Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8864. 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 14-Nov-2017 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.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 -1.16478 0.8499 -0.28237 H -1.69126 1.46467 -1.01121 C -1.35406 -0.52786 -0.28868 H -2.02341 -0.97015 -1.02625 C -0.16415 1.42795 0.50967 H 0.07494 2.47749 0.3975 H 0.04056 1.04533 1.50508 C -0.55859 -1.36075 0.50249 H -0.24267 -1.05516 1.49359 H -0.58622 -2.43272 0.36891 C 1.35593 -0.86806 -0.25296 H 1.15796 -1.38484 -1.18297 H 1.84072 -1.47568 0.49912 C 1.51933 0.52452 -0.24741 H 1.46724 1.07041 -1.18278 H 2.16011 0.98646 0.49452 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C5 Dist= 3.88D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0892 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.401 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0898 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3973 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0823 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0859 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.0551 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0842 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0806 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1163 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0822 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0816 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.4021 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0843 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0837 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 119.3641 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.3835 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.5663 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.2568 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.695 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 119.4039 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 119.955 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 120.4978 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 101.2697 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.2708 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 101.9565 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 91.6255 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.03 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 120.4478 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 100.0278 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.5815 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 89.8332 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.1189 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 91.7251 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 91.5177 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.5861 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2855 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 119.9328 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.1964 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 110.0357 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 93.2744 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 92.5661 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 119.4079 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 119.6674 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 113.853 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 0.2573 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 171.0026 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -170.1936 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) 0.5518 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.3444 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 150.6458 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -110.673 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 170.7934 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -38.9052 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 59.7761 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 37.2959 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -169.1751 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -58.6117 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -151.9722 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) 1.5568 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 112.1202 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) -52.396 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 70.5858 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -175.3334 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -176.6336 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -53.6517 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 60.429 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 69.161 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -167.8572 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -53.7764 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -71.5601 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 174.0835 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) 51.1633 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 166.9082 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 52.5518 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -70.3684 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 52.7945 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -61.5619 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 175.518 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) 0.6448 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -105.3375 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 105.868 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 104.6342 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -1.3481 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -150.1427 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -103.217 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 150.8007 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 2.0061 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 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 -1.164784 0.849896 -0.282373 2 1 0 -1.691257 1.464674 -1.011214 3 6 0 -1.354061 -0.527864 -0.288679 4 1 0 -2.023414 -0.970154 -1.026251 5 6 0 -0.164148 1.427952 0.509671 6 1 0 0.074935 2.477489 0.397495 7 1 0 0.040562 1.045330 1.505078 8 6 0 -0.558590 -1.360745 0.502492 9 1 0 -0.242665 -1.055162 1.493588 10 1 0 -0.586216 -2.432716 0.368909 11 6 0 1.355930 -0.868059 -0.252955 12 1 0 1.157959 -1.384838 -1.182968 13 1 0 1.840724 -1.475680 0.499124 14 6 0 1.519325 0.524517 -0.247406 15 1 0 1.467235 1.070412 -1.182776 16 1 0 2.160113 0.986464 0.494519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089190 0.000000 3 C 1.390715 2.146151 0.000000 4 H 2.145503 2.457426 1.089801 0.000000 5 C 1.400984 2.155575 2.424556 3.401006 0.000000 6 H 2.155964 2.475821 3.397795 4.279762 1.082253 7 H 2.164725 3.083305 2.763599 3.837942 1.085883 8 C 2.422895 3.399593 1.397289 2.152981 2.816464 9 H 2.762895 3.836929 2.165576 3.086727 2.672099 10 H 3.396241 4.279662 2.156495 2.480141 3.886221 11 C 3.050612 3.911771 2.731494 3.468195 2.857254 12 H 3.346676 4.033268 2.800786 3.212111 3.539037 13 H 3.879706 4.837530 3.424272 4.184960 3.528555 14 C 2.703985 3.431492 3.060320 3.923218 2.055101 15 H 2.790498 3.187624 3.363571 4.046361 2.377735 16 H 3.417185 4.162808 3.905894 4.862406 2.365868 6 7 8 9 10 6 H 0.000000 7 H 1.810801 0.000000 8 C 3.891583 2.674576 0.000000 9 H 3.712400 2.119532 1.084187 0.000000 10 H 4.954599 3.712214 1.080615 1.811239 0.000000 11 C 3.640979 2.912375 2.116324 2.375063 2.570369 12 H 4.311424 3.792082 2.405805 3.038813 2.559007 13 H 4.330806 3.256995 2.402068 2.346551 2.612070 14 C 2.513217 2.351422 2.904185 2.937866 3.682170 15 H 2.532908 3.043121 3.585334 3.821616 4.346987 16 H 2.565256 2.348870 3.591768 3.307524 4.387356 11 12 13 14 15 11 C 0.000000 12 H 1.082209 0.000000 13 H 1.081597 1.817651 0.000000 14 C 1.402140 2.156733 2.159026 0.000000 15 H 2.152818 2.474652 3.074226 1.084266 0.000000 16 H 2.155153 3.072678 2.482777 1.083724 1.816713 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 -1.164783 0.849898 -0.282373 2 1 0 -1.691254 1.464677 -1.011214 3 6 0 -1.354062 -0.527861 -0.288679 4 1 0 -2.023416 -0.970150 -1.026251 5 6 0 -0.164145 1.427952 0.509671 6 1 0 0.074940 2.477489 0.397495 7 1 0 0.040564 1.045330 1.505078 8 6 0 -0.558593 -1.360744 0.502492 9 1 0 -0.242667 -1.055162 1.493588 10 1 0 -0.586221 -2.432715 0.368909 11 6 0 1.355928 -0.868062 -0.252955 12 1 0 1.157956 -1.384840 -1.182968 13 1 0 1.840721 -1.475684 0.499124 14 6 0 1.519326 0.524514 -0.247406 15 1 0 1.467237 1.070409 -1.182776 16 1 0 2.160115 0.986460 0.494519 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4120889 3.8580688 2.4538019 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.201120010692 1.606074864127 -0.533607801645 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 H2 Shell 2 S 6 bf 5 - 5 -3.196007567722 2.767838825760 -1.910917686064 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 C3 Shell 3 SP 6 bf 6 - 9 -2.558806700021 -0.997513526351 -0.545524414639 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 H4 Shell 4 S 6 bf 10 - 10 -3.823702160090 -1.833318070435 -1.939333497924 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 C5 Shell 5 SP 6 bf 11 - 14 -0.310189915825 2.698438765059 0.963138443550 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 H6 Shell 6 S 6 bf 15 - 15 0.141615283066 4.681775394416 0.751156524867 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 H7 Shell 7 S 6 bf 16 - 16 0.076654533361 1.975387230318 2.844185064307 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 C8 Shell 8 SP 6 bf 17 - 20 -1.055587383590 -2.571433402193 0.949572099642 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 H9 Shell 9 S 6 bf 21 - 21 -0.458574546945 -1.993966366945 2.822472111040 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 22 - 22 -1.107796844951 -4.597164914407 0.697136813633 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.562332878929 -1.640398735179 -0.478015838268 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.188220032716 -2.616968798515 -2.235485708291 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 28 - 28 3.478458566419 -2.788637775741 0.943207502026 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.871109730213 0.991187931538 -0.467529747957 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.772675875492 2.022780167738 -2.235122880874 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 4.082025234576 1.864138925799 0.934505313184 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 143.8799516280 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=895192. 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) = 0.111854874773 A.U. after 16 cycles NFock= 15 Conv=0.25D-08 -V/T= 1.0053 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=1.68D-02 Max=1.28D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.37D-03 Max=3.49D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=6.13D-04 Max=6.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.49D-04 Max=1.48D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.11D-05 Max=1.31D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.89D-06 Max=1.52D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.70D-07 Max=6.08D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.64D-07 Max=1.72D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=2.46D-08 Max=1.99D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.98D-09 Max=3.11D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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 -- -1.05315 -0.94996 -0.92019 -0.80683 -0.75108 Alpha occ. eigenvalues -- -0.65507 -0.61718 -0.58676 -0.52675 -0.51037 Alpha occ. eigenvalues -- -0.49849 -0.46574 -0.46065 -0.43992 -0.42988 Alpha occ. eigenvalues -- -0.32913 -0.32107 Alpha virt. eigenvalues -- 0.01813 0.02983 0.09982 0.18870 0.19080 Alpha virt. eigenvalues -- 0.20441 0.21036 0.21650 0.21673 0.22669 Alpha virt. eigenvalues -- 0.23003 0.23426 0.23971 0.24007 0.24318 Alpha virt. eigenvalues -- 0.24356 0.24925 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05315 -0.94996 -0.92019 -0.80683 -0.75108 1 1 C 1S 0.43100 -0.28568 0.29351 -0.26608 -0.17793 2 1PX 0.07596 0.03814 0.10527 0.17722 -0.00714 3 1PY -0.08752 0.08395 0.18737 0.17849 -0.12669 4 1PZ 0.05575 -0.00313 0.06199 0.17317 -0.01606 5 2 H 1S 0.14271 -0.11591 0.14123 -0.17710 -0.11537 6 3 C 1S 0.42857 -0.31904 -0.26643 -0.25684 0.18637 7 1PX 0.09474 0.00649 -0.05296 0.12204 -0.03517 8 1PY 0.06561 -0.06552 0.21658 -0.22791 -0.11712 9 1PZ 0.05611 -0.01141 -0.06106 0.17323 0.00225 10 4 H 1S 0.14164 -0.13140 -0.12900 -0.17215 0.12507 11 5 C 1S 0.35075 -0.04185 0.47293 0.37214 -0.05386 12 1PX -0.05603 0.12300 -0.05926 0.06132 0.16919 13 1PY -0.08969 0.02065 0.02404 0.07625 -0.00097 14 1PZ -0.05665 0.02661 -0.05225 0.11939 0.03661 15 6 H 1S 0.12353 0.00426 0.23087 0.21698 -0.00021 16 7 H 1S 0.16039 0.00626 0.17813 0.23657 0.01528 17 8 C 1S 0.34111 -0.10381 -0.46690 0.38032 0.03899 18 1PX -0.03135 0.11274 0.04964 0.03577 -0.15882 19 1PY 0.10300 -0.05281 0.00875 -0.08990 0.04092 20 1PZ -0.05557 0.03530 0.05134 0.11554 -0.04826 21 9 H 1S 0.15655 -0.01655 -0.17895 0.23865 -0.03129 22 10 H 1S 0.11877 -0.02485 -0.22899 0.22037 -0.00536 23 11 C 1S 0.26734 0.49718 -0.15972 -0.14071 -0.41204 24 1PX -0.03647 0.06619 0.03749 -0.07216 -0.00825 25 1PY 0.06652 0.13686 0.07240 -0.06858 0.27712 26 1PZ 0.01130 -0.00680 -0.00943 0.06054 0.00578 27 12 H 1S 0.11463 0.19549 -0.09740 -0.06795 -0.27266 28 13 H 1S 0.10839 0.20897 -0.09534 -0.03230 -0.28970 29 14 C 1S 0.27389 0.51303 0.09108 -0.12195 0.41253 30 1PX -0.05280 0.03197 -0.02830 -0.05391 0.08081 31 1PY -0.05185 -0.13784 0.10242 0.09600 0.26360 32 1PZ 0.01177 -0.00698 0.01371 0.06363 -0.00820 33 15 H 1S 0.11770 0.20625 0.06898 -0.05813 0.27223 34 16 H 1S 0.11132 0.21998 0.06567 -0.02095 0.28840 6 7 8 9 10 O O O O O Eigenvalues -- -0.65507 -0.61718 -0.58676 -0.52675 -0.51037 1 1 C 1S 0.28572 0.00213 0.02638 -0.02546 -0.01507 2 1PX -0.04767 -0.10225 -0.21607 -0.24415 -0.10754 3 1PY 0.18609 0.30935 -0.00792 -0.25411 0.09661 4 1PZ -0.11523 -0.23276 -0.11970 -0.14137 -0.05509 5 2 H 1S 0.26674 0.24940 0.13458 0.03804 0.09895 6 3 C 1S -0.28448 0.00724 0.01847 -0.02038 -0.02938 7 1PX 0.09496 -0.18244 -0.19930 -0.16671 -0.15722 8 1PY 0.16139 -0.27085 0.07093 0.30964 -0.05998 9 1PZ 0.11172 -0.23906 -0.11555 -0.14054 -0.09704 10 4 H 1S -0.26234 0.25476 0.12519 0.04288 0.12306 11 5 C 1S -0.23582 0.05966 -0.01308 -0.00346 0.02979 12 1PX -0.15788 0.03650 0.08991 0.23009 -0.00454 13 1PY -0.09407 0.34465 0.07695 0.02629 -0.02122 14 1PZ -0.25628 -0.14642 0.16697 0.32268 0.15104 15 6 H 1S -0.18003 0.26494 0.04679 0.03565 -0.01910 16 7 H 1S -0.24613 -0.13964 0.10716 0.24046 0.12428 17 8 C 1S 0.23749 0.05499 -0.00619 -0.00404 0.01809 18 1PX 0.12982 -0.05496 0.06706 0.21570 0.00520 19 1PY -0.14252 -0.33628 -0.10262 -0.07965 -0.09155 20 1PZ 0.24881 -0.15584 0.16708 0.32723 0.11352 21 9 H 1S 0.24221 -0.14400 0.11081 0.24599 0.07461 22 10 H 1S 0.18619 0.26000 0.05165 0.02817 0.05950 23 11 C 1S -0.13743 0.01265 -0.00317 -0.01769 0.02726 24 1PX -0.02500 -0.00048 0.19728 -0.11570 -0.06283 25 1PY 0.09266 -0.10652 -0.06532 -0.15588 0.57113 26 1PZ 0.04317 -0.12965 0.42655 -0.23333 -0.02179 27 12 H 1S -0.11669 0.11921 -0.24592 0.19718 -0.16500 28 13 H 1S -0.07953 -0.01133 0.28289 -0.08608 -0.25244 29 14 C 1S 0.13930 0.00163 -0.00161 -0.01778 0.03228 30 1PX 0.04772 0.02177 0.21055 -0.07214 -0.19715 31 1PY 0.07958 0.09896 0.01517 0.17979 -0.53928 32 1PZ -0.06150 -0.12804 0.42590 -0.22402 -0.00929 33 15 H 1S 0.12646 0.11192 -0.24443 0.19123 -0.17280 34 16 H 1S 0.07200 -0.01772 0.28459 -0.08129 -0.24212 11 12 13 14 15 O O O O O Eigenvalues -- -0.49849 -0.46574 -0.46065 -0.43992 -0.42988 1 1 C 1S -0.07092 -0.03053 -0.05364 0.04322 -0.01808 2 1PX -0.14348 0.25044 0.21702 -0.11234 0.17099 3 1PY 0.03678 -0.27375 -0.01645 -0.33908 -0.01693 4 1PZ -0.17908 -0.24368 0.23467 0.23415 0.14664 5 2 H 1S 0.11753 -0.10924 -0.24893 -0.21944 -0.17486 6 3 C 1S 0.06657 -0.00952 0.05652 0.04531 0.01975 7 1PX 0.09988 0.24973 -0.29581 -0.02654 -0.16676 8 1PY -0.03501 0.19818 -0.02532 0.35560 0.02292 9 1PZ 0.18073 -0.28310 -0.17135 0.22061 -0.14392 10 4 H 1S -0.08929 -0.04093 0.28102 -0.20496 0.17628 11 5 C 1S -0.04533 0.02092 0.05718 0.00264 0.01937 12 1PX 0.13939 0.31539 -0.15601 -0.07643 -0.09998 13 1PY 0.46600 0.04634 -0.02667 0.34538 0.05237 14 1PZ -0.12412 -0.25651 -0.24491 -0.01909 -0.25811 15 6 H 1S 0.34776 0.12435 0.00558 0.26458 0.05662 16 7 H 1S -0.19022 -0.13542 -0.15519 -0.14707 -0.19277 17 8 C 1S 0.05000 0.00356 -0.06028 0.00180 -0.01904 18 1PX -0.03104 0.30687 0.06314 -0.14286 0.10384 19 1PY 0.48554 -0.11552 -0.02339 -0.30987 0.02450 20 1PZ 0.16687 -0.16053 0.30780 -0.02014 0.25499 21 9 H 1S 0.21471 -0.06821 0.19285 -0.14242 0.18868 22 10 H 1S -0.35049 0.10229 -0.04868 0.25848 -0.05881 23 11 C 1S 0.02955 -0.00224 -0.00029 0.00351 0.00149 24 1PX 0.00499 -0.25567 0.16492 0.20930 -0.14104 25 1PY 0.06047 0.05727 -0.02653 0.11533 0.01957 26 1PZ 0.05063 0.21626 0.26077 -0.05742 -0.36269 27 12 H 1S -0.04793 -0.11656 -0.19589 -0.03699 0.26906 28 13 H 1S 0.01700 0.00820 0.22183 -0.01122 -0.26758 29 14 C 1S -0.02161 -0.00275 0.00111 -0.00117 -0.00158 30 1PX -0.02219 -0.31348 -0.09572 0.17886 0.14924 31 1PY -0.06652 0.00886 0.01949 -0.16182 -0.02154 32 1PZ -0.05908 0.14369 -0.30356 -0.07492 0.36674 33 15 H 1S 0.01028 -0.06735 0.21939 -0.02489 -0.27463 34 16 H 1S -0.07093 -0.06222 -0.21177 -0.01690 0.27047 16 17 18 19 20 O O V V V Eigenvalues -- -0.32913 -0.32107 0.01813 0.02983 0.09982 1 1 C 1S -0.00621 -0.00282 0.00498 -0.01477 0.05219 2 1PX 0.09577 0.37475 -0.26789 0.28837 -0.28749 3 1PY -0.00061 -0.09272 0.08095 -0.03748 0.04249 4 1PZ -0.01324 -0.40190 0.26297 -0.25991 0.30869 5 2 H 1S -0.04684 0.03531 0.03272 0.02417 0.00565 6 3 C 1S -0.00123 -0.00461 -0.00068 0.01499 -0.05021 7 1PX 0.34974 0.18772 -0.08174 -0.40223 0.28708 8 1PY -0.00668 -0.02195 -0.02626 0.02941 -0.03636 9 1PZ -0.38690 -0.11633 0.08302 0.36612 -0.29849 10 4 H 1S 0.05198 -0.03638 0.04116 -0.00027 -0.00112 11 5 C 1S -0.03124 0.06918 0.08648 0.05435 0.06532 12 1PX -0.36034 0.24440 0.42157 0.14765 0.35035 13 1PY 0.16910 -0.14492 -0.19370 -0.08616 -0.15711 14 1PZ 0.23727 -0.08566 -0.24656 -0.08739 -0.17745 15 6 H 1S 0.03638 -0.02936 -0.00863 0.00093 0.02268 16 7 H 1S 0.06466 0.08186 -0.03336 0.07289 -0.02184 17 8 C 1S 0.06894 -0.00859 0.09546 0.00580 -0.05298 18 1PX 0.39725 -0.30374 0.48887 0.14365 -0.34444 19 1PY 0.10246 -0.04724 0.09583 0.01170 -0.05822 20 1PZ -0.15908 0.20462 -0.25920 -0.07983 0.16138 21 9 H 1S 0.06147 0.07927 0.01406 -0.07561 0.02202 22 10 H 1S -0.04335 0.02211 -0.00529 0.00008 -0.02263 23 11 C 1S -0.05426 -0.05359 -0.07965 0.05623 0.06245 24 1PX 0.05531 0.52920 0.41025 -0.35599 -0.34245 25 1PY 0.06776 0.01507 0.02856 -0.01643 -0.02437 26 1PZ 0.00075 -0.21374 -0.16607 0.14011 0.14038 27 12 H 1S -0.07600 0.03179 -0.03374 -0.04255 -0.00714 28 13 H 1S -0.05133 0.03386 -0.03367 -0.05478 -0.00371 29 14 C 1S -0.03931 -0.07237 -0.03089 -0.10045 -0.07463 30 1PX 0.45814 0.18501 0.09502 0.48928 0.34975 31 1PY -0.11010 -0.11602 -0.03865 -0.15481 -0.11466 32 1PZ -0.19994 -0.06704 -0.04463 -0.20747 -0.15331 33 15 H 1S 0.05683 -0.06142 -0.05517 0.01577 0.00273 34 16 H 1S 0.05144 -0.04215 -0.06513 0.02796 -0.00057 21 22 23 24 25 V V V V V Eigenvalues -- 0.18870 0.19080 0.20441 0.21036 0.21650 1 1 C 1S -0.05399 