Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14932. 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 05-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1. chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=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; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5 0.67568 0. C -1.54484 2.11539 -0.00174 C -0.74061 2.84949 0.80743 C 1.20991 2.15203 0.04008 C 1.24933 0.79633 0.03995 C -0.64973 -0.00419 0.80985 H -2.05578 0.16375 -0.78571 H -2.13087 2.58954 -0.78932 H -0.66125 3.92424 0.71295 H 0.9736 2.7182 -0.85222 H 1.04867 0.21821 -0.85359 H -0.27017 0.40171 1.74177 H 1.72451 0.23423 0.83383 H 1.64786 2.74096 0.83566 H -0.33451 2.4699 1.73911 H -0.50477 -1.07258 0.7188 Add virtual bond connecting atoms C3 and C4 Dist= 4.17D+00. Add virtual bond connecting atoms C6 and C5 Dist= 4.16D+00. Add virtual bond connecting atoms H12 and C5 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H13 Dist= 4.15D+00. Add virtual bond connecting atoms H15 and C4 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3568 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3566 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0902 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.209 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0818 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0849 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3563 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0829 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0824 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.318 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.2 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.083 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3153 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0826 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.085 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.082 calculate D2E/DX2 analytically ! ! R19 R(12,13) 2.198 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.4028 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 116.9137 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.9566 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 121.4451 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 116.8926 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.9447 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 98.3604 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 121.9371 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 123.0097 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.6246 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 113.2748 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 109.9562 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 85.8985 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 85.9948 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 121.93 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 122.1529 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 99.0048 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 114.1726 calculate D2E/DX2 analytically ! ! A19 A(10,4,15) 112.7615 calculate D2E/DX2 analytically ! ! A20 A(14,4,15) 69.8929 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 109.7911 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 121.8894 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 98.6975 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 122.1196 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 86.2475 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 86.1772 calculate D2E/DX2 analytically ! ! A27 A(11,5,12) 113.1945 calculate D2E/DX2 analytically ! ! A28 A(11,5,13) 114.1537 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 98.6118 calculate D2E/DX2 analytically ! ! A30 A(1,6,12) 122.9842 calculate D2E/DX2 analytically ! ! A31 A(1,6,16) 121.9028 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 102.3687 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.2524 calculate D2E/DX2 analytically ! ! A34 A(6,12,13) 86.2249 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.1061 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.2728 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.4246 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) -0.0457 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -60.5226 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 25.6067 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -170.9775 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 109.4067 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -164.4641 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -1.0483 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 60.2768 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 170.8817 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -25.336 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -109.7146 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.8902 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 164.6726 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -51.9374 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 70.6153 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -174.7669 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -177.4466 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -54.8938 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 59.724 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) -0.15 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 98.0121 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -26.3514 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,13) -98.3276 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -98.0022 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.1599 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,12) -124.2036 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,13) 163.8203 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,6) 97.9252 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,11) -163.9127 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,12) 71.7238 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) -0.2523 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 26.0753 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) 124.2374 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,12) -0.1261 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,13) -72.1022 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 52.2384 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) 177.7184 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -70.3805 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,16) 55.0994 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 175.0774 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,16) -59.4426 calculate D2E/DX2 analytically ! ! D45 D(1,6,12,13) -118.2496 calculate D2E/DX2 analytically ! ! D46 D(13,6,12,5) 23.0789 calculate D2E/DX2 analytically ! ! D47 D(16,6,12,13) 77.0419 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500000 0.675676 0.000000 2 6 0 -1.544844 2.115389 -0.001744 3 6 0 -0.740613 2.849495 0.807431 4 6 0 1.209906 2.152031 0.040084 5 6 0 1.249333 0.796333 0.039951 6 6 0 -0.649726 -0.004188 0.809845 7 1 0 -2.055780 0.163747 -0.785705 8 1 0 -2.130871 2.589536 -0.789321 9 1 0 -0.661254 3.924238 0.712954 10 1 0 0.973599 2.718196 -0.852223 11 1 0 1.048673 0.218210 -0.853589 12 1 0 -0.270171 0.401706 1.741774 13 1 0 1.724510 0.234231 0.833833 14 1 0 1.647858 2.740964 0.835658 15 1 0 -0.334514 2.469902 1.739105 16 1 0 -0.504772 -1.072577 0.718797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.440412 0.000000 3 C 2.440103 1.356637 0.000000 4 C 3.086231 2.755311 2.209027 0.000000 5 C 2.752269 3.090157 2.960470 1.356271 0.000000 6 C 1.356846 2.439779 2.855131 2.949584 2.199999 7 H 1.090089 2.164384 3.388361 3.911509 3.464916 8 H 2.164229 1.090193 2.133076 3.469887 3.915233 9 H 3.430008 2.136225 1.081802 2.663590 3.726535 10 H 3.319166 2.725664 2.389605 1.082865 2.136717 11 H 2.726467 3.324343 3.589456 2.136425 1.083007 12 H 2.149725 2.757056 2.661951 2.854823 2.315345 13 H 3.359705 3.863369 3.594041 2.138413 1.082590 14 H 3.856520 3.359454 2.391102 1.082396 2.138589 15 H 2.757189 2.149682 1.084907 2.317962 2.862958 16 H 2.136244 3.429877 3.930156 3.714683 2.651517 6 7 8 9 10 6 C 0.000000 7 H 2.133300 0.000000 8 H 3.387997 2.426954 0.000000 9 H 3.929638 4.281585 2.489585 0.000000 10 H 3.578970 3.963177 3.107772 2.564578 0.000000 11 H 2.387684 3.105673 3.966966 4.371790 2.501113 12 H 1.085036 3.103736 3.828217 3.690481 3.693496 13 H 2.386297 4.113206 4.800631 4.395752 3.094630 14 H 3.579863 4.794559 4.116100 2.597536 1.817714 15 H 2.661579 3.828286 3.103893 1.809651 2.913381 16 H 1.082015 2.489508 4.281319 4.999268 4.361610 11 12 13 14 15 11 H 0.000000 12 H 2.917007 0.000000 13 H 1.817802 2.197989 0.000000 14 H 3.094651 3.157849 2.507905 0.000000 15 H 3.702079 2.069198 3.171328 2.195334 0.000000 16 H 2.559633 1.809704 2.586635 4.380704 3.690416 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.230035 0.756859 -0.292928 2 6 0 1.274880 -0.682854 -0.294672 3 6 0 0.470649 -1.416961 0.514503 4 6 0 -1.479870 -0.719498 -0.252844 5 6 0 -1.519298 0.636200 -0.252977 6 6 0 0.379760 1.436722 0.516917 7 1 0 1.785814 1.268788 -1.078633 8 1 0 1.860907 -1.157001 -1.082249 9 1 0 0.391291 -2.491704 0.420026 10 1 0 -1.243563 -1.285663 -1.145151 11 1 0 -1.318639 1.214323 -1.146517 12 1 0 0.000205 1.030828 1.448846 13 1 0 -1.994476 1.198302 0.540905 14 1 0 -1.917822 -1.308431 0.542730 15 1 0 0.064550 -1.037368 1.446177 16 1 0 0.234805 2.505111 0.425869 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3374605 3.7691207 2.4015991 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.324428490690 1.430256103000 -0.553553573411 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 2.409173190767 -1.290407120222 -0.556849255787 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 0.889397781905 -2.677667430159 0.972269887791 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 -2.796549827443 -1.359653950206 -0.477805791100 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 -2.871057774772 1.202243938815 -0.478057124676 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 0.717642632684 2.715011794930 0.976831686676 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 3.374699833185 2.397662415597 -2.038320844650 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 3.516604327085 -2.186414355571 -2.045154094346 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 0.739432365378 -4.708637463791 0.793734231934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.349993597906 -2.429550447280 -2.164021647557 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 H11 Shell 11 S 6 bf 29 - 29 -2.491866060328 2.294738333792 -2.166603013455 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 H12 Shell 12 S 6 bf 30 - 30 0.000388143811 1.947982815776 2.737922271970 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 31 - 31 -3.769012880530 2.264462176418 1.022162437152 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 32 - 32 -3.624158421735 -2.472576584876 1.025611187344 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 33 - 33 0.121981408845 -1.960341131953 2.732878592921 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 34 - 34 0.443717919203 4.733974224937 0.804775901729 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6248161122 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.108339442722 A.U. after 15 cycles NFock= 14 Conv=0.55D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.42D-04 Max=4.74D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.58D-05 Max=6.62D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.26D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.41D-06 Max=2.19D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.79D-07 Max=3.77D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=7.36D-08 Max=8.32D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.51D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.16D-09 Max=9.73D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (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 -- -1.05869 -0.95782 -0.93337 -0.80523 -0.75247 Alpha occ. eigenvalues -- -0.66037 -0.62067 -0.58878 -0.53670 -0.51510 Alpha occ. eigenvalues -- -0.50757 -0.46087 -0.45531 -0.43924 -0.42897 Alpha occ. eigenvalues -- -0.33549 -0.33333 Alpha virt. eigenvalues -- 0.01646 0.03806 0.09249 0.17671 0.19507 Alpha virt. eigenvalues -- 0.20993 0.21530 0.21695 0.21984 0.22180 Alpha virt. eigenvalues -- 0.22883 0.23609 0.23716 0.23875 0.24636 Alpha virt. eigenvalues -- 0.24639 0.24902 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05869 -0.95782 -0.93337 -0.80523 -0.75247 1 1 C 1S 0.41849 -0.29113 0.30313 -0.27970 0.17336 2 1PX -0.08653 -0.01315 -0.08954 -0.15422 0.01514 3 1PY -0.06085 0.05907 0.20424 0.19902 0.11146 4 1PZ 0.06364 -0.01603 0.07075 0.18354 0.00752 5 2 C 1S 0.41797 -0.29743 -0.29804 -0.27877 -0.17472 6 1PX -0.08972 -0.00763 0.07688 -0.14145 -0.02335 7 1PY 0.05558 -0.05530 0.21068 -0.20933 0.10990 8 1PZ 0.06368 -0.01768 -0.07023 0.18327 -0.00539 9 3 C 1S 0.35126 -0.11275 -0.46993 0.36184 -0.02922 10 1PX 0.03729 -0.10726 -0.05770 -0.06756 -0.15330 11 1PY 0.10124 -0.04584 0.00079 -0.08865 -0.03013 12 1PZ -0.06137 0.04237 0.06587 0.12217 0.06187 13 4 C 1S 0.27573 0.51163 -0.10913 -0.11807 0.40899 14 1PX 0.04184 -0.04020 -0.03003 0.04810 -0.01521 15 1PY 0.06681 0.15242 0.07316 -0.07613 -0.28892 16 1PZ 0.01228 -0.00243 -0.00886 0.05695 0.00176 17 5 C 1S 0.27638 0.51402 0.09698 -0.11579 -0.40896 18 1PX 0.04588 -0.03096 0.02713 0.04378 0.03303 19 1PY -0.06384 -0.15278 0.07860 0.08042 -0.28741 20 1PZ 0.01242 -0.00228 0.00934 0.05728 -0.00116 21 6 C 1S 0.35285 -0.10198 0.47147 0.36119 0.03076 22 1PX 0.04339 -0.10974 0.05993 -0.07331 0.15517 23 1PY -0.09847 0.03892 0.00437 0.08414 -0.02144 24 1PZ -0.06168 0.04075 -0.06641 0.12285 -0.06027 25 7 H 1S 0.13892 -0.11778 0.13769 -0.19418 0.11117 26 8 H 1S 0.13872 -0.12056 -0.13548 -0.19370 -0.11285 27 9 H 1S 0.12091 -0.02665 -0.22107 0.21523 0.01345 28 10 H 1S 0.11903 0.19288 -0.07762 -0.05165 0.27551 29 11 H 1S 0.11930 0.19466 0.07281 -0.05041 -0.27550 30 12 H 1S 0.16393 -0.00810 0.17139 0.23423 -0.04786 31 13 H 1S 0.11423 0.20782 0.06974 -0.00835 -0.29306 32 14 H 1S 0.11394 0.20609 -0.07468 -0.00981 0.29323 33 15 H 1S 0.16329 -0.01209 -0.17164 0.23425 0.05006 34 16 H 1S 0.12169 -0.02155 0.22151 0.21503 -0.01350 6 7 8 9 10 O O O O O Eigenvalues -- -0.66037 -0.62067 -0.58878 -0.53670 -0.51510 1 1 C 1S 0.27867 -0.00470 0.02466 -0.01695 -0.01312 2 1PX 0.06552 0.11521 0.19590 0.16960 0.13636 3 1PY 0.16009 0.30832 -0.03196 -0.27708 0.01291 4 1PZ -0.12112 -0.22907 -0.14369 -0.18659 -0.05284 5 2 C 1S -0.27854 -0.00354 0.02349 -0.01621 -0.01657 6 1PX -0.07496 0.13443 0.19258 0.15149 0.14580 7 1PY 0.15399 -0.30054 0.04508 0.28739 -0.00467 8 1PZ 0.12047 -0.23068 -0.14290 -0.18576 -0.06567 9 3 C 1S 0.24326 0.06083 -0.00763 -0.00401 0.03286 10 1PX -0.15384 0.03757 -0.07993 -0.25477 -0.01371 11 1PY -0.12721 -0.34988 -0.10448 -0.05577 -0.07638 12 1PZ 0.25136 -0.15479 0.14813 0.28964 0.16025 13 4 C 1S -0.14490 0.01665 -0.00423 -0.02421 0.01126 14 1PX 0.02034 -0.00172 -0.18778 0.13038 0.07204 15 1PY 0.09965 -0.07491 -0.04943 -0.20684 0.56284 16 1PZ 0.04055 -0.13484 0.43569 -0.21024 -0.04654 17 5 C 1S 0.14550 0.01416 -0.00413 -0.02415 0.01208 18 1PX -0.02672 -0.00550 -0.19071 0.11790 0.10556 19 1PY 0.09811 0.07307 0.03859 0.21405 -0.55760 20 1PZ -0.04372 -0.13450 0.43574 -0.20989 -0.04380 21 6 C 1S -0.24278 0.06221 -0.00868 -0.00393 0.03579 22 1PX 0.16129 0.01539 -0.08615 -0.25788 -0.01346 23 1PY -0.11485 0.35288 0.09863 0.04128 0.04553 24 1PZ -0.25286 -0.15261 0.14799 0.28903 0.16644 25 7 H 1S 0.25590 0.23840 0.14070 0.06073 0.07883 26 8 H 1S -0.25482 0.23966 0.13928 0.06102 0.08725 27 9 H 1S 0.19361 0.26289 0.06263 0.04049 0.05784 28 10 H 1S -0.12199 0.11339 -0.24466 0.20129 -0.17444 29 11 H 1S 0.12385 0.11160 -0.24471 0.20100 -0.17583 30 12 H 1S -0.24388 -0.15166 0.10003 0.23128 0.11406 31 13 H 1S 0.07749 -0.02880 0.28178 -0.06016 -0.26048 32 14 H 1S -0.07847 -0.02736 0.28159 -0.06026 -0.26195 33 15 H 1S 0.24285 -0.15276 0.10066 0.23227 0.10305 34 16 H 1S -0.19205 0.26419 0.06197 0.04214 0.03708 11 12 13 14 15 O O O O O Eigenvalues -- -0.50757 -0.46087 -0.45531 -0.43924 -0.42897 1 1 C 1S -0.05637 0.07550 0.02167 0.05020 0.02072 2 1PX 0.16255 0.24616 0.31735 0.01913 0.11297 3 1PY 0.01761 0.02801 0.13571 -0.41691 -0.00802 4 1PZ -0.22536 -0.20979 0.28478 0.16944 -0.12597 5 2 C 1S 0.05560 -0.07467 0.02311 0.05066 -0.02032 6 1PX -0.15385 -0.23965 0.33136 -0.00549 -0.11227 7 1PY 0.00474 0.01042 -0.11642 0.41696 -0.01042 8 1PZ 0.22392 0.21750 0.27722 0.16829 0.12733 9 3 C 1S 0.05208 0.04292 -0.00089 0.00680 0.00140 10 1PX 0.06568 0.13108 0.30142 0.05573 0.11194 11 1PY 0.48609 -0.05585 0.02952 -0.32195 -0.06994 12 1PZ 0.08878 -0.30771 0.24360 -0.05774 -0.20208 13 4 C 1S 0.01525 0.00487 0.02013 0.00639 0.00392 14 1PX 0.00620 0.09044 -0.30171 -0.14787 -0.16873 15 1PY 0.01587 -0.00396 -0.06564 0.06012 -0.00847 16 1PZ 0.03273 -0.24589 -0.18145 -0.03413 0.39546 17 5 C 1S -0.01442 -0.00439 0.02011 0.00566 -0.00388 18 1PX -0.00156 -0.09823 -0.30386 -0.14559 0.16945 19 1PY -0.01874 -0.00656 0.04810 -0.06895 0.00176 20 1PZ -0.03532 0.24030 -0.18901 -0.03084 -0.39527 21 6 C 1S -0.05011 -0.04305 0.00022 0.00691 -0.00143 22 1PX -0.09475 -0.12012 0.30777 0.03780 -0.10765 23 1PY 0.48415 -0.06444 -0.01061 0.32673 -0.07363 24 1PZ -0.07800 0.31285 0.23823 -0.05921 0.20094 25 7 H 1S 0.15510 0.27888 0.03149 -0.23020 0.13953 26 8 H 1S -0.15019 -0.27890 0.03903 -0.22804 -0.14205 27 9 H 1S -0.33959 0.08256 -0.05853 0.27112 0.06523 28 10 H 1S -0.02597 0.18482 0.08451 -0.02475 -0.29175 29 11 H 1S 0.01498 -0.18155 0.09054 -0.02740 0.29208 30 12 H 1S -0.16279 0.23085 0.07115 -0.17449 0.16683 31 13 H 1S -0.03108 0.18017 0.02245 0.00340 -0.30124 32 14 H 1S 0.01553 -0.17944 0.02662 0.00085 0.30132 33 15 H 1S 0.16879 -0.22980 0.07518 -0.17223 -0.16855 34 16 H 1S 0.34172 -0.08348 -0.05716 0.27264 -0.06215 16 17 18 19 20 O O V V V Eigenvalues -- -0.33549 -0.33333 0.01646 0.03806 0.09249 1 1 C 1S 0.00557 0.00165 -0.00584 0.01558 0.05090 2 1PX 0.22920 0.32573 -0.28893 0.30012 0.33118 3 1PY 0.00584 0.04484 -0.05609 0.01054 0.00988 4 1PZ 0.17892 0.31892 -0.24397 0.23755 0.29675 5 2 C 1S 0.00551 0.00094 -0.00553 -0.01557 -0.05072 6 1PX 0.35041 -0.19416 -0.28425 -0.30964 -0.33078 7 1PY -0.00379 0.02569 0.03874 -0.00645 -0.01044 8 1PZ 0.30074 -0.20767 -0.23749 -0.24495 -0.29534 9 3 C 1S -0.05861 0.03032 -0.05470 0.01270 -0.03414 10 1PX 0.20528 -0.43330 0.47494 0.08803 0.34387 11 1PY -0.08540 0.10600 -0.10450 -0.00677 -0.07074 12 1PZ 0.06238 -0.27754 0.29982 0.06502 0.19244 13 4 C 1S 0.06903 -0.02401 0.02833 -0.04584 0.04110 14 1PX 0.48049 0.25919 0.14883 -0.53228 0.33784 15 1PY -0.07375 0.02016 -0.02336 0.03256 -0.02573 16 1PZ 0.17527 0.12843 0.06265 -0.20981 0.13850 17 5 C 1S 0.05207 0.05257 0.02670 0.04792 -0.04224 18 1PX 0.53947 -0.02115 0.12698 0.53301 -0.33776 19 1PY 0.08978 0.04855 0.03017 0.06567 -0.04619 20 1PZ 0.21452 -0.03640 0.05483 0.21177 -0.13971 21 6 C 1S -0.03964 -0.05416 -0.05520 -0.01435 0.03506 22 1PX -0.00999 0.46795 0.46843 -0.07133 -0.34207 23 1PY 0.02862 0.16111 0.13307 -0.00765 -0.09233 24 1PZ -0.06762 0.27538 0.30107 -0.05420 -0.19434 25 7 H 1S -0.00461 -0.04398 -0.02468 -0.00812 -0.00415 26 8 H 1S -0.02359 0.03771 -0.02495 0.00729 0.00469 27 9 H 1S 0.02552 -0.02684 0.00579 -0.00034 -0.01801 28 10 H 1S 0.04282 -0.05651 0.03166 0.02625 0.00169 29 11 H 1S 0.01250 0.06945 0.03288 -0.02559 -0.00205 30 12 H 1S -0.08280 -0.03437 0.01461 -0.05754 -0.01308 31 13 H 1S 0.00945 0.03511 0.03934 -0.03442 -0.00365 32 14 H 1S 0.02354 -0.02704 0.03755 0.03486 0.00334 33 15 H 1S -0.08873 -0.00530 0.01245 0.05729 0.01304 34 16 H 1S 0.01018 0.03524 0.00605 -0.00039 0.01832 21 22 23 24 25 V V V V V Eigenvalues -- 0.17671 0.19507 0.20993 0.21530 0.21695 1 1 C 1S -0.20877 0.02168 0.03549 -0.02391 -0.24634 2 1PX -0.03933 -0.27184 -0.01166 -0.02702 0.11375 3 1PY 0.58109 0.02126 0.02390 -0.01351 -0.14203 4 1PZ 0.02694 0.29551 0.01245 0.01639 -0.11227 5 2 C 1S 0.20936 0.02049 0.03551 0.02772 -0.24333 6 1PX 0.00196 -0.26895 -0.00979 0.02602 0.10382 7 1PY 0.58212 -0.04005 -0.02429 -0.01403 0.15128 8 1PZ -0.02457 0.29615 0.01195 -0.01468 -0.11156 9 3 C 1S 0.01367 -0.10131 -0.02925 -0.04997 0.13711 10 1PX 0.08261 -0.20011 -0.01118 0.01259 0.10682 11 1PY 0.19133 -0.03953 -0.05328 -0.00651 0.43050 12 1PZ 0.00360 0.30579 -0.01238 -0.04029 0.01209 13 4 C 1S 0.00523 0.00824 -0.02461 0.11431 0.01924 14 1PX -0.00073 0.00533 0.16408 0.04287 0.00949 15 1PY 0.00688 -0.00596 0.02647 0.60575 -0.01168 16 1PZ 0.00095 -0.00417 -0.39748 0.01236 -0.05475 17 5 C 1S -0.00504 0.00801 -0.02503 -0.11283 0.01700 18 1PX 0.00016 0.00520 0.16684 -0.07923 0.00779 19 1PY 0.00703 0.00593 -0.01653 0.60317 0.02183 20 1PZ -0.00074 -0.00432 -0.39930 -0.01196 -0.05564 21 6 C 1S -0.01398 -0.10170 -0.02913 0.04845 0.13842 22 1PX -0.09531 -0.20231 -0.01503 -0.01431 0.13411 23 1PY 0.18682 0.02549 0.05254 -0.00034 -0.42513 24 1PZ -0.00227 