Entering Link 1 = C:\G09W\l1.exe PID= 8340. 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 16-Dec-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=1,14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.55011 -1.21013 -0.28754 C -1.4454 -1.36827 0.46671 C -0.66462 -0.21959 0.95719 C -1.0649 1.12667 0.46818 C -2.32214 1.21643 -0.29385 C -3.01673 0.12128 -0.65736 H 0.64607 -1.38105 2.18189 H -3.12934 -2.0602 -0.64604 H -1.08491 -2.35743 0.74936 C 0.35834 -0.40942 1.80961 C -0.31816 2.22446 0.67325 H -2.65476 2.21913 -0.56326 H -3.93782 0.18637 -1.23397 H 0.63625 2.21789 1.1838 H -0.59574 3.20698 0.31936 H 0.94065 0.39583 2.23383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.347 estimate D2E/DX2 ! ! R2 R(1,6) 1.4585 estimate D2E/DX2 ! ! R3 R(1,8) 1.0893 estimate D2E/DX2 ! ! R4 R(2,3) 1.473 estimate D2E/DX2 ! ! R5 R(2,9) 1.0901 estimate D2E/DX2 ! ! R6 R(3,4) 1.4872 estimate D2E/DX2 ! ! R7 R(3,10) 1.345 estimate D2E/DX2 ! ! R8 R(4,5) 1.4729 estimate D2E/DX2 ! ! R9 R(4,11) 1.3434 estimate D2E/DX2 ! ! R10 R(5,6) 1.3468 estimate D2E/DX2 ! ! R11 R(5,12) 1.0902 estimate D2E/DX2 ! ! R12 R(6,13) 1.0886 estimate D2E/DX2 ! ! R13 R(7,10) 1.0796 estimate D2E/DX2 ! ! R14 R(10,16) 1.0805 estimate D2E/DX2 ! ! R15 R(11,14) 1.0824 estimate D2E/DX2 ! ! R16 R(11,15) 1.0806 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.7685 estimate D2E/DX2 ! ! A2 A(2,1,8) 121.9219 estimate D2E/DX2 ! ! A3 A(6,1,8) 117.3097 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9811 estimate D2E/DX2 ! ! A5 A(1,2,9) 121.5313 estimate D2E/DX2 ! ! A6 A(3,2,9) 116.4871 estimate D2E/DX2 ! ! A7 A(2,3,4) 116.9858 estimate D2E/DX2 ! ! A8 A(2,3,10) 120.2726 estimate D2E/DX2 ! ! A9 A(4,3,10) 122.7416 estimate D2E/DX2 ! ! A10 A(3,4,5) 117.0669 estimate D2E/DX2 ! ! A11 A(3,4,11) 122.6773 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.2412 estimate D2E/DX2 ! ! A13 A(4,5,6) 122.0257 estimate D2E/DX2 ! ! A14 A(4,5,12) 116.3798 estimate D2E/DX2 ! ! A15 A(6,5,12) 121.5877 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.5874 estimate D2E/DX2 ! ! A17 A(1,6,13) 117.3602 estimate D2E/DX2 ! ! A18 A(5,6,13) 122.0523 estimate D2E/DX2 ! ! A19 A(3,10,7) 123.2493 estimate D2E/DX2 ! ! A20 A(3,10,16) 123.6088 estimate D2E/DX2 ! ! A21 A(7,10,16) 113.0616 estimate D2E/DX2 ! ! A22 A(4,11,14) 123.8597 estimate D2E/DX2 ! ! A23 A(4,11,15) 123.3819 estimate D2E/DX2 ! ! A24 A(14,11,15) 112.7371 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.3212 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -179.9255 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -179.7214 estimate D2E/DX2 ! ! D4 D(8,1,2,9) 0.0318 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 2.5496 estimate D2E/DX2 ! ! D6 D(2,1,6,13) -177.568 estimate D2E/DX2 ! ! D7 D(8,1,6,5) -177.4096 estimate D2E/DX2 ! ! D8 D(8,1,6,13) 2.4727 estimate D2E/DX2 ! ! D9 D(1,2,3,4) -6.1699 estimate D2E/DX2 ! ! D10 D(1,2,3,10) 173.7628 estimate D2E/DX2 ! ! D11 D(9,2,3,4) 174.0651 estimate D2E/DX2 ! ! D12 D(9,2,3,10) -6.0022 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 9.026 estimate D2E/DX2 ! ! D14 D(2,3,4,11) -169.5847 estimate D2E/DX2 ! ! D15 D(10,3,4,5) -170.9049 estimate D2E/DX2 ! ! D16 D(10,3,4,11) 10.4844 estimate D2E/DX2 ! ! D17 D(2,3,10,7) -0.9245 estimate D2E/DX2 ! ! D18 D(2,3,10,16) -177.436 estimate D2E/DX2 ! ! D19 D(4,3,10,7) 179.0042 estimate D2E/DX2 ! ! D20 D(4,3,10,16) 2.4927 estimate D2E/DX2 ! ! D21 D(3,4,5,6) -6.688 estimate D2E/DX2 ! ! D22 D(3,4,5,12) 174.2484 estimate D2E/DX2 ! ! D23 D(11,4,5,6) 171.9583 estimate D2E/DX2 ! ! D24 D(11,4,5,12) -7.1053 estimate D2E/DX2 ! ! D25 D(3,4,11,14) 1.5205 estimate D2E/DX2 ! ! D26 D(3,4,11,15) 179.7169 estimate D2E/DX2 ! ! D27 D(5,4,11,14) -177.0474 estimate D2E/DX2 ! ! D28 D(5,4,11,15) 1.1489 estimate D2E/DX2 ! ! D29 D(4,5,6,1) 0.8523 estimate D2E/DX2 ! ! D30 D(4,5,6,13) -179.0245 estimate D2E/DX2 ! ! D31 D(12,5,6,1) 179.8675 estimate D2E/DX2 ! ! D32 D(12,5,6,13) -0.0092 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.550112 -1.210125 -0.287539 2 6 0 -1.445404 -1.368273 0.466707 3 6 0 -0.664616 -0.219589 0.957189 4 6 0 -1.064899 1.126668 0.468177 5 6 0 -2.322142 1.216430 -0.293848 6 6 0 -3.016730 0.121279 -0.657363 7 1 0 0.646074 -1.381051 2.181895 8 1 0 -3.129342 -2.060195 -0.646042 9 1 0 -1.084911 -2.357434 0.749363 10 6 0 0.358339 -0.409420 1.809613 11 6 0 -0.318155 2.224457 0.673254 12 1 0 -2.654763 2.219128 -0.563260 13 1 0 -3.937818 0.186365 -1.233965 14 1 0 0.636245 2.217889 1.183796 15 1 0 -0.595740 3.206979 0.319361 16 1 0 0.940649 0.395833 2.233834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346951 0.000000 3 C 2.466902 1.472982 0.000000 4 C 2.870116 2.523790 1.487201 0.000000 5 C 2.437248 2.833338 2.524804 1.472888 0.000000 6 C 1.458471 2.439542 2.873223 2.467244 1.346830 7 H 4.042638 2.704868 2.137009 3.486103 4.656878 8 H 1.089335 2.133685 3.468869 3.957209 3.392917 9 H 2.130328 1.090087 2.188657 3.495487 3.923205 10 C 3.673998 2.444644 1.345028 2.486890 3.775303 11 C 4.207269 3.771082 2.484757 1.343437 2.442820 12 H 3.441911 3.923369 3.495682 2.187464 1.090240 13 H 2.184407 3.394306 3.959773 3.469167 2.134306 14 H 4.906014 4.208092 2.772163 2.144007 3.455200 15 H 4.868132 4.655810 3.486106 2.137744 2.705323 16 H 4.595850 3.453702 2.141365 2.770178 4.208130 6 7 8 9 10 6 C 0.000000 7 H 4.871808 0.000000 8 H 2.184408 4.765735 0.000000 9 H 3.443083 2.449853 2.493031 0.000000 10 C 4.214108 1.079561 4.573753 2.646103 0.000000 11 C 3.670995 4.025596 5.291650 4.646228 2.947247 12 H 2.130926 5.602918 4.306354 5.013216 4.649578 13 H 1.088627 5.927644 2.458926 4.306226 5.298612 14 H 4.596723 3.734791 5.985813 4.907616 2.715075 15 H 4.041872 5.105013 5.924041 5.602400 4.026097 16 H 4.908691 1.801885 5.557930 3.726530 1.080500 11 12 13 14 15 11 C 0.000000 12 H 2.643621 0.000000 13 H 4.570915 2.495636 0.000000 14 H 1.082393 3.725982 5.558301 0.000000 15 H 1.080575 2.448356 4.765125 1.800926 0.000000 16 H 2.713644 4.906641 5.989069 2.124883 3.732056 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.842828 -0.731512 0.063230 2 6 0 0.683000 -1.415981 0.087291 3 6 0 -0.622888 -0.741913 -0.012533 4 6 0 -0.617420 0.745225 0.000049 5 6 0 0.692715 1.411452 -0.095279 6 6 0 1.849050 0.721965 -0.057203 7 1 0 -1.765406 -2.543603 -0.136516 8 1 0 2.808203 -1.231396 0.132649 9 1 0 0.663809 -2.502110 0.178089 10 6 0 -1.753110 -1.464414 -0.110960 11 6 0 -1.739753 1.473693 0.120574 12 1 0 0.678368 2.498075 -0.182847 13 1 0 2.817924 1.215312 -0.111978 14 1 0 -2.726556 1.045586 0.241078 15 1 0 -1.748556 2.554130 0.135495 16 1 0 -2.734315 -1.027088 -0.226992 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2100076 2.3561489 1.3650731 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.482440588224 -1.382357218882 0.119488030512 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.290683535988 -2.675816355580 0.164956768852 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.177087714602 -1.402011579800 -0.023683769003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.166754769282 1.408271632281 0.000093433552 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.309041693875 2.667257453709 -0.180051227036 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.494197463391 1.364316594361 -0.108097585032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.336133424240 -4.806713037204 -0.257977900890 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.306733776723 -2.327001296535 0.250670706499 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.254416679936 -4.728303092679 0.336538700250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.312898408432 -2.767342323086 -0.209683744032 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.287657267642 2.784876849272 0.227851529927 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.281929985321 4.720676733547 -0.345530680884 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.325104656716 2.296607436652 -0.211607485007 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.152443548995 1.975872131395 0.455570786538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.304292145799 4.826605938696 0.256048868740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.167106708769 -1.940915127517 -0.428953621691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6668380485 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.874087309641E-01 A.U. after 14 cycles NFock= 13 Conv=0.98D-08 -V/T= 1.0035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 Alpha occ. eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 Alpha occ. eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 Alpha occ. eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 Alpha virt. eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 Alpha virt. eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 Alpha virt. eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 Alpha virt. eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08640 -1.00848 -0.98642 -0.89956 -0.83225 1 1 C 1S 0.33517 0.36896 0.17438 -0.28752 0.28504 2 1PX -0.11568 -0.02730 -0.08522 0.07288 0.19163 3 1PY 0.04707 0.06025 -0.12003 0.18869 0.12308 4 1PZ -0.00620 -0.00554 0.00551 -0.01442 -0.00701 5 2 C 1S 0.35021 0.13595 0.37937 -0.28251 -0.21136 6 1PX -0.00249 0.18011 -0.03846 -0.19182 0.15710 7 1PY 0.11830 0.05402 0.00141 -0.01391 -0.01209 8 1PZ -0.00957 0.00140 -0.00548 -0.00851 0.00236 9 3 C 1S 0.39071 -0.30247 0.30508 0.14515 -0.16422 10 1PX 0.05282 0.18152 0.00265 -0.16586 -0.24514 11 1PY 0.04502 -0.01817 -0.20340 -0.09599 -0.06859 12 1PZ 0.00191 0.00824 -0.00228 -0.02042 -0.01596 13 4 C 1S 0.39205 -0.30393 -0.30289 -0.14539 -0.16328 14 1PX 0.05242 0.18198 -0.00445 0.16390 -0.24550 15 1PY -0.04455 0.01601 -0.20391 -0.09659 0.07089 16 1PZ 0.00007 -0.01035 -0.00429 -0.02188 0.01793 17 5 C 1S 0.35130 0.13518 -0.37856 0.28173 -0.21270 18 1PX -0.00345 0.18037 0.03808 0.19219 0.15628 19 1PY -0.11820 -0.05516 0.00078 -0.01478 0.01104 20 1PZ 0.01084 -0.00023 -0.00647 -0.00686 -0.00067 21 6 C 1S 0.33539 0.36887 -0.17443 0.28862 0.28393 22 1PX -0.11636 -0.02781 0.08419 -0.07104 0.19096 23 1PY -0.04618 -0.06026 -0.12015 0.18828 -0.12517 24 1PZ 0.00521 0.00506 0.00621 -0.01526 0.00951 25 7 H 1S 0.06216 -0.11382 0.13948 0.15631 0.14346 26 8 H 1S 0.09886 0.14314 0.07021 -0.14135 0.19386 27 9 H 1S 0.10934 0.03182 0.17493 -0.11645 -0.08744 28 10 C 1S 0.18679 -0.33381 0.30686 0.35127 0.29595 29 1PX 0.08764 -0.06676 0.11024 0.03702 -0.10744 30 1PY 0.06113 -0.08540 0.00848 0.00954 -0.00928 31 1PZ 0.00672 -0.00671 0.00728 -0.00136 -0.00953 32 11 C 1S 0.18811 -0.33529 -0.30505 -0.34910 0.29778 33 1PX 0.08791 -0.06672 -0.10991 -0.03725 -0.10742 34 1PY -0.06193 0.08598 0.00858 0.00964 0.01029 35 1PZ -0.00827 0.00923 0.00967 0.00090 0.00923 36 12 H 1S 0.10981 0.03123 -0.17469 0.11600 -0.08823 37 13 H 1S 0.09897 0.14316 -0.07024 0.14194 0.19338 38 14 H 1S 0.06693 -0.14833 -0.09005 -0.13856 0.19880 39 15 H 1S 0.06248 -0.11421 -0.13862 -0.15512 0.14447 40 16 H 1S 0.06693 -0.14846 0.09134 0.14024 0.19828 6 7 8 9 10 O O O O O Eigenvalues -- -0.76365 -0.71694 -0.62519 -0.60154 -0.58953 1 1 C 1S -0.09020 0.24007 0.02765 -0.02943 0.18558 2 1PX -0.10728 0.08508 0.35042 -0.12108 0.14470 3 1PY -0.20408 -0.14389 -0.14532 -0.30168 -0.08113 4 1PZ 0.01304 0.01514 0.01821 0.02573 0.00499 5 2 C 1S 0.27446 -0.14273 0.01162 0.07024 -0.17353 6 1PX 0.03799 0.28591 -0.06289 0.28590 0.02468 7 1PY -0.20845 0.01824 -0.28521 -0.09208 0.21718 8 1PZ 0.01299 0.00510 0.01999 0.02573 -0.02885 9 3 C 1S -0.22541 -0.19685 0.09888 -0.02718 0.21338 10 1PX 0.03253 -0.16205 -0.13891 -0.16804 -0.14698 11 1PY -0.30866 0.11282 -0.07812 0.26261 -0.08028 12 1PZ 0.00130 -0.02714 0.00161 -0.00194 -0.03363 13 4 C 1S -0.22482 0.19673 0.10060 -0.02739 -0.21139 14 1PX 0.03525 0.16273 -0.13967 -0.16949 0.14557 15 1PY 0.30895 0.11128 0.07972 -0.26134 -0.08081 16 1PZ -0.00045 -0.02777 -0.00014 0.00261 -0.03618 17 5 C 1S 0.27491 0.14173 0.00987 0.07077 0.17343 18 1PX 0.03810 -0.28579 -0.06128 0.28643 -0.02546 19 1PY 0.20844 0.01895 0.28423 0.09123 0.22008 20 1PZ -0.01219 0.00269 -0.01900 -0.02363 -0.03060 21 6 C 1S -0.09105 -0.23966 0.02974 -0.02948 -0.18515 22 1PX -0.10627 -0.08601 0.35326 -0.11911 -0.14071 23 1PY 0.20420 -0.14448 0.14396 0.30243 -0.08015 24 1PZ -0.01431 0.01424 -0.01266 -0.02784 0.00246 25 7 H 1S 0.18734 0.16478 -0.10807 -0.19658 -0.19269 26 8 H 1S -0.04217 0.19666 0.26343 0.00481 0.20816 27 9 H 1S 0.25015 -0.07916 0.18997 0.08540 -0.24340 28 10 C 1S 0.17296 0.25482 -0.09044 -0.02961 -0.03485 29 1PX -0.05860 -0.21398 0.25227 -0.18989 0.26641 30 1PY -0.17857 -0.06489 0.09889 0.28890 0.24722 31 1PZ -0.00770 -0.02933 0.03124 -0.00943 0.01911 32 11 C 1S 0.17232 -0.25531 -0.09119 -0.02956 0.03368 33 1PX -0.05725 0.21365 0.25401 -0.19104 -0.26282 34 1PY 0.17941 -0.06682 -0.10309 -0.28604 0.24837 35 1PZ 0.00811 -0.03064 -0.03452 0.01169 0.02210 36 12 H 1S 0.25046 0.07840 0.18813 0.08585 0.24537 37 13 H 1S -0.04300 -0.19676 0.26569 0.00458 -0.20520 38 14 H 1S 0.07749 -0.21284 -0.17947 0.18220 0.11193 39 15 H 1S 0.18723 -0.16549 -0.11042 -0.19512 0.19215 40 16 H 1S 0.07771 0.21261 -0.17790 0.18330 -0.11290 11 12 13 14 15 O O O O O Eigenvalues -- -0.52491 -0.52005 -0.50470 -0.48825 -0.48349 1 1 C 1S 0.02791 0.05282 -0.06383 -0.00039 -0.01667 2 1PX -0.30481 -0.28194 -0.13472 -0.01745 -0.01486 3 1PY 0.02278 0.07416 0.01512 0.04271 -0.39395 4 1PZ -0.03182 -0.01320 -0.06755 0.34842 0.04623 5 2 C 1S 0.06671 -0.02524 0.07017 0.01359 -0.06954 6 1PX 0.03251 0.20582 0.10597 -0.02560 0.19886 7 1PY 0.44965 0.06305 -0.11741 0.03836 0.16607 8 1PZ -0.05386 -0.00661 -0.05373 0.35489 0.00447 9 3 C 1S 0.04394 -0.05358 0.00614 0.01634 0.06581 10 1PX 0.18057 -0.30954 -0.14731 -0.02631 -0.01786 11 1PY 0.02331 -0.23778 0.03783 -0.00051 0.17242 12 1PZ -0.00997 -0.01696 -0.10935 0.39358 0.00354 13 4 C 1S -0.04230 -0.05664 -0.00747 -0.02309 0.06451 14 1PX -0.16927 -0.31696 0.14000 0.03870 -0.01201 15 1PY 0.01643 0.23906 0.04683 0.01033 -0.17136 16 1PZ -0.01018 0.03179 -0.11153 0.39276 0.02267 17 5 C 1S -0.06612 -0.02587 -0.06967 -0.00880 -0.07044 18 1PX -0.03630 0.20837 -0.10481 0.00208 0.19590 19 1PY 0.45011 -0.04415 -0.11665 0.04782 -0.16701 20 1PZ -0.05377 0.01442 -0.05452 0.35495 0.02535 21 6 C 1S -0.02928 0.04943 0.06548 -0.00046 -0.01562 22 1PX 0.31460 -0.27601 0.12939 0.02008 -0.00885 23 1PY 0.02527 -0.07164 0.00682 0.01696 0.39644 24 1PZ -0.02807 0.01473 -0.06481 0.35085 -0.01845 25 7 H 1S 0.02660 -0.08119 -0.30301 -0.08177 0.22635 26 8 H 1S -0.19059 -0.18486 -0.13553 -0.01008 0.12246 27 9 H 1S -0.29387 -0.06679 0.10985 -0.00198 -0.16516 28 10 C 1S 0.02183 0.02229 0.03432 0.01777 0.02865 29 1PX -0.15142 0.33487 -0.15411 -0.09743 0.13538 30 1PY -0.03007 0.11560 0.44871 0.11839 -0.28510 31 1PZ -0.03178 0.04020 -0.07570 0.24510 0.01188 32 11 C 1S -0.02231 0.02235 -0.03477 -0.01885 0.02650 33 1PX 0.13938 0.33630 0.16286 0.08389 0.14380 34 1PY -0.02540 -0.12633 0.44131 0.09526 0.29849 35 1PZ -0.03264 -0.03930 -0.07967 0.24626 0.00273 36 12 H 1S 0.29464 -0.05324 -0.10954 0.01241 -0.16715 37 13 H 1S 0.19742 -0.18243 0.12958 0.00573 0.12480 38 14 H 1S -0.09474 -0.18663 -0.23805 -0.06709 -0.18839 39 15 H 1S -0.02267 -0.08732 0.29804 0.06308 0.23582 40 16 H 1S 0.10067 -0.18695 0.23597 0.08571 -0.18090 16 17 18 19 20 O O O O O Eigenvalues -- -0.44525 -0.42367 -0.39571 -0.39411 -0.31584 1 1 C 1S 0.02582 0.02013 -0.00284 -0.00055 0.00055 2 1PX 0.29515 -0.06192 -0.00494 0.00290 0.00654 3 1PY 0.00316 0.27844 0.03731 0.01485 -0.02991 4 1PZ -0.03384 0.01381 0.44191 -0.25715 -0.32186 5 2 C 1S 0.02194 -0.02969 0.00652 -0.00560 0.00306 6 1PX -0.34014 0.11217 -0.01989 0.03369 0.00742 7 1PY 0.04617 -0.27968 0.02381 -0.08046 -0.02292 8 1PZ -0.05194 0.09001 0.22433 -0.41735 -0.36613 9 3 C 1S 0.06344 0.02292 0.00119 0.00690 0.00197 10 1PX 0.29308 -0.12315 0.03889 0.00816 -0.01171 11 1PY -0.01378 0.36841 -0.00341 0.05642 0.00629 12 1PZ -0.00481 0.04381 -0.35676 -0.34977 0.23336 13 4 C 1S -0.06296 0.02298 -0.00057 0.00400 0.00376 14 1PX -0.29196 -0.12657 -0.04102 0.01134 -0.01386 15 1PY -0.01309 -0.36707 0.00788 -0.05805 -0.00537 16 1PZ -0.00138 -0.04609 -0.36334 0.34166 -0.23186 17 5 C 1S -0.02215 -0.03021 -0.00566 -0.00654 0.00262 18 1PX 0.34096 0.11454 0.01545 0.02928 0.00450 19 1PY 0.04430 0.28047 0.01764 0.08048 0.02277 20 1PZ -0.04727 -0.08043 0.21878 0.42183 0.36579 21 6 C 1S -0.02607 0.02032 0.00310 -0.00100 0.00053 22 1PX -0.29353 -0.06249 -0.00171 0.00041 0.00144 23 1PY 0.00679 -0.27680 0.04075 -0.01457 0.02980 24 1PZ -0.03772 -0.00271 0.43799 0.26605 0.32111 25 7 H 1S -0.07197 0.16843 0.00777 0.01511 0.00223 26 8 H 1S 0.23407 -0.14777 0.00413 -0.01993 -0.00066 27 9 H 1S -0.02499 0.23658 0.00027 0.03826 -0.00538 28 10 C 1S -0.03851 -0.02382 -0.01100 -0.00832 -0.00048 29 1PX -0.29654 0.02011 0.03579 0.03288 -0.05195 30 1PY 0.06536 -0.20529 -0.01092 -0.01344 -0.01021 31 1PZ -0.05702 0.04463 -0.34533 -0.35176 0.45269 32 11 C 1S 0.03841 -0.02443 0.00868 -0.00594 -0.00463 33 1PX 0.29597 0.02201 -0.04242 0.03608 -0.05917 34 1PY 0.06595 0.20654 -0.01580 0.01394 0.01049 35 1PZ -0.06089 -0.04756 -0.35243 0.34455 -0.44990 36 12 H 1S 0.02435 0.23673 -0.00461 0.03846 -0.00500 37 13 H 1S -0.23280 -0.14694 -0.00266 -0.01945 -0.00128 38 14 H 1S -0.20830 -0.11838 0.00825 -0.00885 0.00108 39 15 H 1S 0.07365 0.16961 -0.01182 0.01482 0.00275 40 16 H 1S 0.20744 -0.11707 -0.00455 -0.00863 -0.00043 21 22 23 24 25 V V V V V Eigenvalues -- -0.02475 0.04200 0.04223 0.09756 0.14385 1 1 C 1S -0.00169 -0.00216 -0.00350 0.00710 0.08203 2 1PX -0.00702 0.00804 -0.01111 -0.02013 0.02198 3 1PY 0.03001 -0.00559 0.04347 0.02391 0.29279 4 1PZ 0.33205 -0.13197 0.50861 0.33516 -0.01894 5 2 C 1S 0.00615 0.00550 -0.00784 0.00803 0.06552 6 1PX 0.00516 -0.02012 0.02000 -0.01383 -0.07745 7 1PY -0.02643 0.03397 -0.03458 -0.02502 0.17991 8 1PZ -0.36695 0.34890 -0.34153 -0.34547 -0.03040 9 3 C 1S -0.00408 0.00301 0.00204 -0.00016 0.11604 10 1PX 0.02004 0.03234 0.02619 -0.05572 -0.11179 11 1PY -0.00312 0.01545 0.00171 0.00024 0.49461 12 1PZ -0.24569 -0.44957 -0.25183 0.43817 0.00438 13 4 C 1S 0.00469 0.00052 0.00006 0.00647 -0.11168 14 1PX -0.02218 -0.01688 0.04165 -0.05691 0.12547 15 1PY -0.00177 0.01568 -0.01113 0.00436 0.49670 16 1PZ -0.24431 -0.27489 0.43591 -0.43771 0.00715 17 5 C 1S -0.00588 -0.01064 -0.00316 0.00368 -0.07035 18 1PX -0.00126 0.02407 0.00509 -0.01325 0.08810 19 1PY -0.02600 0.04678 0.01309 0.02772 0.18382 20 1PZ -0.36723 0.46985 0.13496 0.34443 -0.03226 21 6 C 1S 0.00206 0.00146 -0.00453 0.00784 -0.08141 22 1PX 0.00207 -0.00853 0.00014 -0.01676 -0.01725 23 1PY 0.02990 -0.02503 -0.03637 -0.02080 0.29272 24 1PZ 0.33103 -0.35902 -0.38474 -0.33533 -0.01747 25 7 H 1S -0.00343 0.00103 -0.00349 0.00565 0.15147 26 8 H 1S 0.00010 0.00598 0.00083 0.00666 0.07435 27 9 H 1S 0.00134 0.00796 0.00674 -0.00981 0.19813 28 10 C 1S 0.00167 0.00567 0.00494 -0.01752 0.01624 29 1PX -0.05256 -0.04271 -0.01828 0.01175 0.01725 30 1PY -0.00502 -0.00345 0.00089 -0.00632 0.10397 31 1PZ 0.43670 0.40173 0.21815 -0.26639 -0.00436 32 11 C 1S 0.00240 -0.00146 0.00446 -0.01784 -0.01519 33 1PX 0.05864 0.03089 -0.04059 0.01222 -0.01242 34 1PY -0.00548 -0.00264 0.00015 0.00900 0.10501 35 1PZ 0.43512 0.24883 -0.38394 0.26704 -0.00669 36 12 H 1S -0.00194 -0.00351 0.01010 -0.00968 -0.19850 37 13 H 1S 0.00002 -0.00583 0.00399 0.00447 -0.07825 38 14 H 1S 0.00068 0.00747 -0.00273 0.00196 0.09515 39 15 H 1S 0.00185 -0.00457 -0.00080 0.00348 -0.15417 40 16 H 1S -0.00178 -0.00769 0.00028 0.00133 -0.09026 26 27 28 29 30 V V V V V Eigenvalues -- 0.14695 0.15775 0.17098 0.19260 0.20039 1 1 C 1S 0.00953 -0.18272 0.15302 -0.17761 0.34717 2 1PX 0.12840 0.03527 0.12200 0.36120 -0.12951 3 1PY 0.01368 -0.36420 0.37111 0.11141 -0.03737 4 1PZ 0.01236 0.03308 -0.02892 0.00757 0.00064 5 2 C 1S -0.17061 -0.11692 -0.15605 0.28105 -0.19256 6 1PX 0.39211 0.16437 0.36109 0.15988 -0.20453 7 1PY -0.15358 -0.12230 -0.02894 0.28368 -0.11006 8 1PZ 0.01178 0.01050 0.01651 -0.02655 0.00439 9 3 C 1S 0.15420 0.38252 0.19943 -0.19257 0.24029 10 1PX 0.39715 0.17089 0.25996 0.01467 -0.24764 11 1PY -0.12705 0.27692 -0.14054 0.12416 -0.08099 12 1PZ 0.06086 0.01163 0.01376 0.01507 -0.01740 13 4 C 1S 0.16241 -0.38011 -0.19791 -0.18729 -0.21032 14 1PX 0.39619 -0.16706 -0.25945 0.00802 0.21380 15 1PY 0.10953 0.27976 -0.13745 -0.12066 -0.06218 16 1PZ -0.06177 0.00736 0.01084 -0.01849 -0.01988 17 5 C 1S -0.17094 0.11659 0.15429 0.27829 0.22672 18 1PX 0.39320 -0.16059 -0.36035 0.15546 0.21566 19 1PY 0.14876 -0.12080 -0.02561 -0.28101 -0.10002 20 1PZ -0.00914 0.01127 0.01547 0.02975 0.00682 21 6 C 1S 0.01117 0.18232 -0.15200 -0.17328 -0.33037 22 1PX 0.12877 -0.03542 -0.11957 0.35737 0.17678 23 1PY -0.02014 -0.36458 0.37238 -0.11190 -0.02975 24 1PZ -0.00937 0.03080 -0.03221 -0.00341 -0.00039 25 7 H 1S -0.05820 0.11062 -0.03921 0.08981 -0.01275 26 8 H 1S -0.16921 -0.07660 -0.07873 -0.13257 -0.18637 27 9 H 1S -0.00955 -0.03554 0.13307 0.06541 0.04874 28 10 C 1S 0.05309 -0.06382 -0.03903 0.12367 -0.17612 29 1PX 0.14986 -0.03515 0.01775 0.08146 -0.28185 30 1PY 0.01114 0.01955 -0.05313 0.17195 -0.15141 31 1PZ 0.00154 0.00114 0.00682 0.00132 -0.02786 32 11 C 1S 0.05227 0.06381 0.03922 0.12046 0.15943 33 1PX 0.14938 0.03550 -0.01896 0.07175 0.23772 34 1PY -0.01347 0.02082 -0.05323 -0.17035 -0.12969 35 1PZ -0.00517 0.00221 0.00865 -0.00122 -0.02759 36 12 H 1S -0.00444 0.03511 -0.13319 0.06451 -0.08539 37 13 H 1S -0.16788 0.07403 0.07788 -0.13422 0.12927 38 14 H 1S 0.13894 -0.00973 -0.10659 -0.11300 0.04655 39 15 H 1S -0.05419 -0.11223 0.03931 0.09063 0.00507 40 16 H 1S 0.13977 0.01098 0.10574 -0.10873 -0.06123 31 32 33 34 35 V V V V V Eigenvalues -- 0.20154 0.21478 0.21783 0.22086 0.22207 1 1 C 1S -0.10080 -0.30949 -0.07805 -0.07843 0.10633 2 1PX -0.25382 -0.04157 0.07468 0.04847 0.25840 3 1PY 0.06684 0.11471 0.03190 0.08735 0.08312 4 1PZ -0.01213 -0.01109 -0.00153 -0.00563 -0.00135 5 2 C 1S -0.19686 0.12647 -0.10709 0.25906 0.22061 6 1PX -0.05458 0.18816 0.09963 -0.01227 0.06582 7 1PY 0.09649 0.08507 0.31313 -0.10769 -0.14948 8 1PZ -0.01567 -0.00062 -0.02093 0.00850 0.01506 9 3 C 1S -0.17225 0.19896 0.12473 -0.11212 0.01209 10 1PX 0.18108 -0.23531 -0.14822 -0.06280 -0.03358 11 1PY 0.12019 -0.12822 -0.10633 0.12062 -0.05663 12 1PZ 0.02874 -0.01084 -0.00949 -0.00839 -0.00136 13 4 C 1S -0.20987 -0.19421 0.13612 -0.11210 -0.00376 14 1PX 0.21387 0.22924 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1PY -0.16422 -0.15315 0.31131 0.27298 0.15973 35 1PZ -0.02535 -0.03522 0.00896 -0.03484 -0.01907 36 12 H 1S 0.23463 0.03234 0.37583 -0.22511 0.32442 37 13 H 1S 0.34657 -0.30616 0.02561 0.09470 0.20284 38 14 H 1S 0.08139 0.12336 0.13557 0.36696 0.21421 39 15 H 1S 0.05349 0.06584 -0.24932 -0.24903 -0.17378 40 16 H 1S 0.07377 -0.11903 0.12451 0.30590 -0.27759 36 37 38 39 40 V V V V V Eigenvalues -- 0.22540 0.22708 0.23024 0.23128 0.24218 1 1 C 1S -0.24503 0.06205 0.05191 0.18031 -0.04478 2 1PX -0.08765 -0.34206 0.12380 0.02468 0.12201 3 1PY 0.20304 0.17729 0.07783 -0.13840 -0.00974 4 1PZ -0.01938 -0.02271 -0.00335 0.01410 0.00300 5 2 C 1S 0.11179 -0.01741 0.20923 -0.07311 0.10724 6 1PX 0.20180 -0.05611 -0.01235 -0.16687 0.01267 7 1PY -0.09876 -0.33602 -0.13305 -0.01014 0.08961 8 1PZ 0.01326 0.02591 0.00883 -0.00902 -0.00460 9 3 C 1S 0.10566 0.03144 0.08967 -0.13829 0.00791 10 1PX 0.03162 0.10457 -0.10628 0.09704 -0.21131 11 1PY -0.06837 0.05750 0.22723 0.14565 -0.07227 12 1PZ 0.00790 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1S 0.84113 39 15 H 1S 0.84369 40 16 H 1S 0.84151 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138153 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169784 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.938124 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.938213 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169203 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138345 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843726 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853920 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.848996 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366036 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366344 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849073 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853752 0.000000 0.000000 0.000000 14 H 0.000000 0.841134 0.000000 0.000000 15 H 0.000000 0.000000 0.843690 0.000000 16 H 0.000000 0.000000 0.000000 0.841509 Mulliken charges: 1 1 C -0.138153 2 C -0.169784 3 C 0.061876 4 C 0.061787 5 C -0.169203 6 C -0.138345 7 H 0.156274 8 H 0.146080 9 H 0.151004 10 C -0.366036 11 C -0.366344 12 H 0.150927 13 H 0.146248 14 H 0.158866 15 H 0.156310 16 H 0.158491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007927 2 C -0.018780 3 C 0.061876 4 C 0.061787 5 C -0.018275 6 C 0.007903 10 C -0.051271 11 C -0.051167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2541 Y= 0.0077 Z= 0.0004 Tot= 0.2542 N-N= 1.866668380485D+02 E-N=-3.231421134731D+02 KE=-2.480485258722D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086403 -1.081340 2 O -1.008477 -0.999318 3 O -0.986424 -0.982320 4 O -0.899556 -0.888839 5 O -0.832248 -0.831623 6 O -0.763652 -0.752003 7 O -0.716942 -0.712793 8 O -0.625185 -0.604295 9 O -0.601541 -0.555543 10 O -0.589534 -0.589994 11 O -0.524905 -0.506165 12 O -0.520051 -0.476207 13 O -0.504698 -0.506756 14 O -0.488250 -0.473227 15 O -0.483491 -0.467956 16 O -0.445253 -0.422836 17 O -0.423668 -0.419705 18 O -0.395711 -0.399403 19 O -0.394112 -0.394356 20 O -0.315845 -0.337747 21 V -0.024747 -0.290893 22 V 0.042004 -0.252036 23 V 0.042229 -0.248312 24 V 0.097558 -0.216248 25 V 0.143848 -0.196521 26 V 0.146947 -0.192113 27 V 0.157753 -0.207540 28 V 0.170982 -0.177583 29 V 0.192603 -0.180375 30 V 0.200388 -0.189215 31 V 0.201537 -0.206191 32 V 0.214783 -0.188933 33 V 0.217832 -0.201067 34 V 0.220856 -0.217876 35 V 0.222066 -0.214420 36 V 0.225400 -0.213462 37 V 0.227077 -0.183102 38 V 0.230239 -0.198062 39 V 0.231277 -0.223123 40 V 0.242181 -0.220003 Total kinetic energy from orbitals=-2.480485258722D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000191934 -0.000584985 -0.000166791 2 6 -0.000070990 -0.000047054 -0.000452014 3 6 0.002544000 -0.000355218 0.000347877 4 6 0.000923224 0.000282485 0.000298010 5 6 -0.000472685 0.000278903 -0.000107182 6 6 0.000118681 -0.000007599 0.000202066 7 1 0.000894663 0.000017518 -0.000957689 8 1 0.000045470 0.000281933 0.000137048 9 1 -0.000053876 0.000186018 0.000162802 10 6 -0.004154764 0.000844794 0.001920619 11 6 0.001602941 0.000358317 -0.001125969 12 1 -0.000032773 -0.000159644 0.000119419 13 1 -0.000006634 -0.000023666 0.000097707 14 1 -0.001702526 -0.000160365 0.000257302 15 1 -0.000165933 -0.000439342 0.000518811 16 1 0.000723135 -0.000472095 -0.001252016 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154764 RMS 0.000936340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002167763 RMS 0.000468841 Search for a local minimum. