Search for a local minimum. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -5.93D-08 DEPred=-4.93D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.84D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00757 0.01540 0.01729 0.01853 Eigenvalues --- 0.02043 0.02203 0.02247 0.02431 0.02781 Eigenvalues --- 0.02984 0.03164 0.04133 0.15370 0.15959 Eigenvalues --- 0.16000 0.16000 0.16005 0.16013 0.16037 Eigenvalues --- 0.16101 0.21021 0.22002 0.22907 0.24408 Eigenvalues --- 0.25071 0.32011 0.34192 0.34693 0.34962 Eigenvalues --- 0.34982 0.35305 0.35937 0.35948 0.35999 Eigenvalues --- 0.36128 0.37188 0.37680 0.53207 0.55288 Eigenvalues --- 0.57896 0.68765 Eigenvalue 1 is 2.48D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38387 -0.35634 -0.35592 -0.32839 0.26007 D10 D12 D24 D21 D9 1 0.25918 0.23924 0.23884 0.23290 0.23242 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-6.78573681D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.56617 -0.16607 -0.49382 0.04497 0.04874 Iteration 1 RMS(Cart)= 0.00898891 RMS(Int)= 0.00002135 Iteration 2 RMS(Cart)= 0.00003193 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001152 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00003 0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78434 0.00001 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R6 2.81088 0.00000 0.00001 0.00000 -0.00001 2.81088 R7 2.53902 -0.00001 0.00001 0.00000 0.00001 2.53903 R8 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R9 2.53902 -0.00001 0.00001 -0.00001 0.00001 2.53903 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00001 0.00000 0.00001 2.05987 R12 2.05734 0.00000 0.00001 -0.00001 -0.00001 2.05733 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04083 0.00000 0.00001 -0.00001 0.00000 2.04083 R15 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10621 0.00000 0.00001 0.00001 0.00001 2.10622 A2 2.12943 0.00000 -0.00001 -0.00001 -0.00001 2.12942 A3 2.04755 0.00000 0.00000 0.00000 0.00000 2.04755 A4 2.13216 0.00000 0.00007 -0.00001 0.00003 2.13219 A5 2.12051 0.00000 -0.00004 0.00001 -0.00002 2.12049 A6 2.03052 0.00000 -0.00003 0.00001 -0.00001 2.03050 A7 2.04471 0.00000 0.00009 0.00000 0.00004 2.04475 A8 2.09616 0.00000 -0.00008 0.00000 -0.00005 2.09611 A9 2.14231 0.00000 -0.00001 -0.00001 0.00001 2.14232 A10 2.04470 0.00000 0.00009 0.00001 0.00005 2.04475 A11 2.14233 -0.00001 -0.00001 -0.00001 0.00000 2.14233 A12 2.09616 0.00001 -0.00008 0.00001 -0.00004 2.09611 A13 2.13216 0.00000 0.00007 -0.00001 0.00004 2.13219 A14 2.03051 0.00000 -0.00003 0.00000 -0.00001 2.03050 A15 2.12052 0.00000 -0.00005 0.00001 -0.00003 2.12049 A16 2.10623 0.00000 0.00001 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00001 2.04754 A18 2.12942 0.00000 -0.00001 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97112 0.00000 0.00001 -0.00001 -0.00001 1.97111 D1 0.00119 0.00000 -0.00063 -0.00002 -0.00065 0.00055 D2 3.14127 0.00000 0.00019 -0.00004 0.00016 3.14143 D3 -3.14024 0.00000 -0.00072 0.00000 -0.00072 -3.14096 D4 -0.00016 0.00000 0.00010 -0.00002 0.00008 -0.00008 D5 0.00686 0.00000 -0.00369 0.00000 -0.00369 0.00318 D6 -3.13490 0.00000 -0.00358 -0.00002 -0.00359 -3.13850 D7 -3.13488 0.00000 -0.00360 -0.00002 -0.00362 -3.13850 D8 0.00654 0.00000 -0.00349 -0.00003 -0.00352 0.00302 D9 -0.01622 0.00000 0.00871 0.00003 0.00874 -0.00748 D10 3.12353 0.00000 0.00973 -0.00001 0.00972 3.13325 D11 3.12681 0.00000 0.00793 0.00004 0.00797 3.13479 D12 -0.01662 0.00000 0.00895 0.00000 0.00895 -0.00767 D13 0.02290 0.00000 -0.01233 -0.00001 -0.01234 0.01056 D14 -3.11674 0.00000 -0.01338 -0.00001 -0.01339 -3.13014 D15 -3.11680 0.00000 -0.01337 0.00003 -0.01335 -3.13015 D16 0.02674 0.00000 -0.01443 0.00003 -0.01440 0.01234 D17 -3.13879 0.00000 -0.00153 0.00002 -0.00151 -3.14030 D18 0.00217 0.00000 -0.00118 0.00001 -0.00118 0.00099 D19 0.00085 0.00000 -0.00045 -0.00003 -0.00048 0.00038 D20 -3.14138 0.00000 -0.00011 -0.00004 -0.00014 -3.14152 D21 -0.01623 0.00000 0.00876 0.00000 0.00875 -0.00748 D22 3.12680 0.00000 0.00794 0.00003 0.00798 3.13478 D23 3.12347 0.00000 0.00979 -0.00001 0.00978 3.13324 D24 -0.01668 0.00000 0.00897 0.00003 0.00900 -0.00768 D25 -3.14146 0.00000 -0.00010 0.00002 -0.00008 -3.14154 D26 0.00077 0.00000 -0.00044 0.00001 -0.00043 0.00034 D27 0.00214 0.00000 -0.00119 0.00002 -0.00116 0.00097 D28 -3.13882 0.00000 -0.00153 0.00002 -0.00151 -3.14033 D29 0.00120 0.00000 -0.00067 0.00001 -0.00066 0.00054 D30 -3.14021 0.00000 -0.00079 0.00003 -0.00076 -3.14097 D31 3.14128 0.00000 0.00018 -0.00003 0.00016 3.14144 D32 -0.00013 0.00000 0.00006 -0.00001 0.00006 -0.00007 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.025579 0.001800 NO RMS Displacement 0.008989 0.001200 NO Predicted change in Energy=-2.300342D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.237087 0.646236 0.096465 2 6 0 -0.175551 0.310571 0.854234 3 6 0 0.677247 1.322577 1.501943 4 6 0 0.325400 2.750449 1.278563 5 6 0 -0.853652 3.029274 0.440088 6 6 0 -1.587290 2.045830 -0.115207 7 1 0 -1.865836 -0.103728 -0.380473 8 1 0 0.098159 -0.731212 1.021408 9 1 0 -1.103264 4.079754 0.290548 10 1 0 -2.457716 2.254831 -0.734826 11 6 0 1.033282 3.764231 1.804295 12 1 0 0.787248 4.803776 1.648959 13 1 0 1.906252 3.626558 2.425006 14 6 0 1.720786 0.940785 2.257264 15 1 0 2.381900 1.632031 2.758678 16 1 0 1.985396 -0.092062 2.426162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469307 1.473413 0.000000 4 C 2.875141 2.526660 1.487452 0.000000 5 C 2.438026 2.832434 2.526658 1.473413 0.000000 6 C 1.458187 2.438021 2.875134 2.469305 1.346752 7 H 1.088687 2.133824 3.470605 3.962353 3.393161 8 H 2.129733 1.090035 2.187305 3.498532 3.922388 9 H 3.441601 3.922388 3.498531 2.187306 1.090035 10 H 2.183702 3.393160 3.962351 3.470606 2.133825 11 C 4.218193 3.780431 2.485932 1.343594 2.441667 12 H 4.877838 4.663417 3.486038 2.136972 2.702365 13 H 4.917825 4.218649 2.769627 2.140325 3.451625 14 C 3.674892 2.441671 1.343596 2.485929 3.780429 15 H 4.599591 3.451626 2.140325 2.769619 4.218642 16 H 4.044375 2.702362 2.136969 3.486035 4.663413 6 7 8 9 10 6 C 0.000000 7 H 2.183701 0.000000 8 H 3.441597 2.493247 0.000000 9 H 2.129734 4.305032 5.012281 0.000000 10 H 1.088692 2.457374 4.305032 2.493246 0.000000 11 C 3.674886 5.304640 4.657937 2.637387 4.573018 12 H 4.044376 5.936416 5.612910 2.437934 4.765432 13 H 4.599589 6.001199 4.922342 3.717322 5.559711 14 C 4.218189 4.573021 2.637392 4.657935 5.304639 15 H 4.917816 5.559711 3.717324 4.922335 6.001194 16 H 4.877830 4.765429 2.437932 5.612906 5.936412 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079960 1.800073 0.000000 14 C 2.941036 4.020476 2.697390 0.000000 15 H 2.697387 3.719457 2.077430 1.079958 0.000000 16 H 4.020477 5.099886 3.719463 1.079499 1.800078 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848860 -0.729077 0.004041 2 6 0 0.690586 -1.416202 0.006009 3 6 0 -0.620399 -0.743728 -0.000481 4 6 0 -0.620407 0.743723 0.000478 5 6 0 0.690574 1.416206 -0.006009 6 6 0 1.848851 0.729088 -0.004040 7 1 0 2.816151 -1.228649 0.008267 8 1 0 0.675039 -2.506110 0.011874 9 1 0 0.675020 2.506114 -0.011880 10 1 0 2.816141 1.228670 -0.008268 11 6 0 -1.750450 1.470492 0.007923 12 1 0 -1.762434 2.549923 0.008644 13 1 0 -2.740276 1.038613 0.014063 14 6 0 -1.750442 -1.470502 -0.007920 15 1 0 -2.740267 -1.038626 -0.014086 16 1 0 -1.762412 -2.549934 -0.008621 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179322 2.3558089 1.3601253 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670805060 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904867571E-01 A.U. after 10 cycles NFock= 9 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002916 0.000000972 0.000002721 2 6 -0.000005096 -0.000005076 -0.000002976 3 6 0.000007435 -0.000002561 0.000004201 4 6 0.000002240 0.000005854 0.000002362 5 6 -0.000005303 0.000000970 -0.000004264 6 6 0.000000056 0.000001320 -0.000000629 7 1 0.000000044 0.000000571 -0.000000189 8 1 0.000000178 0.000001682 -0.000000107 9 1 0.000000724 -0.000001398 0.000000464 10 1 0.000001588 -0.000000855 0.000001322 11 6 0.000001637 -0.000007085 0.000001469 12 1 -0.000000349 0.000000387 0.000000027 13 1 -0.000001420 0.000000282 -0.000001392 14 6 -0.000004908 0.000005688 -0.000002490 15 1 -0.000000207 -0.000001046 -0.000000800 16 1 0.000000464 0.000000293 0.000000282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007435 RMS 0.000002837 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006705 RMS 0.000001774 Search for a local minimum. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 DE= -2.81D-08 DEPred=-2.30D-08 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.76D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00002 0.00667 0.01546 0.01725 0.01848 Eigenvalues --- 0.02001 0.02204 0.02254 0.02276 0.02773 Eigenvalues --- 0.02953 0.03181 0.04048 0.15455 0.15922 Eigenvalues --- 0.16000 0.16000 0.16009 0.16010 0.16041 Eigenvalues --- 0.16073 0.21382 0.21940 0.22989 0.24317 Eigenvalues --- 0.24913 0.31952 0.34296 0.34685 0.34921 Eigenvalues --- 0.34970 0.35328 0.35936 0.35946 0.35994 Eigenvalues --- 0.36066 0.37264 0.37717 0.53186 0.55264 Eigenvalues --- 0.57835 0.68735 Eigenvalue 1 is 1.74D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38409 -0.35625 -0.35616 -0.32832 0.25983 D23 D24 D12 D9 D21 1 0.25968 0.23915 0.23884 0.23268 0.23261 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-3.98190458D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.94398 0.33583 -0.13081 -0.20371 0.05471 Iteration 1 RMS(Cart)= 0.00346019 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000473 RMS(Int)= 0.00000737 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05987 0.00000 0.00000 0.00000 0.00000 2.05987 R6 2.81088 0.00000 0.00000 0.00000 0.00000 2.81088 R7 2.53903 -0.00001 0.00000 -0.00001 0.00000 2.53903 R8 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R9 2.53903 0.00000 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 -0.00001 0.00000 2.05987 R12 2.05733 0.00000 0.00000 -0.00001 0.00000 2.05733 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 -0.00001 0.00000 2.04083 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 2.10622 0.00000 0.00000 0.00001 0.00001 2.10622 