0.30685 -0.01149 0.04051 0.01183 25 7 H 1S -0.08272 0.35121 -0.02067 0.05304 0.11224 26 8 H 1S 0.08335 0.35151 -0.02105 -0.05460 0.11126 27 9 H 1S 0.24129 0.06720 -0.03217 0.02557 0.31708 28 10 H 1S 0.00000 -0.01428 -0.36506 0.22049 -0.07277 29 11 H 1S 0.00004 -0.01396 -0.36653 -0.22095 -0.07650 30 12 H 1S 0.08535 -0.25292 0.04052 -0.07082 -0.23186 31 13 H 1S -0.00414 0.00200 0.41290 -0.23311 0.03555 32 14 H 1S 0.00368 0.00174 0.41117 0.23068 0.03847 33 15 H 1S -0.08577 -0.25212 0.04122 0.07396 -0.22990 34 16 H 1S -0.24190 0.06836 -0.03238 -0.03142 0.31786 26 27 28 29 30 V V V V V Eigenvalues -- 0.21984 0.22180 0.22883 0.23609 0.23716 1 1 C 1S -0.32907 0.34998 -0.01850 0.09294 0.05498 2 1PX 0.24342 0.11875 0.07883 -0.06742 0.03289 3 1PY -0.08746 -0.03077 -0.04190 -0.26229 -0.01987 4 1PZ -0.19500 -0.16603 -0.10162 0.11180 -0.05189 5 2 C 1S 0.32908 -0.35214 -0.02267 -0.09869 -0.05828 6 1PX -0.23803 -0.11687 0.07575 0.08154 -0.03328 7 1PY -0.10299 -0.03706 0.04256 -0.25337 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0.45102 0.06523 28 10 H 1S 0.00483 0.01083 -0.09496 -0.02960 0.21496 29 11 H 1S -0.00544 -0.01117 -0.09601 0.03172 -0.21876 30 12 H 1S 0.21373 0.28691 -0.33507 -0.01510 -0.03050 31 13 H 1S -0.01225 0.01076 -0.06072 0.06533 -0.37325 32 14 H 1S 0.01270 -0.01021 -0.06002 -0.06376 0.37116 33 15 H 1S -0.21338 -0.28475 -0.33440 0.02197 0.03583 34 16 H 1S -0.08905 -0.04087 -0.37201 -0.44703 -0.06316 31 32 33 34 V V V V Eigenvalues -- 0.23875 0.24636 0.24639 0.24902 1 1 C 1S -0.30849 0.01158 0.00158 0.03650 2 1PX -0.04550 0.00973 0.03529 0.19086 3 1PY -0.24502 -0.00472 0.01082 0.05342 4 1PZ 0.11498 -0.00310 -0.02934 -0.25895 5 2 C 1S -0.30527 -0.00687 0.00868 -0.03561 6 1PX -0.06097 0.01950 0.02660 -0.19452 7 1PY 0.24635 -0.00963 -0.00089 0.04007 8 1PZ 0.11587 -0.01834 -0.01648 0.25989 9 3 C 1S 0.10707 0.04221 0.07422 -0.32534 10 1PX 0.14954 -0.01083 -0.03416 0.04114 11 1PY -0.13406 0.01722 0.01124 -0.10552 12 1PZ -0.24156 0.02061 0.04244 -0.16182 13 4 C 1S -0.03312 -0.04574 -0.37949 0.08080 14 1PX -0.00029 0.16263 -0.04751 0.00281 15 1PY 0.02656 0.14179 0.24735 -0.01711 16 1PZ -0.00013 -0.39511 0.22251 0.00650 17 5 C 1S -0.03728 -0.25655 -0.27851 -0.07473 18 1PX 0.00204 -0.13553 0.10773 -0.00265 19 1PY -0.02519 -0.10280 -0.26196 -0.01250 20 1PZ -0.00007 0.42514 -0.15292 -0.00681 21 6 C 1S 0.10390 0.03215 0.08607 0.32166 22 1PX 0.14116 -0.01946 -0.02978 -0.03327 23 1PY 0.13660 0.00059 -0.02350 -0.10756 24 1PZ -0.23943 0.02008 0.04566 0.16056 25 7 H 1S 0.38161 -0.01468 -0.03656 -0.26006 26 8 H 1S 0.38133 -0.01597 -0.02954 0.25992 27 9 H 1S -0.20252 -0.01152 -0.04525 0.10398 28 10 H 1S 0.03050 -0.22732 0.52058 -0.06195 29 11 H 1S 0.03256 0.54042 0.16516 0.05597 30 12 H 1S 0.17755 -0.04081 -0.11309 -0.39192 31 13 H 1S 0.03523 -0.10751 0.41834 0.07091 32 14 H 1S 0.03253 0.39064 0.19370 -0.07705 33 15 H 1S 0.17940 -0.05698 -0.09770 0.39584 34 16 H 1S -0.19429 -0.02799 -0.04055 -0.10200 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10230 2 1PX 0.05107 1.00497 3 1PY 0.02576 0.02320 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0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11745 17 5 C 1S 0.00000 1.11788 18 1PX 0.00000 0.00000 1.02466 19 1PY 0.00000 0.00000 0.00000 1.02749 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11725 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12340 22 1PX 0.00000 0.99508 23 1PY 0.00000 0.00000 1.09521 24 1PZ 0.00000 0.00000 0.00000 1.06794 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86290 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86304 27 9 H 1S 0.00000 0.86181 28 10 H 1S 0.00000 0.00000 0.85448 29 11 H 1S 0.00000 0.00000 0.00000 0.85457 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.84725 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86154 32 14 H 1S 0.00000 0.86157 33 15 H 1S 0.00000 0.00000 0.84716 34 16 H 1S 0.00000 0.00000 0.00000 0.86197 Gross orbital populations: 1 1 1 C 1S 1.10230 2 1PX 1.00497 3 1PY 0.99005 4 1PZ 1.04531 5 2 C 1S 1.10227 6 1PX 1.00714 7 1PY 0.98689 8 1PZ 1.04457 9 3 C 1S 1.12341 10 1PX 0.99746 11 1PY 1.09386 12 1PZ 1.06862 13 4 C 1S 1.11796 14 1PX 1.02461 15 1PY 1.02796 16 1PZ 1.11745 17 5 C 1S 1.11788 18 1PX 1.02466 19 1PY 1.02749 20 1PZ 1.11725 21 6 C 1S 1.12340 22 1PX 0.99508 23 1PY 1.09521 24 1PZ 1.06794 25 7 H 1S 0.86290 26 8 H 1S 0.86304 27 9 H 1S 0.86181 28 10 H 1S 0.85448 29 11 H 1S 0.85457 30 12 H 1S 0.84725 31 13 H 1S 0.86154 32 14 H 1S 0.86157 33 15 H 1S 0.84716 34 16 H 1S 0.86197 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142622 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.140868 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.283344 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287982 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.287282 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.281626 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.862898 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863038 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861810 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.854482 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.854567 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.847246 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861538 0.000000 0.000000 0.000000 14 H 0.000000 0.861572 0.000000 0.000000 15 H 0.000000 0.000000 0.847159 0.000000 16 H 0.000000 0.000000 0.000000 0.861966 Mulliken charges: 1 1 C -0.142622 2 C -0.140868 3 C -0.283344 4 C -0.287982 5 C -0.287282 6 C -0.281626 7 H 0.137102 8 H 0.136962 9 H 0.138190 10 H 0.145518 11 H 0.145433 12 H 0.152754 13 H 0.138462 14 H 0.138428 15 H 0.152841 16 H 0.138034 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005519 2 C -0.003906 3 C 0.007686 4 C -0.004035 5 C -0.003388 6 C 0.009162 APT charges: 1 1 C -0.142622 2 C -0.140868 3 C -0.283344 4 C -0.287982 5 C -0.287282 6 C -0.281626 7 H 0.137102 8 H 0.136962 9 H 0.138190 10 H 0.145518 11 H 0.145433 12 H 0.152754 13 H 0.138462 14 H 0.138428 15 H 0.152841 16 H 0.138034 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005519 2 C -0.003906 3 C 0.007686 4 C -0.004035 5 C -0.003388 6 C 0.009162 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3165 Y= -0.0037 Z= 0.1323 Tot= 0.3431 N-N= 1.436248161122D+02 E-N=-2.452287768577D+02 KE=-2.102420304386D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058687 -1.073703 2 O -0.957820 -0.974591 3 O -0.933369 -0.943630 4 O -0.805233 -0.816519 5 O -0.752470 -0.778579 6 O -0.660372 -0.681599 7 O -0.620672 -0.612266 8 O -0.588775 -0.586200 9 O -0.536702 -0.502238 10 O -0.515099 -0.490741 11 O -0.507567 -0.505136 12 O -0.460875 -0.479702 13 O -0.455310 -0.447439 14 O -0.439241 -0.446985 15 O -0.428968 -0.459657 16 O -0.335492 -0.355700 17 O -0.333335 -0.357415 18 V 0.016458 -0.262534 19 V 0.038061 -0.252268 20 V 0.092493 -0.219782 21 V 0.176707 -0.175750 22 V 0.195071 -0.201118 23 V 0.209930 -0.237606 24 V 0.215301 -0.160907 25 V 0.216948 -0.197189 26 V 0.219836 -0.165625 27 V 0.221800 -0.241931 28 V 0.228834 -0.244862 29 V 0.236088 -0.196174 30 V 0.237156 -0.235352 31 V 0.238746 -0.203349 32 V 0.246359 -0.204953 33 V 0.246387 -0.222560 34 V 0.249021 -0.209115 Total kinetic energy from orbitals=-2.102420304386D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.658 -0.474 56.856 -12.551 -0.405 25.991 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013636 0.000212170 0.000010001 2 6 0.000000469 -0.000119505 0.000039160 3 6 -0.017905860 0.006277306 0.006993480 4 6 0.017955675 -0.006390993 -0.007023704 5 6 0.017797180 0.007630405 -0.007174150 6 6 -0.017803613 -0.007635904 0.007251204 7 1 0.000015143 -0.000028053 -0.000009828 8 1 0.000007543 0.000028556 0.000008467 9 1 -0.000007595 0.000011916 -0.000001965 10 1 0.000003396 -0.000001440 -0.000015701 11 1 -0.000023681 -0.000015314 -0.000012973 12 1 -0.000000579 0.000025007 -0.000014399 13 1 -0.000024014 -0.000000069 -0.000008880 14 1 0.000011436 -0.000003483 -0.000021048 15 1 -0.000001405 0.000008386 -0.000019715 16 1 -0.000037730 0.000001018 0.000000050 ------------------------------------------------------------------- Cartesian Forces: Max 0.017955675 RMS 0.005908807 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016550987 RMS 0.002545700 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01674 0.00178 0.00612 0.00852 0.01035 Eigenvalues --- 0.01176 0.01376 0.01506 0.01607 0.01913 Eigenvalues --- 0.02111 0.02345 0.02541 0.02651 0.03185 Eigenvalues --- 0.03406 0.04049 0.04457 0.05073 0.05506 Eigenvalues --- 0.05984 0.06007 0.07006 0.08176 0.09284 Eigenvalues --- 0.10755 0.10974 0.12150 0.21800 0.22674 Eigenvalues --- 0.24384 0.26083 0.26423 0.27106 0.27207 Eigenvalues --- 0.27328 0.27689 0.27902 0.40333 0.60426 Eigenvalues --- 0.61901 0.69551 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D6 D16 1 -0.52335 -0.49283 -0.24583 0.22005 -0.19276 D30 D32 D9 A34 D45 1 -0.18318 0.17824 0.17094 -0.15668 -0.13737 RFO step: Lambda0=1.403537294D-02 Lambda=-3.87346519D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.624 Iteration 1 RMS(Cart)= 0.02601551 RMS(Int)= 0.00146810 Iteration 2 RMS(Cart)= 0.00116230 RMS(Int)= 0.00083630 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00083630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72198 0.00097 0.00000 -0.03236 -0.03222 2.68977 R2 2.56407 0.00070 0.00000 0.02381 0.02383 2.58790 R3 2.05997 0.00001 0.00000 -0.00099 -0.00099 2.05898 R4 2.56367 0.00040 0.00000 0.02333 0.02345 2.58712 R5 2.06017 0.00000 0.00000 -0.00105 -0.00105 2.05912 R6 4.17446 0.01655 0.00000 -0.15536 -0.15522 4.01924 R7 2.04431 0.00001 0.00000 0.00132 0.00132 2.04563 R8 2.05018 -0.00077 0.00000 -0.00011 0.00036 2.05054 R9 2.56298 -0.00116 0.00000 0.02738 0.02723 2.59021 R10 2.04632 0.00001 0.00000 0.00102 0.00102 2.04734 R11 2.04543 -0.00001 0.00000 0.00065 0.00065 2.04608 R12 4.38031 0.00342 0.00000 -0.00506 -0.00533 4.37498 R13 4.15740 0.01512 0.00000 -0.15445 -0.15481 4.00259 R14 2.04659 0.00002 0.00000 0.00130 0.00130 2.04789 R15 4.37537 0.00372 0.00000 -0.01098 -0.01099 4.36437 R16 2.04580 -0.00109 0.00000 0.00008 0.00026 2.04606 R17 2.05042 -0.00005 0.00000 0.00002 0.00057 2.05099 R18 2.04471 -0.00001 0.00000 0.00126 0.00126 2.04597 R19 4.15360 0.00191 0.00000 0.07140 0.07124 4.22483 A1 2.11888 0.00023 0.00000 -0.01275 -0.01336 2.10552 A2 2.04053 0.00000 0.00000 0.01698 0.01713 2.05766 A3 2.11109 -0.00014 0.00000 -0.00790 -0.00772 2.10337 A4 2.11962 -0.00004 0.00000 -0.01317 -0.01369 2.10593 A5 2.04016 0.00015 0.00000 0.01716 0.01729 2.05745 A6 2.11088 -0.00003 0.00000 -0.00769 -0.00757 2.10331 A7 1.71671 0.00335 0.00000 0.03315 0.03344 1.75015 A8 2.12820 -0.00004 0.00000 -0.01212 -0.01251 2.11569 A9 2.14692 0.00089 0.00000 -0.00898 -0.01105 2.13587 A10 1.79114 -0.00042 0.00000 -0.01661 -0.01673 1.77441 A11 1.97702 -0.00024 0.00000 -0.00145 -0.00325 1.97376 A12 1.91910 -0.00150 0.00000 -0.00117 -0.00149 1.91761 A13 1.49921 0.00104 0.00000 0.06559 0.06661 1.56582 A14 1.50089 0.00028 0.00000 0.04916 0.04970 1.55060 A15 2.12808 -0.00068 0.00000 -0.01694 -0.01903 2.10904 A16 2.13197 0.00077 0.00000 -0.01269 -0.01418 2.11779 A17 1.72796 -0.00014 0.00000 -0.00545 -0.00426 1.72370 A18 1.99269 -0.00001 0.00000 0.00057 -0.00307 1.98962 A19 1.96806 -0.00011 0.00000 0.07047 0.07023 2.03829 A20 1.21986 0.00039 0.00000 0.04591 0.04571 1.26557 A21 1.91622 -0.00045 0.00000 0.00462 0.00432 1.92053 A22 2.12737 -0.00074 0.00000 -0.01725 -0.01935 2.10803 A23 1.72260 0.00043 0.00000 0.00173 0.00260 1.72520 A24 2.13139 0.00122 0.00000 -0.01166 -0.01299 2.11840 A25 1.50530 0.00072 0.00000 0.06028 0.06125 1.56656 A26 1.50408 -0.00102 0.00000 0.04499 0.04544 1.54952 A27 1.97562 -0.00014 0.00000 0.06512 0.06498 2.04059 A28 1.99236 -0.00029 0.00000 -0.00007 -0.00344 1.98891 A29 1.72110 0.00313 0.00000 0.03288 0.03327 1.75437 A30 2.14648 0.00039 0.00000 -0.01072 -0.01317 2.13330 A31 2.12760 -0.00023 0.00000 -0.01378 -0.01426 2.11334 A32 1.78667 0.00004 0.00000 -0.00949 -0.00982 1.77685 A33 1.97663 0.00023 0.00000 0.00054 -0.00116 1.97547 A34 1.50491 0.00502 0.00000 -0.06190 -0.06124 1.44367 D1 -0.00185 0.00008 0.00000 -0.00170 -0.00166 -0.00351 D2 2.97182 0.00059 0.00000 -0.02687 -0.02688 2.94494 D3 -2.97447 -0.00049 0.00000 0.02320 0.02330 -2.95117 D4 -0.00080 0.00002 0.00000 -0.00197 -0.00191 -0.00271 D5 -1.05632 0.00129 0.00000 0.02417 0.02361 -1.03271 D6 0.44692 -0.00266 0.00000 0.12212 0.12184 0.56877 D7 -2.98412 -0.00093 0.00000 0.01768 0.01778 -2.96634 D8 1.90951 0.00190 0.00000 0.00063 0.00035 1.90986 D9 -2.87044 -0.00205 0.00000 0.09857 0.09859 -2.77185 D10 -0.01830 -0.00032 0.00000 -0.00586 -0.00548 -0.02377 D11 1.05203 -0.00141 0.00000 -0.01879 -0.01827 1.03376 D12 2.98245 0.00047 0.00000 -0.02026 -0.02011 2.96234 D13 -0.44220 0.00316 0.00000 -0.12121 -0.12084 -0.56304 D14 -1.91488 -0.00195 0.00000 0.00507 0.00526 -1.90962 D15 0.01554 -0.00008 0.00000 0.00360 0.00343 0.01896 D16 2.87408 0.00262 0.00000 -0.09735 -0.09730 2.77677 D17 -0.90648 0.00162 0.00000 0.00154 0.00138 -0.90510 D18 1.23247 0.00106 0.00000 0.00843 0.00758 1.24005 D19 -3.05026 0.00091 0.00000 -0.00366 -0.00305 -3.05331 D20 -3.09703 0.00053 0.00000 0.00769 0.00813 -3.08890 D21 -0.95808 -0.00002 0.00000 0.01458 0.01433 -0.94374 D22 1.04238 -0.00017 0.00000 0.00249 0.00370 1.04608 D23 -0.00262 -0.00021 0.00000 0.00309 0.00311 0.00049 D24 1.71063 0.00005 0.00000 0.07448 0.07428 1.78492 D25 -0.45992 0.00033 0.00000 -0.00286 -0.00236 -0.46228 D26 -1.71614 0.00084 0.00000 -0.05171 -0.05132 -1.76746 D27 -1.71046 -0.00020 0.00000 -0.07124 -0.07104 -1.78150 D28 0.00279 0.00006 0.00000 0.00016 0.00013 0.00293 D29 -2.16776 0.00034 0.00000 -0.07719 -0.07651 -2.24427 D30 2.85920 0.00085 0.00000 -0.12603 -0.12548 2.73373 D31 1.70912 -0.00054 0.00000 0.05874 0.05838 1.76749 D32 -2.86082 -0.00027 0.00000 0.13013 0.12955 -2.73127 D33 1.25182 0.00000 0.00000 0.05279 0.05291 1.30473 D34 -0.00440 0.00051 0.00000 0.00394 0.00394 -0.00046 D35 0.45510 -0.00088 0.00000 0.00730 0.00685 0.46195 D36 2.16835 -0.00062 0.00000 0.07869 0.07802 2.24637 D37 -0.00220 -0.00034 0.00000 0.00135 0.00138 -0.00082 D38 -1.25842 0.00017 0.00000 -0.04750 -0.04759 -1.30601 D39 0.91173 -0.00141 0.00000 -0.00786 -0.00767 0.90406 D40 3.10177 -0.00046 0.00000 -0.01358 -0.01394 3.08783 D41 -1.22837 -0.00082 0.00000 -0.01327 -0.01260 -1.24097 D42 0.96167 0.00012 0.00000 -0.01899 -0.01887 0.94280 D43 3.05568 -0.00056 0.00000 -0.00234 -0.00258 3.05310 D44 -1.03747 0.00038 0.00000 -0.00806 -0.00885 -1.04632 D45 -2.06385 0.00017 0.00000 -0.07910 -0.07859 -2.14244 D46 0.40280 -0.00068 0.00000 -0.00272 -0.00295 0.39985 D47 1.34464 -0.00135 0.00000 0.01919 0.01981 1.36445 Item Value Threshold Converged? Maximum Force 0.016551 0.000450 NO RMS Force 0.002546 0.000300 NO Maximum Displacement 0.083258 0.001800 NO RMS Displacement 0.026184 0.001200 NO Predicted change in Energy= 5.531978D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.513157 0.683109 0.002468 2 6 0 -1.556784 2.105803 0.000904 3 6 0 -0.709048 2.831154 0.794312 4 6 0 1.169187 2.160119 0.055660 5 6 0 1.208264 0.789996 0.058202 6 6 0 -0.619374 0.013177 0.794781 7 1 0 -2.072514 0.155107 -0.769212 8 1 0 -2.145388 2.596736 -0.773588 9 1 0 -0.617196 3.904040 0.683488 10 1 0 0.998144 2.709153 -0.862529 11 1 0 1.071414 0.229575 -0.859184 12 1 0 -0.302175 0.394754 1.760047 13 1 0 1.727297 0.242300 0.834689 14 1 0 1.655928 2.738821 0.830587 15 1 0 -0.366880 2.472222 1.759469 16 1 0 -0.466384 -1.053182 0.686756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.423363 0.000000 3 C 2.426460 1.369047 0.000000 4 C 3.062574 2.727062 2.126890 0.000000 5 C 2.724089 3.062698 2.895560 1.370682 0.000000 6 C 1.369458 2.426532 2.819403 2.890434 2.118079 7 H 1.089567 2.159692 3.385982 3.899886 3.442558 8 H 2.159618 1.089637 2.139238 3.444517 3.899124 9 H 3.411881 2.140655 1.082499 2.574217 3.663408 10 H 3.340615 2.763549 2.382123 1.083405 2.138939 11 H 2.761910 3.341767 3.559818 2.138574 1.083696 12 H 2.153767 2.756141 2.652213 2.861180 2.309528 13 H 3.374529 3.866915 3.555218 2.143922 1.082727 14 H 3.867148 3.377959 2.367055 1.082739 2.143572 15 H 2.757160 2.154689 1.085098 2.315140 2.864484 16 H 2.139787 3.411531 3.893394 3.660420 2.568429 6 7 8 9 10 6 C 0.000000 7 H 2.139587 0.000000 8 H 3.385746 2.442720 0.000000 9 H 3.892455 4.275837 2.483443 0.000000 10 H 3.554058 3.995096 3.146799 2.535201 0.000000 11 H 2.375120 3.146097 3.994821 4.328156 2.480662 12 H 1.085336 3.096560 3.829552 3.684197 3.731645 13 H 2.358168 4.125369 4.809118 4.350615 3.081814 14 H 3.550693 4.810012 4.128386 2.558606 1.816646 15 H 2.653541 3.830462 3.097576 1.808451 2.965519 16 H 1.082680 2.481826 4.274758 4.959516 4.324383 11 12 13 14 15 11 H 0.000000 12 H 2.962162 0.000000 13 H 1.816466 2.235685 0.000000 14 H 3.081119 3.192603 2.497545 0.000000 15 H 3.735706 2.078475 3.195833 2.241796 0.000000 16 H 2.529865 1.809817 2.551939 4.347894 3.686338 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.253806 0.728283 -0.278269 2 6 0 1.273502 -0.694944 -0.279371 3 6 0 0.405184 -1.405789 0.504856 4 6 0 -1.453429 -0.703377 -0.253983 5 6 0 -1.469471 0.667210 -0.251855 6 6 0 0.362940 1.413297 0.504374 7 1 0 1.830248 1.246662 -1.043875 8 1 0 1.862071 -1.195848 -1.047479 9 1 0 0.296491 -2.476998 0.393042 10 1 0 -1.281768 -1.255372 -1.170280 11 1 0 -1.313337 1.225088 -1.167711 12 1 0 0.028986 1.037281 1.466165 13 1 0 -1.987548 1.223698 0.518998 14 1 0 -1.958157 -1.273671 0.515651 15 1 0 0.058728 -1.040981 1.466272 16 1 0 0.229087 2.482060 0.394712 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4126562 3.8581545 2.4491575 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1122065107 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 0.000141 0.005502 0.008260 Ang= 1.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112974770438 A.U. after 15 cycles NFock= 14 Conv=0.56D-08 -V/T= 1.0054 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 -0.002068138 0.005990300 -0.003184429 2 6 -0.001696267 -0.006027618 -0.003034451 3 6 -0.003015018 0.005385151 0.004741135 4 6 0.006275048 0.003028827 -0.002744707 5 6 0.006466968 -0.002736243 -0.003073334 6 6 -0.003392224 -0.005541616 0.005027897 7 1 -0.000325357 0.000094146 0.000133386 8 1 -0.000362931 -0.000112032 0.000172922 9 1 -0.000272339 0.000200005 0.000109811 10 1 -0.000639829 0.000374761 -0.000005209 11 1 -0.000524105 -0.000384825 -0.000055942 12 1 -0.000193597 0.000173207 0.000525554 13 1 0.000164616 -0.000082778 0.000390159 14 1 -0.000138376 0.000153488 0.000366724 15 1 -0.000212284 -0.000334522 0.000459548 16 1 -0.000066166 -0.000180251 0.000170935 ------------------------------------------------------------------- Cartesian Forces: Max 0.006466968 RMS 0.002677730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005333934 RMS 0.001222934 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.03815 0.00178 0.00621 0.00852 0.01036 Eigenvalues --- 0.01195 0.01386 0.01508 0.01608 0.01912 Eigenvalues --- 0.02110 0.02339 0.02620 0.02670 0.03181 Eigenvalues --- 0.03407 0.04048 0.04601 0.05071 0.05503 Eigenvalues --- 0.05980 0.06089 0.06998 0.08145 0.09318 Eigenvalues --- 0.10749 0.10969 0.12144 0.21774 0.22655 Eigenvalues --- 0.24370 0.26082 0.26421 0.27102 0.27205 Eigenvalues --- 0.27324 0.27688 0.27901 0.40100 0.60417 Eigenvalues --- 0.61889 0.69154 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D6 D16 1 -0.53953 -0.50537 -0.23608 0.20741 -0.19800 D9 D30 D32 A34 R15 1 0.17262 -0.16853 0.16341 -0.16290 -0.12540 RFO step: Lambda0=8.092008020D-04 Lambda=-5.46320201D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01158605 RMS(Int)= 0.00028550 Iteration 2 RMS(Cart)= 0.00020345 RMS(Int)= 0.00015736 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68977 -0.00267 0.00000 -0.02851 -0.02849 2.66128 R2 2.58790 0.00495 0.00000 0.02135 0.02137 2.60928 R3 2.05898 0.00003 0.00000 0.00015 0.00015 2.05914 R4 2.58712 0.00482 0.00000 0.02139 0.02139 2.60851 R5 2.05912 0.00002 0.00000 0.00014 0.00014 2.05926 R6 4.01924 0.00494 0.00000 -0.05593 -0.05591 3.96333 R7 2.04563 0.00016 0.00000 -0.00044 -0.00044 2.04518 R8 2.05054 -0.00004 0.00000 0.00104 0.00128 2.05182 R9 2.59021 0.00533 0.00000 0.02351 0.02349 2.61370 R10 2.04734 0.00030 0.00000 0.00010 0.00010 2.04744 R11 2.04608 0.00028 0.00000 0.00051 0.00051 2.04659 R12 4.37498 0.00159 0.00000 0.02852 0.02838 4.40336 R13 4.00259 0.00453 0.00000 -0.04917 -0.04912 3.95347 R14 2.04789 0.00031 0.00000 -0.00008 -0.00008 2.04781 R15 4.36437 0.00153 0.00000 0.03919 0.03895 4.40333 R16 2.04606 0.00014 0.00000 0.00062 0.00055 2.04661 R17 2.05099 0.00012 0.00000 0.00059 0.00085 2.05184 R18 2.04597 0.00015 0.00000 -0.00045 -0.00045 2.04552 R19 4.22483 0.00090 0.00000 0.08608 0.08619 4.31102 A1 2.10552 0.00058 0.00000 -0.00093 -0.00095 2.10457 A2 2.05766 -0.00037 0.00000 0.00980 0.00981 2.06747 A3 2.10337 -0.00010 0.00000 -0.00744 -0.00745 2.09593 A4 2.10593 0.00056 0.00000 -0.00109 -0.00112 2.10481 A5 2.05745 -0.00036 0.00000 0.00987 0.00988 2.06734 A6 2.10331 -0.00009 0.00000 -0.00738 -0.00738 2.09593 A7 1.75015 0.00043 0.00000 -0.00467 -0.00470 1.74546 A8 2.11569 0.00020 0.00000 -0.00716 -0.00729 2.10840 A9 2.13587 0.00005 0.00000 -0.01077 -0.01114 2.12473 A10 1.77441 0.00019 0.00000 0.00653 0.00653 1.78094 A11 1.97376 