0.12385 0.01429 0.01245 -0.19769 2 1PX 0.22036 0.29234 -0.00893 -0.00132 -0.02734 3 1PY 0.53320 -0.05171 -0.05940 0.01341 -0.14161 4 1PZ 0.12007 0.27682 -0.01035 0.00348 -0.01724 5 2 H 1S -0.08539 0.29582 0.01383 -0.01362 0.20077 6 3 C 1S 0.09559 0.08495 -0.00940 0.01898 -0.27242 7 1PX 0.03438 0.28720 -0.00564 0.00160 -0.03783 8 1PY 0.52675 -0.22234 -0.06261 -0.01108 0.16555 9 1PZ -0.01652 0.29938 0.01121 0.00617 -0.04936 10 4 H 1S 0.17444 0.25331 -0.01650 -0.01251 0.21640 11 5 C 1S -0.09816 -0.16571 0.02498 -0.01231 0.10252 12 1PX 0.23770 0.21302 -0.00811 0.01090 -0.12244 13 1PY 0.24209 0.05796 -0.00486 0.03239 -0.37348 14 1PZ 0.11651 0.29544 -0.01075 -0.02124 0.16081 15 6 H 1S -0.23134 0.07394 -0.02099 -0.02715 0.32018 16 7 H 1S 0.03297 -0.17280 -0.00330 0.03781 -0.33150 17 8 C 1S 0.03889 -0.18239 -0.02467 -0.01562 0.15327 18 1PX -0.09284 0.22669 0.00739 0.00545 -0.06967 19 1PY 0.23098 -0.20560 -0.01854 -0.03133 0.38793 20 1PZ -0.01064 0.30305 0.00906 -0.01341 0.08089 21 9 H 1S -0.08375 -0.14502 0.00904 0.02956 -0.27798 22 10 H 1S 0.23174 -0.01268 0.00788 -0.02027 0.26744 23 11 C 1S 0.02342 -0.00352 0.25644 -0.02266 0.01539 24 1PX 0.00316 -0.01419 0.00941 -0.16393 0.00386 25 1PY 0.05064 -0.00748 0.62744 0.04027 -0.00200 26 1PZ 0.00175 -0.00003 0.03077 -0.39168 -0.03894 27 12 H 1S 0.00752 -0.00120 0.12484 -0.35957 -0.04730 28 13 H 1S 0.01284 0.00090 0.11842 0.40172 0.02521 29 14 C 1S -0.02067 0.00491 -0.24653 -0.02485 0.00338 30 1PX 0.00489 -0.01769 0.14282 -0.18220 0.00278 31 1PY 0.05144 -0.00729 0.61829 0.00225 0.02171 32 1PZ 0.00137 0.00232 -0.02934 -0.41026 -0.04047 33 15 H 1S -0.00670 0.00368 -0.13516 -0.37391 -0.04837 34 16 H 1S -0.01728 0.00444 -0.12756 0.42083 0.02547 26 27 28 29 30 V V V V V Eigenvalues -- 0.21673 0.22669 0.23003 0.23426 0.23971 1 1 C 1S 0.39708 0.31679 -0.02430 0.08486 0.12686 2 1PX 0.23354 -0.15269 0.05893 -0.04310 -0.07161 3 1PY -0.05715 -0.04905 0.03834 0.00076 0.38975 4 1PZ 0.15376 -0.14473 0.07686 -0.06780 -0.17367 5 2 H 1S -0.07580 -0.37243 0.06187 -0.11737 -0.39566 6 3 C 1S -0.33863 -0.33499 0.03015 -0.08853 0.33403 7 1PX -0.24950 0.14311 0.03622 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1PZ 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 1PY 1.01500 32 1PZ 0.00000 1.11441 33 15 H 1S 0.00000 0.00000 0.85830 34 16 H 1S 0.00000 0.00000 0.00000 0.86408 Gross orbital populations: 1 1 1 C 1S 1.10055 2 1PX 1.00446 3 1PY 1.00488 4 1PZ 1.05312 5 2 H 1S 0.86202 6 3 C 1S 1.09984 7 1PX 1.01680 8 1PY 0.98743 9 1PZ 1.04790 10 4 H 1S 0.86271 11 5 C 1S 1.12396 12 1PX 0.98024 13 1PY 1.08239 14 1PZ 1.07194 15 6 H 1S 0.86782 16 7 H 1S 0.85361 17 8 C 1S 1.12487 18 1PX 0.98792 19 1PY 1.08175 20 1PZ 1.07536 21 9 H 1S 0.85277 22 10 H 1S 0.86667 23 11 C 1S 1.12114 24 1PX 1.01734 25 1PY 1.02144 26 1PZ 1.11470 27 12 H 1S 0.85802 28 13 H 1S 0.86432 29 14 C 1S 1.11919 30 1PX 1.02302 31 1PY 1.01500 32 1PZ 1.11441 33 15 H 1S 0.85830 34 16 H 1S 0.86408 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.162999 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862018 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.151979 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862707 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.258538 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867825 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.853610 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.269905 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.852769 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.866667 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.274626 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.858019 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864324 0.000000 0.000000 0.000000 14 C 0.000000 4.271625 0.000000 0.000000 15 H 0.000000 0.000000 0.858304 0.000000 16 H 0.000000 0.000000 0.000000 0.864084 Mulliken charges: 1 1 C -0.162999 2 H 0.137982 3 C -0.151979 4 H 0.137293 5 C -0.258538 6 H 0.132175 7 H 0.146390 8 C -0.269905 9 H 0.147231 10 H 0.133333 11 C -0.274626 12 H 0.141981 13 H 0.135676 14 C -0.271625 15 H 0.141696 16 H 0.135916 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025017 3 C -0.014686 5 C 0.020028 8 C 0.010658 11 C 0.003030 14 C 0.005986 APT charges: 1 1 C -0.162999 2 H 0.137982 3 C -0.151979 4 H 0.137293 5 C -0.258538 6 H 0.132175 7 H 0.146390 8 C -0.269905 9 H 0.147231 10 H 0.133333 11 C -0.274626 12 H 0.141981 13 H 0.135676 14 C -0.271625 15 H 0.141696 16 H 0.135916 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025017 3 C -0.014686 5 C 0.020028 8 C 0.010658 11 C 0.003030 14 C 0.005986 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6053 Y= -0.0408 Z= 0.1336 Tot= 0.6212 N-N= 1.438799516280D+02 E-N=-2.458796205102D+02 KE=-2.101209911850D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.053153 -1.071621 2 O -0.949963 -0.969807 3 O -0.920186 -0.938041 4 O -0.806827 -0.819534 5 O -0.751084 -0.777080 6 O -0.655065 -0.679812 7 O -0.617184 -0.611901 8 O -0.586763 -0.585848 9 O -0.526748 -0.498699 10 O -0.510373 -0.489261 11 O -0.498487 -0.505742 12 O -0.465735 -0.457379 13 O -0.460654 -0.479086 14 O -0.439924 -0.446888 15 O -0.429883 -0.456726 16 O -0.329135 -0.362524 17 O -0.321075 -0.356099 18 V 0.018125 -0.260128 19 V 0.029828 -0.254830 20 V 0.099817 -0.218298 21 V 0.188702 -0.162424 22 V 0.190796 -0.180819 23 V 0.204408 -0.152167 24 V 0.210359 -0.236198 25 V 0.216496 -0.219822 26 V 0.216727 -0.190498 27 V 0.226695 -0.241366 28 V 0.230026 -0.243604 29 V 0.234258 -0.247134 30 V 0.239709 -0.199534 31 V 0.240067 -0.193267 32 V 0.243181 -0.203655 33 V 0.243564 -0.227973 34 V 0.249251 -0.211603 Total kinetic energy from orbitals=-2.101209911850D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 57.719 0.284 59.957 3.482 -0.722 24.577 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 0.000020194 0.000002956 0.000022155 2 1 0.000003510 0.000000921 -0.000009866 3 6 0.000001722 -0.000011827 0.000002458 4 1 -0.000000654 0.000000178 0.000001673 5 6 0.016661061 -0.008926700 -0.007517407 6 1 -0.000001370 -0.000006712 0.000001816 7 1 0.000003288 -0.000018117 0.000005814 8 6 0.019093877 0.004909375 -0.007534289 9 1 -0.000001982 0.000005563 -0.000000630 10 1 -0.000001206 0.000003697 -0.000003316 11 6 -0.019088440 -0.004919375 0.007552422 12 1 -0.000010235 0.000004750 -0.000003056 13 1 0.000000570 0.000004285 -0.000005945 14 6 -0.016672745 0.008976130 0.007465659 15 1 -0.000000783 -0.000016753 0.000007423 16 1 -0.000006808 -0.000008371 0.000015091 ------------------------------------------------------------------- Cartesian Forces: Max 0.019093877 RMS 0.005984580 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020761410 RMS 0.003086890 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13218 0.00137 0.00351 0.00936 0.01063 Eigenvalues --- 0.01677 0.01851 0.02303 0.02841 0.02947 Eigenvalues --- 0.03033 0.03135 0.03471 0.04142 0.04187 Eigenvalues --- 0.04350 0.04797 0.04935 0.05223 0.06182 Eigenvalues --- 0.06397 0.06533 0.07343 0.09594 0.10766 Eigenvalues --- 0.11009 0.13155 0.13360 0.25776 0.25878 Eigenvalues --- 0.25908 0.26027 0.26602 0.27130 0.27190 Eigenvalues --- 0.27525 0.27902 0.28112 0.40166 0.51727 Eigenvalues --- 0.52309 0.63638 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R3 R5 1 0.59706 0.58973 -0.18882 -0.16301 -0.15882 R2 D40 D42 D9 D11 1 0.15482 -0.14512 0.14320 0.12657 -0.12496 RFO step: Lambda0=4.429126639D-03 Lambda=-2.64796428D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02497058 RMS(Int)= 0.00094676 Iteration 2 RMS(Cart)= 0.00078350 RMS(Int)= 0.00061320 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00061320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05827 0.00001 0.00000 0.00117 0.00117 2.05944 R2 2.62807 -0.00086 0.00000 0.03442 0.03463 2.66270 R3 2.64748 -0.00048 0.00000 -0.04098 -0.04094 2.60654 R4 2.05943 0.00000 0.00000 -0.00019 -0.00019 2.05924 R5 2.64049 -0.00043 0.00000 -0.03194 -0.03176 2.60873 R6 2.04516 -0.00001 0.00000 -0.00103 -0.00103 2.04413 R7 2.05202 0.00001 0.00000 -0.00120 -0.00120 2.05082 R8 3.88358 -0.02013 0.00000 0.11351 0.11334 3.99692 R9 2.04882 0.00000 0.00000 0.00286 0.00286 2.05168 R10 2.04207 0.00000 0.00000 0.00303 0.00303 2.04509 R11 3.99927 -0.02076 0.00000 -0.02494 -0.02493 3.97435 R12 2.04508 0.00000 0.00000 0.00250 0.00250 2.04758 R13 2.04392 -0.00001 0.00000 0.00281 0.00281 2.04673 R14 2.64966 0.00086 0.00000 -0.03851 -0.03873 2.61093 R15 2.04896 -0.00001 0.00000 -0.00236 -0.00236 2.04660 R16 2.04794 0.00000 0.00000 -0.00227 -0.00227 2.04567 A1 2.08330 0.00030 0.00000 -0.01688 -0.01684 2.06646 A2 2.08364 0.00038 0.00000 0.01292 0.01292 2.09655 A3 2.10428 -0.00075 0.00000 0.00153 0.00139 2.10567 A4 2.08142 0.00029 0.00000 -0.01468 -0.01472 2.06670 A5 2.10653 -0.00069 0.00000 -0.00025 -0.00026 2.10627 A6 2.08399 0.00034 0.00000 0.01207 0.01196 2.09595 A7 2.09361 -0.00019 0.00000 0.01853 0.01764 2.11125 A8 2.10308 0.00028 0.00000 0.02458 0.02182 2.12490 A9 1.76749 -0.00044 0.00000 -0.02540 -0.02509 1.74240 A10 1.97695 -0.00002 0.00000 0.00374 0.00210 1.97905 A11 1.77948 0.00055 0.00000 -0.00237 -0.00207 1.77741 A12 1.59917 -0.00022 0.00000 -0.06917 -0.06860 1.53056 A13 2.11237 0.00028 0.00000 0.01271 0.01235 2.12472 A14 2.10221 -0.00022 0.00000 0.00672 0.00665 2.10886 A15 1.74581 -0.00033 0.00000 0.00190 0.00213 1.74794 A16 1.98237 -0.00001 0.00000 -0.00405 -0.00440 1.97797 A17 1.56788 -0.00022 0.00000 -0.03618 -0.03607 1.53182 A18 1.78231 0.00048 0.00000 -0.00246 -0.00262 1.77969 A19 1.60090 -0.00052 0.00000 -0.02582 -0.02563 1.57528 A20 1.59728 -0.00047 0.00000 -0.02912 -0.02891 1.56837 A21 1.91264 0.00120 0.00000 0.00732 0.00707 1.91971 A22 1.99466 0.00007 0.00000 -0.00206 -0.00288 1.99178 A23 2.09322 0.00016 0.00000 0.01224 0.01198 2.10520 A24 2.09782 -0.00036 0.00000 0.01052 0.01042 2.10825 A25 1.92049 0.00107 0.00000 -0.00441 -0.00444 1.91604 A26 1.62795 -0.00044 0.00000 -0.05174 -0.05108 1.57686 A27 1.61558 -0.00043 0.00000 -0.05152 -0.05092 1.56467 A28 2.08406 0.00014 0.00000 0.02359 0.02197 2.10603 A29 2.08859 -0.00036 0.00000 0.02319 0.02180 2.11039 A30 1.98711 0.00008 0.00000 0.00730 0.00408 1.99119 D1 0.00449 -0.00003 0.00000 -0.00595 -0.00599 -0.00150 D2 2.98456 -0.00042 0.00000 -0.02523 -0.02498 2.95958 D3 -2.97044 0.00036 0.00000 0.00959 0.00932 -2.96112 D4 0.00963 -0.00003 0.00000 -0.00968 -0.00968 -0.00005 D5 0.00601 -0.00009 0.00000 0.00153 0.00124 0.00725 D6 2.62927 0.00008 0.00000 0.10554 0.10615 2.73542 D7 -1.93161 -0.00038 0.00000 0.01402 0.01390 -1.91770 D8 2.98091 -0.00048 0.00000 -0.01684 -0.01716 2.96375 D9 -0.67902 -0.00032 0.00000 0.08717 0.08775 -0.59127 D10 1.04329 -0.00077 0.00000 -0.00435 -0.00450 1.03879 D11 0.65094 0.00032 0.00000 -0.05757 -0.05767 0.59326 D12 -2.95266 0.00045 0.00000 -0.01974 -0.01979 -2.97245 D13 -1.02297 0.00072 0.00000 -0.01870 -0.01879 -1.04176 D14 -2.65242 -0.00008 0.00000 -0.07933 -0.07945 -2.73186 D15 0.02717 0.00005 0.00000 -0.04150 -0.04156 -0.01439 D16 1.95687 0.00032 0.00000 -0.04045 -0.04056 1.91630 D17 -0.91448 -0.00048 0.00000 0.00034 0.00002 -0.91446 D18 1.23196 -0.00021 0.00000 0.00070 -0.00016 1.23179 D19 -3.06015 -0.00020 0.00000 -0.00009 -0.00008 -3.06023 D20 -3.08284 -0.00031 0.00000 -0.00903 -0.00877 -3.09161 D21 -0.93640 -0.00005 0.00000 -0.00867 -0.00896 -0.94536 D22 1.05469 -0.00003 0.00000 -0.00946 -0.00887 1.04581 D23 1.20709 -0.00031 0.00000 0.00435 0.00488 1.21197 D24 -2.92966 -0.00004 0.00000 0.00472 0.00469 -2.92497 D25 -0.93858 -0.00003 0.00000 0.00393 0.00478 -0.93380 D26 -1.24896 0.00025 0.00000 0.00713 0.00728 -1.24168 D27 3.03833 0.00022 0.00000 0.01161 0.01140 3.04973 D28 0.89297 0.00051 0.00000 0.01103 0.01090 0.90387 D29 2.91310 0.00004 0.00000 0.00140 0.00159 2.91469 D30 0.91720 0.00001 0.00000 0.00587 0.00571 0.92291 D31 -1.22816 0.00030 0.00000 0.00530 0.00521 -1.22295 D32 0.92144 0.00005 0.00000 0.01425 0.01436 0.93580 D33 -1.07446 0.00002 0.00000 0.01873 0.01848 -1.05598 D34 3.06337 0.00031 0.00000 0.01815 0.01798 3.08134 D35 0.01125 0.00002 0.00000 -0.00512 -0.00510 0.00616 D36 -1.83849 -0.00023 0.00000 0.05082 0.05126 -1.78723 D37 1.84775 0.00002 0.00000 -0.06114 -0.06147 1.78627 D38 1.82621 0.00026 0.00000 -0.02645 -0.02657 1.79965 D39 -0.02353 0.00001 0.00000 0.02949 0.02979 0.00626 D40 -2.62048 0.00026 0.00000 -0.08248 -0.08294 -2.70343 D41 -1.80148 -0.00002 0.00000 0.02131 0.02137 -1.78011 D42 2.63197 -0.00027 0.00000 0.07725 0.07772 2.70969 D43 0.03501 -0.00002 0.00000 -0.03472 -0.03501 0.00000 Item Value Threshold Converged? Maximum Force 0.020761 0.000450 NO RMS Force 0.003087 0.000300 NO Maximum Displacement 0.091436 0.001800 NO RMS Displacement 0.025060 0.001200 NO Predicted change in Energy= 8.812911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.160433 0.864372 -0.274816 2 1 0 -1.676588 1.458450 -1.028696 3 6 0 -1.338438 -0.533340 -0.285601 4 1 0 -1.986567 -0.967643 -1.046362 5 6 0 -0.194985 1.444053 0.521678 6 1 0 0.058685 2.490328 0.416562 7 1 0 0.069369 1.031821 1.490154 8 6 0 -0.550330 -1.349868 0.500465 9 1 0 -0.194279 -1.032752 1.475869 10 1 0 -0.574967 -2.425306 0.382055 11 6 0 1.351802 -0.871009 -0.258325 12 1 0 1.122549 -1.396204 -1.177920 13 1 0 1.808763 -1.490860 0.503280 14 6 0 1.530038 0.499088 -0.256077 15 1 0 1.437696 1.069641 -1.171973 16 1 0 2.129333 0.980744 0.505962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089807 0.000000 3 C 1.409042 2.152618 0.000000 4 H 2.152686 2.445880 1.089701 0.000000 5 C 1.379320 2.144531 2.422657 3.388922 0.000000 6 H 2.146623 2.482885 3.404050 4.275602 1.081707 7 H 2.157677 3.094347 2.754080 3.828661 1.085248 8 C 2.424076 3.390198 1.380483 2.145122 2.816508 9 H 2.756343 3.830949 2.159001 3.094864 2.654250 10 H 3.405323 4.276371 2.146668 2.481485 3.890477 11 C 3.053382 3.897563 2.711486 3.431479 2.891446 12 H 3.337335 4.000811 2.756307 3.141270 3.562525 13 H 3.868937 4.815917 3.382906 4.132757 3.553738 14 C 2.715220 3.435079 3.048760 3.891319 2.115080 15 H 2.756321 3.141730 3.325978 3.986463 2.382076 16 H 3.383152 4.131393 3.865806 4.811087 2.370095 6 7 8 9 10 6 H 0.000000 7 H 1.811065 0.000000 8 C 3.889094 2.652538 0.000000 9 H 3.687576 2.081388 1.085701 0.000000 10 H 4.956427 3.687110 1.082217 1.811231 0.000000 11 C 3.664180 2.884888 2.103134 2.328938 2.557022 12 H 4.333511 3.758073 2.370157 2.984749 2.524704 13 H 4.349730 3.219213 2.363304 2.273317 2.563212 14 C 2.565611 2.338094 2.884255 2.884344 3.659281 15 H 2.538399 2.993438 3.550116 3.754260 4.322091 16 H 2.564063 2.283570 3.551391 3.223982 4.350835 11 12 13 14 15 11 C 0.000000 12 H 1.083532 0.000000 13 H 1.083084 1.818318 0.000000 14 C 1.381643 2.146619 2.148069 0.000000 15 H 2.146684 2.485910 3.082260 1.083016 0.000000 16 H 2.148878 3.082037 2.492308 1.082520 1.817066 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 -1.280947 0.669259 -0.283733 2 1 0 -1.881545 1.170164 -1.042717 3 6 0 -1.237874 -0.739124 -0.285042 4 1 0 -1.807776 -1.274603 -1.043938 5 6 0 -0.420509 1.398246 0.510463 6 1 0 -0.333485 2.470616 0.398481 7 1 0 -0.097709 1.038935 1.482296 8 6 0 -0.333942 -1.416930 0.508191 9 1 0 -0.034796 -1.041502 1.482004 10 1 0 -0.189540 -2.483719 0.397282 11 6 0 1.471963 -0.651163 -0.250412 12 1 0 1.330467 -1.211871 -1.166723 13 1 0 2.018110 -1.186740 0.516368 14 6 0 1.433467 0.729927 -0.257445 15 1 0 1.255612 1.272888 -1.177490 16 1 0 1.947718 1.304534 0.502306 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4076304 3.8753687 2.4616078 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 144.1171084021 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996922 0.003242 0.000704 -0.078331 Ang= 8.99 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112851757968 A.U. after 14 cycles NFock= 13 Conv=0.94D-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 -0.001153678 -0.000438593 -0.001272046 2 1 -0.000107232 0.000033306 0.000047579 3 6 -0.000969374 0.000292866 -0.000703346 4 1 -0.000083064 -0.000010454 0.000036683 5 6 0.002847964 0.000247491 0.000194945 6 1 -0.000142614 0.000216929 0.000147099 7 1 0.000070598 -0.000014528 0.000164371 8 6 0.001934969 -0.000641086 0.000145723 9 1 -0.000195681 0.000023829 0.000126127 10 1 -0.000047968 -0.000031353 0.000094524 11 6 -0.001509723 -0.002369768 0.000487442 12 1 0.000132977 0.000023563 -0.000159162 13 1 0.000214739 -0.000049099 -0.000030055 14 6 -0.001039885 0.002643107 0.000736715 15 1 -0.000070059 0.000051130 -0.000184891 16 1 0.000118031 0.000022661 0.000168294 ------------------------------------------------------------------- Cartesian Forces: Max 0.002847964 RMS 0.000843848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002254018 RMS 0.000415755 Search for a saddle point. Step number 2 out of a maximum of 99 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 --- -0.12706 0.00140 0.00411 0.00926 0.01063 Eigenvalues --- 0.01680 0.01851 0.02303 0.02845 0.02948 Eigenvalues --- 0.03033 0.03112 0.03471 0.04112 0.04187 Eigenvalues --- 0.04345 0.04795 0.04927 0.05220 0.06182 Eigenvalues --- 0.06394 0.06535 0.07230 0.09582 0.10761 Eigenvalues --- 0.11006 0.13131 0.13357 0.25775 0.25877 Eigenvalues --- 0.25908 0.26027 0.26601 0.27136 0.27190 Eigenvalues --- 0.27526 0.27902 0.28112 0.40296 0.51729 Eigenvalues --- 0.52311 0.63878 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R2 R3 1 0.60419 0.58971 -0.18346 0.15683 -0.15645 R5 D40 D42 D9 D11 1 -0.15505 -0.14514 0.14381 0.12654 -0.12523 RFO step: Lambda0=4.772679100D-05 Lambda=-4.09940011D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00527806 RMS(Int)= 0.00002128 Iteration 2 RMS(Cart)= 0.00001799 RMS(Int)= 0.00001359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001359 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05944 0.00004 0.00000 -0.00041 -0.00041 2.05903 R2 2.66270 0.00055 0.00000 0.00321 0.00322 2.66593 R3 2.60654 0.00205 0.00000 0.00211 0.00212 2.60866 R4 2.05924 0.00003 0.00000 0.00007 0.00007 2.05931 R5 2.60873 0.00142 0.00000 -0.00193 -0.00192 2.60681 R6 2.04413 0.00016 0.00000 0.00076 0.00076 2.04489 R7 2.05082 0.00017 0.00000 0.00107 0.00107 2.05189 R8 3.99692 -0.00152 0.00000 -0.01531 -0.01531 3.98161 R9 2.05168 0.00006 0.00000 -0.00058 -0.00058 2.05110 R10 2.04509 0.00002 0.00000 -0.00089 -0.00089 2.04421 R11 3.97435 -0.00094 0.00000 0.03405 0.03404 4.00839 R12 2.04758 0.00010 0.00000 -0.00080 -0.00080 2.04678 R13 2.04673 0.00010 0.00000 -0.00099 -0.00099 2.04574 R14 2.61093 0.00225 0.00000 0.00077 0.00076 2.61168 R15 2.04660 0.00019 0.00000 0.00105 0.00105 2.04765 R16 2.04567 0.00019 0.00000 0.00100 0.00100 2.04667 A1 2.06646 -0.00001 0.00000 -0.00048 -0.00048 2.06598 A2 2.09655 0.00000 0.00000 0.00017 0.00017 2.09672 A3 2.10567 0.00001 0.00000 0.00056 0.00056 2.10623 A4 2.06670 -0.00001 0.00000 -0.00125 -0.00125 2.06545 A5 2.10627 -0.00001 0.00000 0.00046 0.00047 2.10673 A6 2.09595 0.00002 0.00000 0.00091 0.00091 2.09686 A7 2.11125 0.00001 0.00000 -0.00097 -0.00098 2.11027 A8 2.12490 -0.00001 0.00000 -0.00083 -0.00084 2.12406 A9 1.74240 -0.00009 0.00000 0.00397 0.00397 1.74637 A10 1.97905 -0.00004 0.00000 -0.00096 -0.00097 1.97808 A11 1.77741 0.00023 0.00000 0.00339 0.00339 1.78080 A12 1.53056 -0.00004 0.00000 -0.00057 -0.00057 1.53000 A13 2.12472 -0.00004 0.00000 0.00124 0.00117 2.12588 A14 2.10886 -0.00001 0.00000 0.00312 0.00310 2.11197 A15 1.74794 -0.00002 0.00000 -0.00672 -0.00671 1.74123 A16 1.97797 -0.00001 0.00000 0.00110 0.00109 1.97906 A17 1.53182 0.00006 0.00000 -0.00921 -0.00921 1.52261 A18 1.77969 0.00013 0.00000 0.00221 0.00222 1.78191 A19 1.57528 0.00005 0.00000 -0.00579 -0.00578 1.56950 A20 1.56837 0.00012 0.00000 -0.00588 -0.00587 1.56251 A21 1.91971 0.00000 0.00000 -0.00279 -0.00280 1.91690 A22 1.99178 0.00003 0.00000 0.00209 