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04755 0.00000 0.00000 -0.00001 0.00000 2.04754 A4 2.13219 0.00000 0.00003 -0.00001 0.00000 2.13220 A5 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A6 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00004 0.00000 0.00001 2.04476 A8 2.09611 0.00000 -0.00003 0.00001 0.00000 2.09611 A9 2.14232 0.00000 -0.00001 -0.00001 0.00000 2.14232 A10 2.04475 0.00000 0.00004 0.00000 0.00001 2.04476 A11 2.14233 -0.00001 -0.00001 -0.00002 -0.00001 2.14232 A12 2.09611 0.00000 -0.00003 0.00001 0.00000 2.09611 A13 2.13219 0.00000 0.00003 -0.00001 0.00000 2.13220 A14 2.03050 0.00000 -0.00001 0.00000 0.00000 2.03050 A15 2.12049 0.00000 -0.00002 0.00001 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15342 0.00000 0.00000 0.00001 0.00000 2.15342 A24 1.97111 0.00000 0.00000 -0.00001 0.00000 1.97111 D1 0.00055 0.00000 -0.00024 -0.00001 -0.00025 0.00030 D2 3.14143 0.00000 0.00008 -0.00001 0.00007 3.14151 D3 -3.14096 0.00000 -0.00029 0.00000 -0.00029 -3.14125 D4 -0.00008 0.00000 0.00004 0.00000 0.00003 -0.00004 D5 0.00318 0.00000 -0.00144 0.00002 -0.00142 0.00175 D6 -3.13850 0.00000 -0.00140 0.00001 -0.00139 -3.13988 D7 -3.13850 0.00000 -0.00140 0.00002 -0.00139 -3.13988 D8 0.00302 0.00000 -0.00135 0.00000 -0.00135 0.00167 D9 -0.00748 0.00000 0.00340 -0.00003 0.00337 -0.00411 D10 3.13325 0.00000 0.00380 -0.00005 0.00375 3.13700 D11 3.13479 0.00000 0.00309 -0.00003 0.00306 3.13785 D12 -0.00767 0.00000 0.00349 -0.00005 0.00344 -0.00422 D13 0.01056 0.00000 -0.00481 0.00006 -0.00475 0.00581 D14 -3.13014 0.00000 -0.00522 0.00007 -0.00515 -3.13529 D15 -3.13015 0.00000 -0.00522 0.00008 -0.00515 -3.13529 D16 0.01234 0.00000 -0.00564 0.00009 -0.00555 0.00680 D17 -3.14030 0.00000 -0.00060 0.00001 -0.00059 -3.14089 D18 0.00099 0.00000 -0.00046 0.00001 -0.00044 0.00054 D19 0.00038 0.00000 -0.00017 -0.00001 -0.00018 0.00020 D20 -3.14152 0.00000 -0.00003 -0.00001 -0.00004 -3.14155 D21 -0.00748 0.00000 0.00341 -0.00005 0.00336 -0.00411 D22 3.13478 0.00000 0.00310 -0.00003 0.00307 3.13785 D23 3.13324 0.00000 0.00382 -0.00007 0.00375 3.13700 D24 -0.00768 0.00000 0.00350 -0.00005 0.00346 -0.00423 D25 -3.14154 0.00000 -0.00003 0.00000 -0.00003 -3.14157 D26 0.00034 0.00000 -0.00018 0.00002 -0.00015 0.00019 D27 0.00097 0.00000 -0.00046 0.00002 -0.00044 0.00053 D28 -3.14033 0.00000 -0.00060 0.00004 -0.00057 -3.14089 D29 0.00054 0.00000 -0.00026 0.00001 -0.00025 0.00030 D30 -3.14097 0.00000 -0.00031 0.00002 -0.00028 -3.14125 D31 3.14144 0.00000 0.00008 -0.00001 0.00007 3.14150 D32 -0.00007 0.00000 0.00003 0.00000 0.00003 -0.00004 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.009805 0.001800 NO RMS Displacement 0.003460 0.001200 NO Predicted change in Energy=-4.761521D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238133 0.646195 0.097896 2 6 0 -0.177094 0.310510 0.856351 3 6 0 0.677395 1.322580 1.501730 4 6 0 0.325241 2.750443 1.278772 5 6 0 -0.852133 3.029329 0.437960 6 6 0 -1.586264 2.045867 -0.116651 7 1 0 -1.867973 -0.103813 -0.377531 8 1 0 0.095111 -0.731331 1.025605 9 1 0 -1.100240 4.079864 0.286329 10 1 0 -2.455596 2.254909 -0.737786 11 6 0 1.031153 3.764163 1.807262 12 1 0 0.784901 4.803703 1.652240 13 1 0 1.902531 3.626439 2.430194 14 6 0 1.722932 0.940860 2.254317 15 1 0 2.385669 1.632161 2.753506 16 1 0 1.987771 -0.091978 2.422913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469310 1.473414 0.000000 4 C 2.875146 2.526668 1.487452 0.000000 5 C 2.438025 2.832438 2.526668 1.473415 0.000000 6 C 1.458187 2.438023 2.875144 2.469309 1.346752 7 H 1.088688 2.133823 3.470607 3.962361 3.393160 8 H 2.129732 1.090034 2.187304 3.498542 3.922392 9 H 3.441600 3.922392 3.498543 2.187305 1.090034 10 H 2.183699 3.393159 3.962360 3.470607 2.133823 11 C 4.218213 3.780451 2.485924 1.343593 2.441666 12 H 4.877861 4.663438 3.486033 2.136971 2.702362 13 H 4.917849 4.218673 2.769615 2.140324 3.451624 14 C 3.674899 2.441669 1.343595 2.485924 3.780451 15 H 4.599601 3.451624 2.140323 2.769613 4.218671 16 H 4.044386 2.702361 2.136970 3.486032 4.663437 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441598 2.493244 0.000000 9 H 2.129732 4.305030 5.012284 0.000000 10 H 1.088690 2.457367 4.305030 2.493244 0.000000 11 C 3.674896 5.304667 4.657964 2.637375 4.573023 12 H 4.044387 5.936449 5.612939 2.437912 4.765438 13 H 4.599600 6.001233 4.922377 3.717309 5.559718 14 C 4.218211 4.573025 2.637376 4.657964 5.304668 15 H 4.917845 5.559718 3.717310 4.922375 6.001231 16 H 4.877857 4.765437 2.437910 5.612938 5.936447 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079959 1.800072 0.000000 14 C 2.940996 4.020442 2.697318 0.000000 15 H 2.697317 3.719398 2.077281 1.079957 0.000000 16 H 4.020443 5.099855 3.719401 1.079499 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729089 0.002225 2 6 0 0.690592 -1.416214 0.003306 3 6 0 -0.620399 -0.743727 -0.000265 4 6 0 -0.620401 0.743725 0.000261 5 6 0 0.690588 1.416216 -0.003308 6 6 0 1.848863 0.729091 -0.002224 7 1 0 2.816157 -1.228672 0.004557 8 1 0 0.675045 -2.506133 0.006536 9 1 0 0.675041 2.506134 -0.006536 10 1 0 2.816154 1.228678 -0.004552 11 6 0 -1.750463 1.470490 0.004360 12 1 0 -1.762452 2.549921 0.004764 13 1 0 -2.740301 1.038610 0.007741 14 6 0 -1.750462 -1.470493 -0.004359 15 1 0 -2.740298 -1.038613 -0.007745 16 1 0 -1.762445 -2.549925 -0.004747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179687 2.3558045 1.3601112 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6670907088 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904816831E-01 A.U. after 9 cycles NFock= 8 Conv=0.43D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002039 0.000000833 0.000001863 2 6 -0.000003201 -0.000003319 -0.000002518 3 6 0.000003675 -0.000003125 0.000002962 4 6 0.000000879 0.000004518 0.000000607 5 6 -0.000003751 0.000000505 -0.000003073 6 6 0.000000833 0.000000679 0.000000262 7 1 -0.000000100 0.000000409 -0.000000001 8 1 0.000000007 0.000001272 0.000000062 9 1 0.000000528 -0.000001040 0.000000529 10 1 0.000000727 -0.000000542 0.000000545 11 6 0.000001764 -0.000003973 0.000000733 12 1 -0.000000417 0.000000389 0.000000254 13 1 -0.000000840 0.000000299 -0.000000595 14 6 -0.000002244 0.000003746 -0.000001715 15 1 -0.000000184 -0.000000721 -0.000000151 16 1 0.000000285 0.000000070 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004518 RMS 0.000001841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003460 RMS 0.000001074 Search for a local minimum. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 DE= -5.07D-09 DEPred=-4.76D-09 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.45D-02 DXMaxT set to 8.49D-01 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00001 0.00650 0.01556 0.01724 0.01845 Eigenvalues --- 0.01978 0.02206 0.02258 0.02293 0.02772 Eigenvalues --- 0.02953 0.03200 0.04025 0.15512 0.15904 Eigenvalues --- 0.16000 0.16000 0.16010 0.16015 0.16042 Eigenvalues --- 0.16064 0.21608 0.21982 0.23129 0.24308 Eigenvalues --- 0.24884 0.31980 0.34352 0.34685 0.34896 Eigenvalues --- 0.34970 0.35385 0.35936 0.35950 0.35996 Eigenvalues --- 0.36037 0.37374 0.37754 0.53182 0.55258 Eigenvalues --- 0.57945 0.68793 Eigenvalue 1 is 1.43D-05 Eigenvector: D16 D14 D15 D13 D23 1 -0.38415 -0.35633 -0.35600 -0.32819 0.25973 D10 D12 D24 D9 D21 1 0.25962 0.23928 0.23901 0.23258 0.23238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.47769314D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.83092 -0.95672 0.15187 0.03666 -0.06273 Iteration 1 RMS(Cart)= 0.00271365 RMS(Int)= 0.00000302 Iteration 2 RMS(Cart)= 0.00000291 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 R7 2.53903 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 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 2.10622 0.00000 0.00000 0.00000 0.00001 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13220 0.00000 0.00001 0.00000 0.00000 2.13219 A5 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A8 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A9 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14231 A10 2.04476 0.00000 0.00001 0.00000 0.00000 2.04476 A11 2.14232 0.00000 -0.00001 0.00000 -0.00001 2.14231 A12 2.09611 0.00000 -0.00001 0.00000 0.00000 2.09611 A13 2.13220 0.00000 0.00001 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00000 0.00000 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15866 0.00000 0.00000 0.00000 0.00000 2.15866 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97111 0.00000 0.00000 0.00000 -0.00001 1.97110 D1 0.00030 0.00000 -0.00019 0.00000 -0.00019 0.00010 D2 3.14151 0.00000 0.00006 -0.00001 0.00005 3.14155 D3 -3.14125 0.00000 -0.00023 0.00001 -0.00022 -3.14147 D4 -0.00004 0.00000 0.00003 0.00000 0.00002 -0.00002 D5 0.00175 0.00000 -0.00113 0.00001 -0.00112 0.00063 D6 -3.13988 0.00000 -0.00109 0.00000 -0.00109 -3.14098 D7 -3.13988 0.00000 -0.00109 0.00000 -0.00110 -3.14098 D8 0.00167 0.00000 -0.00106 -0.00001 -0.00107 0.00060 D9 -0.00411 0.00000 0.00265 -0.00002 0.00263 -0.00148 D10 3.13700 0.00000 0.00296 -0.00002 0.00294 3.13994 D11 3.13785 0.00000 0.00241 -0.00001 0.00241 3.14025 D12 -0.00422 0.00000 0.00272 -0.00001 0.00271 -0.00152 D13 0.00581 0.00000 -0.00375 0.00003 -0.00372 0.00209 D14 -3.13529 0.00000 -0.00406 0.00002 -0.00404 -3.13933 D15 -3.13529 0.00000 -0.00406 0.00003 -0.00403 -3.13932 D16 0.00680 0.00000 -0.00437 0.00002 -0.00435 0.00244 D17 -3.14089 0.00000 -0.00046 0.00001 -0.00045 -3.14134 D18 0.00054 0.00000 -0.00035 0.00000 -0.00035 0.00019 D19 0.00020 0.00000 -0.00013 0.00001 -0.00013 0.00007 D20 -3.14155 0.00000 -0.00003 0.00000 -0.00003 -3.14158 D21 -0.00411 0.00000 0.00265 -0.00002 0.00263 -0.00148 D22 3.13785 0.00000 0.00241 -0.00001 0.00240 3.14024 D23 3.13700 0.00000 0.00296 -0.00001 0.00295 3.13994 D24 -0.00423 0.00000 0.00271 0.00000 0.00271 -0.00152 D25 -3.14157 0.00000 -0.00003 0.00003 0.00000 -3.14158 D26 0.00019 0.00000 -0.00012 0.00000 -0.00012 0.00006 D27 0.00053 0.00000 -0.00035 0.00001 -0.00034 0.00019 D28 -3.14089 0.00000 -0.00044 -0.00001 -0.00046 -3.14135 D29 0.00030 0.00000 -0.00019 0.00000 -0.00019 0.00011 D30 -3.14125 0.00000 -0.00023 0.00001 -0.00022 -3.14147 D31 3.14150 0.00000 0.00006 0.00000 0.00006 3.14156 D32 -0.00004 0.00000 0.00003 0.00000 0.00003 -0.00002 