0.00002 0.00000 0.00324 0.00271 1.97648 A12 1.91761 -0.00056 0.00000 0.00192 0.00191 1.91952 A13 1.56582 0.00011 0.00000 0.01647 0.01669 1.58251 A14 1.55060 0.00005 0.00000 0.01990 0.01986 1.57046 A15 2.10904 -0.00010 0.00000 -0.00549 -0.00576 2.10329 A16 2.11779 0.00035 0.00000 -0.01006 -0.01023 2.10756 A17 1.72370 -0.00017 0.00000 -0.00126 -0.00112 1.72258 A18 1.98962 -0.00009 0.00000 0.00137 0.00099 1.99061 A19 2.03829 -0.00019 0.00000 0.01571 0.01560 2.05388 A20 1.26557 0.00010 0.00000 0.02175 0.02192 1.28750 A21 1.92053 -0.00042 0.00000 -0.00163 -0.00164 1.91889 A22 2.10803 -0.00011 0.00000 -0.00514 -0.00539 2.10263 A23 1.72520 -0.00005 0.00000 -0.00278 -0.00260 1.72260 A24 2.11840 0.00045 0.00000 -0.01119 -0.01137 2.10702 A25 1.56656 0.00010 0.00000 0.01799 0.01822 1.58477 A26 1.54952 -0.00027 0.00000 0.02418 0.02417 1.57368 A27 2.04059 -0.00014 0.00000 0.01556 0.01543 2.05602 A28 1.98891 -0.00012 0.00000 0.00129 0.00084 1.98975 A29 1.75437 0.00042 0.00000 -0.00631 -0.00632 1.74805 A30 2.13330 0.00014 0.00000 -0.00928 -0.00956 2.12375 A31 2.11334 0.00020 0.00000 -0.00590 -0.00601 2.10733 A32 1.77685 0.00012 0.00000 0.00240 0.00235 1.77920 A33 1.97547 -0.00008 0.00000 0.00127 0.00080 1.97627 A34 1.44367 0.00142 0.00000 -0.03929 -0.03924 1.40442 D1 -0.00351 0.00000 0.00000 0.00372 0.00372 0.00021 D2 2.94494 0.00067 0.00000 0.01107 0.01113 2.95607 D3 -2.95117 -0.00064 0.00000 -0.00374 -0.00381 -2.95497 D4 -0.00271 0.00003 0.00000 0.00361 0.00360 0.00089 D5 -1.03271 0.00000 0.00000 -0.00677 -0.00680 -1.03951 D6 0.56877 -0.00132 0.00000 0.04000 0.04000 0.60876 D7 -2.96634 -0.00054 0.00000 -0.00272 -0.00270 -2.96904 D8 1.90986 0.00062 0.00000 0.00283 0.00278 1.91264 D9 -2.77185 -0.00069 0.00000 0.04960 0.04957 -2.72228 D10 -0.02377 0.00009 0.00000 0.00687 0.00688 -0.01689 D11 1.03376 -0.00006 0.00000 0.00277 0.00278 1.03654 D12 2.96234 0.00057 0.00000 0.00454 0.00450 2.96684 D13 -0.56304 0.00142 0.00000 -0.04167 -0.04164 -0.60467 D14 -1.90962 -0.00071 0.00000 -0.00670 -0.00668 -1.91629 D15 0.01896 -0.00009 0.00000 -0.00494 -0.00496 0.01401 D16 2.77677 0.00076 0.00000 -0.05114 -0.05109 2.72568 D17 -0.90510 0.00071 0.00000 -0.00462 -0.00466 -0.90976 D18 1.24005 0.00052 0.00000 -0.00312 -0.00323 1.23682 D19 -3.05331 0.00043 0.00000 -0.00244 -0.00242 -3.05573 D20 -3.08890 0.00027 0.00000 0.00253 0.00266 -3.08624 D21 -0.94374 0.00007 0.00000 0.00403 0.00408 -0.93966 D22 1.04608 -0.00001 0.00000 0.00471 0.00490 1.05097 D23 0.00049 -0.00006 0.00000 0.00060 0.00060 0.00110 D24 1.78492 -0.00027 0.00000 0.01971 0.01983 1.80475 D25 -0.46228 0.00003 0.00000 0.00470 0.00504 -0.45724 D26 -1.76746 0.00035 0.00000 -0.02348 -0.02326 -1.79072 D27 -1.78150 0.00024 0.00000 -0.01884 -0.01896 -1.80046 D28 0.00293 0.00003 0.00000 0.00027 0.00027 0.00320 D29 -2.24427 0.00034 0.00000 -0.01474 -0.01452 -2.25879 D30 2.73373 0.00065 0.00000 -0.04292 -0.04282 2.69090 D31 1.76749 -0.00021 0.00000 0.02226 0.02204 1.78954 D32 -2.73127 -0.00042 0.00000 0.04137 0.04127 -2.68999 D33 1.30473 -0.00012 0.00000 0.02636 0.02648 1.33120 D34 -0.00046 0.00020 0.00000 -0.00182 -0.00182 -0.00228 D35 0.46195 -0.00022 0.00000 -0.00252 -0.00287 0.45908 D36 2.24637 -0.00044 0.00000 0.01658 0.01636 2.26274 D37 -0.00082 -0.00013 0.00000 0.00157 0.00157 0.00075 D38 -1.30601 0.00019 0.00000 -0.02661 -0.02673 -1.33274 D39 0.90406 -0.00064 0.00000 0.00427 0.00429 0.90835 D40 3.08783 -0.00021 0.00000 -0.00368 -0.00380 3.08403 D41 -1.24097 -0.00047 0.00000 0.00248 0.00262 -1.23835 D42 0.94280 -0.00004 0.00000 -0.00547 -0.00547 0.93733 D43 3.05310 -0.00035 0.00000 0.00198 0.00189 3.05499 D44 -1.04632 0.00008 0.00000 -0.00597 -0.00619 -1.05252 D45 -2.14244 0.00057 0.00000 -0.01488 -0.01490 -2.15734 D46 0.39985 -0.00023 0.00000 -0.00487 -0.00462 0.39524 D47 1.36445 -0.00021 0.00000 0.02604 0.02607 1.39052 Item Value Threshold Converged? Maximum Force 0.005334 0.000450 NO RMS Force 0.001223 0.000300 NO Maximum Displacement 0.048507 0.001800 NO RMS Displacement 0.011594 0.001200 NO Predicted change in Energy= 1.348729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506246 0.691434 -0.004449 2 6 0 -1.549643 2.099053 -0.005148 3 6 0 -0.694286 2.828751 0.795674 4 6 0 1.152608 2.165208 0.055830 5 6 0 1.193707 0.782709 0.058584 6 6 0 -0.607374 0.016696 0.797601 7 1 0 -2.065276 0.154354 -0.770191 8 1 0 -2.141430 2.599799 -0.770993 9 1 0 -0.610140 3.901867 0.683266 10 1 0 0.992462 2.708902 -0.867549 11 1 0 1.069101 0.227383 -0.863584 12 1 0 -0.327844 0.388389 1.778745 13 1 0 1.739765 0.246915 0.825184 14 1 0 1.663847 2.735977 0.821182 15 1 0 -0.388610 2.475294 1.775748 16 1 0 -0.459306 -1.049849 0.686950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.408289 0.000000 3 C 2.422313 1.380366 0.000000 4 C 3.040584 2.703749 2.097303 0.000000 5 C 2.702230 3.043484 2.879949 1.383113 0.000000 6 C 1.380769 2.422496 2.813398 2.874694 2.092084 7 H 1.089647 2.152446 3.388797 3.883378 3.420917 8 H 2.152419 1.089714 2.145015 3.423915 3.887564 9 H 3.403357 2.146327 1.082264 2.552830 3.656944 10 H 3.325456 2.752808 2.371876 1.083457 2.146728 11 H 2.754245 3.331348 3.553841 2.146500 1.083655 12 H 2.158761 2.757071 2.656327 2.883966 2.330141 13 H 3.379715 3.865239 3.548429 2.148605 1.083018 14 H 3.861517 3.378611 2.360095 1.083008 2.148917 15 H 2.756877 2.158969 1.085778 2.330156 2.883960 16 H 2.146201 3.403443 3.887232 3.651461 2.546676 6 7 8 9 10 6 C 0.000000 7 H 2.145321 0.000000 8 H 3.389135 2.446631 0.000000 9 H 3.886854 4.274788 2.480947 0.000000 10 H 3.546854 3.985593 3.137276 2.529136 0.000000 11 H 2.369492 3.136618 3.993048 4.326017 2.482705 12 H 1.085789 3.093626 3.831526 3.691110 3.759104 13 H 2.358564 4.127000 4.811186 4.347513 3.079803 14 H 3.543091 4.806622 4.127190 2.559167 1.817500 15 H 2.655058 3.831420 3.094151 1.810443 2.991480 16 H 1.082444 2.480425 4.274935 4.954014 4.318831 11 12 13 14 15 11 H 0.000000 12 H 2.993206 0.000000 13 H 1.817171 2.281293 0.000000 14 H 3.079806 3.224117 2.490223 0.000000 15 H 3.760864 2.087791 3.224782 2.278537 0.000000 16 H 2.524184 1.810477 2.556681 4.342612 3.690137 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.243898 0.727827 -0.282116 2 6 0 1.272391 -0.680173 -0.282045 3 6 0 0.399270 -1.400541 0.507981 4 6 0 -1.430966 -0.717695 -0.255325 5 6 0 -1.457452 0.665162 -0.253309 6 6 0 0.342127 1.412277 0.508366 7 1 0 1.818248 1.258735 -1.040792 8 1 0 1.868502 -1.187379 -1.040246 9 1 0 0.305195 -2.472739 0.394683 10 1 0 -1.264893 -1.263323 -1.176515 11 1 0 -1.315291 1.218869 -1.173910 12 1 0 0.046260 1.043849 1.485945 13 1 0 -2.007479 1.206930 0.506222 14 1 0 -1.957882 -1.282798 0.503572 15 1 0 0.084954 -1.043583 1.484045 16 1 0 0.206777 2.480298 0.395680 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4133253 3.9027617 2.4732634 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2396863772 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000034 0.000988 -0.003001 Ang= 0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112653448966 A.U. after 12 cycles NFock= 11 Conv=0.95D-08 -V/T= 1.0054 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 -0.003104265 0.004524289 -0.002892806 2 6 -0.002889583 -0.004745009 -0.002943128 3 6 0.007550086 0.000978902 0.000730503 4 6 -0.004590847 0.006943894 0.001899446 5 6 -0.004251504 -0.007080564 0.001827536 6 6 0.007405268 -0.000654309 0.000648390 7 1 -0.000328699 -0.000049975 0.000223958 8 1 -0.000319789 0.000026773 0.000212932 9 1 -0.000155906 0.000132773 0.000137753 10 1 0.000358767 0.000001159 -0.000334111 11 1 0.000328997 0.000034354 -0.000323457 12 1 -0.000435984 -0.000025269 0.000343944 13 1 0.000558581 0.000016020 0.000018066 14 1 0.000564742 -0.000009987 -0.000059734 15 1 -0.000544618 0.000042786 0.000348055 16 1 -0.000145245 -0.000135838 0.000162652 ------------------------------------------------------------------- Cartesian Forces: Max 0.007550086 RMS 0.002657098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005550378 RMS 0.001068631 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07805 0.00181 0.00778 0.00910 0.01036 Eigenvalues --- 0.01299 0.01448 0.01517 0.01674 0.01947 Eigenvalues --- 0.02110 0.02378 0.02637 0.02860 0.03308 Eigenvalues --- 0.03394 0.04065 0.04708 0.05072 0.05509 Eigenvalues --- 0.05975 0.06228 0.06999 0.08124 0.09315 Eigenvalues --- 0.10751 0.10972 0.12141 0.21736 0.22625 Eigenvalues --- 0.24352 0.26082 0.26418 0.27097 0.27201 Eigenvalues --- 0.27315 0.27687 0.27898 0.39562 0.60413 Eigenvalues --- 0.61861 0.67994 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D16 D6 1 -0.54719 -0.49997 -0.22809 -0.21024 0.19651 D9 A34 D30 D32 R1 1 0.18107 -0.17742 -0.15443 0.14588 -0.13528 RFO step: Lambda0=6.384366690D-04 Lambda=-1.79279695D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00653631 RMS(Int)= 0.00006678 Iteration 2 RMS(Cart)= 0.00005250 RMS(Int)= 0.00003635 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003635 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66128 -0.00218 0.00000 0.00529 0.00529 2.66657 R2 2.60928 0.00484 0.00000 -0.00256 -0.00255 2.60673 R3 2.05914 0.00004 0.00000 0.00016 0.00016 2.05930 R4 2.60851 0.00498 0.00000 -0.00212 -0.00213 2.60638 R5 2.05926 0.00004 0.00000 0.00011 0.00011 2.05937 R6 3.96333 -0.00359 0.00000 0.03851 0.03852 4.00184 R7 2.04518 0.00011 0.00000 -0.00066 -0.00066 2.04453 R8 2.05182 0.00032 0.00000 -0.00049 -0.00046 2.05137 R9 2.61370 0.00555 0.00000 -0.00334 -0.00334 2.61037 R10 2.04744 0.00023 0.00000 -0.00025 -0.00025 2.04719 R11 2.04659 0.00022 0.00000 -0.00036 -0.00036 2.04623 R12 4.40336 -0.00054 0.00000 0.00507 0.00504 4.40839 R13 3.95347 -0.00315 0.00000 0.04242 0.04244 3.99591 R14 2.04781 0.00022 0.00000 -0.00042 -0.00042 2.04739 R15 4.40333 -0.00080 0.00000 -0.00120 -0.00123 4.40210 R16 2.04661 0.00043 0.00000 -0.00011 -0.00012 2.04648 R17 2.05184 0.00026 0.00000 -0.00045 -0.00037 2.05147 R18 2.04552 0.00010 0.00000 -0.00081 -0.00081 2.04471 R19 4.31102 -0.00013 0.00000 -0.01926 -0.01927 4.29175 A1 2.10457 0.00007 0.00000 0.00302 0.00302 2.10758 A2 2.06747 -0.00007 0.00000 -0.00252 -0.00253 2.06493 A3 2.09593 0.00001 0.00000 0.00079 0.00078 2.09671 A4 2.10481 0.00011 0.00000 0.00301 0.00299 2.10780 A5 2.06734 -0.00009 0.00000 -0.00259 -0.00259 2.06475 A6 2.09593 0.00000 0.00000 0.00078 0.00078 2.09671 A7 1.74546 -0.00038 0.00000 -0.00221 -0.00223 1.74323 A8 2.10840 0.00002 0.00000 0.00304 0.00303 2.11143 A9 2.12473 -0.00046 0.00000 0.00097 0.00090 2.12563 A10 1.78094 0.00010 0.00000 0.00155 0.00155 1.78248 A11 1.97648 0.00003 0.00000 0.00235 0.00229 1.97877 A12 1.91952 0.00002 0.00000 -0.00193 -0.00193 1.91760 A13 1.58251 0.00005 0.00000 -0.01142 -0.01139 1.57113 A14 1.57046 0.00021 0.00000 -0.00705 -0.00704 1.56342 A15 2.10329 0.00002 0.00000 0.00309 0.00301 2.10630 A16 2.10756 -0.00019 0.00000 0.00298 0.00293 2.11049 A17 1.72258 -0.00022 0.00000 -0.00147 -0.00143 1.72115 A18 1.99061 0.00006 0.00000 0.00254 0.00244 1.99305 A19 2.05388 0.00026 0.00000 -0.01201 -0.01203 2.04185 A20 1.28750 0.00021 0.00000 -0.00587 -0.00586 1.28163 A21 1.91889 -0.00003 0.00000 -0.00017 -0.00018 1.91871 A22 2.10263 0.00003 0.00000 0.00336 0.00327 2.10590 A23 1.72260 -0.00020 0.00000 -0.00049 -0.00042 1.72218 A24 2.10702 -0.00031 0.00000 0.00303 0.00296 2.10998 A25 1.58477 0.00005 0.00000 -0.01291 -0.01285 1.57192 A26 1.57368 0.00036 0.00000 -0.00999 -0.00998 1.56371 A27 2.05602 0.00024 0.00000 -0.01271 -0.01276 2.04326 A28 1.98975 0.00014 0.00000 0.00344 0.00329 1.99305 A29 1.74805 -0.00041 0.00000 -0.00310 -0.00312 1.74493 A30 2.12375 -0.00027 0.00000 0.00195 0.00184 2.12559 A31 2.10733 0.00010 0.00000 0.00373 0.00370 2.11103 A32 1.77920 0.00007 0.00000 0.00414 0.00414 1.78334 A33 1.97627 -0.00009 0.00000 0.00220 0.00212 1.97839 A34 1.40442 -0.00097 0.00000 0.01880 0.01885 1.42327 D1 0.00021 -0.00002 0.00000 -0.00179 -0.00179 -0.00158 D2 2.95607 0.00006 0.00000 0.00559 0.00558 2.96166 D3 -2.95497 -0.00009 0.00000 -0.00971 -0.00971 -2.96468 D4 0.00089 -0.00001 0.00000 -0.00234 -0.00234 -0.00145 D5 -1.03951 -0.00020 0.00000 0.00016 0.00013 -1.03938 D6 0.60876 0.00069 0.00000 -0.02640 -0.02640 0.58236 D7 -2.96904 -0.00005 0.00000 -0.00432 -0.00433 -2.97337 D8 1.91264 -0.00014 0.00000 0.00787 0.00785 1.92048 D9 -2.72228 0.00075 0.00000 -0.01870 -0.01868 -2.74096 D10 -0.01689 0.00002 0.00000 0.00338 0.00339 -0.01350 D11 1.03654 0.00033 0.00000 0.00373 0.00375 1.04029 D12 2.96684 0.00019 0.00000 0.00534 0.00534 2.97218 D13 -0.60467 -0.00094 0.00000 0.02358 0.02358 -0.58109 D14 -1.91629 0.00026 0.00000 -0.00341 -0.00340 -1.91969 D15 0.01401 0.00012 0.00000 -0.00181 -0.00181 0.01219 D16 2.72568 -0.00101 0.00000 0.01644 0.01643 2.74211 D17 -0.90976 -0.00015 0.00000 0.00165 0.00164 -0.90812 D18 1.23682 -0.00010 0.00000 -0.00049 -0.00050 1.23632 D19 -3.05573 -0.00004 0.00000 0.00191 0.00192 -3.05381 D20 -3.08624 -0.00006 0.00000 -0.00136 -0.00135 -3.08759 D21 -0.93966 -0.00002 0.00000 -0.00350 -0.00349 -0.94315 D22 1.05097 0.00005 0.00000 -0.00110 -0.00107 1.04990 D23 0.00110 0.00004 0.00000 -0.00062 -0.00063 0.00047 D24 1.80475 0.00009 0.00000 -0.01539 -0.01538 1.78937 D25 -0.45724 -0.00007 0.00000 -0.00012 -0.00007 -0.45731 D26 -1.79072 -0.00024 0.00000 0.01063 0.01066 -1.78007 D27 -1.80046 -0.00005 0.00000 0.01362 0.01360 -1.78686 D28 0.00320 0.00000 0.00000 -0.00115 -0.00115 0.00204 D29 -2.25879 -0.00016 0.00000 0.01412 0.01416 -2.24463 D30 2.69090 -0.00033 0.00000 0.02488 0.02489 2.71579 D31 1.78954 0.00022 0.00000 -0.00939 -0.00942 1.78011 D32 -2.68999 0.00028 0.00000 -0.02416 -0.02418 -2.71417 D33 1.33120 0.00011 0.00000 -0.00889 -0.00886 1.32234 D34 -0.00228 -0.00006 0.00000 0.00187 0.00186 -0.00042 D35 0.45908 0.00011 0.00000 -0.00175 -0.00179 0.45729 D36 2.26274 0.00016 0.00000 -0.01652 -0.01655 2.24619 D37 0.00075 0.00000 0.00000 -0.00125 -0.00123 -0.00048 D38 -1.33274 -0.00017 0.00000 0.00951 0.00949 -1.32325 D39 0.90835 0.00011 0.00000 -0.00121 -0.00117 0.90718 D40 3.08403 0.00009 0.00000 0.00317 0.00316 3.08719 D41 -1.23835 0.00006 0.00000 0.00087 0.00092 -1.23743 D42 0.93733 0.00004 0.00000 0.00524 0.00525 0.94257 D43 3.05499 -0.00008 0.00000 -0.00228 -0.00229 3.05270 D44 -1.05252 -0.00010 0.00000 0.00209 0.00204 -1.05048 D45 -2.15734 -0.00030 0.00000 0.01597 0.01595 -2.14138 D46 0.39524 0.00018 0.00000 0.00055 0.00056 0.39580 D47 1.39052 0.00034 0.00000 -0.00495 -0.00496 1.38556 Item Value Threshold Converged? Maximum Force 0.005550 0.000450 NO RMS Force 0.001069 0.000300 NO Maximum Displacement 0.025347 0.001800 NO RMS Displacement 0.006536 0.001200 NO Predicted change in Energy= 2.319860D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508534 0.689389 -0.004881 2 6 0 -1.550818 2.099841 -0.006477 3 6 0 -0.701723 2.832087 0.796738 4 6 0 1.166021 2.165772 0.053675 5 6 0 1.206609 0.785023 0.055773 6 6 0 -0.615665 0.011342 0.798758 7 1 0 -2.072035 0.154567 -0.769049 8 1 0 -2.144260 2.598087 -0.772754 9 1 0 -0.619863 3.905398 0.687897 10 1 0 0.995562 2.712394 -0.865966 11 1 0 1.070453 0.226907 -0.862810 12 1 0 -0.319134 0.391334 1.771477 13 1 0 1.741424 0.245645 0.827675 14 1 0 1.667604 2.738353 0.823777 15 1 0 -0.383578 2.472411 1.770292 16 1 0 -0.470730 -1.055667 0.692724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411086 0.000000 3 C 2.425839 1.379239 0.000000 4 C 3.055549 2.718305 2.117685 0.000000 5 C 2.717504 3.055491 2.895036 1.381347 0.000000 6 C 1.379420 2.425849 2.822059 2.893289 2.114543 7 H 1.089734 2.153433 3.390953 3.899593 3.439086 8 H 2.153346 1.089772 2.144522 3.439163 3.898972 9 H 3.407695 2.146827 1.081916 2.572532 3.670466 10 H 3.332343 2.756446 2.379010 1.083324 2.146835 11 H 2.757010 3.333505 3.561134 2.146690 1.083434 12 H 2.158462 2.756295 2.655893 2.881867 2.329490 13 H 3.384123 3.869459 3.558034 2.148732 1.082953 14 H 3.869468 3.384562 2.371335 1.082817 2.148917 15 H 2.756072 2.158278 1.085537 2.332822 2.883669 16 H 2.146838 3.407742 3.895999 3.669469 2.570469 6 7 8 9 10 6 C 0.000000 7 H 2.144656 0.000000 8 H 3.390797 2.444589 0.000000 9 H 3.895636 4.277876 2.483213 0.000000 10 H 3.558516 3.995250 3.143285 2.539163 0.000000 11 H 2.377030 3.144719 3.995620 4.335108 2.486617 12 H 1.085591 3.095641 3.830660 3.689611 3.751246 13 H 2.368882 4.135250 4.816004 4.357638 3.083760 14 H 3.556759 4.816425 4.135081 2.571569 1.818666 15 H 2.656050 3.830345 3.095622 1.811315 2.984874 16 H 1.082015 2.483068 4.277645 4.963308 4.333337 11 12 13 14 15 11 H 0.000000 12 H 2.982861 0.000000 13 H 1.818871 2.271098 0.000000 14 H 3.083591 3.217726 2.493804 0.000000 15 H 3.753628 2.082075 3.219106 2.274635 0.000000 16 H 2.537701 1.811215 2.570068 4.357090 3.689997 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.256710 0.711909 -0.284542 2 6 0 1.264020 -0.699158 -0.284924 3 6 0 0.388360 -1.409485 0.509404 4 6 0 -1.454112 -0.697669 -0.254275 5 6 0 -1.460468 0.683663 -0.253356 6 6 0 0.372259 1.412528 0.508981 7 1 0 1.841561 1.231983 -1.042825 8 1 0 1.853206 -1.212578 -1.044439 9 1 0 0.281096 -2.480523 0.400252 10 1 0 -1.287288 -1.249088 -1.171717 11 1 0 -1.300551 1.237494 -1.170703 12 1 0 0.055855 1.040786 1.478622 13 1 0 -1.990090 1.236753 0.512398 14 1 0 -1.978068 -1.257021 0.510634 15 1 0 0.068683 -1.041249 1.479249 16 1 0 0.254987 2.482717 0.400808 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3982004 3.8642532 2.4538349 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0347522254 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000198 -0.001139 0.007057 Ang= 0.82 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112859972843 A.U. after 14 cycles NFock= 13 Conv=0.33D-08 -V/T= 1.0054 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 0.000049890 -0.000505437 0.000000728 2 6 -0.000035007 0.000491687 -0.000022887 3 6 -0.000332161 0.000071112 0.000189157 4 6 0.000419123 -0.000197226 -0.000175479 5 6 0.000551996 0.000216655 -0.000255314 6 6 -0.000469417 -0.000105211 0.000255209 7 1 0.000025814 -0.000009577 -0.000025217 8 1 0.000003747 0.000012480 -0.000007546 9 1 0.000056330 -0.000027090 -0.000015852 10 1 -0.000069511 -0.000011355 0.000041165 11 1 -0.000073376 0.000007988 0.000055593 12 1 -0.000056405 -0.000006314 0.000029229 13 1 -0.000058898 0.000005744 -0.000028651 14 1 -0.000105118 -0.000003680 0.000016315 15 1 0.000019753 0.000007193 -0.000017760 16 1 0.000073241 0.000053033 -0.000038688 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551996 RMS 0.000186106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000450804 RMS 0.000069730 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08532 0.00181 0.00799 0.00943 0.01037 Eigenvalues --- 0.01327 0.01469 0.01526 0.01699 0.01937 Eigenvalues --- 0.02112 0.02433 0.02637 0.02907 0.03392 Eigenvalues --- 0.03460 0.04096 0.04673 0.05073 0.05519 Eigenvalues --- 0.05979 0.06205 0.07003 0.08133 0.09284 Eigenvalues --- 0.10752 0.10973 0.12143 0.21756 0.22639 Eigenvalues --- 0.24358 0.26082 0.26418 0.27099 0.27199 Eigenvalues --- 0.27313 0.27688 0.27898 0.39494 0.60416 Eigenvalues --- 0.61856 0.67823 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D16 D6 1 -0.54634 -0.50522 -0.22305 -0.20816 0.19323 A34 D9 D30 R1 D32 1 -0.18114 0.18014 -0.15299 -0.14465 0.14361 RFO step: Lambda0=2.971302071D-06 Lambda=-2.59209605D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00120558 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66657 0.00045 0.00000 0.00017 0.00017 2.66674 R2 2.60673 -0.00005 0.00000 0.00074 0.00074 2.60747 R3 2.05930 0.00001 0.00000 -0.00015 -0.00015 2.05915 R4 2.60638 -0.00001 0.00000 0.00088 0.00088 2.60726 R5 2.05937 0.00001 0.00000 -0.00020 -0.00020 2.05917 R6 4.00184 0.00026 0.00000 -0.00423 -0.00423 3.99761 R7 2.04453 -0.00002 0.00000 -0.00005 -0.00005 2.04448 R8 2.05137 -0.00003 0.00000 0.00003 0.00003 2.05139 R9 2.61037 -0.00011 0.00000 0.00080 0.00080 2.61117 R10 2.04719 -0.00003 0.00000 -0.00003 -0.00003 2.04715 R11 2.04623 -0.00004 0.00000 -0.00009 -0.00009 2.04614 R12 4.40839 0.00005 0.00000 0.00008 0.00008 4.40848 R13 3.99591 0.00030 0.00000 -0.00109 -0.00109 3.99482 R14 2.04739 -0.00004 0.00000 -0.00015 -0.00015 2.04724 R15 4.40210 0.00013 0.00000 0.00507 0.00507 4.40717 R16 2.04648 -0.00007 0.00000 -0.00024 -0.00024 2.04625 R17 2.05147 -0.00002 0.00000 -0.00001 -0.00001 2.05146 R18 2.04471 -0.00004 0.00000 -0.00015 -0.00015 2.04456 R19 4.29175 0.00005 0.00000 0.00611 0.00611 4.29786 A1 2.10758 -0.00004 0.00000 -0.00082 -0.00082 2.10676 A2 2.06493 0.00003 0.00000 0.00051 0.00051 2.06545 A3 2.09671 0.00001 0.00000 0.00020 0.00020 2.09691 A4 2.10780 -0.00007 0.00000 -0.00101 -0.00101 2.10678 A5 2.06475 0.00004 0.00000 0.00066 0.00066 2.06541 A6 2.09671 0.00002 0.00000 0.00024 0.00024 2.09695 A7 1.74323 0.00005 0.00000 0.00058 0.00058 1.74381 A8 2.11143 -0.00001 0.00000 -0.00009 -0.00009 2.11134 A9 2.12563 0.00003 0.00000 -0.00034 -0.00034 2.12529 A10 1.78248 -0.00004 0.00000 -0.00123 -0.00123 1.78126 A11 1.97877 0.00001 0.00000 -0.00011 -0.00011 1.97866 A12 1.91760 0.00002 0.00000 0.00017 0.00017 1.91776 A13 1.57113 -0.00002 0.00000 0.00062 0.00062 1.57174 A14 1.56342 -0.00004 0.00000 -0.00003 -0.00003 1.56339 A15 2.10630 0.00002 0.00000 -0.00044 -0.00044 2.10586 A16 2.11049 0.00000 0.00000 -0.00020 -0.00020 2.11029 A17 1.72115 0.00002 0.00000 -0.00019 -0.00019 1.72096 A18 1.99305 0.00000 0.00000 0.00036 0.00036 1.99341 A19 2.04185 -0.00004 0.00000 0.00077 0.00077 