0.00204 1.99382 A23 2.10520 -0.00003 0.00000 0.00129 0.00125 2.10645 A24 2.10825 -0.00006 0.00000 0.00267 0.00264 2.11089 A25 1.91604 0.00024 0.00000 0.00243 0.00241 1.91845 A26 1.57686 -0.00007 0.00000 -0.00072 -0.00071 1.57616 A27 1.56467 -0.00011 0.00000 0.00140 0.00141 1.56608 A28 2.10603 -0.00008 0.00000 -0.00143 -0.00143 2.10460 A29 2.11039 -0.00001 0.00000 -0.00124 -0.00124 2.10914 A30 1.99119 0.00006 0.00000 0.00148 0.00148 1.99267 D1 -0.00150 0.00007 0.00000 0.00241 0.00241 0.00092 D2 2.95958 0.00006 0.00000 0.00324 0.00324 2.96282 D3 -2.96112 0.00003 0.00000 0.00085 0.00084 -2.96028 D4 -0.00005 0.00002 0.00000 0.00167 0.00167 0.00162 D5 0.00725 0.00009 0.00000 0.01028 0.01028 0.01753 D6 2.73542 -0.00004 0.00000 0.00204 0.00205 2.73746 D7 -1.91770 -0.00014 0.00000 0.00369 0.00369 -1.91401 D8 2.96375 0.00014 0.00000 0.01181 0.01181 2.97556 D9 -0.59127 0.00001 0.00000 0.00357 0.00358 -0.58769 D10 1.03879 -0.00009 0.00000 0.00521 0.00522 1.04401 D11 0.59326 0.00017 0.00000 -0.01188 -0.01190 0.58137 D12 -2.97245 -0.00001 0.00000 0.00380 0.00380 -2.96865 D13 -1.04176 0.00013 0.00000 0.00310 0.00309 -1.03866 D14 -2.73186 0.00016 0.00000 -0.01127 -0.01127 -2.74314 D15 -0.01439 -0.00002 0.00000 0.00442 0.00442 -0.00997 D16 1.91630 0.00012 0.00000 0.00372 0.00371 1.92002 D17 -0.91446 0.00008 0.00000 0.00319 0.00320 -0.91126 D18 1.23179 0.00002 0.00000 0.00191 0.00192 1.23371 D19 -3.06023 0.00008 0.00000 0.00340 0.00341 -3.05682 D20 -3.09161 0.00001 0.00000 0.00154 0.00154 -3.09007 D21 -0.94536 -0.00004 0.00000 0.00026 0.00026 -0.94510 D22 1.04581 0.00001 0.00000 0.00175 0.00174 1.04756 D23 1.21197 0.00005 0.00000 0.00248 0.00249 1.21446 D24 -2.92497 -0.00001 0.00000 0.00120 0.00121 -2.92376 D25 -0.93380 0.00005 0.00000 0.00269 0.00269 -0.93110 D26 -1.24168 0.00003 0.00000 0.00564 0.00566 -1.23602 D27 3.04973 0.00000 0.00000 0.00357 0.00358 3.05331 D28 0.90387 0.00002 0.00000 0.00384 0.00386 0.90772 D29 2.91469 0.00007 0.00000 0.00653 0.00651 2.92120 D30 0.92291 0.00004 0.00000 0.00446 0.00443 0.92735 D31 -1.22295 0.00005 0.00000 0.00473 0.00471 -1.21824 D32 0.93580 0.00006 0.00000 0.00726 0.00727 0.94306 D33 -1.05598 0.00003 0.00000 0.00519 0.00519 -1.05079 D34 3.08134 0.00004 0.00000 0.00547 0.00547 3.08681 D35 0.00616 0.00005 0.00000 -0.00441 -0.00441 0.00175 D36 -1.78723 0.00002 0.00000 -0.00446 -0.00446 -1.79168 D37 1.78627 0.00008 0.00000 -0.00158 -0.00159 1.78469 D38 1.79965 0.00010 0.00000 -0.01302 -0.01303 1.78661 D39 0.00626 0.00007 0.00000 -0.01307 -0.01307 -0.00681 D40 -2.70343 0.00012 0.00000 -0.01019 -0.01020 -2.71363 D41 -1.78011 -0.00007 0.00000 0.00363 0.00364 -1.77647 D42 2.70969 -0.00011 0.00000 0.00358 0.00359 2.71328 D43 0.00000 -0.00005 0.00000 0.00646 0.00646 0.00647 Item Value Threshold Converged? Maximum Force 0.002254 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.017026 0.001800 NO RMS Displacement 0.005282 0.001200 NO Predicted change in Energy= 3.318043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.157928 0.861975 -0.277483 2 1 0 -1.672596 1.455522 -1.032483 3 6 0 -1.341579 -0.536751 -0.284447 4 1 0 -1.990552 -0.969527 -1.045415 5 6 0 -0.190142 1.441315 0.518364 6 1 0 0.058945 2.489444 0.416653 7 1 0 0.074056 1.028497 1.487268 8 6 0 -0.559339 -1.353862 0.505082 9 1 0 -0.194684 -1.032686 1.475626 10 1 0 -0.583388 -2.429167 0.389669 11 6 0 1.357503 -0.867273 -0.261872 12 1 0 1.120791 -1.389367 -1.180847 13 1 0 1.810167 -1.490069 0.499150 14 6 0 1.531348 0.503772 -0.254189 15 1 0 1.439477 1.076307 -1.169553 16 1 0 2.129569 0.983387 0.510730 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089590 0.000000 3 C 1.410748 2.153667 0.000000 4 H 2.153458 2.445839 1.089740 0.000000 5 C 1.380441 2.145461 2.425501 3.391024 0.000000 6 H 2.147385 2.483390 3.407472 4.278149 1.082111 7 H 2.158671 3.095528 2.755540 3.830038 1.085815 8 C 2.425005 3.390588 1.379466 2.144790 2.819485 9 H 2.755171 3.829623 2.158513 3.095930 2.652743 10 H 3.406875 4.277814 2.147213 2.483973 3.892535 11 C 3.052529 3.894961 2.719338 3.440039 2.886789 12 H 3.328238 3.989789 2.755677 3.142461 3.552270 13 H 3.865858 4.811657 3.384722 4.135469 3.548889 14 C 2.713127 3.431739 3.055702 3.898773 2.106977 15 H 2.754676 3.138087 3.334612 3.995740 2.374437 16 H 3.382847 4.130481 3.871950 4.817765 2.364490 6 7 8 9 10 6 H 0.000000 7 H 1.811301 0.000000 8 C 3.893725 2.653585 0.000000 9 H 3.686617 2.078661 1.085396 0.000000 10 H 4.960448 3.686787 1.081748 1.811230 0.000000 11 C 3.662539 2.881088 2.121149 2.335712 2.575088 12 H 4.327204 3.749741 2.380432 2.985724 2.540065 13 H 4.348575 3.214597 2.373425 2.276430 2.573518 14 C 2.561424 2.330603 2.897977 2.886547 3.672709 15 H 2.533549 2.987534 3.564462 3.757034 4.337223 16 H 2.562136 2.276136 3.562722 3.224551 4.361229 11 12 13 14 15 11 C 0.000000 12 H 1.083111 0.000000 13 H 1.082559 1.818727 0.000000 14 C 1.382043 2.147377 2.149572 0.000000 15 H 2.146650 2.486209 3.083548 1.083572 0.000000 16 H 2.148939 3.083671 2.494020 1.083051 1.818849 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 -1.232540 0.749475 -0.284811 2 1 0 -1.797723 1.289589 -1.043793 3 6 0 -1.285959 -0.660261 -0.285858 4 1 0 -1.889887 -1.154511 -1.046463 5 6 0 -0.324830 1.419312 0.510800 6 1 0 -0.173500 2.485547 0.404934 7 1 0 -0.026387 1.036894 1.482233 8 6 0 -0.433768 -1.398067 0.509339 9 1 0 -0.103220 -1.040345 1.479317 10 1 0 -0.357881 -2.471470 0.398770 11 6 0 1.432050 -0.739487 -0.255037 12 1 0 1.247336 -1.285201 -1.172210 13 1 0 1.938183 -1.314436 0.509945 14 6 0 1.478264 0.641782 -0.253170 15 1 0 1.336473 1.199409 -1.171361 16 1 0 2.027313 1.177990 0.511046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4002449 3.8671277 2.4569095 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 144.0562058941 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999481 -0.001065 0.000231 0.032202 Ang= -3.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112862975818 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 0.000064798 0.000136044 0.000031364 2 1 -0.000037038 0.000014039 0.000035131 3 6 -0.000052065 0.000025453 -0.000191588 4 1 -0.000050234 -0.000006473 0.000041107 5 6 -0.000011843 -0.000001498 -0.000033526 6 1 0.000010892 -0.000029650 -0.000025620 7 1 -0.000036677 0.000024621 -0.000013254 8 6 0.000525742 -0.000055971 -0.000071352 9 1 -0.000017206 -0.000021546 0.000023431 10 1 -0.000019956 -0.000011595 0.000011392 11 6 -0.000409188 -0.000075421 0.000190641 12 1 0.000030770 -0.000000834 -0.000016313 13 1 0.000004921 -0.000000409 0.000004977 14 6 -0.000038393 0.000038120 0.000026403 15 1 0.000001168 -0.000007879 0.000018000 16 1 0.000034308 -0.000027001 -0.000030791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000525742 RMS 0.000109930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000383862 RMS 0.000053002 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.12326 0.00109 0.00652 0.00933 0.01063 Eigenvalues --- 0.01691 0.01859 0.02305 0.02866 0.02950 Eigenvalues --- 0.03041 0.03102 0.03472 0.04088 0.04193 Eigenvalues --- 0.04346 0.04795 0.04928 0.05221 0.06184 Eigenvalues --- 0.06394 0.06556 0.07207 0.09638 0.10761 Eigenvalues --- 0.11006 0.13129 0.13358 0.25776 0.25877 Eigenvalues --- 0.25908 0.26027 0.26602 0.27136 0.27191 Eigenvalues --- 0.27526 0.27902 0.28113 0.40329 0.51790 Eigenvalues --- 0.52344 0.63898 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R3 R2 1 -0.60699 -0.58503 0.18460 0.15966 -0.15951 R5 D42 D40 D9 D11 1 0.15169 -0.14568 0.14333 -0.12706 0.12330 RFO step: Lambda0=6.235903411D-07 Lambda=-7.50212577D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00330869 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000635 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05903 0.00000 0.00000 0.00017 0.00017 2.05920 R2 2.66593 0.00012 0.00000 0.00050 0.00051 2.66643 R3 2.60866 -0.00006 0.00000 -0.00134 -0.00134 2.60732 R4 2.05931 0.00000 0.00000 -0.00018 -0.00018 2.05913 R5 2.60681 0.00022 0.00000 0.00093 0.00093 2.60774 R6 2.04489 -0.00002 0.00000 -0.00048 -0.00048 2.04442 R7 2.05189 -0.00003 0.00000 -0.00056 -0.00056 2.05133 R8 3.98161 -0.00003 0.00000 0.01680 0.01680 3.99841 R9 2.05110 0.00001 0.00000 0.00042 0.00042 2.05152 R10 2.04421 0.00001 0.00000 0.00039 0.00039 2.04460 R11 4.00839 -0.00038 0.00000 -0.01551 -0.01551 3.99288 R12 2.04678 0.00001 0.00000 0.00052 0.00052 2.04730 R13 2.04574 0.00001 0.00000 0.00054 0.00054 2.04628 R14 2.61168 0.00003 0.00000 -0.00039 -0.00040 2.61129 R15 2.04765 -0.00002 0.00000 -0.00058 -0.00058 2.04707 R16 2.04667 -0.00001 0.00000 -0.00062 -0.00062 2.04605 A1 2.06598 0.00000 0.00000 -0.00048 -0.00049 2.06549 A2 2.09672 0.00001 0.00000 0.00013 0.00013 2.09685 A3 2.10623 -0.00001 0.00000 0.00054 0.00054 2.10677 A4 2.06545 0.00001 0.00000 0.00013 0.00013 2.06558 A5 2.10673 0.00000 0.00000 -0.00009 -0.00008 2.10665 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A7 2.11027 -0.00001 0.00000 0.00113 0.00113 2.11140 A8 2.12406 0.00000 0.00000 0.00116 0.00114 2.12520 A9 1.74637 -0.00001 0.00000 -0.00273 -0.00273 1.74364 A10 1.97808 0.00001 0.00000 0.00071 0.00071 1.97879 A11 1.78080 0.00003 0.00000 0.00011 0.00011 1.78090 A12 1.53000 -0.00001 0.00000 -0.00495 -0.00495 1.52504 A13 2.12588 0.00000 0.00000 -0.00092 -0.00093 2.12495 A14 2.11197 0.00000 0.00000 -0.00097 -0.00097 2.11099 A15 1.74123 0.00000 0.00000 0.00308 0.00309 1.74432 A16 1.97906 -0.00001 0.00000 -0.00058 -0.00058 1.97848 A17 1.52261 0.00001 0.00000 0.00370 0.00370 1.52631 A18 1.78191 0.00002 0.00000 -0.00045 -0.00045 1.78146 A19 1.56950 0.00000 0.00000 0.00345 0.00345 1.57296 A20 1.56251 -0.00004 0.00000 0.00187 0.00187 1.56438 A21 1.91690 0.00007 0.00000 0.00115 0.00114 1.91804 A22 1.99382 0.00000 0.00000 -0.00062 -0.00063 1.99319 A23 2.10645 -0.00002 0.00000 -0.00102 -0.00102 2.10543 A24 2.11089 0.00001 0.00000 -0.00094 -0.00094 2.10994 A25 1.91845 0.00001 0.00000 -0.00078 -0.00078 1.91767 A26 1.57616 -0.00002 0.00000 -0.00451 -0.00450 1.57165 A27 1.56608 0.00003 0.00000 -0.00258 -0.00258 1.56350 A28 2.10460 0.00001 0.00000 0.00126 0.00125 2.10585 A29 2.10914 -0.00002 0.00000 0.00122 0.00122 2.11036 A30 1.99267 0.00000 0.00000 0.00073 0.00071 1.99338 D1 0.00092 -0.00003 0.00000 -0.00143 -0.00142 -0.00051 D2 2.96282 -0.00001 0.00000 -0.00120 -0.00120 2.96162 D3 -2.96028 -0.00003 0.00000 -0.00264 -0.00263 -2.96292 D4 0.00162 -0.00001 0.00000 -0.00241 -0.00241 -0.00079 D5 0.01753 -0.00004 0.00000 -0.00614 -0.00614 0.01139 D6 2.73746 -0.00004 0.00000 0.00259 0.00259 2.74005 D7 -1.91401 -0.00006 0.00000 -0.00481 -0.00480 -1.91882 D8 2.97556 -0.00004 0.00000 -0.00497 -0.00497 2.97059 D9 -0.58769 -0.00004 0.00000 0.00376 0.00376 -0.58393 D10 1.04401 -0.00006 0.00000 -0.00364 -0.00364 1.04038 D11 0.58137 0.00001 0.00000 0.00353 0.00353 0.58489 D12 -2.96865 -0.00002 0.00000 -0.00387 -0.00387 -2.97252 D13 -1.03866 0.00001 0.00000 -0.00264 -0.00264 -1.04130 D14 -2.74314 0.00003 0.00000 0.00377 0.00377 -2.73937 D15 -0.00997 0.00000 0.00000 -0.00363 -0.00362 -0.01359 D16 1.92002 0.00003 0.00000 -0.00240 -0.00240 1.91762 D17 -0.91126 -0.00001 0.00000 0.00380 0.00379 -0.90746 D18 1.23371 0.00000 0.00000 0.00302 0.00302 1.23673 D19 -3.05682 0.00000 0.00000 0.00375 0.00375 -3.05307 D20 -3.09007 -0.00001 0.00000 0.00358 0.00358 -3.08649 D21 -0.94510 0.00000 0.00000 0.00280 0.00280 -0.94230 D22 1.04756 0.00000 0.00000 0.00353 0.00353 1.05109 D23 1.21446 -0.00001 0.00000 0.00390 0.00391 1.21837 D24 -2.92376 0.00000 0.00000 0.00313 0.00313 -2.92063 D25 -0.93110 0.00000 0.00000 0.00386 0.00386 -0.92724 D26 -1.23602 -0.00001 0.00000 0.00221 0.00221 -1.23381 D27 3.05331 -0.00001 0.00000 0.00287 0.00288 3.05619 D28 0.90772 -0.00002 0.00000 0.00285 0.00285 0.91057 D29 2.92120 0.00000 0.00000 0.00235 0.00235 2.92355 D30 0.92735 -0.00001 0.00000 0.00302 0.00301 0.93036 D31 -1.21824 -0.00001 0.00000 0.00299 0.00299 -1.21526 D32 0.94306 0.00000 0.00000 0.00217 0.00217 0.94524 D33 -1.05079 0.00000 0.00000 0.00284 0.00284 -1.04795 D34 3.08681 -0.00001 0.00000 0.00281 0.00281 3.08962 D35 0.00175 -0.00003 0.00000 -0.00356 -0.00356 -0.00181 D36 -1.79168 -0.00001 0.00000 0.00205 0.00205 -1.78963 D37 1.78469 0.00001 0.00000 -0.00675 -0.00675 1.77793 D38 1.78661 0.00000 0.00000 0.00109 0.00108 1.78770 D39 -0.00681 0.00002 0.00000 0.00669 0.00669 -0.00012 D40 -2.71363 0.00004 0.00000 -0.00211 -0.00211 -2.71574 D41 -1.77647 -0.00003 0.00000 -0.00624 -0.00624 -1.78272 D42 2.71328 -0.00002 0.00000 -0.00064 -0.00063 2.71265 D43 0.00647 0.00001 0.00000 -0.00944 -0.00944 -0.00297 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.009558 0.001800 NO RMS Displacement 0.003310 0.001200 NO Predicted change in Energy=-3.439219D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159461 0.863485 -0.277161 2 1 0 -1.675898 1.455738 -1.032102 3 6 0 -1.339847 -0.535932 -0.284679 4 1 0 -1.988903 -0.969881 -1.044774 5 6 0 -0.194571 1.445274 0.519187 6 1 0 0.055716 2.492654 0.415410 7 1 0 0.072982 1.032336 1.486786 8 6 0 -0.554282 -1.351838 0.503654 9 1 0 -0.192164 -1.030536 1.475354 10 1 0 -0.579233 -2.427449 0.389348 11 6 0 1.355209 -0.870312 -0.262173 12 1 0 1.119731 -1.390527 -1.182854 13 1 0 1.809447 -1.494847 0.496892 14 6 0 1.533489 0.499945 -0.253509 15 1 0 1.440658 1.074804 -1.166953 16 1 0 2.128776 0.978603 0.513828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089682 0.000000 3 C 1.411015 2.153676 0.000000 4 H 2.153703 2.445764 1.089647 0.000000 5 C 1.379733 2.144980 2.425497 3.390956 0.000000 6 H 2.147207 2.483742 3.407353 4.278055 1.081858 7 H 2.158458 3.095586 2.755657 3.830019 1.085518 8 C 2.425608 3.391026 1.379959 2.145149 2.820190 9 H 2.755774 3.830191 2.158594 3.095642 2.654034 10 H 3.407513 4.278123 2.147250 2.483622 3.893945 11 C 3.054479 3.897552 2.715814 3.435908 2.893834 12 H 3.331001 3.992430 2.754374 3.140003 3.558947 13 H 3.869794 4.815746 3.383553 4.132771 3.558216 14 C 2.717480 3.438010 3.054517 3.897915 2.115867 15 H 2.756266 3.142645 3.332280 3.994691 2.377875 16 H 3.383994 4.134381 3.868175 4.814677 2.369758 6 7 8 9 10 6 H 0.000000 7 H 1.811262 0.000000 8 C 3.893585 2.654110 0.000000 9 H 3.687518 2.079874 1.085617 0.000000 10 H 4.960973 3.687800 1.081955 1.811242 0.000000 11 C 3.668424 2.884967 2.112939 2.332174 2.567337 12 H 4.331936 3.754055 2.376579 2.986090 2.536435 13 H 4.356877 3.222089 2.368061 2.275834 2.566536 14 C 2.569465 2.333484 2.891571 2.882571 3.666946 15 H 2.536185 2.985745 3.557992 3.752380 4.332183 16 H 2.568972 2.275043 3.553851 3.216820 4.353159 11 12 13 14 15 11 C 0.000000 12 H 1.083387 0.000000 13 H 1.082847 1.818829 0.000000 14 C 1.381833 2.146803 2.149058 0.000000 15 H 2.146953 2.486183 3.083423 1.083265 0.000000 16 H 2.149202 3.083776 2.494035 1.082721 1.818732 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 -1.264685 0.697825 -0.285428 2 1 0 -1.853684 1.211063 -1.045082 3 6 0 -1.255627 -0.713161 -0.284811 4 1 0 -1.838320 -1.234653 -1.043655 5 6 0 -0.388962 1.408412 0.509454 6 1 0 -0.281182 2.479293 0.399841 7 1 0 -0.071289 1.040684 1.480129 8 6 0 -0.370021 -1.411714 0.510182 9 1 0 -0.057181 -1.039142 1.480690 10 1 0 -0.250069 -2.481582 0.402376 11 6 0 1.459846 -0.682685 -0.254419 12 1 0 1.299041 -1.235079 -1.172423 13 1 0 1.991529 -1.236236 0.509421 14 6 0 1.452610 0.699129 -0.253716 15 1 0 1.286189 1.251071 -1.170846 16 1 0 1.976000 1.257749 0.511980 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994780 3.8667853 2.4561369 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 144.0513691902 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999781 0.000779 -0.000044 -0.020920 Ang= 2.40 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860351479 A.U. after 14 cycles NFock= 13 Conv=0.22D-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 -0.000026176 -0.000025273 -0.000050906 2 1 -0.000013012 0.000003142 0.000011970 3 6 0.000019126 -0.000011739 0.000008376 4 1 -0.000013096 -0.000003824 0.000013047 5 6 0.000158782 -0.000037781 -0.000039471 6 1 -0.000024369 0.000023081 0.000011231 7 1 -0.000000028 0.000007411 0.000013893 8 6 0.000023796 0.000027662 -0.000020272 9 1 -0.000024904 -0.000007760 0.000005669 10 1 0.000004266 0.000007269 -0.000012169 11 6 -0.000045737 -0.000050866 0.000018029 12 1 0.000036282 -0.000003655 -0.000005645 13 1 0.000001066 0.000002431 -0.000001842 14 6 -0.000135044 0.000071679 0.000062766 15 1 -0.000007476 0.000007997 -0.000009403 16 1 0.000046523 -0.000009776 -0.000005272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158782 RMS 0.000039191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000097559 RMS 0.000016113 Search for a saddle point. Step number 4 out of a maximum of 99 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 --- -0.12074 0.00075 0.00719 0.00939 0.01063 Eigenvalues --- 0.01686 0.01858 0.02305 0.02871 0.02950 Eigenvalues --- 0.03044 0.03105 0.03467 0.04083 0.04194 Eigenvalues --- 0.04343 0.04796 0.04927 0.05222 0.06184 Eigenvalues --- 0.06393 0.06575 0.07217 0.09643 0.10763 Eigenvalues --- 0.11006 0.13127 0.13358 0.25776 0.25877 Eigenvalues --- 0.25908 0.26027 0.26602 0.27137 0.27191 Eigenvalues --- 0.27526 0.27902 0.28114 0.40334 0.51805 Eigenvalues --- 0.52350 0.63893 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 R3 1 0.59872 0.59439 -0.18457 0.15989 -0.15849 R5 D42 D40 D9 D11 1 -0.15358 0.14817 -0.13788 0.12548 -0.12330 RFO step: Lambda0=9.316068843D-08 Lambda=-5.84405470D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00202022 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 R2 2.66643 0.00000 0.00000 0.00004 0.00004 2.66647 R3 2.60732 0.00006 0.00000 0.00011 0.00011 2.60743 R4 2.05913 0.00000 0.00000 0.00005 0.00005 2.05919 R5 2.60774 -0.00002 0.00000 -0.00031 -0.00031 2.60743 R6 2.04442 0.00002 0.00000 0.00010 0.00010 2.04451 R7 2.05133 0.00001 0.00000 0.00007 0.00007 2.05141 R8 3.99841 -0.00010 0.00000 -0.00252 -0.00252 3.99589 R9 2.05152 -0.00001 0.00000 -0.00011 -0.00011 2.05141 R10 2.04460 -0.00001 0.00000 -0.00004 -0.00004 2.04456 R11 3.99288 -0.00003 0.00000 0.00323 0.00323 3.99610 R12 2.04730 0.00000 0.00000 -0.00011 -0.00011 2.04719 R13 2.04628 0.00000 0.00000 -0.00008 -0.00008 2.04620 R14 2.61129 0.00004 0.00000 -0.00010 -0.00010 2.61118 R15 2.04707 0.00001 0.00000 0.00012 0.00012 2.04719 R16 2.04605 0.00002 0.00000 0.00012 0.00012 2.04617 A1 2.06549 0.00000 0.00000 0.00002 0.00002 2.06552 A2 2.09685 0.00000 0.00000 -0.00001 -0.00001 2.09685 A3 2.10677 0.00000 0.00000 -0.00003 -0.00003 2.10674 A4 2.06558 0.00000 0.00000 -0.00011 -0.00011 2.06547 A5 2.10665 0.00000 0.00000 0.00020 0.00020 2.10685 A6 2.09685 0.00000 0.00000 -0.00004 -0.00004 2.09681 A7 2.11140 -0.00001 0.00000 -0.00019 -0.00019 2.11121 A8 2.12520 0.00000 0.00000 -0.00009 -0.00009 2.12511 A9 1.74364 0.00000 0.00000 0.00010 0.00010 1.74374 A10 1.97879 0.00000 0.00000 -0.00013 -0.00013 1.97865 A11 1.78090 0.00002 0.00000 0.00012 0.00012 1.78102 A12 1.52504 0.00000 0.00000 0.00090 0.00090 1.52595 A13 2.12495 0.00000 0.00000 0.00029 0.00029 2.12524 A14 2.11099 0.00000 0.00000 0.00002 0.00002 2.11102 A15 1.74432 0.00000 0.00000 -0.00001 -0.00001 1.74431 A16 1.97848 0.00000 0.00000 0.00011 0.00011 1.97859 A17 1.52631 0.00001 0.00000 -0.00091 -0.00091 1.52540 A18 1.78146 0.00000 0.00000 -0.00018 -0.00018 1.78127 A19 1.57296 0.00001 0.00000 -0.00117 -0.00117 1.57179 A20 1.56438 0.00001 0.00000 -0.00007 -0.00006 1.56432 A21 1.91804 -0.00001 0.00000 0.00007 0.00007 1.91811 A22 1.99319 0.00000 0.00000 0.00003 0.00003 1.99322 A23 2.10543 0.00000 0.00000 0.00037 0.00037 2.10580 A24 2.10994 0.00000 0.00000 0.00006 0.00006 2.11000 A25 1.91767 0.00002 0.00000 -0.00002 -0.00002 1.91764 A26 1.57165 -0.00001 0.00000 0.00113 0.00113 1.57279 A27 1.56350 0.00001 0.00000 0.00018 0.00018 1.56368 A28 2.10585 0.00000 