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.007682 0.001800 NO RMS Displacement 0.002714 0.001200 NO Predicted change in Energy=-1.874138D-09 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) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3157 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1659 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0983 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7457 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.156 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0982 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3392 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0066 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.3822 -DE/DX = 0.0 ! ! A20 A(4,11,13) 123.6821 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9357 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6821 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.3818 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.995 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9805 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9021 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9021 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0954 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2356 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.737 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.7853 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.2421 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3328 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.6388 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6391 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.3894 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -179.9598 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 0.0311 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 0.0113 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -179.9978 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2357 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.7854 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.7367 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -0.2422 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -179.9988 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 0.0108 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 0.0304 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -179.96 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.017 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9804 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9948 -DE/DX = 0.0 ! ! D32 D(9,5,6,10) -0.0026 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.238133 0.646195 0.097896 2 6 0 -0.177094 0.310510 0.856351 3 6 0 0.677395 1.322580 1.501730 4 6 0 0.325241 2.750443 1.278772 5 6 0 -0.852133 3.029329 0.437960 6 6 0 -1.586264 2.045867 -0.116651 7 1 0 -1.867973 -0.103813 -0.377531 8 1 0 0.095111 -0.731331 1.025605 9 1 0 -1.100240 4.079864 0.286329 10 1 0 -2.455596 2.254909 -0.737786 11 6 0 1.031153 3.764163 1.807262 12 1 0 0.784901 4.803703 1.652240 13 1 0 1.902531 3.626439 2.430194 14 6 0 1.722932 0.940860 2.254317 15 1 0 2.385669 1.632161 2.753506 16 1 0 1.987771 -0.091978 2.422913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469310 1.473414 0.000000 4 C 2.875146 2.526668 1.487452 0.000000 5 C 2.438025 2.832438 2.526668 1.473415 0.000000 6 C 1.458187 2.438023 2.875144 2.469309 1.346752 7 H 1.088688 2.133823 3.470607 3.962361 3.393160 8 H 2.129732 1.090034 2.187304 3.498542 3.922392 9 H 3.441600 3.922392 3.498543 2.187305 1.090034 10 H 2.183699 3.393159 3.962360 3.470607 2.133823 11 C 4.218213 3.780451 2.485924 1.343593 2.441666 12 H 4.877861 4.663438 3.486033 2.136971 2.702362 13 H 4.917849 4.218673 2.769615 2.140324 3.451624 14 C 3.674899 2.441669 1.343595 2.485924 3.780451 15 H 4.599601 3.451624 2.140323 2.769613 4.218671 16 H 4.044386 2.702361 2.136970 3.486032 4.663437 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441598 2.493244 0.000000 9 H 2.129732 4.305030 5.012284 0.000000 10 H 1.088690 2.457367 4.305030 2.493244 0.000000 11 C 3.674896 5.304667 4.657964 2.637375 4.573023 12 H 4.044387 5.936449 5.612939 2.437912 4.765438 13 H 4.599600 6.001233 4.922377 3.717309 5.559718 14 C 4.218211 4.573025 2.637376 4.657964 5.304668 15 H 4.917845 5.559718 3.717310 4.922375 6.001231 16 H 4.877857 4.765437 2.437910 5.612938 5.936447 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079959 1.800072 0.000000 14 C 2.940996 4.020442 2.697318 0.000000 15 H 2.697317 3.719398 2.077281 1.079957 0.000000 16 H 4.020443 5.099855 3.719401 1.079499 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729089 0.002225 2 6 0 0.690592 -1.416214 0.003306 3 6 0 -0.620399 -0.743727 -0.000265 4 6 0 -0.620401 0.743725 0.000261 5 6 0 0.690588 1.416216 -0.003308 6 6 0 1.848863 0.729091 -0.002224 7 1 0 2.816157 -1.228672 0.004557 8 1 0 0.675045 -2.506133 0.006536 9 1 0 0.675041 2.506134 -0.006536 10 1 0 2.816154 1.228678 -0.004552 11 6 0 -1.750463 1.470490 0.004360 12 1 0 -1.762452 2.549921 0.004764 13 1 0 -2.740301 1.038610 0.007741 14 6 0 -1.750462 -1.470493 -0.004359 15 1 0 -2.740298 -1.038613 -0.007745 16 1 0 -1.762445 -2.549925 -0.004747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179687 2.3558045 1.3601112 ********************************************************************** 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 -0.83293 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 -0.39491 -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 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 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 -0.83293 1 1 C 1S 0.33427 0.36962 -0.17345 0.28918 0.28444 2 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 3 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 4 1PZ -0.00021 -0.00020 -0.00021 0.00054 -0.00030 5 2 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 6 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 7 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 8 1PZ -0.00037 0.00003 0.00022 0.00029 0.00006 9 3 C 1S 0.39200 -0.30080 -0.30431 -0.14477 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00004 0.00034 0.00012 0.00077 -0.00061 13 4 C 1S 0.39200 -0.30080 0.30430 0.14477 -0.16613 14 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 15 1PY -0.04422 0.01645 0.20405 0.09606 0.06975 16 1PZ -0.00004 -0.00034 0.00012 0.00077 0.00061 17 5 C 1S 0.35014 0.13724 0.37811 -0.28293 -0.21153 18 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 19 1PY -0.11790 -0.05534 -0.00093 0.01403 0.01200 20 1PZ 0.00037 -0.00003 0.00022 0.00029 -0.00006 21 6 C 1S 0.33427 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY -0.04673 -0.06063 0.11961 -0.18980 -0.12393 24 1PZ 0.00021 0.00020 -0.00021 0.00054 0.00030 25 7 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 26 8 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 28 10 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 29 11 C 1S 0.18954 -0.33457 0.30696 0.34884 0.29556 30 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 31 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 32 1PZ -0.00030 0.00034 -0.00035 -0.00005 0.00027 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 34 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 36 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 37 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 38 1PZ 0.00030 -0.00034 -0.00035 -0.00005 -0.00027 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 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 0.09116 0.23902 0.02955 0.02954 -0.18601 2 1PX 0.10723 0.08586 0.35387 0.11230 -0.14405 3 1PY 0.20439 -0.14436 -0.13956 0.30650 0.08102 4 1PZ -0.00050 0.00055 0.00055 -0.00099 -0.00014 5 2 C 1S -0.27468 -0.14275 0.00850 -0.07179 0.17402 6 1PX -0.03762 0.28508 -0.06669 -0.28398 -0.02425 7 1PY 0.20850 0.01812 -0.28320 0.09944 -0.21996 8 1PZ -0.00046 0.00016 0.00068 -0.00093 0.00111 9 3 C 1S 0.22572 -0.19670 0.09983 0.02534 -0.21254 10 1PX -0.03483 -0.16371 -0.13656 0.17010 0.14839 11 1PY 0.30888 0.11170 -0.08513 -0.25906 0.08051 12 1PZ -0.00003 -0.00096 -0.00001 0.00005 0.00138 13 4 C 1S 0.22572 0.19670 0.09983 0.02534 0.21254 14 1PX -0.03483 0.16371 -0.13656 0.17010 -0.14839 15 1PY -0.30888 0.11170 0.08513 0.25906 0.08052 16 1PZ 0.00003 -0.00096 0.00001 -0.00005 0.00138 17 5 C 1S -0.27468 0.14275 0.00850 -0.07179 -0.17402 18 1PX -0.03763 -0.28508 -0.06669 -0.28398 0.02425 19 1PY -0.20850 0.01812 0.28320 -0.09944 -0.21996 20 1PZ 0.00046 0.00016 -0.00068 0.00093 0.00111 21 6 C 1S 0.09116 -0.23902 0.02955 0.02954 0.18601 22 1PX 0.10723 -0.08585 0.35387 0.11230 0.14405 23 1PY -0.20440 -0.14436 0.13956 -0.30650 0.08102 24 1PZ 0.00050 0.00055 -0.00055 0.00100 -0.00014 25 7 H 1S 0.04314 0.19636 0.26435 -0.01025 -0.20805 26 8 H 1S -0.25025 -0.07866 0.18662 -0.09022 0.24463 27 9 H 1S -0.25025 0.07866 0.18662 -0.09022 -0.24463 28 10 H 1S 0.04314 -0.19636 0.26435 -0.01025 0.20805 29 11 C 1S -0.17155 -0.25638 -0.08905 0.03320 -0.03288 30 1PX 0.05834 0.21607 0.26023 0.18567 0.26359 31 1PY -0.17951 -0.06772 -0.09440 0.29040 -0.24924 32 1PZ -0.00024 -0.00098 -0.00110 -0.00029 -0.00061 33 12 H 1S -0.18708 -0.16678 -0.10405 0.19947 -0.19282 34 13 H 1S -0.07727 -0.21247 -0.18369 -0.17962 -0.11030 35 14 C 1S -0.17155 0.25638 -0.08905 0.03320 0.03288 36 1PX 0.05833 -0.21607 0.26023 0.18567 -0.26359 37 1PY 0.17951 -0.06772 0.09440 -0.29040 -0.24924 38 1PZ 0.00024 -0.00098 0.00110 0.00029 -0.00061 39 15 H 1S -0.07727 0.21247 -0.18369 -0.17962 0.11029 40 16 H 1S -0.18708 0.16678 -0.10405 0.19947 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 0.02979 0.05117 -0.06319 -0.00002 0.01585 2 1PX -0.30937 -0.28028 -0.13709 -0.00064 0.01296 3 1PY 0.02599 0.07379 0.01607 0.00110 0.39484 4 1PZ -0.00108 -0.00054 -0.00277 0.35646 -0.00117 5 2 C 1S 0.06601 -0.02590 0.07048 0.00044 0.07025 6 1PX 0.03296 0.20802 0.10469 -0.00058 -0.19901 7 1PY 0.45476 0.05471 -0.10564 0.00151 -0.16508 8 1PZ -0.00192 -0.00041 -0.00233 0.36466 0.00038 9 3 C 1S 0.04423 -0.05556 0.00971 0.00081 -0.06538 10 1PX 0.17411 -0.31506 -0.15115 -0.00129 0.01678 11 1PY 0.01938 -0.23687 0.04274 0.00017 -0.17648 