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01053 0.01457 0.01599 0.01782 0.01852 Eigenvalues --- 0.02000 0.02074 0.02181 0.02432 0.02816 Eigenvalues --- 0.02825 0.02837 0.02839 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21999 0.22359 0.24353 0.24992 Eigenvalues --- 0.25000 0.32862 0.34077 0.34785 0.34803 Eigenvalues --- 0.34890 0.34972 0.35079 0.35707 0.35925 Eigenvalues --- 0.35934 0.36047 0.36590 0.53083 0.54798 Eigenvalues --- 0.56093 0.56442 RFO step: Lambda=-2.95714850D-04 EMin= 1.05309452D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01196586 RMS(Int)= 0.00028558 Iteration 2 RMS(Cart)= 0.00022434 RMS(Int)= 0.00018014 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54537 -0.00009 0.00000 -0.00017 -0.00017 2.54520 R2 2.75611 -0.00002 0.00000 -0.00002 -0.00002 2.75609 R3 2.05854 -0.00029 0.00000 -0.00083 -0.00083 2.05772 R4 2.78353 0.00019 0.00000 0.00051 0.00052 2.78405 R5 2.05997 -0.00014 0.00000 -0.00041 -0.00041 2.05955 R6 2.81040 -0.00002 0.00000 -0.00008 -0.00008 2.81033 R7 2.54173 -0.00217 0.00000 -0.00386 -0.00386 2.53787 R8 2.78336 0.00038 0.00000 0.00107 0.00107 2.78443 R9 2.53873 -0.00040 0.00000 -0.00071 -0.00071 2.53802 R10 2.54514 0.00006 0.00000 0.00013 0.00013 2.54527 R11 2.06025 -0.00017 0.00000 -0.00048 -0.00048 2.05978 R12 2.05721 -0.00005 0.00000 -0.00014 -0.00014 2.05707 R13 2.04007 -0.00011 0.00000 -0.00030 -0.00030 2.03978 R14 2.04185 -0.00045 0.00000 -0.00126 -0.00126 2.04059 R15 2.04543 -0.00138 0.00000 -0.00386 -0.00386 2.04157 R16 2.04199 -0.00053 0.00000 -0.00147 -0.00147 2.04053 A1 2.10781 -0.00023 0.00000 -0.00116 -0.00116 2.10665 A2 2.12794 0.00020 0.00000 0.00113 0.00112 2.12906 A3 2.04744 0.00003 0.00000 0.00004 0.00003 2.04747 A4 2.12897 0.00016 0.00000 0.00055 0.00055 2.12952 A5 2.12112 0.00004 0.00000 0.00047 0.00045 2.12157 A6 2.03308 -0.00020 0.00000 -0.00105 -0.00107 2.03202 A7 2.04179 0.00009 0.00000 0.00017 0.00018 2.04197 A8 2.09915 -0.00002 0.00000 0.00002 0.00001 2.09916 A9 2.14224 -0.00007 0.00000 -0.00020 -0.00021 2.14203 A10 2.04320 -0.00023 0.00000 -0.00096 -0.00098 2.04222 A11 2.14112 0.00014 0.00000 0.00073 0.00068 2.14181 A12 2.09861 0.00010 0.00000 0.00057 0.00053 2.09913 A13 2.12975 -0.00001 0.00000 -0.00010 -0.00009 2.12966 A14 2.03121 0.00004 0.00000 0.00030 0.00029 2.03150 A15 2.12211 -0.00003 0.00000 -0.00011 -0.00012 2.12198 A16 2.10465 0.00021 0.00000 0.00091 0.00091 2.10556 A17 2.04832 -0.00013 0.00000 -0.00061 -0.00062 2.04770 A18 2.13022 -0.00008 0.00000 -0.00029 -0.00029 2.12992 A19 2.15111 0.00019 0.00000 0.00220 0.00135 2.15246 A20 2.15738 0.00005 0.00000 0.00136 0.00051 2.15789 A21 1.97330 -0.00013 0.00000 0.00022 -0.00063 1.97267 A22 2.16176 -0.00037 0.00000 -0.00201 -0.00224 2.15952 A23 2.15342 0.00010 0.00000 0.00088 0.00065 2.15407 A24 1.96763 0.00030 0.00000 0.00214 0.00191 1.96954 D1 0.00561 0.00002 0.00000 0.00167 0.00167 0.00728 D2 -3.14029 -0.00017 0.00000 -0.00764 -0.00765 3.13525 D3 -3.13673 0.00014 0.00000 0.00696 0.00697 -3.12976 D4 0.00056 -0.00005 0.00000 -0.00235 -0.00235 -0.00180 D5 0.04450 0.00004 0.00000 0.00218 0.00218 0.04668 D6 -3.09915 0.00011 0.00000 0.00484 0.00484 -3.09431 D7 -3.09638 -0.00007 0.00000 -0.00288 -0.00287 -3.09926 D8 0.04316 -0.00001 0.00000 -0.00021 -0.00021 0.04294 D9 -0.10768 -0.00010 0.00000 -0.00502 -0.00502 -0.11270 D10 3.03273 -0.00019 0.00000 -0.01109 -0.01109 3.02165 D11 3.03801 0.00009 0.00000 0.00385 0.00384 3.04185 D12 -0.10476 -0.00001 0.00000 -0.00222 -0.00223 -0.10698 D13 0.15753 0.00008 0.00000 0.00450 0.00450 0.16203 D14 -2.95981 -0.00020 0.00000 -0.01187 -0.01187 -2.97168 D15 -2.98285 0.00018 0.00000 0.01073 0.01073 -2.97213 D16 0.18299 -0.00010 0.00000 -0.00564 -0.00564 0.17735 D17 -0.01614 0.00116 0.00000 0.04207 0.04206 0.02592 D18 -3.09684 -0.00118 0.00000 -0.04005 -0.04005 -3.13689 D19 3.12421 0.00106 0.00000 0.03564 0.03563 -3.12334 D20 0.04351 -0.00129 0.00000 -0.04648 -0.04647 -0.00297 D21 -0.11673 -0.00002 0.00000 -0.00099 -0.00099 -0.11771 D22 3.04121 -0.00016 0.00000 -0.00789 -0.00789 3.03332 D23 3.00124 0.00025 0.00000 0.01497 0.01496 3.01620 D24 -0.12401 0.00011 0.00000 0.00807 0.00806 -0.11595 D25 0.02654 -0.00070 0.00000 -0.02081 -0.02081 0.00573 D26 3.13665 0.00052 0.00000 0.02167 0.02168 -3.12486 D27 -3.09006 -0.00098 0.00000 -0.03767 -0.03767 -3.12773 D28 0.02005 0.00024 0.00000 0.00482 0.00481 0.02486 D29 0.01487 -0.00004 0.00000 -0.00242 -0.00242 0.01245 D30 -3.12457 -0.00010 0.00000 -0.00521 -0.00521 -3.12978 D31 3.13928 0.00011 0.00000 0.00484 0.00484 -3.13907 D32 -0.00016 0.00004 0.00000 0.00205 0.00205 0.00189 Item Value Threshold Converged? Maximum Force 0.002168 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.052920 0.001800 NO RMS Displacement 0.011969 0.001200 NO Predicted change in Energy=-1.496421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.551477 -1.211211 -0.286578 2 6 0 -1.446780 -1.368493 0.467701 3 6 0 -0.664124 -0.219605 0.955541 4 6 0 -1.058293 1.125542 0.458696 5 6 0 -2.316103 1.215269 -0.303494 6 6 0 -3.014482 0.120299 -0.660490 7 1 0 0.653862 -1.380433 2.170855 8 1 0 -3.135744 -2.060279 -0.637877 9 1 0 -1.091671 -2.356532 0.760082 10 6 0 0.349147 -0.407371 1.816721 11 6 0 -0.316206 2.224415 0.672254 12 1 0 -2.649155 2.217613 -0.572670 13 1 0 -3.938086 0.185724 -1.232877 14 1 0 0.619762 2.220717 1.211800 15 1 0 -0.598821 3.208697 0.329786 16 1 0 0.954849 0.394588 2.211722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346860 0.000000 3 C 2.467437 1.473255 0.000000 4 C 2.871488 2.524126 1.487160 0.000000 5 C 2.437928 2.833071 2.524493 1.473455 0.000000 6 C 1.458459 2.438648 2.872503 2.467744 1.346899 7 H 4.042500 2.704361 2.135789 3.484662 4.656260 8 H 1.088897 2.133887 3.469289 3.958249 3.393058 9 H 2.130326 1.089867 2.188026 3.495252 3.922779 10 C 3.672008 2.443146 1.342984 2.484943 3.772510 11 C 4.209432 3.772137 2.484860 1.343064 2.443368 12 H 3.442125 3.922783 3.495112 2.187961 1.089987 13 H 2.183940 3.393253 3.958825 3.469565 2.134138 14 H 4.907140 4.207934 2.769333 2.140664 3.453454 15 H 4.871177 4.657115 3.485555 2.137117 2.706263 16 H 4.595042 3.452229 2.139228 2.767695 4.207012 6 7 8 9 10 6 C 0.000000 7 H 4.870878 0.000000 8 H 2.184065 4.765740 0.000000 9 H 3.442371 2.447434 2.494051 0.000000 10 C 4.210583 1.079403 4.571830 2.644177 0.000000 11 C 3.672084 4.022656 5.293849 4.646949 2.945979 12 H 2.130704 5.602033 4.305970 5.012463 4.646454 13 H 1.088555 5.926569 2.458111 4.305465 5.294542 14 H 4.596189 3.726826 5.987659 4.907572 2.710352 15 H 4.044041 5.100869 5.927433 5.603556 4.023129 16 H 4.907180 1.800823 5.556936 3.723462 1.079833 11 12 13 14 15 11 C 0.000000 12 H 2.644339 0.000000 13 H 4.572067 2.495153 0.000000 14 H 1.080352 3.724266 5.558023 0.000000 15 H 1.079800 2.449601 4.767701 1.799722 0.000000 16 H 2.708100 4.905619 5.987462 2.108761 3.724887 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.845671 -0.726964 0.060846 2 6 0 0.687524 -1.414000 0.087407 3 6 0 -0.620693 -0.743504 -0.009982 4 6 0 -0.620166 0.743538 0.008747 5 6 0 0.688465 1.413543 -0.089467 6 6 0 1.846618 0.726647 -0.057972 7 1 0 -1.759450 -2.547230 -0.116753 8 1 0 2.812643 -1.223880 0.121977 9 1 0 0.670693 -2.500611 0.169900 10 6 0 -1.746328 -1.467908 -0.118560 11 6 0 -1.745411 1.468513 0.118558 12 1 0 0.671220 2.499609 -0.180215 13 1 0 2.813805 1.222326 -0.119652 14 1 0 -2.731514 1.036042 0.206475 15 1 0 -1.759635 2.548219 0.118320 16 1 0 -2.731839 -1.033659 -0.197518 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2124125 2.3564551 1.3652983 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6940976467 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000023 0.000020 -0.001487 Ang= -0.17 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.873256008189E-01 A.U. after 12 cycles NFock= 11 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000099908 -0.000276716 0.000055582 2 6 -0.000509392 -0.000048689 0.000232945 3 6 0.000172038 -0.000115041 -0.000669276 4 6 -0.000458610 0.000187838 0.000493662 5 6 -0.000067177 -0.000056989 -0.000236779 6 6 0.000107491 0.000164603 0.000109013 7 1 -0.000354507 0.000034303 0.000651440 8 1 0.000104430 0.000094812 -0.000081826 9 1 0.000088686 0.000027459 -0.000069858 10 6 0.001307663 -0.000213505 -0.001121837 11 6 -0.000178527 0.000645829 0.000953194 12 1 0.000085605 -0.000075074 -0.000063549 13 1 -0.000034551 0.000003691 0.000010486 14 1 -0.000070623 -0.000152672 -0.000348240 15 1 0.000227697 -0.000241732 -0.000472528 16 1 -0.000320316 0.000021883 0.000557572 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307663 RMS 0.000392071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000722649 RMS 0.000203590 Search for a local minimum. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -8.31D-05 DEPred=-1.50D-04 R= 5.56D-01 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 5.0454D-01 3.0363D-01 Trust test= 5.56D-01 RLast= 1.01D-01 DXMaxT set to 3.04D-01 ITU= 1 0 Eigenvalues --- 0.01053 0.01426 0.01606 0.01774 0.01862 Eigenvalues --- 0.02006 0.02074 0.02181 0.02432 0.02746 Eigenvalues --- 0.02818 0.02833 0.04381 0.15915 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.21957 0.22348 0.24341 0.24999 Eigenvalues --- 0.25006 0.32867 0.34089 0.34753 0.34799 Eigenvalues --- 0.34853 0.34972 0.35027 0.35379 0.35899 Eigenvalues --- 0.35939 0.36052 0.36593 0.53082 0.54797 Eigenvalues --- 0.56214 0.56517 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.18261228D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69492 0.30508 Iteration 1 RMS(Cart)= 0.00326736 RMS(Int)= 0.00004528 Iteration 2 RMS(Cart)= 0.00002660 RMS(Int)= 0.00003871 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54520 -0.00004 0.00005 -0.00014 -0.00008 2.54511 R2 2.75609 0.00007 0.00001 0.00005 0.00005 2.75614 R3 2.05772 -0.00010 0.00025 -0.00050 -0.00025 2.05747 R4 2.78405 0.00023 -0.00016 0.00068 0.00052 2.78457 R5 2.05955 -0.00001 0.00013 -0.00018 -0.00005 2.05950 R6 2.81033 0.00031 0.00002 0.00070 0.00073 2.81105 R7 2.53787 0.00056 0.00118 -0.00068 0.00050 2.53837 R8 2.78443 0.00006 -0.00033 0.00052 0.00020 2.78462 R9 2.53802 0.00021 0.00022 0.00001 0.00023 2.53825 R10 2.54527 -0.00010 -0.00004 -0.00011 -0.00015 2.54512 R11 2.05978 -0.00008 0.00015 -0.00033 -0.00018 2.05959 R12 2.05707 0.00002 0.00004 0.00000 0.00004 2.05711 R13 2.03978 0.00008 0.00009 0.00005 0.00014 2.03992 R14 2.04059 0.00004 0.00038 -0.00037 0.00002 2.04060 R15 2.04157 -0.00023 0.00118 -0.00182 -0.00065 2.04092 R16 2.04053 -0.00013 0.00045 -0.00077 -0.00032 2.04020 A1 2.10665 -0.00007 0.00035 -0.00062 -0.00027 2.10638 A2 2.12906 0.00007 -0.00034 0.00064 0.00030 2.12936 A3 2.04747 0.00000 -0.00001 -0.00002 -0.00002 2.04745 A4 2.12952 0.00008 -0.00017 0.00065 0.00048 2.13000 A5 2.12157 0.00001 -0.00014 0.00015 0.00001 2.12159 A6 2.03202 -0.00008 0.00033 -0.00078 -0.00046 2.03156 A7 2.04197 -0.00007 -0.00005 0.00021 0.00014 2.04211 A8 2.09916 -0.00002 0.00000 -0.00025 -0.00026 2.09890 A9 2.14203 0.00009 0.00007 -0.00003 0.00003 2.14206 A10 2.04222 -0.00007 0.00030 -0.00021 0.00008 2.04231 A11 2.14181 0.00013 -0.00021 0.00040 0.00020 2.14201 A12 2.09913 -0.00007 -0.00016 -0.00020 -0.00036 2.09878 A13 2.12966 0.00006 0.00003 0.00034 0.00036 2.13002 A14 2.03150 -0.00004 -0.00009 -0.00013 -0.00021 2.03129 A15 2.12198 -0.00002 0.00004 -0.00019 -0.00014 2.12184 A16 2.10556 0.00010 -0.00028 0.00061 0.00033 2.10589 A17 2.04770 -0.00005 0.00019 -0.00036 -0.00017 2.04753 A18 2.12992 -0.00005 0.00009 -0.00025 -0.00016 2.12976 A19 2.15246 0.00010 -0.00041 0.00072 0.00049 2.15295 A20 2.15789 0.00007 -0.00016 0.00032 0.00035 2.15824 A21 1.97267 -0.00015 0.00019 -0.00105 -0.00067 1.97200 A22 2.15952 -0.00008 0.00068 -0.00119 -0.00047 2.15905 A23 2.15407 -0.00005 -0.00020 -0.00002 -0.00018 2.15390 A24 1.96954 0.00014 -0.00058 0.00123 0.00069 1.97023 D1 0.00728 -0.00003 -0.00051 -0.00054 -0.00105 0.00623 D2 3.13525 0.00009 0.00233 0.00053 0.00286 3.13811 D3 -3.12976 -0.00012 -0.00213 -0.00180 -0.00392 -3.13369 D4 -0.00180 0.00000 0.00072 -0.00073 -0.00001 -0.00181 D5 0.04668 -0.00002 -0.00066 -0.00062 -0.00128 0.04540 D6 -3.09431 -0.00004 -0.00148 -0.00038 -0.00186 -3.09616 D7 -3.09926 0.00006 0.00088 0.00059 0.00146 -3.09779 D8 0.04294 0.00004 0.00006 0.00082 0.00089 0.04383 D9 -0.11270 0.00016 0.00153 0.00467 0.00620 -0.10650 D10 3.02165 -0.00003 0.00338 -0.00544 -0.00205 3.01959 D11 3.04185 0.00004 -0.00117 0.00365 0.00248 3.04433 D12 -0.10698 -0.00015 0.00068 -0.00646 -0.00578 -0.11276 D13 0.16203 -0.00022 -0.00137 -0.00749 -0.00886 0.15317 D14 -2.97168 -0.00002 0.00362 -0.00560 -0.00198 -2.97366 D15 -2.97213 -0.00002 -0.00327 0.00288 -0.00039 -2.97251 D16 0.17735 0.00018 0.00172 0.00478 0.00650 0.18385 D17 0.02592 -0.00052 -0.01283 0.00392 -0.00891 0.01701 D18 -3.13689 0.00064 0.01222 0.00317 0.01538 -3.12151 D19 -3.12334 -0.00072 -0.01087 -0.00678 -0.01766 -3.14100 D20 -0.00297 0.00044 0.01418 -0.00754 0.00664 0.00367 D21 -0.11771 0.00016 0.00030 0.00671 0.00701 -0.11070 D22 3.03332 0.00016 0.00241 0.00396 0.00637 3.03969 D23 3.01620 -0.00003 -0.00456 0.00487 0.00031 3.01651 D24 -0.11595 -0.00003 -0.00246 0.00212 -0.00034 -0.11629 D25 0.00573 0.00014 0.00635 -0.00544 0.00091 0.00664 D26 -3.12486 -0.00057 -0.00661 -0.00781 -0.01443 -3.13929 D27 -3.12773 0.00035 0.01149 -0.00349 0.00801 -3.11973 D28 0.02486 -0.00037 -0.00147 -0.00586 -0.00733 0.01754 D29 0.01245 -0.00004 0.00074 -0.00263 -0.00189 0.01056 D30 -3.12978 -0.00002 0.00159 -0.00288 -0.00129 -3.13107 D31 -3.13907 -0.00004 -0.00148 0.00026 -0.00121 -3.14028 D32 0.00189 -0.00002 -0.00063 0.00002 -0.00061 0.00128 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000204 0.000300 YES Maximum Displacement 0.011136 0.001800 NO RMS Displacement 0.003265 0.001200 NO Predicted change in Energy=-2.694458D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552022 -1.211243 -0.285837 2 6 0 -1.446053 -1.368647 0.466472 3 6 0 -0.660884 -0.220130 0.951969 4 6 0 -1.059388 1.126364 0.461114 5 6 0 -2.316601 1.215425 -0.302337 6 6 0 -3.015040 0.120494 -0.659037 7 1 0 0.650441 -1.380828 2.175606 8 1 0 -3.135806 -2.060034 -0.638201 9 1 0 -1.089205 -2.356801 0.756241 10 6 0 0.352419 -0.408590 1.813373 11 6 0 -0.317832 2.225816 0.674298 12 1 0 -2.649444 2.217560 -0.572155 13 1 0 -3.938726 0.186046 -1.231319 14 1 0 0.620867 2.221295 1.208381 15 1 0 -0.597426 3.208370 0.324991 16 1 0 0.951374 0.393843 2.217614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346815 0.000000 3 C 2.467969 1.473530 0.000000 4 C 2.872333 2.524801 1.487545 0.000000 5 C 2.438116 2.833081 2.524976 1.473558 0.000000 6 C 1.458488 2.438448 2.872876 2.468013 1.346820 7 H 4.042676 2.704917 2.136371 3.485543 4.656616 8 H 1.088766 2.133912 3.469745 3.958931 3.393012 9 H 2.130272 1.089841 2.187951 3.495772 3.922739 10 C 3.672425 2.443431 1.343248 2.485535 3.773237 11 C 4.210325 3.773095 2.485445 1.343186 2.443314 12 H 3.442115 3.922726 3.495663 2.187838 1.089891 13 H 2.183873 3.393079 3.959290 3.469743 2.133991 14 H 4.907364 4.208357 2.769329 2.140219 3.452935 15 H 4.870988 4.657174 3.485934 2.136981 2.705722 16 H 4.595362 3.452612 2.139672 2.768582 4.207709 6 7 8 9 10 6 C 0.000000 7 H 4.870823 0.000000 8 H 2.183969 4.765973 0.000000 9 H 3.442214 2.448160 2.494216 0.000000 10 C 4.210999 1.079480 4.572220 2.644113 0.000000 11 C 3.672205 4.024843 5.294539 4.647807 2.947342 12 H 2.130468 5.602484 4.305662 5.012360 4.647428 13 H 1.088577 5.926440 2.457915 4.305372 5.295060 14 H 4.595697 3.729837 5.987674 4.907926 2.711895 15 H 4.043284 5.103203 5.926820 5.603476 4.024908 16 H 4.907370 1.800495 5.557179 3.723656 1.079841 11 12 13 14 15 11 C 0.000000 12 H 2.643885 0.000000 13 H 4.571970 2.494753 0.000000 14 H 1.080010 3.723608 5.557361 0.000000 15 H 1.079629 2.448950 4.766637 1.799704 0.000000 16 H 2.710874 4.906593 5.987604 2.113615 3.728588 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846036 -0.726909 0.059647 2 6 0 0.687965 -1.413940 0.087394 3 6 0 -0.620993 -0.743767 -0.006362 4 6 0 -0.620685 0.743722 0.006472 5 6 0 0.688305 1.413638 -0.089105 6 6 0 1.846422 0.726808 -0.058217 7 1 0 -1.758319 -2.548273 -0.126057 8 1 0 2.813068 -1.223307 0.121695 9 1 0 0.671177 -2.500375 0.171836 10 6 0 -1.746349 -1.468904 -0.116204 11 6 0 -1.745700 1.469229 0.116599 12 1 0 0.671185 2.499761 -0.178019 13 1 0 2.813531 1.222778 -0.119165 14 1 0 -2.730967 1.036813 0.209801 15 1 0 -1.758449 2.548750 0.125023 16 1 0 -2.731231 -1.035407 -0.206455 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2108381 2.3562623 1.3648993 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6815065096 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000020 -0.000004 -0.000059 Ang= 0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872988444314E-01 A.U. after 11 cycles NFock= 10 Conv=0.99D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019556 -0.000133926 -0.000019302 2 6 0.000003933 0.000045377 -0.000128130 3 6 -0.000263613 0.000057994 0.000128327 4 6 0.000043097 -0.000107731 -0.000133848 5 6 -0.000069882 -0.000030115 0.000080801 6 6 0.000042574 0.000085153 0.000080148 7 1 0.000020706 0.000000044 0.000058952 8 1 0.000008573 0.000047261 0.000021973 9 1 0.000033700 0.000009050 0.000014023 10 6 0.000087924 -0.000007686 -0.000124452 11 6 0.000119538 0.000197504 0.000086954 12 1 0.000059304 -0.000016703 -0.000062029 13 1 -0.000026777 0.000002379 -0.000010284 14 1 -0.000088753 -0.000052146 0.000024470 15 1 -0.000022718 -0.000077073 -0.000046421 16 1 0.000032837 -0.000019380 0.000028820 ------------------------------------------------------------------- Cartesian Forces: Max 0.000263613 RMS 0.000080169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000087926 RMS 0.000036288 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.68D-05 DEPred=-2.69D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-02 DXNew= 5.1065D-01 1.0982D-01 Trust test= 9.93D-01 RLast= 3.66D-02 DXMaxT set to 3.04D-01 ITU= 1 1 0 Eigenvalues --- 0.01036 0.01419 0.01638 0.01847 0.01916 Eigenvalues --- 0.02006 0.02077 0.02174 0.02430 0.02648 Eigenvalues --- 0.02818 0.02833 0.04398 0.15705 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16007 0.21900 0.22336 0.24340 0.24997 Eigenvalues --- 0.24999 0.33013 0.34080 0.34666 0.34800 Eigenvalues --- 0.34825 0.34970 0.35062 0.35275 0.35894 Eigenvalues --- 0.35935 0.36047 0.36587 0.53084 0.54778 Eigenvalues --- 0.56176 0.56446 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.58130382D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.90837 0.05615 0.03548 Iteration 1 RMS(Cart)= 0.00131541 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000130 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54511 -0.00004 0.00001 -0.00009 -0.00008 2.54504 R2 2.75614 0.00004 0.00000 0.00011 0.00011 2.75625 R3 2.05747 -0.00005 0.00005 -0.00020 -0.00015 2.05732 R4 2.78457 -0.00002 -0.00007 0.00004 -0.00003 2.78454 R5 2.05950 0.00001 0.00002 -0.00001 0.00001 2.05951 R6 2.81105 -0.00006 -0.00006 -0.00006 -0.00013 2.81093 R7 2.53837 0.00009 0.00009 0.00005 0.00014 2.53851 R8 2.78462 -0.00004 -0.00006 -0.00003 -0.00008 2.78454 R9 2.53825 0.00007 0.00000 0.00012 0.00012 2.53838 R10 2.54512 -0.00005 0.00001 -0.00010 -0.00009 2.54504 R11 2.05959 -0.00002 0.00003 -0.00010 -0.00006 2.05953 R12 2.05711 0.00003 0.00000 0.00007 0.00008 2.05719 R13 2.03992 0.00003 0.00000 0.00007 0.00007 2.03999 R14 2.04060 0.00001 0.00004 -0.00001 0.00003 2.04063 R15 2.04092 -0.00006 0.00020 -0.00043 -0.00023 2.04069 R16 2.04020 -0.00005 0.00008 -0.00024 -0.00016 2.04005 A1 2.10638 -0.00005 0.00007 -0.00030 -0.00023 2.10614 A2 2.12936 0.00004 -0.00007 0.00028 0.00021 2.12958 A3 2.04745 0.00001 0.00000 0.00002 0.00002 2.04747 A4 2.13000 0.00002 -0.00006 0.00015 0.00008 2.13008 A5 2.12159 0.00003 -0.00002 0.00021 0.00019 2.12178 A6 2.03156 -0.00005 0.00008 -0.00036 -0.00028 2.03128 A7 2.04211 0.00001 -0.00002 0.00004 0.00002 2.04213 A8 2.09890 -0.00001 0.00002 -0.00003 -0.00001 2.09889 A9 2.14206 0.00000 0.00000 0.00002 0.00002 2.14208 A10 2.04231 -0.00001 0.00003 -0.00011 -0.00009 2.04222 A11 2.14201 0.00001 -0.00004 0.00012 0.00008 2.14209 A12 2.09878 0.00000 0.00001 0.00001 0.00002 2.09880 A13 2.13002 0.00001 -0.00003 0.00008 0.00005 2.13007 A14 2.03129 -0.00002 0.00001 -0.00011 -0.00010 2.03119 A15 2.12184 0.00001 0.00002 0.00003 0.00005 2.12189 A16 2.10589 0.00002 -0.00006 0.00016 0.00010 2.10599 A17 2.04753 -0.00001 0.00004 -0.00009 -0.00005 2.04748 A18 2.12976 -0.00001 0.00003 -0.00008 -0.00005 2.12971 A19 2.15295 0.00003 -0.00009 0.00029 0.00022 2.15317 A20 2.15824 0.00003 -0.00005 0.00022 0.00019 2.15842 A21 1.97200 -0.00006 0.00008 -0.00052 -0.00041 1.97159 A22 2.15905 -0.00004 0.00012 -0.00040 -0.00027 2.15878 A23 2.15390 -0.00005 -0.00001 -0.00029 -0.00029 2.15361 A24 1.97023 0.00009 -0.00013 0.00068 0.00056 1.97079 D1 0.00623 0.00002 0.00004 0.00096 0.00099 0.00722 D2 3.13811 0.00001 0.00001 0.00062 0.00063 3.13874 D3 -3.13369 0.00002 0.00011 0.00048 0.00059 -3.13310 D4 -0.00181 0.00001 0.00008 0.00014 0.00023 -0.00158 D5 0.04540 0.00001 0.00004 0.00039 0.00043 0.04582 D6 -3.09616 -0.00001 0.00000 -0.00084 -0.00084 -3.09700 D7 -3.09779 0.00001 -0.00003 0.00084 0.00081 -3.09698 D8 0.04383 -0.00001 -0.00007 -0.00038 -0.00045 0.04338 D9 -0.10650 -0.00004 -0.00039 -0.00103 -0.00142 -0.10792 D10 3.01959 0.00002 0.00058 0.00095 0.00154 3.02113 D11 3.04433 -0.00003 -0.00036 -0.00071 -0.00107 3.04325 D12 -0.11276 0.00004 0.00061 0.00127 0.00188 -0.11088 D13 0.15317 0.00003 0.00065 -0.00016 0.00049 0.15366 D14 -2.97366 0.00001 0.00060 -0.00133 -0.00073 -2.97439 D15 -2.97251 -0.00004 -0.00035 -0.00219 -0.00254 -2.97505 D16 0.18385 -0.00006 -0.00040 -0.00336 -0.00376 0.18009 D17 0.01701 -0.00006 -0.00068 -0.00222 -0.00290 0.01411 D18 -3.12151 -0.00004 0.00001 -0.00131 -0.00130 -3.12280 D19 -3.14100 0.00001 0.00035 -0.00012 0.00023 -3.14077 D20 0.00367 0.00003 0.00104 0.00079 0.00183 0.00550 D21 -0.11070 0.00000 -0.00061 0.00147 0.00086 -0.10984 D22 3.03969 0.00003 -0.00030 0.00207 0.00176 3.04145 D23 3.01651 0.00003 -0.00056 0.00261 0.00205 3.01856 D24 -0.11629 0.00005 -0.00025 0.00321 0.00295 -0.11334 D25 0.00664 -0.00004 0.00066 -0.00154 -0.00088 0.00575 D26 -3.13929 -0.00002 0.00055 -0.00157 -0.00102 -3.14031 D27 -3.11973 -0.00006 0.00060 -0.00274 -0.00214 -3.12187 D28 0.01754 -0.00005 0.00050 -0.00278 -0.00228 0.01526 D29 0.01056 -0.00003 0.00026 -0.00162 -0.00136 0.00921 D30 -3.13107 0.00000 0.00030 -0.00033 -0.00003 -3.13110 D31 -3.14028 -0.00005 -0.00006 -0.00224 -0.00231 3.14060 D32 0.00128 -0.00003 -0.00002 -0.00096 -0.00098 0.00030 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005935 0.001800 NO RMS Displacement 0.001315 0.001200 NO Predicted change in Energy=-9.843604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.552544 -1.211313 -0.285282 2 6 0 -1.446376 -1.368558 0.466695 3 6 0 -0.661546 -0.219999 0.952597 4 6 0 -1.059452 1.126359 0.461088 5 6 0 -2.316278 1.215346 -0.302925 6 6 0 -3.015301 0.120529 -0.658654 7 1 0 0.651105 -1.380868 2.175043 8 1 0 -3.136432 -2.059978 -0.637536 9 1 0 -1.089048 -2.356587 0.756320 10 6 0 0.353191 -0.408718 1.812370 11 6 0 -0.318413 2.226033 0.675333 12 1 0 -2.647825 2.217343 -0.574714 13 1 0 -3.938767 0.186128 -1.231363 14 1 0 0.618945 2.221587 1.211521 15 1 0 -0.597453 3.208157 0.324631 16 1 0 0.952868 0.393481 2.216047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346775 0.000000 3 C 2.467979 1.473515 0.000000 4 C 2.872473 2.524749 1.487478 0.000000 5 C 2.438198 2.832950 2.524815 1.473515 0.000000 6 C 1.458546 2.438302 2.872673 2.467967 1.346775 7 H 4.042934 2.705186 2.136596 3.485661 4.656824 8 H 1.088688 2.133934 3.469741 3.958986 3.392988 9 H 2.130354 1.089847 2.187759 3.495562 3.922601 10 C 3.672547 2.443476 1.343323 2.485556 3.773344 11 C 4.210638 3.773184 2.485496 1.343251 2.443347 12 H 3.442170 3.922589 3.495514 2.187706 1.089858 13 H 2.183924 3.393002 3.959141 3.469709 2.133954 14 H 4.907501 4.208261 2.769123 2.140021 3.452767 15 H 4.870943 4.656949 3.485786 2.136807 2.705454 16 H 4.595641 3.452736 2.139859 2.768831 4.208087 6 7 8 9 10 6 C 0.000000 7 H 4.870992 0.000000 8 H 2.183971 4.766260 0.000000 9 H 3.442195 2.448048 2.494513 0.000000 10 C 4.211034 1.079518 4.572326 2.643764 0.000000 11 C 3.672313 4.024777 5.294785 4.647671 2.947172 12 H 2.130426 5.602787 4.305597 5.012213 4.647630 13 H 1.088617 5.926719 2.457919 4.305483 5.295192 14 H 4.595623 3.729221 5.987793 4.907558 2.711116 15 H 4.043054 5.103142 5.926671 5.603070 4.024783 16 H 4.907624 1.800293 5.557407 3.723318 1.079857 11 12 13 14 15 11 C 0.000000 12 H 2.643644 0.000000 13 H 4.572053 2.494706 0.000000 14 H 1.079887 3.723229 5.557294 0.000000 15 H 1.079547 2.448379 4.766357 1.799866 0.000000 16 H 2.710757 4.907118 5.987965 2.112474 3.728719 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846159 -0.727052 0.059127 2 6 0 0.688015 -1.413872 0.087119 3 6 0 -0.620872 -0.743674 -0.007197 4 6 0 -0.620644 0.743740 0.006628 5 6 0 0.688357 1.413652 -0.088135 6 6 0 1.846409 0.726753 -0.058362 7 1 0 -1.758613 -2.548287 -0.125347 8 1 0 2.813158 -1.223360 0.121036 9 1 0 0.670852 -2.500284 0.171858 10 6 0 -1.746467 -1.468888 -0.114987 11 6 0 -1.745850 1.469253 0.115550 12 1 0 0.671244 2.499939 -0.174617 13 1 0 2.813541 1.222834 -0.118747 14 1 0 -2.731119 1.036599 0.206177 15 1 0 -1.758176 2.548683 0.125553 16 1 0 -2.731535 -1.035597 -0.204372 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2111272 2.3562073 1.3648358 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6824529175 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000006 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872976772160E-01 A.U. after 9 cycles NFock= 8 Conv=0.36D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005738 -0.000046916 -0.000012242 2 6 -0.000019854 0.000019488 0.000013145 3 6 0.000022551 0.000009988 -0.000007455 4 6 -0.000009191 -0.000034784 0.000014283 5 6 -0.000000124 -0.000007239 -0.000008977 6 6 0.000022416 0.000015414 -0.000012300 7 1 0.000016171 0.000004505 0.000005401 8 1 0.000000603 0.000019280 0.000007431 9 1 0.000015663 -0.000004545 0.000002734 10 6 -0.000051396 -0.000001588 -0.000031467 11 6 0.000038308 0.000080030 0.000031526 12 1 0.000013380 0.000003234 -0.000023053 13 1 -0.000027044 -0.000000216 0.000020404 14 1 -0.000018026 -0.000024002 0.000023646 15 1 -0.000020354 -0.000022932 -0.000020806 16 1 0.000022637 -0.000009715 -0.000002270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080030 RMS 0.000022978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042573 RMS 0.000014093 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-06 DEPred=-9.84D-07 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.22D-03 DXNew= 5.1065D-01 2.7664D-02 Trust test= 1.19D+00 RLast= 9.22D-03 DXMaxT set to 3.04D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00673 0.01391 0.01616 0.01832 0.02005 Eigenvalues --- 0.02051 0.02133 0.02286 0.02478 0.02686 Eigenvalues --- 0.02818 0.02908 0.04476 0.15144 0.15985 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16024 0.21864 0.22321 0.24320 0.24996 Eigenvalues --- 0.25013 0.32984 0.34106 0.34655 0.34801 Eigenvalues --- 0.34804 0.34961 0.35064 0.35399 0.35889 Eigenvalues --- 0.35930 0.36055 0.36586 0.53083 0.54870 Eigenvalues --- 0.56293 0.56845 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.76176927D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.48232 -0.37917 -0.06331 -0.03984 Iteration 1 RMS(Cart)= 0.00239677 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000287 RMS(Int)= 0.00000453 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54501 R2 2.75625 0.00001 0.00006 0.00002 0.00008 2.75633 R3 2.05732 -0.00002 -0.00013 -0.00002 -0.00015 2.05717 R4 2.78454 0.00000 0.00006 -0.00004 0.00002 2.78456 R5 2.05951 0.00001 -0.00002 0.00006 0.00004 2.05955 R6 2.81093 -0.00001 0.00001 -0.00006 -0.00005 2.81088 R7 2.53851 -0.00003 -0.00003 0.00000 -0.00003 2.53848 R8 2.78454 0.00001 0.00002 0.00001 0.00003 2.78457 R9 2.53838 0.00003 0.00005 0.00008 0.00013 2.53851 R10 2.54504 0.00000 -0.00005 0.00002 -0.00003 2.54500 R11 2.05953 0.00000 -0.00007 0.00005 -0.00002 2.05952 R12 2.05719 0.00001 0.00004 0.00004 0.00008 2.05727 R13 2.03999 0.00000 0.00004 0.00000 0.00004 2.04003 R14 2.04063 0.00000 -0.00003 0.00005 0.00002 2.04065 R15 2.04069 0.00000 -0.00033 0.00017 -0.00017 2.04053 R16 2.04005 -0.00001 -0.00017 0.00005 -0.00012 2.03993 A1 2.10614 -0.00002 -0.00019 0.00000 -0.00019 2.10595 A2 2.12958 0.00002 0.00018 0.00004 0.00022 2.12980 A3 2.04747 0.00000 0.00001 -0.00004 -0.00003 2.04744 A4 2.13008 0.00001 0.00011 0.00005 0.00016 2.13024 A5 2.12178 0.00001 0.00011 0.00002 0.00013 2.12191 A6 2.03128 -0.00002 -0.00022 -0.00006 -0.00029 2.03099 A7 2.04213 0.00001 0.00003 0.00011 0.00014 2.04227 A8 2.09889 -0.00002 -0.00003 -0.00012 -0.00015 2.09874 A9 2.14208 0.00001 0.00001 0.00002 0.00002 2.14211 A10 2.04222 -0.00001 -0.00007 0.00008 0.00000 2.04222 A11 2.14209 0.00001 0.00009 -0.00002 0.00007 2.14215 A12 2.09880 0.00000 -0.00001 -0.00006 -0.00006 2.09874 A13 2.13007 0.00000 0.00006 0.00007 0.00013 2.13019 A14 2.03119 0.00000 -0.00006 -0.00004 -0.00010 2.03109 A15 2.12189 0.00000 0.00000 -0.00003 -0.00002 2.12186 A16 2.10599 0.00000 0.00012 -0.00001 0.00011 2.10610 A17 2.04748 0.00000 -0.00007 -0.00001 -0.00008 2.04740 A18 2.12971 0.00000 -0.00005 0.00003 -0.00002 2.12969 A19 2.15317 0.00001 0.00021 0.00002 0.00021 2.15337 A20 2.15842 0.00001 0.00015 0.00007 0.00020 2.15862 A21 1.97159 -0.00002 -0.00029 -0.00009 -0.00040 1.97118 A22 2.15878 -0.00002 -0.00027 -0.00001 -0.00028 2.15850 A23 2.15361 -0.00003 -0.00013 -0.00022 -0.00035 2.15326 A24 1.97079 0.00004 0.00042 0.00023 0.00064 1.97142 D1 0.00722 0.00001 0.00044 0.00028 0.00072 0.00794 D2 3.13874 0.00001 0.00030 0.00077 0.00107 3.13981 D3 -3.13310 0.00001 0.00016 0.00006 0.00022 -3.13288 D4 -0.00158 0.00001 0.00002 0.00055 0.00056 -0.00102 D5 0.04582 0.00000 0.00016 -0.00066 -0.00050 0.04532 D6 -3.09700 0.00001 -0.00040 0.00025 -0.00015 -3.09715 D7 -3.09698 0.00000 0.00043 -0.00045 -0.00002 -3.09700 D8 0.04338 0.00001 -0.00014 0.00046 0.00033 0.04371 D9 -0.10792 0.00000 -0.00024 0.00120 0.00096 -0.10696 D10 3.02113 0.00001 0.00009 0.00148 0.00156 3.02269 D11 3.04325 0.00000 -0.00011 0.00074 0.00063 3.04388 D12 -0.11088 0.00000 0.00022 0.00101 0.00123 -0.10965 D13 0.15366 -0.00002 -0.00050 -0.00226 -0.00276 0.15090 D14 -2.97439 -0.00002 -0.00103 -0.00251 -0.00354 -2.97793 D15 -2.97505 -0.00002 -0.00084 -0.00254 -0.00338 -2.97843 D16 0.18009 -0.00002 -0.00137 -0.00279 -0.00416 0.17593 D17 0.01411 0.00000 -0.00064 -0.00018 -0.00082 0.01329 D18 -3.12280 -0.00002 -0.00063 -0.00021 -0.00084 -3.12365 D19 -3.14077 0.00001 -0.00029 0.00011 -0.00018 -3.14095 D20 0.00550 -0.00001 -0.00028 0.00008 -0.00020 0.00530 D21 -0.10984 0.00002 0.00110 0.00201 0.00311 -0.10673 D22 3.04145 0.00001 0.00119 0.00133 0.00253 3.04397 D23 3.01856 0.00003 0.00162 0.00225 0.00387 3.02243 D24 -0.11334 0.00002 0.00171 0.00157 0.00328 -0.11006 D25 0.00575 -0.00002 -0.00116 -0.00012 -0.00128 0.00447 D26 -3.14031 -0.00001 -0.00112 0.00001 -0.00110 -3.14141 D27 -3.12187 -0.00002 -0.00171 -0.00038 -0.00209 -3.12395 D28 0.01526 -0.00001 -0.00166 -0.00024 -0.00191 0.01335 D29 0.00921 -0.00001 -0.00095 -0.00055 -0.00150 0.00771 D30 -3.13110 -0.00002 -0.00036 -0.00151 -0.00186 -3.13296 D31 3.14060 0.00000 -0.00104 0.00016 -0.00088 3.13972 D32 0.00030 -0.00002 -0.00045 -0.00079 -0.00125 -0.00094 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.009777 0.001800 NO RMS Displacement 0.002397 0.001200 NO Predicted change in Energy=-4.155409D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.553473 -1.211398 -0.284178 2 6 0 -1.447176 -1.368479 0.467615 3 6 0 -0.661488 -0.219990 0.952324 4 6 0 -1.059334 1.126385 0.460894 5 6 0 -2.315087 1.215126 -0.304942 6 6 0 -3.014982 0.120437 -0.659282 7 1 0 0.652407 -1.381104 2.173405 8 1 0 -3.138102 -2.059886 -0.635387 9 1 0 -1.089950 -2.356384 0.757867 10 6 0 0.354473 -0.409004 1.810557 11 6 0 -0.319620 2.226576 0.677490 12 1 0 -2.645366 2.216973 -0.578783 13 1 0 -3.938555 0.186100 -1.231890 14 1 0 0.615906 2.222421 1.216695 15 1 0 -0.598505 3.208339 0.325850 16 1 0 0.955527 0.392828 2.212938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346759 0.000000 3 C 2.468082 1.473524 0.000000 4 C 2.872771 2.524839 1.487451 0.000000 5 C 2.438293 2.832865 2.524809 1.473531 0.000000 6 C 1.458588 2.438193 2.872647 2.468053 1.346757 7 H 4.043041 2.705204 2.136714 3.485721 4.657105 8 H 1.088610 2.133984 3.469821 3.959221 3.392970 9 H 2.130434 1.089868 2.187595 3.495542 3.922525 10 C 3.672588 2.443363 1.343305 2.485530 3.773550 11 C 4.211243 3.773573 2.485578 1.343321 2.443378 12 H 3.442233 3.922509 3.495547 2.187649 1.089850 13 H 2.183944 3.392934 3.959150 3.469808 2.133958 14 H 4.908023 4.208561 2.768935 2.139850 3.452643 15 H 4.871150 4.656994 3.485667 2.136616 2.705079 16 H 4.595890 3.452728 2.139961 2.769012 4.208659 6 7 8 9 10 6 C 0.000000 7 H 4.871189 0.000000 8 H 2.183927 4.766342 0.000000 9 H 3.442195 2.447596 2.494793 0.000000 10 C 4.211133 1.079538 4.572323 2.643256 0.000000 11 C 3.672569 4.024668 5.295399 4.647945 2.946952 12 H 2.130390 5.603214 4.305522 5.012140 4.647982 13 H 1.088659 5.926980 2.457843 4.305567 5.295349 14 H 4.595756 3.728540 5.988400 4.907740 2.710242 15 H 4.042893 5.103060 5.926864 5.603061 4.024635 16 H 4.908033 1.800077 5.557568 3.722818 1.079866 11 12 13 14 15 11 C 0.000000 12 H 2.643371 0.000000 13 H 4.572305 2.494661 0.000000 14 H 1.079800 3.722857 5.557453 0.000000 15 H 1.079483 2.447613 4.766174 1.800120 0.000000 16 H 2.710394 4.907917 5.988457 2.110747 3.728701 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846457 -0.727005 0.057667 2 6 0 0.688324 -1.413808 0.085828 3 6 0 -0.620721 -0.743695 -0.007026 4 6 0 -0.620784 0.743692 0.006801 5 6 0 0.688263 1.413854 -0.085800 6 6 0 1.846371 0.727015 -0.057667 7 1 0 -1.758439 -2.548578 -0.123392 8 1 0 2.813528 -1.223161 0.118288 9 1 0 0.671035 -2.500287 0.169955 10 6 0 -1.746317 -1.469160 -0.112868 11 6 0 -1.746387 1.469124 0.112994 12 1 0 0.671058 2.500322 -0.169846 13 1 0 2.813448 1.223281 -0.118176 14 1 0 -2.731729 1.036125 0.200061 15 1 0 -1.758384 2.548485 0.123919 16 1 0 -2.731749 -1.036289 -0.200379 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2114349 2.3561440 1.3646378 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6819729671 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000069 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872970610153E-01 A.U. after 9 cycles NFock= 8 Conv=0.53D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020853 0.000035015 -0.000021741 2 6 -0.000003592 -0.000001800 0.000038442 3 6 0.000032418 0.000010788 -0.000035536 4 6 -0.000009755 0.000000936 0.000010436 5 6 0.000026488 -0.000004197 -0.000000718 6 6 -0.000027043 -0.000016200 0.000006493 7 1 0.000001549 0.000000872 -0.000016441 8 1 -0.000008973 -0.000011797 0.000002783 9 1 -0.000015313 -0.000009793 0.000007220 10 6 -0.000007436 -0.000015339 0.000017787 11 6 -0.000051015 -0.000034609 -0.000000893 12 1 0.000000610 0.000009088 -0.000018456 13 1 0.000007279 -0.000001298 -0.000000706 14 1 0.000036457 0.000007675 0.000012791 15 1 -0.000007180 0.000024290 0.000006955 16 1 0.000004654 0.000006369 -0.000008417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000051015 RMS 0.000018350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037944 RMS 0.000010596 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.16D-07 DEPred=-4.16D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 1.10D-02 DXMaxT set to 3.04D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00271 0.01437 0.01677 0.01865 0.02012 Eigenvalues --- 0.02067 0.02138 0.02426 0.02487 0.02816 Eigenvalues --- 0.02829 0.03409 0.04425 0.15908 0.15992 Eigenvalues --- 0.15999 0.16000 0.16000 0.16001 0.16011 Eigenvalues --- 0.16522 0.22162 0.22416 0.24385 0.24998 Eigenvalues --- 0.25018 0.33017 0.34108 0.34793 0.34799 Eigenvalues --- 0.34935 0.35009 0.35086 0.35842 0.35926 Eigenvalues --- 0.36034 0.36504 0.37012 0.53086 0.54975 Eigenvalues --- 0.56506 0.56751 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.96907730D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.57202 -0.47495 -0.08182 -0.00911 -0.00614 Iteration 1 RMS(Cart)= 0.00332609 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000470 RMS(Int)= 0.00000098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00001 -0.00003 -0.00001 -0.00004 2.54497 R2 2.75633 -0.00001 0.00006 -0.00004 0.00001 2.75635 R3 2.05717 0.00001 -0.00011 0.00002 -0.00009 2.05708 R4 2.78456 0.00000 0.00002 0.00001 0.00003 2.78458 R5 2.05955 0.00001 0.00002 0.00002 0.00005 2.05960 R6 2.81088 0.00000 -0.00003 0.00001 -0.00002 2.81085 R7 2.53848 0.00000 -0.00002 0.00004 0.00001 2.53849 R8 2.78457 0.00000 0.00002 -0.00002 -0.00001 2.78456 R9 2.53851 -0.00001 0.00009 0.00000 0.00009 2.53860 R10 2.54500 0.00001 -0.00003 -0.00001 -0.00004 2.54496 R11 2.05952 0.00001 -0.00002 0.00003 0.00001 2.05953 R12 2.05727 -0.00001 0.00005 -0.00001 0.00005 2.05731 R13 2.04003 -0.00001 0.00003 0.00000 0.00002 2.04006 R14 2.04065 0.00000 0.00001 0.00002 0.00003 2.04068 R15 2.04053 0.00004 -0.00015 0.00009 -0.00006 2.04046 R16 2.03993 0.00002 -0.00010 0.00005 -0.00005 2.03988 A1 2.10595 0.00001 -0.00014 0.00004 -0.00011 2.10584 A2 2.12980 -0.00001 0.00016 -0.00002 0.00014 2.12993 A3 2.04744 0.00000 -0.00001 -0.00001 -0.00003 2.04741 A4 2.13024 -0.00001 0.00011 0.00004 0.00015 2.13040 A5 2.12191 -0.00001 0.00010 -0.00008 0.00002 2.12193 A6 2.03099 0.00002 -0.00021 0.00003 -0.00017 2.03082 A7 2.04227 0.00000 0.00008 0.00008 0.00016 2.04243 A8 2.09874 -0.00001 -0.00009 -0.00011 -0.00020 2.09855 A9 2.14211 0.00001 0.00001 0.00003 0.00004 2.14215 A10 2.04222 0.00001 -0.00001 0.00010 0.00008 2.04231 A11 2.14215 0.00000 0.00005 0.00000 0.00006 2.14221 A12 2.09874 -0.00001 -0.00004 -0.00010 -0.00013 2.09860 A13 2.13019 0.00000 0.00008 0.00007 0.00015 2.13035 A14 2.03109 0.00000 -0.00007 -0.00001 -0.00008 2.03101 A15 2.12186 0.00000 -0.00001 -0.00006 -0.00007 2.12180 A16 2.10610 -0.00001 0.00008 -0.00001 0.00007 2.10617 A17 2.04740 0.00000 -0.00006 0.00000 -0.00006 2.04735 A18 2.12969 0.00000 -0.00002 0.00001 -0.00001 2.12967 A19 2.15337 -0.00001 0.00016 0.00000 0.00015 2.15353 A20 2.15862 0.00000 0.00014 0.00002 0.00015 2.15877 A21 1.97118 0.00001 -0.00028 -0.00002 -0.00031 1.97088 A22 2.15850 0.00001 -0.00021 0.00000 -0.00021 2.15829 A23 2.15326 0.00000 -0.00023 -0.00004 -0.00027 2.15298 A24 1.97142 -0.00001 0.00044 0.00004 0.00048 1.97190 D1 0.00794 -0.00001 0.00050 -0.00030 0.00020 0.00814 D2 3.13981 0.00000 0.00067 -0.00003 0.00064 3.14045 D3 -3.13288 0.00000 0.00016 -0.00014 0.00002 -3.13286 D4 -0.00102 0.00000 0.00033 0.00013 0.00046 -0.00055 D5 0.04532 0.00000 -0.00025 -0.00047 -0.00072 0.04460 D6 -3.09715 0.00000 -0.00017 -0.00078 -0.00095 -3.09810 D7 -3.09700 -0.00001 0.00007 -0.00062 -0.00055 -3.09755 D8 0.04371 -0.00001 0.00016 -0.00093 -0.00078 0.04293 D9 -0.10696 0.00002 0.00048 0.00186 0.00233 -0.10463 D10 3.02269 0.00001 0.00094 0.00181 0.00276 3.02545 D11 3.04388 0.00002 0.00032 0.00160 0.00191 3.04579 D12 -0.10965 0.00001 0.00078 0.00155 0.00234 -0.10732 D13 0.15090 -0.00002 -0.00164 -0.00259 -0.00423 0.14667 D14 -2.97793 -0.00002 -0.00220 -0.00289 -0.00509 -2.98302 D15 -2.97843 -0.00001 -0.00212 -0.00255 -0.00467 -2.98310 D16 0.17593 -0.00001 -0.00268 -0.00285 -0.00553 0.17040 D17 0.01329 0.00002 -0.00063 0.00008 -0.00055 0.01274 D18 -3.12365 0.00000 -0.00062 -0.00010 -0.00072 -3.12437 D19 -3.14095 0.00001 -0.00013 0.00004 -0.00010 -3.14104 D20 0.00530 -0.00001 -0.00012 -0.00015 -0.00027 0.00503 D21 -0.10673 0.00001 0.00196 0.00197 0.00393 -0.10280 D22 3.04397 0.00001 0.00166 0.00213 0.00380 3.04777 D23 3.02243 0.00001 0.00251 0.00227 0.00477 3.02720 D24 -0.11006 0.00001 0.00221 0.00243 0.00464 -0.10542 D25 0.00447 0.00001 -0.00093 0.00014 -0.00079 0.00367 D26 -3.14141 0.00001 -0.00082 0.00021 -0.00061 3.14117 D27 -3.12395 0.00000 -0.00151 -0.00018 -0.00169 -3.12564 D28 0.01335 0.00001 -0.00139 -0.00010 -0.00150 0.01185 D29 0.00771 0.00000 -0.00103 -0.00042 -0.00145 0.00626 D30 -3.13296 0.00000 -0.00112 -0.00010 -0.00122 -3.13417 D31 3.13972 0.00000 -0.00072 -0.00059 -0.00131 3.13841 D32 -0.00094 0.00000 -0.00080 -0.00027 -0.00107 -0.00202 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.011636 0.001800 NO RMS Displacement 0.003326 0.001200 NO Predicted change in Energy=-3.419120D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.554647 -1.211419 -0.282717 2 6 0 -1.448469 -1.368376 0.469240 3 6 0 -0.661326 -0.220020 0.951944 4 6 0 -1.059316 1.126405 0.460802 5 6 0 -2.313635 1.214844 -0.307409 6 6 0 -3.014477 0.120311 -0.660276 7 1 0 0.654546 -1.381533 2.170698 8 1 0 -3.140316 -2.059759 -0.632403 9 1 0 -1.092044 -2.356185 0.760891 10 6 0 0.356451 -0.409432 1.807946 11 6 0 -0.321434 2.227270 0.680493 12 1 0 -2.642137 2.216476 -0.584191 13 1 0 -3.937574 0.185978 -1.233696 14 1 0 0.612231 2.223552 1.222852 15 1 0 -0.600460 3.208830 0.328489 16 1 0 0.959281 0.391998 2.208508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346739 0.000000 3 C 2.468182 1.473539 0.000000 4 C 2.873022 2.524963 1.487439 0.000000 5 C 2.438329 2.832794 2.524861 1.473528 0.000000 6 C 1.458596 2.438110 2.872698 2.468135 1.346735 7 H 4.043155 2.705144 2.136819 3.485803 4.657498 8 H 1.088562 2.134004 3.469896 3.959456 3.392940 9 H 2.130449 1.089892 2.187514 3.495647 3.922473 10 C 3.672676 2.443244 1.343312 2.485556 3.773905 11 C 4.211840 3.774056 2.485646 1.343368 2.443322 12 H 3.442239 3.922464 3.495687 2.187599 1.089857 13 H 2.183934 3.392882 3.959249 3.469884 2.133952 14 H 4.908654 4.209081 2.768824 2.139749 3.452518 15 H 4.871450 4.657225 3.485601 2.136481 2.704684 16 H 4.596177 3.452713 2.140067 2.769217 4.209381 6 7 8 9 10 6 C 0.000000 7 H 4.871517 0.000000 8 H 2.183877 4.766376 0.000000 9 H 3.442164 2.447055 2.494905 0.000000 10 C 4.211402 1.079551 4.572336 2.642784 0.000000 11 C 3.672794 4.024513 5.296074 4.648479 2.946672 12 H 2.130336 5.603856 4.305426 5.012111 4.648574 13 H 1.088683 5.927441 2.457744 4.305578 5.295729 14 H 4.595955 3.727847 5.989185 4.908355 2.709311 15 H 4.042781 5.102961 5.927243 5.603393 4.024462 16 H 4.908613 1.799918 5.557749 3.722370 1.079881 11 12 13 14 15 11 C 0.000000 12 H 2.642954 0.000000 13 H 4.572468 2.494581 0.000000 14 H 1.079767 3.722414 5.557613 0.000000 15 H 1.079456 2.446670 4.765961 1.800355 0.000000 16 H 2.709849 4.908981 5.989190 2.108685 3.728513 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.846709 -0.727037 0.055791 2 6 0 0.688597 -1.413846 0.083659 3 6 0 -0.620625 -0.743706 -0.006712 4 6 0 -0.620857 0.743671 0.006890 5 6 0 0.688274 1.414050 -0.082846 6 6 0 1.846410 0.727231 -0.056482 7 1 0 -1.758458 -2.548827 -0.120163 8 1 0 2.813843 -1.223189 0.114556 9 1 0 0.671314 -2.500477 0.166109 10 6 0 -1.746347 -1.469395 -0.109736 11 6 0 -1.746846 1.469113 0.109456 12 1 0 0.671086 2.500791 -0.163391 13 1 0 2.813462 1.223717 -0.116002 14 1 0 -2.732387 1.035913 0.192789 15 1 0 -1.758567 2.548447 0.120694 16 1 0 -2.732166 -1.036861 -0.194710 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2117964 2.3561146 1.3643691 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6811562619 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000001 -0.000043 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872965698416E-01 A.U. after 9 cycles NFock= 8 Conv=0.97D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010408 0.000083836 -0.000005152 2 6 0.000027770 -0.000013636 0.000052056 3 6 0.000036740 0.000002328 -0.000036298 4 6 -0.000014041 0.000013766 0.000024137 5 6 0.000054297 0.000008522 -0.000018910 6 6 -0.000044751 -0.000043567 -0.000017372 7 1 -0.000012963 -0.000001307 -0.000029630 8 1 -0.000013263 -0.000032983 -0.000002910 9 1 -0.000032261 -0.000008552 0.000010048 10 6 0.000019840 -0.000018087 0.000035960 11 6 -0.000095047 -0.000100870 -0.000021283 12 1 -0.000017901 0.000012150 0.000003774 13 1 0.000021842 -0.000000304 -0.000007067 14 1 0.000061997 0.000032520 -0.000000518 15 1 0.000008610 0.000050440 0.000029055 16 1 -0.000011277 0.000015745 -0.000015888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100870 RMS 0.000034540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053237 RMS 0.000018473 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -4.91D-07 DEPred=-3.42D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.45D-02 DXMaxT set to 3.04D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00114 0.01499 0.01690 0.01878 0.02019 Eigenvalues --- 0.02084 0.02161 0.02429 0.02534 0.02814 Eigenvalues --- 0.02843 0.03987 0.04394 0.15988 0.15996 Eigenvalues --- 0.16000 0.16000 0.16001 0.16005 0.16015 Eigenvalues --- 0.18369 0.22251 0.22867 0.24541 0.24979 Eigenvalues --- 0.25002 0.33048 0.34129 0.34792 0.34801 Eigenvalues --- 0.34952 0.35077 0.35142 0.35826 0.35925 Eigenvalues --- 0.36032 0.36522 0.37645 0.53088 0.55201 Eigenvalues --- 0.56604 0.57069 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-7.95202109D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.32626 -1.38075 -0.07153 0.11912 0.00689 Iteration 1 RMS(Cart)= 0.00659999 RMS(Int)= 0.00001056 Iteration 2 RMS(Cart)= 0.00001771 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00002 -0.00004 0.00001 -0.00002 2.54495 R2 2.75635 -0.00002 0.00000 -0.00003 -0.00002 2.75632 R3 2.05708 0.00003 -0.00009 0.00004 -0.00005 2.05703 R4 2.78458 -0.00001 0.00004 -0.00004 0.00000 2.78458 R5 2.05960 0.00000 0.00006 0.00001 0.00006 2.05966 R6 2.81085 0.00001 -0.00002 -0.00003 -0.00005 2.81080 R7 2.53849 -0.00001 0.00000 0.00003 0.00002 2.53852 R8 2.78456 0.00000 0.00000 -0.00001 -0.00002 2.78455 R9 2.53860 -0.00003 0.00009 0.00003 0.00012 2.53872 R10 2.54496 0.00002 -0.00004 0.00002 -0.00002 2.54494 R11 2.05953 0.00002 0.00003 0.00003 0.00005 2.05959 R12 2.05731 -0.00001 0.00005 -0.00001 0.00004 2.05735 R13 2.04006 -0.00001 0.00002 -0.00001 0.00001 2.04007 R14 2.04068 0.00000 0.00003 0.00001 0.00004 2.04072 R15 2.04046 0.00005 -0.00004 0.00005 0.00001 2.04047 R16 2.03988 0.00003 -0.00004 0.00003 -0.00001 2.03986 A1 2.10584 0.00003 -0.00010 0.00005 -0.00005 2.10579 A2 2.12993 -0.00002 0.00014 -0.00006 0.00008 2.13002 A3 2.04741 0.00000 -0.00004 0.00001 -0.00003 2.04738 A4 2.13040 -0.00001 0.00018 0.00006 0.00023 2.13063 A5 2.12193 -0.00002 0.00000 -0.00008 -0.00008 2.12186 A6 2.03082 0.00003 -0.00017 0.00002 -0.00015 2.03067 A7 2.04243 0.00000 0.00020 0.00012 0.00030 2.04273 A8 2.09855 -0.00001 -0.00025 -0.00011 -0.00035 2.09819 A9 2.14215 0.00001 0.00006 0.00000 0.00006 2.14221 A10 2.04231 0.00001 0.00012 0.00013 0.00024 2.04255 A11 2.14221 0.00000 0.00006 -0.00003 0.00004 2.14225 A12 2.09860 -0.00001 -0.00017 -0.00009 -0.00026 2.09834 A13 2.13035 0.00000 0.00019 0.00008 0.00026 2.13061 A14 2.03101 0.00001 -0.00009 -0.00001 -0.00010 2.03091 A15 2.12180 -0.00001 -0.00010 -0.00007 -0.00016 2.12164 A16 2.10617 -0.00002 0.00007 -0.00002 0.00005 2.10621 A17 2.04735 0.00001 -0.00006 0.00003 -0.00004 2.04731 A18 2.12967 0.00001 -0.00001 0.00000 -0.00001 2.12966 A19 2.15353 -0.00002 0.00016 -0.00003 0.00014 2.15366 A20 2.15877 -0.00002 0.00017 -0.00003 0.00014 2.15891 A21 1.97088 0.00003 -0.00033 0.00005 -0.00028 1.97060 A22 2.15829 0.00002 -0.00022 0.00004 -0.00018 2.15811 A23 2.15298 0.00003 -0.00030 0.00006 -0.00025 2.15274 A24 1.97190 -0.00005 0.00053 -0.00010 0.00042 1.97233 D1 0.00814 -0.00001 0.00011 0.00017 0.00027 0.00842 D2 3.14045 -0.00001 0.00069 0.00015 0.00084 3.14130 D3 -3.13286 -0.00001 -0.00003 -0.00010 -0.00013 -3.13300 D4 -0.00055 -0.00001 0.00055 -0.00012 0.00044 -0.00012 D5 0.04460 -0.00001 -0.00098 -0.00129 -0.00227 0.04234 D6 -3.09810 -0.00001 -0.00113 -0.00103 -0.00216 -3.10026 D7 -3.09755 -0.00001 -0.00084 -0.00104 -0.00188 -3.09943 D8 0.04293 -0.00001 -0.00100 -0.00078 -0.00177 0.04116 D9 -0.10463 0.00003 0.00318 0.00216 0.00534 -0.09929 D10 3.02545 0.00001 0.00339 0.00272 0.00612 3.03157 D11 3.04579 0.00003 0.00262 0.00218 0.00480 3.05059 D12 -0.10732 0.00001 0.00284 0.00274 0.00557 -0.10174 D13 0.14667 -0.00003 -0.00546 -0.00333 -0.00879 0.13788 D14 -2.98302 -0.00002 -0.00646 -0.00357 -0.01003 -2.99304 D15 -2.98310 -0.00001 -0.00568 -0.00390 -0.00959 -2.99269 D16 0.17040 -0.00001 -0.00668 -0.00415 -0.01082 0.15958 D17 0.01274 0.00002 -0.00026 -0.00053 -0.00078 0.01196 D18 -3.12437 0.00000 -0.00086 -0.00036 -0.00121 -3.12559 D19 -3.14104 0.00001 -0.00002 0.00007 0.00004 -3.14100 D20 0.00503 -0.00001 -0.00062 0.00023 -0.00039 0.00464 D21 -0.10280 0.00001 0.00489 0.00240 0.00729 -0.09550 D22 3.04777 0.00000 0.00463 0.00203 0.00666 3.05443 D23 3.02720 0.00001 0.00586 0.00264 0.00850 3.03570 D24 -0.10542 0.00000 0.00560 0.00227 0.00787 -0.09755 D25 0.00367 0.00002 -0.00088 0.00023 -0.00065 0.00302 D26 3.14117 0.00002 -0.00052 0.00023 -0.00029 3.14088 D27 -3.12564 0.00002 -0.00191 -0.00002 -0.00193 -3.12757 D28 0.01185 0.00003 -0.00154 -0.00002 -0.00157 0.01029 D29 0.00626 0.00001 -0.00166 -0.00008 -0.00174 0.00451 D30 -3.13417 0.00001 -0.00150 -0.00035 -0.00185 -3.13603 D31 3.13841 0.00002 -0.00139 0.00031 -0.00108 3.13733 D32 -0.00202 0.00001 -0.00123 0.00004 -0.00119 -0.00321 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.021083 0.001800 NO RMS Displacement 0.006600 0.001200 NO Predicted change in Energy=-4.456804D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.556901 -1.211386 -0.279848 2 6 0 -1.451192 -1.368154 0.472817 3 6 0 -0.661051 -0.220096 0.951307 4 6 0 -1.059457 1.126422 0.460838 5 6 0 -2.310844 1.214292 -0.312188 6 6 0 -3.013155 0.120006 -0.662851 7 1 0 0.659033 -1.382417 2.164894 8 1 0 -3.144600 -2.059556 -0.626442 9 1 0 -1.096988 -2.355792 0.767858 10 6 0 0.360505 -0.410252 1.802652 11 6 0 -0.325074 2.228512 0.686424 12 1 0 -2.636330 2.215540 -0.593992 13 1 0 -3.934962 0.185625 -1.238388 14 1 0 0.605544 2.225666 1.234009 15 1 0 -0.604559 3.210003 0.334616 16 1 0 0.966707 0.390529 2.199466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346727 0.000000 3 C 2.468329 1.473537 0.000000 4 C 2.873378 2.525175 1.487413 0.000000 5 C 2.438341 2.832713 2.525016 1.473519 0.000000 6 C 1.458583 2.438051 2.872903 2.468296 1.346725 7 H 4.043296 2.704880 2.136915 3.485870 4.658219 8 H 1.088536 2.134019 3.470003 3.959855 3.392932 9 H 2.130422 1.089925 2.187439 3.495924 3.922428 10 C 3.672857 2.443006 1.343325 2.485583 3.774625 11 C 4.212794 3.774887 2.485703 1.343432 2.443184 12 H 3.442211 3.922435 3.495997 2.187549 1.089886 13 H 2.183916 3.392870 3.959529 3.470014 2.133955 14 H 4.909801 4.210121 2.768742 2.139710 3.452379 15 H 4.872154 4.657833 3.485553 2.136393 2.704186 16 H 4.596623 3.452610 2.140177 2.769424 4.210621 6 7 8 9 10 6 C 0.000000 7 H 4.872205 0.000000 8 H 2.183826 4.766308 0.000000 9 H 3.442121 2.445971 2.494903 0.000000 10 C 4.212061 1.079557 4.572358 2.642008 0.000000 11 C 3.673162 4.024071 5.297251 4.649550 2.946023 12 H 2.130258 5.605012 4.305327 5.012113 4.649699 13 H 1.088704 5.928395 2.457639 4.305568 5.296605 14 H 4.596397 3.726617 5.990658 4.909752 2.707667 15 H 4.042815 5.102637 5.928212 5.604307 4.024018 16 H 4.909719 1.799776 5.558013 3.721641 1.079903 11 12 13 14 15 11 C 0.000000 12 H 2.642260 0.000000 13 H 4.572700 2.494443 0.000000 14 H 1.079771 3.721752 5.557941 0.000000 15 H 1.079448 2.445274 4.765794 1.800605 0.000000 16 H 2.708537 4.910799 5.990591 2.104822 3.727731 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847072 -0.727191 0.052075 2 6 0 0.688965 -1.414024 0.078984 3 6 0 -0.620514 -0.743707 -0.006168 4 6 0 -0.620898 0.743650 0.006799 5 6 0 0.688424 1.414381 -0.077188 6 6 0 1.846608 0.727563 -0.053538 7 1 0 -1.758691 -2.549120 -0.113138 8 1 0 2.814282 -1.223563 0.107112 9 1 0 0.671811 -2.500998 0.157274 10 6 0 -1.746598 -1.469675 -0.103264 11 6 0 -1.747529 1.469154 0.102486 12 1 0 0.671354 2.501578 -0.151767 13 1 0 2.813645 1.224420 -0.110525 14 1 0 -2.733509 1.035802 0.179663 15 1 0 -1.759044 2.548485 0.113430 16 1 0 -2.733027 -1.037511 -0.183166 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2125394 2.3560679 1.3638598 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6795570089 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 0.000001 -0.000040 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872957634248E-01 A.U. after 11 cycles NFock= 10 Conv=0.64D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012284 0.000119482 -0.000008932 2 6 0.000034822 -0.000024928 0.000063696 3 6 0.000039532 -0.000012223 -0.000048566 4 6 -0.000013464 0.000037736 0.000028021 5 6 0.000061144 0.000019558 -0.000024243 6 6 -0.000061447 -0.000062191 -0.000008842 7 1 -0.000027744 -0.000004430 -0.000035503 8 1 -0.000015392 -0.000046654 -0.000004254 9 1 -0.000046635 -0.000004495 0.000013188 10 6 0.000062230 -0.000019323 0.000055986 11 6 -0.000130056 -0.000154205 -0.000038365 12 1 -0.000029426 0.000009171 0.000022895 13 1 0.000042851 0.000000238 -0.000024851 14 1 0.000069261 0.000055713 -0.000016558 15 1 0.000029120 0.000063825 0.000046902 16 1 -0.000027079 0.000022726 -0.000020574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154205 RMS 0.000049283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089085 RMS 0.000025866 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -8.06D-07 DEPred=-4.46D-07 R= 1.81D+00 Trust test= 1.81D+00 RLast= 2.78D-02 DXMaxT set to 3.04D-01 ITU= 0 0 0 1 1 1 0 Eigenvalues --- 0.00050 0.01521 0.01703 0.01893 0.02018 Eigenvalues --- 0.02091 0.02179 0.02417 0.02604 0.02812 Eigenvalues --- 0.02853 0.03881 0.04625 0.15977 0.15998 Eigenvalues --- 0.16000 0.16000 0.16001 0.16008 0.16020 Eigenvalues --- 0.19357 0.22234 0.22826 0.24603 0.24953 Eigenvalues --- 0.25037 0.33193 0.34124 0.34758 0.34801 Eigenvalues --- 0.34942 0.35054 0.35289 0.35634 0.35908 Eigenvalues --- 0.36012 0.36307 0.37037 0.53090 0.55119 Eigenvalues --- 0.56614 0.57199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.36765804D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.70998 -4.93796 -0.38777 1.63368 -0.01792 Iteration 1 RMS(Cart)= 0.01926481 RMS(Int)= 0.00008452 Iteration 2 RMS(Cart)= 0.00014690 RMS(Int)= 0.00002073 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54495 0.00002 0.00001 0.00001 0.00003 2.54497 R2 2.75632 -0.00004 -0.00023 -0.00004 -0.00025 2.75607 R3 2.05703 0.00005 0.00016 -0.00003 0.00012 2.05716 R4 2.78458 -0.00001 -0.00007 0.00000 -0.00008 2.78450 R5 2.05966 -0.00001 0.00011 -0.00002 0.00009 2.05975 R6 2.81080 0.00002 -0.00007 0.00006 -0.00003 2.81078 R7 2.53852 0.00001 0.00013 0.00006 0.00019 2.53870 R8 2.78455 0.00000 -0.00011 0.00000 -0.00012 2.78443 R9 2.53872 -0.00005 0.00012 0.00003 0.00015 2.53887 R10 2.54494 0.00003 0.00003 -0.00001 0.00003 2.54497 R11 2.05959 0.00001 0.00021 -0.00005 0.00016 2.05974 R12 2.05735 -0.00002 -0.00003 0.00001 -0.00002 2.05733 R13 2.04007 -0.00002 -0.00005 0.00001 -0.00004 2.04003 R14 2.04072 -0.00001 0.00009 -0.00003 0.00007 2.04079 R15 2.04047 0.00005 0.00037 -0.00015 0.00022 2.04069 R16 2.03986 0.00004 0.00020 -0.00011 0.00009 2.03995 A1 2.10579 0.00004 0.00024 -0.00004 0.00018 2.10597 A2 2.13002 -0.00004 -0.00021 0.00000 -0.00020 2.12981 A3 2.04738 0.00000 -0.00002 0.00003 0.00002 2.04740 A4 2.13063 -0.00002 0.00042 0.00014 0.00050 2.13113 A5 2.12186 -0.00002 -0.00051 -0.00001 -0.00050 2.12136 A6 2.03067 0.00004 0.00010 -0.00012 0.00001 2.03068 A7 2.04273 -0.00001 0.00071 0.00010 0.00072 2.04346 A8 2.09819 0.00000 -0.00082 -0.00006 -0.00084 2.09735 A9 2.14221 0.00001 0.00012 -0.00004 0.00013 2.14234 A10 2.04255 0.00002 0.00077 0.00009 0.00077 2.04332 A11 2.14225 -0.00001 -0.00004 0.00004 0.00004 2.14229 A12 2.09834 -0.00001 -0.00071 -0.00012 -0.00079 2.09755 A13 2.13061 -0.00001 0.00058 0.00007 0.00060 2.13121 A14 2.03091 0.00001 -0.00010 -0.00005 -0.00013 2.03078 A15 2.12164 -0.00001 -0.00046 -0.00002 -0.00046 2.12117 A16 2.10621 -0.00002 -0.00009 0.00005 -0.00005 2.10616 A17 2.04731 0.00001 0.00007 0.00001 0.00008 2.04739 A18 2.12966 0.00000 0.00002 -0.00006 -0.00003 2.12963 A19 2.15366 -0.00003 -0.00001 -0.00002 -0.00003 2.15364 A20 2.15891 -0.00003 0.00002 -0.00003 -0.00001 2.15891 A21 1.97060 0.00006 -0.00001 0.00005 0.00004 1.97064 A22 2.15811 0.00004 0.00005 0.00005 0.00010 2.15822 A23 2.15274 0.00005 -0.00001 0.00010 0.00009 2.15282 A24 1.97233 -0.00009 -0.00004 -0.00015 -0.00018 1.97214 D1 0.00842 -0.00002 -0.00037 -0.00075 -0.00112 0.00730 D2 3.14130 -0.00001 0.00062 0.00002 0.00064 -3.14125 D3 -3.13300 -0.00001 -0.00086 -0.00048 -0.00134 -3.13434 D4 -0.00012 -0.00001 0.00014 0.00028 0.00042 0.00030 D5 0.04234 -0.00001 -0.00670 -0.00118 -0.00789 0.03445 D6 -3.10026 -0.00001 -0.00663 -0.00114 -0.00777 -3.10803 D7 -3.09943 -0.00001 -0.00624 -0.00143 -0.00767 -3.10710 D8 0.04116 -0.00002 -0.00617 -0.00139 -0.00755 0.03360 D9 -0.09929 0.00004 0.01537 0.00312 0.01849 -0.08080 D10 3.03157 0.00002 0.01680 0.00338 0.02019 3.05175 D11 3.05059 0.00003 0.01442 0.00240 0.01682 3.06741 D12 -0.10174 0.00001 0.01586 0.00266 0.01852 -0.08322 D13 0.13788 -0.00003 -0.02295 -0.00358 -0.02653 0.11135 D14 -2.99304 -0.00002 -0.02524 -0.00371 -0.02895 -3.02199 D15 -2.99269 -0.00001 -0.02442 -0.00384 -0.02826 -3.02095 D16 0.15958 0.00000 -0.02671 -0.00397 -0.03068 0.12889 D17 0.01196 0.00002 -0.00095 -0.00075 -0.00170 0.01025 D18 -3.12559 0.00001 -0.00228 -0.00042 -0.00269 -3.12828 D19 -3.14100 0.00000 0.00057 -0.00048 0.00009 -3.14091 D20 0.00464 -0.00001 -0.00075 -0.00014 -0.00090 0.00374 D21 -0.09550 0.00000 0.01722 0.00188 0.01910 -0.07640 D22 3.05443 0.00000 0.01601 0.00172 0.01774 3.07217 D23 3.03570 -0.00001 0.01945 0.00201 0.02147 3.05717 D24 -0.09755 -0.00001 0.01825 0.00184 0.02010 -0.07745 D25 0.00302 0.00003 0.00062 -0.00059 0.00003 0.00305 D26 3.14088 0.00003 0.00145 -0.00053 0.00092 -3.14139 D27 -3.12757 0.00004 -0.00175 -0.00073 -0.00248 -3.13004 D28 0.01029 0.00003 -0.00093 -0.00066 -0.00159 0.00870 D29 0.00451 0.00002 -0.00229 0.00054 -0.00176 0.00276 D30 -3.13603 0.00002 -0.00237 0.00049 -0.00188 -3.13791 D31 3.13733 0.00002 -0.00103 0.00071 -0.00031 3.13701 D32 -0.00321 0.00003 -0.00110 0.00066 -0.00044 -0.00365 Item Value Threshold Converged? Maximum Force 0.000089 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.055432 0.001800 NO RMS Displacement 0.019265 0.001200 NO Predicted change in Energy=-9.922716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.563023 -1.211002 -0.271871 2 6 0 -1.459709 -1.367360 0.484411 3 6 0 -0.660260 -0.220408 0.949775 4 6 0 -1.060386 1.126454 0.461697 5 6 0 -2.303320 1.212750 -0.324907 6 6 0 -3.008569 0.119010 -0.671411 7 1 0 0.672559 -1.385210 2.147052 8 1 0 -3.156490 -2.058867 -0.609473 9 1 0 -1.113654 -2.354443 0.790933 10 6 0 0.372752 -0.412703 1.786851 11 6 0 -0.335888 2.231773 0.703354 12 1 0 -2.621067 2.212892 -0.619498 13 1 0 -3.924975 0.184225 -1.255533 14 1 0 0.587457 2.231584 1.263342 15 1 0 -0.617101 3.213747 0.354135 16 1 0 0.988348 0.386501 2.172314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346741 0.000000 3 C 2.468644 1.473493 0.000000 4 C 2.873976 2.525685 1.487400 0.000000 5 C 2.438203 2.832603 2.525550 1.473457 0.000000 6 C 1.458450 2.438070 2.873675 2.468662 1.346740 7 H 4.043578 2.703934 2.136970 3.485968 4.660025 8 H 1.088602 2.133970 3.470209 3.960723 3.392986 9 H 2.130183 1.089974 2.187442 3.496838 3.922406 10 C 3.673471 2.442465 1.343423 2.485744 3.776636 11 C 4.214724 3.776860 2.485786 1.343513 2.442646 12 H 3.441986 3.922445 3.496903 2.187477 1.089969 13 H 2.183842 3.392986 3.960489 3.470236 2.133938 14 H 4.912617 4.213077 2.769004 2.139938 3.452123 15 H 4.874105 4.659775 3.485695 2.136554 2.703410 16 H 4.597640 3.452250 2.140291 2.769667 4.213535 6 7 8 9 10 6 C 0.000000 7 H 4.874127 0.000000 8 H 2.183773 4.765906 0.000000 9 H 3.441965 2.443159 2.494330 0.000000 10 C 4.214155 1.079536 4.572502 2.640380 0.000000 11 C 3.673823 4.022909 5.299897 4.652523 2.944383 12 H 2.130069 5.607861 4.305195 5.012201 4.652657 13 H 1.088692 5.931107 2.457524 4.305390 5.299328 14 H 4.597569 3.724162 5.994376 4.914122 2.704147 15 H 4.043299 5.101782 5.931062 5.607326 4.022888 16 H 4.912603 1.799811 5.558583 3.720134 1.079939 11 12 13 14 15 11 C 0.000000 12 H 2.640519 0.000000 13 H 4.572881 2.494034 0.000000 14 H 1.079885 3.720224 5.558637 0.000000 15 H 1.079494 2.442448 4.765613 1.800628 0.000000 16 H 2.704898 4.915058 5.994313 2.095537 3.725126 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.847685 -0.727827 0.041794 2 6 0 0.689529 -1.414767 0.064108 3 6 0 -0.620470 -0.743686 -0.004725 4 6 0 -0.620739 0.743677 0.005776 5 6 0 0.689137 1.415031 -0.061926 6 6 0 1.847380 0.728120 -0.043617 7 1 0 -1.759849 -2.549489 -0.091505 8 1 0 2.814958 -1.225299 0.086036 9 1 0 0.672981 -2.502741 0.127993 10 6 0 -1.747833 -1.470048 -0.083699 11 6 0 -1.748618 1.469635 0.082602 12 1 0 0.672626 2.503262 -0.121196 13 1 0 2.814487 1.225889 -0.090321 14 1 0 -2.735941 1.036687 0.145070 15 1 0 -1.760178 2.549036 0.090760 16 1 0 -2.735512 -1.038155 -0.148704 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2143404 2.3560195 1.3625531 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6749199562 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000010 0.000000 0.000020 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872933072993E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000463 0.000071202 -0.000002369 2 6 0.000017136 -0.000021487 0.000014962 3 6 0.000039770 -0.000034279 -0.000016307 4 6 0.000007147 0.000054518 0.000038465 5 6 0.000020712 0.000025199 -0.000045612 6 6 -0.000030848 -0.000043469 0.000011750 7 1 -0.000029923 -0.000005566 -0.000019749 8 1 -0.000004957 -0.000026938 -0.000000250 9 1 -0.000038686 0.000007108 0.000021845 10 6 0.000061940 0.000006035 0.000027737 11 6 -0.000086887 -0.000124582 -0.000025099 12 1 -0.000029790 -0.000002825 0.000045877 13 1 0.000040709 0.000000511 -0.000036272 14 1 0.000020289 0.000049362 -0.000028107 15 1 0.000042051 0.000031617 0.000035265 16 1 -0.000028200 0.000013593 -0.000022138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000124582 RMS 0.000037425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078686 RMS 0.000020918 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -2.46D-06 DEPred=-9.92D-07 R= 2.48D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 5.1065D-01 2.4140D-01 Trust test= 2.48D+00 RLast= 8.05D-02 DXMaxT set to 3.04D-01 ITU= 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00022 0.01552 0.01708 0.01895 0.02022 Eigenvalues --- 0.02094 0.02191 0.02416 0.02664 0.02799 Eigenvalues --- 0.02856 0.03533 0.04450 0.15934 0.15999 Eigenvalues --- 0.16000 0.16000 0.16001 0.16010 0.16034 Eigenvalues --- 0.17921 0.21907 0.22408 0.24411 0.24998 Eigenvalues --- 0.25187 0.33323 0.34142 0.34593 0.34801 Eigenvalues --- 0.34875 0.34979 0.35263 0.35483 0.35899 Eigenvalues --- 0.35999 0.36139 0.36692 0.53095 0.54905 Eigenvalues --- 0.56587 0.57258 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.17493758D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.62554 -6.91700 4.44445 1.98616 -2.13916 Iteration 1 RMS(Cart)= 0.02909775 RMS(Int)= 0.00019283 Iteration 2 RMS(Cart)= 0.00033407 RMS(Int)= 0.00004688 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00004688 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54497 0.00001 0.00010 -0.00008 0.00004 2.54501 R2 2.75607 -0.00002 -0.00039 0.00000 -0.00034 2.75573 R3 2.05716 0.00002 0.00022 -0.00006 0.00015 2.05731 R4 2.78450 0.00000 -0.00017 0.00007 -0.00012 2.78438 R5 2.05975 -0.00001 0.00007 0.00001 0.00007 2.05982 R6 2.81078 0.00002 0.00003 -0.00004 -0.00006 2.81072 R7 2.53870 -0.00001 0.00031 -0.00009 0.00022 2.53892 R8 2.78443 0.00001 -0.00017 0.00009 -0.00009 2.78434 R9 2.53887 -0.00005 0.00018 -0.00010 0.00008 2.53895 R10 2.54497 0.00001 0.00008 -0.00004 0.00006 2.54503 R11 2.05974 -0.00001 0.00015 -0.00003 0.00012 2.05986 R12 2.05733 -0.00001 -0.00006 0.00002 -0.00004 2.05729 R13 2.04003 -0.00001 -0.00007 0.00001 -0.00007 2.03996 R14 2.04079 -0.00001 0.00004 -0.00002 0.00002 2.04080 R15 2.04069 0.00000 0.00017 -0.00005 0.00012 2.04081 R16 2.03995 0.00001 0.00003 -0.00001 0.00001 2.03996 A1 2.10597 0.00002 0.00028 -0.00004 0.00019 2.10616 A2 2.12981 -0.00002 -0.00039 0.00003 -0.00033 2.12948 A3 2.04740 0.00000 0.00011 0.00000 0.00014 2.04754 A4 2.13113 -0.00001 0.00069 0.00005 0.00063 2.13176 A5 2.12136 -0.00001 -0.00070 0.00001 -0.00063 2.12073 A6 2.03068 0.00002 0.00003 -0.00007 0.00002 2.03069 A7 2.04346 -0.00001 0.00091 0.00005 0.00077 2.04422 A8 2.09735 0.00002 -0.00104 0.00011 -0.00084 2.09652 A9 2.14234 -0.00002 0.00015 -0.00015 0.00009 2.14243 A10 2.04332 0.00001 0.00103 0.00003 0.00088 2.04420 A11 2.14229 -0.00001 0.00009 -0.00010 0.00008 2.14237 A12 2.09755 0.00000 -0.00110 0.00006 -0.00095 2.09660 A13 2.13121 -0.00001 0.00075 -0.00002 0.00062 2.13183 A14 2.03078 0.00001 -0.00014 -0.00002 -0.00010 2.03068 A15 2.12117 0.00000 -0.00060 0.00004 -0.00050 2.12067 A16 2.10616 0.00000 -0.00008 0.00008 -0.00004 2.10612 A17 2.04739 0.00001 0.00019 -0.00004 0.00017 2.04756 A18 2.12963 0.00000 -0.00011 -0.00004 -0.00012 2.12950 A19 2.15364 -0.00002 -0.00020 0.00001 -0.00019 2.15345 A20 2.15891 -0.00002 -0.00018 -0.00001 -0.00020 2.15871 A21 1.97064 0.00005 0.00039 0.00000 0.00039 1.97103 A22 2.15822 0.00003 0.00039 -0.00004 0.00035 2.15857 A23 2.15282 0.00005 0.00048 -0.00002 0.00046 2.15329 A24 1.97214 -0.00008 -0.00087 0.00005 -0.00081 1.97133 D1 0.00730 -0.00001 -0.00255 -0.00010 -0.00265 0.00465 D2 -3.14125 -0.00001 0.00045 -0.00092 -0.00047 3.14147 D3 -3.13434 -0.00001 -0.00248 0.00014 -0.00235 -3.13668 D4 0.00030 -0.00001 0.00051 -0.00068 -0.00017 0.00013 D5 0.03445 -0.00001 -0.01216 -0.00057 -0.01273 0.02172 D6 -3.10803 -0.00002 -0.01158 -0.00095 -0.01253 -3.12056 D7 -3.10710 -0.00001 -0.01222 -0.00079 -0.01301 -3.12011 D8 0.03360 -0.00002 -0.01164 -0.00118 -0.01282 0.02079 D9 -0.08080 0.00003 0.02805 0.00129 0.02934 -0.05145 D10 3.05175 0.00002 0.03052 0.00185 0.03237 3.08413 D11 3.06741 0.00003 0.02521 0.00206 0.02728 3.09469 D12 -0.08322 0.00002 0.02768 0.00263 0.03031 -0.05292 D13 0.11135 -0.00002 -0.03848 -0.00179 -0.04027 0.07108 D14 -3.02199 -0.00001 -0.04133 -0.00153 -0.04286 -3.06485 D15 -3.02095 -0.00001 -0.04101 -0.00237 -0.04338 -3.06433 D16 0.12889 0.00000 -0.04386 -0.00212 -0.04597 0.08292 D17 0.01025 0.00000 -0.00296 -0.00043 -0.00339 0.00686 D18 -3.12828 0.00001 -0.00377 -0.00084 -0.00462 -3.13289 D19 -3.14091 -0.00001 -0.00034 0.00017 -0.00018 -3.14109 D20 0.00374 -0.00001 -0.00116 -0.00024 -0.00141 0.00234 D21 -0.07640 -0.00001 0.02612 0.00123 0.02735 -0.04905 D22 3.07217 -0.00001 0.02395 0.00089 0.02484 3.09701 D23 3.05717 -0.00001 0.02889 0.00098 0.02988 3.08704 D24 -0.07745 -0.00002 0.02672 0.00065 0.02737 -0.05009 D25 0.00305 0.00002 -0.00001 -0.00034 -0.00036 0.00269 D26 -3.14139 0.00001 0.00118 -0.00091 0.00027 -3.14112 D27 -3.13004 0.00003 -0.00295 -0.00008 -0.00303 -3.13308 D28 0.00870 0.00002 -0.00176 -0.00065 -0.00240 0.00630 D29 0.00276 0.00002 -0.00055 -0.00004 -0.00059 0.00217 D30 -3.13791 0.00003 -0.00116 0.00037 -0.00079 -3.13870 D31 3.13701 0.00003 0.00174 0.00031 0.00205 3.13906 D32 -0.00365 0.00003 0.00113 0.00072 0.00185 -0.00180 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.081555 0.001800 NO RMS Displacement 0.029098 0.001200 NO Predicted change in Energy=-6.836886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.571776 -1.210124 -0.260226 2 6 0 -1.472778 -1.365715 0.502506 3 6 0 -0.659284 -0.220827 0.947990 4 6 0 -1.062162 1.126588 0.463807 5 6 0 -2.292190 1.210416 -0.343000 6 6 0 -3.000828 0.117351 -0.684811 7 1 0 0.692828 -1.389462 2.119569 8 1 0 -3.173859 -2.057235 -0.584463 9 1 0 -1.139883 -2.351409 0.827647 10 6 0 0.391186 -0.416423 1.762455 11 6 0 -0.352492 2.236255 0.728670 12 1 0 -2.599116 2.208765 -0.654876 13 1 0 -3.907974 0.181561 -1.283285 14 1 0 0.559862 2.239913 1.306500 15 1 0 -0.635649 3.218888 0.382870 16 1 0 1.020790 0.380399 2.129821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346762 0.000000 3 C 2.469033 1.473430 0.000000 4 C 2.874610 2.526198 1.487370 0.000000 5 C 2.438040 2.832450 2.526162 1.473409 0.000000 6 C 1.458269 2.438061 2.874584 2.469071 1.346772 7 H 4.043912 2.702832 2.136939 3.485978 4.661968 8 H 1.088683 2.133865 3.470432 3.961675 3.393110 9 H 2.129863 1.090012 2.187427 3.497839 3.922349 10 C 3.674282 2.441923 1.343539 2.485878 3.778896 11 C 4.216713 3.778939 2.485855 1.343557 2.441977 12 H 3.441700 3.922382 3.497863 2.187416 1.090032 13 H 2.183772 3.393125 3.961628 3.470455 2.133879 14 H 4.915745 4.216466 2.769492 2.140230 3.451799 15 H 4.876301 4.661940 3.485908 2.136863 2.702771 16 H 4.598763 3.451804 2.140291 2.769673 4.216588 6 7 8 9 10 6 C 0.000000 7 H 4.876281 0.000000 8 H 2.183766 4.765394 0.000000 9 H 3.441717 2.439925 2.493522 0.000000 10 C 4.216608 1.079501 4.572727 2.638599 0.000000 11 C 3.674421 4.021581 5.302687 4.655796 2.942528 12 H 2.129855 5.610853 4.305119 5.012227 4.655857 13 H 1.088673 5.934215 2.457537 4.305148 5.302537 14 H 4.598815 3.721710 5.998492 4.919214 2.700457 15 H 4.043952 5.100770 5.934283 5.610729 4.021583 16 H 4.915766 1.800020 5.559180 3.718459 1.079947 11 12 13 14 15 11 C 0.000000 12 H 2.638612 0.000000 13 H 4.572875 2.493505 0.000000 14 H 1.079950 3.718482 5.559259 0.000000 15 H 1.079501 2.439768 4.765453 1.800203 0.000000 16 H 2.700617 4.919469 5.998462 2.085211 3.721914 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848327 -0.728592 0.026800 2 6 0 0.690070 -1.415620 0.040996 3 6 0 -0.620481 -0.743669 -0.002995 4 6 0 -0.620527 0.743687 0.003520 5 6 0 0.690003 1.415677 -0.039794 6 6 0 1.848300 0.728656 -0.027743 7 1 0 -1.761281 -2.549775 -0.058375 8 1 0 2.815578 -1.227458 0.054854 9 1 0 0.674216 -2.504765 0.081485 10 6 0 -1.749406 -1.470350 -0.053599 11 6 0 -1.749602 1.470248 0.052953 12 1 0 0.674149 2.504923 -0.078025 13 1 0 2.815499 1.227525 -0.057151 14 1 0 -2.738476 1.038121 0.093992 15 1 0 -1.761428 2.549674 0.057735 16 1 0 -2.738358 -1.038476 -0.095350 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2164127 2.3559600 1.3611176 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6705226111 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000001 0.000055 Ang= -0.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872911631110E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004397 0.000000035 0.000010763 2 6 -0.000027455 -0.000019303 -0.000003979 3 6 0.000037256 -0.000053289 0.000017347 4 6 0.000009466 0.000060338 -0.000001280 5 6 -0.000044374 0.000005783 -0.000029997 6 6 0.000018480 0.000007945 0.000010638 7 1 -0.000007973 -0.000003914 0.000001288 8 1 0.000005992 0.000002871 -0.000006221 9 1 -0.000006159 0.000009718 0.000011493 10 6 0.000018208 0.000025002 -0.000012017 11 6 0.000008226 -0.000042205 -0.000015143 12 1 -0.000005866 -0.000008435 0.000029129 13 1 0.000012796 -0.000002666 -0.000017873 14 1 -0.000012247 0.000011092 0.000000611 15 1 0.000007312 0.000006078 0.000009810 16 1 -0.000009263 0.000000951 -0.000004569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000060338 RMS 0.000019673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035890 RMS 0.000011259 Search for a local minimum. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.14D-06 DEPred=-6.84D-07 R= 3.14D+00 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.1065D-01 3.6450D-01 Trust test= 3.14D+00 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00014 0.01436 0.01692 0.01844 0.02022 Eigenvalues --- 0.02098 0.02139 0.02404 0.02581 0.02783 Eigenvalues --- 0.02841 0.02908 0.04521 0.15416 0.16000 Eigenvalues --- 0.16000 0.16001 0.16002 0.16009 0.16049 Eigenvalues --- 0.16163 0.21864 0.22392 0.24387 0.25015 Eigenvalues --- 0.25227 0.33357 0.34142 0.34656 0.34802 Eigenvalues --- 0.34858 0.34971 0.35226 0.35740 0.35899 Eigenvalues --- 0.36017 0.36093 0.36623 0.53102 0.54860 Eigenvalues --- 0.56496 0.56881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.42760574D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50985 -0.50698 -0.25174 0.65458 -0.40571 Iteration 1 RMS(Cart)= 0.01528268 RMS(Int)= 0.00006231 Iteration 2 RMS(Cart)= 0.00009251 RMS(Int)= 0.00003435 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003435 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 0.00000 0.00001 -0.00001 0.00002 2.54503 R2 2.75573 0.00000 -0.00016 0.00004 -0.00009 2.75564 R3 2.05731 0.00000 0.00005 -0.00003 0.00002 2.05733 R4 2.78438 0.00001 -0.00005 0.00005 -0.00001 2.78437 R5 2.05982 -0.00001 0.00004 -0.00001 0.00003 2.05985 R6 2.81072 0.00004 -0.00003 0.00012 0.00006 2.81078 R7 2.53892 -0.00001 0.00011 -0.00003 0.00009 2.53901 R8 2.78434 0.00002 -0.00004 0.00007 0.00001 2.78435 R9 2.53895 -0.00002 0.00005 0.00000 0.00005 2.53900 R10 2.54503 -0.00001 0.00002 -0.00004 0.00000 2.54503 R11 2.05986 -0.00001 0.00005 -0.00004 0.00001 2.05988 R12 2.05729 0.00000 -0.00001 0.00001 0.00000 2.05730 R13 2.03996 0.00000 -0.00003 0.00002 -0.00001 2.03995 R14 2.04080 -0.00001 0.00001 0.00000 0.00001 2.04081 R15 2.04081 -0.00001 0.00004 -0.00002 0.00002 2.04082 R16 2.03996 0.00000 -0.00001 0.00001 0.00000 2.03996 A1 2.10616 0.00001 0.00007 0.00001 0.00004 2.10620 A2 2.12948 0.00000 -0.00014 0.00004 -0.00008 2.12941 A3 2.04754 0.00000 0.00007 -0.00005 0.00004 2.04758 A4 2.13176 0.00000 0.00033 -0.00001 0.00023 2.13199 A5 2.12073 0.00001 -0.00030 0.00008 -0.00017 2.12055 A6 2.03069 0.00000 -0.00002 -0.00007 -0.00005 2.03064 A7 2.04422 0.00000 0.00038 0.00002 0.00026 2.04448 A8 2.09652 0.00003 -0.00042 0.00011 -0.00024 2.09627 A9 2.14243 -0.00003 0.00005 -0.00012 -0.00001 2.14242 A10 2.04420 0.00000 0.00043 0.00001 0.00029 2.04449 A11 2.14237 -0.00002 0.00006 -0.00010 0.00003 2.14240 A12 2.09660 0.00002 -0.00047 0.00010 -0.00031 2.09629 A13 2.13183 -0.00001 0.00032 -0.00004 0.00019 2.13202 A14 2.03068 0.00000 -0.00006 -0.00004 -0.00006 2.03062 A15 2.12067 0.00001 -0.00025 0.00008 -0.00013 2.12054 A16 2.10612 0.00001 -0.00001 0.00007 0.00003 2.10615 A17 2.04756 -0.00001 0.00007 -0.00006 0.00003 2.04759 A18 2.12950 -0.00001 -0.00007 -0.00001 -0.00006 2.12944 A19 2.15345 0.00000 -0.00007 0.00002 -0.00004 2.15341 A20 2.15871 -0.00001 -0.00007 0.00001 -0.00006 2.15864 A21 1.97103 0.00001 0.00014 -0.00003 0.00011 1.97114 A22 2.15857 0.00001 0.00014 -0.00003 0.00010 2.15867 A23 2.15329 0.00001 0.00019 -0.00003 0.00015 2.15344 A24 1.97133 -0.00002 -0.00033 0.00007 -0.00026 1.97107 D1 0.00465 -0.00001 -0.00134 -0.00030 -0.00164 0.00301 D2 3.14147 0.00000 -0.00019 0.00012 -0.00007 3.14140 D3 -3.13668 -0.00001 -0.00116 -0.00057 -0.00173 -3.13841 D4 0.00013 -0.00001 -0.00001 -0.00015 -0.00016 -0.00003 D5 0.02172 -0.00001 -0.00624 -0.00047 -0.00671 0.01501 D6 -3.12056 -0.00001 -0.00626 -0.00014 -0.00640 -3.12696 D7 -3.12011 0.00000 -0.00641 -0.00022 -0.00663 -3.12674 D8 0.02079 0.00000 -0.00643 0.00011 -0.00632 0.01447 D9 -0.05145 0.00001 0.01463 0.00095 0.01558 -0.03587 D10 3.08413 0.00001 0.01616 0.00109 0.01725 3.10138 D11 3.09469 0.00001 0.01354 0.00055 0.01408 3.10877 D12 -0.05292 0.00001 0.01507 0.00069 0.01575 -0.03716 D13 0.07108 -0.00001 -0.02014 -0.00084 -0.02098 0.05010 D14 -3.06485 -0.00001 -0.02151 -0.00112 -0.02263 -3.08748 D15 -3.06433 0.00000 -0.02171 -0.00099 -0.02269 -3.08702 D16 0.08292 0.00000 -0.02308 -0.00127 -0.02434 0.05858 D17 0.00686 0.00000 -0.00176 -0.00030 -0.00206 0.00481 D18 -3.13289 0.00000 -0.00235 -0.00002 -0.00237 -3.13527 D19 -3.14109 -0.00001 -0.00014 -0.00015 -0.00029 -3.14138 D20 0.00234 0.00000 -0.00073 0.00013 -0.00061 0.00173 D21 -0.04905 -0.00001 0.01378 0.00013 0.01392 -0.03513 D22 3.09701 -0.00001 0.01260 0.00012 0.01272 3.10973 D23 3.08704 -0.00001 0.01511 0.00040 0.01552 3.10256 D24 -0.05009 -0.00001 0.01393 0.00039 0.01433 -0.03576 D25 0.00269 -0.00001 -0.00034 -0.00054 -0.00088 0.00181 D26 -3.14112 0.00000 -0.00003 0.00025 0.00021 -3.14090 D27 -3.13308 -0.00001 -0.00176 -0.00083 -0.00258 -3.13566 D28 0.00630 0.00000 -0.00145 -0.00004 -0.00148 0.00482 D29 0.00217 0.00002 -0.00046 0.00054 0.00008 0.00225 D30 -3.13870 0.00002 -0.00044 0.00020 -0.00025 -3.13895 D31 3.13906 0.00002 0.00078 0.00055 0.00133 3.14040 D32 -0.00180 0.00002 0.00080 0.00020 0.00101 -0.00079 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.043357 0.001800 NO RMS Displacement 0.015283 0.001200 NO Predicted change in Energy=-3.100273D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.576321 -1.209538 -0.254050 2 6 0 -1.479689 -1.364684 0.512187 3 6 0 -0.658740 -0.221051 0.947069 4 6 0 -1.062961 1.126679 0.464785 5 6 0 -2.286268 1.209171 -0.352325 6 6 0 -2.996566 0.116442 -0.691751 7 1 0 0.703265 -1.391618 2.105201 8 1 0 -3.182836 -2.056036 -0.571596 9 1 0 -1.153551 -2.349399 0.847047 10 6 0 0.400758 -0.418371 1.749408 11 6 0 -0.361180 2.238442 0.741732 12 1 0 -2.587467 2.206480 -0.673010 13 1 0 -3.898814 0.179944 -1.297664 14 1 0 0.544840 2.243957 1.329443 15 1 0 -0.645377 3.221379 0.397657 16 1 0 1.037581 0.377146 2.107039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346771 0.000000 3 C 2.469193 1.473423 0.000000 4 C 2.874872 2.526419 1.487403 0.000000 5 C 2.438020 2.832433 2.526421 1.473416 0.000000 6 C 1.458221 2.438056 2.874903 2.469208 1.346771 7 H 4.044120 2.702537 2.136950 3.486020 4.662708 8 H 1.088694 2.133838 3.470529 3.962023 3.393153 9 H 2.129783 1.090028 2.187397 3.498206 3.922366 10 C 3.674615 2.441783 1.343585 2.485942 3.779720 11 C 4.217463 3.779718 2.485923 1.343582 2.441786 12 H 3.441631 3.922381 3.498221 2.187389 1.090039 13 H 2.183752 3.393169 3.962032 3.470532 2.133841 14 H 4.916882 4.217690 2.769671 2.140320 3.451710 15 H 4.877119 4.662742 3.486023 2.136973 2.702587 16 H 4.599195 3.451691 2.140298 2.769670 4.217666 6 7 8 9 10 6 C 0.000000 7 H 4.877083 0.000000 8 H 2.183757 4.765341 0.000000 9 H 3.441653 2.438864 2.493313 0.000000 10 C 4.217475 1.079495 4.572871 2.637991 0.000000 11 C 3.674645 4.021123 5.303689 4.656955 2.941874 12 H 2.129782 5.611924 4.305089 5.012257 4.656978 13 H 1.088675 5.935354 2.457520 4.305093 5.303673 14 H 4.599251 3.720794 5.999955 4.920991 2.699097 15 H 4.044198 5.100420 5.935424 5.611930 4.021121 16 H 4.916863 1.800083 5.559441 3.717887 1.079949 11 12 13 14 15 11 C 0.000000 12 H 2.637967 0.000000 13 H 4.572898 2.493325 0.000000 14 H 1.079958 3.717872 5.559488 0.000000 15 H 1.079500 2.438865 4.765427 1.800055 0.000000 16 H 2.699078 4.920987 5.999907 2.081449 3.720752 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848589 -0.728852 0.018958 2 6 0 0.690305 -1.415929 0.028710 3 6 0 -0.620469 -0.743697 -0.002106 4 6 0 -0.620463 0.743698 0.002448 5 6 0 0.690306 1.415930 -0.028306 6 6 0 1.848604 0.728867 -0.019344 7 1 0 -1.761828 -2.549889 -0.041172 8 1 0 2.815839 -1.228137 0.038855 9 1 0 0.674653 -2.505477 0.057047 10 6 0 -1.749965 -1.470465 -0.037708 11 6 0 -1.749985 1.470448 0.037482 12 1 0 0.674644 2.505512 -0.055703 13 1 0 2.815836 1.228128 -0.039686 14 1 0 -2.739404 1.038572 0.066527 15 1 0 -1.761919 2.549877 0.040510 16 1 0 -2.739357 -1.038579 -0.067178 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2170992 2.3558912 1.3605933 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6681507974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000000 0.000014 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872907246035E-01 A.U. after 11 cycles NFock= 10 Conv=0.77D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015334 -0.000007822 0.000003819 2 6 -0.000020855 -0.000012555 -0.000025755 3 6 0.000027837 -0.000037417 0.000026286 4 6 0.000003164 0.000052239 0.000003729 5 6 -0.000023893 -0.000005721 -0.000031036 6 6 0.000013422 0.000012702 0.000020383 7 1 0.000001656 -0.000001990 -0.000000697 8 1 0.000001284 0.000007570 -0.000000542 9 1 -0.000003071 0.000010445 0.000010664 10 6 -0.000018741 0.000028384 -0.000013932 11 6 -0.000000936 -0.000024436 0.000021034 12 1 0.000003122 -0.000006297 0.000014722 13 1 0.000001918 -0.000004019 -0.000005707 14 1 -0.000004087 -0.000004647 -0.000006940 15 1 0.000002252 -0.000003363 -0.000010050 16 1 0.000001594 -0.000003073 -0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052239 RMS 0.000016310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027946 RMS 0.000009187 Search for a local minimum. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 DE= -4.39D-07 DEPred=-3.10D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 6.36D-02 DXMaxT set to 3.65D-01 ITU= 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00007 0.01113 0.01686 0.01818 0.02043 Eigenvalues --- 0.02097 0.02113 0.02387 0.02520 0.02754 Eigenvalues --- 0.02821 0.03039 0.04512 0.15051 0.16000 Eigenvalues --- 0.16000 0.16001 0.16003 0.16005 0.16036 Eigenvalues --- 0.16109 0.21934 0.22365 0.24380 0.24936 Eigenvalues --- 0.25035 0.33296 0.34139 0.34750 0.34798 Eigenvalues --- 0.34851 0.34972 0.35210 0.35878 0.35920 Eigenvalues --- 0.36053 0.36289 0.36621 0.53115 0.54935 Eigenvalues --- 0.56400 0.56837 Eigenvalue 1 is 7.02D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38226 -0.35781 -0.35359 -0.32915 0.26426 D23 D12 D9 D24 D21 1 0.25299 0.24524 0.23638 0.23144 0.22921 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.21590652D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.11672 0.33389 -0.87894 0.90964 -0.48130 Iteration 1 RMS(Cart)= 0.00994221 RMS(Int)= 0.00003164 Iteration 2 RMS(Cart)= 0.00003906 RMS(Int)= 0.00002269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54503 -0.00002 0.00000 -0.00003 -0.00002 2.54501 R2 2.75564 0.00000 -0.00007 0.00001 -0.00004 2.75560 R3 2.05733 -0.00001 -0.00001 -0.00001 -0.00002 2.05732 R4 2.78437 0.00001 -0.00002 0.00002 -0.00001 2.78436 R5 2.05985 -0.00001 0.00003 -0.00002 0.00001 2.05986 R6 2.81078 0.00001 -0.00003 0.00008 0.00002 2.81081 R7 2.53901 -0.00003 0.00004 -0.00003 0.00001 2.53902 R8 2.78435 0.00001 0.00000 0.00001 0.00000 2.78435 R9 2.53900 -0.00003 0.00004 -0.00004 0.00000 2.53900 R10 2.54503 -0.00001 0.00001 -0.00004 -0.00002 2.54501 R11 2.05988 -0.00001 0.00001 -0.00002 -0.00001 2.05986 R12 2.05730 0.00000 0.00001 0.00000 0.00001 2.05731 R13 2.03995 0.00000 -0.00001 0.00001 0.00000 2.03995 R14 2.04081 0.00000 0.00000 0.00000 0.00000 2.04081 R15 2.04082 -0.00001 -0.00003 0.00002 -0.00001 2.04081 R16 2.03996 0.00000 -0.00004 0.00003 -0.00001 2.03995 A1 2.10620 0.00000 -0.00001 0.00003 0.00000 2.10620 A2 2.12941 0.00000 -0.00003 0.00002 0.00000 2.12941 A3 2.04758 -0.00001 0.00004 -0.00005 0.00000 2.04758 A4 2.13199 0.00000 0.00021 -0.00004 0.00011 2.13210 A5 2.12055 0.00001 -0.00013 0.00006 -0.00004 2.12051 A6 2.03064 -0.00001 -0.00007 -0.00002 -0.00007 2.03057 A7 2.04448 0.00000 0.00021 0.00001 0.00013 2.04461 A8 2.09627 0.00003 -0.00022 0.00009 -0.00008 2.09620 A9 2.14242 -0.00003 0.00001 -0.00010 -0.00005 2.14238 A10 2.04449 0.00000 0.00021 0.00001 0.00013 2.04462 A11 2.14240 -0.00002 0.00004 -0.00011 -0.00002 2.14238 A12 2.09629 0.00002 -0.00025 0.00010 -0.00011 2.09618 A13 2.13202 -0.00001 0.00017 -0.00004 0.00008 2.13210 A14 2.03062 0.00000 -0.00005 -0.00003 -0.00005 2.03057 A15 2.12054 0.00001 -0.00012 0.00007 -0.00002 2.12051 A16 2.10615 0.00001 0.00003 0.00004 0.00004 2.10619 A17 2.04759 -0.00001 0.00003 -0.00005 -0.00002 2.04758 A18 2.12944 0.00000 -0.00005 0.00002 -0.00003 2.12941 A19 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15340 A20 2.15864 0.00000 -0.00003 0.00002 -0.00001 2.15863 A21 1.97114 0.00000 0.00004 -0.00002 0.00001 1.97115 A22 2.15867 0.00000 0.00004 -0.00003 0.00001 2.15869 A23 2.15344 0.00000 0.00007 -0.00005 0.00002 2.15347 A24 1.97107 0.00001 -0.00011 0.00008 -0.00004 1.97103 D1 0.00301 0.00000 -0.00077 -0.00026 -0.00103 0.00198 D2 3.14140 -0.00001 -0.00009 -0.00013 -0.00021 3.14118 D3 -3.13841 0.00000 -0.00075 -0.00016 -0.00091 -3.13933 D4 -0.00003 0.00000 -0.00006 -0.00003 -0.00009 -0.00012 D5 0.01501 0.00000 -0.00423 0.00011 -0.00412 0.01089 D6 -3.12696 0.00000 -0.00411 0.00005 -0.00406 -3.13103 D7 -3.12674 0.00000 -0.00425 0.00002 -0.00424 -3.13098 D8 0.01447 0.00000 -0.00413 -0.00005 -0.00418 0.01029 D9 -0.03587 0.00000 0.00969 0.00030 0.00999 -0.02588 D10 3.10138 0.00000 0.01090 0.00039 0.01129 3.11267 D11 3.10877 0.00001 0.00904 0.00017 0.00921 3.11798 D12 -0.03716 0.00001 0.01025 0.00026 0.01051 -0.02666 D13 0.05010 0.00000 -0.01346 -0.00018 -0.01364 0.03646 D14 -3.08748 0.00000 -0.01438 -0.00017 -0.01455 -3.10203 D15 -3.08702 0.00000 -0.01470 -0.00028 -0.01498 -3.10200 D16 0.05858 0.00000 -0.01562 -0.00026 -0.01588 0.04269 D17 0.00481 0.00000 -0.00141 0.00007 -0.00135 0.00346 D18 -3.13527 -0.00001 -0.00179 -0.00012 -0.00191 -3.13718 D19 -3.14138 0.00000 -0.00013 0.00016 0.00003 -3.14135 D20 0.00173 0.00000 -0.00051 -0.00003 -0.00054 0.00119 D21 -0.03513 0.00000 0.00928 0.00005 0.00933 -0.02580 D22 3.10973 0.00000 0.00829 0.00010 0.00839 3.11813 D23 3.10256 0.00000 0.01017 0.00004 0.01021 3.11277 D24 -0.03576 -0.00001 0.00918 0.00009 0.00927 -0.02649 D25 0.00181 0.00000 -0.00059 0.00006 -0.00053 0.00128 D26 -3.14090 -0.00001 -0.00038 -0.00008 -0.00046 -3.14136 D27 -3.13566 0.00001 -0.00153 0.00007 -0.00146 -3.13712 D28 0.00482 -0.00001 -0.00133 -0.00006 -0.00139 0.00342 D29 0.00225 0.00000 -0.00034 -0.00001 -0.00035 0.00190 D30 -3.13895 0.00000 -0.00047 0.00006 -0.00041 -3.13936 D31 3.14040 0.00000 0.00069 -0.00006 0.00063 3.14103 D32 -0.00079 0.00001 0.00056 0.00001 0.00057 -0.00022 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.028372 0.001800 NO RMS Displacement 0.009942 0.001200 NO Predicted change in Energy=-1.220714D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579190 -1.209113 -0.250090 2 6 0 -1.484123 -1.363943 0.518429 3 6 0 -0.658480 -0.221162 0.946592 4 6 0 -1.063568 1.126772 0.465570 5 6 0 -2.282341 1.208345 -0.358380 6 6 0 -2.993761 0.115844 -0.696150 7 1 0 0.710078 -1.392967 2.095718 8 1 0 -3.188635 -2.055114 -0.563292 9 1 0 -1.162351 -2.347911 0.859665 10 6 0 0.406838 -0.419585 1.740920 11 6 0 -0.366955 2.239797 0.750379 12 1 0 -2.579701 2.204929 -0.684830 13 1 0 -3.892842 0.178805 -1.306818 14 1 0 0.534891 2.246355 1.344457 15 1 0 -0.651569 3.222841 0.406976 16 1 0 1.048384 0.375045 2.092028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346761 0.000000 3 C 2.469255 1.473417 0.000000 4 C 2.875003 2.526524 1.487415 0.000000 5 C 2.438021 2.832422 2.526532 1.473417 0.000000 6 C 1.458200 2.438027 2.875014 2.469254 1.346761 7 H 4.044242 2.702443 2.136953 3.486013 4.663045 8 H 1.088686 2.133823 3.470564 3.962180 3.393158 9 H 2.129754 1.090033 2.187351 3.498356 3.922368 10 C 3.674757 2.441727 1.343589 2.485926 3.780066 11 C 4.217808 3.780054 2.485921 1.343581 2.441710 12 H 3.441610 3.922368 3.498363 2.187351 1.090033 13 H 2.183729 3.393159 3.962187 3.470562 2.133823 14 H 4.917351 4.218174 2.769670 2.140322 3.451655 15 H 4.877466 4.663063 3.486028 2.136980 2.702478 16 H 4.599387 3.451649 2.140297 2.769621 4.218130 6 7 8 9 10 6 C 0.000000 7 H 4.877443 0.000000 8 H 2.183732 4.765368 0.000000 9 H 3.441615 2.438387 2.493264 0.000000 10 C 4.217827 1.079495 4.572940 2.637690 0.000000 11 C 3.674743 4.020810 5.304138 4.657431 2.941469 12 H 2.129754 5.612392 4.305060 5.012255 4.657440 13 H 1.088682 5.935873 2.457465 4.305059 5.304152 14 H 4.599406 3.720182 6.000566 4.921680 2.698299 15 H 4.044278 5.100159 5.935902 5.612407 4.020808 16 H 4.917322 1.800092 5.559562 3.717601 1.079951 11 12 13 14 15 11 C 0.000000 12 H 2.637667 0.000000 13 H 4.572924 2.493269 0.000000 14 H 1.079952 3.717581 5.559573 0.000000 15 H 1.079494 2.438417 4.765407 1.800023 0.000000 16 H 2.698242 4.921628 6.000532 2.079505 3.720106 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848722 -0.728964 0.013921 2 6 0 0.690438 -1.416059 0.020788 3 6 0 -0.620440 -0.743710 -0.001636 4 6 0 -0.620437 0.743701 0.001651 5 6 0 0.690437 1.416058 -0.020753 6 6 0 1.848724 0.728969 -0.013958 7 1 0 -1.762116 -2.549908 -0.029808 8 1 0 2.815980 -1.228402 0.028443 9 1 0 0.674839 -2.505790 0.041162 10 6 0 -1.750207 -1.470482 -0.027386 11 6 0 -1.750192 1.470477 0.027354 12 1 0 0.674832 2.505792 -0.040986 13 1 0 2.815979 1.228403 -0.028493 14 1 0 -2.739819 1.038641 0.048661 15 1 0 -1.762159 2.549902 0.029787 16 1 0 -2.739806 -1.038585 -0.048654 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2175170 2.3558610 1.3603680 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6678631961 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905840590E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007766 -0.000002322 0.000008391 2 6 -0.000012875 -0.000012357 -0.000009535 3 6 0.000016682 -0.000025341 0.000016761 4 6 -0.000003465 0.000031695 -0.000005379 5 6 -0.000016404 -0.000003809 -0.000012930 6 6 0.000008450 0.000008359 0.000001976 7 1 0.000001038 -0.000000823 0.000002521 8 1 0.000000077 0.000002673 -0.000003606 9 1 0.000000053 0.000006353 0.000003253 10 6 -0.000008127 0.000016505 -0.000014916 11 6 0.000012244 -0.000009818 0.000006882 12 1 0.000004283 -0.000002629 0.000003915 13 1 -0.000002496 -0.000002827 0.000001958 14 1 -0.000001802 -0.000004461 0.000001835 15 1 -0.000005590 0.000000657 -0.000002932 16 1 0.000000168 -0.000001854 0.000001806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031695 RMS 0.000009633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017020 RMS 0.000005336 Search for a local minimum. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 DE= -1.41D-07 DEPred=-1.22D-07 R= 1.15D+00 Trust test= 1.15D+00 RLast= 4.16D-02 DXMaxT set to 3.65D-01 ITU= 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00004 0.01021 0.01683 0.01821 0.02044 Eigenvalues --- 0.02103 0.02121 0.02387 0.02518 0.02798 Eigenvalues --- 0.02845 0.03220 0.04294 0.15112 0.15934 Eigenvalues --- 0.16000 0.16001 0.16002 0.16005 0.16025 Eigenvalues --- 0.16113 0.21976 0.22204 0.23989 0.24429 Eigenvalues --- 0.25036 0.33197 0.34135 0.34762 0.34790 Eigenvalues --- 0.34834 0.34973 0.35203 0.35882 0.35921 Eigenvalues --- 0.36053 0.36465 0.36684 0.53119 0.54949 Eigenvalues --- 0.56373 0.56622 Eigenvalue 1 is 4.36D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38366 -0.35628 -0.35569 -0.32831 0.26316 D23 D12 D9 D24 D21 1 0.25539 0.24255 0.23597 0.23496 0.22876 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-3.89746824D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.59387 -0.40761 -0.37119 0.36461 -0.17968 Iteration 1 RMS(Cart)= 0.00685518 RMS(Int)= 0.00001551 Iteration 2 RMS(Cart)= 0.00001859 RMS(Int)= 0.00001144 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54501 -0.00001 -0.00001 -0.00001 -0.00001 2.54500 R2 2.75560 0.00000 -0.00002 0.00001 -0.00001 2.75559 R3 2.05732 0.00000 -0.00001 0.00001 0.00000 2.05731 R4 2.78436 0.00001 0.00000 0.00001 0.00000 2.78436 R5 2.05986 0.00000 0.00001 -0.00002 0.00000 2.05986 R6 2.81081 0.00001 0.00003 0.00002 0.00004 2.81085 R7 2.53902 -0.00001 0.00001 -0.00002 0.00000 2.53901 R8 2.78435 0.00001 0.00000 0.00001 0.00001 2.78436 R9 2.53900 -0.00001 0.00002 -0.00001 0.00001 2.53901 R10 2.54501 -0.00001 -0.00002 0.00000 -0.00001 2.54500 R11 2.05986 0.00000 0.00000 -0.00001 0.00000 2.05986 R12 2.05731 0.00000 0.00001 0.00000 0.00001 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03995 R14 2.04081 0.00000 0.00001 0.00000 0.00001 2.04082 R15 2.04081 0.00000 0.00001 -0.00001 0.00001 2.04082 R16 2.03995 0.00000 0.00001 0.00000 0.00001 2.03996 A1 2.10620 0.00000 0.00000 0.00002 0.00001 2.10621 A2 2.12941 0.00000 0.00001 0.00000 0.00002 2.12942 A3 2.04758 -0.00001 -0.00001 -0.00002 -0.00003 2.04755 A4 2.13210 0.00000 0.00008 -0.00002 0.00004 2.13214 A5 2.12051 0.00001 -0.00003 0.00002 0.00000 2.12052 A6 2.03057 0.00000 -0.00005 0.00000 -0.00004 2.03053 A7 2.04461 0.00000 0.00011 0.00001 0.00007 2.04468 A8 2.09620 0.00001 -0.00009 0.00004 -0.00003 2.09617 A9 2.14238 -0.00002 -0.00002 -0.00005 -0.00004 2.14233 A10 2.04462 0.00000 0.00011 0.00000 0.00006 2.04468 A11 2.14238 -0.00002 -0.00001 -0.00005 -0.00004 2.14234 A12 2.09618 0.00002 -0.00009 0.00005 -0.00002 2.09617 A13 2.13210 0.00000 0.00008 -0.00001 0.00004 2.13214 A14 2.03057 0.00000 -0.00005 -0.00001 -0.00004 2.03053 A15 2.12051 0.00001 -0.00003 0.00002 0.00001 2.12052 A16 2.10619 0.00001 0.00003 0.00001 0.00003 2.10622 A17 2.04758 -0.00001 -0.00002 -0.00002 -0.00003 2.04755 A18 2.12941 0.00000 -0.00001 0.00001 0.00001 2.12942 A19 2.15340 0.00000 0.00002 0.00000 0.00002 2.15342 A20 2.15863 0.00000 0.00002 0.00001 0.00002 2.15865 A21 1.97115 0.00000 -0.00004 0.00000 -0.00004 1.97111 A22 2.15869 0.00000 -0.00002 0.00000 -0.00002 2.15866 A23 2.15347 0.00000 -0.00003 -0.00001 -0.00003 2.15343 A24 1.97103 0.00001 0.00005 0.00001 0.00006 1.97109 D1 0.00198 0.00000 -0.00063 0.00007 -0.00057 0.00141 D2 3.14118 0.00000 0.00006 -0.00008 -0.00002 3.14116 D3 -3.13933 0.00000 -0.00067 0.00005 -0.00062 -3.13995 D4 -0.00012 0.00000 0.00002 -0.00010 -0.00008 -0.00020 D5 0.01089 0.00000 -0.00276 -0.00003 -0.00279 0.00810 D6 -3.13103 0.00000 -0.00268 0.00004 -0.00265 -3.13367 D7 -3.13098 0.00000 -0.00272 -0.00002 -0.00274 -3.13372 D8 0.01029 0.00000 -0.00264 0.00005 -0.00259 0.00770 D9 -0.02588 0.00000 0.00673 -0.00002 0.00671 -0.01917 D10 3.11267 0.00000 0.00756 -0.00003 0.00753 3.12019 D11 3.11798 0.00000 0.00607 0.00012 0.00620 3.12418 D12 -0.02666 0.00000 0.00690 0.00011 0.00701 -0.01965 D13 0.03646 0.00000 -0.00933 -0.00006 -0.00939 0.02707 D14 -3.10203 0.00000 -0.01013 -0.00006 -0.01019 -3.11222 D15 -3.10200 0.00000 -0.01018 -0.00005 -0.01022 -3.11223 D16 0.04269 0.00000 -0.01098 -0.00005 -0.01103 0.03167 D17 0.00346 0.00000 -0.00086 -0.00008 -0.00094 0.00252 D18 -3.13718 0.00000 -0.00121 0.00009 -0.00112 -3.13830 D19 -3.14135 0.00000 0.00001 -0.00010 -0.00008 -3.14143 D20 0.00119 0.00000 -0.00033 0.00007 -0.00026 0.00094 D21 -0.02580 0.00000 0.00651 0.00009 0.00660 -0.01920 D22 3.11813 0.00000 0.00595 0.00000 0.00594 3.12407 D23 3.11277 0.00000 0.00729 0.00009 0.00738 3.12015 D24 -0.02649 0.00000 0.00672 0.00000 0.00672 -0.01976 D25 0.00128 0.00000 -0.00041 0.00001 -0.00039 0.00089 D26 -3.14136 0.00000 -0.00012 0.00006 -0.00006 -3.14142 D27 -3.13712 0.00000 -0.00123 0.00001 -0.00122 -3.13834 D28 0.00342 0.00000 -0.00094 0.00006 -0.00088 0.00254 D29 0.00190 0.00000 -0.00040 -0.00005 -0.00045 0.00145 D30 -3.13936 0.00000 -0.00048 -0.00012 -0.00060 -3.13996 D31 3.14103 0.00000 0.00019 0.00005 0.00024 3.14128 D32 -0.00022 0.00000 0.00011 -0.00002 0.00009 -0.00013 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.019813 0.001800 NO RMS Displacement 0.006855 0.001200 NO Predicted change in Energy=-4.468486D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.581193 -1.208787 -0.247285 2 6 0 -1.487105 -1.363424 0.522655 3 6 0 -0.658227 -0.221248 0.946154 4 6 0 -1.063888 1.126833 0.465957 5 6 0 -2.279524 1.207756 -0.362686 6 6 0 -2.991846 0.115434 -0.699108 7 1 0 0.714698 -1.393853 2.089255 8 1 0 -3.192697 -2.054403 -0.557491 9 1 0 -1.168266 -2.346844 0.868195 10 6 0 0.411002 -0.420405 1.735021 11 6 0 -0.370918 2.240703 0.756320 12 1 0 -2.574109 2.203806 -0.693247 13 1 0 -3.888906 0.177998 -1.312794 14 1 0 0.527917 2.247914 1.354941 15 1 0 -0.655947 3.223848 0.413536 16 1 0 1.055685 0.373614 2.081749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346755 0.000000 3 C 2.469277 1.473417 0.000000 4 C 2.875073 2.526600 1.487438 0.000000 5 C 2.438032 2.832441 2.526601 1.473420 0.000000 6 C 1.458197 2.438026 2.875069 2.469276 1.346755 7 H 4.044325 2.702425 2.136962 3.486018 4.663233 8 H 1.088684 2.133826 3.470583 3.962264 3.393157 9 H 2.129750 1.090033 2.187322 3.498446 3.922390 10 C 3.674821 2.441706 1.343587 2.485914 3.780239 11 C 4.217999 3.780239 2.485917 1.343587 2.441706 12 H 3.441616 3.922388 3.498446 2.187325 1.090031 13 H 2.183711 3.393155 3.962263 3.470586 2.133827 14 H 4.917568 4.218386 2.769622 2.140318 3.451651 15 H 4.877654 4.663239 3.486025 2.136969 2.702434 16 H 4.599486 3.451646 2.140311 2.769605 4.218373 6 7 8 9 10 6 C 0.000000 7 H 4.877641 0.000000 8 H 2.183710 4.765430 0.000000 9 H 3.441613 2.438182 2.493276 0.000000 10 C 4.217995 1.079497 4.572987 2.637545 0.000000 11 C 3.674820 4.020607 5.304383 4.657668 2.941216 12 H 2.129751 5.612639 4.305047 5.012277 4.657666 13 H 1.088687 5.936145 2.457398 4.305046 5.304382 14 H 4.599492 3.719754 6.000859 4.921968 2.697787 15 H 4.044334 5.099987 5.936155 5.612646 4.020607 16 H 4.917553 1.800075 5.559641 3.717467 1.079955 11 12 13 14 15 11 C 0.000000 12 H 2.637547 0.000000 13 H 4.572988 2.493276 0.000000 14 H 1.079956 3.717470 5.559648 0.000000 15 H 1.079498 2.438195 4.765442 1.800063 0.000000 16 H 2.697773 4.921952 6.000847 2.078410 3.719738 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848793 -0.729019 0.010360 2 6 0 0.690519 -1.416133 0.015408 3 6 0 -0.620413 -0.743721 -0.001226 4 6 0 -0.620421 0.743715 0.001223 5 6 0 0.690507 1.416140 -0.015419 6 6 0 1.848785 0.729031 -0.010339 7 1 0 -1.762286 -2.549904 -0.022131 8 1 0 2.816072 -1.228506 0.021165 9 1 0 0.674934 -2.505951 0.030417 10 6 0 -1.750321 -1.470474 -0.020307 11 6 0 -1.750333 1.470461 0.020321 12 1 0 0.674914 2.505955 -0.030534 13 1 0 2.816062 1.228527 -0.021162 14 1 0 -2.740045 1.038574 0.036088 15 1 0 -1.762317 2.549891 0.022130 16 1 0 -2.740029 -1.038583 -0.036101 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2177455 2.3558255 1.3602501 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6675185384 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905304914E-01 A.U. after 10 cycles NFock= 9 Conv=0.48D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004441 0.000002414 0.000002752 2 6 -0.000007897 -0.000006360 -0.000000101 3 6 0.000007707 -0.000010754 0.000004287 4 6 -0.000001884 0.000015152 -0.000003898 5 6 -0.000007306 -0.000002858 -0.000003185 6 6 0.000002800 0.000003761 0.000001620 7 1 0.000000887 -0.000000885 -0.000000293 8 1 -0.000000158 0.000000020 -0.000001706 9 1 0.000000844 0.000002792 -0.000001245 10 6 -0.000003043 0.000007460 -0.000001074 11 6 0.000001462 -0.000005869 0.000005773 12 1 0.000002821 -0.000001745 -0.000000519 13 1 0.000000278 -0.000000942 0.000000998 14 1 -0.000000543 -0.000001047 -0.000001396 15 1 -0.000000781 -0.000000159 -0.000001340 16 1 0.000000373 -0.000000981 -0.000000673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015152 RMS 0.000004196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006773 RMS 0.000002258 Search for a local minimum. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 DE= -5.36D-08 DEPred=-4.47D-08 R= 1.20D+00 Trust test= 1.20D+00 RLast= 2.87D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00003 0.01062 0.01665 0.01817 0.02073 Eigenvalues --- 0.02097 0.02130 0.02383 0.02513 0.02806 Eigenvalues --- 0.02872 0.03321 0.04044 0.15084 0.15710 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16025 Eigenvalues --- 0.16087 0.21088 0.22065 0.23107 0.24413 Eigenvalues --- 0.25016 0.33116 0.34148 0.34723 0.34798 Eigenvalues --- 0.34863 0.34982 0.35212 0.35879 0.35911 Eigenvalues --- 0.36052 0.36427 0.36574 0.53125 0.54939 Eigenvalues --- 0.56352 0.56605 Eigenvalue 1 is 2.86D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38401 -0.35696 -0.35530 -0.32825 0.26199 D23 D12 D24 D9 D21 1 0.25772 0.24077 0.23757 0.23408 0.23142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.52769626D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.54091 -0.55352 -0.04192 0.12237 -0.06785 Iteration 1 RMS(Cart)= 0.00512023 RMS(Int)= 0.00001173 Iteration 2 RMS(Cart)= 0.00001037 RMS(Int)= 0.00001018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54500 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75559 0.00000 -0.00002 0.00000 -0.00001 2.75558 R3 2.05731 0.00000 0.00001 0.00000 0.00000 2.05732 R4 2.78436 0.00000 -0.00001 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81085 0.00001 0.00002 0.00002 0.00002 2.81087 R7 2.53901 0.00000 0.00001 0.00000 0.00001 2.53902 R8 2.78436 0.00000 0.00000 0.00000 -0.00001 2.78435 R9 2.53901 -0.00001 0.00001 0.00000 0.00001 2.53902 R10 2.54500 0.00000 0.00000 -0.00001 -0.00001 2.54499 R11 2.05986 0.00000 0.00001 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03995 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00001 -0.00001 0.00000 2.04082 R16 2.03996 0.00000 0.00001 -0.00001 0.00000 2.03996 A1 2.10621 0.00000 0.00002 0.00000 0.00001 2.10622 A2 2.12942 0.00000 -0.00001 0.00001 0.00000 2.12943 A3 2.04755 0.00000 -0.00001 -0.00001 -0.00001 2.04754 A4 2.13214 0.00000 0.00005 0.00000 0.00003 2.13217 A5 2.12052 0.00000 -0.00003 0.00001 -0.00001 2.12051 A6 2.03053 0.00000 -0.00002 -0.00001 -0.00002 2.03051 A7 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A8 2.09617 0.00001 -0.00006 0.00000 -0.00003 2.09614 A9 2.14233 -0.00001 -0.00002 0.00000 0.00000 2.14233 A10 2.04468 0.00000 0.00008 0.00000 0.00003 2.04472 A11 2.14234 -0.00001 -0.00002 0.00000 0.00000 2.14233 A12 2.09617 0.00001 -0.00005 0.00000 -0.00003 2.09614 A13 2.13214 0.00000 0.00005 0.00000 0.00003 2.13216 A14 2.03053 0.00000 -0.00002 0.00000 -0.00002 2.03051 A15 2.12052 0.00000 -0.00002 0.00000 -0.00001 2.12051 A16 2.10622 0.00000 0.00001 0.00001 0.00001 2.10622 A17 2.04755 0.00000 -0.00001 0.00000 -0.00001 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15342 0.00000 0.00000 0.00001 0.00001 2.15343 A20 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A21 1.97111 0.00000 0.00000 -0.00002 -0.00002 1.97109 A22 2.15866 0.00000 0.00001 -0.00001 0.00000 2.15866 A23 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A24 1.97109 0.00000 -0.00001 0.00002 0.00001 1.97110 D1 0.00141 0.00000 -0.00038 -0.00004 -0.00042 0.00099 D2 3.14116 0.00000 -0.00004 0.00017 0.00013 3.14129 D3 -3.13995 0.00000 -0.00039 -0.00013 -0.00052 -3.14047 D4 -0.00020 0.00000 -0.00004 0.00007 0.00003 -0.00017 D5 0.00810 0.00000 -0.00196 -0.00013 -0.00209 0.00601 D6 -3.13367 0.00000 -0.00188 -0.00018 -0.00206 -3.13573 D7 -3.13372 0.00000 -0.00195 -0.00004 -0.00199 -3.13571 D8 0.00770 0.00000 -0.00188 -0.00009 -0.00196 0.00573 D9 -0.01917 0.00000 0.00465 0.00038 0.00503 -0.01414 D10 3.12019 0.00000 0.00519 0.00042 0.00561 3.12580 D11 3.12418 0.00000 0.00432 0.00019 0.00450 3.12868 D12 -0.01965 0.00000 0.00486 0.00023 0.00509 -0.01456 D13 0.02707 0.00000 -0.00649 -0.00054 -0.00704 0.02003 D14 -3.11222 0.00000 -0.00700 -0.00061 -0.00761 -3.11983 D15 -3.11223 0.00000 -0.00705 -0.00059 -0.00764 -3.11986 D16 0.03167 0.00000 -0.00756 -0.00066 -0.00821 0.02346 D17 0.00252 0.00000 -0.00061 -0.00002 -0.00063 0.00189 D18 -3.13830 0.00000 -0.00077 -0.00011 -0.00088 -3.13918 D19 -3.14143 0.00000 -0.00004 0.00003 -0.00001 -3.14145 D20 0.00094 0.00000 -0.00020 -0.00007 -0.00026 0.00067 D21 -0.01920 0.00000 0.00455 0.00041 0.00496 -0.01424 D22 3.12407 0.00000 0.00410 0.00047 0.00457 3.12864 D23 3.12015 0.00000 0.00504 0.00047 0.00552 3.12567 D24 -0.01976 0.00000 0.00459 0.00054 0.00513 -0.01463 D25 0.00089 0.00000 -0.00018 -0.00004 -0.00022 0.00066 D26 -3.14142 0.00000 -0.00002 -0.00007 -0.00009 -3.14150 D27 -3.13834 0.00000 -0.00071 -0.00011 -0.00082 -3.13915 D28 0.00254 0.00000 -0.00054 -0.00014 -0.00068 0.00187 D29 0.00145 0.00000 -0.00028 -0.00007 -0.00035 0.00110 D30 -3.13996 0.00000 -0.00036 -0.00002 -0.00038 -3.14034 D31 3.14128 0.00000 0.00019 -0.00013 0.00006 3.14133 D32 -0.00013 0.00000 0.00011 -0.00009 0.00002 -0.00011 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.014656 0.001800 NO RMS Displacement 0.005120 0.001200 NO Predicted change in Energy=-2.278287D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582700 -1.208514 -0.245147 2 6 0 -1.489338 -1.363006 0.525849 3 6 0 -0.658039 -0.221302 0.945858 4 6 0 -1.064139 1.126882 0.466287 5 6 0 -2.277408 1.207310 -0.365857 6 6 0 -2.990419 0.115132 -0.701271 7 1 0 0.718126 -1.394568 2.084395 8 1 0 -3.195714 -2.053846 -0.553148 9 1 0 -1.172628 -2.346022 0.874485 10 6 0 0.414086 -0.421050 1.730644 11 6 0 -0.373931 2.241394 0.760761 12 1 0 -2.569854 2.202934 -0.699588 13 1 0 -3.885918 0.177394 -1.317264 14 1 0 0.522683 2.249118 1.362697 15 1 0 -0.659266 3.224600 0.418408 16 1 0 1.061134 0.372486 2.074064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346753 0.000000 3 C 2.469291 1.473416 0.000000 4 C 2.875107 2.526635 1.487450 0.000000 5 C 2.438028 2.832440 2.526635 1.473416 0.000000 6 C 1.458192 2.438024 2.875103 2.469288 1.346752 7 H 4.044358 2.702398 2.136972 3.486037 4.663338 8 H 1.088686 2.133827 3.470596 3.962309 3.393155 9 H 2.129742 1.090033 2.187311 3.498494 3.922391 10 C 3.674857 2.441687 1.343593 2.485929 3.780346 11 C 4.218101 3.780346 2.485930 1.343592 2.441685 12 H 3.441607 3.922390 3.498492 2.187311 1.090031 13 H 2.183702 3.393154 3.962307 3.470593 2.133824 14 H 4.917701 4.218528 2.769627 2.140320 3.451633 15 H 4.877746 4.663335 3.486036 2.136969 2.702391 16 H 4.599546 3.451638 2.140325 2.769630 4.218532 6 7 8 9 10 6 C 0.000000 7 H 4.877749 0.000000 8 H 2.183702 4.765441 0.000000 9 H 3.441606 2.438051 2.493268 0.000000 10 C 4.218099 1.079499 4.573007 2.637458 0.000000 11 C 3.674853 4.020549 5.304518 4.657814 2.941131 12 H 2.129741 5.612788 4.305035 5.012279 4.657812 13 H 1.088688 5.936292 2.457374 4.305036 5.304518 14 H 4.599538 3.719609 6.001037 4.922168 2.697586 15 H 4.044348 5.099945 5.936286 5.612787 4.020549 16 H 4.917703 1.800067 5.559684 3.717386 1.079957 11 12 13 14 15 11 C 0.000000 12 H 2.637457 0.000000 13 H 4.573001 2.493263 0.000000 14 H 1.079955 3.717383 5.559675 0.000000 15 H 1.079498 2.438045 4.765428 1.800070 0.000000 16 H 2.697590 4.922170 6.001041 2.077913 3.719614 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848824 -0.729056 0.007684 2 6 0 0.690550 -1.416174 0.011381 3 6 0 -0.620409 -0.743724 -0.000921 4 6 0 -0.620410 0.743724 0.000888 5 6 0 0.690549 1.416174 -0.011439 6 6 0 1.848820 0.729055 -0.007648 7 1 0 -1.762368 -2.549920 -0.016353 8 1 0 2.816111 -1.228585 0.015759 9 1 0 0.674978 -2.506039 0.022513 10 6 0 -1.750390 -1.470488 -0.015029 11 6 0 -1.750388 1.470489 0.015055 12 1 0 0.674978 2.506037 -0.022610 13 1 0 2.816107 1.228589 -0.015624 14 1 0 -2.740160 1.038612 0.026761 15 1 0 -1.762360 2.549920 0.016428 16 1 0 -2.740165 -1.038613 -0.026693 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2178317 2.3558200 1.3601823 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6672412290 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872905062988E-01 A.U. after 10 cycles NFock= 9 Conv=0.28D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003480 0.000001107 0.000000574 2 6 -0.000002886 -0.000005200 -0.000003866 3 6 0.000006400 -0.000003731 0.000007997 4 6 0.000002622 0.000008845 0.000000736 5 6 -0.000003512 -0.000000556 -0.000004894 6 6 0.000000224 0.000000725 -0.000000053 7 1 -0.000000967 -0.000000248 0.000000150 8 1 -0.000000859 0.000000231 0.000001007 9 1 -0.000000423 0.000001678 0.000000209 10 6 -0.000002835 0.000006548 -0.000005168 11 6 0.000000991 -0.000008518 0.000001274 12 1 0.000000687 -0.000000580 0.000000368 13 1 -0.000000284 -0.000000276 0.000001469 14 1 -0.000000426 -0.000000088 0.000000156 15 1 -0.000000841 0.000000448 0.000000549 16 1 -0.000001372 -0.000000386 -0.000000508 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008845 RMS 0.000003133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008236 RMS 0.000002152 Search for a local minimum. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 DE= -2.42D-08 DEPred=-2.28D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01133 0.01654 0.01844 0.02075 Eigenvalues --- 0.02092 0.02178 0.02360 0.02525 0.02742 Eigenvalues --- 0.02824 0.03420 0.03874 0.15139 0.15556 Eigenvalues --- 0.16000 0.16000 0.16003 0.16013 0.16024 Eigenvalues --- 0.16073 0.19945 0.22068 0.22958 0.24413 Eigenvalues --- 0.25005 0.33447 0.34170 0.34642 0.34790 Eigenvalues --- 0.34820 0.34976 0.35238 0.35848 0.35884 Eigenvalues --- 0.36044 0.36057 0.36548 0.53142 0.55054 Eigenvalues --- 0.56270 0.56678 Eigenvalue 1 is 2.04D-05 Eigenvector: D16 D14 D15 D13 D10 1 -0.38417 -0.35621 -0.35602 -0.32806 0.26013 D23 D12 D24 D9 D21 1 0.25953 0.24055 0.23811 0.23295 0.23217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-6.46315310D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.27520 0.33451 -0.56250 -0.03561 -0.01160 Iteration 1 RMS(Cart)= 0.00660381 RMS(Int)= 0.00001243 Iteration 2 RMS(Cart)= 0.00001725 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 -0.00001 2.75558 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81087 0.00000 0.00003 -0.00002 0.00001 2.81088 R7 2.53902 -0.00001 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 -0.00001 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 -0.00001 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05732 0.00000 0.00001 0.00000 0.00000 2.05733 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00001 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00001 0.00000 0.00000 2.10622 A2 2.12943 0.00000 0.00001 -0.00001 0.00000 2.12943 A3 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04754 A4 2.13217 0.00000 0.00004 0.00000 0.00002 2.13219 A5 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A6 2.03051 0.00000 -0.00003 0.00001 -0.00002 2.03050 A7 2.04472 0.00000 0.00006 0.00000 0.00003 2.04475 A8 2.09614 0.00001 -0.00003 0.00000 -0.00002 2.09612 A9 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A10 2.04472 0.00000 0.00006 0.00001 0.00003 2.04475 A11 2.14233 -0.00001 -0.00003 0.00000 -0.00001 2.14232 A12 2.09614 0.00001 -0.00003 -0.00001 -0.00002 2.09612 A13 2.13216 0.00000 0.00004 0.00000 0.00002 2.13219 A14 2.03051 0.00000 -0.00003 0.00001 -0.00001 2.03050 A15 2.12051 0.00000 0.00000 -0.00001 -0.00001 2.12050 A16 2.10622 0.00000 0.00002 -0.00001 0.00001 2.10623 A17 2.04754 0.00000 -0.00002 0.00001 -0.00001 2.04753 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 0.00000 0.00001 2.15343 A20 2.15867 0.00000 0.00002 -0.00001 0.00001 2.15867 A21 1.97109 0.00000 -0.00003 0.00001 -0.00001 1.97108 A22 2.15866 0.00000 -0.00001 0.00001 -0.00001 2.15865 A23 2.15342 0.00000 -0.00002 0.00001 -0.00001 2.15341 A24 1.97110 0.00000 0.00003 -0.00002 0.00002 1.97112 D1 0.00099 0.00000 -0.00053 0.00003 -0.00050 0.00049 D2 3.14129 0.00000 0.00001 0.00004 0.00005 3.14135 D3 -3.14047 0.00000 -0.00058 0.00005 -0.00053 -3.14100 D4 -0.00017 0.00000 -0.00005 0.00006 0.00002 -0.00015 D5 0.00601 0.00000 -0.00255 -0.00014 -0.00269 0.00332 D6 -3.13573 0.00000 -0.00245 -0.00016 -0.00260 -3.13834 D7 -3.13571 0.00000 -0.00250 -0.00016 -0.00266 -3.13837 D8 0.00573 0.00000 -0.00239 -0.00018 -0.00257 0.00316 D9 -0.01414 0.00000 0.00613 0.00030 0.00642 -0.00772 D10 3.12580 0.00000 0.00687 0.00032 0.00719 3.13299 D11 3.12868 0.00000 0.00562 0.00028 0.00590 3.13458 D12 -0.01456 0.00000 0.00635 0.00031 0.00666 -0.00790 D13 0.02003 0.00000 -0.00855 -0.00050 -0.00905 0.01099 D14 -3.11983 0.00000 -0.00926 -0.00057 -0.00982 -3.12965 D15 -3.11986 0.00000 -0.00931 -0.00053 -0.00983 -3.12970 D16 0.02346 0.00000 -0.01001 -0.00060 -0.01061 0.01285 D17 0.00189 0.00000 -0.00084 -0.00004 -0.00088 0.00101 D18 -3.13918 0.00000 -0.00104 -0.00006 -0.00110 -3.14028 D19 -3.14145 0.00000 -0.00006 -0.00001 -0.00007 -3.14152 D20 0.00067 0.00000 -0.00026 -0.00003 -0.00030 0.00038 D21 -0.01424 0.00000 0.00599 0.00041 0.00641 -0.00784 D22 3.12864 0.00000 0.00543 0.00037 0.00580 3.13444 D23 3.12567 0.00000 0.00668 0.00048 0.00716 3.13283 D24 -0.01463 0.00000 0.00611 0.00044 0.00655 -0.00808 D25 0.00066 0.00000 -0.00034 0.00002 -0.00032 0.00034 D26 -3.14150 0.00000 -0.00008 0.00002 -0.00005 -3.14156 D27 -3.13915 0.00000 -0.00107 -0.00006 -0.00112 -3.14027 D28 0.00187 0.00000 -0.00081 -0.00005 -0.00085 0.00101 D29 0.00110 0.00000 -0.00039 -0.00009 -0.00048 0.00062 D30 -3.14034 0.00000 -0.00049 -0.00007 -0.00057 -3.14091 D31 3.14133 0.00000 0.00021 -0.00005 0.00016 3.14149 D32 -0.00011 0.00000 0.00010 -0.00003 0.00007 -0.00003 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.018955 0.001800 NO RMS Displacement 0.006604 0.001200 NO Predicted change in Energy=-1.778440D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584613 -1.208152 -0.242415 2 6 0 -1.492170 -1.362452 0.529918 3 6 0 -0.657774 -0.221369 0.945444 4 6 0 -1.064427 1.126938 0.466676 5 6 0 -2.274634 1.206723 -0.369976 6 6 0 -2.988547 0.114732 -0.704072 7 1 0 0.722504 -1.395467 2.078136 8 1 0 -3.199634 -2.053089 -0.547490 9 1 0 -1.178256 -2.344912 0.882627 10 6 0 0.418047 -0.421868 1.724961 11 6 0 -0.377811 2.242251 0.766474 12 1 0 -2.564358 2.201794 -0.707709 13 1 0 -3.882068 0.176597 -1.322974 14 1 0 0.515883 2.250615 1.372727 15 1 0 -0.663554 3.225546 0.424717 16 1 0 1.068085 0.371054 2.064129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006284 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008959 8 1 0 2.816150 -1.228643 0.008682 9 1 0 0.675023 -2.506111 0.012258 10 6 0 -1.750441 -1.470489 -0.008227 11 6 0 -1.750449 1.470488 0.008263 12 1 0 0.675019 2.506111 -0.012458 13 1 0 2.816144 1.228651 -0.008563 14 1 0 -2.740264 1.038601 0.014668 15 1 0 -1.762424 2.549920 0.009031 16 1 0 -2.740269 -1.038622 -0.014605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179382 2.3558093 1.3601287 Standard basis: VSTO-6G (5D, 7F) There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671570941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904874958E-01 A.U. after 10 cycles NFock= 9 Conv=0.35D-08 -V/T= 1.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000996 0.000002164 0.000000441 2 6 -0.000002698 -0.000004124 0.000000213 3 6 0.000003729 -0.000000919 0.000002856 4 6 0.000002285 0.000004774 0.000000502 5 6 -0.000002838 0.000000321 -0.000001639 6 6 -0.000000535 -0.000000557 -0.000001221 7 1 -0.000000996 -0.000000292 -0.000000744 8 1 -0.000000222 -0.000000261 0.000000952 9 1 0.000000418 0.000000378 -0.000001877 10 6 0.000000533 0.000003100 0.000000284 11 6 -0.000001647 -0.000006359 0.000000523 12 1 0.000000505 -0.000000479 -0.000001093 13 1 0.000000760 0.000000259 0.000001015 14 1 0.000000564 0.000001025 -0.000000232 15 1 0.000000502 0.000000789 0.000000905 16 1 -0.000001357 0.000000180 -0.000000886 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001845 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003803 RMS 0.000001251 Search for a local minimum. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.88D-08 DEPred=-1.78D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 2.76D-02 DXMaxT set to 3.65D-01 ITU= 0 0 0 0 0 1 1 0 0 0 1 1 1 0 Eigenvalues --- 0.00002 0.01186 0.01659 0.01808 0.02035 Eigenvalues --- 0.02087 0.02210 0.02320 0.02532 0.02661 Eigenvalues --- 0.02826 0.03488 0.03905 0.14815 0.15598 Eigenvalues --- 0.16000 0.16000 0.16002 0.16010 0.16025 Eigenvalues --- 0.16067 0.19530 0.22070 0.22919 0.24408 Eigenvalues --- 0.25004 0.33371 0.34153 0.34535 0.34769 Eigenvalues --- 0.34808 0.34976 0.35251 0.35676 0.35883 Eigenvalues --- 0.35972 0.36048 0.36535 0.53145 0.55128 Eigenvalues --- 0.56158 0.56584 Eigenvalue 1 is 1.69D-05 Eigenvector: D16 D15 D14 D13 D10 1 -0.38424 -0.35670 -0.35577 -0.32823 0.26104 D23 D12 D24 D9 D21 1 0.25854 0.23999 0.23813 0.23336 0.23177 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-2.41805088D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.89977 -0.53597 -0.47676 0.06714 0.04581 Iteration 1 RMS(Cart)= 0.00666195 RMS(Int)= 0.00001058 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000380 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000380 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 -0.00001 0.00000 0.00000 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00001 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00001 0.00000 0.00000 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 -0.00001 0.00001 0.00000 2.78435 R9 2.53902 0.00000 0.00001 -0.00001 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 -0.00001 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00002 -0.00001 0.00000 2.13219 A5 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A6 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A7 2.04475 0.00000 0.00003 0.00000 0.00001 2.04476 A8 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09611 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00003 0.00000 0.00002 2.04476 A11 2.14232 0.00000 -0.00001 -0.00001 -0.00001 2.14231 A12 2.09612 0.00000 -0.00002 0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00002 0.00000 0.00001 2.13219 A14 2.03050 0.00000 -0.00001 0.00001 0.00000 2.03050 A15 2.12050 0.00000 -0.00001 0.00000 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 -0.00001 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00001 -0.00001 0.00000 2.15343 A20 2.15867 0.00000 0.00001 -0.00001 0.00000 2.15867 A21 1.97108 0.00000 -0.00002 0.00002 0.00000 1.97108 A22 2.15865 0.00000 -0.00001 0.00001 0.00000 2.15866 A23 2.15341 0.00000 -0.00001 0.00001 0.00000 2.15341 A24 1.97112 0.00000 0.00001 -0.00002 -0.00001 1.97111 D1 0.00049 0.00000 -0.00049 0.00004 -0.00045 0.00004 D2 3.14135 0.00000 0.00011 0.00006 0.00017 3.14151 D3 -3.14100 0.00000 -0.00056 0.00002 -0.00054 -3.14154 D4 -0.00015 0.00000 0.00004 0.00004 0.00008 -0.00007 D5 0.00332 0.00000 -0.00268 -0.00007 -0.00274 0.00057 D6 -3.13834 0.00000 -0.00261 -0.00007 -0.00268 -3.14101 D7 -3.13837 0.00000 -0.00261 -0.00005 -0.00266 -3.14103 D8 0.00316 0.00000 -0.00254 -0.00005 -0.00260 0.00057 D9 -0.00772 0.00000 0.00639 0.00006 0.00645 -0.00127 D10 3.13299 0.00000 0.00714 0.00007 0.00721 3.14020 D11 3.13458 0.00000 0.00582 0.00004 0.00586 3.14044 D12 -0.00790 0.00000 0.00657 0.00004 0.00662 -0.00128 D13 0.01099 0.00000 -0.00901 -0.00012 -0.00913 0.00186 D14 -3.12965 0.00000 -0.00979 -0.00013 -0.00992 -3.13957 D15 -3.12970 0.00000 -0.00978 -0.00013 -0.00991 -3.13961 D16 0.01285 0.00000 -0.01056 -0.00014 -0.01070 0.00215 D17 0.00101 0.00000 -0.00085 0.00000 -0.00085 0.00016 D18 -3.14028 0.00000 -0.00110 -0.00001 -0.00111 -3.14139 D19 -3.14152 0.00000 -0.00006 0.00001 -0.00005 -3.14156 D20 0.00038 0.00000 -0.00031 0.00000 -0.00031 0.00007 D21 -0.00784 0.00000 0.00639 0.00009 0.00649 -0.00135 D22 3.13444 0.00000 0.00582 0.00010 0.00592 3.14036 D23 3.13283 0.00000 0.00715 0.00010 0.00725 3.14008 D24 -0.00808 0.00000 0.00658 0.00010 0.00668 -0.00140 D25 0.00034 0.00000 -0.00030 0.00002 -0.00028 0.00006 D26 -3.14156 0.00000 -0.00005 0.00003 -0.00003 -3.14158 D27 -3.14027 0.00000 -0.00110 0.00001 -0.00109 -3.14136 D28 0.00101 0.00000 -0.00085 0.00002 -0.00083 0.00018 D29 0.00062 0.00000 -0.00049 0.00000 -0.00049 0.00013 D30 -3.14091 0.00000 -0.00056 0.00000 -0.00056 -3.14147 D31 3.14149 0.00000 0.00011 0.00000 0.00010 -3.14159 D32 -0.00003 0.00000 0.00004 0.00000 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.019047 0.001800 NO RMS Displacement 0.006662 0.001200 NO Predicted change in Energy=-6.018847D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9858 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8134 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1812 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4423 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5072 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5981 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4524 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6296 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3159 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3184 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.7361 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9248 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4492 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.59 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4978 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.463 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) -180.0057 -DE/DX = 0.0 ! ! D32 D(12,5,6,13) -0.0019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584613 -1.208152 -0.242415 2 6 0 -1.492170 -1.362452 0.529918 3 6 0 -0.657774 -0.221369 0.945444 4 6 0 -1.064427 1.126938 0.466676 5 6 0 -2.274634 1.206723 -0.369976 6 6 0 -2.988547 0.114732 -0.704072 7 1 0 0.722504 -1.395467 2.078136 8 1 0 -3.199634 -2.053089 -0.547490 9 1 0 -1.178256 -2.344912 0.882627 10 6 0 0.418047 -0.421868 1.724961 11 6 0 -0.377811 2.242251 0.766474 12 1 0 -2.564358 2.201794 -0.707709 13 1 0 -3.882068 0.176597 -1.322974 14 1 0 0.515883 2.250615 1.372727 15 1 0 -0.663554 3.225546 0.424717 16 1 0 1.068085 0.371054 2.064129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006284 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008959 8 1 0 2.816150 -1.228643 0.008682 9 1 0 0.675023 -2.506111 0.012258 10 6 0 -1.750441 -1.470489 -0.008227 11 6 0 -1.750449 1.470488 0.008263 12 1 0 0.675019 2.506111 -0.012458 13 1 0 2.816144 1.228651 -0.008563 14 1 0 -2.740264 1.038601 0.014668 15 1 0 -1.762424 2.549920 0.009031 16 1 0 -2.740269 -1.038622 -0.014605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179382 2.3558093 1.3601287 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 2 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 3 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 4 1PZ -0.00041 -0.00038 -0.00039 0.00102 -0.00056 5 2 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 6 1PX -0.00345 0.17979 0.03911 0.19295 0.15747 7 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 8 1PZ -0.00069 0.00006 0.00041 0.00054 0.00012 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX 0.05118 0.18269 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00007 0.00063 0.00023 0.00144 -0.00115 13 4 C 1S 0.39200 -0.30081 0.30430 0.14477 -0.16612 14 1PX 0.05118 0.18269 0.00277 -0.16519 -0.24532 15 1PY -0.04423 0.01645 0.20405 0.09606 0.06975 16 1PZ -0.00007 -0.00064 0.00023 0.00145 0.00116 17 5 C 1S 0.35014 0.13723 0.37811 -0.28294 -0.21153 18 1PX -0.00345 0.17979 -0.03911 -0.19294 0.15747 19 1PY -0.11790 -0.05533 -0.00093 0.01404 0.01200 20 1PZ 0.00070 -0.00006 0.00041 0.00054 -0.00011 21 6 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02839 -0.08439 0.07219 0.19075 23 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 24 1PZ 0.00040 0.00037 -0.00040 0.00103 0.00057 25 7 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 26 8 H 1S 0.09871 0.14315 -0.06984 0.14222 0.19345 27 9 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 28 10 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 29 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 30 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 31 1PZ 0.00057 -0.00065 -0.00067 -0.00010 -0.00050 32 11 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 33 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 34 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 35 1PZ -0.00057 0.00065 -0.00067 -0.00010 0.00051 36 12 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 37 13 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 38 14 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19990 39 15 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 40 16 H 1S 0.06830 -0.14964 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09115 -0.23902 0.02955 0.02954 -0.18601 2 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14403 3 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 4 1PZ 0.00093 -0.00104 0.00106 -0.00187 -0.00027 5 2 C 1S 0.27468 0.14275 0.00850 -0.07179 0.17402 6 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 7 1PY -0.20850 -0.01813 -0.28320 0.09942 -0.21996 8 1PZ 0.00086 -0.00032 0.00126 -0.00176 0.00208 9 3 C 1S -0.22572 0.19670 0.09984 0.02534 -0.21253 10 1PX 0.03482 0.16370 -0.13657 0.17010 0.14838 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08051 12 1PZ 0.00006 0.00181 -0.00001 0.00010 0.00260 13 4 C 1S -0.22572 -0.19670 0.09983 0.02534 0.21254 14 1PX 0.03482 -0.16371 -0.13656 0.17010 -0.14838 15 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 16 1PZ -0.00006 0.00182 0.00001 -0.00009 0.00262 17 5 C 1S 0.27468 -0.14275 0.00851 -0.07179 -0.17402 18 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02425 19 1PY 0.20850 -0.01812 0.28321 -0.09942 -0.21994 20 1PZ -0.00087 -0.00030 -0.00129 0.00177 0.00212 21 6 C 1S -0.09115 0.23902 0.02954 0.02954 0.18601 22 1PX -0.10723 0.08585 0.35386 0.11232 0.14406 23 1PY 0.20439 0.14436 0.13956 -0.30648 0.08102 24 1PZ -0.00095 -0.00104 -0.00104 0.00190 -0.00025 25 7 H 1S 0.18708 -0.16678 -0.10406 0.19946 0.19282 26 8 H 1S -0.04313 -0.19636 0.26436 -0.01024 -0.20804 27 9 H 1S 0.25025 0.07867 0.18662 -0.09021 0.24463 28 10 C 1S 0.17155 -0.25637 -0.08905 0.03319 0.03288 29 1PX -0.05834 0.21607 0.26022 0.18568 -0.26358 30 1PY -0.17951 0.06771 0.09442 -0.29039 -0.24924 31 1PZ -0.00045 0.00185 0.00207 0.00054 -0.00115 32 11 C 1S 0.17155 0.25638 -0.08906 0.03319 -0.03289 33 1PX -0.05833 -0.21607 0.26020 0.18568 0.26360 34 1PY 0.17950 0.06771 -0.09440 0.29040 -0.24924 35 1PZ 0.00046 0.00186 -0.00209 -0.00054 -0.00117 36 12 H 1S 0.25025 -0.07866 0.18663 -0.09021 -0.24462 37 13 H 1S -0.04314 0.19637 0.26434 -0.01024 0.20806 38 14 H 1S 0.07727 0.21247 -0.18368 -0.17963 -0.11031 39 15 H 1S 0.18708 0.16678 -0.10405 0.19946 -0.19282 40 16 H 1S 0.07727 -0.21247 -0.18368 -0.17962 0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 1 1 C 1S 0.02978 0.05117 -0.06320 -0.00005 0.01585 2 1PX -0.30936 -0.28029 -0.13706 -0.00121 0.01294 3 1PY 0.02598 0.07378 0.01603 0.00189 0.39485 4 1PZ -0.00205 -0.00102 -0.00524 0.35643 -0.00207 5 2 C 1S 0.06601 -0.02590 0.07047 0.00080 0.07025 6 1PX 0.03297 0.20802 0.10470 -0.00103 -0.19899 7 1PY 0.45474 0.05472 -0.10568 0.00291 -0.16509 8 1PZ -0.00359 -0.00075 -0.00442 0.36462 0.00085 9 3 C 1S 0.04423 -0.05556 0.00970 0.00156 -0.06539 10 1PX 0.17412 -0.31506 -0.15112 -0.00240 0.01676 11 1PY 0.01939 -0.23687 0.04276 0.00039 -0.17647 12 1PZ -0.00049 -0.00182 -0.00835 0.41179 0.00091 13 4 C 1S -0.04423 -0.05556 -0.00969 -0.00150 -0.06538 14 1PX -0.17412 -0.31505 0.15113 0.00245 0.01678 15 1PY 0.01938 0.23687 0.04272 0.00023 0.17647 16 1PZ -0.00050 0.00189 -0.00835 0.41179 -0.00051 17 5 C 1S -0.06601 -0.02591 -0.07048 -0.00086 0.07025 18 1PX -0.03297 0.20801 -0.10469 0.00118 -0.19901 19 1PY 0.45475 -0.05472 -0.10569 0.00277 0.16508 20 1PZ -0.00365 0.00081 -0.00440 0.36462 -0.00052 21 6 C 1S -0.02978 0.05117 0.06320 0.00002 0.01585 22 1PX 0.30937 -0.28027 0.13707 0.00121 0.01296 23 1PY 0.02598 -0.07378 0.01607 0.00234 -0.39485 24 1PZ -0.00204 0.00103 -0.00522 0.35643 0.00243 25 7 H 1S 0.02594 -0.08296 -0.30742 -0.00553 -0.23308 26 8 H 1S -0.19272 -0.18436 -0.13432 -0.00040 -0.12225 27 9 H 1S -0.29601 -0.06035 0.10471 -0.00046 0.16439 28 10 C 1S 0.02312 0.02342 0.03962 0.00115 -0.02881 29 1PX -0.14705 0.33691 -0.17538 -0.00665 -0.13745 30 1PY -0.02947 0.12032 0.45630 0.00811 0.29350 31 1PZ -0.00198 0.00240 -0.00572 0.26501 0.00004 32 11 C 1S -0.02313 0.02341 -0.03962 -0.00113 -0.02881 33 1PX 0.14704 0.33692 0.17537 0.00676 -0.13743 34 1PY -0.02947 -0.12029 0.45633 0.00837 -0.29346 35 1PZ -0.00200 -0.00239 -0.00570 0.26501 0.00022 36 12 H 1S 0.29602 -0.06035 -0.10471 0.00028 0.16438 37 13 H 1S 0.19272 -0.18434 0.13433 0.00056 -0.12224 38 14 H 1S -0.09669 -0.18693 -0.24675 -0.00594 0.18450 39 15 H 1S -0.02594 -0.08295 0.30744 0.00574 -0.23305 40 16 H 1S 0.09670 -0.18692 0.24675 0.00579 0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02577 -0.01980 -0.00021 0.00008 -0.00005 2 1PX -0.29238 0.06095 -0.00009 -0.00021 -0.00029 3 1PY -0.00806 -0.28095 0.00277 -0.00101 0.00209 4 1PZ 0.00300 -0.00051 0.44472 0.26141 0.32263 5 2 C 1S -0.02341 0.02986 0.00051 0.00037 -0.00015 6 1PX 0.34207 -0.11532 -0.00145 -0.00212 -0.00053 7 1PY -0.04997 0.29123 0.00148 0.00554 0.00155 8 1PZ 0.00395 -0.00590 0.22551 0.43017 0.36637 9 3 C 1S -0.06392 -0.02316 0.00004 -0.00035 -0.00026 10 1PX -0.29205 0.12198 0.00296 -0.00084 0.00096 11 1PY 0.01289 -0.37173 0.00025 -0.00403 -0.00035 12 1PZ 0.00042 -0.00317 -0.36024 0.34965 -0.23239 13 4 C 1S 0.06393 -0.02316 -0.00004 -0.00033 -0.00025 14 1PX 0.29205 0.12198 -0.00299 -0.00085 0.00097 15 1PY 0.01289 0.37173 0.00020 0.00404 0.00035 16 1PZ 0.00039 0.00307 -0.36020 -0.34970 0.23239 17 5 C 1S 0.02341 0.02986 -0.00051 0.00036 -0.00015 18 1PX -0.34207 -0.11532 0.00146 -0.00210 -0.00052 19 1PY -0.04997 -0.29122 0.00154 -0.00561 -0.00160 20 1PZ 0.00394 0.00592 0.22557 -0.43014 -0.36637 21 6 C 1S 0.02577 -0.01980 0.00022 0.00009 -0.00005 22 1PX 0.29238 0.06095 0.00003 -0.00020 -0.00025 23 1PY -0.00805 0.28095 0.00275 0.00100 -0.00210 24 1PZ 0.00303 0.00051 0.44475 -0.26136 -0.32263 25 7 H 1S 0.07534 -0.16740 0.00059 -0.00097 -0.00025 26 8 H 1S -0.23253 0.14931 0.00029 0.00133 0.00008 27 9 H 1S 0.02508 -0.24150 0.00018 -0.00267 0.00038 28 10 C 1S 0.03692 0.02482 -0.00045 0.00026 0.00047 29 1PX 0.30500 -0.02257 0.00218 -0.00202 0.00347 30 1PY -0.06927 0.20297 -0.00080 0.00084 0.00081 31 1PZ 0.00394 -0.00308 -0.34867 0.35255 -0.45569 32 11 C 1S -0.03692 0.02482 0.00045 0.00027 0.00047 33 1PX -0.30499 -0.02256 -0.00219 -0.00202 0.00350 34 1PY -0.06925 -0.20296 -0.00076 -0.00082 -0.00083 35 1PZ 0.00394 0.00299 -0.34863 -0.35260 0.45569 36 12 H 1S -0.02508 -0.24150 -0.00015 -0.00269 0.00037 37 13 H 1S 0.23254 0.14931 -0.00031 0.00133 0.00009 38 14 H 1S 0.21114 0.11552 0.00028 0.00051 -0.00005 39 15 H 1S -0.07533 -0.16740 -0.00057 -0.00096 -0.00024 40 16 H 1S -0.21115 0.11552 -0.00029 0.00052 -0.00005 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00012 -0.00013 0.00026 0.00052 0.08021 2 1PX -0.00038 0.00068 0.00045 -0.00135 0.02047 3 1PY 0.00207 -0.00113 -0.00287 0.00155 0.29188 4 1PZ 0.33204 -0.25486 -0.46466 0.33402 -0.00129 5 2 C 1S 0.00038 0.00054 0.00046 0.00048 0.06726 6 1PX 0.00032 -0.00160 -0.00094 -0.00108 -0.08139 7 1PY -0.00179 0.00283 0.00172 -0.00172 0.18337 8 1PZ -0.36676 0.42625 0.24814 -0.34502 -0.00212 9 3 C 1S -0.00029 0.00008 -0.00011 0.00018 0.11683 10 1PX 0.00143 0.00179 -0.00240 -0.00407 -0.11674 11 1PY -0.00018 0.00114 -0.00047 -0.00015 0.49727 12 1PZ -0.24649 -0.37379 0.35506 0.44466 0.00042 13 4 C 1S 0.00029 -0.00007 -0.00010 0.00020 -0.11683 14 1PX -0.00144 -0.00180 -0.00242 -0.00407 0.11673 15 1PY -0.00016 0.00114 0.00045 0.00018 0.49727 16 1PZ -0.24649 -0.37407 -0.35476 -0.44465 0.00045 17 5 C 1S -0.00038 -0.00054 0.00046 0.00048 -0.06726 18 1PX -0.00030 0.00158 -0.00093 -0.00108 0.08139 19 1PY -0.00183 0.00288 -0.00175 0.00178 0.18336 20 1PZ -0.36675 0.42606 -0.24847 0.34502 -0.00218 21 6 C 1S 0.00012 0.00014 0.00027 0.00051 -0.08022 22 1PX 0.00035 -0.00066 0.00041 -0.00133 -0.02047 23 1PY 0.00209 -0.00114 0.00287 -0.00152 0.29188 24 1PZ 0.33204 -0.25449 0.46486 -0.33402 -0.00126 25 7 H 1S -0.00008 0.00031 0.00008 0.00023 0.15361 26 8 H 1S -0.00002 0.00041 -0.00017 0.00046 0.07614 27 9 H 1S 0.00012 0.00039 -0.00062 -0.00066 0.19881 28 10 C 1S -0.00031 -0.00001 -0.00012 -0.00102 0.01468 29 1PX -0.00350 -0.00237 0.00178 0.00050 0.01445 30 1PY -0.00042 -0.00025 0.00002 -0.00051 0.10420 31 1PZ 0.44097 0.33705 -0.31055 -0.26767 -0.00030 32 11 C 1S 0.00032 0.00000 -0.00012 -0.00103 -0.01468 33 1PX 0.00353 0.00238 0.00179 0.00050 -0.01446 34 1PY -0.00044 -0.00026 -0.00004 0.00051 0.10419 35 1PZ 0.44097 0.33730 0.31028 0.26767 -0.00031 36 12 H 1S -0.00012 -0.00041 -0.00061 -0.00069 -0.19881 37 13 H 1S 0.00002 -0.00042 -0.00017 0.00045 -0.07614 38 14 H 1S -0.00008 0.00036 -0.00010 -0.00013 0.09178 39 15 H 1S 0.00008 -0.00031 0.00009 0.00023 -0.15360 40 16 H 1S 0.00007 -0.00035 -0.00009 -0.00014 -0.09179 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.00992 -0.18148 0.15367 -0.17693 -0.34071 2 1PX 0.12789 0.03523 0.12018 0.35714 0.15430 3 1PY 0.01623 -0.36605 0.37411 0.11152 0.03255 4 1PZ 0.00087 0.00225 -0.00212 0.00044 0.00003 5 2 C 1S -0.17193 -0.11848 -0.15499 0.27684 0.20993 6 1PX 0.39284 0.16417 0.36035 0.15760 0.21168 7 1PY -0.15109 -0.12358 -0.02857 0.28533 0.10619 8 1PZ 0.00063 0.00075 0.00115 -0.00194 -0.00037 9 3 C 1S 0.15667 0.38186 0.19689 -0.19124 -0.22525 10 1PX 0.40168 0.17094 0.25987 0.01505 0.23255 11 1PY -0.11702 0.27456 -0.14153 0.12323 0.07168 12 1PZ 0.00446 0.00070 0.00085 0.00121 0.00135 13 4 C 1S 0.15666 -0.38186 -0.19690 -0.19125 0.22534 14 1PX 0.40169 -0.17094 -0.25988 0.01505 -0.23263 15 1PY 0.11703 0.27456 -0.14154 -0.12324 0.07174 16 1PZ -0.00448 0.00069 0.00086 -0.00122 0.00137 17 5 C 1S -0.17193 0.11847 0.15499 0.27684 -0.20985 18 1PX 0.39284 -0.16417 -0.36035 0.15759 -0.21166 19 1PY 0.15110 -0.12357 -0.02857 -0.28533 0.10623 20 1PZ -0.00063 0.00076 0.00113 0.00198 -0.00039 21 6 C 1S 0.00991 0.18148 -0.15367 -0.17692 0.34076 22 1PX 0.12789 -0.03523 -0.12018 0.35714 -0.15419 23 1PY -0.01622 -0.36604 0.37411 -0.11153 0.03258 24 1PZ -0.00085 0.00224 -0.00214 -0.00041 0.00002 25 7 H 1S -0.05629 0.11026 -0.04014 0.09037 0.00849 26 8 H 1S -0.16745 -0.07648 -0.07826 -0.12999 0.15799 27 9 H 1S -0.00561 -0.03586 0.13242 0.06889 -0.06650 28 10 C 1S 0.05397 -0.06419 -0.03831 0.12451 0.16852 29 1PX 0.15190 -0.03533 0.01822 0.07721 0.26122 30 1PY 0.01332 0.01908 -0.05302 0.17327 0.14086 31 1PZ -0.00001 0.00003 0.00040 0.00021 0.00188 32 11 C 1S 0.05397 0.06419 0.03831 0.12451 -0.16856 33 1PX 0.15190 0.03533 -0.01821 0.07723 -0.26134 34 1PY -0.01332 0.01908 -0.05302 -0.17327 0.14093 35 1PZ 0.00001 0.00004 0.00039 -0.00021 0.00190 36 12 H 1S -0.00561 0.03586 -0.13242 0.06890 0.06641 37 13 H 1S -0.16746 0.07648 0.07826 -0.12999 -0.15813 38 14 H 1S 0.13984 -0.01123 -0.10520 -0.11192 -0.05393 39 15 H 1S -0.05629 -0.11025 0.04014 0.09037 -0.00852 40 16 H 1S 0.13984 0.01123 0.10520 -0.11194 0.05389 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12856 0.30601 -0.08777 -0.07232 -0.08814 2 1PX -0.24489 0.04468 0.07042 0.02751 -0.25972 3 1PY 0.06882 -0.11274 0.03340 0.06907 -0.10071 4 1PZ -0.00077 0.00074 -0.00016 -0.00030 0.00027 5 2 C 1S -0.18043 -0.12861 -0.09901 0.24158 -0.24901 6 1PX -0.04114 -0.18370 0.09765 -0.03295 -0.07292 7 1PY 0.10586 -0.07666 0.31522 -0.10420 0.15763 8 1PZ -0.00110 0.00001 -0.00138 0.00045 -0.00103 9 3 C 1S -0.19106 -0.19740 0.12515 -0.12199 -0.00951 10 1PX 0.19720 0.23358 -0.15778 -0.05909 0.04710 11 1PY 0.12611 0.12597 -0.10034 0.13762 0.04839 12 1PZ 0.00229 0.00100 -0.00085 -0.00045 0.00021 13 4 C 1S -0.19096 0.19742 0.12510 -0.12199 0.00952 14 1PX 0.19711 -0.23360 -0.15773 -0.05910 -0.04704 15 1PY -0.12608 0.12598 0.10034 -0.13757 0.04841 16 1PZ -0.00230 0.00101 0.00085 0.00045 0.00021 17 5 C 1S -0.18052 0.12860 -0.09899 0.24167 0.24891 18 1PX -0.04124 0.18373 0.09764 -0.03291 0.07288 19 1PY -0.10580 -0.07672 -0.31518 0.10426 0.15762 20 1PZ 0.00113 0.00002 0.00142 -0.00047 -0.00105 21 6 C 1S -0.12841 -0.30605 -0.08771 -0.07228 0.08823 22 1PX -0.24497 -0.04467 0.07047 0.02761 0.25971 23 1PY -0.06880 -0.11276 -0.03340 -0.06912 -0.10064 24 1PZ 0.00074 0.00075 0.00017 0.00031 0.00030 25 7 H 1S 0.05271 0.06949 -0.24821 -0.19837 -0.21123 26 8 H 1S 0.33590 -0.30948 0.01573 0.05911 0.21652 27 9 H 1S 0.24058 0.02318 0.35743 -0.26328 0.31069 28 10 C 1S 0.10847 0.09440 -0.08029 -0.02370 0.01531 29 1PX 0.26007 0.27726 -0.04071 0.30881 0.18285 30 1PY 0.15055 0.15905 -0.31130 -0.23121 -0.19490 31 1PZ 0.00136 0.00215 -0.00054 0.00191 0.00117 32 11 C 1S 0.10839 -0.09439 -0.08027 -0.02371 -0.01528 33 1PX 0.25997 -0.27728 -0.04070 0.30870 -0.18295 34 1PY -0.15049 0.15909 0.31121 0.23108 -0.19508 35 1PZ -0.00137 0.00217 0.00056 -0.00192 0.00117 36 12 H 1S 0.24061 -0.02312 0.35738 -0.26339 -0.31061 37 13 H 1S 0.33583 0.30950 0.01565 0.05903 -0.21660 38 14 H 1S 0.08088 -0.11752 0.14955 0.34651 -0.24109 39 15 H 1S 0.05271 -0.06954 -0.24814 -0.19824 0.21138 40 16 H 1S 0.08090 0.11752 0.14959 0.34665 0.24092 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S -0.24831 -0.05360 -0.06215 0.18689 0.04203 2 1PX -0.08769 0.35071 -0.11603 0.01891 -0.11731 3 1PY 0.19801 -0.18095 -0.07327 -0.14410 0.00905 4 1PZ -0.00127 0.00147 0.00025 0.00098 -0.00016 5 2 C 1S 0.11371 0.02153 -0.19938 -0.08225 -0.10520 6 1PX 0.19612 0.05009 0.02003 -0.17389 -0.01005 7 1PY -0.09218 0.33534 0.13873 -0.00876 -0.08481 8 1PZ 0.00081 -0.00175 -0.00059 -0.00059 0.00031 9 3 C 1S 0.09618 -0.03257 -0.08516 -0.14632 -0.00817 10 1PX 0.03172 -0.10862 0.09603 0.10369 0.20770 11 1PY -0.05702 -0.05356 -0.23318 0.14372 0.06726 12 1PZ 0.00039 -0.00031 0.00040 0.00100 0.00092 13 4 C 1S 0.09616 0.03258 0.08516 -0.14632 0.00818 14 1PX 0.03173 0.10862 -0.09604 0.10369 -0.20770 15 1PY 0.05701 -0.05356 -0.23318 -0.14374 0.06726 16 1PZ -0.00039 -0.00030 0.00040 -0.00101 0.00093 17 5 C 1S 0.11374 -0.02152 0.19940 -0.08225 0.10521 18 1PX 0.19612 -0.05009 -0.02002 -0.17389 0.01006 19 1PY 0.09221 0.33534 0.13873 0.00877 -0.08482 20 1PZ -0.00081 -0.00178 -0.00060 0.00058 0.00032 21 6 C 1S -0.24829 0.05360 0.06213 0.18689 -0.04204 22 1PX -0.08765 -0.35070 0.11604 0.01891 0.11731 23 1PY -0.19803 -0.18095 -0.07329 0.14409 0.00904 24 1PZ 0.00127 0.00145 0.00026 -0.00099 -0.00015 25 7 H 1S -0.21343 -0.13901 0.34772 -0.35648 -0.25177 26 8 H 1S 0.30495 -0.29382 0.09548 -0.18658 0.05403 27 9 H 1S -0.14635 0.27271 0.23715 0.05976 0.01441 28 10 C 1S 0.20600 0.06922 -0.08292 0.38041 0.39848 29 1PX -0.20733 -0.08771 -0.11242 0.02669 -0.15497 30 1PY -0.08684 -0.09535 0.33595 -0.10351 0.00293 31 1PZ -0.00143 -0.00081 -0.00055 0.00004 -0.00106 32 11 C 1S 0.20601 -0.06923 0.08288 0.38041 -0.39849 33 1PX -0.20733 0.08770 0.11246 0.02672 0.15497 34 1PY 0.08681 -0.09535 0.33597 0.10355 0.00295 35 1PZ 0.00144 -0.00082 -0.00055 -0.00004 -0.00107 36 12 H 1S -0.14640 -0.27272 -0.23717 0.05975 -0.01441 37 13 H 1S 0.30490 0.29381 -0.09546 -0.18658 -0.05403 38 14 H 1S -0.25521 0.09290 0.16858 -0.18007 0.41107 39 15 H 1S -0.21341 0.13901 -0.34771 -0.35652 0.25176 40 16 H 1S -0.25519 -0.09290 -0.16851 -0.18010 -0.41105 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10713 2 1PX 0.06421 1.04554 3 1PY -0.02561 -0.03475 0.99087 4 1PZ 0.00026 0.00024 -0.00006 0.99460 5 2 C 1S 0.31784 -0.44428 -0.24922 0.00083 1.11381 6 1PX 0.42658 -0.41865 -0.32257 -0.00049 -0.01215 7 1PY 0.27084 -0.32671 -0.07132 0.00522 -0.06503 8 1PZ -0.00075 -0.00050 0.00510 0.92191 0.00041 9 3 C 1S -0.00152 0.01880 0.00026 -0.00002 0.26918 10 1PX -0.00363 0.01950 0.00935 -0.00018 0.41743 11 1PY 0.00188 -0.01989 0.00597 -0.00020 -0.20854 12 1PZ -0.00006 0.00035 0.00010 0.00608 0.00218 13 4 C 1S -0.02467 0.01011 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1S 0.84179 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570941D+02 E-N=-3.231313351323D+02 KE=-2.480823687779D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086329 -1.081330 2 O -1.009415 -1.000125 3 O -0.986899 -0.982691 4 O -0.899554 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556580 10 O -0.589333 -0.589828 11 O -0.524621 -0.505932 12 O -0.520456 -0.476454 13 O -0.503346 -0.506247 14 O -0.489482 -0.472691 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395008 20 O -0.315703 -0.337597 21 V -0.025020 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098299 -0.215647 25 V 0.143747 -0.196676 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180378 30 V 0.200484 -0.188858 31 V 0.201359 -0.206630 32 V 0.214877 -0.188859 33 V 0.217909 -0.200722 34 V 0.220575 -0.217473 35 V 0.222265 -0.214186 36 V 0.225201 -0.215822 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221349 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823687779D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FOpt|RPM6|ZDO|C8H8|NA2615|16-Dec-2017|0 ||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop =full gfprint||Title Card Required||0,1|C,-2.5846129661,-1.2081522921, -0.2424147334|C,-1.492169963,-1.362452121,0.5299175197|C,-0.6577738898 ,-0.2213687932,0.9454439666|C,-1.0644273472,1.1269375291,0.4666759124| C,-2.2746335547,1.2067228783,-0.3699761685|C,-2.9885472319,0.114732354 3,-0.7040722578|H,0.7225039388,-1.3954666789,2.0781356176|H,-3.1996336 406,-2.0530887947,-0.5474899729|H,-1.1782556577,-2.3449115373,0.882626 7453|C,0.4180474751,-0.4218681887,1.7249613362|C,-0.3778106402,2.24225 08583,0.7664735351|H,-2.5643575415,2.2017938146,-0.7077085044|H,-3.882 0679729,0.1765968018,-1.3229741556|H,0.5158832032,2.2506149466,1.37272 73421|H,-0.6635540083,3.2255462662,0.4247167542|H,1.0680847968,0.37105 39566,2.0641290635||Version=EM64W-G09RevD.01|State=1-A|HF=0.0872905|RM SD=3.530e-009|RMSF=1.845e-006|Dipole=-0.0757334,-0.0393169,-0.0463767| PG=C01 [X(C8H8)]||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:33:13 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.5846129661,-1.2081522921,-0.2424147334 C,0,-1.492169963,-1.362452121,0.5299175197 C,0,-0.6577738898,-0.2213687932,0.9454439666 C,0,-1.0644273472,1.1269375291,0.4666759124 C,0,-2.2746335547,1.2067228783,-0.3699761685 C,0,-2.9885472319,0.1147323543,-0.7040722578 H,0,0.7225039388,-1.3954666789,2.0781356176 H,0,-3.1996336406,-2.0530887947,-0.5474899729 H,0,-1.1782556577,-2.3449115373,0.8826267453 C,0,0.4180474751,-0.4218681887,1.7249613362 C,0,-0.3778106402,2.2422508583,0.7664735351 H,0,-2.5643575415,2.2017938146,-0.7077085044 H,0,-3.8820679729,0.1765968018,-1.3229741556 H,0,0.5158832032,2.2506149466,1.3727273421 H,0,-0.6635540083,3.2255462662,0.4247167542 H,0,1.0680847968,0.3710539566,2.0641290635 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4582 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0887 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4734 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.09 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4875 calculate D2E/DX2 analytically ! ! R7 R(3,10) 1.3436 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4734 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.3436 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3468 calculate D2E/DX2 analytically ! ! R11 R(5,12) 1.09 calculate D2E/DX2 analytically ! ! R12 R(6,13) 1.0887 calculate D2E/DX2 analytically ! ! R13 R(7,10) 1.0795 calculate D2E/DX2 analytically ! ! R14 R(10,16) 1.08 calculate D2E/DX2 analytically ! ! R15 R(11,14) 1.08 calculate D2E/DX2 analytically ! ! R16 R(11,15) 1.0795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.6775 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.0073 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 117.3152 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 122.1655 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 121.4957 calculate D2E/DX2 analytically ! ! A6 A(3,2,9) 116.3388 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 117.1556 calculate D2E/DX2 analytically ! ! A8 A(2,3,10) 120.0987 calculate D2E/DX2 analytically ! ! A9 A(4,3,10) 122.7458 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 117.1553 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 122.7459 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 120.0987 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 122.1653 calculate D2E/DX2 analytically ! ! A14 A(4,5,12) 116.339 calculate D2E/DX2 analytically ! ! A15 A(6,5,12) 121.4957 