Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3560. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-Feb-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclo hexadiene AM1 opt.chk Default route: MaxDisk=10GB -------------------------------------------------------------------- # opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=full -------------------------------------------------------------------- 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=700000,71=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=700000,71=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; ---------------------- Cyclohexadiene AM1 Opt ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -4.39654 -0.78471 -0.03261 C -2.86443 -0.88483 0.06168 C -2.21743 0.49533 -0.16517 C -2.85742 1.54915 0.7547 C -4.18858 1.49101 1.00415 C -5.02106 0.31239 0.46127 H -1.1689 0.41775 0.03344 H -2.61495 -1.24448 1.03806 H -2.49113 -1.56261 -0.67735 H -4.96511 -1.58258 -0.46276 H -2.26251 2.33302 1.17485 H -4.66263 2.26801 1.56668 H -6.08994 0.35507 0.48519 H -2.36958 0.80327 -1.17855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5383 estimate D2E/DX2 ! ! R2 R(1,6) 1.3556 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.5411 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.5383 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,14) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3556 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.5417 estimate D2E/DX2 ! ! R13 R(5,12) 1.07 estimate D2E/DX2 ! ! R14 R(6,13) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.2886 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.3553 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.3409 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.5385 estimate D2E/DX2 ! ! A5 A(1,2,8) 108.0614 estimate D2E/DX2 ! ! A6 A(1,2,9) 110.2656 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.722 estimate D2E/DX2 ! ! A8 A(3,2,9) 108.6117 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.6334 estimate D2E/DX2 ! ! A10 A(2,3,4) 110.5385 estimate D2E/DX2 ! ! A11 A(2,3,7) 108.6117 estimate D2E/DX2 ! ! A12 A(2,3,14) 109.722 estimate D2E/DX2 ! ! A13 A(4,3,7) 110.2656 estimate D2E/DX2 ! ! A14 A(4,3,14) 108.0614 estimate D2E/DX2 ! ! A15 A(7,3,14) 109.6334 estimate D2E/DX2 ! ! A16 A(3,4,5) 119.2886 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.3553 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.3409 estimate D2E/DX2 ! ! A19 A(4,5,6) 119.8834 estimate D2E/DX2 ! ! A20 A(4,5,12) 120.0436 estimate D2E/DX2 ! ! A21 A(6,5,12) 120.0688 estimate D2E/DX2 ! ! A22 A(1,6,5) 119.8834 estimate D2E/DX2 ! ! A23 A(1,6,13) 120.0436 estimate D2E/DX2 ! ! A24 A(5,6,13) 120.0688 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -37.3331 estimate D2E/DX2 ! ! D2 D(6,1,2,8) 82.7473 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -157.4415 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 144.0834 estimate D2E/DX2 ! ! D5 D(10,1,2,8) -95.8362 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 23.975 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 4.9542 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -174.2995 estimate D2E/DX2 ! ! D9 D(10,1,6,5) -176.4621 estimate D2E/DX2 ! ! D10 D(10,1,6,13) 4.2843 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 51.5413 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 172.6366 estimate D2E/DX2 ! ! D13 D(1,2,3,14) -67.5379 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -67.5379 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 53.5574 estimate D2E/DX2 ! ! D16 D(8,2,3,14) 173.3829 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 172.6366 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -66.2681 estimate D2E/DX2 ! ! D19 D(9,2,3,14) 53.5574 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -37.3331 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 144.0834 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -157.4415 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 23.975 estimate D2E/DX2 ! ! D24 D(14,3,4,5) 82.7473 estimate D2E/DX2 ! ! D25 D(14,3,4,11) -95.8362 estimate D2E/DX2 ! ! D26 D(3,4,5,6) 4.9542 estimate D2E/DX2 ! ! D27 D(3,4,5,12) -174.2995 estimate D2E/DX2 ! ! D28 D(11,4,5,6) -176.4621 estimate D2E/DX2 ! ! D29 D(11,4,5,12) 4.2843 estimate D2E/DX2 ! ! D30 D(4,5,6,1) 12.8327 estimate D2E/DX2 ! ! D31 D(4,5,6,13) -167.9138 estimate D2E/DX2 ! ! D32 D(12,5,6,1) -167.9138 estimate D2E/DX2 ! ! D33 D(12,5,6,13) 11.3396 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 81 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.396538 -0.784713 -0.032608 2 6 0 -2.864428 -0.884834 0.061683 3 6 0 -2.217435 0.495334 -0.165171 4 6 0 -2.857423 1.549145 0.754705 5 6 0 -4.188577 1.491005 1.004153 6 6 0 -5.021064 0.312386 0.461270 7 1 0 -1.168895 0.417753 0.033440 8 1 0 -2.614948 -1.244476 1.038063 9 1 0 -2.491128 -1.562609 -0.677348 10 1 0 -4.965113 -1.582580 -0.462759 11 1 0 -2.262511 2.333021 1.174845 12 1 0 -4.662632 2.268008 1.566682 13 1 0 -6.089944 0.355071 0.485188 14 1 0 -2.369581 0.803267 -1.178546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538270 0.000000 3 C 2.530727 1.541079 0.000000 4 C 2.904416 2.530727 1.538270 0.000000 5 C 2.509386 2.878581 2.498816 1.355572 0.000000 6 C 1.355572 2.498816 2.878581 2.509386 1.541719 7 H 3.444991 2.138308 1.070000 2.156710 3.348527 8 H 2.128798 1.070000 2.152377 2.818405 3.155997 9 H 2.156710 1.070000 2.138308 3.444991 3.877285 10 H 1.070000 2.274812 3.457748 3.966394 3.493103 11 H 3.966394 3.457748 2.274812 1.070000 2.108994 12 H 3.456536 3.929245 3.481476 2.105908 1.070000 13 H 2.105908 3.481476 3.929245 3.456536 2.274833 14 H 2.818405 2.152377 1.070000 2.128798 2.923338 6 7 8 9 10 6 C 0.000000 7 H 3.877285 0.000000 8 H 2.923338 2.421434 0.000000 9 H 3.348527 2.485025 1.749050 0.000000 10 H 2.108994 4.319585 2.808925 2.483355 0.000000 11 H 3.493103 2.483355 3.597417 4.319585 5.031674 12 H 2.274833 4.240338 4.099999 4.942138 4.363159 13 H 1.070000 4.942138 3.865207 4.240338 2.432764 14 H 3.155997 1.749050 3.027674 2.421434 3.597417 11 12 13 14 11 H 0.000000 12 H 2.432764 0.000000 13 H 4.363159 2.620339 0.000000 14 H 2.808925 3.865207 4.099999 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147156 1.444733 0.100159 2 6 0 -0.260148 0.725296 -1.197064 3 6 0 0.260148 -0.725296 -1.197064 4 6 0 -0.147156 -1.444733 0.100159 5 6 0 -0.147156 -0.756683 1.268134 6 6 0 0.147156 0.756683 1.268134 7 1 0 -0.146287 -1.233871 -2.046218 8 1 0 -1.328568 0.725679 -1.255195 9 1 0 0.146287 1.233871 -2.046218 10 1 0 0.405672 2.482915 0.084431 11 1 0 -0.405672 -2.482915 0.084431 12 1 0 -0.339301 -1.265472 2.189608 13 1 0 0.339301 1.265472 2.189608 14 1 0 1.328568 -0.725679 -1.255195 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0005129 4.9030839 2.6467008 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.278083827807 2.730149173648 0.189273977634 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.491608642535 1.370610559299 -2.262123476540 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.491608642535 -1.370610559299 -2.262123476540 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.278083827807 -2.730149173648 0.189273977634 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.278083811917 -1.429924505182 2.396425277729 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.278083811917 1.429924505182 2.396425277729 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.276443207152 -2.331678194382 -3.866790892872 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -2.510629318965 1.371334840380 -2.371974045047 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 0.276443207152 2.331678194382 -3.866790892872 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.766608669018 4.692028929522 0.159550880916 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -0.766608669018 -4.692028929522 0.159550880916 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -0.641186121441 -2.391395208532 4.137758929120 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.641186121441 2.391395208532 4.137758929120 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.510629318965 -1.371334840380 -2.371974045047 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.3698807792 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 15 Cut=1.00D-07 Err=3.15D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.510118500270E-01 A.U. after 12 cycles NFock= 11 Conv=0.21D-08 -V/T= 1.0025 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 Alpha occ. eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 Alpha occ. eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 Alpha occ. eigenvalues -- -0.33079 Alpha virt. eigenvalues -- 0.01950 0.07618 0.13933 0.14171 0.14926 Alpha virt. eigenvalues -- 0.15465 0.16638 0.16966 0.17764 0.18476 Alpha virt. eigenvalues -- 0.18540 0.19123 0.19860 0.21090 0.21165 Alpha virt. eigenvalues -- 0.22319 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.40005 -1.15301 -1.14399 -0.88556 -0.81943 1 1 C 1S 0.37292 0.49067 0.09234 -0.01481 0.39433 2 1PX -0.01891 -0.01066 0.01976 -0.06760 0.02218 3 1PY -0.10377 -0.02302 -0.01499 0.00256 0.13430 4 1PZ 0.00794 0.04371 0.20360 -0.27605 -0.02595 5 2 C 1S 0.38788 0.22509 -0.41843 0.40777 -0.13808 6 1PX 0.03590 0.01065 -0.02470 -0.06868 0.01304 7 1PY -0.05130 0.11814 0.08313 0.17216 0.14933 8 1PZ 0.07319 0.07520 0.06240 -0.02061 0.15743 9 3 C 1S 0.38788 -0.22509 -0.41843 -0.40777 -0.13808 10 1PX -0.03590 0.01065 0.02470 -0.06868 -0.01304 11 1PY 0.05130 0.11814 -0.08313 0.17216 -0.14933 12 1PZ 0.07319 -0.07520 0.06240 0.02061 0.15743 13 4 C 1S 0.37292 -0.49067 0.09234 0.01481 0.39433 14 1PX 0.01891 -0.01066 -0.01976 -0.06760 -0.02218 15 1PY 0.10377 -0.02302 0.01499 0.00256 -0.13430 16 1PZ 0.00794 -0.04371 0.20360 0.27605 -0.02595 17 5 C 1S 0.35190 -0.29673 0.42261 0.28596 -0.25176 18 1PX 0.01434 0.01083 0.01160 -0.04236 -0.02691 19 1PY 0.02997 0.15852 0.05070 -0.14323 -0.22890 20 1PZ -0.10248 0.10707 0.00169 0.00075 -0.21145 21 6 C 1S 0.35190 0.29673 0.42261 -0.28596 -0.25176 22 1PX -0.01434 0.01083 -0.01160 -0.04236 0.02691 23 1PY -0.02997 0.15852 -0.05070 -0.14323 0.22890 24 1PZ -0.10248 -0.10707 0.00169 -0.00075 -0.21145 25 7 H 1S 0.12412 -0.09072 -0.17640 -0.21055 -0.08648 26 8 H 1S 0.13739 0.08159 -0.15519 0.20924 -0.07015 27 9 H 1S 0.12412 0.09072 -0.17640 0.21055 -0.08648 28 10 H 1S 0.10457 0.18528 0.03070 -0.00873 0.24909 29 11 H 1S 0.10457 -0.18528 0.03070 0.00873 0.24909 30 12 H 1S 0.09671 -0.11103 0.15956 0.16024 -0.15270 31 13 H 1S 0.09671 0.11103 0.15956 -0.16024 -0.15270 32 14 H 1S 0.13739 -0.08159 -0.15519 -0.20924 -0.07015 6 7 8 9 10 O O O O O Eigenvalues -- -0.65536 -0.63461 -0.55665 -0.53183 -0.51945 1 1 C 1S 0.24551 0.01317 -0.10897 -0.03355 -0.03466 2 1PX 0.09218 0.07182 0.15113 0.10780 0.08206 3 1PY 0.15069 0.33690 -0.03153 -0.07115 0.45359 4 1PZ -0.13764 0.02859 -0.09563 0.38789 -0.01754 5 2 C 1S -0.17126 0.01836 0.07160 0.00552 -0.03249 6 1PX 0.26145 -0.01205 0.37230 0.07043 -0.15875 7 1PY 0.03216 0.11231 0.15501 -0.31016 -0.04129 8 1PZ 0.11020 -0.26846 -0.17440 -0.24346 -0.14462 9 3 C 1S 0.17126 0.01836 -0.07160 0.00552 0.03249 10 1PX 0.26145 0.01205 0.37230 -0.07043 -0.15875 11 1PY 0.03216 -0.11231 0.15501 0.31016 -0.04129 12 1PZ -0.11020 -0.26846 0.17440 -0.24346 0.14462 13 4 C 1S -0.24551 0.01317 0.10897 -0.03355 0.03466 14 1PX 0.09218 -0.07182 0.15113 -0.10780 0.08206 15 1PY 0.15069 -0.33690 -0.03153 0.07115 0.45359 16 1PZ 0.13764 0.02859 0.09563 0.38789 0.01754 17 5 C 1S 0.25459 0.02871 -0.09874 -0.00799 0.04831 18 1PX 0.00109 -0.05843 0.15514 -0.07295 0.05030 19 1PY -0.10330 -0.20048 0.00890 -0.31025 0.01987 20 1PZ 0.14061 0.30179 -0.17492 -0.24010 -0.26689 21 6 C 1S -0.25459 0.02871 0.09874 -0.00799 -0.04831 22 1PX 0.00109 0.05843 0.15514 0.07295 0.05030 23 1PY -0.10330 0.20048 0.00890 0.31025 0.01987 24 1PZ -0.14061 0.30179 0.17492 -0.24010 0.26689 25 7 H 1S 0.06201 0.19284 -0.30848 0.05897 -0.01197 26 8 H 1S -0.26042 0.03019 -0.23855 -0.04255 0.11598 27 9 H 1S -0.06201 0.19284 0.30848 0.05897 0.01197 28 10 H 1S 0.23594 0.23518 -0.05596 -0.06522 0.34474 29 11 H 1S -0.23594 0.23518 0.05596 -0.06522 -0.34474 30 12 H 1S 0.23691 0.25744 -0.19308 -0.04941 -0.16793 31 13 H 1S -0.23691 0.25744 0.19308 -0.04941 0.16793 32 14 H 1S 0.26042 0.03019 0.23855 -0.04255 -0.11598 11 12 13 14 15 O O O O O Eigenvalues -- -0.49025 -0.47547 -0.43401 -0.41608 -0.40808 1 1 C 1S 0.00170 0.03489 0.02633 0.01928 0.02593 2 1PX 0.01080 0.19250 -0.17682 -0.07407 0.34823 3 1PY 0.01474 0.02938 -0.03892 -0.28622 -0.12529 4 1PZ 0.07458 -0.14798 -0.34229 -0.07403 -0.11346 5 2 C 1S -0.06800 0.00934 0.00146 0.00539 0.02708 6 1PX -0.01777 0.45318 0.05073 0.15928 -0.11259 7 1PY 0.33153 -0.16827 0.04307 0.33408 -0.04792 8 1PZ -0.31063 -0.00700 0.35965 0.05124 0.12343 9 3 C 1S -0.06800 0.00934 -0.00146 0.00539 -0.02708 10 1PX 0.01777 -0.45318 0.05073 -0.15928 -0.11259 11 1PY -0.33153 0.16827 0.04307 -0.33408 -0.04792 12 1PZ -0.31063 -0.00700 -0.35965 0.05124 -0.12343 13 4 C 1S 0.00170 0.03489 -0.02633 0.01928 -0.02593 14 1PX -0.01080 -0.19250 -0.17682 0.07407 0.34823 15 1PY -0.01474 -0.02938 -0.03892 0.28622 -0.12529 16 1PZ 0.07458 -0.14798 0.34229 -0.07403 0.11346 17 5 C 1S 0.05800 0.00356 -0.02140 -0.01832 0.00197 18 1PX 0.06820 -0.06118 -0.08787 -0.06011 0.51734 19 1PY 0.26014 0.18180 -0.00243 -0.31220 -0.11365 20 1PZ -0.23563 0.04508 -0.29470 0.03020 0.02582 21 6 C 1S 0.05800 0.00356 0.02140 -0.01832 -0.00197 22 1PX -0.06820 0.06118 -0.08787 0.06011 0.51734 23 1PY -0.26014 -0.18180 -0.00243 0.31220 -0.11365 24 1PZ -0.23563 0.04508 0.29470 0.03020 -0.02582 25 7 H 1S 0.30193 0.09026 0.23297 0.18316 0.15117 26 8 H 1S -0.00936 -0.38582 -0.06079 -0.15776 0.11767 27 9 H 1S 0.30193 0.09026 -0.23297 0.18316 -0.15117 28 10 H 1S 0.01391 0.09338 -0.04542 -0.28115 -0.01697 29 11 H 1S 0.01391 0.09338 0.04542 -0.28115 0.01697 30 12 H 1S -0.24517 -0.02407 -0.24600 0.16523 -0.01836 31 13 H 1S -0.24517 -0.02407 0.24600 0.16523 0.01836 32 14 H 1S -0.00936 -0.38582 0.06079 -0.15776 -0.11767 16 17 18 19 20 O V V V V Eigenvalues -- -0.33079 0.01950 0.07618 0.13933 0.14171 1 1 C 1S -0.01061 -0.00701 0.01949 0.05109 -0.24359 2 1PX 0.49289 0.52023 0.40961 0.09343 0.08830 3 1PY -0.12434 -0.12721 -0.11120 0.21636 0.09961 4 1PZ -0.07975 -0.08842 -0.05664 0.13249 0.30137 5 2 C 1S -0.01949 0.03094 -0.02968 -0.01414 0.10951 6 1PX -0.12477 0.02564 0.01798 0.06986 0.05595 7 1PY 0.09367 -0.06935 0.02480 0.30760 0.12349 8 1PZ 0.01976 -0.01028 -0.01827 0.06508 0.42584 9 3 C 1S -0.01949 -0.03094 -0.02968 0.01414 0.10951 10 1PX 0.12477 0.02564 -0.01798 0.06986 -0.05595 11 1PY -0.09367 -0.06935 -0.02480 0.30760 -0.12349 12 1PZ 0.01976 0.01028 -0.01827 -0.06508 0.42584 13 4 C 1S -0.01061 0.00701 0.01949 -0.05109 -0.24359 14 1PX -0.49289 0.52023 -0.40961 0.09343 -0.08830 15 1PY 0.12434 -0.12721 0.11120 0.21636 -0.09961 16 1PZ -0.07975 0.08842 -0.05664 -0.13249 0.30137 17 5 C 1S 0.00011 -0.00153 -0.00518 0.22505 0.08918 18 1PX -0.42298 -0.42158 0.53694 0.06252 -0.00941 19 1PY 0.05956 0.07094 -0.10571 0.38934 -0.06516 20 1PZ -0.03455 -0.04475 0.06887 -0.00864 0.10466 21 6 C 1S 0.00011 0.00153 -0.00518 -0.22505 0.08918 22 1PX 0.42298 -0.42158 -0.53694 0.06252 0.00941 23 1PY -0.05956 0.07094 0.10571 0.38934 0.06516 24 1PZ -0.03455 0.04475 0.06887 0.00864 0.10466 25 7 H 1S -0.04097 0.05737 -0.02833 0.12235 0.18733 26 8 H 1S 0.15391 0.09869 0.09395 0.09557 -0.00990 27 9 H 1S -0.04097 -0.05737 -0.02833 -0.12235 0.18733 28 10 H 1S -0.01544 0.02077 -0.01025 -0.30003 0.11505 29 11 H 1S -0.01544 -0.02077 -0.01025 0.30003 0.11505 30 12 H 1S 0.02753 -0.02350 -0.01141 -0.00469 -0.22078 31 13 H 1S 0.02753 0.02350 -0.01141 0.00469 -0.22078 32 14 H 1S 0.15391 -0.09869 0.09395 -0.09557 -0.00990 21 22 23 24 25 V V V V V Eigenvalues -- 0.14926 0.15465 0.16638 0.16966 0.17764 1 1 C 1S 0.28785 0.04962 -0.18297 0.12648 0.28254 2 1PX -0.00945 0.05026 -0.02782 -0.10166 0.01057 3 1PY -0.08462 0.02310 -0.22531 -0.01494 -0.02714 4 1PZ -0.11464 -0.19120 -0.02670 -0.08906 0.07760 5 2 C 1S -0.14552 -0.25683 -0.06737 -0.21155 -0.23809 6 1PX -0.22879 -0.28519 -0.15297 0.32798 -0.14091 7 1PY -0.20521 0.43611 -0.07236 -0.01362 -0.22855 8 1PZ -0.14329 -0.15989 0.10928 -0.23439 0.12436 9 3 C 1S 0.14552 0.25683 -0.06737 0.21155 -0.23809 10 1PX -0.22879 -0.28519 0.15297 0.32798 0.14091 11 1PY -0.20521 0.43611 0.07236 -0.01362 0.22855 12 1PZ 0.14329 0.15989 0.10928 0.23439 0.12436 13 4 C 1S -0.28785 -0.04962 -0.18297 -0.12648 0.28254 14 1PX -0.00945 0.05026 0.02782 -0.10166 -0.01057 15 1PY -0.08462 0.02310 0.22531 -0.01494 0.02714 16 1PZ 0.11464 0.19120 -0.02670 0.08906 0.07760 17 5 C 1S 0.29252 -0.21092 -0.13313 0.00076 -0.13214 18 1PX -0.00048 -0.06377 0.06761 -0.00334 -0.00749 19 1PY 0.05435 -0.15847 0.06774 -0.16836 0.11917 20 1PZ 0.04085 0.02274 -0.22880 0.04780 0.21597 21 6 C 1S -0.29252 0.21092 -0.13313 -0.00076 -0.13214 22 1PX -0.00048 -0.06377 -0.06761 -0.00334 0.00749 23 1PY 0.05435 -0.15847 -0.06774 -0.16836 -0.11917 24 1PZ -0.04085 -0.02274 -0.22880 -0.04780 0.21597 25 7 H 1S -0.20166 0.01632 0.21415 0.11175 0.38728 26 8 H 1S -0.12558 -0.08256 -0.08106 0.44459 0.05107 27 9 H 1S 0.20166 -0.01632 0.21415 -0.11175 0.38728 28 10 H 1S -0.18257 -0.08422 0.35365 -0.06972 -0.19449 29 11 H 1S 0.18257 0.08422 0.35365 0.06972 -0.19449 30 12 H 1S -0.28394 0.08070 0.33529 -0.11143 -0.01649 31 13 H 1S 0.28394 -0.08070 0.33529 0.11143 -0.01649 32 14 H 1S 0.12558 0.08256 -0.08106 -0.44459 0.05107 26 27 28 29 30 V V V V V Eigenvalues -- 0.18476 0.18540 0.19123 0.19860 0.21090 1 1 C 1S -0.04090 0.13775 -0.03669 0.00595 -0.17051 2 1PX -0.04431 -0.00830 -0.00349 0.13875 -0.09155 3 1PY -0.07292 0.19405 0.21038 0.34531 -0.18280 4 