2.04262 A20 1.28163 -0.00003 0.00000 0.00017 0.00017 1.28181 A21 1.91871 0.00000 0.00000 -0.00072 -0.00073 1.91799 A22 2.10590 0.00002 0.00000 -0.00021 -0.00021 2.10570 A23 1.72218 0.00000 0.00000 -0.00103 -0.00103 1.72114 A24 2.10998 0.00001 0.00000 0.00002 0.00002 2.11000 A25 1.57192 -0.00002 0.00000 0.00051 0.00051 1.57243 A26 1.56371 -0.00004 0.00000 0.00000 0.00000 1.56371 A27 2.04326 -0.00004 0.00000 0.00019 0.00019 2.04345 A28 1.99305 -0.00001 0.00000 0.00032 0.00032 1.99337 A29 1.74493 0.00004 0.00000 -0.00056 -0.00056 1.74438 A30 2.12559 0.00003 0.00000 -0.00042 -0.00042 2.12517 A31 2.11103 -0.00001 0.00000 0.00012 0.00011 2.11115 A32 1.78334 -0.00004 0.00000 -0.00228 -0.00228 1.78106 A33 1.97839 0.00001 0.00000 0.00019 0.00019 1.97858 A34 1.42327 0.00006 0.00000 -0.00335 -0.00335 1.41992 D1 -0.00158 0.00001 0.00000 0.00154 0.00154 -0.00004 D2 2.96166 0.00000 0.00000 0.00086 0.00086 2.96252 D3 -2.96468 0.00003 0.00000 0.00219 0.00219 -2.96250 D4 -0.00145 0.00001 0.00000 0.00151 0.00151 0.00006 D5 -1.03938 0.00001 0.00000 -0.00161 -0.00161 -1.04099 D6 0.58236 -0.00004 0.00000 0.00183 0.00183 0.58420 D7 -2.97337 0.00004 0.00000 0.00156 0.00156 -2.97181 D8 1.92048 0.00000 0.00000 -0.00224 -0.00224 1.91824 D9 -2.74096 -0.00006 0.00000 0.00120 0.00120 -2.73975 D10 -0.01350 0.00003 0.00000 0.00093 0.00093 -0.01258 D11 1.04029 -0.00003 0.00000 0.00010 0.00010 1.04039 D12 2.97218 -0.00005 0.00000 -0.00104 -0.00104 2.97113 D13 -0.58109 0.00005 0.00000 -0.00265 -0.00265 -0.58374 D14 -1.91969 -0.00001 0.00000 0.00075 0.00075 -1.91895 D15 0.01219 -0.00003 0.00000 -0.00040 -0.00040 0.01180 D16 2.74211 0.00007 0.00000 -0.00200 -0.00200 2.74011 D17 -0.90812 -0.00003 0.00000 -0.00081 -0.00081 -0.90893 D18 1.23632 -0.00002 0.00000 -0.00098 -0.00098 1.23534 D19 -3.05381 -0.00002 0.00000 -0.00062 -0.00062 -3.05443 D20 -3.08759 -0.00003 0.00000 -0.00049 -0.00049 -3.08808 D21 -0.94315 -0.00001 0.00000 -0.00066 -0.00066 -0.94381 D22 1.04990 -0.00001 0.00000 -0.00030 -0.00030 1.04960 D23 0.00047 0.00000 0.00000 -0.00036 -0.00036 0.00011 D24 1.78937 -0.00001 0.00000 -0.00031 -0.00031 1.78906 D25 -0.45731 0.00002 0.00000 0.00048 0.00049 -0.45682 D26 -1.78007 0.00004 0.00000 0.00013 0.00013 -1.77993 D27 -1.78686 0.00000 0.00000 -0.00103 -0.00103 -1.78789 D28 0.00204 -0.00001 0.00000 -0.00099 -0.00099 0.00106 D29 -2.24463 0.00003 0.00000 -0.00019 -0.00019 -2.24482 D30 2.71579 0.00005 0.00000 -0.00054 -0.00054 2.71525 D31 1.78011 -0.00004 0.00000 -0.00037 -0.00037 1.77974 D32 -2.71417 -0.00005 0.00000 -0.00032 -0.00032 -2.71449 D33 1.32234 -0.00002 0.00000 0.00047 0.00047 1.32281 D34 -0.00042 0.00000 0.00000 0.00012 0.00012 -0.00030 D35 0.45729 -0.00002 0.00000 -0.00046 -0.00046 0.45682 D36 2.24619 -0.00003 0.00000 -0.00042 -0.00042 2.24577 D37 -0.00048 0.00001 0.00000 0.00038 0.00038 -0.00011 D38 -1.32325 0.00003 0.00000 0.00003 0.00003 -1.32322 D39 0.90718 0.00004 0.00000 0.00162 0.00162 0.90880 D40 3.08719 0.00002 0.00000 0.00070 0.00070 3.08789 D41 -1.23743 0.00002 0.00000 0.00179 0.00179 -1.23564 D42 0.94257 0.00000 0.00000 0.00087 0.00087 0.94345 D43 3.05270 0.00003 0.00000 0.00148 0.00148 3.05418 D44 -1.05048 0.00001 0.00000 0.00056 0.00056 -1.04992 D45 -2.14138 0.00002 0.00000 -0.00133 -0.00133 -2.14271 D46 0.39580 -0.00002 0.00000 -0.00001 -0.00001 0.39579 D47 1.38556 -0.00006 0.00000 -0.00107 -0.00107 1.38450 Item Value Threshold Converged? Maximum Force 0.000451 0.000450 NO RMS Force 0.000070 0.000300 YES Maximum Displacement 0.004851 0.001800 NO RMS Displacement 0.001206 0.001200 NO Predicted change in Energy= 1.896340D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508316 0.689310 -0.005319 2 6 0 -1.550846 2.099845 -0.006737 3 6 0 -0.700556 2.831211 0.796816 4 6 0 1.164960 2.166005 0.053544 5 6 0 1.205993 0.784845 0.055334 6 6 0 -0.615444 0.012086 0.799685 7 1 0 -2.070285 0.154077 -0.770211 8 1 0 -2.144062 2.598681 -0.772658 9 1 0 -0.617502 3.904414 0.688064 10 1 0 0.994483 2.712365 -0.866228 11 1 0 1.069270 0.227101 -0.863298 12 1 0 -0.321700 0.392215 1.773189 13 1 0 1.741180 0.245517 0.826835 14 1 0 1.666768 2.738377 0.823588 15 1 0 -0.384150 2.471364 1.770888 16 1 0 -0.468457 -1.054531 0.693358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411176 0.000000 3 C 2.425621 1.379705 0.000000 4 C 3.054586 2.717280 2.115444 0.000000 5 C 2.716667 3.055035 2.893500 1.381770 0.000000 6 C 1.379814 2.425703 2.820411 2.892393 2.113966 7 H 1.089653 2.153769 3.390984 3.897851 3.437062 8 H 2.153759 1.089668 2.145000 3.437942 3.898518 9 H 3.407524 2.147173 1.081892 2.569407 3.668404 10 H 3.331354 2.755468 2.377603 1.083306 2.146939 11 H 2.755669 3.332547 3.559445 2.146882 1.083354 12 H 2.158568 2.755891 2.654343 2.883343 2.332174 13 H 3.383586 3.869213 3.556514 2.149019 1.082827 14 H 3.868710 3.383814 2.369295 1.082768 2.149142 15 H 2.755790 2.158508 1.085551 2.332865 2.883752 16 H 2.147193 3.407607 3.894042 3.667324 2.567910 6 7 8 9 10 6 C 0.000000 7 H 2.145064 0.000000 8 H 3.391078 2.445718 0.000000 9 H 3.893929 4.278104 2.483754 0.000000 10 H 3.557898 3.993352 3.141996 2.536789 0.000000 11 H 2.376974 3.141784 3.994760 4.332961 2.486391 12 H 1.085585 3.095665 3.830252 3.687891 3.752593 13 H 2.368312 4.133543 4.815689 4.355476 3.083725 14 H 3.555520 4.815014 4.133998 2.568248 1.818824 15 H 2.654201 3.830151 3.095662 1.811241 2.985480 16 H 1.081934 2.483671 4.278179 4.961187 4.331513 11 12 13 14 15 11 H 0.000000 12 H 2.985486 0.000000 13 H 1.818887 2.274331 0.000000 14 H 3.083681 3.218730 2.493972 0.000000 15 H 3.753409 2.080088 3.219109 2.274849 0.000000 16 H 2.535816 1.811256 2.567184 4.354571 3.687834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.257345 0.710430 -0.285030 2 6 0 1.263203 -0.700734 -0.285042 3 6 0 0.385504 -1.408991 0.509692 4 6 0 -1.453899 -0.696235 -0.254295 5 6 0 -1.459029 0.685526 -0.253875 6 6 0 0.373684 1.411396 0.509751 7 1 0 1.841319 1.230150 -1.044113 8 1 0 1.851540 -1.215546 -1.044124 9 1 0 0.275765 -2.479776 0.400759 10 1 0 -1.287697 -1.247715 -1.171791 11 1 0 -1.297876 1.238654 -1.171336 12 1 0 0.059594 1.039954 1.480252 13 1 0 -1.988368 1.239314 0.511391 14 1 0 -1.978757 -1.254640 0.510620 15 1 0 0.067992 -1.040117 1.480020 16 1 0 0.255640 2.481370 0.401117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992843 3.8662019 2.4556967 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0481430314 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000041 0.000051 0.000609 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. 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) = 0.112860271731 A.U. after 11 cycles NFock= 10 Conv=0.45D-08 -V/T= 1.0054 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 0.000029397 0.000010258 0.000029744 2 6 0.000016356 -0.000033837 -0.000001791 3 6 -0.000008303 -0.000000604 0.000001296 4 6 -0.000012005 -0.000051325 0.000000382 5 6 0.000034085 0.000068319 -0.000007381 6 6 -0.000061467 0.000002418 -0.000016239 7 1 -0.000004163 -0.000002930 0.000005682 8 1 -0.000000788 0.000002021 0.000002967 9 1 -0.000014132 0.000006208 0.000000431 10 1 0.000017147 -0.000001937 -0.000003067 11 1 0.000005206 0.000003785 0.000006435 12 1 -0.000024137 -0.000004990 0.000006924 13 1 0.000030478 0.000001641 -0.000021854 14 1 0.000017345 -0.000002887 -0.000008167 15 1 -0.000010203 0.000005338 0.000004493 16 1 -0.000014816 -0.000001477 0.000000146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068319 RMS 0.000020190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048495 RMS 0.000010336 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08333 0.00175 0.00772 0.00896 0.00999 Eigenvalues --- 0.01344 0.01453 0.01539 0.01692 0.01956 Eigenvalues --- 0.02109 0.02447 0.02630 0.02882 0.03402 Eigenvalues --- 0.03515 0.04124 0.04621 0.05069 0.05517 Eigenvalues --- 0.05979 0.06170 0.06967 0.08128 0.09220 Eigenvalues --- 0.10747 0.10972 0.12143 0.21753 0.22637 Eigenvalues --- 0.24358 0.26082 0.26421 0.27099 0.27198 Eigenvalues --- 0.27314 0.27688 0.27899 0.39581 0.60426 Eigenvalues --- 0.61853 0.67936 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D16 D6 1 -0.54366 -0.50674 -0.21902 -0.20607 0.19231 D9 A34 D30 D32 R1 1 0.17986 -0.17730 -0.15689 0.14744 -0.14684 RFO step: Lambda0=1.498856724D-08 Lambda=-1.48922875D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00028146 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66674 -0.00003 0.00000 -0.00014 -0.00014 2.66660 R2 2.60747 -0.00005 0.00000 -0.00004 -0.00004 2.60743 R3 2.05915 0.00000 0.00000 0.00002 0.00002 2.05917 R4 2.60726 -0.00001 0.00000 0.00010 0.00010 2.60736 R5 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R6 3.99761 0.00002 0.00000 -0.00087 -0.00087 3.99674 R7 2.04448 0.00001 0.00000 0.00004 0.00004 2.04452 R8 2.05139 -0.00001 0.00000 0.00000 0.00000 2.05139 R9 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R10 2.04715 0.00000 0.00000 0.00002 0.00002 2.04717 R11 2.04614 0.00000 0.00000 0.00003 0.00003 2.04616 R12 4.40848 0.00001 0.00000 -0.00008 -0.00008 4.40839 R13 3.99482 0.00004 0.00000 0.00101 0.00101 3.99582 R14 2.04724 -0.00001 0.00000 -0.00003 -0.00003 2.04721 R15 4.40717 0.00001 0.00000 0.00054 0.00054 4.40771 R16 2.04625 0.00000 0.00000 -0.00004 -0.00004 2.04621 R17 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R18 2.04456 0.00000 0.00000 -0.00001 -0.00001 2.04455 R19 4.29786 0.00002 0.00000 0.00123 0.00123 4.29909 A1 2.10676 0.00000 0.00000 0.00005 0.00005 2.10682 A2 2.06545 0.00000 0.00000 0.00002 0.00002 2.06546 A3 2.09691 0.00000 0.00000 -0.00005 -0.00005 2.09686 A4 2.10678 0.00001 0.00000 0.00008 0.00008 2.10686 A5 2.06541 0.00000 0.00000 0.00002 0.00002 2.06543 A6 2.09695 0.00000 0.00000 -0.00009 -0.00009 2.09686 A7 1.74381 0.00000 0.00000 0.00015 0.00015 1.74397 A8 2.11134 0.00000 0.00000 -0.00016 -0.00016 2.11118 A9 2.12529 0.00000 0.00000 -0.00003 -0.00003 2.12526 A10 1.78126 0.00001 0.00000 0.00004 0.00004 1.78130 A11 1.97866 0.00000 0.00000 -0.00003 -0.00003 1.97863 A12 1.91776 0.00000 0.00000 0.00007 0.00007 1.91783 A13 1.57174 0.00001 0.00000 0.00016 0.00016 1.57190 A14 1.56339 0.00001 0.00000 0.00054 0.00054 1.56393 A15 2.10586 -0.00001 0.00000 -0.00009 -0.00009 2.10577 A16 2.11029 0.00000 0.00000 -0.00012 -0.00012 2.11017 A17 1.72096 0.00000 0.00000 0.00016 0.00016 1.72112 A18 1.99341 0.00000 0.00000 -0.00010 -0.00010 1.99332 A19 2.04262 0.00000 0.00000 0.00015 0.00015 2.04277 A20 1.28181 0.00000 0.00000 0.00043 0.00043 1.28224 A21 1.91799 0.00000 0.00000 -0.00003 -0.00003 1.91796 A22 2.10570 0.00000 0.00000 0.00000 0.00000 2.10570 A23 1.72114 0.00000 0.00000 -0.00004 -0.00004 1.72111 A24 2.11000 0.00000 0.00000 0.00011 0.00011 2.11011 A25 1.57243 0.00000 0.00000 -0.00030 -0.00030 1.57213 A26 1.56371 0.00000 0.00000 0.00023 0.00023 1.56393 A27 2.04345 0.00000 0.00000 -0.00035 -0.00035 2.04310 A28 1.99337 0.00000 0.00000 -0.00007 -0.00007 1.99330 A29 1.74438 0.00000 0.00000 -0.00023 -0.00023 1.74415 A30 2.12517 0.00000 0.00000 0.00003 0.00003 2.12520 A31 2.11115 -0.00001 0.00000 -0.00002 -0.00002 2.11112 A32 1.78106 0.00001 0.00000 0.00037 0.00037 1.78143 A33 1.97858 0.00000 0.00000 0.00002 0.00002 1.97859 A34 1.41992 0.00001 0.00000 0.00011 0.00011 1.42003 D1 -0.00004 0.00000 0.00000 -0.00013 -0.00013 -0.00017 D2 2.96252 0.00000 0.00000 -0.00011 -0.00011 2.96241 D3 -2.96250 -0.00001 0.00000 -0.00022 -0.00022 -2.96272 D4 0.00006 0.00000 0.00000 -0.00020 -0.00020 -0.00013 D5 -1.04099 0.00001 0.00000 0.00032 0.00032 -1.04067 D6 0.58420 0.00000 0.00000 -0.00003 -0.00003 0.58417 D7 -2.97181 0.00000 0.00000 0.00003 0.00003 -2.97178 D8 1.91824 0.00001 0.00000 0.00042 0.00042 1.91866 D9 -2.73975 0.00000 0.00000 0.00007 0.00007 -2.73968 D10 -0.01258 0.00000 0.00000 0.00013 0.00013 -0.01244 D11 1.04039 0.00000 0.00000 0.00026 0.00026 1.04065 D12 2.97113 0.00001 0.00000 0.00035 0.00035 2.97148 D13 -0.58374 0.00000 0.00000 -0.00027 -0.00027 -0.58401 D14 -1.91895 0.00000 0.00000 0.00023 0.00023 -1.91872 D15 0.01180 0.00001 0.00000 0.00032 0.00032 0.01211 D16 2.74011 0.00000 0.00000 -0.00031 -0.00031 2.73981 D17 -0.90893 0.00001 0.00000 0.00022 0.00022 -0.90871 D18 1.23534 0.00000 0.00000 0.00020 0.00020 1.23554 D19 -3.05443 0.00001 0.00000 0.00010 0.00010 -3.05433 D20 -3.08808 0.00001 0.00000 0.00032 0.00032 -3.08776 D21 -0.94381 0.00000 0.00000 0.00030 0.00030 -0.94352 D22 1.04960 0.00000 0.00000 0.00020 0.00020 1.04980 D23 0.00011 0.00000 0.00000 -0.00022 -0.00022 -0.00011 D24 1.78906 0.00000 0.00000 -0.00063 -0.00063 1.78843 D25 -0.45682 0.00000 0.00000 -0.00012 -0.00012 -0.45694 D26 -1.77993 -0.00001 0.00000 -0.00054 -0.00054 -1.78047 D27 -1.78789 0.00000 0.00000 -0.00042 -0.00042 -1.78831 D28 0.00106 0.00000 0.00000 -0.00083 -0.00083 0.00023 D29 -2.24482 0.00000 0.00000 -0.00032 -0.00032 -2.24514 D30 2.71525 -0.00001 0.00000 -0.00074 -0.00074 2.71451 D31 1.77974 0.00001 0.00000 0.00045 0.00045 1.78019 D32 -2.71449 0.00001 0.00000 0.00004 0.00004 -2.71445 D33 1.32281 0.00001 0.00000 0.00055 0.00055 1.32336 D34 -0.00030 0.00000 0.00000 0.00013 0.00013 -0.00017 D35 0.45682 0.00000 0.00000 -0.00014 -0.00014 0.45668 D36 2.24577 0.00000 0.00000 -0.00055 -0.00055 2.24522 D37 -0.00011 0.00000 0.00000 -0.00004 -0.00004 -0.00015 D38 -1.32322 -0.00001 0.00000 -0.00046 -0.00046 -1.32368 D39 0.90880 0.00000 0.00000 0.00009 0.00009 0.90889 D40 3.08789 -0.00001 0.00000 0.00011 0.00011 3.08800 D41 -1.23564 0.00000 0.00000 0.00023 0.00023 -1.23541 D42 0.94345 0.00000 0.00000 0.00025 0.00025 0.94370 D43 3.05418 0.00000 0.00000 0.00030 0.00030 3.05448 D44 -1.04992 0.00000 0.00000 0.00032 0.00032 -1.04960 D45 -2.14271 0.00001 0.00000 0.00041 0.00041 -2.14230 D46 0.39579 0.00000 0.00000 -0.00004 -0.00004 0.39575 D47 1.38450 0.00001 0.00000 0.00036 0.00036 1.38486 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000915 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.696742D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3797 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1154 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3329 -DE/DX = 0.0 ! ! R13 R(5,6) 2.114 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3322 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0819 -DE/DX = 0.0 ! ! R19 R(12,13) 2.2743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1443 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.913 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9706 -DE/DX = 0.0 ! ! A9 A(2,3,15) 121.77 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0585 -DE/DX = 0.0 ! ! A11 A(9,3,15) 113.3688 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.8797 -DE/DX = 0.0 ! ! A13 A(3,4,10) 90.0543 -DE/DX = 0.0 ! ! A14 A(3,4,14) 89.5756 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.6569 -DE/DX = 0.0 ! ! A16 A(5,4,14) 120.9107 -DE/DX = 0.0 ! ! A17 A(5,4,15) 98.6039 -DE/DX = 0.0 ! ! A18 A(10,4,14) 114.2141 -DE/DX = 0.0 ! ! A19 A(10,4,15) 117.0334 -DE/DX = 0.0 ! ! A20 A(14,4,15) 73.4422 -DE/DX = 0.0 ! ! A21 A(4,5,6) 109.8926 -DE/DX = 0.0 ! ! A22 A(4,5,11) 120.6476 -DE/DX = 0.0 ! ! A23 A(4,5,12) 98.6142 -DE/DX = 0.0 ! ! A24 A(4,5,13) 120.8943 -DE/DX = 0.0 ! ! A25 A(6,5,11) 90.0938 -DE/DX = 0.0 ! ! A26 A(6,5,13) 89.5937 -DE/DX = 0.0 ! ! A27 A(11,5,12) 117.0809 -DE/DX = 0.0 ! ! A28 A(11,5,13) 114.2115 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9454 -DE/DX = 0.0 ! ! A30 A(1,6,12) 121.7635 -DE/DX = 0.0 ! ! A31 A(1,6,16) 120.9598 -DE/DX = 0.0 ! ! A32 A(5,6,16) 102.047 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3641 -DE/DX = 0.0 ! ! A34 A(6,12,13) 81.3557 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7398 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7386 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0036 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.6446 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 33.472 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -170.2723 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 109.9071 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -156.9763 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -0.7206 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.6098 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.2333 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -33.4458 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9476 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.6759 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 156.9968 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -52.0777 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 70.7796 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -175.006 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -176.9339 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -54.0766 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 60.1378 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0063 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 102.5056 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -26.1738 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -101.9828 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -102.4386 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0606 -DE/DX = 0.0 ! ! D29 D(10,4,5,12) -128.6187 -DE/DX = 0.0 ! ! D30 D(10,4,5,13) 155.5723 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 101.9717 -DE/DX = 0.0 ! ! D32 D(14,4,5,11) -155.5291 -DE/DX = 0.0 ! ! D33 D(14,4,5,12) 75.7915 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) -0.0174 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 26.1741 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) 128.6733 -DE/DX = 0.0 ! ! D37 D(15,4,5,12) -0.006 -DE/DX = 0.0 ! ! D38 D(15,4,5,13) -75.815 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 52.0704 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) 176.923 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -70.797 -DE/DX = 0.0 ! ! D42 D(11,5,6,16) 54.0556 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 174.9915 -DE/DX = 0.0 ! ! D44 D(13,5,6,16) -60.1559 -DE/DX = 0.0 ! ! D45 D(1,6,12,13) -122.7682 -DE/DX = 0.0 ! ! D46 D(13,6,12,5) 22.6771 -DE/DX = 0.0 ! ! D47 D(16,6,12,13) 79.326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508316 0.689310 -0.005319 2 6 0 -1.550846 2.099845 -0.006737 3 6 0 -0.700556 2.831211 0.796816 4 6 0 1.164960 2.166005 0.053544 5 6 0 1.205993 0.784845 0.055334 6 6 0 -0.615444 0.012086 0.799685 7 1 0 -2.070285 0.154077 -0.770211 8 1 0 -2.144062 2.598681 -0.772658 9 1 0 -0.617502 3.904414 0.688064 10 1 0 0.994483 2.712365 -0.866228 11 1 0 1.069270 0.227101 -0.863298 12 1 0 -0.321700 0.392215 1.773189 13 1 0 1.741180 0.245517 0.826835 14 1 0 1.666768 2.738377 0.823588 15 1 0 -0.384150 2.471364 1.770888 16 1 0 -0.468457 -1.054531 0.693358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411176 0.000000 3 C 2.425621 1.379705 0.000000 4 C 3.054586 2.717280 2.115444 0.000000 5 C 2.716667 3.055035 2.893500 1.381770 0.000000 6 C 1.379814 2.425703 2.820411 2.892393 2.113966 7 H 1.089653 2.153769 3.390984 3.897851 3.437062 8 H 2.153759 1.089668 2.145000 3.437942 3.898518 9 H 3.407524 2.147173 1.081892 2.569407 3.668404 10 H 3.331354 2.755468 2.377603 1.083306 2.146939 11 H 2.755669 3.332547 3.559445 2.146882 1.083354 12 H 2.158568 2.755891 2.654343 2.883343 2.332174 13 H 3.383586 3.869213 3.556514 2.149019 1.082827 14 H 3.868710 3.383814 2.369295 1.082768 2.149142 15 H 2.755790 2.158508 1.085551 2.332865 2.883752 16 H 2.147193 3.407607 3.894042 3.667324 2.567910 6 7 8 9 10 6 C 0.000000 7 H 2.145064 0.000000 8 H 3.391078 2.445718 0.000000 9 H 3.893929 4.278104 2.483754 0.000000 10 H 3.557898 3.993352 3.141996 2.536789 0.000000 11 H 2.376974 3.141784 3.994760 4.332961 2.486391 12 H 1.085585 3.095665 3.830252 3.687891 3.752593 13 H 2.368312 4.133543 4.815689 4.355476 3.083725 14 H 3.555520 4.815014 4.133998 2.568248 1.818824 15 H 2.654201 3.830151 3.095662 1.811241 2.985480 16 H 1.081934 2.483671 4.278179 4.961187 4.331513 11 12 13 14 15 11 H 0.000000 12 H 2.985486 0.000000 13 H 1.818887 2.274331 0.000000 14 H 3.083681 3.218730 2.493972 0.000000 15 H 3.753409 2.080088 3.219109 2.274849 0.000000 16 H 2.535816 1.811256 2.567184 4.354571 3.687834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.257345 0.710430 -0.285030 2 6 0 1.263203 -0.700734 -0.285042 3 6 0 0.385504 -1.408991 0.509692 4 6 0 -1.453899 -0.696235 -0.254295 5 6 0 -1.459029 0.685526 -0.253875 6 6 0 0.373684 1.411396 0.509751 7 1 0 1.841319 1.230150 -1.044113 8 1 0 1.851540 -1.215546 -1.044124 9 1 0 0.275765 -2.479776 0.400759 10 1 0 -1.287697 -1.247715 -1.171791 11 1 0 -1.297876 1.238654 -1.171336 12 1 0 0.059594 1.039954 1.480252 13 1 0 -1.988368 1.239314 0.511391 14 1 0 -1.978757 -1.254640 0.510620 15 1 0 0.067992 -1.040117 1.480020 16 1 0 0.255640 2.481370 0.401117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992843 3.8662019 2.4556967 ********************************************************************** 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) Virtual (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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42072 -0.30359 0.28828 -0.26976 -0.18313 2 1PX -0.08894 -0.01629 -0.08393 -0.15072 -0.01537 3 1PY -0.06884 0.06975 0.20418 0.20318 -0.12137 4 1PZ 0.05900 -0.01150 0.06470 0.17735 -0.00890 5 2 C 1S 0.42068 -0.30462 -0.28738 -0.26947 0.18345 6 1PX -0.08947 -0.01538 0.08233 -0.14906 0.01667 7 1PY 0.06814 -0.06915 0.20507 -0.20463 -0.12101 8 1PZ 0.05899 -0.01173 -0.06468 0.17739 0.00851 9 3 C 1S 0.34928 -0.09024 -0.47044 0.36875 0.04110 10 1PX 0.04106 -0.11773 -0.05584 -0.05811 0.16470 11 1PY 0.09864 -0.04032 0.01093 -0.08517 0.02375 12 1PZ -0.05783 0.03562 0.05753 0.12098 -0.05086 13 4 C 1S 0.27701 0.50591 -0.12039 -0.12841 -0.40893 14 1PX 0.04568 -0.04538 -0.03299 0.05767 0.03575 15 1PY 0.06307 0.14399 0.08475 -0.08279 0.27859 16 1PZ 0.01260 -0.00504 -0.01088 0.06218 0.00319 17 5 C 1S 0.27716 0.50636 0.11840 -0.12781 0.40899 18 1PX 0.04620 -0.04425 0.03266 0.05708 -0.03806 19 1PY -0.06264 -0.14401 0.08564 0.08360 0.27822 20 1PZ 0.01258 -0.00509 0.01100 0.06228 -0.00312 21 6 C 1S 0.34948 -0.08842 0.47072 0.36854 -0.04161 22 1PX 0.04181 -0.11801 0.05615 -0.05893 -0.16498 23 1PY -0.09827 0.03936 0.01134 0.08470 0.02244 24 1PZ -0.05784 0.03537 -0.05760 0.12108 0.05060 25 7 H 1S 0.13870 -0.12343 0.13537 -0.18315 -0.11900 26 8 H 1S 0.13868 -0.12390 -0.13498 -0.18299 0.11933 27 9 H 1S 0.12141 -0.01670 -0.22676 0.21655 -0.00749 28 10 H 1S 0.11890 0.19644 -0.08249 -0.05964 -0.27191 29 11 H 1S 0.11896 0.19676 0.08170 -0.05930 0.27192 30 12 H 1S 0.16161 -0.00738 0.17524 0.23627 0.03379 31 13 H 1S 0.11329 0.21082 0.07896 -0.01882 0.28966 32 14 H 1S 0.11321 0.21051 -0.07979 -0.01922 -0.28970 33 15 H 1S 0.16153 -0.00806 -0.17523 0.23630 -0.03422 34 16 H 1S 0.12151 -0.01585 0.22685 0.21646 0.00727 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28059 0.00131 0.02516 -0.01993 -0.01962 2 1PX 0.06976 0.12891 0.20791 0.18759 0.13972 3 1PY 0.16693 0.29774 -0.03705 -0.28536 0.05577 4 1PZ -0.11747 -0.23154 -0.13250 -0.16011 -0.07023 5 2 C 1S -0.28055 0.00142 0.02496 -0.01984 -0.01993 6 1PX -0.07116 0.13140 0.20748 0.18520 0.14103 7 1PY 0.16626 -0.29672 0.03889 0.28687 -0.05467 8 1PZ 0.11735 -0.23162 -0.13242 -0.16008 -0.07143 9 3 C 1S 0.23983 0.06009 -0.00919 -0.00424 0.02864 10 1PX -0.14948 0.01691 -0.08287 -0.24078 -0.00985 11 1PY -0.11985 -0.34611 -0.09921 -0.04895 -0.05053 12 1PZ 0.25289 -0.15545 0.15874 0.30675 0.14763 13 4 C 1S -0.14386 0.01048 -0.00307 -0.02077 0.02200 14 1PX 0.03143 -0.00520 -0.19990 0.11064 0.11347 15 1PY 0.09393 -0.09576 -0.04559 -0.19052 0.56177 16 1PZ 0.04956 -0.13639 0.42612 -0.22218 -0.03012 17 5 C 1S 0.14393 0.01024 -0.00308 -0.02079 0.02208 18 1PX -0.03223 -0.00588 -0.20022 0.10909 0.11773 19 1PY 0.09352 0.09567 0.04383 0.19147 -0.56088 20 1PZ -0.04991 -0.13638 0.42621 -0.22193 -0.03003 21 6 C 1S -0.23980 0.06018 -0.00934 -0.00426 0.02899 22 1PX 0.15033 0.01408 -0.08357 -0.24115 -0.00971 23 1PY -0.11846 0.34635 0.09839 0.04719 0.04760 24 1PZ -0.25306 -0.15531 0.15878 0.30665 0.14841 25 7 H 1S 0.25964 0.24380 0.13851 0.04715 0.10184 26 8 H 1S -0.25955 0.24391 0.13830 0.04722 0.10264 27 9 H 1S 0.18750 0.26309 0.05785 0.03517 0.03491 28 10 H 1S -0.12472 0.11926 -0.24204 0.19888 -0.16985 29 11 H 1S 0.12491 0.11915 -0.24204 0.19874 -0.17013 30 12 H 1S -0.24394 -0.14805 0.10457 0.23673 0.10598 31 13 H 1S 0.07758 -0.02135 0.28217 -0.07449 -0.25508 32 14 H 1S -0.07778 -0.02115 0.28212 -0.07455 -0.25537 33 15 H 1S 0.24384 -0.14813 0.10461 0.23687 0.10481 34 16 H 1S -0.18737 0.26320 0.05768 0.03531 0.03293 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 1 1 C 1S -0.06370 0.02299 0.06564 0.04701 0.02024 2 1PX 0.14336 0.28324 0.25168 0.04412 0.14710 3 1PY 0.00497 0.18587 0.02702 -0.38697 -0.00467 4 1PZ -0.20140 0.27684 -0.20600 0.19835 -0.13783 5 2 C 1S 0.06359 0.02321 -0.06553 0.04695 -0.02034 6 1PX -0.14231 0.28606 -0.25055 0.04054 -0.14731 7 1PY 0.00319 -0.18361 0.02379 0.38732 -0.00610 8 1PZ 0.20135 0.27555 0.20732 0.19843 0.13726 9 3 C 1S 0.05083 -0.00711 0.05263 0.00577 0.01049 10 1PX 0.08573 0.31222 0.11473 0.07541 0.10602 11 1PY 0.48491 0.04734 -0.01085 -0.32959 -0.05633 12 1PZ 0.11809 0.22687 -0.29409 -0.03765 -0.23683 13 4 C 1S 0.02244 0.01009 0.00113 0.00364 0.00034 14 1PX -0.00010 -0.30338 0.11841 -0.16881 -0.15826 15 1PY -0.00187 -0.03542 -0.00148 0.10796 -0.00170 16 1PZ 0.04538 -0.18862 -0.27046 -0.04897 0.37576 17 5 C 1S -0.02228 0.01008 -0.00109 0.00355 -0.00036 18 1PX 0.00045 -0.30328 -0.11979 -0.16799 0.15860 19 1PY -0.00519 0.03327 -0.00223 -0.10921 -0.00024 20 1PZ -0.04557 -0.19026 0.26941 -0.04942 -0.37575 21 6 C 1S -0.05068 -0.00687 -0.05271 0.00573 -0.01046 22 1PX -0.08932 0.31350 -0.11303 0.07290 -0.10599 23 1PY 0.48444 -0.04519 -0.01216 0.33022 -0.05761 24 1PZ -0.11700 0.22582 0.29517 -0.03698 0.23686 25 7 H 1S 0.12732 0.05372 0.27275 -0.22236 0.16204 26 8 H 1S -0.12670 0.05516 -0.27241 -0.22261 -0.16181 27 9 H 1S -0.34727 -0.08488 0.05356 0.26971 0.06244 28 10 H 1S -0.02499 0.09101 0.20017 -0.03149 -0.27937 29 11 H 1S 0.02395 0.09241 -0.19955 -0.03116 0.27939 30 12 H 1S -0.18633 0.09096 0.20067 -0.15830 0.18474 31 13 H 1S -0.03568 0.02455 0.20554 -0.00893 -0.28242 32 14 H 1S 0.03427 0.02560 -0.20544 -0.00871 0.28229 33 15 H 1S 0.18697 0.09154 -0.20023 -0.15869 -0.18443 34 16 H 1S 0.34738 -0.08491 -0.05410 0.26967 -0.06272 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.00074 0.00638 -0.00431 0.01677 -0.05372 2 1PX -0.19287 0.34956 -0.23043 0.34234 -0.30371 3 1PY -0.03529 0.02467 -0.04839 0.01045 -0.00417 4 1PZ -0.24225 0.30634 -0.21049 0.29136 -0.29861 5 2 C 1S -0.00021 0.00638 -0.00420 -0.01680 0.05368 6 1PX 0.22010 0.33337 -0.22746 -0.34484 0.30363 7 1PY -0.03513 -0.01907 0.04636 0.00812 -0.00161 8 1PZ 0.26567 0.28642 -0.20768 -0.29362 0.29845 9 3 C 1S -0.05912 -0.04215 -0.08126 0.01776 0.04909 10 1PX 0.46979 0.01721 0.48033 0.03299 -0.34798 11 1PY -0.15971 -0.03197 -0.14290 0.00572 0.09676 12 1PZ 0.26278 -0.05273 0.28375 0.02320 -0.17983 13 4 C 1S 0.02851 0.07393 0.04569 -0.06968 -0.05830 14 1PX -0.19917 0.48601 0.21716 -0.48638 -0.34848 15 1PY -0.02738 -0.09714 -0.04169 0.06814 0.05490 16 1PZ -0.10159 0.18994 0.09201 -0.19650 -0.14636 17 5 C 1S -0.02265 0.07610 0.04497 0.07039 0.05855 18 1PX 0.23634 0.46809 0.21095 0.48810 0.34858 19 1PY -0.01794 0.10247 0.04250 0.07229 0.05762 20 1PZ 0.11588 0.18123 0.08957 0.19732 0.14645 21 6 C 1S 0.05577 -0.04675 -0.08120 -0.01866 -0.04933 22 1PX -0.46537 0.05328 0.47914 -0.02763 0.34787 23 1PY -0.16022 0.04465 0.14651 0.00710 0.09970 24 1PZ -0.26586 -0.03213 0.28372 -0.01997 0.18014 25 7 H 1S 0.05336 -0.00871 -0.03347 -0.01119 0.00100 26 8 H 1S -0.05398 -0.00459 -0.03359 0.01078 -0.00105 27 9 H 1S 0.04165 0.00716 0.00702 0.00183 0.02132 28 10 H 1S 0.07641 0.02052 0.04251 0.03141 0.00193 29 11 H 1S -0.07470 0.02644 0.04296 -0.03108 -0.00192 30 12 H 1S 0.00277 -0.09726 0.01240 -0.07272 0.01728 31 13 H 1S -0.05180 0.01208 0.04884 -0.04276 0.00093 32 14 H 1S 0.05253 0.00811 0.04829 0.04325 -0.00076 33 15 H 1S -0.01048 -0.09666 0.01160 0.07275 -0.01731 34 16 H 1S -0.04091 0.01025 0.00711 -0.00189 -0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14344 0.07241 0.00604 0.02433 -0.24277 2 1PX -0.05969 -0.29701 -0.00648 -0.00133 0.07344 3 1PY 0.56910 0.06067 -0.03713 0.01690 -0.15014 4 1PZ 0.04753 0.29519 -0.00638 0.00457 -0.07010 5 2 C 1S 0.14364 0.07183 -0.00637 0.02414 -0.24120 6 1PX 0.05454 -0.29631 0.00678 -0.00112 0.07136 7 1PY 0.56944 -0.06382 -0.03680 -0.01776 0.15124 8 1PZ -0.04716 0.29512 0.00628 0.00470 -0.06952 9 3 C 1S 0.03944 -0.14386 -0.02898 -0.01913 0.14520 10 1PX 0.12895 -0.21987 -0.00099 -0.00909 0.10740 11 1PY 0.22617 -0.09015 0.00215 -0.04015 0.40411 12 1PZ -0.02674 0.31176 -0.00537 -0.01838 0.08032 13 4 C 1S 0.01088 0.00310 0.20554 -0.02276 0.01629 14 1PX 0.00015 0.01140 0.06385 0.17267 0.00074 15 1PY 0.02354 -0.00181 0.62736 0.02878 -0.01598 16 1PZ 0.00051 -0.00456 0.03036 -0.39874 -0.04790 17 5 C 1S -0.01084 0.00310 -0.20466 -0.02719 0.01623 18 1PX -0.00032 0.01143 -0.07236 0.17141 0.00040 19 1PY 0.02355 0.00193 0.62755 -0.01389 0.01650 20 1PZ -0.00049 -0.00454 -0.02152 -0.39986 -0.04797 21 6 C 1S -0.03961 -0.14402 0.02947 -0.01852 0.14599 22 1PX -0.13107 -0.22066 0.00111 -0.00941 0.11137 23 1PY 0.22547 0.08811 0.00171 0.04021 -0.40373 24 1PZ 0.02716 0.31210 0.00575 -0.01838 0.07947 25 7 H 1S -0.11056 0.31073 0.01466 -0.02074 0.16609 26 8 H 1S 0.11084 0.31073 -0.01438 -0.02099 0.16586 27 9 H 1S 0.24681 0.04537 0.02665 -0.02802 0.29814 28 10 H 1S 0.00327 -0.00751 0.17040 -0.36370 -0.06351 29 11 H 1S -0.00329 -0.00748 -0.16293 -0.36757 -0.06373 30 12 H 1S 0.07515 -0.20614 -0.01995 0.03872 -0.28607 31 13 H 1S -0.00909 0.00536 -0.17008 0.41086 0.02806 32 14 H 1S 0.00903 0.00540 0.16096 0.41395 0.02826 33 15 H 1S -0.07530 -0.20587 0.01924 0.03896 -0.28627 34 16 H 1S -0.24696 0.04582 -0.02653 -0.02866 0.29788 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S -0.35200 0.33985 -0.00534 0.07408 0.15040 2 1PX 0.24849 0.13180 0.05859 0.04244 -0.07768 3 1PY -0.03006 -0.05491 -0.03325 0.00480 -0.28537 4 1PZ -0.17359 -0.15554 -0.08077 -0.07032 0.10207 5 2 C 1S 0.35263 -0.34039 -0.00695 -0.07396 -0.15214 6 1PX -0.24877 -0.13146 0.05804 -0.04263 0.07962 7 1PY -0.03249 -0.05569 0.03294 0.00431 -0.28341 8 1PZ 0.17417 0.15579 -0.08026 0.07045 -0.10132 9 3 C 1S -0.21360 0.16639 0.39952 -0.00888 -0.18680 10 1PX -0.23214 -0.01977 -0.04544 -0.01067 0.04992 11 1PY -0.04050 0.11615 -0.14247 0.01574 0.36992 12 1PZ 0.34133 0.15095 0.14470 -0.01132 0.00710 13 4 C 1S -0.00720 0.08903 0.09892 -0.47050 -0.02667 14 1PX 0.01922 -0.03858 -0.02209 0.13180 -0.00487 15 1PY -0.00757 0.02378 -0.06832 -0.03085 -0.04009 16 1PZ 0.00283 0.01467 -0.01956 -0.06241 0.02921 17 5 C 1S 0.00717 -0.08929 0.09958 0.47114 0.02621 18 1PX -0.01922 0.03846 -0.02283 -0.13179 0.00520 19 1PY -0.00775 0.02392 0.06758 -0.03143 -0.04037 20 1PZ -0.00263 -0.01448 -0.01967 0.06215 -0.02911 21 6 C 1S 0.21323 -0.16720 0.39967 0.00794 0.18649 22 1PX 0.23197 0.01913 -0.04655 0.01074 -0.05198 23 1PY -0.03707 0.11567 0.14320 0.01563 0.36957 24 1PZ -0.34135 -0.15158 0.14471 0.01106 -0.00843 25 7 H 1S 0.04840 -0.39938 -0.05255 -0.11434 0.11152 26 8 H 1S -0.04834 0.40005 -0.05127 0.11434 -0.10923 27 9 H 1S 0.14786 0.00208 -0.38411 0.00086 0.43436 28 10 H 1S 0.00452 -0.03583 -0.10349 0.25270 0.01891 29 11 H 1S -0.00431 0.03621 -0.10374 -0.25352 -0.01839 30 12 H 1S 0.20166 0.31464 -0.32082 0.00348 -0.02406 31 13 H 1S -0.00325 0.07184 -0.07829 -0.40786 0.02369 32 14 H 1S 0.00310 -0.07173 -0.07811 0.40735 -0.02334 33 15 H 1S -0.20102 -0.31384 -0.32118 -0.00268 0.02540 34 16 H 1S -0.14904 -0.00099 -0.38506 -0.00005 -0.43423 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S -0.29864 0.01309 0.01740 0.06281 2 1PX -0.06700 -0.00916 0.03898 0.19771 3 1PY -0.24296 -0.02334 0.01579 0.05299 4 1PZ 0.12809 0.01315 -0.02935 -0.26122 5 2 C 1S -0.29778 -0.01227 0.01776 -0.06268 6 1PX -0.06918 0.01131 0.03809 -0.19830 7 1PY 0.24393 -0.02395 -0.01414 0.05124 8 1PZ 0.12839 -0.01462 -0.02799 0.26135 9 3 C 1S 0.09286 0.00370 0.10140 -0.31197 10 1PX 0.12717 0.00340 -0.04634 0.02399 11 1PY -0.14370 0.02462 0.01042 -0.08961 12 1PZ -0.22889 0.01175 0.05650 -0.17367 13 4 C 1S -0.04517 0.09842 -0.36218 0.06509 14 1PX 0.00366 0.16532 0.04706 0.01035 15 1PY 0.03333 0.01286 0.27309 -0.01639 16 1PZ 0.00739 -0.45005 0.05877 0.00121 17 5 C 1S -0.04502 -0.11649 -0.35597 -0.06451 18 1PX 0.00387 -0.16242 0.05726 -0.01029 19 1PY -0.03311 -0.00237 -0.27256 -0.01602 20 1PZ 0.00751 0.45210 0.03613 -0.00132 21 6 C 1S 0.09196 0.00152 0.10208 0.31132 22 1PX 0.12608 -0.00590 -0.04606 -0.02306 23 1PY 0.14277 0.02403 -0.01216 -0.08972 24 1PZ -0.22843 -0.00894 0.05734 0.17344 25 7 H 1S 0.39630 0.00952 -0.05203 -0.28378 26 8 H 1S 0.39655 -0.01206 -0.05066 0.28378 27 9 H 1S -0.20032 0.02278 -0.06218 0.10434 28 10 H 1S 0.04569 -0.41694 0.38514 -0.05692 29 11 H 1S 0.04558 0.43536 0.36312 0.05630 30 12 H 1S 0.17176 0.01260 -0.12914 -0.38402 31 13 H 1S 0.04070 -0.26254 0.33760 0.05582 32 14 H 1S 0.04100 0.27959 0.32494 -0.05635 33 15 H 1S 0.17215 -0.01908 -0.12763 0.38470 34 16 H 1S -0.19801 -0.02596 -0.06117 -0.10400 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.05268 1.00938 3 1PY 0.02921 0.02701 0.99331 4 1PZ -0.03460 -0.00509 -0.02305 1.05074 5 2 C 1S 0.28487 0.01860 -0.48747 0.03087 1.10057 6 1PX 0.01459 0.36966 -0.00939 0.24229 0.05290 7 1PY 0.48762 0.01782 -0.64805 0.01752 -0.02876 8 1PZ 0.03092 0.24242 -0.01554 0.31140 -0.03462 9 3 C 1S -0.00277 -0.00712 0.00746 -0.01580 0.29858 10 1PX -0.00236 0.00218 0.02560 -0.02079 0.33299 11 1PY -0.01312 -0.01882 0.01555 -0.00122 0.25745 12 1PZ -0.00891 -0.01477 -0.00075 -0.01490 -0.27034 13 4 C 1S -0.00624 0.03926 0.00595 0.02945 -0.00181 14 1PX -0.01330 0.21641 0.02416 0.17282 -0.00221 15 1PY 0.00007 -0.02846 -0.00581 -0.02396 0.00067 16 1PZ -0.00548 0.08630 0.01146 0.06746 0.00572 17 5 C 1S -0.00180 0.02102 0.00439 0.02370 -0.00624 18 1PX -0.00222 -0.00779 0.00042 -0.01332 -0.01329 19 1PY -0.00068 0.02384 0.00609 0.02093 -0.00017 20 1PZ 0.00572 0.00270 0.00786 0.00327 -0.00547 21 6 C 1S 0.29852 -0.36515 0.23728 0.25170 -0.00277 22 1PX 0.33512 0.19358 0.30772 0.62821 -0.00247 23 1PY -0.25468 0.34515 -0.06376 -0.12510 0.01310 24 1PZ 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0.00276 -0.00784 0.00325 0.04793 -0.17388 17 5 C 1S 0.03933 -0.00563 0.02947 -0.00427 -0.00869 18 1PX 0.21593 -0.02227 0.17228 -0.03243 0.00884 19 1PY 0.03010 -0.00574 0.02523 -0.00104 -0.02249 20 1PZ 0.08615 -0.01072 0.06727 -0.01396 0.00306 21 6 C 1S -0.00706 -0.00751 -0.01580 -0.03375 0.04153 22 1PX 0.00224 -0.02572 -0.02077 0.04119 -0.22923 23 1PY 0.01869 0.01549 0.00105 0.02960 -0.07327 24 1PZ -0.01475 0.00062 -0.01486 0.01845 -0.12812 25 7 H 1S -0.00759 -0.01998 -0.01002 0.03982 0.05899 26 8 H 1S 0.42710 -0.37827 -0.56413 -0.01270 -0.01418 27 9 H 1S 0.01600 0.00259 -0.00269 0.55290 -0.06973 28 10 H 1S 0.02818 -0.00417 0.02073 0.00668 -0.01392 29 11 H 1S -0.00247 -0.00100 -0.00103 0.00881 -0.03348 30 12 H 1S -0.03873 -0.01725 -0.03438 0.00452 -0.00093 31 13 H 1S -0.00865 0.00208 -0.00718 0.00895 -0.03445 32 14 H 1S 0.03163 -0.00780 0.03349 -0.00043 -0.02493 33 15 H 1S 0.02988 0.00620 0.00067 0.55217 -0.24832 34 16 H 1S 0.00278 0.06706 0.00969 0.01343 -0.01327 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.04782 1.07119 13 4 C 1S 0.04774 -0.06659 1.11903 14 1PX 0.14752 -0.22215 -0.01093 1.02281 15 1PY -0.01643 0.04902 -0.05842 0.00965 1.02282 16 1PZ 0.05726 -0.09430 -0.00610 -0.03902 0.00798 17 5 C 1S -0.00411 -0.01256 0.30556 0.07217 0.49457 18 1PX -0.00742 -0.01808 0.07566 0.66190 -0.04686 19 1PY 0.01005 -0.01462 -0.49410 0.05664 -0.64639 20 1PZ -0.00281 -0.00978 0.03002 0.22467 -0.01946 21 6 C 1S -0.02931 0.01852 -0.00427 -0.03249 0.00080 22 1PX 0.07123 -0.12779 -0.00869 0.00851 0.02248 23 1PY 0.02696 -0.04510 0.00405 0.00734 0.01031 24 1PZ 0.04408 -0.11514 -0.01254 -0.01826 0.01448 25 7 H 1S 0.02690 -0.02000 0.00346 0.00330 -0.00005 26 8 H 1S -0.00707 0.02011 0.00419 0.02530 -0.00132 27 9 H 1S -0.80697 -0.10566 -0.00497 -0.00255 -0.00107 28 10 H 1S 0.00267 -0.01081 0.55448 0.14605 -0.39583 29 11 H 1S 0.01329 -0.01844 -0.00745 -0.01682 -0.01209 30 12 H 1S 0.01641 0.00242 -0.00850 -0.05393 0.00713 31 13 H 1S 0.01404 -0.02080 -0.00970 -0.01897 -0.01506 32 14 H 1S 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-0.01060 0.07691 0.00585 33 15 H 1S 0.07760 -0.00634 0.00104 0.00253 0.04886 34 16 H 1S -0.01274 0.00219 -0.00232 0.00618 -0.00635 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S -0.02605 0.86254 33 15 H 1S 0.00585 0.00614 0.85078 34 16 H 1S 0.00681 -0.00197 0.00060 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.00000 1.00938 3 1PY 0.00000 0.00000 0.99331 4 1PZ 0.00000 0.00000 0.00000 1.05074 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00973 7 1PY 0.00000 0.99284 8 1PZ 0.00000 0.00000 1.05062 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98532 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07119 13 4 C 1S 0.00000 0.00000 1.11903 14 1PX 0.00000 0.00000 0.00000 1.02281 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02282 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.11900 18 1PX 0.00000 0.00000 1.02290 19 1PY 0.00000 0.00000 0.00000 1.02269 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.00000 0.98508 23 1PY 0.00000 0.00000 1.08816 24 1PZ 0.00000 0.00000 0.00000 1.07113 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86250 27 9 H 1S 0.00000 0.86532 28 10 H 1S 0.00000 0.00000 0.85613 29 11 H 1S 0.00000 0.00000 0.00000 0.85613 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.10059 2 1PX 1.00938 3 1PY 0.99331 4 1PZ 1.05074 5 2 C 1S 1.10057 6 1PX 1.00973 7 1PY 0.99284 8 1PZ 1.05062 9 3 C 1S 1.12398 10 1PX 0.98532 11 1PY 1.08813 12 1PZ 1.07119 13 4 C 1S 1.11903 14 1PX 1.02281 15 1PY 1.02282 16 1PZ 1.11573 17 5 C 1S 1.11900 18 1PX 1.02290 19 1PY 1.02269 20 1PZ 1.11570 21 6 C 1S 1.12397 22 1PX 0.98508 23 1PY 1.08816 24 1PZ 1.07113 25 7 H 1S 0.86249 26 8 H 1S 0.86250 27 9 H 1S 0.86532 28 10 H 1S 0.85613 29 11 H 1S 0.85613 30 12 H 1S 0.85080 31 13 H 1S 0.86254 32 14 H 1S 0.86254 33 15 H 1S 0.85078 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862502 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865320 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850798 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 H 0.000000 0.862542 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.154017 2 C -0.153761 3 C -0.268605 4 C -0.280401 5 C -0.280293 6 C -0.268340 7 H 0.137513 8 H 0.137498 9 H 0.134680 10 H 0.143868 11 H 0.143867 12 H 0.149202 13 H 0.137456 14 H 0.137458 15 H 0.149220 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016504 2 C -0.016264 3 C 0.015295 4 C 0.000925 5 C 0.001030 6 C 0.015518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0011 Z= 0.1479 Tot= 0.5518 N-N= 1.440481430314D+02 E-N=-2.461461413886D+02 KE=-2.102705715470D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057673 -1.075220 2 O -0.952659 -0.971420 3 O -0.926219 -0.941262 4 O -0.805960 -0.818322 5 O -0.751854 -0.777569 6 O -0.656492 -0.680202 7 O -0.619269 -0.613095 8 O -0.588274 -0.586495 9 O -0.530482 -0.499587 10 O -0.512338 -0.489801 11 O -0.501751 -0.505145 12 O -0.462278 -0.453812 13 O -0.461066 -0.480609 14 O -0.440226 -0.447712 15 O -0.429254 -0.457701 16 O -0.327559 -0.360849 17 O -0.325329 -0.354728 18 V 0.017320 -0.260066 19 V 0.030666 -0.254558 20 V 0.098253 -0.218326 21 V 0.184933 -0.168049 22 V 0.193658 -0.188142 23 V 0.209691 -0.151721 24 V 0.210098 -0.237049 25 V 0.216287 -0.211594 26 V 0.218222 -0.178891 27 V 0.224911 -0.243698 28 V 0.229002 -0.244545 29 V 0.234945 -0.245872 30 V 0.238246 -0.189032 31 V 0.239723 -0.207088 32 V 0.244455 -0.201756 33 V 0.244611 -0.228594 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102705715470D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FTS|RPM6|ZDO|C6H10|MH4815|05-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.5083161459,0. 