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 120.678 calculate D2E/DX2 analytically ! ! A17 A(1,6,13) 117.3151 calculate D2E/DX2 analytically ! ! A18 A(5,6,13) 122.0069 calculate D2E/DX2 analytically ! ! A19 A(3,10,7) 123.3825 calculate D2E/DX2 analytically ! ! A20 A(3,10,16) 123.6829 calculate D2E/DX2 analytically ! ! A21 A(7,10,16) 112.9346 calculate D2E/DX2 analytically ! ! A22 A(4,11,14) 123.6818 calculate D2E/DX2 analytically ! ! A23 A(4,11,15) 123.3814 calculate D2E/DX2 analytically ! ! A24 A(14,11,15) 112.9368 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0283 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.9858 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -179.966 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,9) -0.0085 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.1901 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,13) -179.8134 calculate D2E/DX2 analytically ! ! D7 D(8,1,6,5) -179.8152 calculate D2E/DX2 analytically ! ! D8 D(8,1,6,13) 0.1812 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -0.4423 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,10) 179.5072 calculate D2E/DX2 analytically ! ! D11 D(9,2,3,4) 179.5981 calculate D2E/DX2 analytically ! ! D12 D(9,2,3,10) -0.4524 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6296 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) -179.3159 calculate D2E/DX2 analytically ! ! D15 D(10,3,4,5) -179.3184 calculate D2E/DX2 analytically ! ! D16 D(10,3,4,11) 0.7361 calculate D2E/DX2 analytically ! ! D17 D(2,3,10,7) 0.0579 calculate D2E/DX2 analytically ! ! D18 D(2,3,10,16) -179.9248 calculate D2E/DX2 analytically ! ! D19 D(4,3,10,7) -179.9956 calculate D2E/DX2 analytically ! ! D20 D(4,3,10,16) 0.0217 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) -0.4492 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,12) 179.59 calculate D2E/DX2 analytically ! ! D23 D(11,4,5,6) 179.4978 calculate D2E/DX2 analytically ! ! D24 D(11,4,5,12) -0.463 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,14) 0.0195 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,15) -179.9979 calculate D2E/DX2 analytically ! ! D27 D(5,4,11,14) -179.9244 calculate D2E/DX2 analytically ! ! D28 D(5,4,11,15) 0.0581 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,1) 0.0355 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,13) -179.9608 calculate D2E/DX2 analytically ! ! D31 D(12,5,6,1) 179.9943 calculate D2E/DX2 analytically ! ! D32 D(12,5,6,13) -0.0019 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584613 -1.208152 -0.242415 2 6 0 -1.492170 -1.362452 0.529918 3 6 0 -0.657774 -0.221369 0.945444 4 6 0 -1.064427 1.126938 0.466676 5 6 0 -2.274634 1.206723 -0.369976 6 6 0 -2.988547 0.114732 -0.704072 7 1 0 0.722504 -1.395467 2.078136 8 1 0 -3.199634 -2.053089 -0.547490 9 1 0 -1.178256 -2.344912 0.882627 10 6 0 0.418047 -0.421868 1.724961 11 6 0 -0.377811 2.242251 0.766474 12 1 0 -2.564358 2.201794 -0.707709 13 1 0 -3.882068 0.176597 -1.322974 14 1 0 0.515883 2.250615 1.372727 15 1 0 -0.663554 3.225546 0.424717 16 1 0 1.068085 0.371054 2.064129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346751 0.000000 3 C 2.469303 1.473414 0.000000 4 C 2.875138 2.526663 1.487453 0.000000 5 C 2.438028 2.832440 2.526660 1.473415 0.000000 6 C 1.458189 2.438022 2.875130 2.469301 1.346750 7 H 4.044387 2.702379 2.136975 3.486036 4.663419 8 H 1.088687 2.133827 3.470605 3.962349 3.393156 9 H 2.129737 1.090033 2.187300 3.498529 3.922393 10 C 3.674885 2.441671 1.343592 2.485923 3.780424 11 C 4.218188 3.780428 2.485927 1.343594 2.441674 12 H 3.441604 3.922391 3.498527 2.187301 1.090032 13 H 2.183696 3.393154 3.962344 3.470604 2.133825 14 H 4.917808 4.218632 2.769611 2.140318 3.451624 15 H 4.877829 4.663411 3.486031 2.136965 2.702362 16 H 4.599591 3.451630 2.140329 2.769625 4.218646 6 7 8 9 10 6 C 0.000000 7 H 4.877836 0.000000 8 H 2.183695 4.765453 0.000000 9 H 3.441601 2.437945 2.493264 0.000000 10 C 4.218179 1.079500 4.573022 2.637386 0.000000 11 C 3.674886 4.020465 5.304633 4.657925 2.941024 12 H 2.129736 5.612902 4.305029 5.012282 4.657921 13 H 1.088690 5.936414 2.457354 4.305030 5.304627 14 H 4.599579 3.719436 6.001180 4.922313 2.697370 15 H 4.044369 5.099874 5.936402 5.612896 4.020464 16 H 4.917815 1.800060 5.559716 3.717319 1.079958 11 12 13 14 15 11 C 0.000000 12 H 2.637392 0.000000 13 H 4.573023 2.493258 0.000000 14 H 1.079955 3.717322 5.559706 0.000000 15 H 1.079498 2.437932 4.765433 1.800080 0.000000 16 H 2.697388 4.922330 6.001191 2.077429 3.719459 16 16 H 0.000000 Stoichiometry C8H8 Framework group C1[X(C8H8)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.848856 -0.729081 0.004235 2 6 0 0.690584 -1.416205 0.006222 3 6 0 -0.620399 -0.743726 -0.000517 4 6 0 -0.620403 0.743726 0.000481 5 6 0 0.690579 1.416208 -0.006284 6 6 0 1.848850 0.729083 -0.004182 7 1 0 -1.762436 -2.549922 -0.008959 8 1 0 2.816150 -1.228643 0.008682 9 1 0 0.675023 -2.506111 0.012258 10 6 0 -1.750441 -1.470489 -0.008227 11 6 0 -1.750449 1.470488 0.008263 12 1 0 0.675019 2.506111 -0.012458 13 1 0 2.816144 1.228651 -0.008563 14 1 0 -2.740264 1.038601 0.014668 15 1 0 -1.762424 2.549920 0.009031 16 1 0 -2.740269 -1.038622 -0.014605 --------------------------------------------------------------------- Rotational constants (GHZ): 3.2179382 2.3558093 1.3601287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.493831339692 -1.377764349555 0.008003560422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.305014143466 -2.676239830557 0.011758689033 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -1.172384932473 -1.405438670891 -0.000976412627 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -1.172392413577 1.405439118988 0.000908286037 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 1.305005187496 2.676244464021 -0.011874759392 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 3.493820035884 1.377767074441 -0.007902969412 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -3.330520853996 -4.818654890989 -0.016929792806 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 5.321752441123 -2.321797866051 0.016405761173 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 1.275608360872 -4.735862673713 0.023163965261 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 -3.307854544629 -2.778822293531 -0.015547642467 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 -3.307868305833 2.778819334617 0.015614006959 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.275601007292 4.735863082214 -0.023542219776 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 5.321741441347 2.321814450035 -0.016180898992 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 -5.178348575926 1.962670905589 0.027719248696 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 39 - 39 -3.330499014812 4.818649649990 0.017066767328 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 40 - 40 -5.178357866059 -1.962711742272 -0.027599382203 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 40 symmetry adapted cartesian basis functions of A symmetry. There are 40 symmetry adapted basis functions of A symmetry. 40 basis functions, 240 primitive gaussians, 40 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 186.6671570941 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 40 RedAO= F EigKep= 0.00D+00 NBF= 40 NBsUse= 40 1.00D-04 EigRej= 0.00D+00 NBFU= 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\na2615\Transition states lab\XYLENE_MIN_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=898175. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.872904874954E-01 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 1.0035 Range of M.O.s used for correlation: 1 40 NBasis= 40 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 40 NOA= 20 NOB= 20 NVA= 20 NVB= 20 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=880573. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.51D-01 Max=4.75D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.28D-02 Max=4.99D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=1.14D-02 Max=7.20D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=1.44D-03 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.73D-04 Max=1.19D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=2.34D-05 Max=1.74D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 43 RMS=2.99D-06 Max=2.06D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 33 RMS=4.99D-07 Max=2.47D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 9 RMS=4.91D-08 Max=2.70D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.75D-09 Max=4.01D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 74.08 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 Alpha occ. eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 Alpha occ. eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 Alpha occ. eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 Alpha virt. eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 Alpha virt. eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 Alpha virt. eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 Alpha virt. eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08633 -1.00941 -0.98690 -0.89955 -0.83293 1 1 C 1S 0.33428 0.36962 -0.17345 0.28918 0.28444 2 1PX -0.11561 -0.02840 0.08439 -0.07219 0.19075 3 1PY 0.04673 0.06062 0.11961 -0.18980 0.12393 4 1PZ -0.00041 -0.00038 -0.00039 0.00102 -0.00056 5 2 C 1S 0.35014 0.13724 -0.37811 0.28293 -0.21153 6 1PX -0.00345 0.17979 0.03911 0.19295 0.15747 7 1PY 0.11790 0.05534 -0.00093 0.01403 -0.01200 8 1PZ -0.00069 0.00006 0.00041 0.00054 0.00012 9 3 C 1S 0.39200 -0.30081 -0.30431 -0.14477 -0.16612 10 1PX 0.05118 0.18269 -0.00277 0.16519 -0.24532 11 1PY 0.04423 -0.01645 0.20405 0.09606 -0.06976 12 1PZ 0.00007 0.00063 0.00023 0.00144 -0.00115 13 4 C 1S 0.39200 -0.30081 0.30430 0.14477 -0.16612 14 1PX 0.05118 0.18269 0.00277 -0.16519 -0.24532 15 1PY -0.04423 0.01645 0.20405 0.09606 0.06975 16 1PZ -0.00007 -0.00064 0.00023 0.00145 0.00116 17 5 C 1S 0.35014 0.13723 0.37811 -0.28294 -0.21153 18 1PX -0.00345 0.17979 -0.03911 -0.19294 0.15747 19 1PY -0.11790 -0.05533 -0.00093 0.01404 0.01200 20 1PZ 0.00070 -0.00006 0.00041 0.00054 -0.00011 21 6 C 1S 0.33428 0.36962 0.17345 -0.28918 0.28444 22 1PX -0.11561 -0.02839 -0.08439 0.07219 0.19075 23 1PY -0.04673 -0.06062 0.11961 -0.18980 -0.12393 24 1PZ 0.00040 0.00037 -0.00040 0.00103 0.00057 25 7 H 1S 0.06310 -0.11399 -0.13960 -0.15522 0.14323 26 8 H 1S 0.09871 0.14315 -0.06984 0.14222 0.19345 27 9 H 1S 0.10972 0.03187 -0.17483 0.11644 -0.08729 28 10 C 1S 0.18953 -0.33456 -0.30696 -0.34884 0.29556 29 1PX 0.08808 -0.06596 -0.11074 -0.03693 -0.10975 30 1PY 0.06204 -0.08584 -0.00853 -0.00932 -0.00963 31 1PZ 0.00057 -0.00065 -0.00067 -0.00010 -0.00050 32 11 C 1S 0.18953 -0.33457 0.30696 0.34885 0.29556 33 1PX 0.08808 -0.06596 0.11074 0.03693 -0.10975 34 1PY -0.06204 0.08584 -0.00853 -0.00932 0.00963 35 1PZ -0.00057 0.00065 -0.00067 -0.00010 0.00051 36 12 H 1S 0.10973 0.03187 0.17483 -0.11644 -0.08729 37 13 H 1S 0.09871 0.14314 0.06984 -0.14222 0.19345 38 14 H 1S 0.06830 -0.14965 0.09082 0.13843 0.19990 39 15 H 1S 0.06310 -0.11399 0.13960 0.15522 0.14323 40 16 H 1S 0.06830 -0.14964 -0.09082 -0.13843 0.19991 6 7 8 9 10 O O O O O Eigenvalues -- -0.76413 -0.71657 -0.62562 -0.60220 -0.58933 1 1 C 1S -0.09115 -0.23902 0.02955 0.02954 -0.18601 2 1PX -0.10723 -0.08585 0.35387 0.11232 -0.14403 3 1PY -0.20439 0.14436 -0.13957 0.30649 0.08102 4 1PZ 0.00093 -0.00104 0.00106 -0.00187 -0.00027 5 2 C 1S 0.27468 0.14275 0.00850 -0.07179 0.17402 6 1PX 0.03763 -0.28509 -0.06668 -0.28398 -0.02426 7 1PY -0.20850 -0.01813 -0.28320 0.09942 -0.21996 8 1PZ 0.00086 -0.00032 0.00126 -0.00176 0.00208 9 3 C 1S -0.22572 0.19670 0.09984 0.02534 -0.21253 10 1PX 0.03482 0.16370 -0.13657 0.17010 0.14838 11 1PY -0.30888 -0.11170 -0.08512 -0.25906 0.08051 12 1PZ 0.00006 0.00181 -0.00001 0.00010 0.00260 13 4 C 1S -0.22572 -0.19670 0.09983 0.02534 0.21254 14 1PX 0.03482 -0.16371 -0.13656 0.17010 -0.14838 15 1PY 0.30888 -0.11170 0.08512 0.25906 0.08052 16 1PZ -0.00006 0.00182 0.00001 -0.00009 0.00262 17 5 C 1S 0.27468 -0.14275 0.00851 -0.07179 -0.17402 18 1PX 0.03763 0.28509 -0.06668 -0.28398 0.02425 19 1PY 0.20850 -0.01812 0.28321 -0.09942 -0.21994 20 1PZ -0.00087 -0.00030 -0.00129 0.00177 0.00212 21 6 C 1S -0.09115 0.23902 0.02954 0.02954 0.18601 22 1PX -0.10723 0.08585 0.35386 0.11232 0.14406 23 1PY 0.20439 0.14436 0.13956 -0.30648 0.08102 24 1PZ -0.00095 -0.00104 -0.00104 0.00190 -0.00025 25 7 H 1S 0.18708 -0.16678 -0.10406 0.19946 0.19282 26 8 H 1S -0.04313 -0.19636 0.26436 -0.01024 -0.20804 27 9 H 1S 0.25025 0.07867 0.18662 -0.09021 0.24463 28 10 C 1S 0.17155 -0.25637 -0.08905 0.03319 0.03288 29 1PX -0.05834 0.21607 0.26022 0.18568 -0.26358 30 1PY -0.17951 0.06771 0.09442 -0.29039 -0.24924 31 1PZ -0.00045 0.00185 0.00207 0.00054 -0.00115 32 11 C 1S 0.17155 0.25638 -0.08906 0.03319 -0.03289 33 1PX -0.05833 -0.21607 0.26020 0.18568 0.26360 34 1PY 0.17950 0.06771 -0.09440 0.29040 -0.24924 35 1PZ 0.00046 0.00186 -0.00209 -0.00054 -0.00117 36 12 H 1S 0.25025 -0.07866 0.18663 -0.09021 -0.24462 37 13 H 1S -0.04314 0.19637 0.26434 -0.01024 0.20806 38 14 H 1S 0.07727 0.21247 -0.18368 -0.17963 -0.11031 39 15 H 1S 0.18708 0.16678 -0.10405 0.19946 -0.19282 40 16 H 1S 0.07727 -0.21247 -0.18368 -0.17962 0.11030 11 12 13 14 15 O O O O O Eigenvalues -- -0.52462 -0.52046 -0.50335 -0.48948 -0.48380 1 1 C 1S 0.02978 0.05117 -0.06320 -0.00005 0.01585 2 1PX -0.30936 -0.28029 -0.13706 -0.00121 0.01294 3 1PY 0.02598 0.07378 0.01603 0.00189 0.39485 4 1PZ -0.00205 -0.00102 -0.00524 0.35643 -0.00207 5 2 C 1S 0.06601 -0.02590 0.07047 0.00080 0.07025 6 1PX 0.03297 0.20802 0.10470 -0.00103 -0.19899 7 1PY 0.45474 0.05472 -0.10568 0.00291 -0.16509 8 1PZ -0.00359 -0.00075 -0.00442 0.36462 0.00085 9 3 C 1S 0.04423 -0.05556 0.00970 0.00156 -0.06539 10 1PX 0.17412 -0.31506 -0.15112 -0.00240 0.01676 11 1PY 0.01939 -0.23687 0.04276 0.00039 -0.17647 12 1PZ -0.00049 -0.00182 -0.00835 0.41179 0.00091 13 4 C 1S -0.04423 -0.05556 -0.00969 -0.00150 -0.06538 14 1PX -0.17412 -0.31505 0.15113 0.00245 0.01678 15 1PY 0.01938 0.23687 0.04272 0.00023 0.17647 16 1PZ -0.00050 0.00189 -0.00835 0.41179 -0.00051 17 5 C 1S -0.06601 -0.02591 -0.07048 -0.00086 0.07025 18 1PX -0.03297 0.20801 -0.10469 0.00118 -0.19901 19 1PY 0.45475 -0.05472 -0.10569 0.00277 0.16508 20 1PZ -0.00365 0.00081 -0.00440 0.36462 -0.00052 21 6 C 1S -0.02978 0.05117 0.06320 0.00002 0.01585 22 1PX 0.30937 -0.28027 0.13707 0.00121 0.01296 23 1PY 0.02598 -0.07378 0.01607 0.00234 -0.39485 24 1PZ -0.00204 0.00103 -0.00522 0.35643 0.00243 25 7 H 1S 0.02594 -0.08296 -0.30742 -0.00553 -0.23308 26 8 H 1S -0.19272 -0.18436 -0.13432 -0.00040 -0.12225 27 9 H 1S -0.29601 -0.06035 0.10471 -0.00046 0.16439 28 10 C 1S 0.02312 0.02342 0.03962 0.00115 -0.02881 29 1PX -0.14705 0.33691 -0.17538 -0.00665 -0.13745 30 1PY -0.02947 0.12032 0.45630 0.00811 0.29350 31 1PZ -0.00198 0.00240 -0.00572 0.26501 0.00004 32 11 C 1S -0.02313 0.02341 -0.03962 -0.00113 -0.02881 33 1PX 0.14704 0.33692 0.17537 0.00676 -0.13743 34 1PY -0.02947 -0.12029 0.45633 0.00837 -0.29346 35 1PZ -0.00200 -0.00239 -0.00570 0.26501 0.00022 36 12 H 1S 0.29602 -0.06035 -0.10471 0.00028 0.16438 37 13 H 1S 0.19272 -0.18434 0.13433 0.00056 -0.12224 38 14 H 1S -0.09669 -0.18693 -0.24675 -0.00594 0.18450 39 15 H 1S -0.02594 -0.08295 0.30744 0.00574 -0.23305 40 16 H 1S 0.09670 -0.18692 0.24675 0.00579 0.18452 16 17 18 19 20 O O O O O Eigenvalues -- -0.44508 -0.42334 -0.39635 -0.39491 -0.31570 1 1 C 1S -0.02577 -0.01980 -0.00021 0.00008 -0.00005 2 1PX -0.29238 0.06095 -0.00009 -0.00021 -0.00029 3 1PY -0.00806 -0.28095 0.00277 -0.00101 0.00209 4 1PZ 0.00300 -0.00051 0.44472 0.26141 0.32263 5 2 C 1S -0.02341 0.02986 0.00051 0.00037 -0.00015 6 1PX 0.34207 -0.11532 -0.00145 -0.00212 -0.00053 7 1PY -0.04997 0.29123 0.00148 0.00554 0.00155 8 1PZ 0.00395 -0.00590 0.22551 0.43017 0.36637 9 3 C 1S -0.06392 -0.02316 0.00004 -0.00035 -0.00026 10 1PX -0.29205 0.12198 0.00296 -0.00084 0.00096 11 1PY 0.01289 -0.37173 0.00025 -0.00403 -0.00035 12 1PZ 0.00042 -0.00317 -0.36024 0.34965 -0.23239 13 4 C 1S 0.06393 -0.02316 -0.00004 -0.00033 -0.00025 14 1PX 0.29205 0.12198 -0.00299 -0.00085 0.00097 15 1PY 0.01289 0.37173 0.00020 0.00404 0.00035 16 1PZ 0.00039 0.00307 -0.36020 -0.34970 0.23239 17 5 C 1S 0.02341 0.02986 -0.00051 0.00036 -0.00015 18 1PX -0.34207 -0.11532 0.00146 -0.00210 -0.00052 19 1PY -0.04997 -0.29122 0.00154 -0.00561 -0.00160 20 1PZ 0.00394 0.00592 0.22557 -0.43014 -0.36637 21 6 C 1S 0.02577 -0.01980 0.00022 0.00009 -0.00005 22 1PX 0.29238 0.06095 0.00003 -0.00020 -0.00025 23 1PY -0.00805 0.28095 0.00275 0.00100 -0.00210 24 1PZ 0.00303 0.00051 0.44475 -0.26136 -0.32263 25 7 H 1S 0.07534 -0.16740 0.00059 -0.00097 -0.00025 26 8 H 1S -0.23253 0.14931 0.00029 0.00133 0.00008 27 9 H 1S 0.02508 -0.24150 0.00018 -0.00267 0.00038 28 10 C 1S 0.03692 0.02482 -0.00045 0.00026 0.00047 29 1PX 0.30500 -0.02257 0.00218 -0.00202 0.00347 30 1PY -0.06927 0.20297 -0.00080 0.00084 0.00081 31 1PZ 0.00394 -0.00308 -0.34867 0.35255 -0.45569 32 11 C 1S -0.03692 0.02482 0.00045 0.00027 0.00047 33 1PX -0.30499 -0.02256 -0.00219 -0.00202 0.00350 34 1PY -0.06925 -0.20296 -0.00076 -0.00082 -0.00083 35 1PZ 0.00394 0.00299 -0.34863 -0.35260 0.45569 36 12 H 1S -0.02508 -0.24150 -0.00015 -0.00269 0.00037 37 13 H 1S 0.23254 0.14931 -0.00031 0.00133 0.00009 38 14 H 1S 0.21114 0.11552 0.00028 0.00051 -0.00005 39 15 H 1S -0.07533 -0.16740 -0.00057 -0.00096 -0.00024 40 16 H 1S -0.21115 0.11552 -0.00029 0.00052 -0.00005 21 22 23 24 25 V V V V V Eigenvalues -- -0.02502 0.04200 0.04229 0.09830 0.14375 1 1 C 1S -0.00012 -0.00013 0.00026 0.00052 0.08021 2 1PX -0.00038 0.00068 0.00045 -0.00135 0.02047 3 1PY 0.00207 -0.00113 -0.00287 0.00155 0.29188 4 1PZ 0.33204 -0.25486 -0.46466 0.33402 -0.00129 5 2 C 1S 0.00038 0.00054 0.00046 0.00048 0.06726 6 1PX 0.00032 -0.00160 -0.00094 -0.00108 -0.08139 7 1PY -0.00179 0.00283 0.00172 -0.00172 0.18337 8 1PZ -0.36676 0.42626 0.24814 -0.34502 -0.00212 9 3 C 1S -0.00029 0.00008 -0.00011 0.00018 0.11683 10 1PX 0.00143 0.00179 -0.00240 -0.00407 -0.11674 11 1PY -0.00018 0.00114 -0.00047 -0.00015 0.49727 12 1PZ -0.24649 -0.37379 0.35506 0.44466 0.00042 13 4 C 1S 0.00029 -0.00007 -0.00010 0.00020 -0.11683 14 1PX -0.00144 -0.00180 -0.00242 -0.00407 0.11673 15 1PY -0.00016 0.00114 0.00045 0.00018 0.49727 16 1PZ -0.24649 -0.37407 -0.35476 -0.44465 0.00045 17 5 C 1S -0.00038 -0.00054 0.00046 0.00048 -0.06726 18 1PX -0.00030 0.00158 -0.00093 -0.00108 0.08139 19 1PY -0.00183 0.00288 -0.00175 0.00178 0.18336 20 1PZ -0.36675 0.42606 -0.24847 0.34502 -0.00218 21 6 C 1S 0.00012 0.00014 0.00027 0.00051 -0.08022 22 1PX 0.00035 -0.00066 0.00041 -0.00133 -0.02047 23 1PY 0.00209 -0.00114 0.00287 -0.00152 0.29188 24 1PZ 0.33204 -0.25449 0.46486 -0.33402 -0.00126 25 7 H 1S -0.00008 0.00031 0.00008 0.00023 0.15361 26 8 H 1S -0.00002 0.00041 -0.00017 0.00046 0.07614 27 9 H 1S 0.00012 0.00039 -0.00062 -0.00066 0.19881 28 10 C 1S -0.00031 -0.00001 -0.00012 -0.00102 0.01468 29 1PX -0.00350 -0.00237 0.00178 0.00050 0.01445 30 1PY -0.00042 -0.00025 0.00002 -0.00051 0.10420 31 1PZ 0.44097 0.33705 -0.31055 -0.26767 -0.00030 32 11 C 1S 0.00032 0.00000 -0.00012 -0.00103 -0.01468 33 1PX 0.00353 0.00238 0.00179 0.00050 -0.01446 34 1PY -0.00044 -0.00026 -0.00004 0.00051 0.10419 35 1PZ 0.44097 0.33730 0.31028 0.26767 -0.00031 36 12 H 1S -0.00012 -0.00041 -0.00061 -0.00069 -0.19881 37 13 H 1S 0.00002 -0.00042 -0.00017 0.00045 -0.07614 38 14 H 1S -0.00008 0.00036 -0.00010 -0.00013 0.09178 39 15 H 1S 0.00008 -0.00031 0.00009 0.00023 -0.15360 40 16 H 1S 0.00007 -0.00035 -0.00009 -0.00014 -0.09179 26 27 28 29 30 V V V V V Eigenvalues -- 0.14644 0.15761 0.17105 0.19249 0.20048 1 1 C 1S 0.00992 -0.18148 0.15367 -0.17693 -0.34071 2 1PX 0.12789 0.03523 0.12018 0.35714 0.15430 3 1PY 0.01623 -0.36605 0.37411 0.11152 0.03255 4 1PZ 0.00087 0.00225 -0.00212 0.00044 0.00003 5 2 C 1S -0.17193 -0.11848 -0.15499 0.27684 0.20993 6 1PX 0.39284 0.16417 0.36035 0.15760 0.21168 7 1PY -0.15109 -0.12358 -0.02857 0.28533 0.10619 8 1PZ 0.00063 0.00075 0.00115 -0.00194 -0.00037 9 3 C 1S 0.15667 0.38186 0.19689 -0.19124 -0.22525 10 1PX 0.40168 0.17094 0.25987 0.01505 0.23255 11 1PY -0.11702 0.27456 -0.14153 0.12323 0.07168 12 1PZ 0.00446 0.00070 0.00085 0.00121 0.00135 13 4 C 1S 0.15666 -0.38186 -0.19690 -0.19125 0.22534 14 1PX 0.40169 -0.17094 -0.25988 0.01505 -0.23263 15 1PY 0.11703 0.27456 -0.14154 -0.12324 0.07174 16 1PZ -0.00448 0.00069 0.00086 -0.00122 0.00137 17 5 C 1S -0.17193 0.11847 0.15499 0.27684 -0.20985 18 1PX 0.39284 -0.16417 -0.36035 0.15759 -0.21166 19 1PY 0.15109 -0.12357 -0.02857 -0.28533 0.10623 20 1PZ -0.00063 0.00076 0.00113 0.00198 -0.00039 21 6 C 1S 0.00991 0.18148 -0.15367 -0.17692 0.34076 22 1PX 0.12789 -0.03523 -0.12018 0.35714 -0.15419 23 1PY -0.01622 -0.36604 0.37411 -0.11153 0.03258 24 1PZ -0.00085 0.00224 -0.00214 -0.00041 0.00002 25 7 H 1S -0.05629 0.11026 -0.04014 0.09037 0.00849 26 8 H 1S -0.16745 -0.07648 -0.07826 -0.12999 0.15799 27 9 H 1S -0.00561 -0.03586 0.13242 0.06889 -0.06650 28 10 C 1S 0.05397 -0.06419 -0.03831 0.12451 0.16852 29 1PX 0.15190 -0.03533 0.01822 0.07721 0.26122 30 1PY 0.01332 0.01908 -0.05302 0.17327 0.14086 31 1PZ -0.00001 0.00003 0.00040 0.00021 0.00188 32 11 C 1S 0.05397 0.06419 0.03831 0.12451 -0.16856 33 1PX 0.15190 0.03533 -0.01821 0.07723 -0.26134 34 1PY -0.01332 0.01908 -0.05302 -0.17327 0.14093 35 1PZ 0.00001 0.00004 0.00039 -0.00021 0.00190 36 12 H 1S -0.00561 0.03586 -0.13242 0.06890 0.06641 37 13 H 1S -0.16746 0.07648 0.07826 -0.12999 -0.15813 38 14 H 1S 0.13984 -0.01123 -0.10520 -0.11192 -0.05393 39 15 H 1S -0.05629 -0.11025 0.04014 0.09037 -0.00852 40 16 H 1S 0.13984 0.01123 0.10520 -0.11194 0.05389 31 32 33 34 35 V V V V V Eigenvalues -- 0.20136 0.21488 0.21791 0.22057 0.22226 1 1 C 1S -0.12856 0.30601 -0.08777 -0.07232 -0.08814 2 1PX -0.24489 0.04468 0.07042 0.02751 -0.25972 3 1PY 0.06882 -0.11274 0.03340 0.06907 -0.10071 4 1PZ -0.00077 0.00074 -0.00016 -0.00030 0.00027 5 2 C 1S -0.18043 -0.12861 -0.09901 0.24158 -0.24901 6 1PX -0.04114 -0.18370 0.09765 -0.03295 -0.07292 7 1PY 0.10586 -0.07666 0.31522 -0.10420 0.15763 8 1PZ -0.00110 0.00001 -0.00138 0.00045 -0.00103 9 3 C 1S -0.19106 -0.19740 0.12515 -0.12199 -0.00951 10 1PX 0.19720 0.23358 -0.15778 -0.05909 0.04710 11 1PY 0.12611 0.12597 -0.10034 0.13762 0.04839 12 1PZ 0.00229 0.00100 -0.00085 -0.00045 0.00021 13 4 C 1S -0.19096 0.19742 0.12510 -0.12199 0.00952 14 1PX 0.19711 -0.23360 -0.15773 -0.05910 -0.04704 15 1PY -0.12608 0.12598 0.10034 -0.13757 0.04841 16 1PZ -0.00230 0.00101 0.00085 0.00045 0.00021 17 5 C 1S -0.18052 0.12860 -0.09899 0.24167 0.24891 18 1PX -0.04124 0.18373 0.09764 -0.03291 0.07288 19 1PY -0.10580 -0.07672 -0.31518 0.10426 0.15762 20 1PZ 0.00113 0.00002 0.00142 -0.00047 -0.00105 21 6 C 1S -0.12841 -0.30605 -0.08771 -0.07228 0.08823 22 1PX -0.24497 -0.04467 0.07047 0.02761 0.25971 23 1PY -0.06880 -0.11276 -0.03340 -0.06912 -0.10064 24 1PZ 0.00074 0.00075 0.00017 0.00031 0.00030 25 7 H 1S 0.05271 0.06949 -0.24821 -0.19837 -0.21123 26 8 H 1S 0.33590 -0.30948 0.01573 0.05911 0.21652 27 9 H 1S 0.24058 0.02318 0.35743 -0.26327 0.31069 28 10 C 1S 0.10847 0.09440 -0.08029 -0.02370 0.01531 29 1PX 0.26007 0.27726 -0.04071 0.30881 0.18285 30 1PY 0.15055 0.15905 -0.31130 -0.23121 -0.19490 31 1PZ 0.00136 0.00215 -0.00054 0.00191 0.00117 32 11 C 1S 0.10839 -0.09439 -0.08027 -0.02371 -0.01528 33 1PX 0.25997 -0.27728 -0.04070 0.30870 -0.18295 34 1PY -0.15049 0.15909 0.31121 0.23108 -0.19508 35 1PZ -0.00137 0.00217 0.00056 -0.00192 0.00117 36 12 H 1S 0.24061 -0.02312 0.35738 -0.26339 -0.31061 37 13 H 1S 0.33583 0.30950 0.01565 0.05903 -0.21660 38 14 H 1S 0.08088 -0.11752 0.14955 0.34651 -0.24109 39 15 H 1S 0.05271 -0.06954 -0.24814 -0.19824 0.21138 40 16 H 1S 0.08090 0.11752 0.14959 0.34665 0.24092 36 37 38 39 40 V V V V V Eigenvalues -- 0.22520 0.22715 0.23028 0.23122 0.24284 1 1 C 1S -0.24831 -0.05360 -0.06215 0.18689 0.04203 2 1PX -0.08769 0.35071 -0.11603 0.01891 -0.11731 3 1PY 0.19801 -0.18095 -0.07327 -0.14410 0.00905 4 1PZ -0.00127 0.00147 0.00025 0.00098 -0.00016 5 2 C 1S 0.11371 0.02153 -0.19938 -0.08225 -0.10520 6 1PX 0.19612 0.05009 0.02003 -0.17389 -0.01005 7 1PY -0.09218 0.33534 0.13873 -0.00876 -0.08481 8 1PZ 0.00081 -0.00175 -0.00059 -0.00059 0.00031 9 3 C 1S 0.09618 -0.03257 -0.08516 -0.14632 -0.00817 10 1PX 0.03172 -0.10862 0.09603 0.10369 0.20770 11 1PY -0.05702 -0.05356 -0.23318 0.14372 0.06726 12 1PZ 0.00039 -0.00031 0.00040 0.00100 0.00092 13 4 C 1S 0.09616 0.03258 0.08516 -0.14632 0.00818 14 1PX 0.03173 0.10862 -0.09604 0.10369 -0.20770 15 1PY 0.05701 -0.05356 -0.23318 -0.14374 0.06726 16 1PZ -0.00039 -0.00030 0.00040 -0.00101 0.00093 17 5 C 1S 0.11374 -0.02152 0.19940 -0.08225 0.10521 18 1PX 0.19612 -0.05009 -0.02002 -0.17389 0.01006 19 1PY 0.09221 0.33534 0.13873 0.00877 -0.08482 20 1PZ -0.00081 -0.00178 -0.00060 0.00058 0.00032 21 6 C 1S -0.24829 0.05360 0.06213 0.18689 -0.04204 22 1PX -0.08765 -0.35070 0.11604 0.01891 0.11731 23 1PY -0.19803 -0.18095 -0.07329 0.14409 0.00904 24 1PZ 0.00127 0.00145 0.00026 -0.00099 -0.00015 25 7 H 1S -0.21343 -0.13901 0.34772 -0.35648 -0.25177 26 8 H 1S 0.30495 -0.29382 0.09548 -0.18658 0.05403 27 9 H 1S -0.14635 0.27271 0.23715 0.05976 0.01441 28 10 C 1S 0.20600 0.06922 -0.08292 0.38041 0.39848 29 1PX -0.20733 -0.08771 -0.11242 0.02669 -0.15497 30 1PY -0.08684 -0.09535 0.33595 -0.10351 0.00293 31 1PZ -0.00143 -0.00081 -0.00055 0.00004 -0.00106 32 11 C 1S 0.20601 -0.06923 0.08288 0.38041 -0.39849 33 1PX -0.20733 0.08769 0.11246 0.02672 0.15497 34 1PY 0.08681 -0.09535 0.33598 0.10355 0.00295 35 1PZ 0.00144 -0.00082 -0.00055 -0.00004 -0.00107 36 12 H 1S -0.14640 -0.27272 -0.23716 0.05975 -0.01441 37 13 H 1S 0.30490 0.29381 -0.09546 -0.18658 -0.05403 38 14 H 1S -0.25521 0.09290 0.16858 -0.18007 0.41107 39 15 H 1S -0.21341 0.13901 -0.34771 -0.35652 0.25176 40 16 H 1S -0.25519 -0.09290 -0.16851 -0.18010 -0.41105 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10713 2 1PX 0.06421 1.04554 3 1PY -0.02561 -0.03475 0.99087 4 1PZ 0.00026 0.00024 -0.00006 0.99460 5 2 C 1S 0.31784 -0.44428 -0.24922 0.00083 1.11381 6 1PX 0.42658 -0.41865 -0.32257 -0.00049 -0.01215 7 1PY 0.27084 -0.32671 -0.07132 0.00522 -0.06503 8 1PZ -0.00075 -0.00050 0.00510 0.92191 0.00041 9 3 C 1S -0.00152 0.01880 0.00026 -0.00002 0.26918 10 1PX -0.00363 0.01950 0.00935 -0.00018 0.41743 11 1PY 0.00188 -0.01989 0.00597 -0.00020 -0.20854 12 1PZ -0.00006 0.00035 0.00010 0.00608 0.00218 13 4 C 1S -0.02467 0.01011 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1S 0.84179 39 15 H 1S 0.84360 40 16 H 1S 0.84179 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.138147 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169428 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.937887 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.937890 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.169429 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.138147 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.843597 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.853872 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.849264 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.366011 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.366008 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.849264 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.853872 0.000000 0.000000 0.000000 14 H 0.000000 0.841794 0.000000 0.000000 15 H 0.000000 0.000000 0.843597 0.000000 16 H 0.000000 0.000000 0.000000 0.841795 Mulliken charges: 1 1 C -0.138147 2 C -0.169428 3 C 0.062113 4 C 0.062110 5 C -0.169429 6 C -0.138147 7 H 0.156403 8 H 0.146128 9 H 0.150736 10 C -0.366011 11 C -0.366008 12 H 0.150736 13 H 0.146128 14 H 0.158206 15 H 0.156403 16 H 0.158205 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007981 2 C -0.018691 3 C 0.062113 4 C 0.062110 5 C -0.018692 6 C 0.007981 10 C -0.051403 11 C -0.051399 APT charges: 1 1 C -0.153138 2 C -0.193720 3 C 0.072241 4 C 0.072235 5 C -0.193721 6 C -0.153136 7 H 0.221132 8 H 0.178364 9 H 0.172883 10 C -0.463331 11 C -0.463325 12 H 0.172883 13 H 0.178363 14 H 0.165546 15 H 0.221131 16 H 0.165547 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.025226 2 C -0.020838 3 C 0.072241 4 C 0.072235 5 C -0.020839 6 C 0.025227 10 C -0.076652 11 C -0.076649 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2469 Y= 0.0000 Z= 0.0000 Tot= 0.2469 N-N= 1.866671570941D+02 E-N=-3.231313351342D+02 KE=-2.480823687634D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.086329 -1.081330 2 O -1.009415 -1.000125 3 O -0.986899 -0.982691 4 O -0.899554 -0.888584 5 O -0.832933 -0.832209 6 O -0.764127 -0.752324 7 O -0.716570 -0.712476 8 O -0.625622 -0.604289 9 O -0.602195 -0.556580 10 O -0.589333 -0.589828 11 O -0.524621 -0.505932 12 O -0.520456 -0.476454 13 O -0.503346 -0.506247 14 O -0.489482 -0.472691 15 O -0.483804 -0.468013 16 O -0.445084 -0.422618 17 O -0.423344 -0.419225 18 O -0.396352 -0.399898 19 O -0.394912 -0.395008 20 O -0.315703 -0.337597 21 V -0.025020 -0.291015 22 V 0.041999 -0.252206 23 V 0.042292 -0.247879 24 V 0.098299 -0.215647 25 V 0.143747 -0.196676 26 V 0.146438 -0.192305 27 V 0.157607 -0.207695 28 V 0.171052 -0.177257 29 V 0.192486 -0.180378 30 V 0.200484 -0.188858 31 V 0.201359 -0.206630 32 V 0.214877 -0.188859 33 V 0.217909 -0.200722 34 V 0.220575 -0.217473 35 V 0.222265 -0.214186 36 V 0.225201 -0.215822 37 V 0.227154 -0.182119 38 V 0.230282 -0.198172 39 V 0.231217 -0.221349 40 V 0.242842 -0.220053 Total kinetic energy from orbitals=-2.480823687634D+01 Exact polarizability: 107.317 0.000 101.899 0.000 0.160 13.027 Approx polarizability: 84.766 0.000 65.480 0.000 0.050 8.425 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.8709 -0.1736 -0.0136 0.4530 2.1140 2.2626 Low frequencies --- 6.0515 194.4258 337.1150 Diagonal vibrational polarizability: 2.7043400 2.6605950 10.8002721 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 6.0495 194.4258 337.1150 Red. masses -- 3.1294 3.1732 2.5156 Frc consts -- 0.0001 0.0707 0.1684 IR Inten -- 0.0000 0.8177 0.0686 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.12 0.00 0.00 -0.16 0.02 0.00 0.00 2 6 0.00 0.00 0.18 0.00 0.00 0.18 0.03 -0.03 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.15 0.06 0.00 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.15 0.06 0.00 0.00 5 6 0.00 0.00 -0.18 0.00 0.00 0.18 0.03 0.03 0.00 6 6 0.00 0.00 -0.12 0.00 0.00 -0.16 0.02 0.00 0.00 7 1 0.00 0.00 -0.25 0.00 0.00 -0.22 -0.36 0.24 0.00 8 1 0.00 0.00 0.24 0.00 0.00 -0.34 0.03 0.01 0.00 9 1 0.00 0.00 0.35 0.00 0.00 0.40 0.02 -0.03 0.00 10 6 0.00 0.00 -0.23 0.00 0.00 -0.13 -0.09 0.23 0.00 11 6 0.00 0.00 0.23 0.00 0.00 -0.13 -0.09 -0.23 0.00 12 1 0.00 0.00 -0.35 0.00 0.00 0.40 0.02 0.03 0.00 13 1 0.00 0.00 -0.24 0.00 0.00 -0.34 0.03 -0.01 0.00 14 1 0.00 0.00 0.41 0.00 0.00 -0.28 0.01 -0.49 0.00 15 1 0.00 0.00 0.25 0.00 0.00 -0.22 -0.36 -0.24 0.00 16 1 0.00 0.00 -0.41 0.00 0.00 -0.28 0.01 0.49 0.00 4 5 6 A A A Frequencies -- 386.2984 410.8977 419.8562 Red. masses -- 2.0942 2.2759 2.9209 Frc consts -- 0.1841 0.2264 0.3034 IR Inten -- 0.0001 9.3080 2.1135 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.17 0.00 0.00 0.04 0.00 -0.12 0.00 2 6 0.00 0.00 -0.09 0.01 0.00 -0.11 -0.07 0.02 -0.01 3 6 0.00 0.00 -0.10 0.00 -0.01 0.20 0.02 0.19 0.01 4 6 0.00 0.00 0.10 0.00 -0.01 0.20 -0.02 0.19 0.01 5 6 0.00 0.00 0.09 -0.01 0.00 -0.11 0.07 0.02 -0.01 6 6 0.00 0.00 -0.17 0.00 0.00 0.04 0.00 -0.12 0.00 7 1 0.00 0.00 -0.13 -0.01 0.01 -0.47 0.47 -0.05 -0.01 8 1 0.00 0.00 0.58 0.01 0.01 -0.02 -0.04 -0.18 0.00 9 1 0.00 0.00 -0.10 0.01 -0.01 -0.45 -0.22 0.02 -0.02 10 6 0.00 0.00 0.03 0.00 0.00 -0.06 0.17 -0.04 0.00 11 6 0.00 0.00 -0.03 0.00 0.00 -0.06 -0.17 -0.04 0.00 12 1 0.00 0.00 0.10 -0.01 -0.01 -0.45 0.22 0.02 -0.02 13 1 0.00 0.00 -0.58 -0.01 0.01 -0.02 0.04 -0.18 0.00 14 1 0.00 0.00 -0.30 0.00 0.02 0.13 -0.06 -0.32 0.01 15 1 0.00 0.00 0.13 0.01 0.01 -0.47 -0.47 -0.05 -0.01 16 1 0.00 0.00 0.30 0.00 0.02 0.13 0.06 -0.32 0.01 7 8 9 A A A Frequencies -- 473.5628 553.9478 576.4559 Red. masses -- 4.7259 6.8499 1.0732 Frc consts -- 0.6244 1.2384 0.2101 IR Inten -- 0.4104 0.8625 12.3109 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.12 0.00 0.29 0.02 0.00 0.00 0.00 0.01 2 6 0.18 -0.11 0.00 0.05 0.36 0.00 0.00 0.00 -0.02 3 6 0.19 0.01 -0.01 -0.17 0.02 0.00 0.00 0.00 0.05 4 6 -0.19 0.01 -0.01 -0.17 -0.02 0.00 0.00 0.00 0.05 5 6 -0.18 -0.11 0.00 0.05 -0.36 0.00 0.00 0.00 -0.02 6 6 -0.17 -0.12 0.00 0.29 -0.02 0.00 0.00 0.00 0.01 7 1 -0.13 0.18 0.02 -0.16 -0.02 -0.01 0.00 0.00 0.43 8 1 0.24 0.04 0.00 0.16 -0.20 0.00 0.00 0.00 -0.11 9 1 0.08 -0.11 0.01 0.04 0.33 0.01 0.00 0.00 -0.25 10 6 0.11 0.17 0.00 -0.16 -0.02 0.00 0.00 0.00 -0.01 11 6 -0.11 0.17 0.00 -0.16 0.02 0.00 0.00 0.00 -0.01 12 1 -0.08 -0.11 0.01 0.04 -0.33 -0.01 0.00 0.00 -0.25 13 1 -0.24 0.04 0.00 0.16 0.20 0.00 0.00 0.00 -0.11 14 1 -0.20 0.40 0.00 -0.17 0.03 -0.01 0.00 0.00 -0.48 15 1 0.13 0.18 0.02 -0.16 0.02 0.01 0.00 0.00 0.43 16 1 0.20 0.40 0.00 -0.17 -0.03 0.01 0.00 0.00 -0.48 10 11 12 A A A Frequencies -- 594.9913 707.7330 805.4790 Red. masses -- 1.1190 2.6660 1.2636 Frc consts -- 0.2334 0.7868 0.4830 IR Inten -- 0.0008 0.0009 72.9927 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.04 0.00 0.00 0.07 0.00 0.00 0.05 2 6 0.00 0.00 -0.05 0.00 0.00 -0.02 0.00 0.00 0.07 3 6 0.00 0.00 0.03 0.00 0.00 0.26 0.00 0.00 -0.06 4 6 0.00 0.00 -0.03 0.00 0.00 -0.26 0.00 0.00 -0.06 5 6 0.00 0.00 0.05 0.00 0.00 0.02 0.00 0.00 0.07 6 6 0.00 0.00 -0.04 0.00 0.00 -0.07 0.00 0.00 0.05 7 1 0.00 0.00 0.45 0.00 0.00 -0.43 0.00 0.00 -0.06 8 1 0.00 0.00 0.12 0.00 0.00 0.06 0.00 0.00 -0.60 9 1 0.00 0.00 -0.20 0.00 0.00 -0.48 0.00 0.00 -0.32 10 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.20 0.00 0.00 0.48 0.00 0.00 -0.32 13 1 0.00 0.00 -0.12 0.00 0.00 -0.06 0.00 0.00 -0.60 14 1 0.00 0.00 0.48 0.00 0.00 -0.08 0.00 0.00 0.16 15 1 0.00 0.00 -0.45 0.00 0.00 0.43 0.00 0.00 -0.06 16 1 0.00 0.00 -0.48 0.00 0.00 0.08 0.00 0.00 0.16 13 14 15 A A A Frequencies -- 817.6124 836.6704 895.7800 Red. masses -- 5.9844 3.4510 1.5249 Frc consts -- 2.3570 1.4233 0.7209 IR Inten -- 1.9658 0.7515 0.0006 Atom AN X Y Z X Y Z X Y Z 1 6 0.31 -0.17 0.00 -0.06 0.02 0.00 0.00 0.00 -0.08 2 6 0.07 0.23 0.00 -0.12 0.16 0.00 0.00 0.00 -0.10 3 6 -0.13 0.01 0.00 0.05 0.16 0.00 0.00 0.00 0.08 4 6 0.13 0.01 0.00 0.05 -0.16 0.00 0.00 0.00 -0.08 5 6 -0.07 0.23 -0.01 -0.12 -0.16 0.00 0.00 0.00 0.10 6 6 -0.31 -0.17 0.00 -0.06 -0.02 0.00 0.00 0.00 0.08 7 1 -0.02 -0.06 0.00 0.49 0.13 0.00 0.00 0.00 -0.06 8 1 0.34 -0.05 0.03 -0.14 -0.11 0.00 0.00 0.00 0.39 9 1 -0.09 0.21 0.02 -0.26 0.15 0.00 0.00 0.00 0.56 10 6 -0.15 -0.06 0.00 0.12 0.15 0.00 0.00 0.00 0.00 11 6 0.15 -0.06 0.00 0.12 -0.15 0.00 0.00 0.00 0.00 12 1 0.09 0.21 0.02 -0.26 -0.15 0.00 0.00 0.00 -0.56 13 1 -0.34 -0.05 0.03 -0.14 0.11 0.00 0.00 0.00 -0.39 14 1 0.22 -0.23 -0.01 0.03 0.11 0.00 0.00 0.00 0.10 15 1 0.02 -0.06 0.00 0.49 -0.13 0.00 0.00 0.00 0.06 16 1 -0.22 -0.23 -0.01 0.03 -0.11 0.00 0.00 0.00 -0.10 16 17 18 A A A Frequencies -- 951.4974 954.1748 958.9144 Red. masses -- 1.5681 1.5647 1.4496 Frc consts -- 0.8364 0.8394 0.7853 IR Inten -- 5.9344 2.6769 0.0359 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 2 6 0.05 -0.08 0.00 0.05 -0.10 0.00 0.00 0.00 -0.11 3 6 -0.03 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.02 4 6 -0.03 -0.01 0.00 0.03 0.02 0.00 0.00 0.00 0.02 5 6 0.05 0.08 0.00 -0.05 -0.10 0.00 0.00 0.00 -0.11 6 6 0.04 0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.08 7 1 0.43 0.04 0.00 0.43 0.04 0.00 0.00 0.00 -0.02 8 1 0.08 0.05 0.00 0.08 0.16 -0.01 0.00 0.00 -0.42 9 1 0.05 -0.07 0.00 0.11 -0.08 0.01 0.00 0.00 0.54 10 6 -0.09 0.08 0.00 -0.07 0.08 0.00 0.00 0.00 0.01 11 6 -0.09 -0.08 0.00 0.07 0.08 0.00 0.00 0.00 0.01 12 1 0.05 0.07 0.00 -0.11 -0.08 0.01 0.00 0.00 0.54 13 1 0.08 -0.05 0.00 -0.08 0.16 -0.01 0.00 0.00 -0.42 14 1 -0.27 0.45 0.00 0.25 -0.42 0.00 0.00 0.00 -0.10 15 1 0.43 -0.04 0.00 -0.43 0.04 0.00 0.00 0.00 -0.02 16 1 -0.27 -0.45 0.00 -0.25 -0.42 0.00 0.00 0.00 -0.10 19 20 21 A A A Frequencies -- 983.7658 1029.2087 1036.7978 Red. masses -- 1.6671 1.3926 1.3614 Frc consts -- 0.9506 0.8692 0.8622 IR Inten -- 0.0000 0.0044 187.9377 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.14 0.00 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.10 0.00 0.00 0.01 0.00 0.00 0.01 3 6 0.00 0.00 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.04 4 6 0.00 0.00 0.02 0.00 0.00 0.05 0.00 0.00 -0.04 5 6 0.00 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.01 6 6 0.00 0.00 0.14 0.00 0.00 0.01 0.00 0.00 -0.01 7 1 0.00 0.00 0.05 0.00 0.00 -0.49 0.00 0.00 -0.49 8 1 0.00 0.00 0.57 0.00 0.00 0.02 0.00 0.00 0.01 9 1 0.00 0.00 -0.37 0.00 0.00 -0.06 0.00 0.00 -0.07 10 6 0.00 0.00 -0.01 0.00 0.00 0.12 0.00 0.00 0.12 11 6 0.00 0.00 0.01 0.00 0.00 -0.12 0.00 0.00 0.12 12 1 0.00 0.00 0.37 0.00 0.00 0.06 0.00 0.00 -0.07 13 1 0.00 0.00 -0.57 0.00 0.00 -0.02 0.00 0.00 0.01 14 1 0.00 0.00 -0.07 0.00 0.00 0.49 0.00 0.00 -0.49 15 1 0.00 0.00 -0.05 0.00 0.00 0.49 0.00 0.00 -0.49 16 1 0.00 0.00 0.07 0.00 0.00 -0.49 0.00 0.00 -0.49 22 23 24 A A A Frequencies -- 1099.1347 1163.6171 1194.5546 Red. masses -- 1.8781 1.4190 1.0639 Frc consts -- 1.3368 1.1320 0.8944 IR Inten -- 3.3480 16.1375 3.3855 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.16 0.00 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.03 0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 3 6 0.01 -0.03 0.00 -0.06 0.08 0.00 -0.02 0.04 0.00 4 6 0.01 0.03 0.00 0.06 0.08 0.00 -0.02 -0.04 0.00 5 6 0.03 -0.06 0.00 0.00 -0.07 0.00 0.02 0.00 0.00 6 6 -0.09 -0.16 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 1 0.07 0.01 0.00 -0.23 -0.03 0.00 -0.04 0.00 0.00 8 1 0.03 0.34 0.00 0.26 0.50 0.00 0.29 0.56 0.00 9 1 0.58 0.06 0.00 -0.31 -0.05 0.00 -0.30 0.01 0.00 10 6 -0.01 0.02 0.00 0.00 -0.06 0.00 0.01 -0.01 0.00 11 6 -0.01 -0.02 0.00 0.00 -0.06 0.00 0.01 0.01 0.00 12 1 0.58 -0.06 0.00 0.31 -0.05 0.00 -0.30 -0.01 0.00 13 1 0.03 -0.34 0.00 -0.26 0.50 0.00 0.29 -0.56 0.00 14 1 -0.03 0.04 0.00 -0.04 0.08 0.00 0.02 -0.04 0.00 15 1 0.07 -0.01 0.00 0.23 -0.03 0.00 -0.04 0.00 0.00 16 1 -0.03 -0.04 0.00 0.04 0.08 0.00 0.02 0.04 0.00 25 26 27 A A A Frequencies -- 1268.0681 1314.9764 1330.1184 Red. masses -- 1.3564 1.2501 1.1721 Frc consts -- 1.2850 1.2736 1.2218 IR Inten -- 0.0114 7.4002 33.1721 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.01 0.05 0.00 -0.02 0.05 0.00 2 6 -0.01 0.03 0.00 0.07 -0.04 0.00 0.02 0.02 0.00 3 6 0.07 -0.09 0.00 0.00 0.05 0.00 0.06 -0.02 0.00 4 6 -0.07 -0.09 0.00 0.00 0.05 0.00 0.06 0.02 0.00 5 6 0.01 0.03 0.00 -0.07 -0.04 0.00 0.02 -0.02 0.00 6 6 0.00 0.02 0.00 -0.01 0.05 0.00 -0.02 -0.05 0.00 7 1 0.14 0.02 0.00 -0.43 0.01 0.00 -0.44 0.02 0.00 8 1 0.00 0.04 0.00 -0.17 -0.33 0.00 -0.06 -0.04 0.00 9 1 -0.67 0.04 0.00 -0.16 -0.02 0.00 -0.21 0.02 0.00 10 6 -0.01 0.04 0.00 0.01 0.00 0.00 0.02 0.02 0.00 11 6 0.01 0.04 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 12 1 0.67 0.04 0.00 0.16 -0.02 0.00 -0.21 -0.02 0.00 13 1 0.00 0.04 0.00 0.17 -0.33 0.00 -0.06 0.04 0.00 14 1 0.04 -0.08 0.00 0.14 -0.34 0.00 -0.18 0.46 0.00 15 1 -0.14 0.02 0.00 0.43 0.01 0.00 -0.44 -0.02 0.00 16 1 -0.04 -0.08 0.00 -0.14 -0.34 0.00 -0.18 -0.46 0.00 28 29 30 A A A Frequencies -- 1354.6442 1378.1301 1414.9253 Red. masses -- 1.5154 1.7719 6.0128 Frc consts -- 1.6385 1.9828 7.0924 IR Inten -- 2.0691 4.0715 23.3433 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 0.02 -0.12 0.00 0.00 0.21 0.00 2 6 -0.08 0.05 0.00 -0.06 -0.01 0.00 0.19 -0.13 0.00 3 6 0.07 -0.04 0.00 -0.04 0.10 0.00 -0.19 0.31 0.00 4 6 -0.07 -0.04 0.00 -0.04 -0.10 0.00 -0.19 -0.31 0.00 5 6 0.08 0.05 0.00 -0.06 0.01 0.00 0.19 0.13 0.00 6 6 0.03 -0.05 0.00 0.02 0.12 0.00 0.00 -0.21 0.00 7 1 -0.34 0.04 0.00 -0.34 0.04 0.00 -0.23 0.02 0.00 8 1 0.15 0.32 0.00 0.12 0.12 0.00 -0.24 -0.36 0.00 9 1 0.20 0.03 0.00 0.53 -0.03 0.00 -0.08 -0.06 0.00 10 6 0.04 0.05 0.00 0.06 0.02 0.00 0.05 -0.02 0.00 11 6 -0.04 0.05 0.00 0.06 -0.02 0.00 0.05 0.02 0.00 12 1 -0.20 0.03 0.00 0.53 0.03 0.00 -0.08 0.06 0.00 13 1 -0.15 0.32 0.00 0.12 -0.12 0.00 -0.24 0.36 0.00 14 1 0.15 -0.41 0.00 -0.04 0.19 0.00 0.06 -0.12 0.00 15 1 0.34 0.04 0.00 -0.34 -0.04 0.00 -0.23 -0.02 0.00 16 1 -0.15 -0.41 0.00 -0.04 -0.19 0.00 0.06 0.12 0.00 31 32 33 A A A Frequencies -- 1715.7570 1748.5776 1748.6521 Red. masses -- 10.1086 9.7323 9.4675 Frc consts -- 17.5329 17.5322 17.0566 IR Inten -- 0.3037 1.3463 0.8841 Atom AN X Y Z X Y Z X Y Z 1 6 -0.31 -0.30 0.00 -0.10 -0.10 0.00 -0.25 -0.15 0.00 2 6 0.40 0.18 0.00 0.07 0.06 0.00 0.22 0.11 0.00 3 6 -0.14 -0.08 0.00 0.35 0.30 0.00 0.33 0.19 0.00 4 6 -0.14 0.08 0.00 0.37 -0.31 0.00 -0.30 0.17 0.00 5 6 0.40 -0.18 0.00 0.08 -0.07 0.00 -0.22 0.11 0.00 6 6 -0.31 0.30 0.00 -0.12 0.11 0.00 0.24 -0.14 0.00 7 1 0.01 0.06 0.00 -0.02 -0.19 0.00 0.03 -0.17 0.00 8 1 -0.22 -0.05 0.00 -0.08 0.00 0.00 -0.05 0.19 0.00 9 1 -0.04 0.16 0.00 0.11 0.07 0.00 0.04 0.11 0.00 10 6 0.07 0.06 0.00 -0.30 -0.20 0.00 -0.29 -0.18 0.00 11 6 0.07 -0.06 0.00 -0.32 0.21 0.00 0.27 -0.16 0.00 12 1 -0.04 -0.16 0.00 0.11 -0.08 0.00 -0.03 0.10 0.00 13 1 -0.22 0.05 0.00 -0.08 -0.01 0.00 0.04 0.19 0.00 14 1 0.03 0.01 0.00 -0.18 -0.10 0.00 0.16 0.09 0.00 15 1 0.01 -0.06 0.00 -0.02 0.20 0.00 -0.03 -0.16 0.00 16 1 0.03 -0.01 0.00 -0.17 0.09 0.00 -0.17 0.10 0.00 34 35 36 A A A Frequencies -- 1766.0095 2726.9627 2727.0313 Red. masses -- 9.7945 1.0956 1.0942 Frc consts -- 17.9977 4.8003 4.7941 IR Inten -- 0.0368 42.8456 37.6397 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.35 -0.14 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.30 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.35 -0.14 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.28 0.17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 -0.12 0.00 0.04 0.50 0.00 0.03 0.42 0.00 8 1 0.04 -0.20 0.00 -0.02 0.01 0.00 -0.03 0.01 0.00 9 1 0.10 -0.15 0.00 0.00 -0.07 0.00 0.00 -0.08 0.00 10 6 -0.19 -0.12 0.00 0.04 -0.06 0.00 0.03 -0.05 0.00 11 6 0.19 -0.12 0.00 0.03 0.05 0.00 -0.04 -0.06 0.00 12 1 -0.10 -0.15 0.00 0.00 0.06 0.00 0.00 -0.09 0.00 13 1 -0.04 -0.20 0.00 -0.01 -0.01 0.00 0.03 0.02 0.00 14 1 0.10 0.04 0.00 -0.45 -0.16 0.00 0.53 0.19 0.00 15 1 -0.02 -0.12 0.00 0.03 -0.42 0.00 -0.04 0.51 0.00 16 1 -0.10 0.04 0.00 -0.54 0.19 0.00 -0.44 0.16 0.00 37 38 39 A A A Frequencies -- 2744.9784 2748.5937 2755.6087 Red. masses -- 1.0700 1.0693 1.0733 Frc consts -- 4.7503 4.7594 4.8020 IR Inten -- 96.4996 39.1556 98.3438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.04 0.02 0.00 2 6 -0.01 -0.04 0.00 0.00 -0.04 0.00 0.00 0.03 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 0.03 0.00 6 6 0.03 0.01 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 7 1 0.01 0.06 0.00 0.00 0.03 0.00 0.00 0.01 0.00 8 1 0.40 -0.20 0.00 0.32 -0.16 0.00 0.49 -0.25 0.00 9 1 0.01 0.54 0.00 0.01 0.60 0.00 -0.01 -0.44 0.00 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.01 0.54 0.00 0.01 -0.60 0.00 0.01 -0.44 0.00 13 1 -0.40 -0.20 0.00 0.32 0.16 0.00 -0.49 -0.25 0.00 14 1 0.06 0.02 0.00 -0.06 -0.02 0.00 -0.05 -0.02 0.00 15 1 -0.01 0.06 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 16 1 -0.06 0.02 0.00 -0.06 0.02 0.00 0.05 -0.02 0.00 40 41 42 A A A Frequencies -- 2764.4269 2781.9094 2788.6771 Red. masses -- 1.0802 1.0544 1.0546 Frc consts -- 4.8637 4.8076 4.8319 IR Inten -- 190.3923 238.8474 115.3199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.00 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 -0.05 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.00 0.06 0.00 0.01 0.52 0.00 0.01 0.53 0.00 8 1 0.54 -0.27 0.00 -0.03 0.02 0.00 -0.06 0.03 0.00 9 1 -0.01 -0.35 0.00 0.00 0.02 0.00 0.00 0.07 0.00 10 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.04 -0.03 0.00 11 6 -0.01 0.00 0.00 0.04 -0.03 0.00 -0.04 0.03 0.00 12 1 -0.01 0.35 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 13 1 0.54 0.27 0.00 0.03 0.02 0.00 -0.06 -0.03 0.00 14 1 0.07 0.03 0.00 -0.43 -0.19 0.00 0.42 0.18 0.00 15 1 0.00 -0.06 0.00 -0.01 0.52 0.00 0.01 -0.53 0.00 16 1 0.07 -0.03 0.00 0.43 -0.19 0.00 0.42 -0.18 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 104.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 560.83775 766.081211326.89001 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 -0.00004 Z 0.00000 0.00004 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15444 0.11306 0.06528 Rotational constants (GHZ): 3.21794 2.35581 1.36013 Zero-point vibrational energy 325782.5 (Joules/Mol) 77.86389 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.70 279.74 485.03 555.80 591.19 (Kelvin) 604.08 681.35 797.01 829.39 856.06 1018.27 1158.90 1176.36 1203.78 1288.83 1368.99 1372.84 1379.66 1415.42 1480.80 1491.72 1581.41 1674.18 1718.70 1824.46 1891.96 1913.74 1949.03 1982.82 2035.76 2468.59 2515.81 2515.92 2540.89 3923.49 3923.58 3949.41 3954.61 3964.70 3977.39 4002.54 4012.28 Zero-point correction= 0.124084 (Hartree/Particle) Thermal correction to Energy= 0.131217 Thermal correction to Enthalpy= 0.132161 Thermal correction to Gibbs Free Energy= 0.090796 Sum of electronic and zero-point Energies= 0.211375 Sum of electronic and thermal Energies= 0.218508 Sum of electronic and thermal Enthalpies= 0.219452 Sum of electronic and thermal Free Energies= 0.178086 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 82.340 27.505 87.061 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.837 Rotational 0.889 2.981 27.835 Vibrational 80.563 21.544 19.389 Vibration 1 0.593 1.987 9.010 Vibration 2 0.635 1.848 2.185 Vibration 3 0.718 1.601 1.226 Vibration 4 0.755 1.499 1.014 Vibration 5 0.775 1.447 0.923 Vibration 6 0.783 1.427 0.892 Vibration 7 0.830 1.309 0.728 Vibration 8 0.909 1.131 0.536 Vibration 9 0.933 1.082 0.492 Vibration 10 0.953 1.042 0.458 Q Log10(Q) Ln(Q) Total Bot 0.172551D-41 -41.763084 -96.163054 Total V=0 0.204871D+16 15.311480 35.255985 Vib (Bot) 0.153003D-54 -54.815301 -126.216895 Vib (Bot) 1 0.342535D+02 1.534705 3.533789 Vib (Bot) 2 0.102772D+01 0.011874 0.027341 Vib (Bot) 3 0.551807D+00 -0.258212 -0.594556 Vib (Bot) 4 0.465975D+00 -0.331638 -0.763624 Vib (Bot) 5 0.430286D+00 -0.366243 -0.843306 Vib (Bot) 6 0.418259D+00 -0.378555 -0.871654 Vib (Bot) 7 0.355111D+00 -0.449636 -1.035326 Vib (Bot) 8 0.282224D+00 -0.549406 -1.265055 Vib (Bot) 9 0.265281D+00 -0.576294 -1.326966 Vib (Bot) 10 0.252253D+00 -0.598163 -1.377322 Vib (V=0) 0.181661D+03 2.259263 5.202144 Vib (V=0) 1 0.347571D+02 1.541044 3.548385 Vib (V=0) 2 0.164289D+01 0.215609 0.496459 Vib (V=0) 3 0.124464D+01 0.095044 0.218848 Vib (V=0) 4 0.118347D+01 0.073158 0.168452 Vib (V=0) 5 0.115966D+01 0.064329 0.148123 Vib (V=0) 6 0.115187D+01 0.061405 0.141391 Vib (V=0) 7 0.111327D+01 0.046602 0.107304 Vib (V=0) 8 0.107415D+01 0.031066 0.071531 Vib (V=0) 9 0.106602D+01 0.027764 0.063928 Vib (V=0) 10 0.106003D+01 0.025317 0.058296 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.417251D+08 7.620397 17.546613 Rotational 0.270284D+06 5.431820 12.507228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000997 0.000002164 0.000000441 2 6 -0.000002698 -0.000004124 0.000000213 3 6 0.000003729 -0.000000919 0.000002856 4 6 0.000002285 0.000004774 0.000000502 5 6 -0.000002837 0.000000321 -0.000001640 6 6 -0.000000535 -0.000000557 -0.000001221 7 1 -0.000000995 -0.000000292 -0.000000744 8 1 -0.000000222 -0.000000261 0.000000952 9 1 0.000000418 0.000000378 -0.000001876 10 6 0.000000533 0.000003100 0.000000284 11 6 -0.000001647 -0.000006359 0.000000523 12 1 0.000000505 -0.000000479 -0.000001093 13 1 0.000000760 0.000000259 0.000001015 14 1 0.000000564 0.000001025 -0.000000232 15 1 0.000000502 0.000000789 0.000000905 16 1 -0.000001357 0.000000180 -0.000000885 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006359 RMS 0.000001845 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003803 RMS 0.000001251 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00002 0.00749 0.00976 0.01696 0.01841 Eigenvalues --- 0.02030 0.02121 0.02310 0.02338 0.02894 Eigenvalues --- 0.03045 0.04437 0.04448 0.08569 0.08590 Eigenvalues --- 0.10410 0.10592 0.10775 0.10935 0.11210 Eigenvalues --- 0.11225 0.14609 0.14737 0.15350 0.16555 Eigenvalues --- 0.18514 0.26235 0.26377 0.26901 0.26946 Eigenvalues --- 0.27528 0.27962 0.28032 0.28087 0.37883 Eigenvalues --- 0.38725 0.39902 0.42609 0.66343 0.71790 Eigenvalues --- 0.75015 0.76601 Angle between quadratic step and forces= 87.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00608018 RMS(Int)= 0.00000844 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000193 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R2 2.75558 0.00000 0.00000 -0.00001 -0.00001 2.75557 R3 2.05732 0.00000 0.00000 0.00000 0.00000 2.05732 R4 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R5 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R6 2.81088 0.00000 0.00000 0.00001 0.00001 2.81088 R7 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R8 2.78435 0.00000 0.00000 0.00000 0.00000 2.78435 R9 2.53902 0.00000 0.00000 0.00000 0.00000 2.53902 R10 2.54499 0.00000 0.00000 0.00000 0.00000 2.54499 R11 2.05986 0.00000 0.00000 0.00000 0.00000 2.05986 R12 2.05733 0.00000 0.00000 0.00000 0.00000 2.05732 R13 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 R14 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R15 2.04082 0.00000 0.00000 0.00000 0.00000 2.04082 R16 2.03996 0.00000 0.00000 0.00000 0.00000 2.03996 A1 2.10622 0.00000 0.00000 0.00001 0.00001 2.10623 A2 2.12943 0.00000 0.00000 -0.00001 -0.00001 2.12942 A3 2.04754 0.00000 0.00000 0.00000 0.00000 2.04754 A4 2.13219 0.00000 0.00000 0.00001 0.00000 2.13219 A5 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A6 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A7 2.04475 0.00000 0.00000 0.00002 0.00001 2.04476 A8 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A9 2.14232 0.00000 0.00000 -0.00001 -0.00001 2.14231 A10 2.04475 0.00000 0.00000 0.00002 0.00002 2.04476 A11 2.14232 0.00000 0.00000 -0.00002 -0.00001 2.14231 A12 2.09612 0.00000 0.00000 -0.00001 0.00000 2.09612 A13 2.13219 0.00000 0.00000 0.00001 0.00001 2.13219 A14 2.03050 0.00000 0.00000 0.00000 0.00000 2.03050 A15 2.12050 0.00000 0.00000 -0.00001 -0.00001 2.12049 A16 2.10623 0.00000 0.00000 0.00000 0.00000 2.10623 A17 2.04753 0.00000 0.00000 0.00000 0.00000 2.04754 A18 2.12942 0.00000 0.00000 0.00000 0.00000 2.12942 A19 2.15343 0.00000 0.00000 -0.00001 -0.00001 2.15342 A20 2.15867 0.00000 0.00000 -0.00001 -0.00001 2.15867 A21 1.97108 0.00000 0.00000 0.00002 0.00002 1.97110 A22 2.15865 0.00000 0.00000 0.00001 0.00001 2.15867 A23 2.15341 0.00000 0.00000 0.00001 0.00001 2.15342 A24 1.97112 0.00000 0.00000 -0.00002 -0.00002 1.97110 D1 0.00049 0.00000 0.00000 -0.00036 -0.00036 0.00014 D2 3.14135 0.00000 0.00000 0.00021 0.00021 3.14155 D3 -3.14100 0.00000 0.00000 -0.00044 -0.00044 -3.14144 D4 -0.00015 0.00000 0.00000 0.00013 0.00013 -0.00002 D5 0.00332 0.00000 0.00000 -0.00252 -0.00252 0.00080 D6 -3.13834 0.00000 0.00000 -0.00248 -0.00248 -3.14082 D7 -3.13837 0.00000 0.00000 -0.00245 -0.00245 -3.14082 D8 0.00316 0.00000 0.00000 -0.00240 -0.00240 0.00076 D9 -0.00772 0.00000 0.00000 0.00584 0.00584 -0.00188 D10 3.13299 0.00000 0.00000 0.00651 0.00651 3.13950 D11 3.13458 0.00000 0.00000 0.00531 0.00531 3.13988 D12 -0.00790 0.00000 0.00000 0.00597 0.00597 -0.00193 D13 0.01099 0.00000 0.00000 -0.00834 -0.00834 0.00265 D14 -3.12965 0.00000 0.00000 -0.00907 -0.00907 -3.13872 D15 -3.12970 0.00000 0.00000 -0.00902 -0.00902 -3.13872 D16 0.01285 0.00000 0.00000 -0.00975 -0.00975 0.00310 D17 0.00101 0.00000 0.00000 -0.00076 -0.00076 0.00025 D18 -3.14028 0.00000 0.00000 -0.00099 -0.00099 -3.14127 D19 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D20 0.00038 0.00000 0.00000 -0.00029 -0.00029 0.00009 D21 -0.00784 0.00000 0.00000 0.00596 0.00596 -0.00188 D22 3.13444 0.00000 0.00000 0.00545 0.00545 3.13988 D23 3.13283 0.00000 0.00000 0.00667 0.00667 3.13950 D24 -0.00808 0.00000 0.00000 0.00615 0.00615 -0.00193 D25 0.00034 0.00000 0.00000 -0.00025 -0.00025 0.00009 D26 -3.14156 0.00000 0.00000 -0.00002 -0.00002 -3.14158 D27 -3.14027 0.00000 0.00000 -0.00100 -0.00100 -3.14127 D28 0.00101 0.00000 0.00000 -0.00077 -0.00077 0.00025 D29 0.00062 0.00000 0.00000 -0.00048 -0.00048 0.00014 D30 -3.14091 0.00000 0.00000 -0.00053 -0.00053 -3.14144 D31 3.14149 0.00000 0.00000 0.00006 0.00006 3.14155 D32 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.017410 0.001800 NO RMS Displacement 0.006080 0.001200 NO Predicted change in Energy=-6.356549D-09 Optimization completed on the basis of negligible forces. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3468 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4582 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0887 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4734 -DE/DX = 0.0 ! ! R5 R(2,9) 1.09 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4875 -DE/DX = 0.0 ! ! R7 R(3,10) 1.3436 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4734 -DE/DX = 0.0 ! ! R9 R(4,11) 1.3436 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3468 -DE/DX = 0.0 ! ! R11 R(5,12) 1.09 -DE/DX = 0.0 ! ! R12 R(6,13) 1.0887 -DE/DX = 0.0 ! ! R13 R(7,10) 1.0795 -DE/DX = 0.0 ! ! R14 R(10,16) 1.08 -DE/DX = 0.0 ! ! R15 R(11,14) 1.08 -DE/DX = 0.0 ! ! R16 R(11,15) 1.0795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.6775 -DE/DX = 0.0 ! ! A2 A(2,1,8) 122.0073 -DE/DX = 0.0 ! ! A3 A(6,1,8) 117.3152 -DE/DX = 0.0 ! ! A4 A(1,2,3) 122.1655 -DE/DX = 0.0 ! ! A5 A(1,2,9) 121.4957 -DE/DX = 0.0 ! ! A6 A(3,2,9) 116.3388 -DE/DX = 0.0 ! ! A7 A(2,3,4) 117.1556 -DE/DX = 0.0 ! ! A8 A(2,3,10) 120.0987 -DE/DX = 0.0 ! ! A9 A(4,3,10) 122.7458 -DE/DX = 0.0 ! ! A10 A(3,4,5) 117.1553 -DE/DX = 0.0 ! ! A11 A(3,4,11) 122.7459 -DE/DX = 0.0 ! ! A12 A(5,4,11) 120.0987 -DE/DX = 0.0 ! ! A13 A(4,5,6) 122.1653 -DE/DX = 0.0 ! ! A14 A(4,5,12) 116.339 -DE/DX = 0.0 ! ! A15 A(6,5,12) 121.4957 -DE/DX = 0.0 ! ! A16 A(1,6,5) 120.678 -DE/DX = 0.0 ! ! A17 A(1,6,13) 117.3151 -DE/DX = 0.0 ! ! A18 A(5,6,13) 122.0069 -DE/DX = 0.0 ! ! A19 A(3,10,7) 123.3825 -DE/DX = 0.0 ! ! A20 A(3,10,16) 123.6829 -DE/DX = 0.0 ! ! A21 A(7,10,16) 112.9346 -DE/DX = 0.0 ! ! A22 A(4,11,14) 123.6818 -DE/DX = 0.0 ! ! A23 A(4,11,15) 123.3814 -DE/DX = 0.0 ! ! A24 A(14,11,15) 112.9368 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0283 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.9858 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -179.966 -DE/DX = 0.0 ! ! D4 D(8,1,2,9) -0.0085 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.1901 -DE/DX = 0.0 ! ! D6 D(2,1,6,13) -179.8134 -DE/DX = 0.0 ! ! D7 D(8,1,6,5) -179.8152 -DE/DX = 0.0 ! ! D8 D(8,1,6,13) 0.1812 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -0.4423 -DE/DX = 0.0 ! ! D10 D(1,2,3,10) 179.5072 -DE/DX = 0.0 ! ! D11 D(9,2,3,4) 179.5981 -DE/DX = 0.0 ! ! D12 D(9,2,3,10) -0.4524 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.6296 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) -179.3159 -DE/DX = 0.0 ! ! D15 D(10,3,4,5) -179.3184 -DE/DX = 0.0 ! ! D16 D(10,3,4,11) 0.7361 -DE/DX = 0.0 ! ! D17 D(2,3,10,7) 0.0579 -DE/DX = 0.0 ! ! D18 D(2,3,10,16) -179.9248 -DE/DX = 0.0 ! ! D19 D(4,3,10,7) -179.9956 -DE/DX = 0.0 ! ! D20 D(4,3,10,16) 0.0217 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) -0.4492 -DE/DX = 0.0 ! ! D22 D(3,4,5,12) 179.59 -DE/DX = 0.0 ! ! D23 D(11,4,5,6) 179.4978 -DE/DX = 0.0 ! ! D24 D(11,4,5,12) -0.463 -DE/DX = 0.0 ! ! D25 D(3,4,11,14) 0.0195 -DE/DX = 0.0 ! ! D26 D(3,4,11,15) -179.9979 -DE/DX = 0.0 ! ! D27 D(5,4,11,14) -179.9244 -DE/DX = 0.0 ! ! D28 D(5,4,11,15) 0.0581 -DE/DX = 0.0 ! ! D29 D(4,5,6,1) 0.0355 -DE/DX = 0.0 ! ! D30 D(4,5,6,13) -179.9608 -DE/DX = 0.0 ! ! D31 D(12,5,6,1) 179.9943 -DE/DX = 0.0 ! ! 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32,0.00000164,0.00000054,0.00000056,0.00000122,0.00000100,0.00000029,0 .00000074,0.00000022,0.00000026,-0.00000095,-0.00000042,-0.00000038,0. 00000188,-0.00000053,-0.00000310,-0.00000028,0.00000165,0.00000636,-0. 00000052,-0.00000050,0.00000048,0.00000109,-0.00000076,-0.00000026,-0. 00000101,-0.00000056,-0.00000102,0.00000023,-0.00000050,-0.00000079,-0 .00000090,0.00000136,-0.00000018,0.00000089|||@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 16:33:16 2017.