1PZ -0.01659 -0.22261 0.05424 -0.00576 -0.30861 5 2 C 1S 0.26645 0.12448 -0.12417 0.17224 -0.15944 6 1PX -0.00268 0.02010 0.36826 -0.24882 -0.01199 7 1PY 0.07588 -0.28310 0.03211 0.01548 -0.01263 8 1PZ -0.33772 -0.19844 0.11243 0.10293 -0.07819 9 3 C 1S -0.26645 -0.12448 -0.12417 0.17224 0.15944 10 1PX -0.00268 0.02010 -0.36826 0.24882 -0.01199 11 1PY 0.07588 -0.28310 -0.03211 -0.01548 -0.01263 12 1PZ 0.33772 0.19844 0.11243 0.10293 0.07819 13 4 C 1S 0.04090 -0.13775 -0.03669 0.00595 0.17051 14 1PX -0.04431 -0.00830 0.00349 -0.13875 -0.09155 15 1PY -0.07292 0.19405 -0.21038 -0.34531 -0.18280 16 1PZ 0.01659 0.22261 0.05424 -0.00576 0.30861 17 5 C 1S 0.09254 -0.20995 -0.07871 -0.00807 -0.01039 18 1PX -0.00388 0.03787 0.02046 0.07280 0.08357 19 1PY 0.00963 0.11164 0.09293 0.04225 0.45107 20 1PZ 0.16231 -0.14294 -0.21881 -0.22210 0.11826 21 6 C 1S -0.09254 0.20995 -0.07871 -0.00807 0.01039 22 1PX -0.00388 0.03787 -0.02046 -0.07280 0.08357 23 1PY 0.00963 0.11164 -0.09293 -0.04225 0.45107 24 1PZ -0.16231 0.14294 -0.21881 -0.22210 -0.11826 25 7 H 1S 0.42427 0.10616 0.03104 0.01929 -0.05845 26 8 H 1S -0.20274 -0.07995 0.37678 -0.29287 0.08494 27 9 H 1S -0.42427 -0.10616 0.03104 0.01929 0.05845 28 10 H 1S 0.09844 -0.25956 -0.13562 -0.28915 0.24254 29 11 H 1S -0.09844 0.25956 -0.13562 -0.28915 -0.24254 30 12 H 1S -0.18479 0.30803 0.24957 0.18111 0.08975 31 13 H 1S 0.18479 -0.30803 0.24957 0.18111 -0.08975 32 14 H 1S 0.20274 0.07995 0.37678 -0.29287 -0.08494 31 32 V V Eigenvalues -- 0.21165 0.22319 1 1 C 1S 0.13962 -0.17496 2 1PX 0.02561 0.04449 3 1PY -0.12905 0.32482 4 1PZ 0.40435 -0.18809 5 2 C 1S 0.17530 0.04303 6 1PX 0.04435 0.02040 7 1PY 0.16166 -0.08662 8 1PZ -0.05242 0.14473 9 3 C 1S 0.17530 -0.04303 10 1PX -0.04435 0.02040 11 1PY -0.16166 -0.08662 12 1PZ -0.05242 -0.14473 13 4 C 1S 0.13962 0.17496 14 1PX -0.02561 0.04449 15 1PY 0.12905 0.32482 16 1PZ 0.40435 0.18809 17 5 C 1S -0.28313 -0.13916 18 1PX 0.02329 -0.04452 19 1PY 0.24762 -0.03527 20 1PZ 0.15653 0.46055 21 6 C 1S -0.28313 0.13916 22 1PX -0.02329 -0.04452 23 1PY -0.24762 -0.03527 24 1PZ 0.15653 -0.46055 25 7 H 1S -0.19423 -0.06920 26 8 H 1S -0.07771 -0.00342 27 9 H 1S -0.19423 0.06920 28 10 H 1S 0.00906 -0.11823 29 11 H 1S 0.00906 0.11823 30 12 H 1S 0.16660 -0.20573 31 13 H 1S 0.16660 0.20573 32 14 H 1S -0.07771 0.00342 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.24358 2 1PX 0.00877 0.99780 3 1PY 0.05131 -0.00685 0.98650 4 1PZ -0.03182 -0.00742 0.00535 0.93862 5 2 C 1S 0.21713 -0.10823 -0.19394 -0.34032 1.20655 6 1PX 0.13537 0.08659 -0.12067 -0.20461 -0.02036 7 1PY 0.21438 -0.08207 -0.08002 -0.31444 0.00679 8 1PZ 0.40143 -0.17806 -0.31431 -0.48900 -0.03811 9 3 C 1S -0.00857 0.00546 0.00762 0.01568 0.19380 10 1PX -0.00024 0.00818 -0.00988 -0.01127 -0.14580 11 1PY -0.02341 0.02528 0.01313 0.03367 0.40318 12 1PZ -0.00234 0.01429 -0.01534 0.00735 0.01897 13 4 C 1S -0.01918 -0.00508 0.01491 0.00491 -0.00857 14 1PX 0.00508 -0.21666 0.04556 0.04993 -0.00546 15 1PY -0.01491 0.04556 0.00228 -0.00478 -0.00762 16 1PZ 0.00491 -0.04993 0.00478 -0.00757 0.01568 17 5 C 1S -0.01453 0.00170 0.02262 -0.02604 -0.02301 18 1PX -0.00508 -0.00332 0.01114 -0.01358 0.02798 19 1PY -0.03326 0.00020 0.02906 -0.05100 -0.02067 20 1PZ 0.00195 0.00894 0.01177 0.00253 0.01396 21 6 C 1S 0.30049 -0.00155 -0.26355 0.41898 -0.01339 22 1PX -0.00027 0.90776 -0.18580 -0.11571 0.00536 23 1PY 0.23275 -0.15100 -0.01513 0.34385 -0.01182 24 1PZ -0.43112 -0.08917 0.36611 -0.41537 0.02698 25 7 H 1S 0.04399 -0.03181 -0.02824 -0.05400 -0.02861 26 8 H 1S -0.02132 -0.02058 0.02711 0.04272 0.50390 27 9 H 1S -0.02765 0.02914 0.02302 0.03228 0.50804 28 10 H 1S 0.56969 0.17534 0.76929 -0.02776 -0.04401 29 11 H 1S 0.00378 0.00606 -0.00389 -0.00701 0.02798 30 12 H 1S 0.03697 0.02296 -0.03454 0.04452 0.00728 31 13 H 1S -0.04789 -0.00237 0.04364 -0.05949 0.04508 32 14 H 1S -0.00702 0.03472 -0.00155 0.00317 -0.01824 6 7 8 9 10 6 1PX 1.01209 7 1PY 0.00783 0.94755 8 1PZ -0.01865 -0.03028 0.95813 9 3 C 1S 0.14580 -0.40318 0.01897 1.20655 10 1PX -0.00310 0.27092 -0.00773 0.02036 1.01209 11 1PY 0.27092 -0.64949 0.01985 -0.00679 0.00783 12 1PZ 0.00773 -0.01985 0.10161 -0.03811 0.01865 13 4 C 1S 0.00024 0.02341 -0.00234 0.21713 -0.13537 14 1PX 0.00818 0.02528 -0.01429 0.10823 0.08659 15 1PY -0.00988 0.01313 0.01534 0.19394 -0.12067 16 1PZ 0.01127 -0.03367 0.00735 -0.34032 0.20461 17 5 C 1S -0.01264 0.00351 -0.01924 -0.01339 0.00474 18 1PX 0.00017 -0.05421 -0.00296 -0.00536 -0.03865 19 1PY -0.00928 -0.00843 -0.02813 0.01182 -0.00132 20 1PZ 0.00790 -0.01878 0.00066 0.02698 -0.01895 21 6 C 1S -0.00474 -0.01269 -0.02975 -0.02301 0.01264 22 1PX -0.03865 0.00388 0.00189 -0.02798 0.00017 23 1PY -0.00132 -0.00498 -0.03523 0.02067 -0.00928 24 1PZ 0.01895 0.03212 0.04133 0.01396 -0.00790 25 7 H 1S -0.01821 0.04435 -0.01037 0.50804 -0.33556 26 8 H 1S -0.83933 -0.00608 -0.03448 -0.01824 0.01875 27 9 H 1S 0.33556 0.40238 -0.65967 -0.02861 0.01821 28 10 H 1S -0.02733 -0.04306 -0.07315 0.02798 -0.01946 29 11 H 1S 0.01946 -0.05874 0.00052 -0.04401 0.02733 30 12 H 1S 0.00281 -0.00067 0.00585 0.04508 -0.02635 31 13 H 1S 0.02635 0.04182 0.07915 0.00728 -0.00281 32 14 H 1S -0.01875 0.04486 0.00306 0.50390 0.83933 11 12 13 14 15 11 1PY 0.94755 12 1PZ 0.03028 0.95813 13 4 C 1S -0.21438 0.40143 1.24358 14 1PX -0.08207 0.17806 -0.00877 0.99780 15 1PY -0.08002 0.31431 -0.05131 -0.00685 0.98650 16 1PZ 0.31444 -0.48900 -0.03182 0.00742 -0.00535 17 5 C 1S 0.01269 -0.02975 0.30049 0.00155 0.26355 18 1PX 0.00388 -0.00189 0.00027 0.90776 -0.18580 19 1PY -0.00498 0.03523 -0.23275 -0.15100 -0.01513 20 1PZ -0.03212 0.04133 -0.43112 0.08917 -0.36611 21 6 C 1S -0.00351 -0.01924 -0.01453 -0.00170 -0.02262 22 1PX -0.05421 0.00296 0.00508 -0.00332 0.01114 23 1PY -0.00843 0.02813 0.03326 0.00020 0.02906 24 1PZ 0.01878 0.00066 0.00195 -0.00894 -0.01177 25 7 H 1S -0.40238 -0.65967 -0.02765 -0.02914 -0.02302 26 8 H 1S -0.04486 0.00306 -0.00702 -0.03472 0.00155 27 9 H 1S -0.04435 -0.01037 0.04399 0.03181 0.02824 28 10 H 1S 0.05874 0.00052 0.00378 -0.00606 0.00389 29 11 H 1S 0.04306 -0.07315 0.56969 -0.17534 -0.76929 30 12 H 1S -0.04182 0.07915 -0.04789 0.00237 -0.04364 31 13 H 1S 0.00067 0.00585 0.03697 -0.02296 0.03454 32 14 H 1S 0.00608 -0.03448 -0.02132 0.02058 -0.02711 16 17 18 19 20 16 1PZ 0.93862 17 5 C 1S 0.41898 1.23519 18 1PX 0.11571 -0.00923 1.00919 19 1PY -0.34385 -0.01318 -0.01363 0.92752 20 1PZ -0.41537 0.05876 -0.00388 -0.02383 0.96837 21 6 C 1S -0.02604 0.24647 0.09093 0.44435 -0.00115 22 1PX 0.01358 -0.09093 0.20630 -0.18049 0.00375 23 1PY 0.05100 -0.44435 -0.18049 -0.64869 -0.00311 24 1PZ 0.00253 -0.00115 -0.00375 0.00311 0.08604 25 7 H 1S 0.03228 0.03626 0.05033 -0.03683 -0.03915 26 8 H 1S 0.00317 0.00526 -0.00495 0.00424 -0.00289 27 9 H 1S -0.05400 0.00550 -0.01881 0.00861 -0.00413 28 10 H 1S -0.00701 0.05267 0.02268 0.08570 0.00001 29 11 H 1S -0.02776 -0.05017 -0.00333 0.02714 0.06509 30 12 H 1S -0.05949 0.57124 -0.14986 -0.35166 0.69017 31 13 H 1S 0.04452 -0.04979 -0.01379 -0.08209 0.00153 32 14 H 1S 0.04272 0.00522 -0.11207 0.01695 -0.01891 21 22 23 24 25 21 6 C 1S 1.23519 22 1PX 0.00923 1.00919 23 1PY 0.01318 -0.01363 0.92752 24 1PZ 0.05876 0.00388 0.02383 0.96837 25 7 H 1S 0.00550 0.01881 -0.00861 -0.00413 0.91608 26 8 H 1S 0.00522 0.11207 -0.01695 -0.01891 -0.02165 27 9 H 1S 0.03626 -0.05033 0.03683 -0.03915 0.00072 28 10 H 1S -0.05017 0.00333 -0.02714 0.06509 -0.02211 29 11 H 1S 0.05267 -0.02268 -0.08570 0.00001 -0.02071 30 12 H 1S -0.04979 0.01379 0.08209 0.00153 -0.02152 31 13 H 1S 0.57124 0.14986 0.35166 0.69017 0.00845 32 14 H 1S 0.00526 0.00495 -0.00424 -0.00289 -0.05452 26 27 28 29 30 26 8 H 1S 0.90856 27 9 H 1S -0.05452 0.91608 28 10 H 1S 0.02753 -0.02071 0.87216 29 11 H 1S 0.00376 -0.02211 0.01455 0.87216 30 12 H 1S 0.00202 0.00845 -0.02695 -0.02023 0.87210 31 13 H 1S -0.00657 -0.02152 -0.02023 -0.02695 -0.00973 32 14 H 1S 0.08393 -0.02165 0.00376 0.02753 -0.00657 31 32 31 13 H 1S 0.87210 32 14 H 1S 0.00202 0.90856 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.24358 2 1PX 0.00000 0.99780 3 1PY 0.00000 0.00000 0.98650 4 1PZ 0.00000 0.00000 0.00000 0.93862 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.20655 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01209 7 1PY 0.00000 0.94755 8 1PZ 0.00000 0.00000 0.95813 9 3 C 1S 0.00000 0.00000 0.00000 1.20655 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01209 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94755 12 1PZ 0.00000 0.95813 13 4 C 1S 0.00000 0.00000 1.24358 14 1PX 0.00000 0.00000 0.00000 0.99780 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98650 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93862 17 5 C 1S 0.00000 1.23519 18 1PX 0.00000 0.00000 1.00919 19 1PY 0.00000 0.00000 0.00000 0.92752 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96837 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.23519 22 1PX 0.00000 1.00919 23 1PY 0.00000 0.00000 0.92752 24 1PZ 0.00000 0.00000 0.00000 0.96837 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.91608 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.90856 27 9 H 1S 0.00000 0.91608 28 10 H 1S 0.00000 0.00000 0.87216 29 11 H 1S 0.00000 0.00000 0.00000 0.87216 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87210 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.87210 32 14 H 1S 0.00000 0.90856 Gross orbital populations: 1 1 1 C 1S 1.24358 2 1PX 0.99780 3 1PY 0.98650 4 1PZ 0.93862 5 2 C 1S 1.20655 6 1PX 1.01209 7 1PY 0.94755 8 1PZ 0.95813 9 3 C 1S 1.20655 10 1PX 1.01209 11 1PY 0.94755 12 1PZ 0.95813 13 4 C 1S 1.24358 14 1PX 0.99780 15 1PY 0.98650 16 1PZ 0.93862 17 5 C 1S 1.23519 18 1PX 1.00919 19 1PY 0.92752 20 1PZ 0.96837 21 6 C 1S 1.23519 22 1PX 1.00919 23 1PY 0.92752 24 1PZ 0.96837 25 7 H 1S 0.91608 26 8 H 1S 0.90856 27 9 H 1S 0.91608 28 10 H 1S 0.87216 29 11 H 1S 0.87216 30 12 H 1S 0.87210 31 13 H 1S 0.87210 32 14 H 1S 0.90856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.166491 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.124327 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.124327 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.166491 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140273 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140273 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 H 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 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 0.916084 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.908560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.916084 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.872161 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872161 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872104 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872104 0.000000 14 H 0.000000 0.908560 Mulliken charges: 1 1 C -0.166491 2 C -0.124327 3 C -0.124327 4 C -0.166491 5 C -0.140273 6 C -0.140273 7 H 0.083916 8 H 0.091440 9 H 0.083916 10 H 0.127839 11 H 0.127839 12 H 0.127896 13 H 0.127896 14 H 0.091440 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.038652 2 C 0.051029 3 C 0.051029 4 C -0.038652 5 C -0.012377 6 C -0.012377 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.3040 Tot= 0.3040 N-N= 1.313698807792D+02 E-N=-2.207552431399D+02 KE=-2.017325232560D+01 Symmetry A KE=-1.155693155958D+01 Symmetry B KE=-8.616320766014D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.400052 -1.286518 2 O -1.153011 -1.047562 3 O -1.143994 -1.051033 4 O -0.885564 -0.813725 5 O -0.819427 -0.758030 6 O -0.655359 -0.633934 7 O -0.634608 -0.594085 8 O -0.556647 -0.540816 9 O -0.531831 -0.439982 10 O -0.519453 -0.483125 11 O -0.490247 -0.461739 12 O -0.475471 -0.458201 13 O -0.434010 -0.399393 14 O -0.416083 -0.401369 15 O -0.408077 -0.389605 16 O -0.330787 -0.327509 17 V 0.019503 -0.243751 18 V 0.076183 -0.205366 19 V 0.139330 -0.198921 20 V 0.141708 -0.195379 21 V 0.149265 -0.237499 22 V 0.154649 -0.168693 23 V 0.166382 -0.240617 24 V 0.169656 -0.225722 25 V 0.177642 -0.215845 26 V 0.184757 -0.227913 27 V 0.185402 -0.192657 28 V 0.191234 -0.202191 29 V 0.198595 -0.190829 30 V 0.210904 -0.135500 31 V 0.211651 -0.139817 32 V 0.223192 -0.127996 Total kinetic energy from orbitals=-2.017325232560D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.033074014 0.037918765 0.021342901 2 6 -0.049325144 0.044619311 -0.017187509 3 6 -0.043892480 0.004902773 0.052618212 4 6 -0.026320718 -0.041506470 -0.023909733 5 6 -0.002565651 -0.059507582 -0.035544058 6 6 0.062224803 0.027813516 0.012868457 7 1 0.034166030 -0.001010412 0.007086442 8 1 0.007841275 -0.012530940 0.032795429 9 1 0.010706029 -0.022827976 -0.024141679 10 1 -0.003957540 -0.017477355 -0.006568083 11 1 0.014925246 0.011650736 0.002399413 12 1 -0.014634185 0.008093941 0.010026467 13 1 -0.017250751 0.008845007 0.002092547 14 1 -0.004990928 0.011016686 -0.033878806 ------------------------------------------------------------------- Cartesian Forces: Max 0.062224803 RMS 0.027407584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068541720 RMS 0.014721108 Search for a local minimum. Step number 1 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00486 0.00806 0.00863 0.01275 0.01415 Eigenvalues --- 0.01531 0.01913 0.03927 0.04399 0.05485 Eigenvalues --- 0.06019 0.08724 0.08831 0.08883 0.11651 Eigenvalues --- 0.15994 0.15994 0.15999 0.15999 0.19776 Eigenvalues --- 0.20096 0.22000 0.27127 0.27745 0.27880 Eigenvalues --- 0.28518 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.50949 Eigenvalues --- 0.52783 RFO step: Lambda=-4.31474378D-02 EMin= 4.85562830D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.04082086 RMS(Int)= 0.00043359 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00007814 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007814 ClnCor: largest displacement from symmetrization is 2.33D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R2 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R3 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R4 2.91222 -0.01516 0.00000 -0.03564 -0.03572 2.87650 R5 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R6 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R7 2.90691 -0.03711 0.00000 -0.09385 -0.09394 2.81297 R8 2.02201 0.03487 0.00000 0.07159 0.07159 2.09360 R9 2.02201 0.03597 0.00000 0.07384 0.07384 2.09585 R10 2.56166 -0.01983 0.00000 -0.03030 -0.03023 2.53143 R11 2.02201 0.01778 0.00000 0.03650 0.03650 2.05850 R12 2.91343 -0.06854 0.00000 -0.18317 -0.18302 2.73040 R13 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 R14 2.02201 0.01763 0.00000 0.03620 0.03620 2.05821 A1 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A2 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A3 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A4 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A5 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A6 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A7 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A8 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A9 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A10 1.92926 -0.00542 0.00000 -0.01213 -0.01234 1.91692 A11 1.89563 0.00265 0.00000 0.01331 0.01332 1.90895 A12 1.91501 0.00173 0.00000 0.00171 0.00171 1.91672 A13 1.92450 0.00205 0.00000 0.00171 0.00188 1.92637 A14 1.88603 -0.00022 0.00000 -0.00508 -0.00511 1.88091 A15 1.91346 -0.00080 0.00000 0.00042 0.00035 1.91382 A16 2.08198 0.00308 0.00000 0.01370 0.01366 2.09564 A17 2.10060 -0.00829 0.00000 -0.03518 -0.03516 2.06544 A18 2.10034 0.00519 0.00000 0.02140 0.02141 2.12176 A19 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A20 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A21 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 A22 2.09236 0.00211 0.00000 0.00196 0.00215 2.09451 A23 2.09516 0.00714 0.00000 0.03349 0.03339 2.12855 A24 2.09560 -0.00925 0.00000 -0.03547 -0.03557 2.06003 D1 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D2 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D3 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D4 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D5 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D6 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D7 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D8 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D9 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D10 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D11 0.89957 -0.00353 0.00000 -0.02053 -0.02061 0.87896 D12 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D13 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D14 -1.17876 -0.00099 0.00000 -0.00782 -0.00784 -1.18660 D15 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D16 3.02610 0.00154 0.00000 0.00489 0.00493 3.03103 D17 3.01308 -0.00265 0.00000 -0.01741 -0.01750 2.99558 D18 -1.15660 -0.00178 0.00000 -0.01429 -0.01439 -1.17099 D19 0.93475 -0.00012 0.00000 -0.00470 -0.00473 0.93002 D20 -0.65159 0.00021 0.00000 0.01038 0.01033 -0.64125 D21 2.51473 0.00129 0.00000 0.01360 0.01351 2.52824 D22 -2.74787 -0.00094 0.00000 0.00050 0.00049 -2.74738 D23 0.41844 0.00014 0.00000 0.00371 0.00367 0.42211 D24 1.44421 -0.00103 0.00000 0.00210 0.00209 1.44631 D25 -1.67266 0.00004 0.00000 0.00532 0.00527 -1.66739 D26 0.08647 -0.00007 0.00000 -0.00992 -0.00996 0.07651 D27 -3.04210 0.00072 0.00000 -0.00822 -0.00823 -3.05033 D28 -3.07984 -0.00134 0.00000 -0.01395 -0.01406 -3.09391 D29 0.07477 -0.00055 0.00000 -0.01226 -0.01233 0.06245 D30 0.22397 0.00270 0.00000 0.01604 0.01598 0.23996 D31 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D32 -2.93065 0.00203 0.00000 