0.00000 -0.00019 -0.00019 2.10566 A29 2.11036 -0.00001 0.00000 -0.00012 -0.00012 2.11024 A30 1.99338 0.00000 0.00000 -0.00021 -0.00021 1.99317 D1 -0.00051 0.00001 0.00000 0.00063 0.00063 0.00012 D2 2.96162 0.00001 0.00000 0.00093 0.00093 2.96255 D3 -2.96292 0.00000 0.00000 0.00071 0.00071 -2.96220 D4 -0.00079 0.00001 0.00000 0.00101 0.00101 0.00023 D5 0.01139 0.00001 0.00000 0.00090 0.00090 0.01229 D6 2.74005 -0.00001 0.00000 -0.00036 -0.00036 2.73969 D7 -1.91882 -0.00001 0.00000 0.00076 0.00076 -1.91806 D8 2.97059 0.00002 0.00000 0.00081 0.00081 2.97140 D9 -0.58393 0.00000 0.00000 -0.00044 -0.00044 -0.58438 D10 1.04038 -0.00001 0.00000 0.00068 0.00068 1.04106 D11 0.58489 0.00002 0.00000 -0.00013 -0.00013 0.58476 D12 -2.97252 0.00001 0.00000 0.00112 0.00113 -2.97139 D13 -1.04130 0.00000 0.00000 0.00090 0.00090 -1.04040 D14 -2.73937 0.00002 0.00000 0.00017 0.00017 -2.73920 D15 -0.01359 0.00001 0.00000 0.00143 0.00143 -0.01217 D16 1.91762 0.00001 0.00000 0.00120 0.00120 1.91882 D17 -0.90746 0.00001 0.00000 -0.00350 -0.00350 -0.91096 D18 1.23673 0.00000 0.00000 -0.00322 -0.00322 1.23351 D19 -3.05307 0.00001 0.00000 -0.00344 -0.00344 -3.05651 D20 -3.08649 0.00000 0.00000 -0.00337 -0.00337 -3.08986 D21 -0.94230 0.00000 0.00000 -0.00309 -0.00309 -0.94539 D22 1.05109 0.00000 0.00000 -0.00331 -0.00331 1.04778 D23 1.21837 0.00000 0.00000 -0.00343 -0.00343 1.21493 D24 -2.92063 0.00000 0.00000 -0.00315 -0.00315 -2.92378 D25 -0.92724 0.00001 0.00000 -0.00337 -0.00337 -0.93061 D26 -1.23381 0.00000 0.00000 -0.00369 -0.00369 -1.23750 D27 3.05619 0.00000 0.00000 -0.00373 -0.00373 3.05246 D28 0.91057 0.00000 0.00000 -0.00378 -0.00378 0.90679 D29 2.92355 0.00000 0.00000 -0.00382 -0.00382 2.91972 D30 0.93036 0.00000 0.00000 -0.00386 -0.00386 0.92650 D31 -1.21526 0.00000 0.00000 -0.00391 -0.00391 -1.21917 D32 0.94524 0.00000 0.00000 -0.00374 -0.00374 0.94150 D33 -1.04795 0.00000 0.00000 -0.00377 -0.00377 -1.05173 D34 3.08962 0.00000 0.00000 -0.00382 -0.00382 3.08580 D35 -0.00181 0.00001 0.00000 0.00422 0.00422 0.00241 D36 -1.78963 0.00000 0.00000 0.00290 0.00290 -1.78673 D37 1.77793 0.00003 0.00000 0.00437 0.00437 1.78231 D38 1.78770 0.00001 0.00000 0.00297 0.00297 1.79067 D39 -0.00012 0.00001 0.00000 0.00165 0.00165 0.00153 D40 -2.71574 0.00003 0.00000 0.00313 0.00313 -2.71262 D41 -1.78272 0.00000 0.00000 0.00422 0.00422 -1.77849 D42 2.71265 -0.00001 0.00000 0.00290 0.00290 2.71555 D43 -0.00297 0.00002 0.00000 0.00438 0.00438 0.00140 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.006724 0.001800 NO RMS Displacement 0.002020 0.001200 NO Predicted change in Energy=-2.456145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159171 0.863686 -0.276625 2 1 0 -1.675635 1.456718 -1.030919 3 6 0 -1.340187 -0.535666 -0.285059 4 1 0 -1.989310 -0.968751 -1.045629 5 6 0 -0.193580 1.444462 0.519715 6 1 0 0.056489 2.492046 0.416940 7 1 0 0.073906 1.030829 1.487079 8 6 0 -0.555621 -1.352508 0.503012 9 1 0 -0.193607 -1.032368 1.475067 10 1 0 -0.580368 -2.427944 0.387235 11 6 0 1.356260 -0.869795 -0.260811 12 1 0 1.122059 -1.392505 -1.180334 13 1 0 1.809760 -1.492117 0.500451 14 6 0 1.532838 0.500642 -0.254836 15 1 0 1.438377 1.073568 -1.169402 16 1 0 2.129438 0.981219 0.510370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.411037 2.153701 0.000000 4 H 2.153676 2.445712 1.089674 0.000000 5 C 1.379791 2.145018 2.425546 3.390950 0.000000 6 H 2.147189 2.483638 3.407426 4.278027 1.081911 7 H 2.158488 3.095577 2.755728 3.830116 1.085558 8 C 2.425618 3.391037 1.379793 2.144999 2.820354 9 H 2.756041 3.830395 2.158564 3.095561 2.654691 10 H 3.407426 4.278010 2.147095 2.483437 3.893929 11 C 3.054931 3.898477 2.717178 3.437815 2.892579 12 H 3.333332 3.995934 2.756509 3.142981 3.559417 13 H 3.868877 4.815465 3.384374 4.134876 3.554889 14 C 2.716467 3.436668 3.054361 3.897434 2.114532 15 H 2.754698 3.140551 3.330483 3.991920 2.377807 16 H 3.383508 4.132826 3.869360 4.815350 2.368775 6 7 8 9 10 6 H 0.000000 7 H 1.811259 0.000000 8 C 3.893930 2.654240 0.000000 9 H 3.688317 2.080502 1.085557 0.000000 10 H 4.961126 3.687931 1.081932 1.811240 0.000000 11 C 3.667524 2.883041 2.114647 2.332765 2.568719 12 H 4.333181 3.753167 2.376944 2.985269 2.535283 13 H 4.353675 3.217434 2.369499 2.274802 2.569299 14 C 2.568381 2.333206 2.893123 2.885013 3.668038 15 H 2.537356 2.986721 3.557927 3.753872 4.331170 16 H 2.566796 2.276320 3.557511 3.222067 4.356673 11 12 13 14 15 11 C 0.000000 12 H 1.083327 0.000000 13 H 1.082805 1.818761 0.000000 14 C 1.381779 2.146925 2.149007 0.000000 15 H 2.146844 2.486301 3.083678 1.083327 0.000000 16 H 2.149135 3.083482 2.493930 1.082787 1.818716 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 -1.260058 0.705933 -0.284806 2 1 0 -1.845962 1.223737 -1.043738 3 6 0 -1.260385 -0.705103 -0.285381 4 1 0 -1.846454 -1.221975 -1.044826 5 6 0 -0.379144 1.410003 0.510241 6 1 0 -0.264961 2.480396 0.401841 7 1 0 -0.063769 1.039423 1.480625 8 6 0 -0.380031 -1.410351 0.509245 9 1 0 -0.064873 -1.041079 1.480198 10 1 0 -0.266532 -2.480729 0.399765 11 6 0 1.456566 -0.691049 -0.253151 12 1 0 1.293949 -1.244559 -1.170091 13 1 0 1.983753 -1.245925 0.512781 14 6 0 1.456201 0.690729 -0.254873 15 1 0 1.291875 1.241739 -1.173014 16 1 0 1.984084 1.248002 0.508810 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993493 3.8663934 2.4558470 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 144.0486272291 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.000153 0.000017 0.003117 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860274441 A.U. after 12 cycles NFock= 11 Conv=0.78D-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 -0.000012436 0.000002257 -0.000024685 2 1 -0.000008319 0.000001684 0.000007070 3 6 -0.000007314 -0.000003464 -0.000022976 4 1 -0.000005180 -0.000000422 0.000004151 5 6 0.000073282 -0.000006638 -0.000020258 6 1 -0.000014674 0.000009444 0.000004205 7 1 0.000004319 0.000005118 0.000003946 8 6 0.000048506 -0.000015537 0.000001753 9 1 -0.000001783 0.000006004 -0.000003050 10 1 0.000001438 0.000000822 0.000004599 11 6 -0.000037303 -0.000050041 0.000013104 12 1 -0.000011838 0.000005979 -0.000000647 13 1 0.000010725 -0.000002849 -0.000008213 14 6 -0.000052239 0.000050751 0.000037538 15 1 0.000009937 0.000001839 -0.000006755 16 1 0.000002879 -0.000004948 0.000010218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073282 RMS 0.000021330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000046502 RMS 0.000010250 Search for a saddle point. Step number 5 out of a maximum of 99 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 --- -0.11756 0.00169 0.00735 0.00942 0.01063 Eigenvalues --- 0.01681 0.01858 0.02302 0.02860 0.02949 Eigenvalues --- 0.03043 0.03102 0.03453 0.04076 0.04194 Eigenvalues --- 0.04332 0.04795 0.04927 0.05221 0.06184 Eigenvalues --- 0.06394 0.06583 0.07240 0.09637 0.10767 Eigenvalues --- 0.11006 0.13130 0.13358 0.25776 0.25877 Eigenvalues --- 0.25908 0.26027 0.26603 0.27137 0.27191 Eigenvalues --- 0.27526 0.27902 0.28115 0.40336 0.51795 Eigenvalues --- 0.52347 0.63955 Eigenvectors required to have negative eigenvalues: R11 R8 R14 R2 R3 1 0.59663 0.59430 -0.18327 0.16145 -0.15750 R5 D40 D42 D11 D9 1 -0.15262 -0.14678 0.14124 -0.12860 0.12469 RFO step: Lambda0=4.052064628D-08 Lambda=-2.31358524D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00111870 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66647 0.00002 0.00000 0.00012 0.00012 2.66659 R3 2.60743 0.00003 0.00000 -0.00005 -0.00005 2.60737 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60743 0.00003 0.00000 -0.00006 -0.00006 2.60737 R6 2.04451 0.00001 0.00000 0.00002 0.00002 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99589 -0.00005 0.00000 0.00030 0.00030 3.99618 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04456 0.00000 0.00000 -0.00002 -0.00002 2.04454 R11 3.99610 -0.00004 0.00000 0.00016 0.00016 3.99626 R12 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R13 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R14 2.61118 0.00004 0.00000 -0.00005 -0.00005 2.61113 R15 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R16 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 A1 2.06552 0.00000 0.00000 -0.00006 -0.00006 2.06546 A2 2.09685 0.00000 0.00000 0.00001 0.00001 2.09685 A3 2.10674 0.00000 0.00000 0.00010 0.00010 2.10684 A4 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06546 A5 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A6 2.09681 0.00000 0.00000 0.00005 0.00005 2.09686 A7 2.11121 0.00000 0.00000 -0.00008 -0.00008 2.11113 A8 2.12511 0.00000 0.00000 0.00009 0.00009 2.12520 A9 1.74374 0.00000 0.00000 0.00029 0.00029 1.74403 A10 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97862 A11 1.78102 0.00002 0.00000 0.00024 0.00024 1.78126 A12 1.52595 0.00000 0.00000 -0.00048 -0.00048 1.52547 A13 2.12524 0.00000 0.00000 -0.00003 -0.00003 2.12520 A14 2.11102 0.00000 0.00000 0.00011 0.00011 2.11113 A15 1.74431 0.00000 0.00000 -0.00031 -0.00031 1.74401 A16 1.97859 0.00000 0.00000 0.00002 0.00002 1.97861 A17 1.52540 0.00000 0.00000 -0.00001 -0.00001 1.52538 A18 1.78127 0.00000 0.00000 0.00007 0.00007 1.78134 A19 1.57179 0.00000 0.00000 0.00033 0.00033 1.57211 A20 1.56432 0.00000 0.00000 -0.00034 -0.00034 1.56398 A21 1.91811 0.00000 0.00000 -0.00020 -0.00020 1.91791 A22 1.99322 0.00000 0.00000 0.00002 0.00002 1.99324 A23 2.10580 0.00000 0.00000 -0.00006 -0.00006 2.10574 A24 2.11000 0.00000 0.00000 0.00014 0.00014 2.11014 A25 1.91764 0.00001 0.00000 0.00025 0.00025 1.91789 A26 1.57279 0.00000 0.00000 -0.00065 -0.00065 1.57214 A27 1.56368 0.00000 0.00000 0.00030 0.00030 1.56399 A28 2.10566 0.00000 0.00000 0.00007 0.00007 2.10573 A29 2.11024 0.00000 0.00000 -0.00010 -0.00010 2.11014 A30 1.99317 0.00000 0.00000 0.00006 0.00006 1.99323 D1 0.00012 0.00000 0.00000 -0.00016 -0.00016 -0.00004 D2 2.96255 0.00001 0.00000 0.00001 0.00001 2.96256 D3 -2.96220 0.00000 0.00000 -0.00043 -0.00043 -2.96263 D4 0.00023 0.00000 0.00000 -0.00026 -0.00026 -0.00003 D5 0.01229 0.00001 0.00000 -0.00014 -0.00014 0.01214 D6 2.73969 0.00000 0.00000 -0.00024 -0.00024 2.73945 D7 -1.91806 -0.00001 0.00000 -0.00061 -0.00061 -1.91867 D8 2.97140 0.00001 0.00000 0.00013 0.00013 2.97153 D9 -0.58438 0.00000 0.00000 0.00003 0.00003 -0.58435 D10 1.04106 -0.00001 0.00000 -0.00034 -0.00034 1.04071 D11 0.58476 0.00000 0.00000 -0.00047 -0.00047 0.58430 D12 -2.97139 0.00000 0.00000 -0.00017 -0.00017 -2.97156 D13 -1.04040 0.00000 0.00000 -0.00025 -0.00025 -1.04066 D14 -2.73920 0.00000 0.00000 -0.00030 -0.00030 -2.73950 D15 -0.01217 0.00000 0.00000 0.00000 0.00000 -0.01217 D16 1.91882 0.00001 0.00000 -0.00009 -0.00009 1.91874 D17 -0.91096 0.00000 0.00000 0.00216 0.00216 -0.90880 D18 1.23351 0.00000 0.00000 0.00202 0.00202 1.23553 D19 -3.05651 0.00001 0.00000 0.00208 0.00209 -3.05443 D20 -3.08986 0.00000 0.00000 0.00205 0.00205 -3.08781 D21 -0.94539 0.00000 0.00000 0.00191 0.00191 -0.94348 D22 1.04778 0.00000 0.00000 0.00197 0.00197 1.04975 D23 1.21493 0.00000 0.00000 0.00218 0.00218 1.21712 D24 -2.92378 0.00000 0.00000 0.00204 0.00204 -2.92174 D25 -0.93061 0.00001 0.00000 0.00210 0.00210 -0.92851 D26 -1.23750 0.00000 0.00000 0.00202 0.00202 -1.23548 D27 3.05246 0.00000 0.00000 0.00201 0.00201 3.05446 D28 0.90679 0.00000 0.00000 0.00205 0.00205 0.90884 D29 2.91972 0.00000 0.00000 0.00207 0.00207 2.92180 D30 0.92650 0.00000 0.00000 0.00206 0.00206 0.92856 D31 -1.21917 0.00000 0.00000 0.00210 0.00210 -1.21706 D32 0.94150 0.00000 0.00000 0.00205 0.00205 0.94355 D33 -1.05173 0.00000 0.00000 0.00204 0.00204 -1.04969 D34 3.08580 0.00000 0.00000 0.00208 0.00208 3.08788 D35 0.00241 0.00000 0.00000 -0.00244 -0.00244 -0.00003 D36 -1.78673 0.00000 0.00000 -0.00183 -0.00183 -1.78856 D37 1.78231 0.00000 0.00000 -0.00193 -0.00193 1.78037 D38 1.79067 -0.00001 0.00000 -0.00220 -0.00220 1.78847 D39 0.00153 -0.00001 0.00000 -0.00158 -0.00158 -0.00005 D40 -2.71262 0.00000 0.00000 -0.00169 -0.00169 -2.71431 D41 -1.77849 -0.00001 0.00000 -0.00194 -0.00194 -1.78043 D42 2.71555 -0.00001 0.00000 -0.00133 -0.00133 2.71423 D43 0.00140 0.00000 0.00000 -0.00143 -0.00143 -0.00003 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.003862 0.001800 NO RMS Displacement 0.001119 0.001200 YES Predicted change in Energy=-9.541864D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159216 0.863452 -0.276986 2 1 0 -1.675865 1.456075 -1.031475 3 6 0 -1.340152 -0.535977 -0.284792 4 1 0 -1.989492 -0.969397 -1.044980 5 6 0 -0.193800 1.444764 0.519126 6 1 0 0.056002 2.492374 0.415838 7 1 0 0.073727 1.031729 1.486736 8 6 0 -0.555428 -1.352405 0.503496 9 1 0 -0.192948 -1.031624 1.475167 10 1 0 -0.580148 -2.427901 0.388386 11 6 0 1.356064 -0.869842 -0.261635 12 1 0 1.120958 -1.391159 -1.181721 13 1 0 1.809609 -1.493471 0.498518 14 6 0 1.533221 0.500483 -0.253944 15 1 0 1.439778 1.074567 -1.167894 16 1 0 2.129339 0.979847 0.512414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.411099 2.153720 0.000000 4 H 2.153720 2.445702 1.089670 0.000000 5 C 1.379763 2.144996 2.425642 3.391034 0.000000 6 H 2.147125 2.483545 3.407497 4.278071 1.081922 7 H 2.158514 3.095566 2.755915 3.830270 1.085560 8 C 2.425641 3.391028 1.379762 2.144997 2.820491 9 H 2.755908 3.830267 2.158518 3.095575 2.654527 10 H 3.407499 4.278068 2.147126 2.483551 3.894084 11 C 3.054697 3.898094 2.716906 3.437483 2.892934 12 H 3.331818 3.993938 2.755518 3.141892 3.558642 13 H 3.869162 4.815520 3.383986 4.134031 3.556304 14 C 2.716891 3.437433 3.054746 3.898179 2.114689 15 H 2.755549 3.141877 3.331925 3.994094 2.377322 16 H 3.383976 4.134001 3.869189 4.815579 2.369213 6 7 8 9 10 6 H 0.000000 7 H 1.811249 0.000000 8 C 3.894079 2.654560 0.000000 9 H 3.688186 2.080546 1.085559 0.000000 10 H 4.961305 3.688220 1.081921 1.811245 0.000000 11 C 3.667919 2.883949 2.114732 2.332829 2.568850 12 H 4.332223 3.753365 2.377336 2.985745 2.536500 13 H 4.355334 3.219704 2.369245 2.275386 2.568312 14 C 2.568738 2.332877 2.892985 2.883893 3.668017 15 H 2.536380 2.985799 3.558733 3.753346 4.332365 16 H 2.568227 2.275420 3.556325 3.219616 4.355393 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818766 0.000000 14 C 1.381750 2.146868 2.149056 0.000000 15 H 2.146867 2.486291 3.083589 1.083333 0.000000 16 H 2.149059 3.083601 2.493937 1.082797 1.818763 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 -1.260057 0.705817 -0.285089 2 1 0 -1.846085 1.223250 -1.044178 3 6 0 -1.260387 -0.705282 -0.285077 4 1 0 -1.846688 -1.222452 -1.044134 5 6 0 -0.379314 1.410315 0.509719 6 1 0 -0.265333 2.480693 0.400833 7 1 0 -0.063966 1.040285 1.480324 8 6 0 -0.379947 -1.410176 0.509713 9 1 0 -0.064352 -1.040261 1.480280 10 1 0 -0.266488 -2.480612 0.400865 11 6 0 1.456305 -0.691175 -0.254030 12 1 0 1.292549 -1.243385 -1.171555 13 1 0 1.983700 -1.247403 0.510766 14 6 0 1.456613 0.690575 -0.253994 15 1 0 1.293149 1.242905 -1.171502 16 1 0 1.984231 1.246534 0.510846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991902 3.8662287 2.4556813 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 144.0472924424 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000005 0.000021 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860180495 A.U. after 11 cycles NFock= 10 Conv=0.93D-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 -0.000007477 -0.000001586 -0.000007043 2 1 -0.000000433 -0.000000052 -0.000000014 3 6 -0.000005404 0.000002436 -0.000005744 4 1 0.000000094 -0.000000042 -0.000000164 5 6 0.000012442 0.000004504 0.000002833 6 1 -0.000002616 0.000001624 0.000001757 7 1 0.000002062 -0.000000920 -0.000001492 8 6 0.000009183 -0.000004393 0.000003650 9 1 0.000000251 -0.000000080 -0.000000045 10 1 -0.000000530 -0.000000181 0.000000020 11 6 -0.000005027 -0.000014958 0.000002728 12 1 -0.000000280 -0.000000348 -0.000000346 13 1 0.000000763 -0.000000002 0.000000273 14 6 -0.000004198 0.000015228 0.000003236 15 1 -0.000001231 0.000000062 0.000000266 16 1 0.000002402 -0.000001292 0.000000083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015228 RMS 0.000004617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014012 RMS 0.000002456 Search for a saddle point. Step number 6 out of a maximum of 99 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 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11614 0.00171 0.00729 0.00945 0.01063 Eigenvalues --- 0.01679 0.01858 0.02297 0.02829 0.02947 Eigenvalues --- 0.03043 0.03089 0.03421 0.04033 0.04194 Eigenvalues --- 0.04314 0.04795 0.04927 0.05221 0.06184 Eigenvalues --- 0.06392 0.06592 0.07250 0.09623 0.10769 Eigenvalues --- 0.11006 0.13127 0.13358 0.25776 0.25877 Eigenvalues --- 0.25908 0.26027 0.26602 0.27137 0.27191 Eigenvalues --- 0.27526 0.27902 0.28113 0.40334 0.51790 Eigenvalues --- 0.52344 0.63924 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 R3 1 0.60044 0.58842 -0.18221 0.16198 -0.15722 R5 D40 D42 D11 D9 1 -0.15123 -0.14793 0.14150 -0.12840 0.12723 RFO step: Lambda0=9.723022248D-10 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66659 0.00000 0.00000 0.00002 0.00002 2.66661 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99618 0.00000 0.00000 0.00008 0.00008 3.99626 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R11 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61113 0.00001 0.00000 0.00002 0.00002 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A4 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A5 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A8 2.12520 0.00000 0.00000 0.00001 0.00001 2.12520 A9 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A10 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A11 1.78126 0.00000 0.00000 0.00008 0.00008 1.78134 A12 1.52547 0.00000 0.00000 -0.00009 -0.00009 1.52538 A13 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78135 A19 1.57211 0.00000 0.00000 -0.00002 -0.00002 1.57209 A20 1.56398 0.00000 0.00000 0.00002 0.00002 1.56400 A21 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A25 1.91789 0.00000 0.00000 0.00000 0.00000 1.91790 A26 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A27 1.56399 0.00000 0.00000 0.00002 0.00002 1.56400 A28 2.10573 0.00000 0.00000 0.00000 0.00000 2.10574 A29 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A30 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 D1 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D2 2.96256 0.00000 0.00000 0.00004 0.00004 2.96260 D3 -2.96263 0.00000 0.00000 0.00001 0.00001 -2.96262 D4 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 D5 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 D6 2.73945 0.00000 0.00000 0.00009 0.00009 2.73954 D7 -1.91867 0.00000 0.00000 -0.00003 -0.00003 -1.91870 D8 2.97153 0.00000 0.00000 0.00007 0.00007 2.97159 D9 -0.58435 0.00000 0.00000 0.00011 0.00011 -0.58424 D10 1.04071 0.00000 0.00000 -0.00001 -0.00001 1.04070 D11 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58425 D12 -2.97156 0.00000 0.00000 -0.00004 -0.00004 -2.97160 D13 -1.04066 0.00000 0.00000 -0.00003 -0.00003 -1.04069 D14 -2.73950 0.00000 0.00000 -0.00004 -0.00004 -2.73954 D15 -0.01217 0.00000 0.00000 -0.00003 -0.00003 -0.01219 D16 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D17 -0.90880 0.00000 0.00000 -0.00002 -0.00002 -0.90882 D18 1.23553 0.00000 0.00000 -0.00004 -0.00004 1.23549 D19 -3.05443 0.00000 0.00000 -0.00002 -0.00002 -3.05445 D20 -3.08781 0.00000 0.00000 -0.00005 -0.00005 -3.08785 D21 -0.94348 0.00000 0.00000 -0.00006 -0.00006 -0.94354 D22 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D23 1.21712 0.00000 0.00000 -0.00003 -0.00003 1.21708 D24 -2.92174 0.00000 0.00000 -0.00005 -0.00005 -2.92179 D25 -0.92851 0.00000 0.00000 -0.00003 -0.00003 -0.92854 D26 -1.23548 0.00000 0.00000 0.00000 0.00000 -1.23548 D27 3.05446 