12 1PZ -0.00026 -0.00098 -0.00442 0.41186 0.00039 13 4 C 1S -0.04424 -0.05556 -0.00971 -0.00081 -0.06538 14 1PX -0.17413 -0.31506 0.15115 0.00129 0.01678 15 1PY 0.01939 0.23686 0.04274 0.00016 0.17648 16 1PZ -0.00026 0.00098 -0.00442 0.41186 -0.00036 17 5 C 1S -0.06601 -0.02590 -0.07048 -0.00044 0.07026 18 1PX -0.03296 0.20802 -0.10469 0.00059 -0.19901 19 1PY 0.45477 -0.05473 -0.10563 0.00150 0.16508 20 1PZ -0.00191 0.00041 -0.00233 0.36466 -0.00035 21 6 C 1S -0.02979 0.05117 0.06319 0.00002 0.01585 22 1PX 0.30936 -0.28029 0.13708 0.00064 0.01295 23 1PY 0.02598 -0.07379 0.01607 0.00113 -0.39484 24 1PZ -0.00108 0.00054 -0.00277 0.35646 0.00120 25 7 H 1S -0.19272 -0.18435 -0.13433 -0.00025 -0.12224 26 8 H 1S -0.29602 -0.06034 0.10469 -0.00020 0.16438 27 9 H 1S 0.29602 -0.06035 -0.10469 0.00019 0.16438 28 10 H 1S 0.19271 -0.18436 0.13433 0.00026 -0.12224 29 11 C 1S -0.02313 0.02342 -0.03964 -0.00060 -0.02881 30 1PX 0.14706 0.33691 0.17544 0.00355 -0.13744 31 1PY -0.02949 -0.12030 0.45636 0.00437 -0.29349 32 1PZ -0.00105 -0.00127 -0.00302 0.26508 0.00006 33 12 H 1S -0.02595 -0.08295 0.30746 0.00299 -0.23307 34 13 H 1S -0.09670 -0.18692 -0.24679 -0.00311 0.18452 35 14 C 1S 0.02313 0.02342 0.03964 0.00061 -0.02882 36 1PX -0.14705 0.33692 -0.17544 -0.00354 -0.13743 37 1PY -0.02948 0.12030 0.45637 0.00435 0.29348 38 1PZ -0.00105 0.00127 -0.00303 0.26508 -0.00004 39 15 H 1S 0.09669 -0.18693 0.24679 0.00309 0.18451 40 16 H 1S 0.02594 -0.08295 -0.30746 -0.00297 -0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02577 0.01980 -0.00011 -0.00005 -0.00002 2 1PX -0.29237 -0.06094 -0.00003 0.00011 -0.00014 3 1PY -0.00806 0.28096 0.00146 0.00053 0.00111 4 1PZ 0.00159 0.00027 0.44476 -0.26137 0.32264 5 2 C 1S -0.02342 -0.02986 0.00027 -0.00019 -0.00008 6 1PX 0.34208 0.11533 -0.00077 0.00112 -0.00028 7 1PY -0.04999 -0.29126 0.00080 -0.00295 0.00083 8 1PZ 0.00208 0.00313 0.22557 -0.43018 0.36637 9 3 C 1S -0.06393 0.02316 0.00002 0.00018 -0.00013 10 1PX -0.29205 -0.12197 0.00157 0.00044 0.00051 11 1PY 0.01289 0.37175 0.00012 0.00214 -0.00019 12 1PZ 0.00021 0.00165 -0.36021 -0.34970 -0.23239 13 4 C 1S 0.06393 0.02316 -0.00002 0.00018 -0.00013 14 1PX 0.29204 -0.12197 -0.00157 0.00044 0.00051 15 1PY 0.01288 -0.37175 0.00012 -0.00214 0.00018 16 1PZ 0.00021 -0.00165 -0.36023 0.34967 0.23239 17 5 C 1S 0.02342 -0.02986 -0.00027 -0.00019 -0.00008 18 1PX -0.34208 0.11533 0.00077 0.00111 -0.00028 19 1PY -0.04998 0.29126 0.00080 0.00295 -0.00083 20 1PZ 0.00208 -0.00313 0.22554 0.43020 -0.36637 21 6 C 1S 0.02577 0.01980 0.00011 -0.00005 -0.00002 22 1PX 0.29237 -0.06095 0.00003 0.00011 -0.00014 23 1PY -0.00807 -0.28096 0.00146 -0.00053 -0.00111 24 1PZ 0.00159 -0.00028 0.44474 0.26140 -0.32264 25 7 H 1S -0.23253 -0.14931 0.00016 -0.00070 0.00005 26 8 H 1S 0.02508 0.24152 0.00009 0.00142 0.00020 27 9 H 1S -0.02508 0.24152 -0.00009 0.00142 0.00020 28 10 H 1S 0.23253 -0.14932 -0.00016 -0.00070 0.00005 29 11 C 1S -0.03691 -0.02482 0.00024 -0.00014 0.00025 30 1PX -0.30503 0.02257 -0.00116 0.00107 0.00184 31 1PY -0.06927 0.20296 -0.00041 0.00044 -0.00044 32 1PZ 0.00208 -0.00161 -0.34866 0.35257 0.45571 33 12 H 1S -0.07534 0.16740 -0.00031 0.00051 -0.00013 34 13 H 1S 0.21116 -0.11551 0.00015 -0.00027 -0.00003 35 14 C 1S 0.03691 -0.02482 -0.00024 -0.00014 0.00025 36 1PX 0.30502 0.02256 0.00116 0.00107 0.00184 37 1PY -0.06927 -0.20295 -0.00042 -0.00044 0.00043 38 1PZ 0.00209 0.00161 -0.34863 -0.35260 -0.45571 39 15 H 1S -0.21116 -0.11551 -0.00015 -0.00028 -0.00003 40 16 H 1S 0.07535 0.16739 0.00031 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1S -0.17193 0.11848 0.15499 0.27683 0.20991 18 1PX 0.39284 -0.16418 -0.36035 0.15759 0.21168 19 1PY 0.15108 -0.12358 -0.02857 -0.28534 -0.10621 20 1PZ -0.00033 0.00040 0.00060 0.00103 0.00020 21 6 C 1S 0.00991 0.18148 -0.15367 -0.17692 -0.34073 22 1PX 0.12789 -0.03523 -0.12018 0.35713 0.15427 23 1PY -0.01622 -0.36605 0.37411 -0.11152 -0.03256 24 1PZ -0.00045 0.00118 -0.00113 -0.00022 -0.00001 25 7 H 1S -0.16745 -0.07648 -0.07826 -0.12998 -0.15809 26 8 H 1S -0.00561 -0.03586 0.13242 0.06890 0.06643 27 9 H 1S -0.00560 0.03586 -0.13242 0.06891 -0.06647 28 10 H 1S -0.16745 0.07648 0.07826 -0.12999 0.15803 29 11 C 1S 0.05397 0.06419 0.03831 0.12452 0.16853 30 1PX 0.15191 0.03533 -0.01821 0.07721 0.26126 31 1PY -0.01333 0.01908 -0.05302 -0.17328 -0.14089 32 1PZ 0.00000 0.00002 0.00021 -0.00011 -0.00100 33 12 H 1S -0.05629 -0.11025 0.04015 0.09037 0.00850 34 13 H 1S 0.13984 -0.01124 -0.10520 -0.11194 0.05390 35 14 C 1S 0.05397 -0.06419 -0.03831 0.12452 -0.16855 36 1PX 0.15191 -0.03533 0.01821 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0.14965 0.34665 0.24097 35 14 C 1S 0.10841 -0.09440 -0.08030 -0.02378 -0.01530 36 1PX 0.26000 -0.27727 -0.04064 0.30881 -0.18292 37 1PY 0.15051 -0.15909 -0.31128 -0.23104 0.19499 38 1PZ 0.00072 -0.00114 -0.00029 0.00101 -0.00062 39 15 H 1S 0.08089 -0.11750 0.14965 0.34662 -0.24102 40 16 H 1S 0.05271 -0.06953 -0.24818 -0.19816 0.21131 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 -0.24830 -0.05359 -0.06215 0.18692 -0.04203 2 1PX -0.08764 0.35071 -0.11602 0.01892 0.11730 3 1PY 0.19801 -0.18097 -0.07326 -0.14413 -0.00905 4 1PZ -0.00067 0.00077 0.00014 0.00052 0.00008 5 2 C 1S 0.11377 0.02152 -0.19937 -0.08227 0.10520 6 1PX 0.19609 0.05008 0.02004 -0.17392 0.01005 7 1PY -0.09219 0.33534 0.13873 -0.00874 0.08481 8 1PZ 0.00043 -0.00093 -0.00031 -0.00031 -0.00017 9 3 C 1S 0.09612 -0.03258 -0.08515 -0.14634 0.00817 10 1PX 0.03172 -0.10863 0.09602 0.10368 -0.20770 11 1PY -0.05696 -0.05356 -0.23319 0.14374 -0.06725 12 1PZ 0.00021 -0.00016 0.00021 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15 H 1S 0.84180 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853872 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 0.849264 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 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 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 -0.138147 2 C -0.169428 3 C 0.062111 4 C 0.062112 5 C -0.169429 6 C -0.138147 7 H 0.146128 8 H 0.150736 9 H 0.150736 10 H 0.146128 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366008 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 0.007981 2 C -0.018693 3 C 0.062111 4 C 0.062112 5 C -0.018693 6 C 0.007981 11 C -0.051401 14 C -0.051400 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670907088D+02 E-N=-3.231312090223D+02 KE=-2.480823344724D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009416 -1.000126 3 O -0.986899 -0.982691 4 O -0.899552 -0.888582 5 O -0.832934 -0.832210 6 O -0.764128 -0.752325 7 O -0.716568 -0.712475 8 O -0.625623 -0.604289 9 O -0.602197 -0.556583 10 O -0.589331 -0.589827 11 O -0.524620 -0.505931 12 O -0.520457 -0.476455 13 O -0.503340 -0.506246 14 O -0.489486 -0.472688 15 O -0.483805 -0.468013 16 O -0.445084 -0.422617 17 O -0.423343 -0.419224 18 O -0.396353 -0.399899 19 O -0.394914 -0.395010 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143747 -0.196677 26 V 0.146436 -0.192306 27 V 0.157608 -0.207695 28 V 0.171053 -0.177257 29 V 0.192485 -0.180380 30 V 0.200484 -0.188857 31 V 0.201358 -0.206632 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217471 35 V 0.222265 -0.214186 36 V 0.225200 -0.215835 37 V 0.227154 -0.182118 38 V 0.230282 -0.198172 39 V 0.231217 -0.221340 40 V 0.242843 -0.220054 Total kinetic energy from orbitals=-2.480823344724D+01 1\1\GINC-CX1-140-2-1\FOpt\RPM6\ZDO\C8H8\SCAN-USER-1\22-Oct-2017\0\\# o pt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full \\Title Card Required\\0,1\C,-1.2381325851,0.6461946073,0.0978960983\C ,-0.177093593,0.3105101898,0.8563510311\C,0.6773947647,1.3225804454,1. 5017295719\C,0.3252411508,2.7504426377,1.278771815\C,-0.852132551,3.02 93286384,0.4379600804\C,-1.5862640292,2.0458666664,-0.1166512232\H,-1. 8679726977,-0.1038131281,-0.3775307316\H,0.0951113005,-0.7313307313,1. 0256049754\H,-1.1002401809,4.0798642906,0.2863285108\H,-2.4555959911,2 .2549085459,-0.7377859231\C,1.0311531175,3.7641629121,1.8072623826\H,0 .7849013453,4.8037032033,1.6522404824\H,1.9025305564,3.6264392019,2.43 01942027\C,1.7229321515,0.9408597055,2.254316504\H,2.3856688917,1.6321 6141,2.7535056949\H,1.9877709896,-0.0919777047,2.4229132384\\Version=E S64L-G09RevD.01\State=1-A\HF=0.0872905\RMSD=4.331e-09\RMSF=1.841e-06\D ipole=-0.0752538,-0.0271564,-0.0550505\PG=C01 [X(C8H8)]\\@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 1.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:32:36 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2381325851,0.6461946073,0.0978960983 C,0,-0.177093593,0.3105101898,0.8563510311 C,0,0.6773947647,1.3225804454,1.5017295719 C,0,0.3252411508,2.7504426377,1.278771815 C,0,-0.852132551,3.0293286384,0.4379600804 C,0,-1.5862640292,2.0458666664,-0.1166512232 H,0,-1.8679726977,-0.1038131281,-0.3775307316 H,0,0.0951113005,-0.7313307313,1.0256049754 H,0,-1.1002401809,4.0798642906,0.2863285108 H,0,-2.4555959911,2.2549085459,-0.7377859231 C,0,1.0311531175,3.7641629121,1.8072623826 H,0,0.7849013453,4.8037032033,1.6522404824 H,0,1.9025305564,3.6264392019,2.4301942027 C,0,1.7229321515,0.9408597055,2.254316504 H,0,2.3856688917,1.63216141,2.7535056949 H,0,1.9877709896,-0.0919777047,2.4229132384 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,14) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,9) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,10) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(11,13) 1.08 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.08 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6777 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 122.0067 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 117.3157 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1659 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.495 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.3391 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.156 calculate D2E/DX2 analytically ! ! A8 A(2,3,14) 120.0983 calculate D2E/DX2 analytically ! ! A9 A(4,3,14) 122.7457 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.156 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7459 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0982 