0.01487 0.01483 -2.91582 D33 0.19791 0.00136 0.00000 0.01370 0.01367 0.21158 Item Value Threshold Converged? Maximum Force 0.068542 0.000450 NO RMS Force 0.014721 0.000300 NO Maximum Displacement 0.130461 0.001800 NO RMS Displacement 0.041046 0.001200 NO Predicted change in Energy=-2.313706D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.361836 -0.746992 -0.016935 2 6 0 -2.880337 -0.866235 0.065234 3 6 0 -2.239571 0.496946 -0.154261 4 6 0 -2.879922 1.504941 0.734394 5 6 0 -4.194621 1.441480 0.983382 6 6 0 -4.975542 0.340939 0.467036 7 1 0 -1.153962 0.431030 0.056722 8 1 0 -2.626677 -1.242425 1.077255 9 1 0 -2.507420 -1.575164 -0.700115 10 1 0 -4.923702 -1.572406 -0.452368 11 1 0 -2.258984 2.298972 1.147373 12 1 0 -4.709895 2.208725 1.559655 13 1 0 -6.061043 0.424109 0.499194 14 1 0 -2.396704 0.821856 -1.202971 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488560 0.000000 3 C 2.463788 1.522176 0.000000 4 C 2.798530 2.463788 1.488560 0.000000 5 C 2.412054 2.809962 2.451244 1.339573 0.000000 6 C 1.339573 2.451244 2.809962 2.412054 1.444867 7 H 3.418131 2.159477 1.107884 2.142770 3.335464 8 H 2.110328 1.109076 2.166078 2.780235 3.109760 9 H 2.142770 1.107884 2.159477 3.418131 3.844600 10 H 1.089313 2.223045 3.402299 3.880142 3.417081 11 H 3.880142 3.402299 2.223045 1.089313 2.123412 12 H 3.367944 3.877622 3.459797 2.127244 1.089157 13 H 2.127244 3.459797 3.877622 3.367944 2.180140 14 H 2.780235 2.166078 1.109076 2.110328 2.897685 6 7 8 9 10 6 C 0.000000 7 H 3.844600 0.000000 8 H 2.897685 2.451699 0.000000 9 H 3.335464 2.535639 1.812176 0.000000 10 H 2.123412 4.299287 2.779381 2.428951 0.000000 11 H 3.417081 2.428951 3.561125 4.299287 4.964621 12 H 2.180140 4.250137 4.059919 4.926994 4.288461 13 H 1.089157 4.926994 3.860875 4.250137 2.486983 14 H 3.109760 1.812176 3.084408 2.451699 3.561125 11 12 13 14 11 H 0.000000 12 H 2.486983 0.000000 13 H 4.288461 2.476900 0.000000 14 H 2.779381 3.860875 4.059919 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.047328 1.398464 0.094723 2 6 0 -0.347161 0.677299 -1.172492 3 6 0 0.347161 -0.677299 -1.172492 4 6 0 0.047328 -1.398464 0.094723 5 6 0 -0.047328 -0.720882 1.246408 6 6 0 0.047328 0.720882 1.246408 7 1 0 0.000835 -1.267819 -2.043556 8 1 0 -1.445784 0.536752 -1.230140 9 1 0 -0.000835 1.267819 -2.043556 10 1 0 0.064171 2.481481 0.059443 11 1 0 -0.064171 -2.481481 0.059443 12 1 0 -0.182160 -1.224980 2.202424 13 1 0 0.182160 1.224980 2.202424 14 1 0 1.445784 -0.536752 -1.230140 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2120186 5.1381495 2.7768501 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 132.6018566801 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997804 0.000000 0.000000 -0.066239 Ang= -7.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 14 Cut=1.00D-07 Err=4.59D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.315725873948E-01 A.U. after 11 cycles NFock= 10 Conv=0.40D-08 -V/T= 1.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002140053 -0.003052570 0.000609483 2 6 -0.006883616 0.007668391 -0.010701226 3 6 -0.002775190 -0.002537128 0.014372402 4 6 0.002808564 0.000423605 -0.002490383 5 6 -0.001743723 0.002470917 0.001237761 6 6 -0.003200376 0.000155647 0.000641421 7 1 0.008248359 -0.000114743 -0.000408471 8 1 0.004233448 -0.005070643 0.007405890 9 1 0.003617631 -0.006189092 -0.004101625 10 1 -0.001547253 -0.006762015 -0.001245375 11 1 0.005077698 0.004886457 -0.000096497 12 1 -0.003935896 0.004258309 0.005289274 13 1 -0.007571139 0.001854831 -0.000915613 14 1 0.001531438 0.002008034 -0.009597042 ------------------------------------------------------------------- Cartesian Forces: Max 0.014372402 RMS 0.004993419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011530189 RMS 0.003798466 Search for a local minimum. Step number 2 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.94D-02 DEPred=-2.31D-02 R= 8.40D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.1963D-01 Trust test= 8.40D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00483 0.00821 0.00886 0.01310 0.01469 Eigenvalues --- 0.01558 0.01951 0.03975 0.04352 0.05489 Eigenvalues --- 0.06054 0.08594 0.08756 0.08833 0.11574 Eigenvalues --- 0.15879 0.15992 0.15999 0.16073 0.19962 Eigenvalues --- 0.20143 0.22000 0.27151 0.27697 0.27797 Eigenvalues --- 0.32553 0.36569 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.39104 0.50779 Eigenvalues --- 0.59620 RFO step: Lambda=-4.64709551D-03 EMin= 4.83274832D-03 Quartic linear search produced a step of 0.01189. Iteration 1 RMS(Cart)= 0.04604802 RMS(Int)= 0.00119807 Iteration 2 RMS(Cart)= 0.00131728 RMS(Int)= 0.00042270 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00042270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042270 ClnCor: largest displacement from symmetrization is 6.83D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R2 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R3 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R4 2.87650 0.00426 -0.00042 0.01316 0.01240 2.88890 R5 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R6 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R7 2.81297 0.00448 -0.00112 0.00717 0.00586 2.81883 R8 2.09360 0.00801 0.00085 0.02798 0.02883 2.12243 R9 2.09585 0.00945 0.00088 0.03202 0.03290 2.12875 R10 2.53143 0.01153 -0.00036 0.01832 0.01816 2.54958 R11 2.05850 0.00642 0.00043 0.02051 0.02095 2.07945 R12 2.73040 0.01016 -0.00218 0.01827 0.01649 2.74689 R13 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 R14 2.05821 0.00766 0.00043 0.02381 0.02424 2.08245 A1 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A2 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A3 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A4 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A5 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A6 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A7 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A8 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A9 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A10 1.91692 0.00226 -0.00015 0.03030 0.02830 1.94522 A11 1.90895 0.00053 0.00016 0.00601 0.00616 1.91511 A12 1.91672 -0.00149 0.00002 -0.01402 -0.01365 1.90307 A13 1.92637 0.00005 0.00002 0.01039 0.01056 1.93693 A14 1.88091 -0.00019 -0.00006 -0.00435 -0.00390 1.87702 A15 1.91382 -0.00119 0.00000 -0.02875 -0.02898 1.88484 A16 2.09564 0.00011 0.00016 0.01109 0.01030 2.10594 A17 2.06544 -0.00235 -0.00042 -0.02200 -0.02194 2.04350 A18 2.12176 0.00225 0.00025 0.01089 0.01162 2.13338 A19 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A20 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A21 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 A22 2.09451 -0.00118 0.00003 0.00363 0.00319 2.09771 A23 2.12855 0.00130 0.00040 0.00567 0.00618 2.13473 A24 2.06003 -0.00012 -0.00042 -0.00901 -0.00931 2.05072 D1 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D2 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D3 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D4 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D5 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D6 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D7 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D8 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D9 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D10 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D11 0.87896 -0.00160 -0.00025 -0.10286 -0.10365 0.77531 D12 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D13 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D14 -1.18660 -0.00182 -0.00009 -0.10738 -0.10754 -1.29413 D15 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D16 3.03103 -0.00205 0.00006 -0.11190 -0.11142 2.91961 D17 2.99558 0.00023 -0.00021 -0.06709 -0.06763 2.92795 D18 -1.17099 0.00205 -0.00017 -0.03133 -0.03161 -1.20260 D19 0.93002 0.00000 -0.00006 -0.07161 -0.07152 0.85851 D20 -0.64125 0.00201 0.00012 0.07952 0.07993 -0.56132 D21 2.52824 0.00163 0.00016 0.08007 0.08042 2.60865 D22 -2.74738 -0.00014 0.00001 0.04583 0.04590 -2.70148 D23 0.42211 -0.00052 0.00004 0.04638 0.04638 0.46849 D24 1.44631 0.00139 0.00002 0.07737 0.07734 1.52365 D25 -1.66739 0.00101 0.00006 0.07792 0.07782 -1.58956 D26 0.07651 -0.00057 -0.00012 -0.01738 -0.01752 0.05898 D27 -3.05033 -0.00132 -0.00010 -0.04040 -0.04069 -3.09102 D28 -3.09391 -0.00025 -0.00017 -0.01848 -0.01858 -3.11248 D29 0.06245 -0.00100 -0.00015 -0.04150 -0.04174 0.02070 D30 0.23996 -0.00088 0.00019 -0.01859 -0.01850 0.22146 D31 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D32 -2.91582 -0.00015 0.00018 0.00366 0.00370 -2.91212 D33 0.21158 0.00058 0.00016 0.02590 0.02590 0.23748 Item Value Threshold Converged? Maximum Force 0.011530 0.000450 NO RMS Force 0.003798 0.000300 NO Maximum Displacement 0.160056 0.001800 NO RMS Displacement 0.045786 0.001200 NO Predicted change in Energy=-2.709105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.376632 -0.757868 0.001040 2 6 0 -2.889512 -0.870143 0.031425 3 6 0 -2.222333 0.496571 -0.123517 4 6 0 -2.887345 1.527621 0.724863 5 6 0 -4.210901 1.461087 0.977968 6 6 0 -4.993801 0.339681 0.485578 7 1 0 -1.129902 0.415455 0.124392 8 1 0 -2.602342 -1.308279 1.028692 9 1 0 -2.522209 -1.564514 -0.771308 10 1 0 -4.935552 -1.614492 -0.404766 11 1 0 -2.257766 2.346707 1.103813 12 1 0 -4.738491 2.232620 1.561708 13 1 0 -6.091423 0.431545 0.519558 14 1 0 -2.312006 0.829786 -1.195849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.491662 0.000000 3 C 2.496024 1.528739 0.000000 4 C 2.822296 2.496024 1.491662 0.000000 5 C 2.430147 2.841944 2.469406 1.349181 0.000000 6 C 1.349181 2.469406 2.841944 2.430147 1.453592 7 H 3.454440 2.181200 1.123140 2.164737 3.363702 8 H 2.122999 1.126486 2.174736 2.866333 3.203033 9 H 2.164737 1.123140 2.181200 3.454440 3.881483 10 H 1.100398 2.220495 3.449238 3.917153 3.449095 11 H 3.917153 3.449238 2.220495 1.100398 2.148231 12 H 3.392586 3.922707 3.490688 2.150366 1.101983 13 H 2.150366 3.490688 3.922707 3.392586 2.192363 14 H 2.866333 2.174736 1.126486 2.122999 2.954627 6 7 8 9 10 6 C 0.000000 7 H 3.881483 0.000000 8 H 2.954627 2.440716 0.000000 9 H 3.363702 2.580906 1.819911 0.000000 10 H 2.148231 4.345534 2.755438 2.441532 0.000000 11 H 3.449095 2.441532 3.671961 4.345534 5.013725 12 H 2.192363 4.288342 4.169557 4.977258 4.325057 13 H 1.101983 4.977258 3.931906 4.288342 2.525209 14 H 3.203033 1.819911 3.099065 2.440716 3.671961 11 12 13 14 11 H 0.000000 12 H 2.525209 0.000000 13 H 4.325057 2.482009 0.000000 14 H 2.755438 3.931906 4.169557 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.043850 1.410466 0.101383 2 6 0 -0.306181 0.700367 -1.183917 3 6 0 0.306181 -0.700367 -1.183917 4 6 0 0.043850 -1.410466 0.101383 5 6 0 -0.043850 -0.725472 1.260426 6 6 0 0.043850 0.725472 1.260426 7 1 0 -0.089962 -1.287313 -2.055701 8 1 0 -1.423072 0.613119 -1.301866 9 1 0 0.089962 1.287313 -2.055701 10 1 0 0.045003 2.506459 0.059184 11 1 0 -0.045003 -2.506459 0.059184 12 1 0 -0.190133 -1.226353 2.231037 13 1 0 0.190133 1.226353 2.231037 14 1 0 1.423072 -0.613119 -1.301866 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1328574 5.0573954 2.7113108 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8681052856 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000000 0.000000 0.007087 Ang= 0.81 deg. Initial guess orbital symmetries: Occupied (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 10 Cut=1.00D-07 Err=2.89D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.292678679848E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000007980 0.004839119 0.001955643 2 6 -0.001349653 0.005378179 -0.001456869 3 6 -0.003771399 -0.002657608 0.003403309 4 6 -0.004649059 -0.002365056 -0.000185568 5 6 0.005136437 -0.000513462 -0.000128591 6 6 0.002514944 -0.003551352 -0.002779590 7 1 -0.002701239 0.000070024 -0.000130006 8 1 0.000711530 -0.000881019 -0.001812027 9 1 -0.001068350 0.001932579 0.001562774 10 1 0.000993595 0.000711467 0.001786160 11 1 -0.001082286 -0.000664349 -0.001752450 12 1 0.001286985 -0.001419133 -0.000947614 13 1 0.002078946 -0.000369026 -0.000331729 14 1 0.001907530 -0.000510363 0.000816559 ------------------------------------------------------------------- Cartesian Forces: Max 0.005378179 RMS 0.002266843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007524729 RMS 0.001854699 Search for a local minimum. Step number 3 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.30D-03 DEPred=-2.71D-03 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 3.83D-01 DXNew= 8.4853D-01 1.1496D+00 Trust test= 8.51D-01 RLast= 3.83D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00388 0.00809 0.00892 0.01318 0.01487 Eigenvalues --- 0.01530 0.01954 0.03757 0.04034 0.05451 Eigenvalues --- 0.05791 0.08848 0.09029 0.09184 0.11855 Eigenvalues --- 0.15661 0.15992 0.16000 0.16165 0.20343 Eigenvalues --- 0.20538 0.22000 0.26141 0.27829 0.27960 Eigenvalues --- 0.36104 0.36688 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.38620 0.39292 0.50908 Eigenvalues --- 0.70873 RFO step: Lambda=-1.45086104D-03 EMin= 3.87942398D-03 Quartic linear search produced a step of 0.00556. Iteration 1 RMS(Cart)= 0.04891833 RMS(Int)= 0.00137864 Iteration 2 RMS(Cart)= 0.00157778 RMS(Int)= 0.00030740 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00030740 ClnCor: largest displacement from symmetrization is 1.28D-09 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R2 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R3 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R4 2.88890 -0.00682 0.00007 -0.01834 -0.01858 2.87032 R5 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R6 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R7 2.81883 -0.00455 0.00003 -0.01332 -0.01342 2.80541 R8 2.12243 -0.00266 0.00016 -0.00138 -0.00122 2.12121 R9 2.12875 -0.00108 0.00018 0.00360 0.00379 2.13254 R10 2.54958 -0.00752 0.00010 -0.01117 -0.01091 2.53867 R11 2.07945 -0.00172 0.00012 -0.00045 -0.00033 2.07912 R12 2.74689 -0.00208 0.00009 -0.00686 -0.00648 2.74041 R13 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 R14 2.08245 -0.00211 0.00013 -0.00086 -0.00072 2.08172 A1 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A2 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A3 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A4 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A5 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A6 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A7 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A8 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A9 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A10 1.94522 0.00014 0.00016 0.02175 0.02060 1.96583 A11 1.91511 -0.00007 0.00003 -0.00716 -0.00671 1.90840 A12 1.90307 0.00011 -0.00008 0.00047 0.00047 1.90353 A13 1.93693 0.00003 0.00006 -0.00487 -0.00436 1.93258 A14 1.87702 0.00018 -0.00002 0.00430 0.00447 1.88149 A15 1.88484 -0.00041 -0.00016 -0.01535 -0.01570 1.86914 A16 2.10594 0.00008 0.00006 0.00934 0.00864 2.11458 A17 2.04350 -0.00025 -0.00012 -0.00924 -0.00905 2.03445 A18 2.13338 0.00017 0.00006 -0.00053 -0.00014 2.13324 A19 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A20 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A21 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 A22 2.09771 -0.00012 0.00002 0.00218 0.00189 2.09959 A23 2.13473 -0.00024 0.00003 -0.00154 -0.00136 2.13338 A24 2.05072 0.00036 -0.00005 -0.00059 -0.00050 2.05022 D1 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D2 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D3 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D4 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D5 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D6 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D7 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D8 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D9 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D10 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D11 0.77531 -0.00028 -0.00058 -0.09086 -0.09156 0.68375 D12 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D13 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D14 -1.29413 -0.00066 -0.00060 -0.10967 -0.11022 -1.40436 D15 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D16 2.91961 -0.00104 -0.00062 -0.12848 -0.12888 2.79073 D17 2.92795 -0.00019 -0.00038 -0.08717 -0.08771 2.84024 D18 -1.20260 -0.00011 -0.00018 -0.08348 -0.08385 -1.28645 D19 0.85851 -0.00057 -0.00040 -0.10598 -0.10636 0.75214 D20 -0.56132 0.00027 0.00044 0.06867 0.06925 -0.49207 D21 2.60865 0.00044 0.00045 0.08534 0.08585 2.69450 D22 -2.70148 0.00023 0.00026 0.06597 0.06641 -2.63508 D23 0.46849 0.00041 0.00026 0.08264 0.08300 0.55149 D24 1.52365 0.00060 0.00043 0.08468 0.08511 1.60876 D25 -1.58956 0.00078 0.00043 0.10135 0.10171 -1.48786 D26 0.05898 -0.00025 -0.00010 -0.01489 -0.01493 0.04405 D27 -3.09102 -0.00010 -0.00023 -0.00679 -0.00701 -3.09803 D28 -3.11248 -0.00044 -0.00010 -0.03257 -0.03262 3.13809 D29 0.02070 -0.00030 -0.00023 -0.02447 -0.02469 -0.00399 D30 0.22146 0.00015 -0.00010 -0.01659 -0.01673 0.20472 D31 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D32 -2.91212 0.00001 0.00002 -0.02430 -0.02429 -2.93641 D33 0.23748 -0.00013 0.00014 -0.03201 -0.03184 0.20564 Item Value Threshold Converged? Maximum Force 0.007525 0.000450 NO RMS Force 0.001855 0.000300 NO Maximum Displacement 0.166548 0.001800 NO RMS Displacement 0.048875 0.001200 NO Predicted change in Energy=-8.732860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.380391 -0.756601 0.018041 2 6 0 -2.899647 -0.862123 0.004516 3 6 0 -2.218041 