0.00000 0.00000 -0.00001 -0.00001 3.05445 D28 0.90884 0.00000 0.00000 -0.00001 -0.00001 0.90883 D29 2.92180 0.00000 0.00000 0.00000 0.00000 2.92180 D30 0.92856 0.00000 0.00000 -0.00001 -0.00001 0.92855 D31 -1.21706 0.00000 0.00000 -0.00001 -0.00001 -1.21708 D32 0.94355 0.00000 0.00000 0.00000 0.00000 0.94355 D33 -1.04969 0.00000 0.00000 -0.00001 -0.00001 -1.04970 D34 3.08788 0.00000 0.00000 -0.00001 -0.00001 3.08786 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00001 D36 -1.78856 0.00000 0.00000 0.00008 0.00008 -1.78847 D37 1.78037 0.00000 0.00000 0.00004 0.00004 1.78041 D38 1.78847 0.00000 0.00000 -0.00001 -0.00001 1.78847 D39 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D40 -2.71431 0.00000 0.00000 0.00001 0.00001 -2.71430 D41 -1.78043 0.00000 0.00000 0.00001 0.00001 -1.78043 D42 2.71423 0.00000 0.00000 0.00006 0.00006 2.71429 D43 -0.00003 0.00000 0.00000 0.00002 0.00002 -0.00001 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000127 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-7.787667D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1408 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.713 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3419 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7129 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.141 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9586 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7648 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9254 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3663 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0586 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.403 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.9589 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.9242 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.398 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0634 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0754 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6095 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8879 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2042 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6499 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9018 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8871 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.0768 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.6098 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9022 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2037 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0024 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.7422 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7464 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6958 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 156.959 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9316 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 170.256 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -33.4808 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.6286 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 33.4777 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -170.2578 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.6252 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -156.9616 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -0.6971 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9355 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) -52.0704 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 70.7906 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -175.0057 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -176.9183 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -54.0574 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 60.1464 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.7356 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.4035 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -53.1998 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -70.7879 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 175.0078 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) 52.0728 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 167.4066 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 53.2023 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.7327 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 54.0615 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -60.1427 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 176.9223 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0018 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.4768 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.0078 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.4721 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0029 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -155.5183 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.0113 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 155.5137 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -0.0017 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.159216 0.863452 -0.276986 2 1 0 -1.675865 1.456075 -1.031475 3 6 0 -1.340152 -0.535977 -0.284792 4 1 0 -1.989492 -0.969397 -1.044980 5 6 0 -0.193800 1.444764 0.519126 6 1 0 0.056002 2.492374 0.415838 7 1 0 0.073727 1.031729 1.486736 8 6 0 -0.555428 -1.352405 0.503496 9 1 0 -0.192948 -1.031624 1.475167 10 1 0 -0.580148 -2.427901 0.388386 11 6 0 1.356064 -0.869842 -0.261635 12 1 0 1.120958 -1.391159 -1.181721 13 1 0 1.809609 -1.493471 0.498518 14 6 0 1.533221 0.500483 -0.253944 15 1 0 1.439778 1.074567 -1.167894 16 1 0 2.129339 0.979847 0.512414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.411099 2.153720 0.000000 4 H 2.153720 2.445702 1.089670 0.000000 5 C 1.379763 2.144996 2.425642 3.391034 0.000000 6 H 2.147125 2.483545 3.407497 4.278071 1.081922 7 H 2.158514 3.095566 2.755915 3.830270 1.085560 8 C 2.425641 3.391028 1.379762 2.144997 2.820491 9 H 2.755908 3.830267 2.158518 3.095575 2.654527 10 H 3.407499 4.278068 2.147126 2.483551 3.894084 11 C 3.054697 3.898094 2.716906 3.437483 2.892934 12 H 3.331818 3.993938 2.755518 3.141892 3.558642 13 H 3.869162 4.815520 3.383986 4.134031 3.556304 14 C 2.716891 3.437433 3.054746 3.898179 2.114689 15 H 2.755549 3.141877 3.331925 3.994094 2.377322 16 H 3.383976 4.134001 3.869189 4.815579 2.369213 6 7 8 9 10 6 H 0.000000 7 H 1.811249 0.000000 8 C 3.894079 2.654560 0.000000 9 H 3.688186 2.080546 1.085559 0.000000 10 H 4.961305 3.688220 1.081921 1.811245 0.000000 11 C 3.667919 2.883949 2.114732 2.332829 2.568850 12 H 4.332223 3.753365 2.377336 2.985745 2.536500 13 H 4.355334 3.219704 2.369245 2.275386 2.568312 14 C 2.568738 2.332877 2.892985 2.883893 3.668017 15 H 2.536380 2.985799 3.558733 3.753346 4.332365 16 H 2.568227 2.275420 3.556325 3.219616 4.355393 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818766 0.000000 14 C 1.381750 2.146868 2.149056 0.000000 15 H 2.146867 2.486291 3.083589 1.083333 0.000000 16 H 2.149059 3.083601 2.493937 1.082797 1.818763 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 -1.260057 0.705817 -0.285089 2 1 0 -1.846085 1.223250 -1.044178 3 6 0 -1.260387 -0.705282 -0.285077 4 1 0 -1.846688 -1.222452 -1.044134 5 6 0 -0.379314 1.410315 0.509719 6 1 0 -0.265333 2.480693 0.400833 7 1 0 -0.063966 1.040285 1.480324 8 6 0 -0.379947 -1.410176 0.509713 9 1 0 -0.064352 -1.040261 1.480280 10 1 0 -0.266488 -2.480612 0.400865 11 6 0 1.456305 -0.691175 -0.254030 12 1 0 1.292549 -1.243385 -1.171555 13 1 0 1.983700 -1.247403 0.510766 14 6 0 1.456613 0.690575 -0.253994 15 1 0 1.293149 1.242905 -1.171502 16 1 0 1.984231 1.246534 0.510846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991902 3.8662287 2.4556813 ********************************************************************** 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30400 0.28785 -0.26962 -0.18319 2 1PX 0.08917 0.01587 0.08316 0.14993 0.01599 3 1PY -0.06853 0.06944 0.20464 0.20391 -0.12115 4 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00872 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 -0.11910 6 3 C 1S 0.42077 -0.30404 -0.28783 -0.26961 0.18320 7 1PX 0.08920 0.01582 -0.08307 0.14984 -0.01606 8 1PY 0.06850 -0.06943 0.20468 -0.20399 -0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00870 10 4 H 1S 0.13872 -0.12363 -0.13518 -0.18305 0.11912 11 5 C 1S 0.34936 -0.08929 0.47058 0.36867 -0.04135 12 1PX -0.04149 0.11784 -0.05603 0.05849 0.16479 13 1PY -0.09845 0.03979 0.01114 0.08494 0.02304 14 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 15 6 H 1S 0.12145 -0.01627 0.22681 0.21651 0.00736 16 7 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03395 17 8 C 1S 0.34935 -0.08934 -0.47058 0.36868 0.04133 18 1PX -0.04145 0.11783 0.05602 0.05845 -0.16478 19 1PY 0.09847 -0.03984 0.01111 -0.08496 0.02311 20 1PZ -0.05785 0.03547 0.05756 0.12102 -0.05069 21 9 H 1S 0.16153 -0.00776 -0.17524 0.23629 -0.03397 22 10 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00735 23 11 C 1S 0.27704 0.50617 -0.11939 -0.12802 -0.40900 24 1PX -0.04591 0.04488 0.03284 -0.05740 -0.03689 25 1PY 0.06287 0.14401 0.08515 -0.08313 0.27845 26 1PZ 0.01256 -0.00509 -0.01093 0.06220 0.00320 27 12 H 1S 0.11892 0.19663 -0.08209 -0.05942 -0.27195 28 13 H 1S 0.11320 0.21068 -0.07934 -0.01905 -0.28971 29 14 C 1S 0.27704 0.50619 0.11932 -0.12800 0.40900 30 1PX -0.04594 0.04482 -0.03281 -0.05736 0.03702 31 1PY -0.06284 -0.14402 0.08519 0.08317 0.27843 32 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00319 33 15 H 1S 0.11892 0.19664 0.08206 -0.05941 0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01903 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01977 2 1PX -0.07041 -0.13015 -0.20766 -0.18655 -0.14024 3 1PY 0.16665 0.29726 -0.03797 -0.28607 0.05533 4 1PZ -0.11741 -0.23166 -0.13231 -0.16009 -0.07081 5 2 H 1S 0.25962 0.24392 0.13830 0.04721 0.10221 6 3 C 1S -0.28060 0.00138 0.02505 -0.01989 -0.01979 7 1PX 0.07050 -0.13030 -0.20764 -0.18642 -0.14033 8 1PY 0.16661 -0.29720 0.03806 0.28616 -0.05527 9 1PZ 0.11740 -0.23166 -0.13232 -0.16009 -0.07089 10 4 H 1S -0.25961 0.24392 0.13830 0.04720 0.10227 11 5 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 12 1PX -0.14991 -0.01539 0.08313 0.24089 0.00974 13 1PY -0.11914 0.34623 0.09870 0.04812 0.04895 14 1PZ -0.25304 -0.15537 0.15883 0.30683 0.14790 15 6 H 1S -0.18741 0.26314 0.05771 0.03527 0.03382 16 7 H 1S -0.24394 -0.14805 0.10463 0.23685 0.10534 17 8 C 1S 0.23980 0.06010 -0.00923 -0.00422 0.02877 18 1PX 0.14987 -0.01556 0.08309 0.24088 0.00975 19 1PY -0.11921 -0.34622 -0.09875 -0.04821 -0.04914 20 1PZ 0.25302 -0.15536 0.15882 0.30683 0.14785 21 9 H 1S 0.24393 -0.14805 0.10463 0.23686 0.10526 22 10 H 1S 0.18742 0.26313 0.05771 0.03526 0.03396 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02207 24 1PX -0.03181 0.00558 0.20019 -0.10987 -0.11559 25 1PY 0.09367 -0.09573 -0.04472 -0.19078 0.56140 26 1PZ 0.04972 -0.13627 0.42617 -0.22204 -0.02991 27 12 H 1S -0.12474 0.11914 -0.24208 0.19875 -0.17006 28 13 H 1S -0.07765 -0.02116 0.28216 -0.07456 -0.25521 29 14 C 1S 0.14379 0.01033 -0.00305 -0.02074 0.02208 30 1PX 0.03186 0.00562 0.20020 -0.10977 -0.11584 31 1PY 0.09365 0.09572 0.04460 0.19084 -0.56135 32 1PZ -0.04972 -0.13627 0.42618 -0.22203 -0.02992 33 15 H 1S 0.12474 0.11913 -0.24208 0.19875 -0.17006 34 16 H 1S 0.07765 -0.02118 0.28216 -0.07455 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06368 -0.02306 0.06558 0.04697 0.02027 2 1PX -0.14278 0.28450 -0.25129 -0.04250 -0.14713 3 1PY 0.00410 -0.18493 0.02555 -0.38704 -0.00533 4 1PZ -0.20137 -0.27622 -0.20660 0.19843 -0.13759 5 2 H 1S 0.12696 -0.05439 0.27266 -0.22245 0.16191 6 3 C 1S 0.06366 -0.02312 -0.06557 0.04696 -0.02029 7 1PX 0.14277 0.28474 0.25108 -0.04227 0.14719 8 1PY 0.00402 0.18481 0.02526 0.38706 -0.00543 9 1PZ 0.20131 -0.27610 0.20680 0.19847 0.13750 10 4 H 1S -0.12693 -0.05457 -0.27260 -0.22250 -0.16188 11 5 C 1S -0.05073 0.00701 -0.05269 0.00573 -0.01051 12 1PX 0.08764 0.31298 0.11367 -0.07416 0.10597 13 1PY 0.48467 0.04625 -0.01145 0.32993 -0.05695 14 1PZ -0.11763 -0.22614 0.29482 -0.03732 0.23675 15 6 H 1S 0.34736 0.08493 -0.05384 0.26968 -0.06258 16 7 H 1S -0.18667 -0.09119 0.20051 -0.15846 0.18452 17 8 C 1S 0.05074 0.00704 0.05268 0.00574 0.01051 18 1PX -0.08737 0.31287 -0.11395 -0.07435 -0.10594 19 1PY 0.48470 -0.04648 -0.01135 -0.32989 -0.05684 20 1PZ 0.11764 -0.22638 -0.29463 -0.03737 -0.23676 21 9 H 1S 0.18670 -0.09135 -0.20043 -0.15851 -0.18449 22 10 H 1S -0.34734 0.08501 0.05376 0.26969 0.06254 23 11 C 1S 0.02236 -0.01004 0.00109 0.00358 0.00033 24 1PX 0.00023 -0.30329 -0.11903 0.16848 0.15850 25 1PY -0.00342 0.03424 -0.00182 0.10862 -0.00102 26 1PZ 0.04548 0.18939 -0.26988 -0.04926 0.37581 27 12 H 1S -0.02451 -0.09159 0.19981 -0.03134 -0.27945 28 13 H 1S 0.03492 -0.02511 -0.20542 -0.00882 0.28240 29 14 C 1S -0.02236 -0.01004 -0.00108 0.00357 -0.00034 30 1PX -0.00032 -0.30320 0.11927 0.16841 -0.15854 31 1PY -0.00365 -0.03412 -0.00185 -0.10870 -0.00091 32 1PZ -0.04545 0.18967 0.26973 -0.04931 -0.37579 33 15 H 1S 0.02442 -0.09180 -0.19973 -0.03130 0.27944 34 16 H 1S -0.03502 -0.02491 0.20544 -0.00887 -0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00050 -0.00637 0.00425 -0.01678 -0.05368 2 1PX -0.20610 0.34210 -0.22893 0.34361 0.30369 3 1PY 0.03530 -0.02197 0.04741 -0.00936 -0.00296 4 1PZ 0.25371 -0.29698 0.20906 -0.29247 -0.29852 5 2 H 1S -0.05374 0.00672 0.03356 0.01099 0.00100 6 3 C 1S 0.00048 -0.00637 0.00425 0.01678 0.05368 7 1PX 0.20705 0.34152 -0.22885 -0.34368 -0.30368 8 1PY 0.03526 0.02171 -0.04730 -0.00921 -0.00281 9 1PZ -0.25453 -0.29630 0.20898 0.29255 0.29853 10 4 H 1S 0.05375 0.00658 0.03356 -0.01097 -0.00100 11 5 C 1S -0.05747 0.04455 0.08129 0.01822 -0.04926 12 1PX -0.46792 0.03583 0.47979 -0.03014 -0.34796 13 1PY 0.16016 -0.03846 -0.14483 -0.00644 0.09832 14 1PZ 0.26441 0.04215 -0.28360 0.02147 0.17989 15 6 H 1S 0.04132 -0.00877 -0.00708 0.00186 -0.02130 16 7 H 1S -0.00649 0.09705 -0.01204 0.07275 0.01734 17 8 C 1S 0.05759 0.04439 0.08130 -0.01820 0.04925 18 1PX 0.46809 0.03459 0.47984 0.03031 0.34798 19 1PY 0.16003 0.03802 0.14460 -0.00641 0.09814 20 1PZ -0.26434 0.04288 -0.28364 -0.02157 -0.17990 21 9 H 1S 0.00676 0.09704 -0.01201 -0.07276 -0.01734 22 10 H 1S -0.04134 -0.00867 -0.00709 -0.00185 0.02129 23 11 C 1S -0.02566 -0.07509 -0.04537 0.07011 -0.05848 24 1PX -0.21733 0.47762 0.21423 -0.48713 0.34849 25 1PY 0.02289 0.09987 0.04212 -0.07018 0.05624 26 1PZ 0.10870 -0.18593 -0.09089 0.19698 -0.14646 27 12 H 1S -0.07570 -0.02339 -0.04273 -0.03128 0.00195 28 13 H 1S -0.05221 -0.01002 -0.04854 -0.04307 -0.00079 29 14 C 1S 0.02545 -0.07516 -0.04535 -0.07012 0.05849 30 1PX 0.21863 0.47699 0.21403 0.48718 -0.34848 31 1PY 0.02252 -0.10013 -0.04219 -0.07040 0.05639 32 1PZ -0.10919 -0.18561 -0.09081 -0.19699 0.14646 33 15 H 1S 0.07564 -0.02361 -0.04275 0.03127 -0.00195 34 16 H 1S 0.05218 -0.01015 -0.04856 0.04305 0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14339 0.07214 0.00624 0.02409 -0.24197 2 1PX 0.05729 0.29669 0.00661 0.00117 -0.07231 3 1PY 0.56922 0.06218 -0.03702 0.01724 -0.15067 4 1PZ 0.04738 0.29520 -0.00634 0.00459 -0.06971 5 2 H 1S -0.11077 0.31075 0.01450 -0.02077 0.16608 6 3 C 1S 0.14340 0.07213 -0.00623 0.02409 -0.24200 7 1PX -0.05701 0.29667 -0.00662 0.00118 -0.07227 8 1PY 0.56924 -0.06234 -0.03703 -0.01722 0.15072 9 1PZ -0.04737 0.29518 0.00634 0.00458 -0.06972 10 4 H 1S 0.11078 0.31075 -0.01451 -0.02076 0.16609 11 5 C 1S -0.03956 -0.14401 0.02920 -0.01868 0.14534 12 1PX 0.13011 0.22021 -0.00107 0.00921 -0.10948 13 1PY 0.22589 0.08921 0.00195 0.03997 -0.40397 14 1PZ 0.02702 0.31192 0.00550 -0.01831 0.07994 15 6 H 1S -0.24692 0.04558 -0.02659 -0.02823 0.29826 16 7 H 1S 0.07518 -0.20590 -0.01952 0.03864 -0.28606 17 8 C 1S 0.03956 -0.14401 -0.02921 -0.01866 0.14537 18 1PX -0.12999 0.22018 0.00107 0.00919 -0.10930 19 1PY 0.22594 -0.08932 0.00192 -0.03997 0.40402 20 1PZ -0.02701 0.31190 -0.00552 -0.01829 0.07989 21 9 H 1S -0.07519 -0.20588 0.01956 0.03861 -0.28603 22 10 H 1S 0.24692 0.04556 0.02657 -0.02824 0.29823 23 11 C 1S 0.01088 0.00309 0.20515 -0.02499 0.01620 24 1PX -0.00023 -0.01143 -0.06808 -0.17214 -0.00049 25 1PY 0.02359 -0.00185 0.62751 0.02116 -0.01619 26 1PZ 0.00049 -0.00453 0.02592 -0.39931 -0.04770 27 12 H 1S 0.00329 -0.00746 0.16656 -0.36578 -0.06333 28 13 H 1S 0.00908 0.00538 0.16561 0.41236 0.02797 29 14 C 1S -0.01087 0.00309 -0.20516 -0.02486 0.01619 30 1PX 0.00025 -0.01143 0.06826 -0.17218 -0.00049 31 1PY 0.02359 0.00186 0.62747 -0.02145 0.01620 32 1PZ -0.00049 -0.00453 -0.02613 -0.39932 -0.04769 33 15 H 1S -0.00329 -0.00746 -0.16679 -0.36569 -0.06332 34 16 H 1S -0.00908 0.00537 -0.16536 0.41248 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35220 0.34031 -0.00623 -0.07378 0.15138 2 1PX 0.24867 -0.13159 -0.05832 0.04251 0.07858 3 1PY 0.03114 -0.05528 -0.03319 -0.00472 -0.28452 4 1PZ 0.17394 -0.15561 -0.08055 0.07035 0.10167 5 2 H 1S -0.04818 -0.39977 -0.05181 0.11420 0.11033 6 3 C 1S -0.35217 -0.34033 -0.00631 0.07381 -0.15145 7 1PX -0.24866 0.13158 -0.05829 -0.04253 -0.07869 8 1PY 0.03124 -0.05533 0.03317 -0.00471 -0.28443 9 1PZ -0.17394 0.15563 -0.08052 -0.07037 -0.10163 10 4 H 1S 0.04816 0.39980 -0.05175 -0.11424 -0.11023 11 5 C 1S -0.21334 -0.16692 0.39968 -0.00830 0.18658 12 1PX 0.23198 -0.01927 0.04589 0.01075 0.05096 13 1PY 0.03867 0.11581 0.14267 -0.01540 0.36974 14 1PZ 0.34144 -0.15116 0.14481 -0.01118 -0.00783 15 6 H 1S 0.14852 -0.00135 -0.38444 0.00015 -0.43423 16 7 H 1S -0.20148 0.31415 -0.32121 -0.00306 -0.02464 17 8 C 1S 0.21332 0.16687 0.39966 0.00835 -0.18661 18 1PX -0.23198 0.01933 0.04583 -0.01074 -0.05082 19 1PY 0.03873 0.11583 -0.14263 -0.01541 0.36977 20 1PZ -0.34145 0.15112 0.14482 0.01121 0.00775 21 9 H 1S 0.20152 -0.31409 -0.32123 0.00301 0.02472 22 10 H 1S -0.14855 0.00140 -0.38438 -0.00019 0.43425 23 11 C 1S 0.00713 0.08897 0.09918 0.47079 -0.02675 24 1PX 0.01919 0.03851 0.02248 0.13199 0.00498 25 1PY 0.00767 0.02377 -0.06793 0.03107 -0.04026 26 1PZ -0.00276 0.01453 -0.01957 0.06233 0.02916 27 12 H 1S -0.00440 -0.03594 -0.10351 -0.25301 0.01885 28 13 H 1S -0.00310 -0.07166 -0.07821 -0.40772 -0.02329 29 14 C 1S -0.00714 -0.08897 0.09923 -0.47079 0.02675 30 1PX -0.01919 -0.03850 0.02253 -0.13198 -0.00500 31 1PY 0.00767 0.02379 0.06791 0.03113 -0.04026 32 1PZ 0.00276 -0.01452 -0.01958 -0.06233 -0.02916 33 15 H 1S 0.00441 0.03595 -0.10354 0.25302 -0.01885 34 16 H 1S 0.00311 0.07166 -0.07824 0.40772 0.02329 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29823 0.01270 0.01753 0.06275 2 1PX 0.06801 0.01019 -0.03856 -0.19796 3 1PY -0.24344 -0.02368 0.01501 0.05210 4 1PZ 0.12822 0.01391 -0.02870 -0.26130 5 2 H 1S 0.39640 0.01078 -0.05136 -0.28375 6 3 C 1S -0.29818 -0.01261 0.01758 -0.06276 7 1PX 0.06813 -0.01040 -0.03849 0.19800 8 1PY 0.24347 -0.02375 -0.01488 0.05202 9 1PZ 0.12821 -0.01406 -0.02859 0.26130 10 4 H 1S 0.39639 -0.01105 -0.05125 0.28377 11 5 C 1S 0.09238 -0.00088 0.10176 0.31166 12 1PX -0.12659 0.00477 0.04617 0.02342 13 1PY 0.14320 0.02436 -0.01133 -0.08962 14 1PZ -0.22874 -0.01027 0.05694 0.17358 15 6 H 1S -0.19912 -0.02456 -0.06164 -0.10419 16 7 H 1S 0.17201 0.01561 -0.12841 -0.38434 17 8 C 1S 0.09242 0.00142 0.10170 -0.31169 18 1PX -0.12666 -0.00452 0.04620 -0.02349 19 1PY -0.14323 0.02441 0.01119 -0.08962 20 1PZ -0.22873 0.01056 0.05686 -0.17360 21 9 H 1S 0.17201 -0.01628 -0.12828 0.38438 22 10 H 1S -0.19921 0.02422 -0.06172 0.10420 23 11 C 1S -0.04503 0.10667 -0.35949 0.06480 24 1PX -0.00376 -0.16413 -0.05179 -0.01036 25 1PY 0.03319 0.00602 0.27294 -0.01620 26 1PZ 0.00746 -0.45105 0.04866 0.00114 