6893104001,-0.0053191292|C,-1.5508457614,2.0998449922,-0.0067371754|C, -0.7005564086,2.831211122,0.7968157932|C,1.1649602245,2.1660049797,0.0 53543981|C,1.2059932898,0.7848454715,0.0553340023|C,-0.6154440234,0.01 20856875,0.7996853645|H,-2.0702854917,0.154077404,-0.7702107639|H,-2.1 44061737,2.5986811544,-0.7726577691|H,-0.6175018376,3.9044142742,0.688 0639665|H,0.9944828532,2.7123652144,-0.866228047|H,1.069269826,0.22710 13977,-0.8632979325|H,-0.3217004794,0.3922154138,1.7731893701|H,1.7411 796363,0.2455165383,0.8268345699|H,1.6667678286,2.7383765475,0.8235878 083|H,-0.3841499704,2.4713641161,1.7708883739|H,-0.468456683,-1.054530 9933,0.6933575876||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMS D=4.527e-009|RMSF=2.019e-005|Dipole=0.208435,0.0059109,0.0604767|PG=C0 1 [X(C6H10)]||@ Luck is a matter of preparation meeting opportunity. -- Oprah Winfrey Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 19:10:23 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.5083161459,0.6893104001,-0.0053191292 C,0,-1.5508457614,2.0998449922,-0.0067371754 C,0,-0.7005564086,2.831211122,0.7968157932 C,0,1.1649602245,2.1660049797,0.053543981 C,0,1.2059932898,0.7848454715,0.0553340023 C,0,-0.6154440234,0.0120856875,0.7996853645 H,0,-2.0702854917,0.154077404,-0.7702107639 H,0,-2.144061737,2.5986811544,-0.7726577691 H,0,-0.6175018376,3.9044142742,0.6880639665 H,0,0.9944828532,2.7123652144,-0.866228047 H,0,1.069269826,0.2271013977,-0.8632979325 H,0,-0.3217004794,0.3922154138,1.7731893701 H,0,1.7411796363,0.2455165383,0.8268345699 H,0,1.6667678286,2.7383765475,0.8235878083 H,0,-0.3841499704,2.4713641161,1.7708883739 H,0,-0.468456683,-1.0545309933,0.6933575876 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3797 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0897 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.1154 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(3,15) 1.0856 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3818 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.0833 calculate D2E/DX2 analytically ! ! R11 R(4,14) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,15) 2.3329 calculate D2E/DX2 analytically ! ! R13 R(5,6) 2.114 calculate D2E/DX2 analytically ! ! R14 R(5,11) 1.0834 calculate D2E/DX2 analytically ! ! R15 R(5,12) 2.3322 calculate D2E/DX2 analytically ! ! R16 R(5,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(6,12) 1.0856 calculate D2E/DX2 analytically ! ! R18 R(6,16) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(12,13) 2.2743 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7087 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 118.3414 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 120.1443 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.7097 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 118.3393 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 120.1462 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 99.913 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 120.9706 calculate D2E/DX2 analytically ! ! A9 A(2,3,15) 121.77 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 102.0585 calculate D2E/DX2 analytically ! ! A11 A(9,3,15) 113.3688 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 109.8797 calculate D2E/DX2 analytically ! ! A13 A(3,4,10) 90.0543 calculate D2E/DX2 analytically ! ! A14 A(3,4,14) 89.5756 calculate D2E/DX2 analytically ! ! A15 A(5,4,10) 120.6569 calculate D2E/DX2 analytically ! ! A16 A(5,4,14) 120.9107 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 98.6039 calculate D2E/DX2 analytically ! ! A18 A(10,4,14) 114.2141 calculate D2E/DX2 analytically ! ! A19 A(10,4,15) 117.0334 calculate D2E/DX2 analytically ! ! A20 A(14,4,15) 73.4422 calculate D2E/DX2 analytically ! ! A21 A(4,5,6) 109.8926 calculate D2E/DX2 analytically ! ! A22 A(4,5,11) 120.6476 calculate D2E/DX2 analytically ! ! A23 A(4,5,12) 98.6142 calculate D2E/DX2 analytically ! ! A24 A(4,5,13) 120.8943 calculate D2E/DX2 analytically ! ! A25 A(6,5,11) 90.0938 calculate D2E/DX2 analytically ! ! A26 A(6,5,13) 89.5937 calculate D2E/DX2 analytically ! ! A27 A(11,5,12) 117.0809 calculate D2E/DX2 analytically ! ! A28 A(11,5,13) 114.2115 calculate D2E/DX2 analytically ! ! A29 A(1,6,5) 99.9454 calculate D2E/DX2 analytically ! ! A30 A(1,6,12) 121.7635 calculate D2E/DX2 analytically ! ! A31 A(1,6,16) 120.9598 calculate D2E/DX2 analytically ! ! A32 A(5,6,16) 102.047 calculate D2E/DX2 analytically ! ! A33 A(12,6,16) 113.3641 calculate D2E/DX2 analytically ! ! A34 A(6,12,13) 81.3557 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7398 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7386 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0036 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -59.6446 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) 33.472 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) -170.2723 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 109.9071 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) -156.9763 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -0.7206 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 59.6098 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 170.2333 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) -33.4458 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -109.9476 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 0.6759 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) 156.9968 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -52.0777 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 70.7796 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,14) -175.006 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -176.9339 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) -54.0766 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,14) 60.1378 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,6) 0.0063 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,11) 102.5056 calculate D2E/DX2 analytically ! ! D25 D(3,4,5,12) -26.1738 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,13) -101.9828 calculate D2E/DX2 analytically ! ! D27 D(10,4,5,6) -102.4386 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,11) 0.0606 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,12) -128.6187 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,13) 155.5723 calculate D2E/DX2 analytically ! ! D31 D(14,4,5,6) 101.9717 calculate D2E/DX2 analytically ! ! D32 D(14,4,5,11) -155.5291 calculate D2E/DX2 analytically ! ! D33 D(14,4,5,12) 75.7915 calculate D2E/DX2 analytically ! ! D34 D(14,4,5,13) -0.0174 calculate D2E/DX2 analytically ! ! D35 D(15,4,5,6) 26.1741 calculate D2E/DX2 analytically ! ! D36 D(15,4,5,11) 128.6733 calculate D2E/DX2 analytically ! ! D37 D(15,4,5,12) -0.006 calculate D2E/DX2 analytically ! ! D38 D(15,4,5,13) -75.815 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 52.0704 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,16) 176.923 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -70.797 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,16) 54.0556 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 174.9915 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,16) -60.1559 calculate D2E/DX2 analytically ! ! D45 D(1,6,12,13) -122.7682 calculate D2E/DX2 analytically ! ! D46 D(13,6,12,5) 22.6771 calculate D2E/DX2 analytically ! ! D47 D(16,6,12,13) 79.326 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.508316 0.689310 -0.005319 2 6 0 -1.550846 2.099845 -0.006737 3 6 0 -0.700556 2.831211 0.796816 4 6 0 1.164960 2.166005 0.053544 5 6 0 1.205993 0.784845 0.055334 6 6 0 -0.615444 0.012086 0.799685 7 1 0 -2.070285 0.154077 -0.770211 8 1 0 -2.144062 2.598681 -0.772658 9 1 0 -0.617502 3.904414 0.688064 10 1 0 0.994483 2.712365 -0.866228 11 1 0 1.069270 0.227101 -0.863298 12 1 0 -0.321700 0.392215 1.773189 13 1 0 1.741180 0.245517 0.826835 14 1 0 1.666768 2.738377 0.823588 15 1 0 -0.384150 2.471364 1.770888 16 1 0 -0.468457 -1.054531 0.693358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411176 0.000000 3 C 2.425621 1.379705 0.000000 4 C 3.054586 2.717280 2.115444 0.000000 5 C 2.716667 3.055035 2.893500 1.381770 0.000000 6 C 1.379814 2.425703 2.820411 2.892393 2.113966 7 H 1.089653 2.153769 3.390984 3.897851 3.437062 8 H 2.153759 1.089668 2.145000 3.437942 3.898518 9 H 3.407524 2.147173 1.081892 2.569407 3.668404 10 H 3.331354 2.755468 2.377603 1.083306 2.146939 11 H 2.755669 3.332547 3.559445 2.146882 1.083354 12 H 2.158568 2.755891 2.654343 2.883343 2.332174 13 H 3.383586 3.869213 3.556514 2.149019 1.082827 14 H 3.868710 3.383814 2.369295 1.082768 2.149142 15 H 2.755790 2.158508 1.085551 2.332865 2.883752 16 H 2.147193 3.407607 3.894042 3.667324 2.567910 6 7 8 9 10 6 C 0.000000 7 H 2.145064 0.000000 8 H 3.391078 2.445718 0.000000 9 H 3.893929 4.278104 2.483754 0.000000 10 H 3.557898 3.993352 3.141996 2.536789 0.000000 11 H 2.376974 3.141784 3.994760 4.332961 2.486391 12 H 1.085585 3.095665 3.830252 3.687891 3.752593 13 H 2.368312 4.133543 4.815689 4.355476 3.083725 14 H 3.555520 4.815014 4.133998 2.568248 1.818824 15 H 2.654201 3.830151 3.095662 1.811241 2.985480 16 H 1.081934 2.483671 4.278179 4.961187 4.331513 11 12 13 14 15 11 H 0.000000 12 H 2.985486 0.000000 13 H 1.818887 2.274331 0.000000 14 H 3.083681 3.218730 2.493972 0.000000 15 H 3.753409 2.080088 3.219109 2.274849 0.000000 16 H 2.535816 1.811256 2.567184 4.354571 3.687834 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] 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 1.257345 0.710430 -0.285030 2 6 0 1.263203 -0.700734 -0.285042 3 6 0 0.385504 -1.408991 0.509692 4 6 0 -1.453899 -0.696235 -0.254295 5 6 0 -1.459029 0.685526 -0.253875 6 6 0 0.373684 1.411396 0.509751 7 1 0 1.841319 1.230150 -1.044113 8 1 0 1.851540 -1.215546 -1.044124 9 1 0 0.275765 -2.479776 0.400759 10 1 0 -1.287697 -1.247715 -1.171791 11 1 0 -1.297876 1.238654 -1.171336 12 1 0 0.059594 1.039954 1.480252 13 1 0 -1.988368 1.239314 0.511391 14 1 0 -1.978757 -1.254640 0.510620 15 1 0 0.067992 -1.040117 1.480020 16 1 0 0.255640 2.481370 0.401117 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992843 3.8662019 2.4556967 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.376037914413 1.342518687304 -0.538627909143 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 2.387108441783 -1.324195109309 -0.538651729403 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 0.728497879446 -2.662607125760 0.963177998556 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 -2.747471685419 -1.315693263958 -0.480548800898 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 -2.757166029764 1.295455614661 -0.479754213516 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 0.706160238227 2.667151225985 0.963290261263 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 3.479589365059 2.324647250829 -1.973088422701 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 3.498903940077 -2.297049563492 -1.973108244940 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 0.521119722621 -4.686097791558 0.757324584704 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.433393911505 -2.357840219262 -2.214364652650 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 H11 Shell 11 S 6 bf 29 - 29 -2.452630122554 2.340717504183 -2.213504065513 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 H12 Shell 12 S 6 bf 30 - 30 0.112615916137 1.965228276008 2.797271602104 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 31 - 31 -3.757470265165 2.341964579300 0.966389376961 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 32 - 32 -3.739309409961 -2.370925157039 0.964932317184 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 33 - 33 0.128485413874 -1.965535623301 2.796833272182 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 34 - 34 0.483088799298 4.689110570797 0.758000591523 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 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0481430314 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= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Third Year\Computational Laboratory\mhardstex1_ts_method3tsopt_attempt1.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=895124. 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) = 0.112860271731 A.U. after 2 cycles NFock= 1 Conv=0.12D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 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=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.47D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.71D-07 Max=3.31D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=7.99D-08 Max=1.05D-06 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.90D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.61D-09 Max=1.31D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 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) Virtual (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 -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09825 0.18493 0.19366 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22491 Alpha virt. eigenvalues -- 0.22900 0.23494 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95266 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42072 -0.30359 0.28828 -0.26976 -0.18313 2 1PX -0.08894 -0.01629 -0.08393 -0.15072 -0.01537 3 1PY -0.06884 0.06975 0.20418 0.20318 -0.12137 4 1PZ 0.05900 -0.01150 0.06470 0.17735 -0.00890 5 2 C 1S 0.42068 -0.30462 -0.28738 -0.26947 0.18345 6 1PX -0.08947 -0.01538 0.08233 -0.14906 0.01667 7 1PY 0.06814 -0.06915 0.20507 -0.20463 -0.12101 8 1PZ 0.05899 -0.01173 -0.06468 0.17739 0.00851 9 3 C 1S 0.34928 -0.09024 -0.47044 0.36875 0.04110 10 1PX 0.04106 -0.11773 -0.05584 -0.05811 0.16470 11 1PY 0.09864 -0.04032 0.01093 -0.08517 0.02375 12 1PZ -0.05783 0.03562 0.05753 0.12098 -0.05086 13 4 C 1S 0.27701 0.50591 -0.12039 -0.12841 -0.40893 14 1PX 0.04568 -0.04538 -0.03299 0.05767 0.03575 15 1PY 0.06307 0.14399 0.08475 -0.08279 0.27859 16 1PZ 0.01260 -0.00504 -0.01088 0.06218 0.00319 17 5 C 1S 0.27716 0.50636 0.11840 -0.12781 0.40899 18 1PX 0.04620 -0.04425 0.03266 0.05708 -0.03806 19 1PY -0.06264 -0.14401 0.08564 0.08360 0.27822 20 1PZ 0.01258 -0.00509 0.01100 0.06228 -0.00312 21 6 C 1S 0.34948 -0.08842 0.47072 0.36854 -0.04161 22 1PX 0.04181 -0.11801 0.05615 -0.05893 -0.16498 23 1PY -0.09827 0.03936 0.01134 0.08470 0.02244 24 1PZ -0.05784 0.03537 -0.05760 0.12108 0.05060 25 7 H 1S 0.13870 -0.12343 0.13537 -0.18315 -0.11900 26 8 H 1S 0.13868 -0.12390 -0.13498 -0.18299 0.11933 27 9 H 1S 0.12141 -0.01670 -0.22676 0.21655 -0.00749 28 10 H 1S 0.11890 0.19644 -0.08249 -0.05964 -0.27191 29 11 H 1S 0.11896 0.19676 0.08170 -0.05930 0.27192 30 12 H 1S 0.16161 -0.00738 0.17524 0.23627 0.03379 31 13 H 1S 0.11329 0.21082 0.07896 -0.01882 0.28966 32 14 H 1S 0.11321 0.21051 -0.07979 -0.01922 -0.28970 33 15 H 1S 0.16153 -0.00806 -0.17523 0.23630 -0.03422 34 16 H 1S 0.12151 -0.01585 0.22685 0.21646 0.00727 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28059 0.00131 0.02516 -0.01993 -0.01962 2 1PX 0.06976 0.12891 0.20791 0.18759 0.13972 3 1PY 0.16693 0.29774 -0.03705 -0.28536 0.05577 4 1PZ -0.11747 -0.23154 -0.13250 -0.16011 -0.07023 5 2 C 1S -0.28055 0.00142 0.02496 -0.01984 -0.01993 6 1PX -0.07116 0.13140 0.20748 0.18520 0.14103 7 1PY 0.16626 -0.29672 0.03889 0.28687 -0.05467 8 1PZ 0.11735 -0.23162 -0.13242 -0.16008 -0.07143 9 3 C 1S 0.23983 0.06009 -0.00919 -0.00424 0.02864 10 1PX -0.14948 0.01691 -0.08287 -0.24078 -0.00985 11 1PY -0.11985 -0.34611 -0.09921 -0.04895 -0.05053 12 1PZ 0.25289 -0.15545 0.15874 0.30675 0.14763 13 4 C 1S -0.14386 0.01048 -0.00307 -0.02077 0.02200 14 1PX 0.03143 -0.00520 -0.19990 0.11064 0.11347 15 1PY 0.09393 -0.09576 -0.04559 -0.19052 0.56177 16 1PZ 0.04956 -0.13639 0.42612 -0.22218 -0.03012 17 5 C 1S 0.14393 0.01024 -0.00308 -0.02079 0.02208 18 1PX -0.03223 -0.00588 -0.20022 0.10909 0.11773 19 1PY 0.09352 0.09567 0.04383 0.19147 -0.56088 20 1PZ -0.04991 -0.13638 0.42621 -0.22193 -0.03003 21 6 C 1S -0.23980 0.06018 -0.00934 -0.00426 0.02899 22 1PX 0.15033 0.01408 -0.08357 -0.24115 -0.00971 23 1PY -0.11846 0.34635 0.09839 0.04719 0.04760 24 1PZ -0.25306 -0.15531 0.15878 0.30665 0.14841 25 7 H 1S 0.25964 0.24380 0.13851 0.04715 0.10184 26 8 H 1S -0.25955 0.24391 0.13830 0.04722 0.10264 27 9 H 1S 0.18750 0.26309 0.05785 0.03517 0.03491 28 10 H 1S -0.12472 0.11926 -0.24204 0.19888 -0.16985 29 11 H 1S 0.12491 0.11915 -0.24204 0.19874 -0.17013 30 12 H 1S -0.24394 -0.14805 0.10457 0.23673 0.10598 31 13 H 1S 0.07758 -0.02135 0.28217 -0.07449 -0.25508 32 14 H 1S -0.07778 -0.02115 0.28212 -0.07455 -0.25537 33 15 H 1S 0.24384 -0.14813 0.10461 0.23687 0.10481 34 16 H 1S -0.18737 0.26320 0.05768 0.03531 0.03293 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46228 -0.46107 -0.44023 -0.42925 1 1 C 1S -0.06370 0.02299 0.06564 0.04701 0.02024 2 1PX 0.14336 0.28324 0.25168 0.04412 0.14710 3 1PY 0.00497 0.18587 0.02702 -0.38697 -0.00467 4 1PZ -0.20140 0.27684 -0.20600 0.19835 -0.13783 5 2 C 1S 0.06359 0.02321 -0.06553 0.04695 -0.02034 6 1PX -0.14231 0.28606 -0.25055 0.04054 -0.14731 7 1PY 0.00319 -0.18361 0.02379 0.38732 -0.00610 8 1PZ 0.20135 0.27555 0.20732 0.19843 0.13726 9 3 C 1S 0.05083 -0.00711 0.05263 0.00577 0.01049 10 1PX 0.08573 0.31222 0.11473 0.07541 0.10602 11 1PY 0.48491 0.04734 -0.01085 -0.32959 -0.05633 12 1PZ 0.11809 0.22687 -0.29409 -0.03765 -0.23683 13 4 C 1S 0.02244 0.01009 0.00113 0.00364 0.00034 14 1PX -0.00010 -0.30338 0.11841 -0.16881 -0.15826 15 1PY -0.00187 -0.03542 -0.00148 0.10796 -0.00170 16 1PZ 0.04538 -0.18862 -0.27046 -0.04897 0.37576 17 5 C 1S -0.02228 0.01008 -0.00109 0.00355 -0.00036 18 1PX 0.00045 -0.30328 -0.11979 -0.16799 0.15860 19 1PY -0.00519 0.03327 -0.00223 -0.10921 -0.00024 20 1PZ -0.04557 -0.19026 0.26941 -0.04942 -0.37575 21 6 C 1S -0.05068 -0.00687 -0.05271 0.00573 -0.01046 22 1PX -0.08932 0.31350 -0.11303 0.07290 -0.10599 23 1PY 0.48444 -0.04519 -0.01216 0.33022 -0.05761 24 1PZ -0.11700 0.22582 0.29517 -0.03698 0.23686 25 7 H 1S 0.12732 0.05372 0.27275 -0.22236 0.16204 26 8 H 1S -0.12670 0.05516 -0.27241 -0.22261 -0.16181 27 9 H 1S -0.34727 -0.08488 0.05356 0.26971 0.06244 28 10 H 1S -0.02499 0.09101 0.20017 -0.03149 -0.27937 29 11 H 1S 0.02395 0.09241 -0.19955 -0.03116 0.27939 30 12 H 1S -0.18633 0.09096 0.20067 -0.15830 0.18474 31 13 H 1S -0.03568 0.02455 0.20554 -0.00893 -0.28242 32 14 H 1S 0.03427 0.02560 -0.20544 -0.00871 0.28229 33 15 H 1S 0.18697 0.09154 -0.20023 -0.15869 -0.18443 34 16 H 1S 0.34738 -0.08491 -0.05410 0.26967 -0.06272 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01732 0.03067 0.09825 1 1 C 1S 0.00074 0.00638 -0.00431 0.01677 -0.05372 2 1PX -0.19287 0.34956 -0.23043 0.34234 -0.30371 3 1PY -0.03529 0.02467 -0.04839 0.01045 -0.00417 4 1PZ -0.24225 0.30634 -0.21049 0.29136 -0.29861 5 2 C 1S -0.00021 0.00638 -0.00420 -0.01680 0.05368 6 1PX 0.22010 0.33337 -0.22746 -0.34484 0.30363 7 1PY -0.03513 -0.01907 0.04636 0.00812 -0.00161 8 1PZ 0.26567 0.28642 -0.20768 -0.29362 0.29845 9 3 C 1S -0.05912 -0.04215 -0.08126 0.01776 0.04909 10 1PX 0.46979 0.01721 0.48033 0.03299 -0.34798 11 1PY -0.15971 -0.03197 -0.14290 0.00572 0.09676 12 1PZ 0.26278 -0.05273 0.28375 0.02320 -0.17983 13 4 C 1S 0.02851 0.07393 0.04569 -0.06968 -0.05830 14 1PX -0.19916 0.48601 0.21716 -0.48638 -0.34848 15 1PY -0.02738 -0.09714 -0.04169 0.06814 0.05490 16 1PZ -0.10159 0.18994 0.09201 -0.19650 -0.14636 17 5 C 1S -0.02265 0.07610 0.04497 0.07039 0.05855 18 1PX 0.23634 0.46809 0.21095 0.48810 0.34858 19 1PY -0.01794 0.10247 0.04250 0.07229 0.05762 20 1PZ 0.11588 0.18123 0.08957 0.19732 0.14645 21 6 C 1S 0.05577 -0.04675 -0.08120 -0.01866 -0.04933 22 1PX -0.46537 0.05328 0.47914 -0.02763 0.34787 23 1PY -0.16022 0.04465 0.14651 0.00710 0.09970 24 1PZ -0.26586 -0.03213 0.28372 -0.01997 0.18014 25 7 H 1S 0.05336 -0.00871 -0.03347 -0.01119 0.00100 26 8 H 1S -0.05398 -0.00459 -0.03359 0.01078 -0.00105 27 9 H 1S 0.04165 0.00716 0.00702 0.00183 0.02132 28 10 H 1S 0.07641 0.02052 0.04251 0.03141 0.00193 29 11 H 1S -0.07470 0.02644 0.04296 -0.03108 -0.00192 30 12 H 1S 0.00277 -0.09726 0.01240 -0.07272 0.01728 31 13 H 1S -0.05180 0.01208 0.04884 -0.04276 0.00093 32 14 H 1S 0.05253 0.00811 0.04829 0.04325 -0.00076 33 15 H 1S -0.01048 -0.09666 0.01160 0.07275 -0.01731 34 16 H 1S -0.04091 0.01025 0.00711 -0.00189 -0.02131 21 22 23 24 25 V V V V V Eigenvalues -- 0.18493 0.19366 0.20969 0.21010 0.21629 1 1 C 1S -0.14344 0.07241 0.00604 0.02433 -0.24277 2 1PX -0.05969 -0.29701 -0.00648 -0.00133 0.07344 3 1PY 0.56910 0.06067 -0.03713 0.01690 -0.15014 4 1PZ 0.04753 0.29519 -0.00638 0.00457 -0.07010 5 2 C 1S 0.14364 0.07183 -0.00637 0.02414 -0.24120 6 1PX 0.05454 -0.29631 0.00678 -0.00112 0.07136 7 1PY 0.56944 -0.06382 -0.03680 -0.01776 0.15124 8 1PZ -0.04716 0.29512 0.00628 0.00470 -0.06952 9 3 C 1S 0.03944 -0.14386 -0.02898 -0.01913 0.14520 10 1PX 0.12895 -0.21987 -0.00099 -0.00909 0.10740 11 1PY 0.22617 -0.09015 0.00215 -0.04015 0.40411 12 1PZ -0.02674 0.31176 -0.00537 -0.01838 0.08032 13 4 C 1S 0.01088 0.00310 0.20554 -0.02276 0.01629 14 1PX 0.00015 0.01140 0.06385 0.17267 0.00074 15 1PY 0.02354 -0.00181 0.62736 0.02878 -0.01598 16 1PZ 0.00051 -0.00456 0.03036 -0.39874 -0.04790 17 5 C 1S -0.01084 0.00310 -0.20466 -0.02719 0.01623 18 1PX -0.00032 0.01143 -0.07236 0.17141 0.00040 19 1PY 0.02355 0.00193 0.62755 -0.01389 0.01650 20 1PZ -0.00049 -0.00454 -0.02152 -0.39986 -0.04797 21 6 C 1S -0.03961 -0.14402 0.02947 -0.01852 0.14599 22 1PX -0.13107 -0.22066 0.00111 -0.00941 0.11137 23 1PY 0.22547 0.08811 0.00171 0.04021 -0.40373 24 1PZ 0.02716 0.31210 0.00575 -0.01838 0.07947 25 7 H 1S -0.11056 0.31073 0.01466 -0.02074 0.16609 26 8 H 1S 0.11084 0.31073 -0.01438 -0.02099 0.16586 27 9 H 1S 0.24681 0.04537 0.02665 -0.02802 0.29814 28 10 H 1S 0.00327 -0.00751 0.17040 -0.36370 -0.06351 29 11 H 1S -0.00329 -0.00748 -0.16293 -0.36757 -0.06373 30 12 H 1S 0.07515 -0.20614 -0.01995 0.03872 -0.28607 31 13 H 1S -0.00909 0.00536 -0.17008 0.41086 0.02806 32 14 H 1S 0.00903 0.00540 0.16096 0.41395 0.02826 33 15 H 1S -0.07530 -0.20587 0.01924 0.03896 -0.28627 34 16 H 1S -0.24696 0.04582 -0.02653 -0.02866 0.29788 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22491 0.22900 0.23494 0.23825 1 1 C 1S -0.35200 0.33985 -0.00534 0.07408 0.15040 2 1PX 0.24849 0.13180 0.05859 0.04244 -0.07768 3 1PY -0.03006 -0.05491 -0.03325 0.00480 -0.28537 4 1PZ -0.17359 -0.15554 -0.08077 -0.07032 0.10207 5 2 C 1S 0.35263 -0.34039 -0.00695 -0.07396 -0.15214 6 1PX -0.24877 -0.13146 0.05804 -0.04263 0.07962 7 1PY -0.03249 -0.05569 0.03294 0.00431 -0.28341 8 1PZ 0.17417 0.15579 -0.08026 0.07045 -0.10132 9 3 C 1S -0.21360 0.16639 0.39952 -0.00888 -0.18680 10 1PX -0.23214 -0.01977 -0.04544 -0.01067 0.04992 11 1PY -0.04050 0.11615 -0.14247 0.01574 0.36992 12 1PZ 0.34133 0.15095 0.14470 -0.01132 0.00710 13 4 C 1S -0.00720 0.08903 0.09892 -0.47050 -0.02667 14 1PX 0.01922 -0.03858 -0.02209 0.13180 -0.00487 15 1PY -0.00757 0.02378 -0.06832 -0.03085 -0.04009 16 1PZ 0.00283 0.01467 -0.01956 -0.06241 0.02921 17 5 C 1S 0.00717 -0.08929 0.09958 0.47114 0.02621 18 1PX -0.01922 0.03846 -0.02283 -0.13179 0.00520 19 1PY -0.00775 0.02392 0.06758 -0.03143 -0.04037 20 1PZ -0.00263 -0.01448 -0.01967 0.06215 -0.02911 21 6 C 1S 0.21323 -0.16720 0.39967 0.00794 0.18649 22 1PX 0.23197 0.01913 -0.04655 0.01074 -0.05198 23 1PY -0.03707 0.11567 0.14320 0.01563 0.36957 24 1PZ -0.34135 -0.15158 0.14471 0.01106 -0.00843 25 7 H 1S 0.04840 -0.39938 -0.05255 -0.11434 0.11152 26 8 H 1S -0.04834 0.40005 -0.05127 0.11434 -0.10923 27 9 H 1S 0.14786 0.00208 -0.38411 0.00086 0.43436 28 10 H 1S 0.00452 -0.03583 -0.10349 0.25270 0.01891 29 11 H 1S -0.00431 0.03621 -0.10374 -0.25352 -0.01839 30 12 H 1S 0.20166 0.31464 -0.32082 0.00348 -0.02406 31 13 H 1S -0.00325 0.07184 -0.07829 -0.40786 0.02369 