0.491655 -0.094387 4 6 0 -2.898858 1.534468 0.713667 5 6 0 -4.216368 1.467182 0.967394 6 6 0 -4.994903 0.337076 0.498648 7 1 0 -1.143112 0.390021 0.212526 8 1 0 -2.580925 -1.366162 0.962561 9 1 0 -2.555535 -1.514358 -0.841754 10 1 0 -4.939441 -1.632839 -0.342734 11 1 0 -2.278717 2.378251 1.051222 12 1 0 -4.747093 2.251302 1.530429 13 1 0 -6.092126 0.417807 0.554374 14 1 0 -2.225057 0.830100 -1.170907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484562 0.000000 3 C 2.499309 1.518908 0.000000 4 C 2.815642 2.499309 1.484562 0.000000 5 C 2.423507 2.843686 2.464213 1.343406 0.000000 6 C 1.343406 2.464213 2.843686 2.423507 1.450165 7 H 3.439847 2.167152 1.122496 2.154889 3.342904 8 H 2.121735 1.128490 2.168019 2.928597 3.271473 9 H 2.154889 1.122496 2.167152 3.439847 3.862767 10 H 1.100221 2.208019 3.461383 3.913029 3.442296 11 H 3.913029 3.461383 2.208019 1.100221 2.142794 12 H 3.386631 3.928725 3.483173 2.144044 1.101599 13 H 2.144044 3.483173 3.928725 3.386631 2.188662 14 H 2.928597 2.168019 1.128490 2.121735 2.990573 6 7 8 9 10 6 C 0.000000 7 H 3.862767 0.000000 8 H 2.990573 2.390406 0.000000 9 H 3.342904 2.594823 1.810569 0.000000 10 H 2.142794 4.337326 2.708784 2.438456 0.000000 11 H 3.442296 2.438456 3.757634 4.337326 5.011128 12 H 2.188662 4.264964 4.254504 4.960885 4.316513 13 H 1.101599 4.960885 3.959507 4.264964 2.517665 14 H 3.271473 1.810569 3.082514 2.390406 3.757634 11 12 13 14 11 H 0.000000 12 H 2.517665 0.000000 13 H 4.316513 2.474570 0.000000 14 H 2.708784 3.959507 4.254504 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.040325 1.407243 0.106746 2 6 0 -0.268271 0.710494 -1.184185 3 6 0 0.268271 -0.710494 -1.184185 4 6 0 0.040325 -1.407243 0.106746 5 6 0 -0.040325 -0.723960 1.260591 6 6 0 0.040325 0.723960 1.260591 7 1 0 -0.194684 -1.282722 -2.031667 8 1 0 -1.380993 0.684347 -1.370342 9 1 0 0.194684 1.282722 -2.031667 10 1 0 0.013810 2.505526 0.070261 11 1 0 -0.013810 -2.505526 0.070261 12 1 0 -0.168751 -1.225723 2.232837 13 1 0 0.168751 1.225723 2.232837 14 1 0 1.380993 -0.684347 -1.370342 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1596634 5.0782009 2.7058660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.9848764539 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000000 0.000000 0.005752 Ang= 0.66 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.56D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.283157341655E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000756866 -0.001506542 0.000131556 2 6 0.001727711 -0.001573495 0.000755833 3 6 0.001463376 -0.000121777 -0.001968720 4 6 0.000747734 0.001511393 -0.000128085 5 6 -0.000889872 0.002323186 0.001433042 6 6 -0.002851293 -0.000335683 -0.000011078 7 1 -0.000975114 0.000284728 0.000432479 8 1 -0.000342583 -0.000177540 -0.001581656 9 1 -0.000834321 0.000676538 0.000255262 10 1 0.000272667 0.000624553 0.000471121 11 1 -0.000606578 -0.000447162 -0.000344206 12 1 0.000830232 -0.000980448 -0.000588979 13 1 0.001377613 -0.000192475 -0.000250191 14 1 0.000837294 -0.000085277 0.001393623 ------------------------------------------------------------------- Cartesian Forces: Max 0.002851293 RMS 0.001062072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001610829 RMS 0.000561809 Search for a local minimum. Step number 4 out of a maximum of 81 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -9.52D-04 DEPred=-8.73D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.31D-01 DXNew= 1.4270D+00 1.2926D+00 Trust test= 1.09D+00 RLast= 4.31D-01 DXMaxT set to 1.29D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00247 0.00800 0.00890 0.01313 0.01483 Eigenvalues --- 0.01582 0.01950 0.03638 0.03928 0.05399 Eigenvalues --- 0.05735 0.09154 0.09229 0.09388 0.12037 Eigenvalues --- 0.15729 0.15981 0.16000 0.16157 0.20663 Eigenvalues --- 0.20909 0.22000 0.27406 0.27847 0.28364 Eigenvalues --- 0.35515 0.36884 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37985 0.39576 0.50969 Eigenvalues --- 0.79925 RFO step: Lambda=-5.04557626D-04 EMin= 2.47155687D-03 Quartic linear search produced a step of 0.47584. Iteration 1 RMS(Cart)= 0.05613174 RMS(Int)= 0.00173816 Iteration 2 RMS(Cart)= 0.00193522 RMS(Int)= 0.00054899 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00054899 ClnCor: largest displacement from symmetrization is 4.99D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R2 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R3 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R4 2.87032 0.00125 -0.00884 0.01094 0.00156 2.87188 R5 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R6 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R7 2.80541 0.00112 -0.00638 0.00604 -0.00055 2.80487 R8 2.12121 -0.00084 -0.00058 -0.00138 -0.00196 2.11925 R9 2.13254 -0.00136 0.00180 -0.00434 -0.00254 2.13000 R10 2.53867 0.00099 -0.00519 0.00272 -0.00221 2.53646 R11 2.07912 -0.00079 -0.00016 -0.00228 -0.00244 2.07668 R12 2.74041 0.00161 -0.00308 0.00034 -0.00225 2.73816 R13 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 R14 2.08172 -0.00140 -0.00034 -0.00462 -0.00497 2.07676 A1 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A2 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A3 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A4 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A5 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A6 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A7 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A8 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A9 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A10 1.96583 0.00001 0.00980 0.00966 0.01715 1.98297 A11 1.90840 0.00014 -0.00319 -0.00285 -0.00518 1.90323 A12 1.90353 0.00041 0.00022 0.00711 0.00760 1.91113 A13 1.93258 -0.00014 -0.00207 -0.01037 -0.01172 1.92086 A14 1.88149 -0.00031 0.00213 -0.00324 -0.00069 1.88080 A15 1.86914 -0.00011 -0.00747 -0.00049 -0.00828 1.86086 A16 2.11458 0.00024 0.00411 0.00853 0.01138 2.12596 A17 2.03445 0.00003 -0.00431 -0.00253 -0.00624 2.02821 A18 2.13324 -0.00027 -0.00007 -0.00544 -0.00491 2.12832 A19 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A20 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A21 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 A22 2.09959 -0.00014 0.00090 0.00225 0.00258 2.10217 A23 2.13338 -0.00009 -0.00065 -0.00132 -0.00170 2.13167 A24 2.05022 0.00023 -0.00024 -0.00093 -0.00090 2.04931 D1 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D2 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D3 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D4 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D5 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D6 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D7 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D8 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D9 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D10 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D11 0.68375 -0.00038 -0.04357 -0.06596 -0.10955 0.57419 D12 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D13 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D14 -1.40436 -0.00028 -0.05245 -0.07284 -0.12514 -1.52950 D15 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D16 2.79073 -0.00017 -0.06133 -0.07972 -0.14073 2.65000 D17 2.84024 -0.00045 -0.04173 -0.07467 -0.11656 2.72368 D18 -1.28645 -0.00052 -0.03990 -0.08339 -0.12357 -1.41002 D19 0.75214 -0.00035 -0.05061 -0.08155 -0.13215 0.61999 D20 -0.49207 0.00022 0.03295 0.04478 0.07802 -0.41405 D21 2.69450 0.00010 0.04085 0.03126 0.07226 2.76676 D22 -2.63508 0.00013 0.03160 0.04921 0.08122 -2.55385 D23 0.55149 0.00002 0.03950 0.03570 0.07547 0.62696 D24 1.60876 0.00053 0.04050 0.05742 0.09789 1.70664 D25 -1.48786 0.00042 0.04840 0.04391 0.09213 -1.39573 D26 0.04405 0.00003 -0.00711 -0.00028 -0.00733 0.03672 D27 -3.09803 -0.00012 -0.00333 -0.01201 -0.01539 -3.11342 D28 3.13809 0.00016 -0.01552 0.01412 -0.00124 3.13685 D29 -0.00399 0.00000 -0.01175 0.00238 -0.00931 -0.01329 D30 0.20472 -0.00016 -0.00796 -0.02403 -0.03213 0.17259 D31 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D32 -2.93641 -0.00002 -0.01156 -0.01284 -0.02444 -2.96085 D33 0.20564 0.00013 -0.01515 -0.00165 -0.01675 0.18890 Item Value Threshold Converged? Maximum Force 0.001611 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.195710 0.001800 NO RMS Displacement 0.056011 0.001200 NO Predicted change in Energy=-3.889555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.384600 -0.762143 0.044870 2 6 0 -2.905206 -0.861233 -0.023215 3 6 0 -2.206162 0.487407 -0.069058 4 6 0 -2.910717 1.548546 0.692945 5 6 0 -4.226496 1.480449 0.949246 6 6 0 -4.999184 0.331463 0.522273 7 1 0 -1.158695 0.369895 0.313918 8 1 0 -2.556975 -1.434924 0.882363 9 1 0 -2.600832 -1.461890 -0.920006 10 1 0 -4.945926 -1.648687 -0.281627 11 1 0 -2.302079 2.409955 1.001460 12 1 0 -4.758574 2.275364 1.490303 13 1 0 -6.093279 0.400457 0.599302 14 1 0 -2.121492 0.831119 -1.139176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484272 0.000000 3 C 2.513951 1.519735 0.000000 4 C 2.816313 2.513951 1.484272 0.000000 5 C 2.423244 2.859189 2.470794 1.342237 0.000000 6 C 1.342237 2.470794 2.859189 2.423244 1.448973 7 H 3.429339 2.163247 1.121457 2.145335 3.323909 8 H 2.119963 1.127146 2.173392 3.010333 3.360234 9 H 2.145335 1.121457 2.163247 3.429339 3.846329 10 H 1.098930 2.202589 3.480573 3.913331 3.438622 11 H 3.913331 3.480573 2.202589 1.098930 2.137776 12 H 3.384609 3.945117 3.484710 2.139771 1.098972 13 H 2.139771 3.484710 3.945117 3.384609 2.184886 14 H 3.010333 2.173392 1.127146 2.119963 3.035486 6 7 8 9 10 6 C 0.000000 7 H 3.846329 0.000000 8 H 3.035486 2.352805 0.000000 9 H 3.323909 2.637757 1.803105 0.000000 10 H 2.137776 4.332720 2.666018 2.437598 0.000000 11 H 3.438622 2.437598 3.855159 4.332720 5.010869 12 H 2.184886 4.239554 4.356933 4.942925 4.309642 13 H 1.098972 4.942925 3.994271 4.239554 2.508276 14 H 3.360234 1.803105 3.067771 2.352805 3.855159 11 12 13 14 11 H 0.000000 12 H 2.508276 0.000000 13 H 4.309642 2.467914 0.000000 14 H 2.666018 3.994271 4.356933 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033900 1.407748 0.113063 2 6 0 -0.225342 0.725686 -1.191239 3 6 0 0.225342 -0.725686 -1.191239 4 6 0 0.033900 -1.407748 0.113063 5 6 0 -0.033900 -0.723693 1.265917 6 6 0 0.033900 0.723693 1.265917 7 1 0 -0.322186 -1.278920 -1.998587 8 1 0 -1.321121 0.779386 -1.449776 9 1 0 0.322186 1.278920 -1.998587 10 1 0 0.010623 2.505412 0.084808 11 1 0 -0.010623 -2.505412 0.084808 12 1 0 -0.149479 -1.224870 2.237103 13 1 0 0.149479 1.224870 2.237103 14 1 0 1.321121 -0.779386 -1.449776 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1561548 5.0598503 2.6819146 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.8831910868 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 0.000000 0.000000 0.008874 Ang= 1.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 8 Cut=1.00D-07 Err=2.27D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.278685699631E-01 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000813684 -0.001027766 -0.000179521 2 6 0.000491507 -0.000573271 0.000488492 3 6 0.000364163 0.000118694 -0.000813720 4 6 0.001188035 -0.000035652 -0.000581305 5 6 -0.000517034 0.000819066 0.001270715 6 6 -0.001494814 0.000249733 -0.000506040 7 1 0.000434223 -0.000047605 0.000749028 8 1 -0.000129462 0.000472149 -0.000401098 9 1 -0.000189155 -0.000082588 -0.000842175 10 1 -0.000263667 -0.000460105 -0.000040887 11 1 0.000258487 0.000462856 0.000042856 12 1 -0.000200220 0.000610720 0.000057304 13 1 -0.000565812 -0.000203764 0.000233854 14 1 -0.000189935 -0.000302469 0.000522496 ------------------------------------------------------------------- Cartesian Forces: Max 0.001494814 RMS 0.000575865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867547 RMS 0.000461382 Search for a local minimum. Step number 5 out of a maximum of 81 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 DE= -4.47D-04 DEPred=-3.89D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-01 DXNew= 2.1740D+00 1.4349D+00 Trust test= 1.15D+00 RLast= 4.78D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00161 0.00793 0.00924 0.01307 0.01507 Eigenvalues --- 0.01588 0.01948 0.03551 0.03806 0.05343 Eigenvalues --- 0.05625 0.09410 0.09496 0.09574 0.12179 Eigenvalues --- 0.15762 0.15986 0.16000 0.16148 0.21019 Eigenvalues --- 0.21181 0.22000 0.27877 0.28024 0.29011 Eigenvalues --- 0.35214 0.37194 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37400 0.38722 0.39577 0.51055 Eigenvalues --- 0.79614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.81622661D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.48389 -0.48389 Iteration 1 RMS(Cart)= 0.04108615 RMS(Int)= 0.00090738 Iteration 2 RMS(Cart)= 0.00100645 RMS(Int)= 0.00039548 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00039548 ClnCor: largest displacement from symmetrization is 7.24D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R2 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R3 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R4 2.87188 0.00035 0.00076 -0.00175 -0.00139 2.87049 R5 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R6 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R7 2.80487 0.00049 -0.00026 -0.00107 -0.00149 2.80338 R8 2.11925 0.00067 -0.00095 0.00353 0.00258 2.12183 R9 2.13000 -0.00060 -0.00123 -0.00075 -0.00198 2.12802 R10 2.53646 0.00181 -0.00107 0.00267 0.00180 2.53826 R11 2.07668 0.00052 -0.00118 0.00267 0.00149 2.07816 R12 2.73816 0.00187 -0.00109 0.00433 0.00360 2.74176 R13 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 R14 2.07676 0.00057 -0.00240 0.00321 0.00080 2.07756 A1 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A2 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A3 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A4 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A5 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A6 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A7 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A8 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A9 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A10 1.98297 0.00030 0.00830 0.00459 0.01124 1.99421 A11 1.90323 0.00001 -0.00250 -0.00080 -0.00267 1.90055 A12 1.91113 -0.00027 0.00368 -0.00460 -0.00066 1.91047 A13 1.92086 -0.00021 -0.00567 -0.00291 -0.00807 1.91278 A14 1.88080 -0.00008 -0.00033 -0.00063 -0.00056 1.88024 A15 1.86086 0.00025 -0.00401 0.00434 0.00011 1.86097 A16 2.12596 0.00013 0.00551 0.00291 0.00753 2.13350 A17 2.02821 -0.00006 -0.00302 -0.00228 -0.00487 2.02334 A18 2.12832 -0.00007 -0.00238 -0.00089 -0.00283 2.12549 A19 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A20 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A21 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 A22 2.10217 -0.00036 0.00125 -0.00096 -0.00012 2.10205 A23 2.13167 0.00003 -0.00082 -0.00027 -0.00095 2.13072 A24 2.04931 0.00034 -0.00044 0.00137 0.00108 2.05039 D1 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D2 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D3 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D4 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D5 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D6 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D7 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D8 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D9 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D10 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D11 0.57419 -0.00015 -0.05301 -0.02536 -0.07838 0.49581 D12 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D13 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D14 -1.52950 -0.00006 -0.06056 -0.02434 -0.08477 -1.61427 D15 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D16 2.65000 0.00003 -0.06810 -0.02331 -0.09115 2.55884 D17 2.72368 -0.00021 -0.05640 -0.02652 -0.08302 2.64066 D18 -1.41002 -0.00027 -0.05980 -0.02767 -0.08767 -1.49768 D19 0.61999 -0.00012 -0.06395 -0.02549 -0.08941 0.53058 D20 -0.41405 0.00020 0.03775 0.01917 0.05712 -0.35693 D21 2.76676 0.00016 0.03497 0.02659 0.06166 2.82842 D22 -2.55385 0.00013 0.03930 0.01912 0.05872 -2.49513 D23 0.62696 0.00010 0.03652 0.02654 0.06327 0.69023 D24 1.70664 -0.00001 0.04737 0.01585 0.06318 1.76983 D25 -1.39573 -0.00004 0.04458 0.02327 0.06772 -1.32800 D26 0.03672 -0.00010 -0.00355 -0.00412 -0.00763 0.02909 D27 -3.11342 0.00002 -0.00745 0.01543 0.00794 -3.10548 D28 3.13685 -0.00006 -0.00060 -0.01199 -0.01246 3.12438 D29 -0.01329 0.00005 -0.00450 0.00756 0.00310 -0.01019 D30 0.17259 -0.00005 -0.01555 -0.00465 -0.02029 0.15230 D31 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D32 -2.96085 -0.00016 -0.01183 -0.02329 -0.03515 -2.99600 D33 0.18890 -0.00026 -0.00810 -0.04194 -0.05001 0.13889 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.141394 0.001800 NO RMS Displacement 0.041031 0.001200 NO Predicted change in Energy=-1.131240D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386127 -0.765504 0.058351 2 6 0 -2.909245 -0.859103 -0.045484 3 6 0 -2.197506 0.482825 -0.048544 4 6 0 -2.916011 1.555530 0.682057 5 6 0 -4.232574 1.489123 0.939751 6 6 0 -5.003027 0.328060 0.535539 7 1 0 -1.171726 0.351325 0.388740 8 1 0 -2.542879 -1.476141 0.822351 9 1 0 -2.632105 -1.419782 -0.977989 10 1 0 -4.946970 -1.663375 -0.239407 11 1 0 -2.314056 2.431560 0.964189 12 1 0 -4.768962 2.300621 1.452033 13 1 0 -6.095873 0.382096 0.642505 14 1 0 -2.053157 0.828544 -1.110494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483484 0.000000 3 C 2.521868 1.518997 0.000000 4 C 2.817348 2.521868 