27 12 H 1S 0.04559 -0.42537 0.37534 -0.05670 28 13 H 1S 0.04079 0.27192 0.33072 -0.05597 29 14 C 1S -0.04506 -0.10852 -0.35893 -0.06475 30 1PX -0.00378 0.16384 -0.05276 0.01036 31 1PY -0.03318 0.00452 -0.27294 -0.01617 32 1PZ 0.00746 0.45129 0.04632 -0.00115 33 15 H 1S 0.04560 0.42728 0.37314 0.05665 34 16 H 1S 0.04081 -0.27020 0.33211 0.05593 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX -0.05277 1.00955 3 1PY 0.02900 -0.02693 0.99310 4 1PZ -0.03461 0.00522 -0.02304 1.05071 5 2 H 1S 0.56720 -0.42540 0.38016 -0.56414 0.86250 6 3 C 1S 0.28490 -0.01670 -0.48756 0.03089 -0.01954 7 1PX -0.01647 0.36982 0.01335 -0.24244 0.00766 8 1PY 0.48757 -0.01383 -0.64804 0.01659 -0.01995 9 1PZ 0.03088 -0.24246 -0.01646 0.31148 -0.01000 10 4 H 1S -0.01954 0.00766 0.01994 -0.01000 -0.01510 11 5 C 1S 0.29853 0.36415 0.23875 0.25176 -0.01270 12 1PX -0.33407 0.19627 -0.30669 -0.62766 0.01419 13 1PY -0.25603 -0.34421 -0.06635 -0.12756 0.00701 14 1PZ -0.27037 -0.51660 -0.18065 0.07679 0.02011 15 6 H 1S -0.01343 -0.01603 -0.00251 -0.00266 -0.01991 16 7 H 1S 0.00167 -0.02994 -0.00606 0.00069 0.07758 17 8 C 1S -0.00276 0.00709 0.00748 -0.01580 0.03982 18 1PX 0.00241 0.00220 -0.02565 0.02080 -0.05911 19 1PY -0.01311 0.01876 0.01552 -0.00114 0.02669 20 1PZ -0.00890 0.01477 -0.00069 -0.01488 -0.02001 21 9 H 1S -0.01653 0.03883 0.01707 -0.03440 0.00759 22 10 H 1S 0.04892 -0.00310 -0.06705 0.00972 -0.01274 23 11 C 1S -0.00625 -0.03934 0.00580 0.02948 0.00346 24 1PX 0.01330 0.21619 -0.02327 -0.17255 -0.00330 25 1PY 0.00012 0.02927 -0.00579 -0.02459 -0.00007 26 1PZ -0.00548 -0.08628 0.01111 0.06740 0.00161 27 12 H 1S 0.00161 0.00247 0.00098 -0.00104 0.00308 28 13 H 1S 0.00204 0.00865 -0.00212 -0.00719 0.00247 29 14 C 1S -0.00181 -0.02101 0.00430 0.02367 0.00421 30 1PX 0.00221 -0.00770 -0.00048 0.01323 -0.02531 31 1PY -0.00068 -0.02388 0.00599 0.02095 0.00143 32 1PZ 0.00571 -0.00273 0.00784 0.00325 0.00861 33 15 H 1S 0.00072 -0.02824 0.00430 0.02078 0.00670 34 16 H 1S 0.00802 -0.03161 0.00796 0.03353 0.00015 6 7 8 9 10 6 3 C 1S 1.10056 7 1PX -0.05279 1.00957 8 1PY -0.02898 0.02692 0.99307 9 1PZ -0.03461 0.00524 0.02304 1.05070 10 4 H 1S 0.56720 -0.42560 -0.37997 -0.56412 0.86250 11 5 C 1S -0.00276 0.00709 -0.00748 -0.01580 0.03982 12 1PX 0.00242 0.00221 0.02566 0.02080 -0.05912 13 1PY 0.01311 -0.01875 0.01552 0.00113 -0.02666 14 1PZ -0.00890 0.01477 0.00069 -0.01488 -0.02001 15 6 H 1S 0.04892 -0.00307 0.06705 0.00971 -0.01274 16 7 H 1S -0.01653 0.03882 -0.01709 -0.03440 0.00759 17 8 C 1S 0.29853 0.36404 -0.23892 0.25176 -0.01270 18 1PX -0.33395 0.19653 0.30656 -0.62761 0.01419 19 1PY 0.25618 0.34407 -0.06666 0.12786 -0.00702 20 1PZ -0.27036 -0.51654 0.18088 0.07684 0.02011 21 9 H 1S 0.00167 -0.02993 0.00607 0.00069 0.07758 22 10 H 1S -0.01343 -0.01603 0.00252 -0.00266 -0.01991 23 11 C 1S -0.00181 -0.02101 -0.00428 0.02367 0.00421 24 1PX 0.00221 -0.00769 0.00049 0.01322 -0.02531 25 1PY 0.00068 0.02388 0.00598 -0.02096 -0.00142 26 1PZ 0.00571 -0.00273 -0.00784 0.00324 0.00861 27 12 H 1S 0.00072 -0.02823 -0.00428 0.02078 0.00670 28 13 H 1S 0.00801 -0.03161 -0.00794 0.03353 0.00015 29 14 C 1S -0.00625 -0.03934 -0.00578 0.02948 0.00346 30 1PX 0.01330 0.21617 0.02316 -0.17254 -0.00330 31 1PY -0.00013 -0.02937 -0.00578 0.02466 0.00007 32 1PZ -0.00548 -0.08627 -0.01107 0.06739 0.00161 33 15 H 1S 0.00161 0.00247 -0.00098 -0.00104 0.00308 34 16 H 1S 0.00203 0.00865 0.00212 -0.00719 0.00247 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.03119 0.98518 13 1PY 0.03048 -0.00290 1.08813 14 1PZ 0.03545 0.02437 -0.04794 1.07115 15 6 H 1S 0.55286 0.07301 0.80671 -0.10565 0.86534 16 7 H 1S 0.55216 0.24664 -0.30654 0.70775 -0.00635 17 8 C 1S -0.03375 -0.04138 0.02947 0.01850 0.01343 18 1PX -0.04139 -0.22931 0.07232 0.12794 0.01322 19 1PY -0.02945 -0.07219 0.02697 0.04455 0.00995 20 1PZ 0.01850 0.12794 -0.04462 -0.11507 -0.00218 21 9 H 1S 0.00452 0.00086 -0.01641 0.00242 0.00060 22 10 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.00219 23 11 C 1S -0.00427 0.00869 0.00408 -0.01254 0.00903 24 1PX 0.03245 0.00865 -0.00737 0.01817 0.00545 25 1PY 0.00091 -0.02250 0.01019 0.01455 0.01366 26 1PZ -0.01398 -0.00303 0.00281 -0.00979 -0.00214 27 12 H 1S 0.00882 0.03340 -0.01342 -0.01841 -0.00233 28 13 H 1S 0.00897 0.03440 -0.01419 -0.02080 -0.00197 29 14 C 1S 0.01374 0.10900 -0.04829 -0.06670 -0.00498 30 1PX -0.13454 -0.39978 0.14919 0.22196 0.00256 31 1PY 0.01946 0.08589 -0.01739 -0.04996 0.00106 32 1PZ 0.04804 0.17380 -0.05802 -0.09425 -0.00025 33 15 H 1S 0.00666 0.01388 -0.00272 -0.01079 0.00619 34 16 H 1S -0.00043 0.02490 -0.00040 -0.01252 0.00681 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00452 1.12397 18 1PX 0.00087 0.03118 0.98519 19 1PY 0.01640 -0.03050 0.00295 1.08813 20 1PZ 0.00242 0.03544 0.02439 0.04793 1.07116 21 9 H 1S 0.04883 0.55216 0.24683 0.30645 0.70773 22 10 H 1S 0.00060 0.55287 0.07262 -0.80675 -0.10563 23 11 C 1S -0.00851 0.01373 0.10901 0.04824 -0.06670 24 1PX 0.05383 -0.13454 -0.39986 -0.14901 0.22200 25 1PY 0.00733 -0.01940 -0.08572 -0.01729 0.04987 26 1PZ -0.01924 0.04804 0.17382 0.05794 -0.09427 27 12 H 1S 0.00253 0.00666 0.01389 0.00271 -0.01079 28 13 H 1S 0.00585 -0.00044 0.02490 0.00039 -0.01253 29 14 C 1S 0.00531 -0.00427 0.00869 -0.00408 -0.01255 30 1PX -0.02223 0.03245 0.00867 0.00738 0.01816 31 1PY -0.00135 -0.00092 0.02250 0.01017 -0.01456 32 1PZ 0.01234 -0.01398 -0.00303 -0.00281 -0.00979 33 15 H 1S 0.00105 0.00882 0.03341 0.01341 -0.01842 34 16 H 1S 0.00609 0.00897 0.03440 0.01417 -0.02080 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S -0.00634 0.86534 23 11 C 1S 0.00531 -0.00498 1.11900 24 1PX -0.02224 0.00256 0.01110 1.02284 25 1PY 0.00136 -0.00106 -0.05838 -0.00965 1.02276 26 1PZ 0.01235 -0.00025 -0.00607 0.03902 0.00814 27 12 H 1S 0.00105 0.00619 0.55444 -0.14440 -0.39647 28 13 H 1S 0.00609 0.00681 0.55473 0.38375 -0.39869 29 14 C 1S -0.00851 0.00903 0.30558 -0.07387 0.49434 30 1PX 0.05383 0.00543 -0.07408 0.66166 0.05150 31 1PY -0.00735 -0.01367 -0.49431 -0.05207 -0.64642 32 1PZ -0.01924 -0.00214 0.03026 -0.22468 -0.02006 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01684 -0.01203 34 16 H 1S 0.00585 -0.00197 -0.00971 0.01901 -0.01501 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69513 0.85614 28 13 H 1S 0.59517 -0.01059 0.86255 29 14 C 1S 0.03029 -0.00745 -0.00971 1.11900 30 1PX -0.22468 0.01684 0.01902 0.01113 1.02285 31 1PY 0.02012 0.01202 0.01500 0.05837 0.00965 32 1PZ 0.19349 0.00265 -0.01896 -0.00607 0.03901 33 15 H 1S 0.00265 -0.02617 0.07692 0.55444 -0.14420 34 16 H 1S -0.01896 0.07692 -0.02606 0.55473 0.38391 31 32 33 34 31 1PY 1.02275 32 1PZ -0.00816 1.11572 33 15 H 1S 0.39657 -0.69512 0.85614 34 16 H 1S 0.39849 0.59520 -0.01059 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10056 2 1PX 0.00000 1.00955 3 1PY 0.00000 0.00000 0.99310 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 6 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 3 C 1S 1.10056 7 1PX 0.00000 1.00957 8 1PY 0.00000 0.00000 0.99307 9 1PZ 0.00000 0.00000 0.00000 1.05070 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 C 1S 1.12397 12 1PX 0.00000 0.98518 13 1PY 0.00000 0.00000 1.08813 14 1PZ 0.00000 0.00000 0.00000 1.07115 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00957 8 1PY 0.99307 9 1PZ 1.05070 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98518 13 1PY 1.08813 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153914 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153899 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850797 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153914 2 H 0.137504 3 C -0.153899 4 H 0.137503 5 C -0.268431 6 H 0.134658 7 H 0.149203 8 C -0.268446 9 H 0.149206 10 H 0.134659 11 C -0.280323 12 H 0.143856 13 H 0.137449 14 C -0.280328 15 H 0.143855 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016410 3 C -0.016396 5 C 0.015430 8 C 0.015419 11 C 0.000981 14 C 0.000976 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440472924424D+02 E-N=-2.461445323552D+02 KE=-2.102708864002D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075209 2 O -0.952671 -0.971436 3 O -0.926218 -0.941262 4 O -0.805963 -0.818324 5 O -0.751844 -0.777569 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588256 -0.586489 9 O -0.530475 -0.499585 10 O -0.512345 -0.489807 11 O -0.501745 -0.505152 12 O -0.462294 -0.453825 13 O -0.461048 -0.480587 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354729 18 V 0.017323 -0.260069 19 V 0.030666 -0.254563 20 V 0.098263 -0.218326 21 V 0.184948 -0.168039 22 V 0.193658 -0.188135 23 V 0.209699 -0.151705 24 V 0.210097 -0.237066 25 V 0.216293 -0.211595 26 V 0.218229 -0.178887 27 V 0.224918 -0.243711 28 V 0.229013 -0.244548 29 V 0.234957 -0.245857 30 V 0.238253 -0.189012 31 V 0.239729 -0.207081 32 V 0.244454 -0.201746 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102708864002D+01 1|1| IMPERIAL COLLEGE-CHWS-274|FTS|RPM6|ZDO|C6H10|AR3015|14-Nov-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-1.1592157412,0. 8634523106,-0.2769863582|H,-1.6758651617,1.4560747566,-1.0314750621|C, -1.3401516036,-0.5359768282,-0.2847922367|H,-1.9894924854,-0.969396770 4,-1.0449798128|C,-0.193800411,1.4447642617,0.5191255872|H,0.056001735 5,2.4923741134,0.4158383686|H,0.073726868,1.0317288067,1.4867364778|C, -0.5554276444,-1.3524046047,0.5034955248|H,-0.1929483442,-1.0316237055 ,1.4751672441|H,-0.5801481884,-2.4279010331,0.3883860485|C,1.356063686 6,-0.8698420284,-0.2616348476|H,1.1209583803,-1.3911591982,-1.18172099 29|H,1.8096091717,-1.4934709475,0.4985182674|C,1.5332213549,0.50048270 32,-0.2539437103|H,1.4397776849,1.0745667565,-1.1678941273|H,2.1293386 979,0.9798474072,0.5124136296||Version=EM64W-G09RevD.01|State=1-A|HF=0 .1128602|RMSD=9.323e-009|RMSF=4.617e-006|Dipole=0.2075939,-0.0271412,0 .0575231|PG=C01 [X(C6H10)]||@ EDUCATION WITHOUT COMMON SENSE IS A LOAD OF BOOKS ON THE BACK OF AN ASS. Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:23:07 2017. 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1592157412,0.8634523106,-0.2769863582 H,0,-1.6758651617,1.4560747566,-1.0314750621 C,0,-1.3401516036,-0.5359768282,-0.2847922367 H,0,-1.9894924854,-0.9693967704,-1.0449798128 C,0,-0.193800411,1.4447642617,0.5191255872 H,0,0.0560017355,2.4923741134,0.4158383686 H,0,0.073726868,1.0317288067,1.4867364778 C,0,-0.5554276444,-1.3524046047,0.5034955248 H,0,-0.1929483442,-1.0316237055,1.4751672441 H,0,-0.5801481884,-2.4279010331,0.3883860485 C,0,1.3560636866,-0.8698420284,-0.2616348476 H,0,1.1209583803,-1.3911591982,-1.1817209929 H,0,1.8096091717,-1.4934709475,0.4985182674 C,0,1.5332213549,0.5004827032,-0.2539437103 H,0,1.4397776849,1.0745667565,-1.1678941273 H,0,2.1293386979,0.9798474072,0.5124136296 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(3,8) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1147 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1147 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3419 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.1408 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.713 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 118.3419 calculate D2E/DX2 analytically ! ! A5 A(1,3,8) 120.7129 calculate D2E/DX2 analytically ! ! A6 A(4,3,8) 120.141 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9586 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7648 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9254 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3663 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0586 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.403 calculate D2E/DX2 analytically ! ! A13 A(3,8,9) 121.7652 calculate D2E/DX2 analytically ! ! A14 A(3,8,10) 120.9589 calculate D2E/DX2 analytically ! ! A15 A(3,8,11) 99.9242 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3661 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 87.398 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 102.0634 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0754 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.6095 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8879 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2042 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6499 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9018 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.8871 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 90.0768 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 89.6098 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6497 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9022 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2037 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -0.0024 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,8) 169.7422 calculate D2E/DX2 analytically ! ! D3 D(5,1,3,4) -169.7464 calculate D2E/DX2 analytically ! ! D4 D(5,1,3,8) -0.0018 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) 0.6958 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 156.959 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -109.9316 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) 170.256 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -33.4808 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 59.6286 calculate D2E/DX2 analytically ! ! D11 D(1,3,8,9) 33.4777 calculate D2E/DX2 analytically ! ! D12 D(1,3,8,10) -170.2578 calculate D2E/DX2 analytically ! ! D13 D(1,3,8,11) -59.6252 calculate D2E/DX2 analytically ! ! D14 D(4,3,8,9) -156.9616 calculate D2E/DX2 analytically ! ! D15 D(4,3,8,10) -0.6971 calculate D2E/DX2 analytically ! ! D16 D(4,3,8,11) 109.9355 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) -52.0704 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 70.7906 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -175.0057 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) -176.9183 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -54.0574 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 60.1464 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) 69.7356 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) -167.4035 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) -53.1998 calculate D2E/DX2 analytically ! ! D26 D(3,8,11,12) -70.7879 calculate D2E/DX2 analytically ! ! D27 D(3,8,11,13) 175.0078 calculate D2E/DX2 analytically ! ! D28 D(3,8,11,14) 52.0728 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) 167.4066 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 53.2023 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -69.7327 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) 54.0615 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -60.1427 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 176.9223 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0018 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.4768 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.0078 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) 102.4721 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -0.0029 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -155.5183 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) -102.0113 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 155.5137 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -0.0017 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 -1.159216 0.863452 -0.276986 2 1 0 -1.675865 1.456075 -1.031475 3 6 0 -1.340152 -0.535977 -0.284792 4 1 0 -1.989492 -0.969397 -1.044980 5 6 0 -0.193800 1.444764 0.519126 6 1 0 0.056002 2.492374 0.415838 7 1 0 0.073727 1.031729 1.486736 8 6 0 -0.555428 -1.352405 0.503496 9 1 0 -0.192948 -1.031624 1.475167 10 1 0 -0.580148 -2.427901 0.388386 11 6 0 1.356064 -0.869842 -0.261635 12 1 0 1.120958 -1.391159 -1.181721 13 1 0 1.809609 -1.493471 0.498518 14 6 0 1.533221 0.500483 -0.253944 15 1 0 1.439778 1.074567 -1.167894 16 1 0 2.129339 0.979847 0.512414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089670 0.000000 3 C 1.411099 2.153720 0.000000 4 H 2.153720 2.445702 1.089670 0.000000 5 C 1.379763 2.144996 2.425642 3.391034 0.000000 6 H 2.147125 2.483545 3.407497 4.278071 1.081922 7 H 2.158514 3.095566 2.755915 3.830270 1.085560 8 C 2.425641 3.391028 1.379762 2.144997 2.820491 9 H 2.755908 3.830267 2.158518 3.095575 2.654527 10 H 3.407499 4.278068 2.147126 2.483551 3.894084 11 C 3.054697 3.898094 2.716906 3.437483 2.892934 12 H 3.331818 3.993938 2.755518 3.141892 3.558642 13 H 3.869162 4.815520 3.383986 4.134031 3.556304 14 C 2.716891 3.437433 3.054746 3.898179 2.114689 15 H 2.755549 3.141877 3.331925 3.994094 2.377322 16 H 3.383976 4.134001 3.869189 4.815579 2.369213 6 7 8 9 10 6 H 0.000000 7 H 1.811249 0.000000 8 C 3.894079 2.654560 0.000000 9 H 3.688186 2.080546 1.085559 0.000000 10 H 4.961305 3.688220 1.081921 1.811245 0.000000 11 C 3.667919 2.883949 2.114732 2.332829 2.568850 12 H 4.332223 3.753365 2.377336 2.985745 2.536500 13 H 4.355334 3.219704 2.369245 2.275386 2.568312 14 C 2.568738 2.332877 2.892985 2.883893 3.668017 15 H 2.536380 2.985799 3.558733 3.753346 4.332365 16 H 2.568227 2.275420 3.556325 3.219616 4.355393 11 12 13 14 15 11 C 0.000000 12 H 1.083330 0.000000 13 H 1.082797 1.818766 0.000000 14 C 1.381750 2.146868 2.149056 0.000000 15 H 2.146867 2.486291 3.083589 1.083333 0.000000 16 H 2.149059 3.083601 2.493937 1.082797 1.818763 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 -1.260057 0.705817 -0.285089 2 1 0 -1.846085 1.223250 -1.044178 3 6 0 -1.260387 -0.705282 -0.285077 4 1 0 -1.846688 -1.222452 -1.044134 5 6 0 -0.379314 1.410315 0.509719 6 1 0 -0.265333 2.480693 0.400833 7 1 0 -0.063966 1.040285 1.480324 8 6 0 -0.379947 -1.410176 0.509713 9 1 0 -0.064352 -1.040261 1.480280 10 1 0 -0.266488 -2.480612 0.400865 11 6 0 1.456305 -0.691175 -0.254030 12 1 0 1.292549 -1.243385 -1.171555 13 1 0 1.983700 -1.247403 0.510766 14 6 0 1.456613 0.690575 -0.253994 15 1 0 1.293149 1.242905 -1.171502 16 1 0 1.984231 1.246534 0.510846 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991902 3.8662287 2.4556813 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.381162594190 1.333801490283 -0.538739424575 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 H2 Shell 2 S 6 bf 5 - 5 -3.488595149190 2.311606629714 -1.973209881167 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 C3 Shell 3 SP 6 bf 6 - 9 -2.381786045443 -1.332789256858 -0.538718196940 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 H4 Shell 4 S 6 bf 10 - 10 -3.489735347672 -2.310099567133 -1.973127317885 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 C5 Shell 5 SP 6 bf 11 - 14 -0.716798651458 2.665108956125 0.963228765000 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 H6 Shell 6 S 6 bf 15 - 15 -0.501407406207 4.687829522376 0.757465131971 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 H7 Shell 7 S 6 bf 16 - 16 -0.120878240338 1.965854032377 2.797406229153 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 C8 Shell 8 SP 6 bf 17 - 20 -0.717995800619 -2.664847377767 0.963218904345 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 H9 Shell 9 S 6 bf 21 - 21 -0.121607764787 -1.965808703314 2.797324461141 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 22 - 22 -0.503589339775 -4.687678043896 0.757525601564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.752018091516 -1.306131149031 -0.480047556258 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 2.442563746189 -2.349657855522 -2.213918429542 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 28 - 28 3.748649821494 -2.357250778985 0.965208541984 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.752599808349 1.304998416708 -0.479978455771 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.443697685996 2.348750504902 -2.213817260528 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 3.749653145367 2.355607782718 0.965358708502 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 144.0472924424 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: "\\icnas2.cc.ic.ac.uk\ar3015\Transition Structures Comp\Exercise 1\TS_6.