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1658 calculate D2E/DX2 analytically ! ! A14 A(4,5,9) 116.3392 calculate D2E/DX2 analytically ! ! A15 A(6,5,9) 121.495 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.6779 calculate D2E/DX2 analytically ! ! A17 A(1,6,10) 117.3155 calculate D2E/DX2 analytically ! ! A18 A(5,6,10) 122.0066 calculate D2E/DX2 analytically ! ! A19 A(4,11,12) 123.3822 calculate D2E/DX2 analytically ! ! A20 A(4,11,13) 123.6821 calculate D2E/DX2 analytically ! ! A21 A(12,11,13) 112.9357 calculate D2E/DX2 analytically ! ! A22 A(3,14,15) 123.6821 calculate D2E/DX2 analytically ! ! A23 A(3,14,16) 123.3818 calculate D2E/DX2 analytically ! ! A24 A(15,14,16) 112.9361 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0169 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 179.995 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -179.9805 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0025 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1003 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,10) -179.9021 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) -179.9021 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,10) 0.0954 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.2356 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,14) 179.737 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,4) 179.7853 calculate D2E/DX2 analytically ! ! D12 D(8,2,3,14) -0.2421 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.3328 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.6388 calculate D2E/DX2 analytically ! ! D15 D(14,3,4,5) -179.6391 calculate D2E/DX2 analytically ! ! D16 D(14,3,4,11) 0.3894 calculate D2E/DX2 analytically ! ! D17 D(2,3,14,15) -179.9598 calculate D2E/DX2 analytically ! ! D18 D(2,3,14,16) 0.0311 calculate D2E/DX2 analytically ! ! D19 D(4,3,14,15) 0.0113 calculate D2E/DX2 analytically ! ! D20 D(4,3,14,16) -179.9978 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.2357 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,9) 179.7854 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.7367 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,9) -0.2422 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -179.9988 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) 0.0108 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,12) 0.0304 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,13) -179.96 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.017 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,10) -179.9804 calculate D2E/DX2 analytically ! ! D31 D(9,5,6,1) 179.9948 calculate D2E/DX2 analytically ! ! D32 D(9,5,6,10) -0.0026 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 -1.238133 0.646195 0.097896 2 6 0 -0.177094 0.310510 0.856351 3 6 0 0.677395 1.322580 1.501730 4 6 0 0.325241 2.750443 1.278772 5 6 0 -0.852133 3.029329 0.437960 6 6 0 -1.586264 2.045867 -0.116651 7 1 0 -1.867973 -0.103813 -0.377531 8 1 0 0.095111 -0.731331 1.025605 9 1 0 -1.100240 4.079864 0.286329 10 1 0 -2.455596 2.254909 -0.737786 11 6 0 1.031153 3.764163 1.807262 12 1 0 0.784901 4.803703 1.652240 13 1 0 1.902531 3.626439 2.430194 14 6 0 1.722932 0.940860 2.254317 15 1 0 2.385669 1.632161 2.753506 16 1 0 1.987771 -0.091978 2.422913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346752 0.000000 3 C 2.469310 1.473414 0.000000 4 C 2.875146 2.526668 1.487452 0.000000 5 C 2.438025 2.832438 2.526668 1.473415 0.000000 6 C 1.458187 2.438023 2.875144 2.469309 1.346752 7 H 1.088688 2.133823 3.470607 3.962361 3.393160 8 H 2.129732 1.090034 2.187304 3.498542 3.922392 9 H 3.441600 3.922392 3.498543 2.187305 1.090034 10 H 2.183699 3.393159 3.962360 3.470607 2.133823 11 C 4.218213 3.780451 2.485924 1.343593 2.441666 12 H 4.877861 4.663438 3.486033 2.136971 2.702362 13 H 4.917849 4.218673 2.769615 2.140324 3.451624 14 C 3.674899 2.441669 1.343595 2.485924 3.780451 15 H 4.599601 3.451624 2.140323 2.769613 4.218671 16 H 4.044386 2.702361 2.136970 3.486032 4.663437 6 7 8 9 10 6 C 0.000000 7 H 2.183699 0.000000 8 H 3.441598 2.493244 0.000000 9 H 2.129732 4.305030 5.012284 0.000000 10 H 1.088690 2.457367 4.305030 2.493244 0.000000 11 C 3.674896 5.304667 4.657964 2.637375 4.573023 12 H 4.044387 5.936449 5.612939 2.437912 4.765438 13 H 4.599600 6.001233 4.922377 3.717309 5.559718 14 C 4.218211 4.573025 2.637376 4.657964 5.304668 15 H 4.917845 5.559718 3.717310 4.922375 6.001231 16 H 4.877857 4.765437 2.437910 5.612938 5.936447 11 12 13 14 15 11 C 0.000000 12 H 1.079498 0.000000 13 H 1.079959 1.800072 0.000000 14 C 2.940996 4.020442 2.697318 0.000000 15 H 2.697317 3.719398 2.077281 1.079957 0.000000 16 H 4.020443 5.099855 3.719401 1.079499 1.800075 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848866 -0.729089 0.002225 2 6 0 0.690592 -1.416214 0.003306 3 6 0 -0.620399 -0.743727 -0.000265 4 6 0 -0.620401 0.743725 0.000261 5 6 0 0.690588 1.416216 -0.003308 6 6 0 1.848863 0.729091 -0.002224 7 1 0 2.816157 -1.228672 0.004557 8 1 0 0.675045 -2.506133 0.006536 9 1 0 0.675041 2.506134 -0.006536 10 1 0 2.816154 1.228678 -0.004552 11 6 0 -1.750463 1.470490 0.004360 12 1 0 -1.762452 2.549921 0.004764 13 1 0 -2.740301 1.038610 0.007741 14 6 0 -1.750462 -1.470493 -0.004359 15 1 0 -2.740298 -1.038613 -0.007745 16 1 0 -1.762445 -2.549925 -0.004747 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179687 2.3558045 1.3601112 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493849976825 -1.377777791306 0.004204843572 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 1.305029109065 -2.676256949897 0.006247054068 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 -1.172385059548 -1.405439565241 -0.000500072971 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 -1.172388826449 1.405436741076 0.000493632294 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.305022930841 2.676259671955 -0.006250756629 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 3.493843797932 1.377782556810 -0.004202749174 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.321764847040 -2.321853914720 0.008611216852 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 1.275651071942 -4.735904812063 0.012351817584 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.275642197071 4.735907319289 -0.012350386689 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 5.321759402183 2.321864936288 -0.008601947657 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 -3.307895170865 2.778823687874 0.008239350415 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 33 - 33 -3.330551918562 4.818653137125 0.009003249868 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 34 - 34 -5.178417525000 1.962689026177 0.014628815376 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 35 - 38 -3.307892978814 -2.778828610673 -0.008237416009 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -5.178412950411 -1.962694318699 -0.014636033748 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 -3.330537798191 -4.818659816986 -0.008970044973 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 186.6670907088 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: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898255. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904816837E-01 A.U. after 2 cycles NFock= 1 Conv=0.69D-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 -0.83293 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 -0.39491 -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 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 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 -0.83293 1 1 C 1S 0.33427 0.36962 -0.17345 0.28918 0.28444 2 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 3 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 4 1PZ -0.00021 -0.00020 -0.00021 0.00054 -0.00030 5 2 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 6 1PX -0.00345 0.17979 0.03911 0.19295 0.15748 7 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 8 1PZ -0.00037 0.00003 0.00022 0.00029 0.00006 9 3 C 1S 0.39200 -0.30080 -0.30431 -0.14477 -0.16613 10 1PX 0.05118 0.18270 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00004 0.00034 0.00012 0.00077 -0.00061 13 4 C 1S 0.39200 -0.30080 0.30430 0.14477 -0.16613 14 1PX 0.05118 0.18270 0.00277 -0.16519 -0.24532 15 1PY -0.04422 0.01645 0.20405 0.09606 0.06975 16 1PZ -0.00004 -0.00034 0.00012 0.00077 0.00061 17 5 C 1S 0.35014 0.13724 0.37811 -0.28293 -0.21153 18 1PX -0.00345 0.17979 -0.03911 -0.19295 0.15748 19 1PY -0.11790 -0.05534 -0.00093 0.01403 0.01200 20 1PZ 0.00037 -0.00003 0.00022 0.00029 -0.00006 21 6 C 1S 0.33427 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02840 -0.08439 0.07219 0.19075 23 1PY -0.04673 -0.06063 0.11961 -0.18980 -0.12393 24 1PZ 0.00021 0.00020 -0.00021 0.00054 0.00030 25 7 H 1S 0.09871 0.14314 -0.06984 0.14223 0.19345 26 8 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 27 9 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 28 10 H 1S 0.09871 0.14314 0.06984 -0.14223 0.19345 29 11 C 1S 0.18954 -0.33457 0.30696 0.34884 0.29556 30 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 31 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 32 1PZ -0.00030 0.00034 -0.00035 -0.00005 0.00027 33 12 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 34 13 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19991 35 14 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 36 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 37 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 38 1PZ 0.00030 -0.00034 -0.00035 -0.00005 -0.00027 39 15 H 1S 0.06830 -0.14965 -0.09082 -0.13843 0.19991 40 16 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 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 0.09116 0.23902 0.02955 0.02954 -0.18601 2 1PX 0.10723 0.08586 0.35387 0.11230 -0.14405 3 1PY 0.20439 -0.14436 -0.13956 0.30650 0.08102 4 1PZ -0.00050 0.00055 0.00055 -0.00099 -0.00014 5 2 C 1S -0.27468 -0.14275 0.00850 -0.07179 0.17402 6 1PX -0.03762 0.28508 -0.06669 -0.28398 -0.02425 7 1PY 0.20850 0.01812 -0.28320 0.09944 -0.21996 8 1PZ -0.00046 0.00016 0.00068 -0.00093 0.00111 9 3 C 1S 0.22572 -0.19670 0.09983 0.02534 -0.21254 10 1PX -0.03483 -0.16371 -0.13656 0.17010 0.14839 11 1PY 0.30888 0.11170 -0.08513 -0.25906 0.08051 12 1PZ -0.00003 -0.00096 -0.00001 0.00005 0.00138 13 4 C 1S 0.22572 0.19670 0.09983 0.02534 0.21254 14 1PX -0.03483 0.16371 -0.13656 0.17010 -0.14839 15 1PY -0.30888 0.11170 0.08513 0.25906 0.08052 16 1PZ 0.00003 -0.00096 0.00001 -0.00005 0.00138 17 5 C 1S -0.27468 0.14275 0.00850 -0.07179 -0.17402 18 1PX -0.03763 -0.28508 -0.06669 -0.28398 0.02425 19 1PY -0.20850 0.01812 0.28320 -0.09944 -0.21996 20 1PZ 0.00046 0.00016 -0.00068 0.00093 0.00111 21 6 C 1S 0.09116 -0.23902 0.02955 0.02954 0.18601 22 1PX 0.10723 -0.08585 0.35387 0.11230 0.14405 23 1PY -0.20440 -0.14436 0.13956 -0.30650 0.08102 24 1PZ 0.00050 0.00055 -0.00055 0.00100 -0.00014 25 7 H 1S 0.04314 0.19636 0.26435 -0.01025 -0.20805 26 8 H 1S -0.25025 -0.07866 0.18662 -0.09022 0.24463 27 9 H 1S -0.25025 0.07866 0.18662 -0.09022 -0.24463 28 10 H 1S 0.04314 -0.19636 0.26435 -0.01025 0.20805 29 11 C 1S -0.17155 -0.25638 -0.08905 0.03320 -0.03288 30 1PX 0.05834 0.21607 0.26023 0.18567 0.26359 31 1PY -0.17951 -0.06772 -0.09440 0.29040 -0.24924 32 1PZ -0.00024 -0.00098 -0.00110 -0.00029 -0.00061 33 12 H 1S -0.18708 -0.16678 -0.10405 0.19947 -0.19282 34 13 H 1S -0.07727 -0.21247 -0.18369 -0.17962 -0.11030 35 14 C 1S -0.17155 0.25638 -0.08905 0.03320 0.03288 36 1PX 0.05833 -0.21607 0.26023 0.18567 -0.26359 37 1PY 0.17951 -0.06772 0.09440 -0.29040 -0.24924 38 1PZ 0.00024 -0.00098 0.00110 0.00029 -0.00061 39 15 H 1S -0.07727 0.21247 -0.18369 -0.17962 0.11029 40 16 H 1S -0.18708 0.16678 -0.10405 0.19947 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 0.02979 0.05117 -0.06319 -0.00002 0.01585 2 1PX -0.30937 -0.28028 -0.13709 -0.00064 0.01296 3 1PY 0.02599 0.07379 0.01607 0.00110 0.39484 4 1PZ -0.00108 -0.00054 -0.00277 0.35646 -0.00117 5 2 C 1S 0.06601 -0.02590 0.07048 0.00044 0.07025 6 1PX 0.03296 0.20802 0.10469 -0.00058 -0.19901 7 1PY 0.45476 0.05471 -0.10564 0.00151 -0.16508 8 1PZ -0.00192 -0.00041 -0.00233 0.36466 0.00038 9 3 C 1S 0.04423 -0.05556 0.00971 0.00081 -0.06538 10 1PX 0.17411 -0.31506 -0.15115 -0.00129 0.01678 11 1PY 0.01938 -0.23687 0.04274 0.00017 -0.17648 12 1PZ -0.00026 -0.00098 -0.00442 0.41186 0.00039 13 4 C 1S -0.04424 -0.05556 -0.00971 -0.00081 -0.06538 14 1PX -0.17413 -0.31506 0.15115 0.00129 0.01678 15 1PY 0.01939 0.23686 0.04274 0.00016 0.17648 16 1PZ -0.00026 0.00098 -0.00442 0.41186 -0.00036 17 5 C 1S -0.06601 -0.02590 -0.07048 -0.00044 0.07026 18 1PX -0.03296 0.20802 -0.10469 0.00059 -0.19901 19 1PY 0.45477 -0.05473 -0.10563 0.00150 0.16508 20 1PZ -0.00191 0.00041 -0.00233 0.36466 -0.00035 21 6 C 1S -0.02979 0.05117 0.06319 0.00002 0.01585 22 1PX 0.30936 -0.28029 0.13708 0.00064 0.01295 23 1PY 0.02598 -0.07379 0.01607 0.00113 -0.39484 24 1PZ -0.00108 0.00054 -0.00277 0.35646 0.00120 25 7 H 1S -0.19272 -0.18435 -0.13433 -0.00025 -0.12224 26 8 H 1S -0.29602 -0.06034 0.10469 -0.00020 0.16438 27 9 H 1S 0.29602 -0.06035 -0.10469 0.00019 0.16438 28 10 H 1S 0.19271 -0.18436 0.13433 0.00026 -0.12224 29 11 C 1S -0.02313 0.02342 -0.03964 -0.00060 -0.02881 30 1PX 0.14706 0.33691 0.17544 0.00355 -0.13744 31 1PY -0.02949 -0.12030 0.45636 0.00437 -0.29349 32 1PZ -0.00105 -0.00127 -0.00302 0.26508 0.00006 33 12 H 1S -0.02595 -0.08295 0.30746 0.00299 -0.23307 34 13 H 1S -0.09670 -0.18692 -0.24679 -0.00311 0.18452 35 14 C 1S 0.02313 0.02342 0.03964 0.00061 -0.02882 36 1PX -0.14705 0.33692 -0.17544 -0.00354 -0.13743 37 1PY -0.02948 0.12030 0.45637 0.00435 0.29348 38 1PZ -0.00105 0.00127 -0.00303 0.26508 -0.00004 39 15 H 1S 0.09669 -0.18693 0.24679 0.00309 0.18451 40 16 H 1S 0.02594 -0.08295 -0.30746 -0.00297 -0.23307 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02577 0.01980 -0.00011 -0.00005 -0.00002 2 1PX -0.29237 -0.06094 -0.00003 0.00011 -0.00014 3 1PY -0.00806 0.28096 0.00146 0.00053 0.00111 4 1PZ 0.00159 0.00027 0.44476 -0.26137 0.32264 5 2 C 1S -0.02342 -0.02986 0.00027 -0.00019 -0.00008 6 1PX 0.34208 0.11533 -0.00077 0.00112 -0.00028 7 1PY -0.04999 -0.29126 0.00080 -0.00295 0.00083 8 1PZ 0.00208 0.00313 0.22557 -0.43018 0.36637 9 3 C 1S -0.06393 0.02316 0.00002 0.00018 -0.00013 10 1PX -0.29205 -0.12197 0.00157 0.00044 0.00051 11 1PY 0.01289 0.37175 0.00012 0.00214 -0.00019 12 1PZ 0.00021 0.00165 -0.36021 -0.34970 -0.23239 13 4 C 1S 0.06393 0.02316 -0.00002 0.00018 -0.00013 14 1PX 0.29204 -0.12197 -0.00157 0.00044 0.00051 15 1PY 0.01288 -0.37175 0.00012 -0.00214 0.00018 16 1PZ 0.00021 -0.00165 -0.36023 0.34967 0.23239 17 5 C 1S 0.02342 -0.02986 -0.00027 -0.00019 -0.00008 18 1PX -0.34208 0.11533 0.00077 0.00111 -0.00028 19 1PY -0.04998 0.29126 0.00080 0.00295 -0.00083 20 1PZ 0.00208 -0.00313 0.22554 0.43020 -0.36637 21 6 C 1S 0.02577 0.01980 0.00011 -0.00005 -0.00002 22 1PX 0.29237 -0.06095 0.00003 0.00011 -0.00014 23 1PY -0.00807 -0.28096 0.00146 -0.00053 -0.00111 24 1PZ 0.00159 -0.00028 0.44474 0.26140 -0.32264 25 7 H 1S -0.23253 -0.14931 0.00016 -0.00070 0.00005 26 8 H 1S 0.02508 0.24152 0.00009 0.00142 0.00020 27 9 H 1S -0.02508 0.24152 -0.00009 0.00142 0.00020 28 10 H 1S 0.23253 -0.14932 -0.00016 -0.00070 0.00005 29 11 C 1S -0.03691 -0.02482 0.00024 -0.00014 0.00025 30 1PX -0.30503 0.02257 -0.00116 0.00107 0.00184 31 1PY -0.06927 0.20296 -0.00041 0.00044 -0.00044 32 1PZ 0.00208 -0.00161 -0.34866 0.35257 0.45571 33 12 H 1S -0.07534 0.16740 -0.00031 0.00051 -0.00013 34 13 H 1S 0.21116 -0.11551 0.00015 -0.00027 -0.00003 35 14 C 1S 0.03691 -0.02482 -0.00024 -0.00014 0.00025 36 1PX 0.30502 0.02256 0.00116 0.00107 0.00184 37 1PY -0.06927 -0.20295 -0.00042 -0.00044 0.00043 38 1PZ 0.00209 0.00161 -0.34863 -0.35260 -0.45571 39 15 H 1S -0.21116 -0.11551 -0.00015 -0.00028 -0.00003 40 16 H 1S 0.07535 0.16739 0.00031 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0.14965 0.34665 0.24097 35 14 C 1S 0.10841 -0.09440 -0.08030 -0.02378 -0.01530 36 1PX 0.26000 -0.27727 -0.04064 0.30881 -0.18292 37 1PY 0.15051 -0.15909 -0.31128 -0.23104 0.19499 38 1PZ 0.00072 -0.00114 -0.00029 0.00101 -0.00062 39 15 H 1S 0.08089 -0.11750 0.14965 0.34662 -0.24102 40 16 H 1S 0.05271 -0.06953 -0.24818 -0.19816 0.21131 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 -0.24830 -0.05359 -0.06215 0.18692 -0.04203 2 1PX -0.08764 0.35071 -0.11602 0.01892 0.11730 3 1PY 0.19801 -0.18097 -0.07326 -0.14413 -0.00905 4 1PZ -0.00067 0.00077 0.00014 0.00052 0.00008 5 2 C 1S 0.11377 0.02152 -0.19937 -0.08227 0.10520 6 1PX 0.19609 0.05008 0.02004 -0.17392 0.01005 7 1PY -0.09219 0.33534 0.13873 -0.00874 0.08481 8 1PZ 0.00043 -0.00093 -0.00031 -0.00031 -0.00017 9 3 C 1S 0.09612 -0.03258 -0.08515 -0.14634 0.00817 10 1PX 0.03172 -0.10863 0.09602 0.10368 -0.20770 11 1PY -0.05696 -0.05356 -0.23319 0.14374 -0.06725 12 1PZ 0.00021 -0.00016 0.00021 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15 H 1S 0.84180 40 16 H 1S 0.84360 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937889 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937888 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853872 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 0.849264 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 4.366009 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.843597 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.841795 0.000000 0.000000 0.000000 14 C 0.000000 4.366008 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 -0.138147 2 C -0.169428 3 C 0.062111 4 C 0.062112 5 C -0.169429 6 C -0.138147 7 H 0.146128 8 H 0.150736 9 H 0.150736 10 H 0.146128 11 C -0.366009 12 H 0.156403 13 H 0.158205 14 C -0.366008 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 0.007981 2 C -0.018693 3 C 0.062111 4 C 0.062112 5 C -0.018693 6 C 0.007981 11 C -0.051401 14 C -0.051400 APT charges: 1 1 C -0.153134 2 C -0.193723 3 C 0.072236 4 C 0.072237 5 C -0.193723 6 C -0.153134 7 H 0.178364 8 H 0.172882 9 H 0.172882 10 H 0.178364 11 C -0.463325 12 H 0.221133 13 H 0.165543 14 C -0.463324 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 0.025230 2 C -0.020841 3 C 0.072236 4 C 0.072237 5 C -0.020841 6 C 0.025229 11 C -0.076649 14 C -0.076648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2468 Y= 0.0000 Z= 0.0000 Tot= 0.2468 N-N= 1.866670907088D+02 E-N=-3.231312090268D+02 KE=-2.480823344614D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086328 -1.081329 2 O -1.009416 -1.000126 3 O -0.986899 -0.982691 4 O -0.899552 -0.888582 5 O -0.832934 -0.832210 6 O -0.764128 -0.752325 7 O -0.716568 -0.712475 8 O -0.625623 -0.604289 9 O -0.602197 -0.556583 10 O -0.589331 -0.589827 11 O -0.524620 -0.505931 12 O -0.520457 -0.476455 13 O -0.503340 -0.506246 14 O -0.489486 -0.472688 15 O -0.483805 -0.468013 16 O -0.445084 -0.422617 17 O -0.423343 -0.419224 18 O -0.396353 -0.399899 19 O -0.394914 -0.395010 20 O -0.315701 -0.337596 21 V -0.025022 -0.291016 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098302 -0.215645 25 V 0.143747 -0.196677 26 V 0.146436 -0.192306 27 V 0.157608 -0.207695 28 V 0.171053 -0.177257 29 V 0.192485 -0.180380 30 V 0.200484 -0.188857 31 V 0.201358 -0.206632 32 V 0.214877 -0.188860 33 V 0.217908 -0.200721 34 V 0.220573 -0.217471 35 V 0.222265 -0.214186 36 V 0.225200 -0.215835 37 V 0.227154 -0.182118 38 V 0.230282 -0.198172 39 V 0.231217 -0.221340 40 V 0.242843 -0.220054 Total kinetic energy from orbitals=-2.480823344614D+01 Exact polarizability: 107.319 0.000 101.901 0.000 0.084 13.024 Approx polarizability: 84.768 0.000 65.482 0.000 0.026 8.423 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 --- -0.7641 -0.1792 -0.0079 0.5155 2.1350 2.2616 Low frequencies --- 5.8905 194.4288 337.1220 Diagonal vibrational polarizability: 2.6946400 2.6605044 10.8004344 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 -- 5.8904 194.4288 337.1220 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8178 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 -0.03 0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 -0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 -0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 -0.03 -0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 -0.02 0.00 0.00 7 1 0.00 0.00 0.24 0.00 0.00 -0.34 -0.03 -0.01 0.00 8 1 0.00 0.00 0.35 0.00 0.00 0.40 -0.02 0.03 0.00 9 1 0.00 0.00 -0.35 0.00 0.00 0.40 -0.02 -0.03 0.00 10 1 0.00 0.00 -0.24 0.00 0.00 -0.34 -0.03 0.01 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 0.09 0.23 0.00 12 1 0.00 0.00 0.25 0.00 0.00 -0.22 0.36 0.24 0.00 13 1 0.00 0.00 0.41 0.00 0.00 -0.28 -0.01 0.49 0.00 14 6 0.00 0.00 -0.23 0.00 0.00 -0.13 0.09 -0.23 0.00 15 1 0.00 0.00 -0.41 0.00 0.00 -0.28 -0.01 -0.49 0.00 16 1 0.00 0.00 -0.25 0.00 0.00 -0.22 0.36 -0.24 0.00 4 5 6 A A A Frequencies -- 386.2990 410.9367 419.8493 Red. masses -- 2.0942 2.2755 2.9207 Frc consts -- 0.1841 0.2264 0.3033 IR Inten -- 0.0000 9.3204 2.1048 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.00 0.00 -0.11 -0.07 0.02 0.00 3 6 0.00 0.00 -0.10 0.00 0.00 0.20 0.02 0.19 0.00 4 6 0.00 0.00 0.10 0.00 0.00 0.20 -0.02 0.19 0.00 5 6 0.00 0.00 0.09 0.00 0.00 -0.11 0.07 0.02 0.00 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 0.58 0.00 0.00 -0.02 -0.04 -0.18 0.00 8 1 0.00 0.00 -0.10 0.01 0.00 -0.45 -0.22 0.02 -0.01 9 1 0.00 0.00 0.10 -0.01 0.00 -0.45 0.22 0.02 -0.01 10 1 0.00 0.00 -0.58 0.00 0.00 -0.02 0.04 -0.18 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.13 0.01 0.00 -0.47 -0.47 -0.05 -0.01 13 1 0.00 0.00 -0.30 0.00 0.01 0.13 -0.06 -0.32 0.00 14 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 15 1 0.00 0.00 0.30 0.00 0.01 0.13 0.06 -0.32 0.00 16 1 0.00 0.00 -0.13 -0.01 0.00 -0.47 0.47 -0.05 -0.01 7 8 9 A A A Frequencies -- 473.5327 553.9548 576.4584 Red. masses -- 4.7283 6.8536 1.0732 Frc consts -- 0.6247 1.2391 0.2101 IR Inten -- 0.4063 0.8628 12.3107 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 -0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 0.02 3 6 0.19 0.01 0.00 -0.17 0.02 0.00 0.00 0.00 -0.05 4 6 -0.19 0.01 0.00 -0.17 -0.02 0.00 0.00 0.00 -0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 -0.01 7 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 0.11 8 1 0.08 -0.11 0.01 0.04 0.33 0.00 0.00 0.00 0.25 9 1 -0.08 -0.11 0.01 0.04 -0.33 0.00 0.00 0.00 0.25 10 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 0.11 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 0.01 12 1 0.13 0.18 0.01 -0.16 0.02 0.01 0.00 0.00 -0.43 13 1 -0.20 0.40 0.00 -0.17 0.03 -0.01 0.00 0.00 0.48 14 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 0.01 15 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 0.48 16 1 -0.13 0.18 0.01 -0.16 -0.02 -0.01 0.00 0.00 -0.43 10 11 12 A A A Frequencies -- 594.9894 707.7357 805.4857 Red. masses -- 1.1189 2.6660 1.2632 Frc consts -- 0.2334 0.7868 0.4829 IR Inten -- 0.0002 0.0002 73.0197 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 8 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 9 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 10 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 13 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 15 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 16 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 13 14 15 A A A Frequencies -- 817.6071 836.6686 895.7824 Red. masses -- 5.9936 3.4510 1.5248 Frc consts -- 2.3606 1.4233 0.7209 IR Inten -- 1.9401 0.7517 0.0002 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 0.00 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 0.34 -0.05 0.02 -0.14 -0.11 0.00 0.00 0.00 0.39 8 1 -0.09 0.21 0.01 -0.26 0.15 0.00 0.00 0.00 0.56 9 1 0.09 0.21 0.01 -0.26 -0.15 0.00 0.00 0.00 -0.56 10 1 -0.34 -0.05 0.02 -0.14 0.11 0.00 0.00 0.00 -0.39 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 13 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 14 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 15 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 16 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 16 17 18 A A A Frequencies -- 951.4917 954.1784 958.9163 Red. masses -- 1.5681 1.5647 1.4495 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9332 2.6766 0.0357 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.08 0.05 0.00 0.08 0.17 0.00 0.00 0.00 -0.42 8 1 0.05 -0.07 0.00 0.11 -0.08 0.00 0.00 0.00 0.54 9 1 0.05 0.07 0.00 -0.11 -0.08 0.00 0.00 0.00 0.54 10 1 0.08 -0.05 0.00 -0.08 0.16 0.00 0.00 0.00 -0.42 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 13 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 14 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 15 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 16 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 19 20 21 A A A Frequencies -- 983.7670 1029.2101 1036.7987 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0012 187.9446 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.01 3 6 0.00 0.00 -0.02 0.00 0.00 0.05 0.00 0.00 0.04 4 6 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 0.00 0.04 5 6 0.00 0.00 -0.10 0.00 0.00 0.01 0.00 0.00 -0.01 6 6 0.00 0.00 0.14 0.00 0.00 -0.01 0.00 0.00 0.01 7 1 0.00 0.00 0.57 0.00 0.00 -0.02 0.00 0.00 -0.01 8 1 0.00 0.00 -0.37 0.00 0.00 0.06 0.00 0.00 0.07 9 1 0.00 0.00 0.37 0.00 0.00 -0.06 0.00 0.00 0.07 10 1 0.00 0.00 -0.57 0.00 0.00 0.02 0.00 0.00 -0.01 11 6 0.00 0.00 0.01 0.00 0.00 0.12 0.00 0.00 -0.12 12 1 0.00 0.00 -0.05 0.00 0.00 -0.49 0.00 0.00 0.49 13 1 0.00 0.00 -0.07 0.00 0.00 -0.49 0.00 0.00 0.49 14 6 0.00 0.00 -0.01 0.00 0.00 -0.12 0.00 0.00 -0.12 15 1 0.00 0.00 0.07 0.00 0.00 0.49 0.00 0.00 0.49 16 1 0.00 0.00 0.05 0.00 0.00 0.49 0.00 0.00 0.49 22 23 24 A A A Frequencies -- 1099.1387 1163.6193 1194.5568 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3479 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 8 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 9 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 10 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 13 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 14 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 15 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 16 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 25 26 27 A A A Frequencies -- 1268.0734 1314.9784 1330.1154 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2217 IR Inten -- 0.0113 7.4002 33.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 8 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 9 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 10 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -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 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 15 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 16 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 28 29 30 A A A Frequencies -- 1354.6468 1378.1338 1414.9295 Red. masses -- 1.5154 1.7720 6.0127 Frc consts -- 1.6385 1.9829 7.0923 IR Inten -- 2.0686 4.0711 23.3443 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 0.08 -0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 -0.07 0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 0.07 0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 -0.08 -0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 -0.03 0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.15 -0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 8 1 -0.20 -0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 9 1 0.20 -0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 10 1 0.15 -0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 11 6 0.04 -0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.34 -0.04 0.00 -0.34 -0.04 0.00 -0.23 -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 6 -0.04 -0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 15 1 0.15 0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 16 1 0.34 -0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 31 32 33 A A A Frequencies -- 1715.7504 1748.5716 1748.6483 Red. masses -- 10.1087 9.7324 9.4674 Frc consts -- 17.5329 17.5323 17.0564 IR Inten -- 0.3036 1.3464 0.8834 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.12 -0.11 0.00 -0.24 -0.14 0.00 2 6 0.40 0.18 0.00 0.08 0.07 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.37 0.31 0.00 0.31 0.17 0.00 4 6 -0.14 0.08 0.00 0.35 -0.30 0.00 -0.33 0.19 0.00 5 6 0.40 -0.18 0.00 0.07 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.10 0.10 0.00 0.25 -0.15 0.00 7 1 -0.22 -0.05 0.00 -0.08 0.01 0.00 -0.04 0.19 0.00 8 1 -0.04 0.16 0.00 0.11 0.08 0.00 0.03 0.10 0.00 9 1 -0.04 -0.16 0.00 0.11 -0.07 0.00 -0.04 0.11 0.00 10 1 -0.22 0.05 0.00 -0.08 0.00 0.00 0.04 0.19 0.00 11 6 0.07 -0.06 0.00 -0.30 0.20 0.00 0.29 -0.17 0.00 12 1 0.01 -0.06 0.00 -0.02 0.19 0.00 -0.03 -0.17 0.00 13 1 0.03 0.01 0.00 -0.17 -0.09 0.00 0.17 0.10 0.00 14 6 0.07 0.06 0.00 -0.32 -0.21 0.00 -0.27 -0.16 0.00 15 1 0.03 -0.01 0.00 -0.18 0.10 0.00 -0.16 0.09 0.00 16 1 0.01 0.06 0.00 -0.02 -0.20 0.00 0.03 -0.16 0.00 34 35 36 A A A Frequencies -- 1766.0052 2726.9584 2727.0292 Red. masses -- 9.7945 1.0956 1.0941 Frc consts -- 17.9977 4.8004 4.7941 IR Inten -- 0.0367 42.9072 37.5769 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.04 -0.20 0.00 0.01 -0.01 0.00 0.03 -0.02 0.00 8 1 0.10 -0.15 0.00 0.00 0.07 0.00 0.00 0.09 0.00 9 1 -0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 0.09 0.00 10 1 -0.04 -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 1 -0.02 -0.12 0.00 -0.04 0.47 0.00 0.04 -0.46 0.00 13 1 0.10 0.04 0.00 0.50 0.18 0.00 -0.48 -0.18 0.00 14 6 -0.19 -0.12 0.00 -0.04 0.05 0.00 -0.04 0.05 0.00 15 1 -0.10 0.04 0.00 0.49 -0.17 0.00 0.49 -0.18 0.00 16 1 0.02 -0.12 0.00 -0.04 -0.46 0.00 -0.04 -0.47 0.00 37 38 39 A A A Frequencies -- 2744.9751 2748.5896 2755.6066 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.5436 39.1311 98.2919 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 8 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 9 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 10 1 -0.40 -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 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 13 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 14 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 16 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 40 41 42 A A A Frequencies -- 2764.4252 2781.9068 2788.6721 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.4195 238.8669 115.2986 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 8 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 9 