1.483484 0.000000 5 C 2.425651 2.869853 2.476059 1.343188 0.000000 6 C 1.343188 2.476059 2.869853 2.425651 1.450879 7 H 3.418895 2.161633 1.122824 2.139784 3.311644 8 H 2.118081 1.126098 2.171472 3.057767 3.414915 9 H 2.139784 1.122824 2.161633 3.418895 3.834183 10 H 1.099716 2.199268 3.493158 3.916023 3.440787 11 H 3.916023 3.493158 2.199268 1.099716 2.137638 12 H 3.389695 3.960425 3.488338 2.140432 1.099397 13 H 2.140432 3.488338 3.960425 3.389695 2.187635 14 H 3.057767 2.171472 1.126098 2.118081 3.064267 6 7 8 9 10 6 C 0.000000 7 H 3.834183 0.000000 8 H 3.064267 2.325449 0.000000 9 H 3.311644 2.671606 1.803431 0.000000 10 H 2.137638 4.325049 2.634775 2.442015 0.000000 11 H 3.440787 2.442015 3.916964 4.325049 5.014914 12 H 2.187635 4.227346 4.428982 4.930777 4.313458 13 H 1.099397 4.930777 4.013621 4.227346 2.506332 14 H 3.414915 1.803431 3.047506 2.325449 3.916964 11 12 13 14 11 H 0.000000 12 H 2.506332 0.000000 13 H 4.313458 2.469163 0.000000 14 H 2.634775 4.013621 4.428982 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029961 1.408355 0.115491 2 6 0 -0.194585 0.734149 -1.195642 3 6 0 0.194585 -0.734149 -1.195642 4 6 0 0.029961 -1.408355 0.115491 5 6 0 -0.029961 -0.724821 1.270197 6 6 0 0.029961 0.724821 1.270197 7 1 0 -0.411347 -1.270891 -1.973773 8 1 0 -1.273769 0.836263 -1.500652 9 1 0 0.411347 1.270891 -1.973773 10 1 0 -0.002551 2.507456 0.090938 11 1 0 0.002551 -2.507456 0.090938 12 1 0 -0.118534 -1.228878 2.243210 13 1 0 0.118534 1.228878 2.243210 14 1 0 1.273769 -0.836263 -1.500652 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1505647 5.0447742 2.6652351 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7840395242 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.000000 0.005237 Ang= 0.60 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=2.17D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277439220025E-01 A.U. after 11 cycles NFock= 10 Conv=0.43D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000239856 0.000273400 0.000734665 2 6 -0.000113681 -0.000773646 -0.000393568 3 6 0.000740178 0.000440818 0.000155445 4 6 -0.000691438 0.000221352 -0.000380693 5 6 -0.000249579 -0.000386532 -0.001115551 6 6 0.000781960 0.000103704 0.000913200 7 1 0.000199835 0.000002483 0.000273462 8 1 -0.000024871 0.000087289 0.000118654 9 1 -0.000067253 -0.000072917 -0.000323855 10 1 -0.000187311 -0.000034648 -0.000320019 11 1 0.000121047 0.000069852 0.000345205 12 1 0.000010066 0.000001488 0.000269906 13 1 -0.000140875 0.000068004 -0.000220187 14 1 -0.000138222 -0.000000645 -0.000056664 ------------------------------------------------------------------- Cartesian Forces: Max 0.001115551 RMS 0.000392986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000818364 RMS 0.000194969 Search for a local minimum. Step number 6 out of a maximum of 81 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 DE= -1.25D-04 DEPred=-1.13D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.45D-01 DXNew= 2.4133D+00 1.0352D+00 Trust test= 1.10D+00 RLast= 3.45D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00106 0.00788 0.00983 0.01303 0.01515 Eigenvalues --- 0.01806 0.01946 0.03502 0.03774 0.05325 Eigenvalues --- 0.05512 0.09512 0.09589 0.09711 0.12266 Eigenvalues --- 0.15773 0.15984 0.16000 0.16140 0.21259 Eigenvalues --- 0.21374 0.22000 0.27902 0.28263 0.30457 Eigenvalues --- 0.35938 0.37187 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37576 0.38444 0.39553 0.51108 Eigenvalues --- 0.80960 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.59536023D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81585 0.47860 -0.29446 Iteration 1 RMS(Cart)= 0.01257647 RMS(Int)= 0.00028521 Iteration 2 RMS(Cart)= 0.00010043 RMS(Int)= 0.00027288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027288 ClnCor: largest displacement from symmetrization is 2.86D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R2 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R3 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R4 2.87049 0.00082 0.00072 0.00074 0.00120 2.87169 R5 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R6 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R7 2.80338 0.00027 0.00011 -0.00008 -0.00007 2.80331 R8 2.12183 0.00029 -0.00105 0.00197 0.00092 2.12275 R9 2.12802 0.00004 -0.00038 0.00003 -0.00036 2.12766 R10 2.53826 -0.00023 -0.00098 0.00021 -0.00065 2.53761 R11 2.07816 0.00021 -0.00099 0.00165 0.00065 2.07882 R12 2.74176 -0.00071 -0.00133 -0.00081 -0.00190 2.73987 R13 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 R14 2.07756 0.00012 -0.00161 0.00196 0.00035 2.07791 A1 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A2 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A3 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A4 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A5 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A6 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A7 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A8 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A9 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A10 1.99421 -0.00019 0.00298 0.00119 0.00304 1.99725 A11 1.90055 0.00009 -0.00103 0.00051 -0.00009 1.90047 A12 1.91047 0.00001 0.00236 -0.00375 -0.00122 1.90925 A13 1.91278 0.00011 -0.00196 -0.00010 -0.00173 1.91106 A14 1.88024 -0.00007 -0.00010 -0.00099 -0.00082 1.87942 A15 1.86097 0.00007 -0.00246 0.00328 0.00067 1.86163 A16 2.13350 0.00003 0.00196 0.00124 0.00258 2.13608 A17 2.02334 0.00006 -0.00094 -0.00042 -0.00107 2.02227 A18 2.12549 -0.00009 -0.00093 -0.00059 -0.00122 2.12428 A19 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A20 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A21 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 A22 2.10205 0.00021 0.00078 0.00028 0.00078 2.10283 A23 2.13072 -0.00013 -0.00033 -0.00068 -0.00086 2.12986 A24 2.05039 -0.00008 -0.00046 0.00043 0.00010 2.05049 D1 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D2 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D3 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D4 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D5 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D6 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D7 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D8 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D9 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D10 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D11 0.49581 -0.00030 -0.01783 -0.01194 -0.02975 0.46606 D12 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D13 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D14 -1.61427 -0.00009 -0.02124 -0.00871 -0.02986 -1.64413 D15 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D16 2.55884 0.00012 -0.02465 -0.00549 -0.02997 2.52887 D17 2.64066 -0.00022 -0.01903 -0.01085 -0.02994 2.61072 D18 -1.49768 -0.00015 -0.02024 -0.00975 -0.03013 -1.52781 D19 0.53058 -0.00002 -0.02245 -0.00762 -0.03005 0.50053 D20 -0.35693 0.00012 0.01245 0.00711 0.01971 -0.33722 D21 2.82842 -0.00001 0.00992 0.00125 0.01125 2.83968 D22 -2.49513 0.00006 0.01310 0.00567 0.01898 -2.47614 D23 0.69023 -0.00007 0.01057 -0.00019 0.01053 0.70076 D24 1.76983 -0.00004 0.01719 0.00238 0.01955 1.78937 D25 -1.32800 -0.00017 0.01466 -0.00348 0.01109 -1.31691 D26 0.02909 0.00014 -0.00075 0.00310 0.00237 0.03146 D27 -3.10548 -0.00012 -0.00599 -0.00262 -0.00864 -3.11412 D28 3.12438 0.00027 0.00193 0.00931 0.01132 3.13570 D29 -0.01019 0.00002 -0.00331 0.00359 0.00032 -0.00987 D30 0.15230 -0.00021 -0.00573 -0.00864 -0.01444 0.13786 D31 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D32 -2.99600 0.00004 -0.00072 -0.00319 -0.00393 -2.99993 D33 0.13889 0.00029 0.00428 0.00227 0.00658 0.14547 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.044581 0.001800 NO RMS Displacement 0.012568 0.001200 NO Predicted change in Energy=-3.006706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386139 -0.767349 0.066594 2 6 0 -2.910283 -0.858895 -0.052088 3 6 0 -2.194559 0.481602 -0.042665 4 6 0 -2.919033 1.558987 0.674967 5 6 0 -4.235322 1.492834 0.932344 6 6 0 -5.002948 0.325767 0.543961 7 1 0 -1.176379 0.347021 0.412331 8 1 0 -2.536757 -1.488141 0.803598 9 1 0 -2.643340 -1.407039 -0.995542 10 1 0 -4.948046 -1.665724 -0.228907 11 1 0 -2.318334 2.436753 0.955724 12 1 0 -4.771456 2.306189 1.442335 13 1 0 -6.095854 0.377843 0.653144 14 1 0 -2.031768 0.825928 -1.102198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483447 0.000000 3 C 2.524844 1.519632 0.000000 4 C 2.816800 2.524844 1.483447 0.000000 5 C 2.425015 2.873233 2.477488 1.342847 0.000000 6 C 1.342847 2.477488 2.873233 2.425015 1.449875 7 H 3.415247 2.162485 1.123310 2.138851 3.307633 8 H 2.117293 1.125909 2.170978 3.073706 3.433353 9 H 2.138851 1.123310 2.162485 3.415247 3.828892 10 H 1.100062 2.198799 3.496768 3.915692 3.439908 11 H 3.915692 3.496768 2.198799 1.100062 2.136908 12 H 3.389362 3.964218 3.489232 2.139775 1.099580 13 H 2.139775 3.489232 3.964218 3.389362 2.186947 14 H 3.073706 2.170978 1.125909 2.117293 3.072422 6 7 8 9 10 6 C 0.000000 7 H 3.828892 0.000000 8 H 3.072422 2.317657 0.000000 9 H 3.307633 2.685294 1.804118 0.000000 10 H 2.136908 4.322939 2.629053 2.442605 0.000000 11 H 3.439908 2.442605 3.933909 4.322939 5.014883 12 H 2.186947 4.221827 4.449585 4.925463 4.312810 13 H 1.099580 4.925463 4.021406 4.221827 2.504325 14 H 3.433353 1.804118 3.040063 2.317657 3.933909 11 12 13 14 11 H 0.000000 12 H 2.504325 0.000000 13 H 4.312810 2.468881 0.000000 14 H 2.629053 4.021406 4.449585 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.027094 1.408139 0.116788 2 6 0 -0.182483 0.737577 -1.197297 3 6 0 0.182483 -0.737577 -1.197297 4 6 0 0.027094 -1.408139 0.116788 5 6 0 -0.027094 -0.724431 1.271276 6 6 0 0.027094 0.724431 1.271276 7 1 0 -0.443861 -1.267158 -1.964800 8 1 0 -1.255213 0.857284 -1.517597 9 1 0 0.443861 1.267158 -1.964800 10 1 0 0.006892 2.507432 0.093620 11 1 0 -0.006892 -2.507432 0.093620 12 1 0 -0.116902 -1.228893 2.244174 13 1 0 0.116902 1.228893 2.244174 14 1 0 1.255213 -0.857284 -1.517597 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1511521 5.0403122 2.6607660 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7623858202 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002889 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 4 Cut=1.00D-07 Err=5.48D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277180188613E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000084437 -0.000016147 0.000029906 2 6 -0.000104958 -0.000485356 -0.000168360 3 6 0.000408990 0.000323839 0.000052802 4 6 -0.000037839 0.000081107 0.000016570 5 6 -0.000035574 -0.000272277 0.000203825 6 6 0.000079876 0.000248741 -0.000220664 7 1 -0.000033163 0.000024109 0.000103796 8 1 0.000044380 -0.000062005 0.000130080 9 1 -0.000086586 0.000039508 -0.000058281 10 1 -0.000045074 -0.000064640 0.000028169 11 1 0.000015018 0.000080608 -0.000016745 12 1 -0.000045790 0.000106249 -0.000052519 13 1 -0.000069544 -0.000044977 0.000096356 14 1 -0.000005298 0.000041243 -0.000144934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000485356 RMS 0.000147761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000553104 RMS 0.000084410 Search for a local minimum. Step number 7 out of a maximum of 81 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 DE= -2.59D-05 DEPred=-3.01D-05 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4133D+00 3.2609D-01 Trust test= 8.62D-01 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00088 0.00787 0.01011 0.01302 0.01507 Eigenvalues --- 0.01945 0.02288 0.03490 0.03987 0.05322 Eigenvalues --- 0.05525 0.09538 0.09635 0.09744 0.12289 Eigenvalues --- 0.15786 0.15989 0.16000 0.16132 0.21340 Eigenvalues --- 0.21438 0.22000 0.27912 0.28366 0.30011 Eigenvalues --- 0.35727 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37486 0.38872 0.39564 0.51128 Eigenvalues --- 0.81177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.33049310D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01669 0.11296 -0.07758 -0.05207 Iteration 1 RMS(Cart)= 0.00912383 RMS(Int)= 0.00012357 Iteration 2 RMS(Cart)= 0.00004933 RMS(Int)= 0.00011693 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011693 ClnCor: largest displacement from symmetrization is 8.28D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R2 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R3 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R4 2.87169 0.00055 -0.00008 0.00209 0.00190 2.87359 R5 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R6 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R7 2.80331 0.00014 -0.00022 0.00037 0.00011 2.80342 R8 2.12275 0.00001 0.00025 0.00005 0.00030 2.12305 R9 2.12766 0.00015 -0.00040 0.00064 0.00024 2.12790 R10 2.53761 0.00008 0.00011 -0.00032 -0.00016 2.53746 R11 2.07882 0.00007 0.00008 0.00025 0.00033 2.07914 R12 2.73987 -0.00006 0.00032 -0.00127 -0.00084 2.73902 R13 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 R14 2.07791 0.00008 -0.00015 0.00032 0.00017 2.07807 A1 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A2 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A3 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A4 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A5 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A6 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A7 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A8 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A9 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A10 1.99725 -0.00006 0.00240 -0.00018 0.00174 1.99899 A11 1.90047 0.00005 -0.00062 0.00034 -0.00010 1.90037 A12 1.90925 -0.00001 0.00029 -0.00052 -0.00014 1.90911 A13 1.91106 -0.00002 -0.00169 -0.00013 -0.00167 1.90939 A14 1.87942 0.00001 -0.00012 -0.00018 -0.00017 1.87924 A15 1.86163 0.00003 -0.00041 0.00072 0.00025 1.86188 A16 2.13608 -0.00001 0.00161 0.00005 0.00140 2.13748 A17 2.02227 0.00002 -0.00097 0.00012 -0.00072 2.02155 A18 2.12428 -0.00001 -0.00064 -0.00016 -0.00067 2.12360 A19 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A20 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A21 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 A22 2.10283 0.00007 0.00013 0.00046 0.00047 2.10330 A23 2.12986 -0.00005 -0.00023 -0.00029 -0.00046 2.12940 A24 2.05049 -0.00002 0.00009 -0.00016 0.00000 2.05049 D1 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D2 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D3 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D4 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D5 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D6 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D7 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D8 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D9 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D10 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D11 0.46606 -0.00003 -0.01636 -0.00185 -0.01821 0.44785 D12 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D13 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D14 -1.64413 0.00001 -0.01801 -0.00111 -0.01908 -1.66320 D15 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D16 2.52887 0.00004 -0.01965 -0.00037 -0.01994 2.50893 D17 2.61072 -0.00005 -0.01733 -0.00188 -0.01924 2.59148 D18 -1.52781 -0.00008 -0.01830 -0.00190 -0.02027 -1.54808 D19 0.50053 -0.00002 -0.01898 -0.00114 -0.02010 0.48043 D20 -0.33722 0.00003 0.01180 0.00157 0.01343 -0.32380 D21 2.83968 0.00004 0.01195 0.00136 0.01334 2.85301 D22 -2.47614 0.00002 0.01216 0.00135 0.01360 -2.46255 D23 0.70076 0.00003 0.01231 0.00114 0.01350 0.71426 D24 1.78937 -0.00001 0.01362 0.00066 0.01427 1.80364 D25 -1.31691 0.00000 0.01376 0.00045 0.01418 -1.30274 D26 0.03146 -0.00003 -0.00133 -0.00091 -0.00223 0.02923 D27 -3.11412 0.00005 0.00008 0.00161 0.00168 -3.11244 D28 3.13570 -0.00004 -0.00149 -0.00068 -0.00213 3.13357 D29 -0.00987 0.00003 -0.00008 0.00184 0.00178 -0.00810 D30 0.13786 0.00006 -0.00455 0.00068 -0.00389 0.13396 D31 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D32 -2.99993 -0.00001 -0.00590 -0.00172 -0.00763 -3.00756 D33 0.14547 -0.00009 -0.00725 -0.00413 -0.01137 0.13411 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000084 0.000300 YES Maximum Displacement 0.031189 0.001800 NO RMS Displacement 0.009121 0.001200 NO Predicted change in Energy=-6.080192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386484 -0.768178 0.069894 2 6 0 -2.911213 -0.858914 -0.057093 3 6 0 -2.192252 0.480890 -0.038183 4 6 0 -2.920313 1.560679 0.672285 5 6 0 -4.236448 1.494099 0.929913 6 6 0 -5.003048 0.325153 0.546857 7 1 0 -1.179713 0.343631 0.428835 8 1 0 -2.533821 -1.497559 0.790060 9 1 0 -2.650948 -1.397835 -1.007887 10 1 0 -4.948761 -1.668499 -0.219561 11 1 0 -2.321534 2.441608 0.947866 12 1 0 -4.773851 2.310854 1.433284 13 1 0 -6.095469 0.374246 0.662959 14 1 0 -2.016361 0.825602 -1.095631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483503 0.000000 3 C 2.527154 1.520637 0.000000 4 C 2.817110 2.527154 1.483503 0.000000 5 C 2.424880 2.875256 2.478415 1.342764 0.000000 6 C 1.342764 2.478415 2.875256 2.424880 1.449429 7 H 3.412966 2.163408 1.123469 2.137794 3.304283 8 H 2.117308 1.126038 2.171846 3.084813 3.445071 9 H 2.137794 1.123469 2.163408 3.412966 3.825200 10 H 1.100235 2.198505 3.500159 3.916323 3.439580 11 H 3.916323 3.500159 2.198505 1.100235 2.136584 12 H 3.389591 3.967124 3.489791 2.139506 1.099670 13 H 2.139506 3.489791 3.967124 3.389591 2.186617 14 H 3.084813 2.171846 1.126038 2.117308 3.078718 6 7 8 9 10 6 C 0.000000 7 H 3.825200 0.000000 8 H 3.078718 2.313887 0.000000 9 H 3.304283 2.694700 1.804515 0.000000 10 H 2.136584 4.321436 2.623068 2.444311 0.000000 11 H 3.439580 2.444311 3.948039 4.321436 5.015794 12 H 2.186617 4.218615 4.464917 4.921423 4.312510 13 H 1.099670 4.921423 4.025561 4.218615 2.503316 14 H 3.445071 1.804515 3.036557 2.313887 3.948039 11 12 13 14 11 H 0.000000 12 H 2.503316 0.000000 13 H 4.312510 2.467899 0.000000 14 H 2.623068 4.025561 4.464917 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.026314 1.408309 0.117558 2 6 0 -0.175615 0.739759 -1.198319 3 6 0 0.175615 -0.739759 -1.198319 4 6 0 0.026314 -1.408309 0.117558 5 6 0 -0.026314 -0.724236 1.271808 6 6 0 0.026314 0.724236 1.271808 7 1 0 -0.463380 -1.265161 -1.958465 8 1 0 -1.244145 0.870214 -1.528751 9 1 0 0.463380 1.265161 -1.958465 10 1 0 0.004640 2.507893 0.095758 11 1 0 -0.004640 -2.507893 0.095758 12 1 0 -0.110063 -1.229031 2.245174 13 1 0 0.110063 1.229031 2.245174 14 1 0 1.244145 -0.870214 -1.528751 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491589 5.0376771 2.6575096 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7408749517 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001204 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=4.96D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277123541038E-01 A.U. after 10 cycles NFock= 9 Conv=0.27D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000081895 -0.000083852 -0.000003589 2 6 -0.000006243 0.000053356 -0.000132624 3 6 0.000028420 -0.000065138 0.000124195 4 6 0.000097269 -0.000011329 -0.000064509 5 6 -0.000005100 0.000104267 -0.000058353 6 6 -0.000048609 -0.000075734 0.000078766 7 1 -0.000085481 -0.000021751 0.000003652 8 1 0.000024770 0.000033280 0.000023617 9 1 -0.000020097 0.000077839 0.000036476 10 1 0.000012225 0.000000902 -0.000015079 11 1 0.000012275 -0.000013917 0.000005767 12 1 -0.000011705 0.000030857 0.000046023 13 1 -0.000052206 0.000003095 -0.000021732 14 1 -0.000027415 -0.000031875 -0.000022611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132624 RMS 0.000054417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000148886 RMS 0.000038762 Search for a local minimum. Step number 8 out of a maximum of 81 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 DE= -5.66D-06 DEPred=-6.08D-06 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 7.74D-02 DXNew= 2.4133D+00 2.3222D-01 Trust test= 9.32D-01 RLast= 7.