32 14 H 1S 0.00310 -0.07173 -0.07811 0.40735 -0.02334 33 15 H 1S -0.20102 -0.31384 -0.32118 -0.00268 0.02540 34 16 H 1S -0.14904 -0.00099 -0.38506 -0.00005 -0.43423 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24927 1 1 C 1S -0.29864 0.01309 0.01740 0.06281 2 1PX -0.06700 -0.00916 0.03898 0.19771 3 1PY -0.24296 -0.02334 0.01579 0.05299 4 1PZ 0.12809 0.01315 -0.02935 -0.26122 5 2 C 1S -0.29778 -0.01227 0.01776 -0.06268 6 1PX -0.06918 0.01131 0.03809 -0.19830 7 1PY 0.24393 -0.02395 -0.01414 0.05124 8 1PZ 0.12839 -0.01462 -0.02799 0.26135 9 3 C 1S 0.09286 0.00370 0.10140 -0.31197 10 1PX 0.12717 0.00340 -0.04634 0.02399 11 1PY -0.14370 0.02462 0.01042 -0.08961 12 1PZ -0.22889 0.01175 0.05650 -0.17367 13 4 C 1S -0.04517 0.09842 -0.36218 0.06509 14 1PX 0.00366 0.16532 0.04706 0.01035 15 1PY 0.03333 0.01286 0.27309 -0.01639 16 1PZ 0.00739 -0.45005 0.05877 0.00121 17 5 C 1S -0.04502 -0.11649 -0.35597 -0.06451 18 1PX 0.00387 -0.16242 0.05726 -0.01029 19 1PY -0.03311 -0.00237 -0.27256 -0.01602 20 1PZ 0.00751 0.45210 0.03613 -0.00132 21 6 C 1S 0.09196 0.00152 0.10208 0.31132 22 1PX 0.12608 -0.00590 -0.04606 -0.02306 23 1PY 0.14277 0.02403 -0.01216 -0.08972 24 1PZ -0.22843 -0.00894 0.05734 0.17344 25 7 H 1S 0.39630 0.00952 -0.05203 -0.28378 26 8 H 1S 0.39655 -0.01206 -0.05066 0.28378 27 9 H 1S -0.20032 0.02278 -0.06218 0.10434 28 10 H 1S 0.04570 -0.41693 0.38514 -0.05692 29 11 H 1S 0.04558 0.43536 0.36311 0.05630 30 12 H 1S 0.17176 0.01260 -0.12914 -0.38402 31 13 H 1S 0.04070 -0.26254 0.33760 0.05582 32 14 H 1S 0.04100 0.27959 0.32494 -0.05635 33 15 H 1S 0.17215 -0.01908 -0.12763 0.38470 34 16 H 1S -0.19801 -0.02596 -0.06117 -0.10400 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.05268 1.00938 3 1PY 0.02921 0.02701 0.99331 4 1PZ -0.03460 -0.00509 -0.02305 1.05074 5 2 C 1S 0.28487 0.01860 -0.48747 0.03087 1.10057 6 1PX 0.01459 0.36966 -0.00939 0.24229 0.05290 7 1PY 0.48762 0.01782 -0.64805 0.01752 -0.02876 8 1PZ 0.03092 0.24242 -0.01554 0.31140 -0.03462 9 3 C 1S -0.00277 -0.00712 0.00746 -0.01580 0.29858 10 1PX -0.00236 0.00218 0.02560 -0.02079 0.33299 11 1PY -0.01312 -0.01882 0.01555 -0.00122 0.25745 12 1PZ -0.00891 -0.01477 -0.00075 -0.01490 -0.27034 13 4 C 1S -0.00624 0.03926 0.00595 0.02945 -0.00181 14 1PX -0.01330 0.21641 0.02416 0.17282 -0.00221 15 1PY 0.00007 -0.02846 -0.00581 -0.02396 0.00067 16 1PZ -0.00548 0.08630 0.01146 0.06746 0.00572 17 5 C 1S -0.00180 0.02102 0.00439 0.02370 -0.00624 18 1PX -0.00222 -0.00779 0.00042 -0.01332 -0.01329 19 1PY -0.00068 0.02384 0.00609 0.02093 -0.00017 20 1PZ 0.00572 0.00270 0.00786 0.00327 -0.00547 21 6 C 1S 0.29852 -0.36515 0.23728 0.25170 -0.00277 22 1PX 0.33512 0.19358 0.30772 0.62821 -0.00247 23 1PY -0.25468 0.34515 -0.06376 -0.12510 0.01310 24 1PZ -0.27034 0.51741 -0.17857 0.07693 -0.00890 25 7 H 1S 0.56723 0.42391 0.38183 -0.56411 -0.01954 26 8 H 1S -0.01954 -0.00774 0.01993 -0.01000 0.56721 27 9 H 1S 0.04892 0.00338 -0.06705 0.00973 -0.01343 28 10 H 1S 0.00161 -0.00247 0.00097 -0.00102 0.00072 29 11 H 1S 0.00072 0.02827 0.00441 0.02083 0.00161 30 12 H 1S 0.00167 0.02995 -0.00594 0.00068 -0.01653 31 13 H 1S 0.00803 0.03162 0.00810 0.03357 0.00203 32 14 H 1S 0.00203 -0.00862 -0.00215 -0.00717 0.00800 33 15 H 1S -0.01654 -0.03887 0.01693 -0.03438 0.00167 34 16 H 1S -0.01343 0.01606 -0.00245 -0.00265 0.04892 6 7 8 9 10 6 1PX 1.00973 7 1PY -0.02684 0.99284 8 1PZ -0.00538 0.02303 1.05062 9 3 C 1S -0.36305 -0.24037 0.25184 1.12398 10 1PX 0.19916 -0.30554 0.62723 -0.03107 0.98532 11 1PY -0.34312 -0.06912 0.13016 -0.03062 -0.00337 12 1PZ 0.51604 0.18285 0.07709 0.03544 -0.02455 13 4 C 1S 0.02102 -0.00420 0.02367 0.01362 -0.10890 14 1PX -0.00759 -0.00056 -0.01311 0.13438 -0.40047 15 1PY -0.02392 0.00589 -0.02100 -0.01884 0.08419 16 1PZ 0.00276 -0.00784 0.00325 0.04793 -0.17388 17 5 C 1S 0.03933 -0.00563 0.02947 -0.00427 -0.00869 18 1PX 0.21593 -0.02227 0.17228 -0.03243 0.00884 19 1PY 0.03010 -0.00574 0.02523 -0.00104 -0.02249 20 1PZ 0.08615 -0.01072 0.06727 -0.01396 0.00306 21 6 C 1S -0.00706 -0.00751 -0.01580 -0.03375 0.04153 22 1PX 0.00224 -0.02572 -0.02077 0.04119 -0.22923 23 1PY 0.01869 0.01549 0.00105 0.02960 -0.07327 24 1PZ -0.01475 0.00062 -0.01486 0.01845 -0.12812 25 7 H 1S -0.00759 -0.01998 -0.01002 0.03982 0.05899 26 8 H 1S 0.42710 -0.37827 -0.56413 -0.01270 -0.01418 27 9 H 1S 0.01600 0.00259 -0.00269 0.55290 -0.06973 28 10 H 1S 0.02818 -0.00417 0.02073 0.00668 -0.01392 29 11 H 1S -0.00247 -0.00100 -0.00103 0.00881 -0.03348 30 12 H 1S -0.03873 -0.01725 -0.03438 0.00452 -0.00093 31 13 H 1S -0.00865 0.00208 -0.00718 0.00895 -0.03445 32 14 H 1S 0.03163 -0.00780 0.03349 -0.00043 -0.02493 33 15 H 1S 0.02988 0.00620 0.00067 0.55217 -0.24832 34 16 H 1S 0.00278 0.06706 0.00969 0.01343 -0.01327 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.04782 1.07119 13 4 C 1S 0.04774 -0.06659 1.11903 14 1PX 0.14752 -0.22215 -0.01093 1.02281 15 1PY -0.01643 0.04902 -0.05842 0.00965 1.02282 16 1PZ 0.05726 -0.09430 -0.00610 -0.03902 0.00798 17 5 C 1S -0.00411 -0.01256 0.30556 0.07217 0.49457 18 1PX -0.00742 -0.01808 0.07566 0.66190 -0.04686 19 1PY 0.01005 -0.01462 -0.49410 0.05664 -0.64639 20 1PZ -0.00281 -0.00978 0.03002 0.22467 -0.01946 21 6 C 1S -0.02931 0.01852 -0.00427 -0.03249 0.00080 22 1PX 0.07123 -0.12779 -0.00869 0.00851 0.02248 23 1PY 0.02696 -0.04510 0.00405 0.00734 0.01031 24 1PZ 0.04408 -0.11514 -0.01254 -0.01826 0.01448 25 7 H 1S 0.02690 -0.02000 0.00346 0.00330 -0.00005 26 8 H 1S -0.00707 0.02011 0.00419 0.02530 -0.00132 27 9 H 1S -0.80697 -0.10566 -0.00497 -0.00255 -0.00107 28 10 H 1S 0.00267 -0.01081 0.55448 0.14605 -0.39583 29 11 H 1S 0.01329 -0.01844 -0.00745 -0.01682 -0.01209 30 12 H 1S 0.01641 0.00242 -0.00850 -0.05393 0.00713 31 13 H 1S 0.01404 -0.02080 -0.00970 -0.01897 -0.01506 32 14 H 1S 0.00030 -0.01255 0.55477 -0.38198 -0.40027 33 15 H 1S 0.30561 0.70756 0.00531 0.02227 0.00143 34 16 H 1S 0.00991 -0.00218 0.00904 -0.00554 0.01367 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.03043 1.11900 18 1PX 0.22465 -0.01135 1.02290 19 1PY 0.02069 0.05834 -0.00967 1.02269 20 1PZ 0.19343 -0.00607 -0.03898 -0.00834 1.11570 21 6 C 1S -0.01399 0.01376 0.13459 0.01995 0.04803 22 1PX 0.00300 -0.10891 -0.39885 -0.08721 -0.17345 23 1PY 0.00281 -0.04873 -0.15059 -0.01821 -0.05861 24 1PZ -0.00981 -0.06679 -0.22184 -0.05076 -0.09421 25 7 H 1S 0.00160 0.00421 0.02529 0.00151 0.00859 26 8 H 1S 0.00860 0.00346 0.00328 0.00008 0.00160 27 9 H 1S -0.00025 0.00902 -0.00535 -0.01366 -0.00213 28 10 H 1S -0.69513 -0.00745 -0.01683 0.01198 0.00268 29 11 H 1S 0.00263 0.55445 0.14252 0.39726 -0.69506 30 12 H 1S -0.01926 0.00531 0.02226 -0.00128 0.01235 31 13 H 1S -0.01896 0.55470 -0.38521 0.39692 0.59543 32 14 H 1S 0.59521 -0.00972 -0.01901 0.01496 -0.01893 33 15 H 1S 0.01238 -0.00850 -0.05375 -0.00753 -0.01920 34 16 H 1S -0.00216 -0.00498 -0.00253 0.00106 -0.00024 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX -0.03128 0.98508 23 1PY 0.03036 0.00250 1.08816 24 1PZ 0.03545 -0.02422 -0.04803 1.07113 25 7 H 1S -0.01270 -0.01423 0.00696 0.02011 0.86249 26 8 H 1S 0.03981 0.05922 -0.02643 -0.02001 -0.01509 27 9 H 1S 0.01342 -0.01316 -0.01000 -0.00217 -0.01274 28 10 H 1S 0.00880 -0.03328 -0.01352 -0.01838 0.00308 29 11 H 1S 0.00667 -0.01388 -0.00278 -0.01079 0.00670 30 12 H 1S 0.55214 -0.24552 -0.30762 0.70768 0.07758 31 13 H 1S -0.00043 -0.02496 -0.00050 -0.01254 0.00015 32 14 H 1S 0.00897 -0.03431 -0.01431 -0.02079 0.00247 33 15 H 1S 0.00452 -0.00077 -0.01641 0.00243 0.00759 34 16 H 1S 0.55286 -0.07605 0.80645 -0.10547 -0.01991 26 27 28 29 30 26 8 H 1S 0.86250 27 9 H 1S -0.01991 0.86532 28 10 H 1S 0.00670 0.00620 0.85613 29 11 H 1S 0.00308 -0.00233 -0.02615 0.85613 30 12 H 1S 0.00759 0.00059 0.00252 0.00106 0.85080 31 13 H 1S 0.00247 -0.00197 0.07693 -0.01061 0.00611 32 14 H 1S 0.00015 0.00682 -0.01060 0.07691 0.00585 33 15 H 1S 0.07760 -0.00634 0.00104 0.00253 0.04886 34 16 H 1S -0.01274 0.00219 -0.00232 0.00618 -0.00635 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S -0.02605 0.86254 33 15 H 1S 0.00585 0.00614 0.85078 34 16 H 1S 0.00681 -0.00197 0.00060 0.86534 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10059 2 1PX 0.00000 1.00938 3 1PY 0.00000 0.00000 0.99331 4 1PZ 0.00000 0.00000 0.00000 1.05074 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10057 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00973 7 1PY 0.00000 0.99284 8 1PZ 0.00000 0.00000 1.05062 9 3 C 1S 0.00000 0.00000 0.00000 1.12398 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98532 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.08813 12 1PZ 0.00000 1.07119 13 4 C 1S 0.00000 0.00000 1.11903 14 1PX 0.00000 0.00000 0.00000 1.02281 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02282 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.11900 18 1PX 0.00000 0.00000 1.02290 19 1PY 0.00000 0.00000 0.00000 1.02269 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.11570 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12397 22 1PX 0.00000 0.98508 23 1PY 0.00000 0.00000 1.08816 24 1PZ 0.00000 0.00000 0.00000 1.07113 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86250 27 9 H 1S 0.00000 0.86532 28 10 H 1S 0.00000 0.00000 0.85613 29 11 H 1S 0.00000 0.00000 0.00000 0.85613 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86254 32 14 H 1S 0.00000 0.86254 33 15 H 1S 0.00000 0.00000 0.85078 34 16 H 1S 0.00000 0.00000 0.00000 0.86534 Gross orbital populations: 1 1 1 C 1S 1.10059 2 1PX 1.00938 3 1PY 0.99331 4 1PZ 1.05074 5 2 C 1S 1.10057 6 1PX 1.00973 7 1PY 0.99284 8 1PZ 1.05062 9 3 C 1S 1.12398 10 1PX 0.98532 11 1PY 1.08813 12 1PZ 1.07119 13 4 C 1S 1.11903 14 1PX 1.02281 15 1PY 1.02282 16 1PZ 1.11573 17 5 C 1S 1.11900 18 1PX 1.02290 19 1PY 1.02269 20 1PZ 1.11570 21 6 C 1S 1.12397 22 1PX 0.98508 23 1PY 1.08816 24 1PZ 1.07113 25 7 H 1S 0.86249 26 8 H 1S 0.86250 27 9 H 1S 0.86532 28 10 H 1S 0.85613 29 11 H 1S 0.85613 30 12 H 1S 0.85080 31 13 H 1S 0.86254 32 14 H 1S 0.86254 33 15 H 1S 0.85078 34 16 H 1S 0.86534 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.154017 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153761 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.268605 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.280293 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.268341 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 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 0.862487 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862502 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865320 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.856132 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.856133 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850797 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862544 0.000000 0.000000 0.000000 14 H 0.000000 0.862542 0.000000 0.000000 15 H 0.000000 0.000000 0.850780 0.000000 16 H 0.000000 0.000000 0.000000 0.865344 Mulliken charges: 1 1 C -0.154017 2 C -0.153761 3 C -0.268605 4 C -0.280401 5 C -0.280293 6 C -0.268341 7 H 0.137513 8 H 0.137498 9 H 0.134680 10 H 0.143868 11 H 0.143867 12 H 0.149203 13 H 0.137456 14 H 0.137458 15 H 0.149220 16 H 0.134656 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016503 2 C -0.016264 3 C 0.015295 4 C 0.000925 5 C 0.001030 6 C 0.015518 APT charges: 1 1 C -0.194768 2 C -0.193960 3 C -0.220070 4 C -0.303803 5 C -0.303787 6 C -0.219493 7 H 0.154326 8 H 0.154237 9 H 0.154930 10 H 0.135723 11 H 0.135749 12 H 0.122206 13 H 0.150701 14 H 0.150706 15 H 0.122260 16 H 0.154967 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040441 2 C -0.039723 3 C 0.057120 4 C -0.017373 5 C -0.017338 6 C 0.057679 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0011 Z= 0.1479 Tot= 0.5518 N-N= 1.440481430314D+02 E-N=-2.461461413933D+02 KE=-2.102705715365D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057673 -1.075220 2 O -0.952659 -0.971420 3 O -0.926219 -0.941262 4 O -0.805960 -0.818322 5 O -0.751854 -0.777569 6 O -0.656492 -0.680202 7 O -0.619269 -0.613095 8 O -0.588274 -0.586495 9 O -0.530482 -0.499587 10 O -0.512338 -0.489801 11 O -0.501751 -0.505145 12 O -0.462278 -0.453812 13 O -0.461066 -0.480609 14 O -0.440226 -0.447712 15 O -0.429254 -0.457701 16 O -0.327559 -0.360849 17 O -0.325329 -0.354728 18 V 0.017320 -0.260066 19 V 0.030666 -0.254558 20 V 0.098253 -0.218326 21 V 0.184933 -0.168049 22 V 0.193658 -0.188142 23 V 0.209691 -0.151721 24 V 0.210098 -0.237049 25 V 0.216287 -0.211594 26 V 0.218222 -0.178891 27 V 0.224911 -0.243698 28 V 0.229002 -0.244545 29 V 0.234945 -0.245872 30 V 0.238246 -0.189032 31 V 0.239723 -0.207088 32 V 0.244455 -0.201756 33 V 0.244611 -0.228594 34 V 0.249275 -0.209638 Total kinetic energy from orbitals=-2.102705715365D+01 Exact polarizability: 62.755 -0.019 67.152 -6.719 -0.032 33.559 Approx polarizability: 52.473 -0.024 60.146 -7.648 -0.034 24.973 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 --- -948.3041 -3.8180 -2.6555 -0.1015 -0.0057 1.0557 Low frequencies --- 6.0206 145.1482 200.6859 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5160248 4.8974434 3.6315777 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 -- -948.3041 145.1480 200.6859 Red. masses -- 6.8330 2.0451 4.7271 Frc consts -- 3.6204 0.0254 0.1122 IR Inten -- 15.7474 0.5771 2.1955 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 -0.04 -0.01 0.02 0.05 -0.12 -0.08 -0.06 2 6 0.03 0.11 -0.04 0.01 0.02 -0.05 0.12 -0.08 0.06 3 6 -0.33 0.09 -0.09 0.07 -0.05 -0.05 0.24 -0.14 0.10 4 6 0.31 -0.14 0.12 -0.07 0.04 0.16 -0.02 0.21 -0.09 5 6 0.31 0.14 0.12 0.07 0.04 -0.16 0.01 0.21 0.09 6 6 -0.33 -0.09 -0.09 -0.07 -0.05 0.05 -0.24 -0.15 -0.10 7 1 0.10 0.05 0.13 0.00 0.08 0.10 -0.22 -0.04 -0.12 8 1 0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 -0.04 0.12 9 1 -0.10 0.06 -0.07 0.06 -0.04 -0.14 0.26 -0.14 0.10 10 1 -0.19 0.05 -0.08 -0.20 -0.21 0.29 0.17 0.30 -0.09 11 1 -0.19 -0.05 -0.08 0.20 -0.21 -0.30 -0.17 0.30 0.09 12 1 0.25 0.07 0.17 -0.10 -0.12 0.02 -0.03 -0.11 -0.01 13 1 -0.19 -0.05 -0.08 0.02 0.28 -0.37 -0.09 0.09 0.12 14 1 -0.19 0.05 -0.08 -0.02 0.28 0.37 0.09 0.09 -0.12 15 1 0.25 -0.07 0.17 0.10 -0.12 -0.02 0.03 -0.10 0.01 16 1 -0.10 -0.06 -0.07 -0.06 -0.04 0.14 -0.25 -0.14 -0.10 4 5 6 A A A Frequencies -- 272.3353 355.0889 406.9021 Red. masses -- 2.6568 2.7481 2.0294 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4125 0.6346 1.2545 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 0.13 0.00 -0.04 0.11 -0.03 0.12 2 6 0.14 0.00 0.09 0.13 0.00 -0.04 -0.11 -0.03 -0.12 3 6 -0.03 -0.07 -0.16 -0.02 0.22 0.01 0.05 -0.01 0.06 4 6 -0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 0.02 5 6 -0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 -0.02 6 6 -0.03 0.07 -0.16 -0.01 -0.22 0.01 -0.05 -0.01 -0.06 7 1 0.33 -0.04 0.21 0.19 0.11 0.10 0.39 0.01 0.36 8 1 0.33 0.04 0.21 0.19 -0.10 0.10 -0.39 0.01 -0.36 9 1 -0.03 -0.06 -0.35 -0.09 0.21 0.26 -0.06 0.00 0.09 10 1 -0.20 0.00 0.06 -0.09 -0.01 0.01 0.18 0.06 0.01 11 1 -0.20 0.00 0.06 -0.09 0.01 0.01 -0.18 0.06 -0.01 12 1 -0.13 0.22 -0.14 -0.02 -0.47 -0.07 -0.28 0.02 -0.13 13 1 -0.03 -0.01 0.13 -0.09 0.01 0.01 -0.17 -0.03 -0.01 14 1 -0.03 0.01 0.13 -0.09 -0.01 0.01 0.17 -0.03 0.01 15 1 -0.12 -0.22 -0.14 -0.02 0.47 -0.07 0.28 0.02 0.13 16 1 -0.03 0.06 -0.35 -0.09 -0.21 0.26 0.06 0.00 -0.09 7 8 9 A A A Frequencies -- 467.5808 592.4324 662.0519 Red. masses -- 3.6328 2.3566 1.0869 Frc consts -- 0.4680 0.4873 0.2807 IR Inten -- 3.5628 3.2311 5.9849 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.04 -0.07 0.12 0.13 -0.13 0.00 0.00 -0.02 2 6 0.08 -0.04 0.07 -0.13 0.13 0.13 0.00 0.00 -0.02 3 6 -0.09 -0.02 -0.08 -0.03 -0.09 0.07 0.01 -0.01 -0.01 4 6 0.27 0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 5 6 -0.27 0.06 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 6 6 0.09 -0.02 0.08 0.03 -0.09 -0.07 0.01 0.01 -0.01 7 1 -0.25 -0.07 -0.22 0.22 0.05 -0.08 0.03 0.00 0.01 8 1 0.25 -0.07 0.22 -0.22 0.04 0.08 0.03 0.00 0.01 9 1 -0.09 -0.02 -0.17 0.14 -0.08 -0.30 0.02 -0.01 -0.02 10 1 0.29 0.05 0.11 0.04 0.01 0.00 0.47 0.08 0.08 11 1 -0.29 0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 0.08 12 1 0.01 -0.13 0.00 0.10 -0.48 -0.17 -0.02 0.02 -0.02 13 1 -0.29 0.06 -0.14 0.00 0.00 0.01 -0.41 0.07 -0.29 14 1 0.30 0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 -0.29 15 1 -0.01 -0.13 0.00 -0.10 -0.48 0.17 -0.02 -0.02 -0.02 16 1 0.09 -0.02 0.17 -0.14 -0.08 0.30 0.02 0.01 -0.02 10 11 12 A A A Frequencies -- 712.9701 796.8446 863.1900 Red. masses -- 1.1619 1.2235 1.0314 Frc consts -- 0.3480 0.4577 0.4528 IR Inten -- 23.7989 0.0033 9.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 2 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 3 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 4 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 5 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 6 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 8 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 9 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 10 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.05 0.42 -0.26 11 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 12 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.21 0.42 -0.16 14 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 15 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 16 1 -0.31 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 898.0747 924.2280 927.1384 Red. masses -- 1.2698 1.1337 1.0662 Frc consts -- 0.6034 0.5706 0.5400 IR Inten -- 8.8588 26.7933 0.8806 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 6 0.01 -0.04 0.04 0.04 0.02 0.04 0.01 0.00 -0.01 3 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 5 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.01 0.00 -0.05 6 6 -0.03 0.01 -0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 7 1 -0.20 -0.06 -0.19 -0.33 -0.03 -0.27 0.00 0.02 0.03 8 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 9 1 -0.32 0.02 0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 10 1 0.23 0.01 0.07 -0.09 0.02 -0.03 0.46 -0.02 0.13 11 1 0.24 -0.01 0.07 -0.10 -0.02 -0.03 -0.46 -0.03 -0.13 12 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 0.05 -0.01 0.02 13 1 0.21 0.03 0.10 -0.07 0.02 -0.04 0.45 0.03 0.25 14 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 -0.44 0.02 -0.25 15 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 16 1 -0.32 -0.02 0.06 0.45 0.03 0.03 -0.01 0.00 0.02 16 17 18 A A A Frequencies -- 954.7066 973.5453 1035.6413 Red. masses -- 1.3240 1.4214 1.1320 Frc consts -- 0.7110 0.7937 0.7153 IR Inten -- 5.4534 2.0749 0.7625 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 0.01 -0.02 0.02 2 6 0.04 -0.02 0.03 0.10 -0.02 0.08 -0.01 -0.02 -0.02 3 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 0.03 0.03 0.02 4 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 5 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 0.02 6 6 -0.01 0.10 -0.03 0.02 0.02 0.02 -0.03 0.03 -0.02 7 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 0.03 -0.07 0.00 8 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 -0.03 -0.07 0.00 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 -0.19 0.07 -0.27 10 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 0.10 11 1 -0.20 -0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 -0.10 12 1 0.31 -0.23 -0.01 0.20 0.00 0.07 0.39 0.02 0.12 13 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 -0.05 -0.16 14 1 -0.21 0.02 -0.10 0.00 0.02 0.01 0.28 -0.05 0.16 15 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 -0.39 0.01 -0.12 16 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 0.19 0.08 0.27 19 20 21 A A A Frequencies -- 1047.8419 1092.2502 1092.7873 Red. masses -- 1.4822 1.2303 1.3116 Frc consts -- 0.9589 0.8648 0.9228 IR Inten -- 10.1569 94.6509 18.9220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 -0.01 -0.01 -0.01 2 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 -0.01 3 6 0.01 0.10 0.04 0.08 -0.03 0.06 -0.03 0.02 -0.01 4 6 0.03 0.00 0.01 0.07 -0.01 0.03 -0.06 0.01 -0.01 5 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.10 0.01 0.03 6 6 -0.01 0.10 -0.04 0.03 0.00 0.03 0.08 0.04 0.05 7 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 -0.05 -0.03 8 1 0.04 -0.20 0.06 0.00 -0.02 -0.01 0.00 -0.09 0.03 9 1 0.39 0.05 -0.28 -0.36 0.05 -0.17 0.19 -0.01 0.03 10 1 -0.20 0.04 -0.06 -0.47 0.08 -0.13 0.17 0.03 0.02 11 1 0.20 0.04 0.05 -0.21 -0.07 -0.07 -0.46 -0.05 -0.11 12 1 0.15 -0.31 -0.10 -0.18 0.00 -0.05 -0.43 -0.15 -0.18 13 1 0.13 0.02 0.08 -0.18 -0.03 -0.10 -0.37 -0.11 -0.19 14 1 -0.13 0.01 -0.08 -0.38 0.10 -0.20 0.12 -0.05 0.06 15 1 -0.15 -0.31 0.10 -0.43 0.10 -0.16 0.16 -0.10 0.09 16 1 -0.39 0.05 0.28 -0.11 -0.02 -0.10 -0.40 -0.04 -0.15 22 23 24 A A A Frequencies -- 1132.4451 1176.4140 1247.8361 Red. masses -- 1.4926 1.2991 1.1551 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3249 3.2338 0.8772 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 3 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 4 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 6 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 7 1 0.01 0.01 0.01 -0.21 0.60 0.13 -0.26 0.55 0.22 8 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 11 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 