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=895192. 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) = 0.112860180497 A.U. after 2 cycles NFock= 1 Conv=0.21D-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=3.92D+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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-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=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.47D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=3.97D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.74D-09 Max=2.64D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 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 -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.42077 -0.30400 0.28785 -0.26962 -0.18319 2 1PX 0.08917 0.01587 0.08316 0.14993 0.01599 3 1PY -0.06853 0.06944 0.20464 0.20391 -0.12115 4 1PZ 0.05900 -0.01162 0.06470 0.17738 -0.00872 5 2 H 1S 0.13872 -0.12362 0.13519 -0.18306 -0.11910 6 3 C 1S 0.42077 -0.30404 -0.28783 -0.26961 0.18320 7 1PX 0.08920 0.01582 -0.08307 0.14984 -0.01606 8 1PY 0.06850 -0.06943 0.20468 -0.20399 -0.12114 9 1PZ 0.05900 -0.01162 -0.06470 0.17738 0.00870 10 4 H 1S 0.13872 -0.12363 -0.13518 -0.18305 0.11912 11 5 C 1S 0.34936 -0.08929 0.47058 0.36867 -0.04135 12 1PX -0.04149 0.11784 -0.05603 0.05849 0.16479 13 1PY -0.09845 0.03979 0.01114 0.08494 0.02304 14 1PZ -0.05785 0.03547 -0.05757 0.12103 0.05068 15 6 H 1S 0.12145 -0.01627 0.22681 0.21651 0.00736 16 7 H 1S 0.16153 -0.00775 0.17524 0.23629 0.03395 17 8 C 1S 0.34935 -0.08934 -0.47058 0.36868 0.04133 18 1PX -0.04145 0.11783 0.05602 0.05845 -0.16478 19 1PY 0.09847 -0.03984 0.01111 -0.08496 0.02311 20 1PZ -0.05785 0.03547 0.05756 0.12102 -0.05069 21 9 H 1S 0.16153 -0.00776 -0.17524 0.23629 -0.03397 22 10 H 1S 0.12145 -0.01630 -0.22680 0.21652 -0.00735 23 11 C 1S 0.27704 0.50617 -0.11939 -0.12802 -0.40900 24 1PX -0.04591 0.04488 0.03284 -0.05740 -0.03689 25 1PY 0.06287 0.14401 0.08515 -0.08313 0.27845 26 1PZ 0.01256 -0.00509 -0.01093 0.06220 0.00320 27 12 H 1S 0.11892 0.19663 -0.08209 -0.05942 -0.27195 28 13 H 1S 0.11320 0.21068 -0.07934 -0.01905 -0.28971 29 14 C 1S 0.27704 0.50619 0.11932 -0.12800 0.40900 30 1PX -0.04594 0.04482 -0.03281 -0.05736 0.03702 31 1PY -0.06284 -0.14402 0.08519 0.08317 0.27843 32 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00319 33 15 H 1S 0.11892 0.19664 0.08206 -0.05941 0.27196 34 16 H 1S 0.11321 0.21069 0.07932 -0.01903 0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58826 -0.53047 -0.51234 1 1 C 1S 0.28060 0.00137 0.02506 -0.01989 -0.01977 2 1PX -0.07041 -0.13015 -0.20766 -0.18655 -0.14024 3 1PY 0.16665 0.29726 -0.03797 -0.28607 0.05533 4 1PZ -0.11741 -0.23166 -0.13231 -0.16009 -0.07081 5 2 H 1S 0.25962 0.24392 0.13830 0.04721 0.10221 6 3 C 1S -0.28060 0.00138 0.02505 -0.01989 -0.01979 7 1PX 0.07050 -0.13030 -0.20764 -0.18642 -0.14033 8 1PY 0.16661 -0.29720 0.03806 0.28616 -0.05527 9 1PZ 0.11740 -0.23166 -0.13232 -0.16009 -0.07089 10 4 H 1S -0.25961 0.24392 0.13830 0.04720 0.10227 11 5 C 1S -0.23980 0.06010 -0.00923 -0.00422 0.02879 12 1PX -0.14991 -0.01539 0.08313 0.24089 0.00974 13 1PY -0.11914 0.34623 0.09870 0.04812 0.04895 14 1PZ -0.25304 -0.15537 0.15883 0.30683 0.14790 15 6 H 1S -0.18741 0.26314 0.05771 0.03527 0.03382 16 7 H 1S -0.24394 -0.14805 0.10463 0.23685 0.10534 17 8 C 1S 0.23980 0.06010 -0.00923 -0.00422 0.02877 18 1PX 0.14987 -0.01556 0.08309 0.24088 0.00975 19 1PY -0.11921 -0.34622 -0.09875 -0.04821 -0.04914 20 1PZ 0.25302 -0.15536 0.15882 0.30683 0.14785 21 9 H 1S 0.24393 -0.14805 0.10463 0.23686 0.10526 22 10 H 1S 0.18742 0.26313 0.05771 0.03526 0.03396 23 11 C 1S -0.14379 0.01035 -0.00305 -0.02074 0.02207 24 1PX -0.03181 0.00558 0.20019 -0.10987 -0.11559 25 1PY 0.09367 -0.09573 -0.04472 -0.19078 0.56140 26 1PZ 0.04972 -0.13627 0.42617 -0.22204 -0.02991 27 12 H 1S -0.12474 0.11914 -0.24208 0.19875 -0.17006 28 13 H 1S -0.07765 -0.02116 0.28216 -0.07456 -0.25521 29 14 C 1S 0.14379 0.01033 -0.00305 -0.02074 0.02208 30 1PX 0.03186 0.00562 0.20020 -0.10977 -0.11584 31 1PY 0.09365 0.09572 0.04460 0.19084 -0.56135 32 1PZ -0.04972 -0.13627 0.42618 -0.22203 -0.02992 33 15 H 1S 0.12474 0.11913 -0.24208 0.19875 -0.17006 34 16 H 1S 0.07765 -0.02118 0.28216 -0.07455 -0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S -0.06368 -0.02306 0.06558 0.04697 0.02027 2 1PX -0.14278 0.28450 -0.25129 -0.04250 -0.14713 3 1PY 0.00410 -0.18493 0.02555 -0.38704 -0.00533 4 1PZ -0.20137 -0.27622 -0.20660 0.19843 -0.13759 5 2 H 1S 0.12696 -0.05439 0.27266 -0.22245 0.16191 6 3 C 1S 0.06366 -0.02312 -0.06557 0.04696 -0.02029 7 1PX 0.14277 0.28474 0.25108 -0.04227 0.14719 8 1PY 0.00402 0.18481 0.02526 0.38706 -0.00543 9 1PZ 0.20131 -0.27610 0.20680 0.19847 0.13750 10 4 H 1S -0.12693 -0.05457 -0.27260 -0.22250 -0.16188 11 5 C 1S -0.05073 0.00701 -0.05269 0.00573 -0.01051 12 1PX 0.08764 0.31298 0.11367 -0.07416 0.10597 13 1PY 0.48467 0.04625 -0.01145 0.32993 -0.05695 14 1PZ -0.11763 -0.22614 0.29482 -0.03732 0.23675 15 6 H 1S 0.34736 0.08493 -0.05384 0.26968 -0.06258 16 7 H 1S -0.18667 -0.09119 0.20051 -0.15846 0.18452 17 8 C 1S 0.05074 0.00704 0.05268 0.00574 0.01051 18 1PX -0.08737 0.31287 -0.11395 -0.07435 -0.10594 19 1PY 0.48470 -0.04648 -0.01135 -0.32989 -0.05684 20 1PZ 0.11764 -0.22638 -0.29463 -0.03737 -0.23676 21 9 H 1S 0.18670 -0.09135 -0.20043 -0.15851 -0.18449 22 10 H 1S -0.34734 0.08501 0.05376 0.26969 0.06254 23 11 C 1S 0.02236 -0.01004 0.00109 0.00358 0.00033 24 1PX 0.00023 -0.30329 -0.11903 0.16848 0.15850 25 1PY -0.00342 0.03424 -0.00182 0.10862 -0.00102 26 1PZ 0.04548 0.18939 -0.26988 -0.04926 0.37581 27 12 H 1S -0.02451 -0.09159 0.19981 -0.03134 -0.27945 28 13 H 1S 0.03492 -0.02511 -0.20542 -0.00882 0.28240 29 14 C 1S -0.02236 -0.01004 -0.00108 0.00357 -0.00034 30 1PX -0.00032 -0.30320 0.11927 0.16841 -0.15854 31 1PY -0.00365 -0.03412 -0.00185 -0.10870 -0.00091 32 1PZ -0.04545 0.18967 0.26973 -0.04931 -0.37579 33 15 H 1S 0.02442 -0.09180 -0.19973 -0.03130 0.27944 34 16 H 1S -0.03502 -0.02491 0.20544 -0.00887 -0.28240 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.00050 -0.00637 0.00425 -0.01678 -0.05368 2 1PX -0.20610 0.34210 -0.22893 0.34361 0.30369 3 1PY 0.03530 -0.02197 0.04741 -0.00936 -0.00296 4 1PZ 0.25371 -0.29698 0.20906 -0.29247 -0.29852 5 2 H 1S -0.05374 0.00672 0.03356 0.01099 0.00100 6 3 C 1S 0.00048 -0.00637 0.00425 0.01678 0.05368 7 1PX 0.20705 0.34152 -0.22885 -0.34368 -0.30368 8 1PY 0.03526 0.02171 -0.04730 -0.00921 -0.00281 9 1PZ -0.25453 -0.29630 0.20898 0.29255 0.29853 10 4 H 1S 0.05375 0.00658 0.03356 -0.01097 -0.00100 11 5 C 1S -0.05747 0.04455 0.08129 0.01822 -0.04926 12 1PX -0.46792 0.03583 0.47979 -0.03014 -0.34796 13 1PY 0.16016 -0.03846 -0.14483 -0.00644 0.09832 14 1PZ 0.26441 0.04215 -0.28360 0.02147 0.17989 15 6 H 1S 0.04132 -0.00877 -0.00708 0.00186 -0.02130 16 7 H 1S -0.00649 0.09705 -0.01204 0.07275 0.01734 17 8 C 1S 0.05759 0.04439 0.08130 -0.01820 0.04925 18 1PX 0.46809 0.03459 0.47984 0.03031 0.34798 19 1PY 0.16003 0.03802 0.14460 -0.00641 0.09814 20 1PZ -0.26434 0.04288 -0.28364 -0.02157 -0.17990 21 9 H 1S 0.00676 0.09704 -0.01201 -0.07276 -0.01734 22 10 H 1S -0.04134 -0.00867 -0.00709 -0.00185 0.02129 23 11 C 1S -0.02566 -0.07509 -0.04537 0.07011 -0.05848 24 1PX -0.21733 0.47762 0.21423 -0.48713 0.34849 25 1PY 0.02289 0.09987 0.04212 -0.07018 0.05624 26 1PZ 0.10870 -0.18593 -0.09089 0.19698 -0.14646 27 12 H 1S -0.07570 -0.02339 -0.04273 -0.03128 0.00195 28 13 H 1S -0.05221 -0.01002 -0.04854 -0.04307 -0.00079 29 14 C 1S 0.02545 -0.07516 -0.04535 -0.07012 0.05849 30 1PX 0.21863 0.47699 0.21403 0.48718 -0.34848 31 1PY 0.02252 -0.10013 -0.04219 -0.07040 0.05639 32 1PZ -0.10919 -0.18561 -0.09081 -0.19699 0.14646 33 15 H 1S 0.07564 -0.02361 -0.04275 0.03127 -0.00195 34 16 H 1S 0.05218 -0.01015 -0.04856 0.04305 0.00080 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S -0.14339 0.07214 0.00624 0.02409 -0.24197 2 1PX 0.05729 0.29669 0.00661 0.00117 -0.07231 3 1PY 0.56922 0.06218 -0.03702 0.01724 -0.15067 4 1PZ 0.04738 0.29520 -0.00634 0.00459 -0.06971 5 2 H 1S -0.11077 0.31075 0.01450 -0.02077 0.16608 6 3 C 1S 0.14340 0.07213 -0.00623 0.02409 -0.24200 7 1PX -0.05701 0.29667 -0.00662 0.00118 -0.07227 8 1PY 0.56924 -0.06234 -0.03703 -0.01722 0.15072 9 1PZ -0.04737 0.29518 0.00634 0.00458 -0.06972 10 4 H 1S 0.11078 0.31075 -0.01451 -0.02076 0.16609 11 5 C 1S -0.03956 -0.14401 0.02920 -0.01868 0.14534 12 1PX 0.13011 0.22021 -0.00107 0.00921 -0.10948 13 1PY 0.22589 0.08921 0.00195 0.03997 -0.40397 14 1PZ 0.02702 0.31192 0.00550 -0.01831 0.07994 15 6 H 1S -0.24692 0.04558 -0.02659 -0.02823 0.29826 16 7 H 1S 0.07518 -0.20590 -0.01952 0.03864 -0.28606 17 8 C 1S 0.03956 -0.14401 -0.02921 -0.01866 0.14537 18 1PX -0.12999 0.22018 0.00107 0.00919 -0.10930 19 1PY 0.22594 -0.08932 0.00192 -0.03997 0.40402 20 1PZ -0.02701 0.31190 -0.00552 -0.01829 0.07989 21 9 H 1S -0.07519 -0.20588 0.01956 0.03861 -0.28603 22 10 H 1S 0.24692 0.04556 0.02657 -0.02824 0.29823 23 11 C 1S 0.01088 0.00309 0.20515 -0.02499 0.01620 24 1PX -0.00023 -0.01143 -0.06808 -0.17214 -0.00049 25 1PY 0.02359 -0.00185 0.62751 0.02116 -0.01619 26 1PZ 0.00049 -0.00453 0.02592 -0.39931 -0.04770 27 12 H 1S 0.00329 -0.00746 0.16656 -0.36578 -0.06333 28 13 H 1S 0.00908 0.00538 0.16561 0.41236 0.02797 29 14 C 1S -0.01087 0.00309 -0.20516 -0.02486 0.01619 30 1PX 0.00025 -0.01143 0.06826 -0.17218 -0.00049 31 1PY 0.02359 0.00186 0.62747 -0.02145 0.01620 32 1PZ -0.00049 -0.00453 -0.02613 -0.39932 -0.04769 33 15 H 1S -0.00329 -0.00746 -0.16679 -0.36569 -0.06332 34 16 H 1S -0.00908 0.00537 -0.16536 0.41248 0.02798 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.35220 0.34031 -0.00623 -0.07378 0.15138 2 1PX 0.24867 -0.13159 -0.05832 0.04251 0.07858 3 1PY 0.03114 -0.05528 -0.03319 -0.00472 -0.28452 4 1PZ 0.17394 -0.15561 -0.08055 0.07035 0.10167 5 2 H 1S -0.04818 -0.39977 -0.05181 0.11420 0.11033 6 3 C 1S -0.35217 -0.34033 -0.00631 0.07381 -0.15145 7 1PX -0.24866 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C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 5 C 1S 1.12397 12 1PX 0.00000 0.98518 13 1PY 0.00000 0.00000 1.08813 14 1PZ 0.00000 0.00000 0.00000 1.07115 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 9 H 1S 0.85079 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02284 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02276 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PZ 1.11572 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11900 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02285 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 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 1PY 1.02275 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.10056 2 1PX 1.00955 3 1PY 0.99310 4 1PZ 1.05071 5 2 H 1S 0.86250 6 3 C 1S 1.10056 7 1PX 1.00957 8 1PY 0.99307 9 1PZ 1.05070 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98518 13 1PY 1.08813 14 1PZ 1.07115 15 6 H 1S 0.86534 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85079 22 10 H 1S 0.86534 23 11 C 1S 1.11900 24 1PX 1.02284 25 1PY 1.02276 26 1PZ 1.11572 27 12 H 1S 0.85614 28 13 H 1S 0.86255 29 14 C 1S 1.11900 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153914 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.862496 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153899 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862497 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268431 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865342 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 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 H 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850797 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268446 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850794 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865341 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280323 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856144 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862551 0.000000 0.000000 0.000000 14 C 0.000000 4.280328 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.153914 2 H 0.137504 3 C -0.153899 4 H 0.137503 5 C -0.268431 6 H 0.134658 7 H 0.149203 8 C -0.268446 9 H 0.149206 10 H 0.134659 11 C -0.280323 12 H 0.143856 13 H 0.137449 14 C -0.280328 15 H 0.143855 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016410 3 C -0.016396 5 C 0.015431 8 C 0.015419 11 C 0.000981 14 C 0.000976 APT charges: 1 1 C -0.194393 2 H 0.154274 3 C -0.194346 4 H 0.154272 5 C -0.219715 6 H 0.154921 7 H 0.122227 8 C -0.219751 9 H 0.122228 10 H 0.154923 11 C -0.303746 12 H 0.135700 13 H 0.150693 14 C -0.303761 15 H 0.135704 16 H 0.150695 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040119 3 C -0.040074 5 C 0.057433 8 C 0.057400 11 C -0.017353 14 C -0.017362 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5317 Y= -0.0001 Z= 0.1478 Tot= 0.5519 N-N= 1.440472924424D+02 E-N=-2.461445323543D+02 KE=-2.102708864029D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057663 -1.075209 2 O -0.952671 -0.971436 3 O -0.926218 -0.941262 4 O -0.805963 -0.818324 5 O -0.751844 -0.777569 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588256 -0.586489 9 O -0.530475 -0.499585 10 O -0.512345 -0.489807 11 O -0.501745 -0.505152 12 O -0.462294 -0.453825 13 O -0.461048 -0.480587 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327549 -0.360861 17 O -0.325329 -0.354729 18 V 0.017323 -0.260069 19 V 0.030666 -0.254563 20 V 0.098263 -0.218326 21 V 0.184948 -0.168039 22 V 0.193658 -0.188135 23 V 0.209699 -0.151705 24 V 0.210097 -0.237066 25 V 0.216293 -0.211595 26 V 0.218229 -0.178887 27 V 0.224918 -0.243711 28 V 0.229013 -0.244548 29 V 0.234957 -0.245857 30 V 0.238253 -0.189012 31 V 0.239729 -0.207081 32 V 0.244454 -0.201746 33 V 0.244616 -0.228607 34 V 0.249276 -0.209639 Total kinetic energy from orbitals=-2.102708864029D+01 Exact polarizability: 62.762 0.001 67.155 6.713 -0.002 33.559 Approx polarizability: 52.479 0.002 60.149 7.642 -0.002 24.972 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 --- -948.7763 -2.5689 -1.1106 -0.2192 -0.0063 2.6349 Low frequencies --- 3.2493 145.0376 200.5335 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5130106 4.9023037 3.6312415 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 -- -948.7763 145.0376 200.5335 Red. masses -- 6.8314 2.0453 4.7278 Frc consts -- 3.6231 0.0253 0.1120 IR Inten -- 15.7298 0.5775 2.1969 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 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 3 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 4 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 6 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 7 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 12 1 0.19 0.05 -0.08 0.20 -0.21 0.29 -0.17 0.30 -0.09 13 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 14 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 15 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 16 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 4 5 6 A A A Frequencies -- 272.3079 355.0719 406.8657 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4119 0.6347 1.2561 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 1 -0.33 -0.04 0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 3 6 -0.14 0.00 0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 4 1 -0.33 0.04 0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 5 6 0.03 0.07 -0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 6 1 0.03 0.06 -0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 7 1 0.13 0.22 -0.14 -0.02 0.47 0.07 0.29 0.02 -0.13 8 6 0.03 -0.07 -0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 0.12 -0.22 -0.14 -0.02 -0.47 0.07 -0.28 0.02 0.13 10 1 0.03 -0.06 -0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 0.10 0.00 0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 12 1 0.20 0.00 0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 13 1 0.03 0.01 0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 14 6 0.10 0.00 0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 15 1 0.20 0.00 0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 16 1 0.03 -0.01 0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 7 8 9 A A A Frequencies -- 467.4331 592.4183 662.0201 Red. masses -- 3.6318 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2807 IR Inten -- 3.5574 3.2338 5.9983 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 1 -0.25 0.07 0.22 -0.22 0.05 -0.08 0.03 0.00 -0.01 3 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 4 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 6 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 7 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 8 6 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 11 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.08 -0.08 13 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 14 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.07 -0.08 16 1 -0.30 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 10 11 12 A A A Frequencies -- 712.9561 796.7919 863.1694 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7704 0.0022 9.0540 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 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 3 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 4 1 -0.28 -0.02 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 5 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 7 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 8 6 0.00 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 12 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 13 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 14 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 16 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 14 15 A A A Frequencies -- 897.9650 924.2085 927.0307 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9167 26.7621 0.8797 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 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 3 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 4 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 7 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 12 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 13 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 14 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 15 1 -0.24 -0.01 0.07 -0.10 0.02 0.03 -0.46 0.02 0.13 16 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 16 17 18 A A A Frequencies -- 954.6986 973.5321 1035.6169 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4576 2.0773 0.7646 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 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 3 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 4 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 5 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 6 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 7 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 8 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 9 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 10 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 11 