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00068 0.00787 0.01012 0.01301 0.01532 Eigenvalues --- 0.01944 0.02409 0.03482 0.04019 0.05319 Eigenvalues --- 0.05546 0.09555 0.09742 0.09764 0.12302 Eigenvalues --- 0.15837 0.15990 0.16000 0.16141 0.21391 Eigenvalues --- 0.21464 0.22000 0.27917 0.28363 0.32348 Eigenvalues --- 0.35985 0.37200 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38332 0.39453 0.40952 0.51141 Eigenvalues --- 0.80460 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.54799169D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82112 0.29066 -0.03708 -0.06779 -0.00691 Iteration 1 RMS(Cart)= 0.00334695 RMS(Int)= 0.00004877 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00004844 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004844 ClnCor: largest displacement from symmetrization is 2.38D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R2 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R3 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R4 2.87359 -0.00015 -0.00030 0.00003 -0.00032 2.87327 R5 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R6 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R7 2.80342 -0.00006 -0.00014 -0.00014 -0.00030 2.80312 R8 2.12305 -0.00007 0.00023 -0.00026 -0.00004 2.12301 R9 2.12790 0.00001 -0.00025 0.00028 0.00003 2.12793 R10 2.53746 0.00008 0.00007 -0.00002 0.00008 2.53753 R11 2.07914 0.00000 0.00011 -0.00004 0.00007 2.07922 R12 2.73902 0.00014 0.00019 -0.00002 0.00021 2.73924 R13 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 R14 2.07807 0.00005 0.00003 0.00009 0.00013 2.07820 A1 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A2 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A3 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A4 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A5 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A6 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A7 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A8 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A9 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A10 1.99899 0.00006 0.00099 0.00010 0.00089 1.99987 A11 1.90037 -0.00003 -0.00023 -0.00016 -0.00032 1.90006 A12 1.90911 -0.00005 -0.00011 -0.00028 -0.00035 1.90877 A13 1.90939 0.00000 -0.00058 0.00006 -0.00046 1.90893 A14 1.87924 0.00000 -0.00011 0.00008 0.00003 1.87927 A15 1.86188 0.00003 -0.00002 0.00021 0.00017 1.86205 A16 2.13748 -0.00001 0.00068 -0.00007 0.00050 2.13797 A17 2.02155 -0.00001 -0.00040 -0.00003 -0.00038 2.02117 A18 2.12360 0.00002 -0.00026 0.00011 -0.00010 2.12350 A19 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A20 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A21 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 A22 2.10330 -0.00003 0.00001 0.00006 0.00002 2.10332 A23 2.12940 0.00001 -0.00010 -0.00003 -0.00010 2.12930 A24 2.05049 0.00003 0.00009 -0.00004 0.00008 2.05056 D1 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D2 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D3 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D4 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D5 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D6 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D7 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D8 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D9 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D10 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D11 0.44785 -0.00002 -0.00668 -0.00039 -0.00707 0.44078 D12 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D13 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D14 -1.66320 -0.00001 -0.00712 -0.00035 -0.00745 -1.67066 D15 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D16 2.50893 -0.00001 -0.00757 -0.00031 -0.00784 2.50109 D17 2.59148 -0.00001 -0.00691 -0.00036 -0.00729 2.58419 D18 -1.54808 0.00000 -0.00714 -0.00033 -0.00750 -1.55558 D19 0.48043 -0.00001 -0.00735 -0.00032 -0.00767 0.47276 D20 -0.32380 0.00002 0.00461 0.00026 0.00489 -0.31891 D21 2.85301 0.00001 0.00398 0.00036 0.00435 2.85736 D22 -2.46255 0.00003 0.00464 0.00035 0.00502 -2.45752 D23 0.71426 0.00001 0.00401 0.00045 0.00448 0.71874 D24 1.80364 -0.00001 0.00503 0.00003 0.00505 1.80869 D25 -1.30274 -0.00003 0.00440 0.00012 0.00451 -1.29823 D26 0.02923 0.00001 0.00004 0.00011 0.00016 0.02938 D27 -3.11244 -0.00002 -0.00078 0.00002 -0.00076 -3.11320 D28 3.13357 0.00002 0.00071 0.00000 0.00073 3.13430 D29 -0.00810 -0.00001 -0.00011 -0.00008 -0.00019 -0.00829 D30 0.13396 -0.00004 -0.00266 -0.00031 -0.00297 0.13099 D31 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D32 -3.00756 -0.00001 -0.00187 -0.00022 -0.00209 -3.00965 D33 0.13411 0.00002 -0.00108 -0.00014 -0.00121 0.13289 Item Value Threshold Converged? Maximum Force 0.000149 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.011617 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-9.768320D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386475 -0.768577 0.071375 2 6 0 -2.911602 -0.858582 -0.058865 3 6 0 -2.191711 0.480477 -0.036469 4 6 0 -2.920801 1.561333 0.670985 5 6 0 -4.237001 1.494976 0.928550 6 6 0 -5.003197 0.324649 0.548487 7 1 0 -1.181425 0.341927 0.434983 8 1 0 -2.532412 -1.500503 0.785023 9 1 0 -2.653644 -1.393790 -1.012359 10 1 0 -4.948580 -1.669583 -0.216424 11 1 0 -2.322326 2.443017 0.944960 12 1 0 -4.774566 2.312644 1.430412 13 1 0 -6.095559 0.372884 0.666137 14 1 0 -2.010919 0.824906 -1.093199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483345 0.000000 3 C 2.527599 1.520469 0.000000 4 C 2.817129 2.527599 1.483345 0.000000 5 C 2.425029 2.875919 2.478645 1.342805 0.000000 6 C 1.342805 2.478645 2.875919 2.425029 1.449541 7 H 3.411418 2.163012 1.123450 2.137305 3.302979 8 H 2.117205 1.126053 2.171453 3.088477 3.449510 9 H 2.137305 1.123450 2.163012 3.411418 3.823495 10 H 1.100274 2.198142 3.500781 3.916402 3.439730 11 H 3.916402 3.500781 2.198142 1.100274 2.136594 12 H 3.389915 3.968030 3.489945 2.139543 1.099738 13 H 2.139543 3.489945 3.968030 3.389915 2.186821 14 H 3.088477 2.171453 1.126053 2.117205 3.080893 6 7 8 9 10 6 C 0.000000 7 H 3.823495 0.000000 8 H 3.080893 2.311329 0.000000 9 H 3.302979 2.697210 1.804624 0.000000 10 H 2.136594 4.319949 2.620944 2.444649 0.000000 11 H 3.439730 2.444649 3.952350 4.319949 5.015925 12 H 2.186821 4.217258 4.470332 4.919664 4.312827 13 H 1.099738 4.919664 4.027372 4.217258 2.503227 14 H 3.449510 1.804624 3.034337 2.311329 3.952350 11 12 13 14 11 H 0.000000 12 H 2.503227 0.000000 13 H 4.312827 2.468158 0.000000 14 H 2.620944 4.027372 4.470332 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025732 1.408329 0.117705 2 6 0 -0.172706 0.740357 -1.198549 3 6 0 0.172706 -0.740357 -1.198549 4 6 0 0.025732 -1.408329 0.117705 5 6 0 -0.025732 -0.724314 1.272087 6 6 0 0.025732 0.724314 1.272087 7 1 0 -0.471249 -1.263590 -1.955972 8 1 0 -1.239500 0.874894 -1.532983 9 1 0 0.471249 1.263590 -1.955972 10 1 0 0.005057 2.507958 0.095984 11 1 0 -0.005057 -2.507958 0.095984 12 1 0 -0.108489 -1.229301 2.245515 13 1 0 0.108489 1.229301 2.245515 14 1 0 1.239500 -0.874894 -1.532983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1491138 5.0370385 2.6565388 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7368076816 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000584 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 13 Cut=1.00D-07 Err=1.55D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277114658009E-01 A.U. after 9 cycles NFock= 8 Conv=0.44D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000041207 -0.000004357 0.000032051 2 6 0.000002272 -0.000036119 -0.000082232 3 6 0.000071626 -0.000003140 0.000054144 4 6 -0.000030391 0.000042393 -0.000004837 5 6 0.000005906 -0.000022274 -0.000002295 6 6 0.000020184 0.000008413 -0.000007622 7 1 -0.000023902 0.000002622 -0.000005870 8 1 0.000007055 -0.000000023 0.000012673 9 1 -0.000008430 0.000014555 0.000018159 10 1 0.000003598 0.000009013 0.000002610 11 1 -0.000006657 -0.000007387 -0.000001447 12 1 0.000000017 -0.000003974 -0.000001619 13 1 0.000003829 0.000001931 0.000000157 14 1 -0.000003900 -0.000001652 -0.000013872 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082232 RMS 0.000024196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030539 RMS 0.000009653 Search for a local minimum. Step number 9 out of a maximum of 81 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 DE= -8.88D-07 DEPred=-9.77D-07 R= 9.09D-01 Trust test= 9.09D-01 RLast= 2.82D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00067 0.00786 0.01010 0.01301 0.01532 Eigenvalues --- 0.01944 0.02520 0.03479 0.03958 0.05319 Eigenvalues --- 0.05619 0.09562 0.09732 0.09824 0.12309 Eigenvalues --- 0.15857 0.15990 0.16000 0.16157 0.21409 Eigenvalues --- 0.21427 0.22000 0.27919 0.28541 0.33407 Eigenvalues --- 0.35684 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38551 0.39504 0.44255 0.51145 Eigenvalues --- 0.81049 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.74679766D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15538 -0.03908 -0.08440 -0.02730 -0.00461 Iteration 1 RMS(Cart)= 0.00224186 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000771 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000771 ClnCor: largest displacement from symmetrization is 9.50D-14 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R2 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R3 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R4 2.87327 0.00003 0.00020 -0.00007 0.00012 2.87339 R5 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R6 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R7 2.80312 0.00003 -0.00004 0.00005 0.00000 2.80312 R8 2.12301 -0.00002 0.00007 -0.00009 -0.00002 2.12299 R9 2.12793 0.00001 0.00001 0.00001 0.00002 2.12795 R10 2.53753 -0.00001 -0.00002 -0.00004 -0.00005 2.53748 R11 2.07922 -0.00001 0.00008 -0.00006 0.00002 2.07923 R12 2.73924 -0.00002 -0.00011 -0.00003 -0.00013 2.73910 R13 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 R14 2.07820 0.00000 0.00005 -0.00004 0.00001 2.07822 A1 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A2 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A3 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A4 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A5 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A6 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A7 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A8 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A9 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A10 1.99987 0.00000 0.00049 0.00006 0.00051 2.00039 A11 1.90006 0.00001 -0.00008 0.00004 -0.00002 1.90003 A12 1.90877 -0.00001 -0.00011 -0.00011 -0.00021 1.90855 A13 1.90893 0.00001 -0.00036 0.00011 -0.00024 1.90869 A14 1.87927 0.00000 -0.00004 -0.00005 -0.00008 1.87919 A15 1.86205 0.00000 0.00008 -0.00006 0.00001 1.86206 A16 2.13797 -0.00001 0.00036 -0.00001 0.00033 2.13830 A17 2.02117 0.00000 -0.00020 0.00000 -0.00019 2.02098 A18 2.12350 0.00000 -0.00015 0.00001 -0.00012 2.12338 A19 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A20 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A21 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 A22 2.10332 0.00001 0.00008 0.00002 0.00010 2.10342 A23 2.12930 0.00000 -0.00010 0.00002 -0.00007 2.12923 A24 2.05056 -0.00001 0.00002 -0.00005 -0.00002 2.05054 D1 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D2 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D3 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D4 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D5 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D6 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D7 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D8 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D9 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D10 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D11 0.44078 -0.00002 -0.00453 -0.00038 -0.00491 0.43587 D12 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D13 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D14 -1.67066 -0.00001 -0.00472 -0.00028 -0.00500 -1.67566 D15 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D16 2.50109 0.00000 -0.00491 -0.00018 -0.00509 2.49600 D17 2.58419 -0.00001 -0.00471 -0.00017 -0.00488 2.57931 D18 -1.55558 0.00000 -0.00489 0.00004 -0.00485 -1.56043 D19 0.47276 0.00000 -0.00490 -0.00007 -0.00497 0.46778 D20 -0.31891 0.00001 0.00321 0.00035 0.00357 -0.31534 D21 2.85736 0.00001 0.00287 0.00026 0.00313 2.86049 D22 -2.45752 0.00000 0.00324 0.00018 0.00342 -2.45410 D23 0.71874 0.00000 0.00289 0.00008 0.00298 0.72173 D24 1.80869 0.00000 0.00336 0.00022 0.00358 1.81227 D25 -1.29823 -0.00001 0.00302 0.00012 0.00314 -1.29509 D26 0.02938 0.00000 -0.00019 -0.00023 -0.00043 0.02896 D27 -3.11320 0.00000 -0.00016 -0.00014 -0.00030 -3.11350 D28 3.13430 0.00000 0.00017 -0.00013 0.00004 3.13433 D29 -0.00829 0.00000 0.00020 -0.00004 0.00016 -0.00813 D30 0.13099 0.00000 -0.00147 0.00015 -0.00132 0.12967 D31 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D32 -3.00965 0.00000 -0.00150 0.00006 -0.00144 -3.01109 D33 0.13289 0.00000 -0.00153 -0.00003 -0.00156 0.13133 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007656 0.001800 NO RMS Displacement 0.002242 0.001200 NO Predicted change in Energy=-1.813927D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386533 -0.768825 0.072372 2 6 0 -2.911839 -0.858469 -0.060135 3 6 0 -2.191214 0.480226 -0.035298 4 6 0 -2.921171 1.561808 0.670151 5 6 0 -4.237327 1.495395 0.927782 6 6 0 -5.003230 0.324421 0.549392 7 1 0 -1.182390 0.340942 0.439034 8 1 0 -2.531565 -1.502620 0.781578 9 1 0 -2.655456 -1.391329 -1.015355 10 1 0 -4.948652 -1.670239 -0.214155 11 1 0 -2.323075 2.444109 0.943004 12 1 0 -4.775114 2.313682 1.428411 13 1 0 -6.095485 0.372098 0.668319 14 1 0 -2.007165 0.824580 -1.091503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.528072 1.520533 0.000000 4 C 2.817175 2.528072 1.483346 0.000000 5 C 2.425011 2.876382 2.478845 1.342778 0.000000 6 C 1.342778 2.478845 2.876382 2.425011 1.449471 7 H 3.410653 2.163042 1.123440 2.137122 3.302163 8 H 2.117152 1.126064 2.171360 3.091105 3.452405 9 H 2.137122 1.123440 2.163042 3.410653 3.822470 10 H 1.100283 2.198021 3.501421 3.916478 3.439657 11 H 3.916478 3.501421 2.198021 1.100283 2.136505 12 H 3.389939 3.968640 3.490064 2.139481 1.099744 13 H 2.139481 3.490064 3.968640 3.389939 2.186748 14 H 3.091105 2.171360 1.126064 2.117152 3.082389 6 7 8 9 10 6 C 0.000000 7 H 3.822470 0.000000 8 H 3.082389 2.310050 0.000000 9 H 3.302163 2.699247 1.804634 0.000000 10 H 2.136505 4.319286 2.619521 2.445089 0.000000 11 H 3.439657 2.445089 3.955527 4.319286 5.016027 12 H 2.186748 4.216425 4.473932 4.918541 4.312744 13 H 1.099744 4.918541 4.028515 4.216425 2.503024 14 H 3.452405 1.804634 3.033032 2.310050 3.955527 11 12 13 14 11 H 0.000000 12 H 2.503024 0.000000 13 H 4.312744 2.467968 0.000000 14 H 2.619521 4.028515 4.473932 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 6 0 -0.170798 0.740833 -1.198776 3 6 0 0.170798 -0.740833 -1.198776 4 6 0 0.025470 -1.408357 0.117889 5 6 0 -0.025470 -0.724288 1.272231 6 6 0 0.025470 0.724288 1.272231 7 1 0 -0.476304 -1.262782 -1.954385 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954385 10 1 0 0.004988 2.508008 0.096402 11 1 0 -0.004988 -2.508008 0.096402 12 1 0 -0.107287 -1.229311 2.245727 13 1 0 0.107287 1.229311 2.245727 14 1 0 1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 Standard basis: VSTO-6G (5D, 7F) There are 16 symmetry adapted cartesian basis functions of A symmetry. There are 16 symmetry adapted cartesian basis functions of B symmetry. There are 16 symmetry adapted basis functions of A symmetry. There are 16 symmetry adapted basis functions of B symmetry. 