12 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 13 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 14 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 15 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 16 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 25 26 27 A A A Frequencies -- 1298.0660 1306.1376 1324.1732 Red. masses -- 1.1636 1.0428 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1896 0.3203 23.8646 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 0.07 0.00 5 6 -0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 6 6 -0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 7 1 0.19 -0.29 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 9 1 -0.16 -0.02 0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 10 1 0.02 0.01 0.00 -0.10 -0.44 0.22 -0.15 -0.41 0.26 11 1 0.02 -0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 12 1 -0.19 0.42 0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 13 1 0.03 0.00 0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 1 0.03 0.00 0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 15 1 -0.19 -0.42 0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 16 1 -0.16 0.01 0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 28 29 30 A A A Frequencies -- 1328.2339 1388.6765 1443.9105 Red. masses -- 1.1035 2.1695 3.9005 Frc consts -- 1.1470 2.4649 4.7912 IR Inten -- 9.6826 15.5493 1.3726 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 2 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 3 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 5 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 6 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 7 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 8 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 9 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 11 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 12 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 13 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 14 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 15 1 0.14 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 16 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 31 32 33 A A A Frequencies -- 1605.7960 1609.7408 2704.6780 Red. masses -- 8.9482 7.0492 1.0872 Frc consts -- 13.5946 10.7623 4.6859 IR Inten -- 1.6004 0.1677 0.7479 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 2 6 0.13 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 3 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 0.01 0.01 4 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 0.02 0.00 -0.05 5 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 -0.02 0.00 0.05 6 6 -0.13 0.15 0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 7 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 0.02 0.02 -0.03 8 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 9 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 10 1 -0.08 0.00 0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 11 1 -0.08 0.00 0.19 -0.01 -0.02 -0.01 0.06 0.26 -0.39 12 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 13 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 14 1 0.11 0.00 -0.18 0.06 -0.03 0.01 -0.24 -0.27 0.33 15 1 -0.11 0.13 0.01 -0.10 0.16 0.09 0.05 -0.05 -0.13 16 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 0.01 -0.09 0.00 34 35 36 A A A Frequencies -- 2708.6755 2711.7309 2735.8055 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7089 4.7168 4.8809 IR Inten -- 26.4645 10.0022 86.9829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 4 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.03 0.00 0.06 5 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 6 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 0.11 0.10 -0.13 -0.02 -0.02 0.02 8 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 -0.02 0.02 0.02 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.01 -0.01 -0.06 0.00 10 1 0.00 -0.02 -0.02 0.02 -0.07 -0.10 0.07 -0.27 -0.39 11 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 0.06 0.27 -0.39 12 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 0.01 0.01 -0.03 13 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 0.24 -0.28 -0.34 14 1 0.03 0.04 -0.04 0.06 0.07 -0.09 0.24 0.29 -0.34 15 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 0.01 -0.01 -0.03 16 1 0.06 -0.36 0.01 0.05 -0.36 0.01 -0.01 0.06 0.00 37 38 39 A A A Frequencies -- 2752.0875 2758.4161 2762.5845 Red. masses -- 1.0730 1.0529 1.0517 Frc consts -- 4.7882 4.7200 4.7288 IR Inten -- 65.8264 90.5535 28.1275 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 3 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 6 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 7 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 8 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 9 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.05 0.50 0.05 10 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.22 11 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 12 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 13 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 14 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 15 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.31 16 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 40 41 42 A A A Frequencies -- 2763.7492 2771.6650 2774.1163 Red. masses -- 1.0706 1.0500 1.0525 Frc consts -- 4.8183 4.7523 4.7721 IR Inten -- 118.2632 24.7217 141.0944 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 2 6 -0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.01 0.00 0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 4 6 0.00 0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 5 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 6 6 -0.01 0.00 0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 7 1 0.33 0.29 -0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 1 0.34 -0.29 -0.42 -0.04 0.03 0.05 0.04 -0.03 -0.05 9 1 0.01 0.11 0.02 0.06 0.51 0.05 0.03 0.27 0.03 10 1 0.03 -0.10 -0.17 -0.03 0.11 0.19 -0.07 0.23 0.38 11 1 0.03 0.10 -0.16 -0.04 -0.12 0.21 0.07 0.22 -0.37 12 1 0.07 0.07 -0.19 0.09 0.12 -0.29 -0.06 -0.07 0.18 13 1 -0.07 0.07 0.10 0.13 -0.13 -0.19 -0.21 0.22 0.30 14 1 -0.07 -0.08 0.11 0.12 0.12 -0.17 0.21 0.23 -0.31 15 1 0.07 -0.07 -0.21 0.09 -0.11 -0.29 0.06 -0.07 -0.19 16 1 0.01 -0.09 0.01 0.06 -0.52 0.05 -0.03 0.25 -0.03 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 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: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23518 466.79953 734.92024 X 0.99964 -0.00165 -0.02687 Y 0.00165 1.00000 -0.00012 Z 0.02687 0.00007 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39928 3.86620 2.45570 1 imaginary frequencies ignored. Zero-point vibrational energy 339299.1 (Joules/Mol) 81.09443 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.84 288.74 391.83 510.89 585.44 (Kelvin) 672.74 852.38 952.54 1025.80 1146.48 1241.94 1292.13 1329.76 1333.94 1373.61 1400.71 1490.05 1507.61 1571.50 1572.28 1629.33 1692.60 1795.36 1867.63 1879.24 1905.19 1911.03 1997.99 2077.46 2310.38 2316.06 3891.42 3897.18 3901.57 3936.21 3959.64 3968.74 3974.74 3976.41 3987.80 3991.33 Zero-point correction= 0.129232 (Hartree/Particle) Thermal correction to Energy= 0.135650 Thermal correction to Enthalpy= 0.136594 Thermal correction to Gibbs Free Energy= 0.099769 Sum of electronic and zero-point Energies= 0.242092 Sum of electronic and thermal Energies= 0.248510 Sum of electronic and thermal Enthalpies= 0.249454 Sum of electronic and thermal Free Energies= 0.212629 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.775 77.505 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.930 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.127 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128729D-45 -45.890324 -105.666375 Total V=0 0.356647D+14 13.552238 31.205181 Vib (Bot) 0.327968D-58 -58.484169 -134.664776 Vib (Bot) 1 0.139891D+01 0.145789 0.335692 Vib (Bot) 2 0.993308D+00 -0.002916 -0.006714 Vib (Bot) 3 0.708798D+00 -0.149478 -0.344185 Vib (Bot) 4 0.517863D+00 -0.285785 -0.658045 Vib (Bot) 5 0.435808D+00 -0.360704 -0.830553 Vib (Bot) 6 0.361472D+00 -0.441925 -1.017569 Vib (Bot) 7 0.254005D+00 -0.595158 -1.370402 Vib (V=0) 0.908642D+01 0.958393 2.206781 Vib (V=0) 1 0.198558D+01 0.297887 0.685910 Vib (V=0) 2 0.161205D+01 0.207379 0.477508 Vib (V=0) 3 0.136741D+01 0.135898 0.312916 Vib (V=0) 4 0.121985D+01 0.086306 0.198727 Vib (V=0) 5 0.116327D+01 0.065681 0.151236 Vib (V=0) 6 0.111698D+01 0.048045 0.110627 Vib (V=0) 7 0.106082D+01 0.025641 0.059042 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134291D+06 5.128048 11.807767 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029397 0.000010258 0.000029744 2 6 0.000016355 -0.000033837 -0.000001791 3 6 -0.000008303 -0.000000604 0.000001296 4 6 -0.000012005 -0.000051325 0.000000382 5 6 0.000034086 0.000068319 -0.000007381 6 6 -0.000061467 0.000002418 -0.000016238 7 1 -0.000004163 -0.000002931 0.000005682 8 1 -0.000000787 0.000002021 0.000002967 9 1 -0.000014132 0.000006208 0.000000431 10 1 0.000017147 -0.000001937 -0.000003067 11 1 0.000005205 0.000003785 0.000006435 12 1 -0.000024137 -0.000004991 0.000006923 13 1 0.000030478 0.000001641 -0.000021854 14 1 0.000017345 -0.000002887 -0.000008167 15 1 -0.000010203 0.000005338 0.000004493 16 1 -0.000014816 -0.000001477 0.000000147 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068319 RMS 0.000020190 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048495 RMS 0.000010336 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09121 0.00170 0.00618 0.00757 0.01017 Eigenvalues --- 0.01266 0.01522 0.01648 0.01866 0.02074 Eigenvalues --- 0.02121 0.02504 0.02571 0.02890 0.03275 Eigenvalues --- 0.03911 0.04372 0.04589 0.05190 0.05635 Eigenvalues --- 0.06096 0.06206 0.07404 0.08459 0.09962 Eigenvalues --- 0.10826 0.10937 0.12413 0.21567 0.22382 Eigenvalues --- 0.24252 0.26004 0.26470 0.27012 0.27045 Eigenvalues --- 0.27211 0.27700 0.27803 0.39965 0.54370 Eigenvalues --- 0.55836 0.63933 Eigenvectors required to have negative eigenvalues: R6 R13 D13 D16 D6 1 -0.56869 -0.51734 -0.21236 -0.19250 0.17270 A34 R1 D9 R9 R4 1 -0.16545 -0.15601 0.15459 0.15389 0.13764 Angle between quadratic step and forces= 65.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00032725 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66674 -0.00003 0.00000 -0.00013 -0.00013 2.66661 R2 2.60747 -0.00005 0.00000 -0.00009 -0.00009 2.60738 R3 2.05915 0.00000 0.00000 0.00003 0.00003 2.05918 R4 2.60726 -0.00001 0.00000 0.00011 0.00011 2.60738 R5 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R6 3.99761 0.00002 0.00000 -0.00135 -0.00135 3.99626 R7 2.04448 0.00001 0.00000 0.00006 0.00006 2.04454 R8 2.05139 -0.00001 0.00000 0.00001 0.00001 2.05141 R9 2.61117 -0.00005 0.00000 -0.00002 -0.00002 2.61114 R10 2.04715 0.00000 0.00000 0.00005 0.00005 2.04720 R11 2.04614 0.00000 0.00000 0.00005 0.00005 2.04619 R12 4.40848 0.00001 0.00000 -0.00009 -0.00009 4.40839 R13 3.99482 0.00004 0.00000 0.00144 0.00144 3.99626 R14 2.04724 -0.00001 0.00000 -0.00004 -0.00004 2.04720 R15 4.40717 0.00001 0.00000 0.00121 0.00121 4.40838 R16 2.04625 0.00000 0.00000 -0.00006 -0.00006 2.04619 R17 2.05146 0.00000 0.00000 -0.00005 -0.00005 2.05141 R18 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R19 4.29786 0.00002 0.00000 0.00200 0.00200 4.29987 A1 2.10676 0.00000 0.00000 0.00008 0.00008 2.10684 A2 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A3 2.09691 0.00000 0.00000 -0.00006 -0.00006 2.09686 A4 2.10678 0.00001 0.00000 0.00006 0.00006 2.10684 A5 2.06541 0.00000 0.00000 0.00004 0.00004 2.06545 A6 2.09695 0.00000 0.00000 -0.00009 -0.00009 2.09686 A7 1.74381 0.00000 0.00000 0.00020 0.00020 1.74401 A8 2.11134 0.00000 0.00000 -0.00021 -0.00021 2.11113 A9 2.12529 0.00000 0.00000 -0.00008 -0.00008 2.12521 A10 1.78126 0.00001 0.00000 0.00009 0.00009 1.78134 A11 1.97866 0.00000 0.00000 -0.00004 -0.00004 1.97862 A12 1.91776 0.00000 0.00000 0.00014 0.00014 1.91790 A13 1.57174 0.00001 0.00000 0.00034 0.00034 1.57208 A14 1.56339 0.00001 0.00000 0.00062 0.00062 1.56401 A15 2.10586 -0.00001 0.00000 -0.00012 -0.00012 2.10574 A16 2.11029 0.00000 0.00000 -0.00016 -0.00016 2.11013 A17 1.72096 0.00000 0.00000 0.00017 0.00017 1.72113 A18 1.99341 0.00000 0.00000 -0.00016 -0.00017 1.99325 A19 2.04262 0.00000 0.00000 0.00035 0.00035 2.04296 A20 1.28181 0.00000 0.00000 0.00054 0.00055 1.28235 A21 1.91799 0.00000 0.00000 -0.00009 -0.00009 1.91790 A22 2.10570 0.00000 0.00000 0.00004 0.00004 2.10574 A23 1.72114 0.00000 0.00000 -0.00001 -0.00001 1.72113 A24 2.11000 0.00000 0.00000 0.00013 0.00013 2.11013 A25 1.57243 0.00000 0.00000 -0.00035 -0.00035 1.57209 A26 1.56371 0.00000 0.00000 0.00030 0.00030 1.56401 A27 2.04345 0.00000 0.00000 -0.00048 -0.00048 2.04297 A28 1.99337 0.00000 0.00000 -0.00012 -0.00012 1.99325 A29 1.74438 0.00000 0.00000 -0.00037 -0.00037 1.74401 A30 2.12517 0.00000 0.00000 0.00003 0.00003 2.12521 A31 2.11115 -0.00001 0.00000 -0.00002 -0.00002 2.11113 A32 1.78106 0.00001 0.00000 0.00029 0.00029 1.78134 A33 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A34 1.41992 0.00001 0.00000 0.00002 0.00002 1.41994 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96252 0.00000 0.00000 0.00010 0.00010 2.96261 D3 -2.96250 -0.00001 0.00000 -0.00012 -0.00012 -2.96261 D4 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D5 -1.04099 0.00001 0.00000 0.00030 0.00030 -1.04069 D6 0.58420 0.00000 0.00000 0.00005 0.00005 0.58425 D7 -2.97181 0.00000 0.00000 0.00022 0.00022 -2.97159 D8 1.91824 0.00001 0.00000 0.00047 0.00047 1.91871 D9 -2.73975 0.00000 0.00000 0.00022 0.00022 -2.73953 D10 -0.01258 0.00000 0.00000 0.00039 0.00039 -0.01219 D11 1.04039 0.00000 0.00000 0.00030 0.00030 1.04069 D12 2.97113 0.00001 0.00000 0.00046 0.00046 2.97159 D13 -0.58374 0.00000 0.00000 -0.00051 -0.00051 -0.58425 D14 -1.91895 0.00000 0.00000 0.00023 0.00023 -1.91872 D15 0.01180 0.00001 0.00000 0.00039 0.00039 0.01219 D16 2.74011 0.00000 0.00000 -0.00058 -0.00058 2.73953 D17 -0.90893 0.00001 0.00000 0.00011 0.00011 -0.90882 D18 1.23534 0.00000 0.00000 0.00016 0.00016 1.23549 D19 -3.05443 0.00001 0.00000 -0.00001 -0.00001 -3.05444 D20 -3.08808 0.00001 0.00000 0.00023 0.00023 -3.08785 D21 -0.94381 0.00000 0.00000 0.00028 0.00028 -0.94354 D22 1.04960 0.00000 0.00000 0.00011 0.00011 1.04971 D23 0.00011 0.00000 0.00000 -0.00011 -0.00011 0.00000 D24 1.78906 0.00000 0.00000 -0.00059 -0.00059 1.78847 D25 -0.45682 0.00000 0.00000 0.00004 0.00004 -0.45678 D26 -1.77993 -0.00001 0.00000 -0.00049 -0.00049 -1.78043 D27 -1.78789 0.00000 0.00000 -0.00058 -0.00058 -1.78847 D28 0.00106 0.00000 0.00000 -0.00106 -0.00106 0.00000 D29 -2.24482 0.00000 0.00000 -0.00043 -0.00043 -2.24525 D30 2.71525 -0.00001 0.00000 -0.00096 -0.00096 2.71429 D31 1.77974 0.00001 0.00000 0.00069 0.00069 1.78043 D32 -2.71449 0.00001 0.00000 0.00021 0.00021 -2.71429 D33 1.32281 0.00001 0.00000 0.00084 0.00084 1.32365 D34 -0.00030 0.00000 0.00000 0.00030 0.00030 0.00000 D35 0.45682 0.00000 0.00000 -0.00005 -0.00005 0.45678 D36 2.24577 0.00000 0.00000 -0.00053 -0.00053 2.24525 D37 -0.00011 0.00000 0.00000 0.00010 0.00010 0.00000 D38 -1.32322 -0.00001 0.00000 -0.00043 -0.00043 -1.32365 D39 0.90880 0.00000 0.00000 0.00002 0.00002 0.90882 D40 3.08789 -0.00001 0.00000 -0.00004 -0.00004 3.08785 D41 -1.23564 0.00000 0.00000 0.00015 0.00015 -1.23549 D42 0.94345 0.00000 0.00000 0.00009 0.00009 0.94354 D43 3.05418 0.00000 0.00000 0.00027 0.00027 3.05445 D44 -1.04992 0.00000 0.00000 0.00021 0.00021 -1.04971 D45 -2.14271 0.00001 0.00000 0.00057 0.00057 -2.14214 D46 0.39579 0.00000 0.00000 -0.00013 -0.00013 0.39566 D47 1.38450 0.00001 0.00000 0.00043 0.00043 1.38493 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001017 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-9.197146D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4112 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3797 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0897 -DE/DX = 0.0 ! ! R6 R(3,4) 2.1154 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0819 -DE/DX = 0.0 ! ! R8 R(3,15) 1.0856 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3818 -DE/DX = 0.0 ! ! R10 R(4,10) 1.0833 -DE/DX = 0.0 ! ! R11 R(4,14) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,15) 2.3329 -DE/DX = 0.0 ! ! R13 R(5,6) 2.114 -DE/DX = 0.0 ! ! R14 R(5,11) 1.0834 -DE/DX = 0.0 ! ! R15 R(5,12) 2.3322 -DE/DX = 0.0 ! ! R16 R(5,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(6,12) 1.0856 -DE/DX = 0.0 ! ! R18 R(6,16) 1.0819 -DE/DX = 0.0 ! ! R19 R(12,13) 2.2743 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7087 -DE/DX = 0.0 ! ! A2 A(2,1,7) 118.3414 -DE/DX = 0.0 ! ! A3 A(6,1,7) 120.1443 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.7097 -DE/DX = 0.0 ! ! A5 A(1,2,8) 118.3393 -DE/DX = 0.0 ! ! A6 A(3,2,8) 120.1462 -DE/DX = 0.0 ! ! A7 A(2,3,4) 99.913 -DE/DX = 0.0 ! ! A8 A(2,3,9) 120.9706 -DE/DX = 0.0 ! ! A9 A(2,3,15) 121.77 -DE/DX = 0.0 ! ! A10 A(4,3,9) 102.0585 -DE/DX = 0.0 ! ! A11 A(9,3,15) 113.3688 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.8797 -DE/DX = 0.0 ! ! A13 A(3,4,10) 90.0543 -DE/DX = 0.0 ! ! A14 A(3,4,14) 89.5756 -DE/DX = 0.0 ! ! A15 A(5,4,10) 120.6569 -DE/DX = 0.0 ! ! A16 A(5,4,14) 120.9107 -DE/DX = 0.0 ! ! A17 A(5,4,15) 98.6039 -DE/DX = 0.0 ! ! A18 A(10,4,14) 114.2141 -DE/DX = 0.0 ! ! A19 A(10,4,15) 117.0334 -DE/DX = 0.0 ! ! A20 A(14,4,15) 73.4422 -DE/DX = 0.0 ! ! A21 A(4,5,6) 109.8926 -DE/DX = 0.0 ! ! A22 A(4,5,11) 120.6476 -DE/DX = 0.0 ! ! A23 A(4,5,12) 98.6142 -DE/DX = 0.0 ! ! A24 A(4,5,13) 120.8943 -DE/DX = 0.0 ! ! A25 A(6,5,11) 90.0938 -DE/DX = 0.0 ! ! A26 A(6,5,13) 89.5937 -DE/DX = 0.0 ! ! A27 A(11,5,12) 117.0809 -DE/DX = 0.0 ! ! A28 A(11,5,13) 114.2115 -DE/DX = 0.0 ! ! A29 A(1,6,5) 99.9454 -DE/DX = 0.0 ! ! A30 A(1,6,12) 121.7635 -DE/DX = 0.0 ! ! A31 A(1,6,16) 120.9598 -DE/DX = 0.0 ! ! A32 A(5,6,16) 102.047 -DE/DX = 0.0 ! ! A33 A(12,6,16) 113.3641 -DE/DX = 0.0 ! ! A34 A(6,12,13) 81.3557 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7398 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7386 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0036 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -59.6446 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) 33.472 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) -170.2723 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 109.9071 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) -156.9763 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -0.7206 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 59.6098 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 170.2333 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) -33.4458 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -109.9476 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 0.6759 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) 156.9968 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -52.0777 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 70.7796 -DE/DX = 0.0 ! ! D19 D(2,3,4,14) -175.006 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -176.9339 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) -54.0766 -DE/DX = 0.0 ! ! D22 D(9,3,4,14) 60.1378 -DE/DX = 0.0 ! ! D23 D(3,4,5,6) 0.0063 -DE/DX = 0.0 ! ! D24 D(3,4,5,11) 102.5056 -DE/DX = 0.0 ! ! D25 D(3,4,5,12) -26.1738 -DE/DX = 0.0 ! ! D26 D(3,4,5,13) -101.9828 -DE/DX = 0.0 ! ! D27 D(10,4,5,6) -102.4386 -DE/DX = 0.0 ! ! D28 D(10,4,5,11) 0.0606 -DE/DX = 0.0 ! ! D29 D(10,4,5,12) -128.6187 -DE/DX = 0.0 ! ! D30 D(10,4,5,13) 155.5723 -DE/DX = 0.0 ! ! D31 D(14,4,5,6) 101.9717 -DE/DX = 0.0 ! ! D32 D(14,4,5,11) -155.5291 -DE/DX = 0.0 ! ! D33 D(14,4,5,12) 75.7915 -DE/DX = 0.0 ! ! D34 D(14,4,5,13) -0.0174 -DE/DX = 0.0 ! ! D35 D(15,4,5,6) 26.1741 -DE/DX = 0.0 ! ! D36 D(15,4,5,11) 128.6733 -DE/DX = 0.0 ! ! D37 D(15,4,5,12) -0.006 -DE/DX = 0.0 ! ! D38 D(15,4,5,13) -75.815 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 52.0704 -DE/DX = 0.0 ! ! D40 D(4,5,6,16) 176.923 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -70.797 -DE/DX = 0.0 ! ! D42 D(11,5,6,16) 54.0556 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 174.9915 -DE/DX = 0.0 ! ! D44 D(13,5,6,16) -60.1559 -DE/DX = 0.0 ! ! D45 D(1,6,12,13) -122.7682 -DE/DX = 0.0 ! ! D46 D(13,6,12,5) 22.6771 -DE/DX = 0.0 ! ! D47 D(16,6,12,13) 79.326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C6H10|MH4815|05-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-1.5083161459,0.6893104001,-0.0053191292|C,-1.5 508457614,2.0998449922,-0.0067371754|C,-0.7005564086,2.831211122,0.796 8157932|C,1.1649602245,2.1660049797,0.053543981|C,1.2059932898,0.78484 54715,0.0553340023|C,-0.6154440234,0.0120856875,0.7996853645|H,-2.0702 854917,0.154077404,-0.7702107639|H,-2.144061737,2.5986811544,-0.772657 7691|H,-0.6175018376,3.9044142742,0.6880639665|H,0.9944828532,2.712365 2144,-0.866228047|H,1.069269826,0.2271013977,-0.8632979325|H,-0.321700 4794,0.3922154138,1.7731893701|H,1.7411796363,0.2455165383,0.826834569 9|H,1.6667678286,2.7383765475,0.8235878083|H,-0.3841499704,2.471364116 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 05 19:10:27 2018.