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 13 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 14 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 0.29 -0.10 -0.10 16 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 -0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8468 1092.2935 1092.6746 Red. masses -- 1.4825 1.2133 1.3315 Frc consts -- 0.9590 0.8529 0.9366 IR Inten -- 10.1472 111.4271 2.0164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 -0.07 0.00 0.02 -0.02 0.01 -0.02 0.00 2 1 -0.04 0.20 0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 3 6 0.01 0.06 0.07 0.00 -0.02 -0.02 -0.01 -0.02 0.00 4 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 -0.08 0.04 5 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 -0.06 0.03 0.04 6 1 -0.39 -0.05 -0.28 0.25 -0.04 -0.15 0.32 -0.03 -0.10 7 1 0.15 0.31 0.10 0.33 -0.05 -0.11 0.33 -0.14 -0.15 8 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 0.06 0.03 -0.04 9 1 -0.15 0.31 -0.10 0.33 0.05 -0.11 -0.32 -0.14 0.15 10 1 0.39 -0.05 0.28 0.26 0.04 -0.15 -0.32 -0.03 0.09 11 6 0.03 0.00 -0.01 -0.05 -0.01 0.02 0.09 0.01 -0.02 12 1 -0.20 -0.04 0.05 0.37 0.08 -0.11 -0.34 -0.01 0.07 13 1 -0.13 -0.02 0.08 0.31 0.07 -0.16 -0.26 -0.09 0.13 14 6 -0.03 0.00 0.01 -0.04 0.01 0.02 -0.09 0.01 0.02 15 1 0.20 -0.04 -0.05 0.36 -0.08 -0.11 0.35 -0.01 -0.07 16 1 0.13 -0.02 -0.08 0.30 -0.07 -0.16 0.27 -0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4204 1176.4546 1247.8529 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3244 3.2348 0.8773 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 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 3 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 4 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 5 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 6 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 7 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 8 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 13 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 16 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 25 26 27 A A A Frequencies -- 1298.0840 1306.1362 1324.1641 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1907 0.3238 23.8872 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 1 -0.18 -0.30 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 3 6 -0.04 -0.04 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 4 1 -0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 0.16 0.01 0.30 -0.04 0.00 0.02 -0.01 0.00 -0.02 7 1 0.19 0.42 0.12 -0.04 0.02 0.01 0.01 -0.02 -0.01 8 6 0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 -0.04 -0.02 0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 -0.04 0.00 0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 -0.22 0.15 -0.41 0.26 13 1 -0.03 0.00 0.02 0.08 0.43 0.23 -0.07 -0.39 -0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.02 -0.01 0.00 -0.11 -0.44 -0.22 -0.15 -0.41 -0.26 16 1 -0.03 0.00 0.02 0.08 -0.43 0.23 0.07 -0.39 0.28 28 29 30 A A A Frequencies -- 1328.2355 1388.7215 1444.0031 Red. masses -- 1.1035 2.1700 3.9009 Frc consts -- 1.1471 2.4657 4.7923 IR Inten -- 9.6721 15.5357 1.3762 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.07 0.05 0.21 0.04 2 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 3 6 0.02 -0.03 0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 4 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 5 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 6 1 0.26 0.00 0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 7 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 10 1 -0.26 0.00 -0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 11 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 12 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 15 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 0.30 0.05 0.12 16 1 0.00 0.00 0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 31 32 33 A A A Frequencies -- 1605.9358 1609.7495 2704.6716 Red. masses -- 8.9515 7.0485 1.0872 Frc consts -- 13.6020 10.7613 4.6858 IR Inten -- 1.6004 0.1671 0.7419 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 2 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 3 6 -0.14 0.35 -0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 4 1 0.01 0.03 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 5 6 0.12 0.15 0.13 -0.20 -0.18 -0.20 0.00 0.01 -0.01 6 1 0.05 0.09 0.04 0.02 -0.16 0.09 -0.01 -0.08 0.00 7 1 0.11 -0.14 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 8 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 9 1 0.11 0.14 0.01 0.09 0.16 0.09 -0.05 -0.05 -0.14 10 1 0.05 -0.09 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 11 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 12 1 0.08 0.00 0.19 0.00 -0.02 0.02 0.06 0.26 0.39 13 1 -0.11 0.00 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 14 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 15 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 16 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7072 2711.7437 2735.7978 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4468 10.0110 86.9610 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 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 3 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 4 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 5 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 6 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 7 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 13 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 16 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0773 2758.4354 2762.5918 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8860 90.7959 28.1802 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 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 3 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 4 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 6 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 7 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 12 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 13 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 14 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 15 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 16 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 40 41 42 A A A Frequencies -- 2763.7501 2771.6716 2774.1372 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0579 24.7707 140.8900 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 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 -0.04 0.03 -0.05 3 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 0.04 0.03 0.05 5 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 0.01 0.01 0.01 6 1 0.01 0.10 -0.01 0.06 0.51 -0.05 -0.03 -0.26 0.03 7 1 0.07 -0.07 0.20 0.09 -0.12 0.29 -0.06 0.07 -0.19 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 -0.01 0.01 -0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 0.06 0.07 0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 0.03 -0.26 -0.03 11 6 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.04 0.00 12 1 0.03 0.10 0.17 -0.04 -0.12 -0.20 -0.07 -0.22 -0.37 13 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 0.21 -0.22 0.31 14 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 0.01 0.04 0.00 15 1 0.03 -0.10 0.16 -0.04 0.12 -0.20 0.07 -0.22 0.37 16 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 -0.21 -0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24396 466.79629 734.92485 X 0.99964 0.00010 0.02685 Y -0.00010 1.00000 -0.00001 Z -0.02685 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39919 3.86623 2.45568 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.7 (Joules/Mol) 81.09362 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.68 288.52 391.79 510.87 585.39 (Kelvin) 672.53 852.36 952.50 1025.78 1146.40 1241.91 1291.97 1329.73 1333.79 1373.60 1400.69 1490.02 1507.62 1571.56 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.06 2077.60 2310.58 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.41 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129061D-45 -45.889207 -105.663803 Total V=0 0.357075D+14 13.552760 31.206382 Vib (Bot) 0.328809D-58 -58.483057 -134.662214 Vib (Bot) 1 0.140002D+01 0.146133 0.336483 Vib (Bot) 2 0.994122D+00 -0.002561 -0.005896 Vib (Bot) 3 0.708879D+00 -0.149428 -0.344070 Vib (Bot) 4 0.517893D+00 -0.285760 -0.657986 Vib (Bot) 5 0.435859D+00 -0.360654 -0.830436 Vib (Bot) 6 0.361631D+00 -0.441734 -1.017130 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370363 Vib (V=0) 0.909724D+01 0.958910 2.207971 Vib (V=0) 1 0.198662D+01 0.298115 0.686435 Vib (V=0) 2 0.161278D+01 0.207575 0.477959 Vib (V=0) 3 0.136747D+01 0.135919 0.312965 Vib (V=0) 4 0.121987D+01 0.086314 0.198745 Vib (V=0) 5 0.116330D+01 0.065694 0.151265 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128053 11.807778 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007478 -0.000001588 -0.000007045 2 1 -0.000000433 -0.000000053 -0.000000013 3 6 -0.000005404 0.000002438 -0.000005743 4 1 0.000000093 -0.000000042 -0.000000163 5 6 0.000012443 0.000004503 0.000002833 6 1 -0.000002616 0.000001624 0.000001757 7 1 0.000002062 -0.000000920 -0.000001492 8 6 0.000009185 -0.000004394 0.000003650 9 1 0.000000251 -0.000000080 -0.000000045 10 1 -0.000000531 -0.000000181 0.000000021 11 6 -0.000005029 -0.000014959 0.000002728 12 1 -0.000000280 -0.000000348 -0.000000347 13 1 0.000000763 -0.000000002 0.000000274 14 6 -0.000004199 0.000015231 0.000003237 15 1 -0.000001231 0.000000062 0.000000266 16 1 0.000002403 -0.000001292 0.000000082 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015231 RMS 0.000004618 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000014013 RMS 0.000002457 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 --- -0.10198 0.00172 0.00750 0.00994 0.01027 Eigenvalues --- 0.01718 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04301 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06242 0.07165 0.08993 0.10733 Eigenvalues --- 0.11016 0.12590 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27335 Eigenvalues --- 0.27569 0.27905 0.28108 0.40489 0.56162 Eigenvalues --- 0.56705 0.64387 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R2 D42 1 0.59266 0.59265 -0.16022 0.15735 0.15619 D40 D11 D9 R3 R5 1 -0.15618 -0.13973 0.13972 -0.13640 -0.13640 Angle between quadratic step and forces= 77.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00003825 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R2 2.66659 0.00000 0.00000 0.00001 0.00001 2.66661 R3 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R4 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R5 2.60737 0.00001 0.00000 0.00001 0.00001 2.60738 R6 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R7 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R8 3.99618 0.00000 0.00000 0.00008 0.00008 3.99626 R9 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 3.99626 0.00000 0.00000 0.00000 0.00000 3.99626 R12 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R13 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R14 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.09685 0.00000 0.00000 0.00000 0.00000 2.09686 A3 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A4 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A5 2.10684 0.00000 0.00000 0.00000 0.00000 2.10684 A6 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A7 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A8 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A9 1.74403 0.00000 0.00000 -0.00002 -0.00002 1.74401 A10 1.97862 0.00000 0.00000 0.00000 0.00000 1.97862 A11 1.78126 0.00000 0.00000 0.00008 0.00008 1.78134 A12 1.52547 0.00000 0.00000 -0.00010 -0.00010 1.52537 A13 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11113 0.00000 0.00000 0.00000 0.00000 2.11113 A15 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97862 A17 1.52538 0.00000 0.00000 -0.00001 -0.00001 1.52537 A18 1.78134 0.00000 0.00000 0.00000 0.00000 1.78134 A19 1.57211 0.00000 0.00000 -0.00003 -0.00003 1.57209 A20 1.56398 0.00000 0.00000 0.00003 0.00003 1.56401 A21 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A22 1.99324 0.00000 0.00000 0.00001 0.00001 1.99325 A23 2.10574 0.00000 0.00000 0.00000 0.00000 2.10574 A24 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A25 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A26 1.57214 0.00000 0.00000 -0.00005 -0.00005 1.57209 A27 1.56399 0.00000 0.00000 0.00002 0.00002 1.56401 A28 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A29 2.11014 0.00000 0.00000 -0.00001 -0.00001 2.11013 A30 1.99323 0.00000 0.00000 0.00002 0.00002 1.99325 D1 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D2 2.96256 0.00000 0.00000 0.00005 0.00005 2.96261 D3 -2.96263 0.00000 0.00000 0.00002 0.00002 -2.96261 D4 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D5 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 D6 2.73945 0.00000 0.00000 0.00008 0.00008 2.73953 D7 -1.91867 0.00000 0.00000 -0.00005 -0.00005 -1.91871 D8 2.97153 0.00000 0.00000 0.00007 0.00007 2.97159 D9 -0.58435 0.00000 0.00000 0.00010 0.00010 -0.58425 D10 1.04071 0.00000 0.00000 -0.00003 -0.00003 1.04069 D11 0.58430 0.00000 0.00000 -0.00005 -0.00005 0.58425 D12 -2.97156 0.00000 0.00000 -0.00004 -0.00004 -2.97159 D13 -1.04066 0.00000 0.00000 -0.00003 -0.00003 -1.04069 D14 -2.73950 0.00000 0.00000 -0.00003 -0.00003 -2.73953 D15 -0.01217 0.00000 0.00000 -0.00002 -0.00002 -0.01219 D16 1.91874 0.00000 0.00000 -0.00002 -0.00002 1.91871 D17 -0.90880 0.00000 0.00000 -0.00002 -0.00002 -0.90882 D18 1.23553 0.00000 0.00000 -0.00004 -0.00004 1.23549 D19 -3.05443 0.00000 0.00000 -0.00002 -0.00002 -3.05445 D20 -3.08781 0.00000 0.00000 -0.00005 -0.00005 -3.08785 D21 -0.94348 0.00000 0.00000 -0.00006 -0.00006 -0.94354 D22 1.04975 0.00000 0.00000 -0.00004 -0.00004 1.04971 D23 1.21712 0.00000 0.00000 -0.00003 -0.00003 1.21709 D24 -2.92174 0.00000 0.00000 -0.00004 -0.00004 -2.92179 D25 -0.92851 0.00000 0.00000 -0.00003 -0.00003 -0.92854 D26 -1.23548 0.00000 0.00000 -0.00001 -0.00001 -1.23549 D27 3.05446 0.00000 0.00000 -0.00002 -0.00002 3.05445 D28 0.90884 0.00000 0.00000 -0.00002 -0.00002 0.90882 D29 2.92180 0.00000 0.00000 -0.00001 -0.00001 2.92179 D30 0.92856 0.00000 0.00000 -0.00002 -0.00002 0.92854 D31 -1.21706 0.00000 0.00000 -0.00002 -0.00002 -1.21709 D32 0.94355 0.00000 0.00000 -0.00001 -0.00001 0.94354 D33 -1.04969 0.00000 0.00000 -0.00002 -0.00002 -1.04971 D34 3.08788 0.00000 0.00000 -0.00002 -0.00002 3.08785 D35 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D36 -1.78856 0.00000 0.00000 0.00009 0.00009 -1.78847 D37 1.78037 0.00000 0.00000 0.00006 0.00006 1.78043 D38 1.78847 0.00000 0.00000 -0.00001 -0.00001 1.78847 D39 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D40 -2.71431 0.00000 0.00000 0.00002 0.00002 -2.71429 D41 -1.78043 0.00000 0.00000 0.00001 0.00001 -1.78043 D42 2.71423 0.00000 0.00000 0.00006 0.00006 2.71429 D43 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000140 0.001800 YES RMS Displacement 0.000038 0.001200 YES Predicted change in Energy=-8.164096D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0897 -DE/DX = 0.0 ! ! R2 R(1,3) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(3,8) 1.3798 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1147 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1147 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3419 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.1408 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.713 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.3419 -DE/DX = 0.0 ! ! A5 A(1,3,8) 120.7129 -DE/DX = 0.0 ! ! A6 A(4,3,8) 120.141 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9586 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7648 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9254 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3663 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0586 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.403 -DE/DX = 0.0 ! ! A13 A(3,8,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(3,8,10) 120.9589 -DE/DX = 0.0 ! ! A15 A(3,8,11) 99.9242 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3661 -DE/DX = 0.0 ! ! A17 A(9,8,11) 87.398 -DE/DX = 0.0 ! ! A18 A(10,8,11) 102.0634 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0754 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.6095 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8879 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2042 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6499 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9018 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8871 -DE/DX = 0.0 ! ! A26 A(5,14,15) 90.0768 -DE/DX = 0.0 ! ! A27 A(5,14,16) 89.6098 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.6497 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9022 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.2037 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -0.0024 -DE/DX = 0.0 ! ! D2 D(2,1,3,8) 169.7422 -DE/DX = 0.0 ! ! D3 D(5,1,3,4) -169.7464 -DE/DX = 0.0 ! ! D4 D(5,1,3,8) -0.0018 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 0.6958 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 156.959 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -109.9316 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) 170.256 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -33.4808 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 59.6286 -DE/DX = 0.0 ! ! D11 D(1,3,8,9) 33.4777 -DE/DX = 0.0 ! ! D12 D(1,3,8,10) -170.2578 -DE/DX = 0.0 ! ! D13 D(1,3,8,11) -59.6252 -DE/DX = 0.0 ! ! D14 D(4,3,8,9) -156.9616 -DE/DX = 0.0 ! ! D15 D(4,3,8,10) -0.6971 -DE/DX = 0.0 ! ! D16 D(4,3,8,11) 109.9355 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) -52.0704 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 70.7906 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -175.0057 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) -176.9183 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -54.0574 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 60.1464 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) 69.7356 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) -167.4035 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) -53.1998 -DE/DX = 0.0 ! ! D26 D(3,8,11,12) -70.7879 -DE/DX = 0.0 ! ! D27 D(3,8,11,13) 175.0078 -DE/DX = 0.0 ! ! D28 D(3,8,11,14) 52.0728 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) 167.4066 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 53.2023 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -69.7327 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) 54.0615 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -60.1427 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 176.9223 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0018 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.4768 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.0078 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) 102.4721 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -0.0029 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -155.5183 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) -102.0113 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 155.5137 -DE/DX = 0.0 ! ! 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IF YOU DON'T HAVE THE FACTS - ARGUE THE LAW. IF YOU DON'T HAVE EITHER - POUND THE TABLE. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 14 15:23:15 2017.