32 basis functions, 192 primitive gaussians, 32 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 131.7332234778 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= 32 RedAO= T EigKep= 7.07D-01 NBF= 16 16 NBsUse= 32 1.00D-06 EigRej= -1.00D+00 NBFU= 16 16 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am5713\Desktop\Computational TS\Maleic Anhydride\Cyclohexadiene AM1 opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000358 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=893400. 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. Fock symm off for IB=2 I1= 1 I= 17 J= 7 Cut=1.00D-07 Err=1.06D-04 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.277112874282E-01 A.U. after 9 cycles NFock= 8 Conv=0.34D-08 -V/T= 1.0014 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000003305 -0.000004343 -0.000005142 2 6 -0.000009126 -0.000000193 -0.000012043 3 6 0.000002893 0.000003504 0.000014412 4 6 0.000004646 0.000003631 0.000004632 5 6 0.000007573 0.000007635 -0.000004759 6 6 -0.000000107 -0.000011601 0.000001922 7 1 -0.000009035 0.000003907 -0.000004178 8 1 0.000001951 -0.000008114 0.000004134 9 1 -0.000004314 0.000003185 0.000009252 10 1 0.000004364 0.000002368 0.000002646 11 1 -0.000001420 -0.000003933 -0.000003765 12 1 -0.000000346 -0.000002682 0.000000481 13 1 0.000001602 0.000002015 -0.000000959 14 1 0.000004624 0.000004621 -0.000006633 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014412 RMS 0.000005620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010362 RMS 0.000003534 Search for a local minimum. Step number 10 out of a maximum of 81 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 DE= -1.78D-07 DEPred=-1.81D-07 R= 9.83D-01 Trust test= 9.83D-01 RLast= 1.90D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00064 0.00786 0.01014 0.01301 0.01540 Eigenvalues --- 0.01944 0.02538 0.03476 0.03984 0.05318 Eigenvalues --- 0.05648 0.09566 0.09800 0.09910 0.12313 Eigenvalues --- 0.15863 0.15990 0.16000 0.16148 0.21349 Eigenvalues --- 0.21422 0.22000 0.27921 0.28742 0.33522 Eigenvalues --- 0.35139 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.38026 0.39475 0.44982 0.51148 Eigenvalues --- 0.79803 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.76543609D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.95331 0.11034 -0.03992 -0.02152 -0.00221 Iteration 1 RMS(Cart)= 0.00038714 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000098 ClnCor: largest displacement from symmetrization is 3.30D-14 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R2 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R3 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R4 2.87339 0.00001 0.00002 0.00002 0.00004 2.87343 R5 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R6 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R7 2.80312 -0.00001 -0.00002 -0.00002 -0.00004 2.80308 R8 2.12299 -0.00001 0.00001 -0.00002 -0.00002 2.12298 R9 2.12795 0.00001 0.00001 0.00002 0.00003 2.12798 R10 2.53748 0.00000 0.00000 -0.00001 -0.00001 2.53747 R11 2.07923 0.00000 0.00001 -0.00002 0.00000 2.07923 R12 2.73910 0.00001 0.00000 0.00002 0.00001 2.73911 R13 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 R14 2.07822 0.00000 0.00001 -0.00001 0.00000 2.07822 A1 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A2 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A3 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A4 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A5 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A6 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A7 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A8 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A9 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A10 2.00039 0.00000 0.00008 0.00002 0.00009 2.00048 A11 1.90003 0.00000 -0.00002 0.00002 0.00000 1.90004 A12 1.90855 0.00000 -0.00002 0.00003 0.00001 1.90856 A13 1.90869 0.00000 -0.00006 -0.00001 -0.00007 1.90862 A14 1.87919 0.00000 0.00000 -0.00002 -0.00001 1.87918 A15 1.86206 0.00000 0.00002 -0.00005 -0.00003 1.86203 A16 2.13830 0.00000 0.00006 -0.00002 0.00004 2.13834 A17 2.02098 0.00000 -0.00003 -0.00001 -0.00004 2.02094 A18 2.12338 0.00000 -0.00002 0.00002 0.00000 2.12338 A19 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A20 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A21 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 A22 2.10342 0.00000 0.00001 0.00001 0.00002 2.10344 A23 2.12923 0.00000 -0.00002 0.00001 -0.00001 2.12922 A24 2.05054 0.00000 0.00001 -0.00002 -0.00002 2.05052 D1 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D2 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D3 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D4 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D5 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D6 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D7 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D8 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D9 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D10 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D11 0.43587 0.00000 -0.00072 -0.00007 -0.00079 0.43508 D12 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D13 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D14 -1.67566 0.00000 -0.00076 -0.00008 -0.00084 -1.67650 D15 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D16 2.49600 0.00000 -0.00080 -0.00009 -0.00089 2.49511 D17 2.57931 0.00000 -0.00076 -0.00005 -0.00081 2.57850 D18 -1.56043 0.00000 -0.00080 -0.00003 -0.00083 -1.56126 D19 0.46778 0.00000 -0.00080 -0.00006 -0.00086 0.46693 D20 -0.31534 0.00000 0.00051 0.00004 0.00054 -0.31479 D21 2.86049 0.00000 0.00047 0.00010 0.00057 2.86106 D22 -2.45410 0.00000 0.00052 0.00000 0.00053 -2.45357 D23 0.72173 0.00000 0.00049 0.00006 0.00055 0.72228 D24 1.81227 0.00000 0.00054 0.00007 0.00061 1.81288 D25 -1.29509 0.00000 0.00050 0.00013 0.00064 -1.29445 D26 0.02896 0.00000 -0.00002 0.00004 0.00002 0.02898 D27 -3.11350 0.00000 -0.00001 -0.00003 -0.00005 -3.11355 D28 3.13433 0.00000 0.00002 -0.00003 -0.00001 3.13433 D29 -0.00813 0.00000 0.00002 -0.00010 -0.00008 -0.00820 D30 0.12967 0.00000 -0.00025 -0.00008 -0.00033 0.12934 D31 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D32 -3.01109 0.00000 -0.00026 -0.00001 -0.00027 -3.01136 D33 0.13133 0.00000 -0.00026 0.00006 -0.00020 0.13113 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001302 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-6.451874D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4833 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3428 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1003 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5205 -DE/DX = 0.0 ! ! R5 R(2,8) 1.1261 -DE/DX = 0.0 ! ! R6 R(2,9) 1.1234 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4833 -DE/DX = 0.0 ! ! R8 R(3,7) 1.1234 -DE/DX = 0.0 ! ! R9 R(3,14) 1.1261 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3428 -DE/DX = 0.0 ! ! R11 R(4,11) 1.1003 -DE/DX = 0.0 ! ! R12 R(5,6) 1.4495 -DE/DX = 0.0 ! ! R13 R(5,12) 1.0997 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,6) 122.5156 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.7937 -DE/DX = 0.0 ! ! A3 A(6,1,10) 121.6608 -DE/DX = 0.0 ! ! A4 A(1,2,3) 114.6138 -DE/DX = 0.0 ! ! A5 A(1,2,8) 107.6697 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.3598 -DE/DX = 0.0 ! ! A7 A(3,2,8) 109.3521 -DE/DX = 0.0 ! ! A8 A(3,2,9) 108.8639 -DE/DX = 0.0 ! ! A9 A(8,2,9) 106.6883 -DE/DX = 0.0 ! ! A10 A(2,3,4) 114.6138 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.8639 -DE/DX = 0.0 ! ! A12 A(2,3,14) 109.3521 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.3598 -DE/DX = 0.0 ! ! A14 A(4,3,14) 107.6697 -DE/DX = 0.0 ! ! A15 A(7,3,14) 106.6883 -DE/DX = 0.0 ! ! A16 A(3,4,5) 122.5156 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.7937 -DE/DX = 0.0 ! ! A18 A(5,4,11) 121.6608 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.5171 -DE/DX = 0.0 ! ! A20 A(4,5,12) 121.9957 -DE/DX = 0.0 ! ! A21 A(6,5,12) 117.4872 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.5171 -DE/DX = 0.0 ! ! A23 A(1,6,13) 121.9957 -DE/DX = 0.0 ! ! A24 A(5,6,13) 117.4872 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -18.0674 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 103.8353 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -140.6097 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 163.8941 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) -74.2032 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) 41.3519 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 1.6591 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.3906 -DE/DX = 0.0 ! ! D9 D(10,1,6,5) 179.5841 -DE/DX = 0.0 ! ! D10 D(10,1,6,13) -0.4656 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 24.9734 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 147.7835 -DE/DX = 0.0 ! ! D13 D(1,2,3,14) -96.0081 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -96.0081 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 26.8021 -DE/DX = 0.0 ! ! D16 D(8,2,3,14) 143.0105 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 147.7835 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -89.4063 -DE/DX = 0.0 ! ! D19 D(9,2,3,14) 26.8021 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -18.0674 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 163.8941 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -140.6097 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 41.3519 -DE/DX = 0.0 ! ! D24 D(14,3,4,5) 103.8353 -DE/DX = 0.0 ! ! D25 D(14,3,4,11) -74.2032 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) 1.6591 -DE/DX = 0.0 ! ! D27 D(3,4,5,12) -178.3906 -DE/DX = 0.0 ! ! D28 D(11,4,5,6) 179.5841 -DE/DX = 0.0 ! ! D29 D(11,4,5,12) -0.4656 -DE/DX = 0.0 ! ! D30 D(4,5,6,1) 7.4298 -DE/DX = 0.0 ! ! D31 D(4,5,6,13) -172.5227 -DE/DX = 0.0 ! ! D32 D(12,5,6,1) -172.5227 -DE/DX = 0.0 ! ! D33 D(12,5,6,13) 7.5248 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -4.386533 -0.768825 0.072372 2 6 0 -2.911839 -0.858469 -0.060135 3 6 0 -2.191214 0.480226 -0.035298 4 6 0 -2.921171 1.561808 0.670151 5 6 0 -4.237327 1.495395 0.927782 6 6 0 -5.003230 0.324421 0.549392 7 1 0 -1.182390 0.340942 0.439034 8 1 0 -2.531565 -1.502620 0.781578 9 1 0 -2.655456 -1.391329 -1.015355 10 1 0 -4.948652 -1.670239 -0.214155 11 1 0 -2.323075 2.444109 0.943004 12 1 0 -4.775114 2.313682 1.428411 13 1 0 -6.095485 0.372098 0.668319 14 1 0 -2.007165 0.824580 -1.091503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483346 0.000000 3 C 2.528072 1.520533 0.000000 4 C 2.817175 2.528072 1.483346 0.000000 5 C 2.425011 2.876382 2.478845 1.342778 0.000000 6 C 1.342778 2.478845 2.876382 2.425011 1.449471 7 H 3.410653 2.163042 1.123440 2.137122 3.302163 8 H 2.117152 1.126064 2.171360 3.091105 3.452405 9 H 2.137122 1.123440 2.163042 3.410653 3.822470 10 H 1.100283 2.198021 3.501421 3.916478 3.439657 11 H 3.916478 3.501421 2.198021 1.100283 2.136505 12 H 3.389939 3.968640 3.490064 2.139481 1.099744 13 H 2.139481 3.490064 3.968640 3.389939 2.186748 14 H 3.091105 2.171360 1.126064 2.117152 3.082389 6 7 8 9 10 6 C 0.000000 7 H 3.822470 0.000000 8 H 3.082389 2.310050 0.000000 9 H 3.302163 2.699247 1.804634 0.000000 10 H 2.136505 4.319286 2.619521 2.445089 0.000000 11 H 3.439657 2.445089 3.955527 4.319286 5.016027 12 H 2.186748 4.216425 4.473932 4.918541 4.312744 13 H 1.099744 4.918541 4.028515 4.216425 2.503024 14 H 3.452405 1.804634 3.033032 2.310050 3.955527 11 12 13 14 11 H 0.000000 12 H 2.503024 0.000000 13 H 4.312744 2.467968 0.000000 14 H 2.619521 4.028515 4.473932 0.000000 Stoichiometry C6H8 Framework group C2[X(C6H8)] Deg. of freedom 19 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025470 1.408357 0.117889 2 6 0 -0.170798 0.740833 -1.198776 3 6 0 0.170798 -0.740833 -1.198776 4 6 0 0.025470 -1.408357 0.117889 5 6 0 -0.025470 -0.724288 1.272231 6 6 0 0.025470 0.724288 1.272231 7 1 0 -0.476304 -1.262782 -1.954385 8 1 0 -1.236442 0.878085 -1.535802 9 1 0 0.476304 1.262782 -1.954385 10 1 0 0.004988 2.508008 0.096402 11 1 0 -0.004988 -2.508008 0.096402 12 1 0 -0.107287 -1.229311 2.245727 13 1 0 0.107287 1.229311 2.245727 14 1 0 1.236442 -0.878085 -1.535802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1489505 5.0364698 2.6558213 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 Alpha occ. eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 Alpha occ. eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 Alpha occ. eigenvalues -- -0.32194 Alpha virt. eigenvalues -- 0.01680 0.08254 0.14003 0.14310 0.14806 Alpha virt. eigenvalues -- 0.15747 0.16059 0.16480 0.17312 0.17697 Alpha virt. eigenvalues -- 0.18118 0.19182 0.19183 0.21390 0.21445 Alpha virt. eigenvalues -- 0.22600 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.42072 -1.15736 -1.15728 -0.87771 -0.83005 1 1 C 1S 0.37849 0.49423 -0.04521 -0.02689 0.39254 2 1PX -0.00255 -0.00607 -0.01138 -0.03595 -0.00063 3 1PY -0.10968 -0.02182 0.01683 0.00780 0.12193 4 1PZ 0.00933 0.02351 -0.21011 -0.30990 -0.01175 5 2 C 1S 0.36581 0.24429 0.43422 0.38405 -0.16144 6 1PX 0.02057 -0.00250 0.01950 -0.04143 -0.00709 7 1PY -0.04871 0.12634 -0.08357 0.17789 0.17072 8 1PZ 0.08391 0.08736 -0.04753 -0.01553 0.18071 9 3 C 1S 0.36581 -0.24429 0.43422 -0.38405 -0.16144 10 1PX -0.02057 -0.00250 -0.01950 -0.04143 0.00709 11 1PY 0.04871 0.12634 0.08357 0.17789 -0.17072 12 1PZ 0.08391 -0.08736 -0.04753 0.01553 0.18071 13 4 C 1S 0.37849 -0.49423 -0.04521 0.02689 0.39254 14 1PX 0.00255 -0.00607 0.01138 -0.03595 0.00063 15 1PY 0.10968 -0.02182 -0.01683 0.00780 -0.12193 16 1PZ 0.00933 -0.02351 -0.21011 0.30990 -0.01175 17 5 C 1S 0.37746 -0.27579 -0.41627 0.30642 -0.22400 18 1PX 0.00631 -0.00617 -0.00296 -0.01221 0.00225 19 1PY 0.04669 0.15882 -0.07619 -0.17023 -0.23994 20 1PZ -0.10473 0.10683 -0.01465 -0.00798 -0.21619 21 6 C 1S 0.37746 0.27579 -0.41627 -0.30642 -0.22400 22 1PX -0.00631 -0.00617 0.00296 -0.01221 -0.00225 23 1PY -0.04669 0.15882 0.07619 -0.17023 0.23994 24 1PZ -0.10473 -0.10683 -0.01465 0.00798 -0.21619 25 7 H 1S 0.10940 -0.09215 0.16719 -0.19004 -0.09113 26 8 H 1S 0.11577 0.08811 0.15759 0.18723 -0.07999 27 9 H 1S 0.10940 0.09215 0.16719 0.19004 -0.09113 28 10 H 1S 0.10098 0.18184 -0.00811 -0.00252 0.23244 29 11 H 1S 0.10098 -0.18184 -0.00811 0.00252 0.23244 30 12 H 1S 0.09867 -0.09664 -0.15186 0.16288 -0.14062 31 13 H 1S 0.09867 0.09664 -0.15186 -0.16288 -0.14062 32 14 H 1S 0.11577 -0.08811 0.15759 -0.18723 -0.07999 6 7 8 9 10 O O O O O Eigenvalues -- -0.63835 -0.61860 -0.56621 -0.54907 -0.51334 1 1 C 1S 0.02680 -0.23778 -0.09711 -0.02350 -0.04877 2 1PX 0.00592 -0.07587 0.20144 0.06139 0.00120 3 1PY 0.34764 -0.17222 -0.04256 -0.03379 0.45957 4 1PZ 0.01956 0.10068 -0.03629 0.40636 -0.01864 5 2 C 1S 0.01740 0.19120 0.07403 0.00923 -0.03554 6 1PX -0.01917 -0.22960 0.42655 0.04899 -0.08180 7 1PY 0.14586 0.00747 0.11883 -0.30313 0.00141 8 1PZ -0.23689 -0.15570 -0.12073 -0.25497 -0.17566 9 3 C 1S 0.01740 -0.19120 -0.07403 0.00923 0.03554 10 1PX 0.01917 -0.22960 0.42655 -0.04899 -0.08180 11 1PY -0.14586 0.00747 0.11883 0.30313 0.00141 12 1PZ -0.23689 0.15570 0.12073 -0.25497 0.17566 13 4 C 1S 0.02680 0.23778 0.09711 -0.02350 0.04877 14 1PX -0.00592 -0.07587 0.20144 -0.06139 0.00120 15 1PY -0.34764 -0.17222 -0.04256 0.03379 0.45957 16 1PZ 0.01956 -0.10068 0.03629 0.40636 0.01864 17 5 C 1S 0.03628 -0.23946 -0.09452 -0.00179 0.02788 18 1PX -0.01565 -0.02788 0.16222 -0.01681 0.02990 19 1PY -0.19426 0.10191 0.03362 -0.34414 0.03047 20 1PZ 0.31751 -0.14930 -0.11194 -0.21435 -0.28710 21 6 C 1S 0.03628 0.23946 0.09452 -0.00179 -0.02788 22 1PX 0.01565 -0.02788 0.16222 0.01681 0.02990 23 1PY 0.19426 0.10191 0.03362 0.34414 0.03047 24 1PZ 0.31751 0.14930 0.11194 -0.21435 0.28710 25 7 H 1S 0.15871 -0.07108 -0.32223 0.04996 -0.04080 26 8 H 1S 0.08531 0.27117 -0.22690 0.00077 0.08691 27 9 H 1S 0.15871 0.07108 0.32223 0.04996 0.04080 28 10 H 1S 0.24206 -0.24030 -0.07850 -0.04601 0.33896 29 11 H 1S 0.24206 0.24030 0.07850 -0.04601 -0.33896 30 12 H 1S 0.26226 -0.23918 -0.14267 -0.02743 -0.19525 31 13 H 1S 0.26226 0.23918 0.14267 -0.02743 0.19525 32 14 H 1S 0.08531 -0.27117 0.22690 0.00077 -0.08691 11 12 13 14 15 O O O O O Eigenvalues -- -0.49095 -0.46149 -0.43089 -0.41917 -0.41667 1 1 C 1S -0.01334 0.02206 0.02021 0.01879 -0.00485 2 1PX -0.00607 0.24432 -0.07132 0.35758 0.03624 3 1PY 0.03578 0.05640 -0.07993 -0.02831 -0.30058 4 1PZ 0.10059 -0.07006 -0.36052 -0.03991 -0.04143 5 2 C 1S -0.06571 -0.00112 -0.00084 0.00961 -0.00020 6 1PX -0.06199 0.44978 0.01782 -0.15984 0.07762 7 1PY 0.33444 -0.05975 0.02771 -0.04234 0.37554 8 1PZ -0.31545 -0.02986 0.36562 0.05164 0.04344 9 3 C 1S -0.06571 -0.00112 0.00084 -0.00961 -0.00020 10 1PX 0.06199 -0.44978 0.01782 -0.15984 -0.07762 11 1PY -0.33444 0.05975 0.02771 -0.04234 -0.37554 12 1PZ -0.31545 -0.02986 -0.36562 -0.05164 0.04344 13 4 C 1S -0.01334 0.02206 -0.02021 -0.01879 -0.00485 14 1PX 0.00607 -0.24432 -0.07132 0.35758 -0.03624 15 1PY -0.03578 -0.05640 -0.07993 -0.02831 0.30058 16 1PZ 0.10059 -0.07006 0.36052 0.03991 -0.04143 17 5 C 1S 0.05047 0.00176 -0.03444 0.00824 -0.00395 