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 10 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 13 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 14 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 15 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 16 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 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 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83243 766.082751326.90708 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00002 Z 0.00000 0.00002 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): 3.21797 2.35580 1.36011 Zero-point vibrational energy 325781.6 (Joules/Mol) 77.86368 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.47 279.74 485.04 555.80 591.25 (Kelvin) 604.07 681.31 797.02 829.39 856.06 1018.27 1158.91 1176.35 1203.78 1288.83 1368.98 1372.85 1379.66 1415.42 1480.80 1491.72 1581.41 1674.19 1718.70 1824.47 1891.96 1913.74 1949.03 1982.82 2035.77 2468.58 2515.80 2515.91 2540.88 3923.48 3923.58 3949.40 3954.60 3964.70 3977.39 4002.54 4012.27 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090771 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= 0.178061 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.114 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 19.442 Vibration 1 0.593 1.987 9.063 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 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.177205D-41 -41.751524 -96.136436 Total V=0 0.210319D+16 15.322879 35.282232 Vib (Bot) 0.157130D-54 -54.803742 -126.190279 Vib (Bot) 1 0.351789D+02 1.546282 3.560447 Vib (Bot) 2 0.102770D+01 0.011867 0.027324 Vib (Bot) 3 0.551794D+00 -0.258223 -0.594581 Vib (Bot) 4 0.465974D+00 -0.331639 -0.763626 Vib (Bot) 5 0.430232D+00 -0.366297 -0.843430 Vib (Bot) 6 0.418268D+00 -0.378545 -0.871632 Vib (Bot) 7 0.355142D+00 -0.449598 -1.035237 Vib (Bot) 8 0.282218D+00 -0.549415 -1.265074 Vib (Bot) 9 0.265279D+00 -0.576297 -1.326973 Vib (Bot) 10 0.252254D+00 -0.598161 -1.377317 Vib (V=0) 0.186492D+03 2.270660 5.228389 Vib (V=0) 1 0.356825D+02 1.552455 3.574660 Vib (V=0) 2 0.164288D+01 0.215605 0.496449 Vib (V=0) 3 0.124463D+01 0.095041 0.218840 Vib (V=0) 4 0.118347D+01 0.073157 0.168451 Vib (V=0) 5 0.115962D+01 0.064316 0.148093 Vib (V=0) 6 0.115188D+01 0.061407 0.141396 Vib (V=0) 7 0.111329D+01 0.046609 0.107321 Vib (V=0) 8 0.107415D+01 0.031065 0.071529 Vib (V=0) 9 0.106601D+01 0.027763 0.063927 Vib (V=0) 10 0.106003D+01 0.025318 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431821 12.507230 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002039 0.000000833 0.000001863 2 6 -0.000003200 -0.000003318 -0.000002518 3 6 0.000003674 -0.000003126 0.000002961 4 6 0.000000880 0.000004518 0.000000607 5 6 -0.000003752 0.000000505 -0.000003073 6 6 0.000000833 0.000000678 0.000000262 7 1 -0.000000099 0.000000410 -0.000000002 8 1 0.000000007 0.000001272 0.000000062 9 1 0.000000528 -0.000001040 0.000000529 10 1 0.000000727 -0.000000542 0.000000545 11 6 0.000001763 -0.000003973 0.000000734 12 1 -0.000000418 0.000000389 0.000000256 13 1 -0.000000839 0.000000299 -0.000000596 14 6 -0.000002243 0.000003746 -0.000001715 15 1 -0.000000184 -0.000000721 -0.000000151 16 1 0.000000285 0.000000070 0.000000235 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004518 RMS 0.000001841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003460 RMS 0.000001074 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 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37884 Eigenvalues --- 0.38725 0.39902 0.42610 0.66342 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 88.37 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335896 RMS(Int)= 0.00000258 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00000059 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75557 0.00000 0.00000 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05987 0.00000 0.00000 -0.00001 -0.00001 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81089 R7 2.53903 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05987 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04083 0.00000 0.00000 0.00000 0.00000 2.04082 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 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A3 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A4 2.13220 0.00000 0.00000 0.00000 -0.00001 2.13219 A5 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04476 0.00000 0.00000 0.00001 0.00000 2.04476 A8 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04476 0.00000 0.00000 0.00001 0.00001 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A12 2.09611 0.00000 0.00000 0.00001 0.00001 2.09612 A13 2.13220 0.00000 0.00000 0.00000 0.00000 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12049 0.00000 0.00000 0.00001 0.00001 2.12050 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04754 0.00000 0.00000 -0.00001 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A20 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97110 0.00000 0.00000 0.00000 0.00000 1.97110 A22 2.15866 0.00000 0.00000 0.00001 0.00001 2.15867 A23 2.15342 0.00000 0.00000 0.00000 0.00000 2.15342 A24 1.97111 0.00000 0.00000 -0.00001 -0.00001 1.97110 D1 0.00030 0.00000 0.00000 -0.00023 -0.00023 0.00006 D2 3.14151 0.00000 0.00000 0.00007 0.00007 3.14158 D3 -3.14125 0.00000 0.00000 -0.00027 -0.00027 -3.14152 D4 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D5 0.00175 0.00000 0.00000 -0.00139 -0.00139 0.00036 D6 -3.13988 0.00000 0.00000 -0.00135 -0.00135 -3.14124 D7 -3.13988 0.00000 0.00000 -0.00136 -0.00136 -3.14124 D8 0.00167 0.00000 0.00000 -0.00132 -0.00132 0.00034 D9 -0.00411 0.00000 0.00000 0.00326 0.00326 -0.00085 D10 3.13700 0.00000 0.00000 0.00364 0.00364 3.14064 D11 3.13785 0.00000 0.00000 0.00297 0.00297 3.14082 D12 -0.00422 0.00000 0.00000 0.00335 0.00335 -0.00088 D13 0.00581 0.00000 0.00000 -0.00461 -0.00461 0.00120 D14 -3.13529 0.00000 0.00000 -0.00500 -0.00500 -3.14029 D15 -3.13529 0.00000 0.00000 -0.00499 -0.00499 -3.14029 D16 0.00680 0.00000 0.00000 -0.00539 -0.00539 0.00141 D17 -3.14089 0.00000 0.00000 -0.00056 -0.00056 -3.14145 D18 0.00054 0.00000 0.00000 -0.00043 -0.00043 0.00011 D19 0.00020 0.00000 0.00000 -0.00016 -0.00016 0.00004 D20 -3.14155 0.00000 0.00000 -0.00003 -0.00003 -3.14159 D21 -0.00411 0.00000 0.00000 0.00326 0.00326 -0.00085 D22 3.13785 0.00000 0.00000 0.00297 0.00297 3.14082 D23 3.13700 0.00000 0.00000 0.00364 0.00364 3.14064 D24 -0.00423 0.00000 0.00000 0.00335 0.00335 -0.00088 D25 -3.14157 0.00000 0.00000 -0.00001 -0.00001 -3.14159 D26 0.00019 0.00000 0.00000 -0.00015 -0.00015 0.00004 D27 0.00053 0.00000 0.00000 -0.00042 -0.00042 0.00011 D28 -3.14089 0.00000 0.00000 -0.00055 -0.00055 -3.14145 D29 0.00030 0.00000 0.00000 -0.00024 -0.00024 0.00006 D30 -3.14125 0.00000 0.00000 -0.00027 -0.00027 -3.14152 D31 3.14150 0.00000 0.00000 0.00007 0.00007 3.14158 D32 -0.00004 0.00000 0.00000 0.00004 0.00004 -0.00001 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.009501 0.001800 NO RMS Displacement 0.003359 0.001200 NO Predicted change in Energy=-1.821542D-09 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) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,8) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,14) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,9) 1.09 -DE/DX = 0.0 ! ! R12 R(6,10) 1.0887 -DE/DX = 0.0 ! ! R13 R(11,12) 1.0795 -DE/DX = 0.0 ! ! R14 R(11,13) 1.08 -DE/DX = 0.0 ! ! R15 R(14,15) 1.08 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6777 -DE/DX = 0.0 ! ! A2 A(2,1,7) 122.0067 -DE/DX = 0.0 ! ! A3 A(6,1,7) 117.3157 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1659 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.495 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.3391 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.156 -DE/DX = 0.0 ! ! A8 A(2,3,14) 120.0983 -DE/DX = 0.0 ! ! A9 A(4,3,14) 122.7457 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.156 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0982 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1658 -DE/DX = 0.0 ! ! A14 A(4,5,9) 116.3392 -DE/DX = 0.0 ! ! A15 A(6,5,9) 121.495 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.6779 -DE/DX = 0.0 ! ! A17 A(1,6,10) 117.3155 -DE/DX = 0.0 ! ! A18 A(5,6,10) 122.0066 -DE/DX = 0.0 ! ! A19 A(4,11,12) 123.3822 -DE/DX = 0.0 ! ! A20 A(4,11,13) 123.6821 -DE/DX = 0.0 ! ! A21 A(12,11,13) 112.9357 -DE/DX = 0.0 ! ! A22 A(3,14,15) 123.6821 -DE/DX = 0.0 ! ! A23 A(3,14,16) 123.3818 -DE/DX = 0.0 ! ! A24 A(15,14,16) 112.9361 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0169 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 179.995 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -179.9805 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) -0.0025 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1003 -DE/DX = 0.0 ! ! D6 D(2,1,6,10) -179.9021 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) -179.9021 -DE/DX = 0.0 ! ! D8 D(7,1,6,10) 0.0954 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.2356 -DE/DX = 0.0 ! ! D10 D(1,2,3,14) 179.737 -DE/DX = 0.0 ! ! D11 D(8,2,3,4) 179.7853 -DE/DX = 0.0 ! ! D12 D(8,2,3,14) -0.2421 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.3328 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.6388 -DE/DX = 0.0 ! ! D15 D(14,3,4,5) -179.6391 -DE/DX = 0.0 ! ! D16 D(14,3,4,11) 0.3894 -DE/DX = 0.0 ! ! D17 D(2,3,14,15) -179.9598 -DE/DX = 0.0 ! ! D18 D(2,3,14,16) 0.0311 -DE/DX = 0.0 ! ! D19 D(4,3,14,15) 0.0113 -DE/DX = 0.0 ! ! D20 D(4,3,14,16) -179.9978 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.2357 -DE/DX = 0.0 ! ! D22 D(3,4,5,9) 179.7854 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.7367 -DE/DX = 0.0 ! ! D24 D(11,4,5,9) -0.2422 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -179.9988 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) 0.0108 -DE/DX = 0.0 ! ! D27 D(5,4,11,12) 0.0304 -DE/DX = 0.0 ! ! D28 D(5,4,11,13) -179.96 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.017 -DE/DX = 0.0 ! ! D30 D(4,5,6,10) -179.9804 -DE/DX = 0.0 ! ! D31 D(9,5,6,1) 179.9948 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Sun Oct 22 02:32:39 2017.