18 1PX 0.02411 -0.11014 -0.01741 0.54663 -0.03871 19 1PY 0.25089 0.12117 -0.01463 -0.02552 -0.31812 20 1PZ -0.25022 0.00209 -0.29545 0.03428 0.01666 21 6 C 1S 0.05047 0.00176 0.03444 -0.00824 -0.00395 22 1PX -0.02411 0.11014 -0.01741 0.54663 0.03871 23 1PY -0.25089 -0.12117 -0.01463 -0.02552 0.31812 24 1PZ -0.25022 0.00209 0.29545 -0.03428 0.01666 25 7 H 1S 0.24480 0.22229 0.21389 0.14274 0.18694 26 8 H 1S 0.12736 -0.37644 -0.11568 0.13470 -0.04148 27 9 H 1S 0.24480 0.22229 -0.21389 -0.14274 0.18694 28 10 H 1S 0.02288 0.07445 -0.05829 -0.00367 -0.30374 29 11 H 1S 0.02288 0.07445 0.05829 0.00367 -0.30374 30 12 H 1S -0.25202 -0.03846 -0.26805 0.00741 0.16043 31 13 H 1S -0.25202 -0.03846 0.26805 -0.00741 0.16043 32 14 H 1S 0.12736 -0.37644 0.11568 -0.13470 -0.04148 16 17 18 19 20 O V V V V Eigenvalues -- -0.32194 0.01680 0.08254 0.14003 0.14310 1 1 C 1S -0.00653 -0.00259 0.01483 0.04724 -0.17605 2 1PX 0.50418 0.54827 0.40496 -0.01774 0.03090 3 1PY -0.00819 -0.01577 -0.01426 0.26474 0.11784 4 1PZ -0.03379 -0.04479 -0.02163 0.04699 0.28903 5 2 C 1S -0.01044 0.01743 -0.01447 -0.06488 0.04689 6 1PX -0.15373 0.02503 0.05434 0.12099 0.01066 7 1PY 0.02434 -0.03293 0.02023 0.40739 0.05753 8 1PZ 0.00945 -0.00569 -0.00862 -0.00542 0.42295 9 3 C 1S -0.01044 -0.01743 -0.01447 0.06488 0.04689 10 1PX 0.15373 0.02503 -0.05434 0.12099 -0.01066 11 1PY -0.02434 -0.03293 -0.02023 0.40739 -0.05753 12 1PZ 0.00945 0.00569 -0.00862 0.00542 0.42295 13 4 C 1S -0.00653 0.00259 0.01483 -0.04724 -0.17605 14 1PX -0.50418 0.54827 -0.40496 -0.01774 -0.03090 15 1PY 0.00819 -0.01577 0.01426 0.26474 -0.11784 16 1PZ -0.03379 0.04479 -0.02163 -0.04699 0.28903 17 5 C 1S 0.00091 0.00110 0.00201 0.04705 0.10105 18 1PX -0.40792 -0.41121 0.55644 0.01996 -0.01645 19 1PY 0.01485 0.01310 -0.02002 0.25070 -0.07143 20 1PZ -0.02055 -0.02694 0.04706 -0.02157 0.17228 21 6 C 1S 0.00091 -0.00110 0.00201 -0.04705 0.10105 22 1PX 0.40792 -0.41121 -0.55644 0.01996 0.01645 23 1PY -0.01485 0.01310 0.02002 0.25070 0.07143 24 1PZ -0.02055 0.02694 0.04706 0.02157 0.17228 25 7 H 1S -0.12409 0.09763 -0.07331 0.21314 0.21841 26 8 H 1S 0.19393 0.12400 0.11466 0.11720 0.09295 27 9 H 1S -0.12409 -0.09763 -0.07331 -0.21314 0.21841 28 10 H 1S 0.00211 0.00676 -0.01640 -0.32383 0.03943 29 11 H 1S 0.00211 -0.00676 -0.01640 0.32383 0.03943 30 12 H 1S 0.00858 -0.01223 -0.02092 0.10177 -0.28801 31 13 H 1S 0.00858 0.01223 -0.02092 -0.10177 -0.28801 32 14 H 1S 0.19393 -0.12400 0.11466 -0.11720 0.09295 21 22 23 24 25 V V V V V Eigenvalues -- 0.14806 0.15747 0.16059 0.16480 0.17312 1 1 C 1S -0.14081 0.26038 -0.18819 -0.04921 0.32556 2 1PX -0.11574 -0.04467 0.03113 0.02170 -0.00365 3 1PY -0.07036 -0.03791 -0.21732 0.12973 0.03458 4 1PZ 0.05791 0.00785 0.00908 0.21496 0.01401 5 2 C 1S 0.11090 -0.19142 -0.12541 0.31638 -0.27827 6 1PX 0.43778 0.14392 -0.09512 0.03116 -0.02792 7 1PY -0.09780 -0.19138 -0.07616 -0.31321 -0.22664 8 1PZ 0.02818 -0.05857 0.15898 0.24944 0.03695 9 3 C 1S -0.11090 0.19142 -0.12541 -0.31638 -0.27827 10 1PX 0.43778 0.14392 0.09512 0.03116 0.02792 11 1PY -0.09780 -0.19138 0.07616 -0.31321 0.22664 12 1PZ -0.02818 0.05857 0.15898 -0.24944 0.03695 13 4 C 1S 0.14081 -0.26038 -0.18819 0.04921 0.32556 14 1PX -0.11574 -0.04467 -0.03113 0.02170 0.00365 15 1PY -0.07036 -0.03791 0.21732 0.12973 -0.03458 16 1PZ -0.05791 -0.00785 0.00908 -0.21496 0.01401 17 5 C 1S -0.10128 0.32841 -0.13015 0.19622 -0.14228 18 1PX 0.04445 0.01363 0.05302 0.01498 -0.01246 19 1PY -0.07578 -0.00795 0.07433 0.32468 0.13712 20 1PZ -0.00746 0.05123 -0.20324 -0.09590 0.14755 21 6 C 1S 0.10128 -0.32841 -0.13015 -0.19622 -0.14228 22 1PX 0.04445 0.01363 -0.05302 0.01498 0.01246 23 1PY -0.07578 -0.00795 -0.07433 0.32468 -0.13712 24 1PZ 0.00746 -0.05123 -0.20324 0.09590 0.14755 25 7 H 1S 0.26460 -0.11375 0.26440 -0.03403 0.29979 26 8 H 1S 0.33409 0.26688 0.06126 -0.09567 0.18619 27 9 H 1S -0.26460 0.11375 0.26440 0.03403 0.29979 28 10 H 1S 0.20027 -0.17806 0.35018 -0.07110 -0.27198 29 11 H 1S -0.20027 0.17806 0.35018 0.07110 -0.27198 30 12 H 1S 0.06625 -0.32358 0.31240 0.06303 0.04670 31 13 H 1S -0.06625 0.32358 0.31240 -0.06303 0.04670 32 14 H 1S -0.33409 -0.26688 0.06126 0.09567 0.18619 26 27 28 29 30 V V V V V Eigenvalues -- 0.17697 0.18118 0.19182 0.19183 0.21390 1 1 C 1S 0.03388 -0.06119 -0.20096 -0.07147 0.13096 2 1PX -0.01636 -0.11137 0.03723 0.04492 0.02178 3 1PY -0.05614 0.05093 -0.11686 0.41920 -0.12293 4 1PZ 0.01698 0.02693 0.27243 0.04578 0.43026 5 2 C 1S 0.26911 -0.07410 -0.03655 0.12176 0.17570 6 1PX 0.00016 0.49112 -0.04334 -0.07726 0.02259 7 1PY 0.02671 0.05809 0.33276 0.04762 0.15737 8 1PZ -0.33233 0.05117 0.27977 0.16219 -0.00429 9 3 C 1S -0.26911 -0.07410 0.03655 0.12176 0.17570 10 1PX 0.00016 -0.49112 -0.04334 0.07726 -0.02259 11 1PY 0.02671 -0.05809 0.33276 -0.04762 -0.15737 12 1PZ 0.33233 0.05117 -0.27977 0.16219 -0.00429 13 4 C 1S -0.03388 -0.06119 0.20096 -0.07147 0.13096 14 1PX -0.01636 0.11137 0.03723 -0.04492 -0.02178 15 1PY -0.05614 -0.05093 -0.11686 -0.41920 0.12293 16 1PZ -0.01698 0.02693 -0.27243 0.04578 0.43026 17 5 C 1S 0.16606 -0.02132 0.20256 -0.02233 -0.28605 18 1PX -0.00261 -0.06063 -0.01388 0.04711 -0.00718 19 1PY -0.00489 0.02541 -0.00089 0.07049 0.25255 20 1PZ 0.15345 -0.10404 0.14621 -0.31602 0.16229 21 6 C 1S -0.16606 -0.02132 -0.20256 -0.02233 -0.28605 22 1PX -0.00261 0.06063 -0.01388 -0.04711 0.00718 23 1PY -0.00489 -0.02541 -0.00089 -0.07049 -0.25255 24 1PZ -0.15345 -0.10404 -0.14621 -0.31602 0.16229 25 7 H 1S 0.36341 -0.16966 -0.06443 0.02718 -0.14842 26 8 H 1S -0.26181 0.41642 0.02825 -0.09314 -0.09237 27 9 H 1S -0.36341 -0.16966 0.06443 0.02718 -0.14842 28 10 H 1S 0.02567 0.00561 0.22740 -0.27932 0.01387 29 11 H 1S -0.02567 0.00561 -0.22740 -0.27932 0.01387 30 12 H 1S -0.24321 0.10012 -0.24266 0.26587 0.15238 31 13 H 1S 0.24321 0.10012 0.24266 0.26587 0.15238 32 14 H 1S 0.26181 0.41642 -0.02825 -0.09314 -0.09237 31 32 V V Eigenvalues -- 0.21445 0.22600 1 1 C 1S -0.11485 -0.19722 2 1PX -0.02978 -0.00816 3 1PY -0.20756 0.31009 4 1PZ -0.29150 -0.21616 5 2 C 1S -0.14262 0.04238 6 1PX -0.01053 0.02163 7 1PY -0.00809 -0.11316 8 1PZ -0.12487 0.12369 9 3 C 1S 0.14262 -0.04238 10 1PX -0.01053 0.02163 11 1PY -0.00809 -0.11316 12 1PZ 0.12487 -0.12369 13 4 C 1S 0.11485 0.19722 14 1PX -0.02978 -0.00816 15 1PY -0.20756 0.31009 16 1PZ 0.29150 0.21616 17 5 C 1S 0.08324 -0.16544 18 1PX 0.01571 -0.01991 19 1PY 0.50814 -0.00306 20 1PZ 0.08855 0.46581 21 6 C 1S -0.08324 0.16544 22 1PX 0.01571 -0.01991 23 1PY 0.50814 -0.00306 24 1PZ -0.08855 -0.46581 25 7 H 1S -0.02869 -0.05111 26 8 H 1S 0.04581 0.02324 27 9 H 1S 0.02869 0.05111 28 10 H 1S 0.20572 -0.09081 29 11 H 1S -0.20572 0.09081 30 12 H 1S 0.05735 -0.17788 31 13 H 1S -0.05735 0.17788 32 14 H 1S -0.04581 -0.02324 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.23096 2 1PX 0.00337 0.99960 3 1PY 0.05502 -0.00197 0.98891 4 1PZ -0.02132 -0.00273 0.00421 0.93545 5 2 C 1S 0.23254 -0.04335 -0.20796 -0.36825 1.20762 6 1PX 0.05645 0.16903 -0.04681 -0.08879 -0.01015 7 1PY 0.19933 -0.01686 -0.05372 -0.29565 0.00952 8 1PZ 0.43406 -0.07237 -0.33860 -0.53276 -0.04368 9 3 C 1S -0.00606 0.00236 0.01184 0.01624 0.20536 10 1PX 0.00113 0.01625 -0.00667 -0.00855 -0.09981 11 1PY -0.02319 0.01323 0.02140 0.03947 0.42619 12 1PZ -0.00301 0.00883 -0.01265 0.00735 0.02392 13 4 C 1S -0.02543 -0.00329 0.01689 0.00903 -0.00606 14 1PX 0.00329 -0.27712 0.00387 0.03259 -0.00236 15 1PY -0.01689 0.00387 0.01269 0.00640 -0.01184 16 1PZ 0.00903 -0.03259 -0.00640 -0.02439 0.01624 17 5 C 1S -0.01235 -0.00064 0.01808 -0.02374 -0.02516 18 1PX 0.00019 -0.00644 0.00376 -0.00422 0.01545 19 1PY -0.03220 -0.00237 0.02374 -0.04741 -0.01291 20 1PZ 0.00241 0.00592 0.01523 0.00591 0.01482 21 6 C 1S 0.30895 0.01847 -0.25793 0.41848 -0.01174 22 1PX -0.01373 0.93449 -0.01337 -0.08040 0.00329 23 1PY 0.24545 -0.01303 -0.05526 0.33242 -0.01077 24 1PZ -0.42983 -0.07968 0.34008 -0.41216 0.02689 25 7 H 1S 0.03890 -0.03495 -0.02818 -0.04983 -0.02965 26 8 H 1S -0.02296 -0.02997 0.02381 0.03908 0.48401 27 9 H 1S -0.02812 0.03062 0.02542 0.03331 0.49155 28 10 H 1S 0.55423 0.02212 0.80083 -0.01180 -0.04440 29 11 H 1S 0.00653 0.00349 -0.00428 -0.00601 0.03694 30 12 H 1S 0.04238 0.01876 -0.03155 0.05440 0.00707 31 13 H 1S -0.04892 -0.00393 0.03993 -0.05892 0.04752 32 14 H 1S 0.00895 0.03812 -0.00766 -0.01811 -0.02312 6 7 8 9 10 6 1PX 1.01673 7 1PY 0.00948 0.94611 8 1PZ -0.00616 -0.02647 0.95870 9 3 C 1S 0.09981 -0.42619 0.02392 1.20762 10 1PX 0.05903 0.18424 -0.00461 0.01015 1.01673 11 1PY 0.18424 -0.68872 0.02832 -0.00952 0.00948 12 1PZ 0.00461 -0.02832 0.10313 -0.04368 0.00616 13 4 C 1S -0.00113 0.02319 -0.00301 0.23254 -0.05645 14 1PX 0.01625 0.01323 -0.00883 0.04335 0.16903 15 1PY -0.00667 0.02140 0.01265 0.20796 -0.04681 16 1PZ 0.00855 -0.03947 0.00735 -0.36825 0.08879 17 5 C 1S -0.00777 0.00938 -0.02102 -0.01174 0.00156 18 1PX -0.01161 -0.02831 0.00047 -0.00329 -0.04444 19 1PY -0.00213 -0.01613 -0.02784 0.01077 -0.00218 20 1PZ 0.00548 -0.01947 0.00414 0.02689 -0.00814 21 6 C 1S -0.00156 -0.01216 -0.03214 -0.02516 0.00777 22 1PX -0.04444 -0.00156 0.00360 -0.01545 -0.01161 23 1PY -0.00218 -0.00284 -0.03387 0.01291 -0.00213 24 1PZ 0.00814 0.03007 0.04255 0.01482 -0.00548 25 7 H 1S -0.00947 0.04894 -0.00974 0.49155 -0.50529 26 8 H 1S -0.80709 0.08939 -0.24437 -0.02312 0.01619 27 9 H 1S 0.50529 0.38672 -0.56019 -0.02965 0.00947 28 10 H 1S -0.01060 -0.03139 -0.07118 0.03694 -0.01676 29 11 H 1S 0.01676 -0.07307 0.00172 -0.04440 0.01060 30 12 H 1S 0.00144 -0.00216 0.00564 0.04752 -0.01117 31 13 H 1S 0.01117 0.03781 0.08497 0.00707 -0.00144 32 14 H 1S -0.01619 0.04653 -0.00180 0.48401 0.80709 11 12 13 14 15 11 1PY 0.94611 12 1PZ 0.02647 0.95870 13 4 C 1S -0.19933 0.43406 1.23096 14 1PX -0.01686 0.07237 -0.00337 0.99960 15 1PY -0.05372 0.33860 -0.05502 -0.00197 0.98891 16 1PZ 0.29565 -0.53276 -0.02132 0.00273 -0.00421 17 5 C 1S 0.01216 -0.03214 0.30895 -0.01847 0.25793 18 1PX -0.00156 -0.00360 0.01373 0.93449 -0.01337 19 1PY -0.00284 0.03387 -0.24545 -0.01303 -0.05526 20 1PZ -0.03007 0.04255 -0.42983 0.07968 -0.34008 21 6 C 1S -0.00938 -0.02102 -0.01235 0.00064 -0.01808 22 1PX -0.02831 -0.00047 -0.00019 -0.00644 0.00376 23 1PY -0.01613 0.02784 0.03220 -0.00237 0.02374 24 1PZ 0.01947 0.00414 0.00241 -0.00592 -0.01523 25 7 H 1S -0.38672 -0.56019 -0.02812 -0.03062 -0.02542 26 8 H 1S -0.04653 -0.00180 0.00895 -0.03812 0.00766 27 9 H 1S -0.04894 -0.00974 0.03890 0.03495 0.02818 28 10 H 1S 0.07307 0.00172 0.00653 -0.00349 0.00428 29 11 H 1S 0.03139 -0.07118 0.55423 -0.02212 -0.80083 30 12 H 1S -0.03781 0.08497 -0.04892 0.00393 -0.03993 31 13 H 1S 0.00216 0.00564 0.04238 -0.01876 0.03155 32 14 H 1S -0.08939 -0.24437 -0.02296 0.02997 -0.02381 16 17 18 19 20 16 1PZ 0.93545 17 5 C 1S 0.41848 1.21617 18 1PX 0.08040 -0.00276 1.01695 19 1PY -0.33242 -0.02320 -0.00262 0.93657 20 1PZ -0.41216 0.06213 -0.00051 -0.02779 0.97036 21 6 C 1S -0.02374 0.26312 0.01627 0.46640 -0.00538 22 1PX 0.00422 -0.01627 0.29218 -0.03368 0.00346 23 1PY 0.04741 -0.46640 -0.03368 -0.66653 0.00398 24 1PZ 0.00591 -0.00538 -0.00346 -0.00398 0.10160 25 7 H 1S 0.03331 0.03401 0.09429 -0.03025 -0.03577 26 8 H 1S -0.01811 0.00462 -0.00637 0.00239 -0.00175 27 9 H 1S -0.04983 0.00469 -0.00841 0.00326 -0.00283 28 10 H 1S -0.00601 0.05248 0.00687 0.08650 -0.00154 29 11 H 1S -0.01180 -0.04939 -0.00120 0.03268 0.06289 30 12 H 1S -0.05892 0.55856 -0.05885 -0.36970 0.70495 31 13 H 1S 0.05440 -0.04613 0.00110 -0.07185 0.00271 32 14 H 1S 0.03908 0.01623 -0.13056 -0.00974 -0.02845 21 22 23 24 25 21 6 C 1S 1.21617 22 1PX 0.00276 1.01695 23 1PY 0.02320 -0.00262 0.93657 24 1PZ 0.06213 0.00051 0.02779 0.97036 25 7 H 1S 0.00469 0.00841 -0.00326 -0.00283 0.91375 26 8 H 1S 0.01623 0.13056 0.00974 -0.02845 -0.04672 27 9 H 1S 0.03401 -0.09429 0.03025 -0.03577 0.02862 28 10 H 1S -0.04939 0.00120 -0.03268 0.06289 -0.02197 29 11 H 1S 0.05248 -0.00687 -0.08650 -0.00154 -0.01908 30 12 H 1S -0.04613 -0.00110 0.07185 0.00271 -0.02047 31 13 H 1S 0.55856 0.05885 0.36970 0.70495 0.00908 32 14 H 1S 0.00462 0.00637 -0.00239 -0.00175 -0.05103 26 27 28 29 30 26 8 H 1S 0.91218 27 9 H 1S -0.05103 0.91375 28 10 H 1S 0.00848 -0.01908 0.87723 29 11 H 1S -0.00715 -0.02197 0.01610 0.87723 30 12 H 1S 0.00602 0.00908 -0.02796 -0.02839 0.87273 31 13 H 1S -0.01210 -0.02047 -0.02839 -0.02796 -0.02111 32 14 H 1S 0.08452 -0.04672 -0.00715 0.00848 -0.01210 31 32 31 13 H 1S 0.87273 32 14 H 1S 0.00602 0.91218 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.23096 2 1PX 0.00000 0.99960 3 1PY 0.00000 0.00000 0.98891 4 1PZ 0.00000 0.00000 0.00000 0.93545 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.20762 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.01673 7 1PY 0.00000 0.94611 8 1PZ 0.00000 0.00000 0.95870 9 3 C 1S 0.00000 0.00000 0.00000 1.20762 10 1PX 0.00000 0.00000 0.00000 0.00000 1.01673 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94611 12 1PZ 0.00000 0.95870 13 4 C 1S 0.00000 0.00000 1.23096 14 1PX 0.00000 0.00000 0.00000 0.99960 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98891 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.93545 17 5 C 1S 0.00000 1.21617 18 1PX 0.00000 0.00000 1.01695 19 1PY 0.00000 0.00000 0.00000 0.93657 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.97036 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.21617 22 1PX 0.00000 1.01695 23 1PY 0.00000 0.00000 0.93657 24 1PZ 0.00000 0.00000 0.00000 0.97036 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.91375 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.91218 27 9 H 1S 0.00000 0.91375 28 10 H 1S 0.00000 0.00000 0.87723 29 11 H 1S 0.00000 0.00000 0.00000 0.87723 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87273 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 31 13 H 1S 0.87273 32 14 H 1S 0.00000 0.91218 Gross orbital populations: 1 1 1 C 1S 1.23096 2 1PX 0.99960 3 1PY 0.98891 4 1PZ 0.93545 5 2 C 1S 1.20762 6 1PX 1.01673 7 1PY 0.94611 8 1PZ 0.95870 9 3 C 1S 1.20762 10 1PX 1.01673 11 1PY 0.94611 12 1PZ 0.95870 13 4 C 1S 1.23096 14 1PX 0.99960 15 1PY 0.98891 16 1PZ 0.93545 17 5 C 1S 1.21617 18 1PX 1.01695 19 1PY 0.93657 20 1PZ 0.97036 21 6 C 1S 1.21617 22 1PX 1.01695 23 1PY 0.93657 24 1PZ 0.97036 25 7 H 1S 0.91375 26 8 H 1S 0.91218 27 9 H 1S 0.91375 28 10 H 1S 0.87723 29 11 H 1S 0.87723 30 12 H 1S 0.87273 31 13 H 1S 0.87273 32 14 H 1S 0.91218 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154915 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129151 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129151 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.154915 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.140047 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.140047 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 H 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 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 0.913747 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.912179 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.913747 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877234 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877234 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.872727 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.872727 0.000000 14 H 0.000000 0.912179 Mulliken charges: 1 1 C -0.154915 2 C -0.129151 3 C -0.129151 4 C -0.154915 5 C -0.140047 6 C -0.140047 7 H 0.086253 8 H 0.087821 9 H 0.086253 10 H 0.122766 11 H 0.122766 12 H 0.127273 13 H 0.127273 14 H 0.087821 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.032150 2 C 0.044923 3 C 0.044923 4 C -0.032150 5 C -0.012773 6 C -0.012773 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.4313 Tot= 0.4313 N-N= 1.317332234778D+02 E-N=-2.214851797399D+02 KE=-2.018625443011D+01 Symmetry A KE=-1.162023761368D+01 Symmetry B KE=-8.566016816433D+00 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.420722 -1.300602 2 O -1.157359 -1.050871 3 O -1.157284 -1.061838 4 O -0.877711 -0.798529 5 O -0.830055 -0.760112 6 O -0.638346 -0.598757 7 O -0.618596 -0.605554 8 O -0.566207 -0.552004 9 O -0.549068 -0.444468 10 O -0.513345 -0.477925 11 O -0.490947 -0.458785 12 O -0.461487 -0.461298 13 O -0.430885 -0.397581 14 O -0.419174 -0.400545 15 O -0.416667 -0.396416 16 O -0.321942 -0.327843 17 V 0.016801 -0.246622 18 V 0.082541 -0.202350 19 V 0.140031 -0.210591 20 V 0.143099 -0.202673 21 V 0.148064 -0.234717 22 V 0.157469 -0.254184 23 V 0.160594 -0.247742 24 V 0.164797 -0.165296 25 V 0.173118 -0.231989 26 V 0.176971 -0.235630 27 V 0.181180 -0.205349 28 V 0.191823 -0.164953 29 V 0.191827 -0.177067 30 V 0.213897 -0.130592 31 V 0.214449 -0.119793 32 V 0.225998 -0.119792 Total kinetic energy from orbitals=-2.018625443011D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RAM1|ZDO|C6H8|AM5713|02-Feb-2016|0 ||# opt am1 geom=connectivity gfprint integral=grid=ultrafine pop=full ||Cyclohexadiene AM1 Opt||0,1|C,-4.386532641,-0.7688251975,0.072372313 6|C,-2.9118388676,-0.8584688966,-0.0601352208|C,-2.191213878,0.4802258 935,-0.0352982002|C,-2.9211709148,1.5618081767,0.6701509147|C,-4.23732 74736,1.4953950271,0.9277816034|C,-5.0032304285,0.3244214172,0.5493922 754|H,-1.1823898392,0.340941694,0.4390342145|H,-2.5315646096,-1.502620 4638,0.7815779963|H,-2.6554556303,-1.3913290693,-1.0153550601|H,-4.948 6515852,-1.6702385579,-0.2141553348|H,-2.3230748748,2.4441086196,0.943 0041769|H,-4.7751143908,2.3136816815,1.428410871|H,-6.0954853647,0.372 0983712,0.6683189046|H,-2.0071654508,0.8245796931,-1.0915025033||Versi on=EM64W-G09RevD.01|State=1-A|HF=0.0277113|RMSD=3.353e-009|RMSF=5.620e -006|Dipole=0.1420684,-0.0754742,-0.0539982|PG=C02 [X(C6H8)]||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 02 15:58:50 2016.