Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3868. 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 17-Oct-2016 ****************************************** %chk=H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.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 -2.04327 0.79327 0. H -1.74974 0.34996 0.9469 H -1.76691 1.83618 -0.08821 C -2.50027 -2.00874 -0.00861 H -2.06789 -1.68908 0.9336 H -2.54965 -3.084 -0.11419 C -3.22205 -1.17595 -0.80932 C -2.99588 0.23746 -0.80325 H -3.86885 -1.57603 -1.59037 H -3.48508 0.82724 -1.578 C -0.30577 -0.18765 -0.76898 H 0.26215 0.30095 0.01384 H -0.4149 0.40197 -1.67191 C -0.4991 -1.53772 -0.77522 H -0.78736 -2.06668 -1.67463 H -0.11587 -2.17414 0.01156 Add virtual bond connecting atoms C11 and C1 Dist= 4.04D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.19D+00. Add virtual bond connecting atoms C14 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms H16 and H5 Dist= 4.18D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.086 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0825 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3644 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1383 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2183 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0816 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3622 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1941 calculate D2E/DX2 analytically ! ! R10 R(5,16) 2.2126 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4314 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0902 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0835 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0839 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3639 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0825 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0821 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.287 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 122.3949 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 84.6449 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 121.516 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 101.8418 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 99.7141 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 83.5352 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.3236 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 122.7892 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 82.9163 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 121.7504 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 102.7656 calculate D2E/DX2 analytically ! ! A13 A(7,4,14) 98.4326 calculate D2E/DX2 analytically ! ! A14 A(4,5,16) 85.7044 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 121.1612 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 120.74 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 117.3328 calculate D2E/DX2 analytically ! ! A18 A(1,8,7) 121.0015 calculate D2E/DX2 analytically ! ! A19 A(1,8,10) 120.7657 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 117.4187 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 87.6628 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 88.1787 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.9106 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.1618 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 121.5992 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 121.3588 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 80.7047 calculate D2E/DX2 analytically ! ! A28 A(4,14,11) 109.8889 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 86.7053 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 86.716 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 121.6852 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 121.9155 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.2689 calculate D2E/DX2 analytically ! ! A34 A(5,16,14) 82.0453 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -77.3407 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,12) 121.3839 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,12) 23.2648 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,7) -29.0636 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,10) 161.535 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) 171.1724 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,10) 1.771 calculate D2E/DX2 analytically ! ! D8 D(11,1,8,7) 60.7347 calculate D2E/DX2 analytically ! ! D9 D(11,1,8,10) -108.6667 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -53.5276 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -167.8054 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 69.3582 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 59.1813 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -55.0964 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -177.9328 calculate D2E/DX2 analytically ! ! D16 D(8,1,11,12) -175.5251 calculate D2E/DX2 analytically ! ! D17 D(8,1,11,13) 70.1972 calculate D2E/DX2 analytically ! ! D18 D(8,1,11,14) -52.6392 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) -51.8505 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,16) 78.1085 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,16) -118.2733 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,16) -22.78 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,8) 27.542 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,9) -162.75 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -170.1902 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -0.4823 calculate D2E/DX2 analytically ! ! D27 D(14,4,7,8) -59.4317 calculate D2E/DX2 analytically ! ! D28 D(14,4,7,9) 110.2763 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,11) -70.5843 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 166.8228 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 52.2606 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,11) 177.0246 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 54.4317 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) -60.1305 calculate D2E/DX2 analytically ! ! D35 D(7,4,14,11) 51.6415 calculate D2E/DX2 analytically ! ! D36 D(7,4,14,15) -70.9514 calculate D2E/DX2 analytically ! ! D37 D(7,4,14,16) 174.4864 calculate D2E/DX2 analytically ! ! D38 D(4,5,16,14) 51.8763 calculate D2E/DX2 analytically ! ! D39 D(4,7,8,1) 0.4103 calculate D2E/DX2 analytically ! ! D40 D(4,7,8,10) 170.1545 calculate D2E/DX2 analytically ! ! D41 D(9,7,8,1) -169.6355 calculate D2E/DX2 analytically ! ! D42 D(9,7,8,10) 0.1087 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,2) 23.4012 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,2) 110.3531 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) -88.6269 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,4) 0.4713 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) 99.1843 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) -98.3616 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,4) 100.3696 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -160.9174 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 1.5367 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,4) -99.9654 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) -1.2524 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 161.2017 calculate D2E/DX2 analytically ! ! D55 D(4,14,16,5) -22.8616 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,5) 88.5895 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,5) -107.7545 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043269 0.793269 0.000000 2 1 0 -1.749738 0.349960 0.946897 3 1 0 -1.766912 1.836184 -0.088211 4 6 0 -2.500271 -2.008744 -0.008614 5 1 0 -2.067889 -1.689076 0.933597 6 1 0 -2.549653 -3.084003 -0.114187 7 6 0 -3.222050 -1.175955 -0.809323 8 6 0 -2.995884 0.237456 -0.803245 9 1 0 -3.868854 -1.576028 -1.590373 10 1 0 -3.485081 0.827241 -1.577999 11 6 0 -0.305766 -0.187651 -0.768978 12 1 0 0.262154 0.300951 0.013842 13 1 0 -0.414903 0.401969 -1.671907 14 6 0 -0.499103 -1.537718 -0.775217 15 1 0 -0.787357 -2.066681 -1.674631 16 1 0 -0.115872 -2.174144 0.011561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085955 0.000000 3 H 1.082509 1.811244 0.000000 4 C 2.839049 2.653259 3.915051 0.000000 5 H 2.652215 2.063750 3.682681 1.084852 0.000000 6 H 3.911867 3.682101 4.982128 1.081557 1.809909 7 C 2.433592 2.753258 3.422048 1.362218 2.152476 8 C 1.364407 2.151403 2.139527 2.433616 2.754872 9 H 3.387568 3.825941 4.279935 2.135936 3.102689 10 H 2.137769 3.100695 2.487878 3.387570 3.827323 11 C 2.138328 2.306146 2.587334 2.951336 2.873694 12 H 2.357444 2.218266 2.546461 3.600859 3.199259 13 H 2.366424 2.939834 2.528437 3.595392 3.727396 14 C 2.901536 2.844836 3.669132 2.194133 2.324660 15 H 3.544153 3.693066 4.325345 2.390197 2.930051 16 H 3.538436 3.148884 4.338043 2.390214 2.212648 6 7 8 9 10 6 H 0.000000 7 C 2.139154 0.000000 8 C 3.421405 1.431404 0.000000 9 H 2.488655 1.090162 2.161104 0.000000 10 H 4.279673 2.161676 1.089681 2.433750 0.000000 11 C 3.721913 3.079462 2.723715 3.911250 3.434030 12 H 4.402336 3.872793 3.359535 4.812669 4.105205 13 H 4.374431 3.333762 2.728205 3.981067 3.100914 14 C 2.651926 2.747085 3.063649 3.467156 3.892757 15 H 2.564297 2.733108 3.308467 3.121452 3.957504 16 H 2.601335 3.364309 3.843721 4.124174 4.783992 11 12 13 14 15 11 C 0.000000 12 H 1.083546 0.000000 13 H 1.083902 1.819440 0.000000 14 C 1.363854 2.140755 2.138581 0.000000 15 H 2.140769 3.091617 2.496590 1.082515 0.000000 16 H 2.142768 2.503798 3.091899 1.082092 1.818154 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 -0.174963 1.448697 0.517471 2 1 0 0.118569 1.005388 1.464368 3 1 0 0.101393 2.491612 0.429260 4 6 0 -0.631962 -1.353317 0.508857 5 1 0 -0.199580 -1.033648 1.451068 6 1 0 -0.681343 -2.428576 0.403284 7 6 0 -1.353742 -0.520528 -0.291852 8 6 0 -1.127577 0.892883 -0.285774 9 1 0 -2.000545 -0.920602 -1.072902 10 1 0 -1.616775 1.482667 -1.060528 11 6 0 1.562541 0.467779 -0.251507 12 1 0 2.130461 0.956381 0.531313 13 1 0 1.453404 1.057398 -1.154436 14 6 0 1.369206 -0.882289 -0.257746 15 1 0 1.080952 -1.411252 -1.157160 16 1 0 1.752437 -1.518714 0.529032 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712685 3.8155291 2.4286011 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.330631459536 2.737640108443 0.977878759277 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 0.224062623331 1.899908089778 2.767254765329 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 H3 Shell 3 S 6 bf 6 - 6 0.191605511922 4.708464387754 0.811184127370 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 C4 Shell 4 SP 6 bf 7 - 10 -1.194234510956 -2.557397990917 0.961600658369 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 H5 Shell 5 S 6 bf 11 - 11 -0.377151581708 -1.953312157840 2.742121407761 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 H6 Shell 6 S 6 bf 12 - 12 -1.287550829097 -4.589343121014 0.762096601342 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 C7 Shell 7 SP 6 bf 13 - 16 -2.558200805114 -0.983656289428 -0.551520063768 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 C8 Shell 8 SP 6 bf 17 - 20 -2.130811814586 1.687303863426 -0.540034308332 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 -3.780482431372 -1.739685978518 -2.027490659858 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 -3.055261342183 2.801835018123 -2.004107188690 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 2.952775315724 0.883973404553 -0.475279062937 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 4.025987609709 1.807298501630 1.004036348409 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 2.746535102520 1.998193510046 -2.181567590377 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 2.587424018477 -1.667283870871 -0.487069064280 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 2.042703953414 -2.666879648386 -2.186715204363 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 3.311626919405 -2.869953952806 0.999725883100 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 143.8844282106 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.111088671402 A.U. after 15 cycles NFock= 14 Conv=0.81D-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=1.65D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.86D-03 Max=3.00D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.10D-04 Max=5.44D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=9.89D-05 Max=8.68D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.58D-05 Max=1.14D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.75D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.87D-07 Max=4.92D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.09D-07 Max=1.09D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=1.99D-08 Max=1.57D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.98D-09 Max=1.72D-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 -- -1.05945 -0.95604 -0.93125 -0.80535 -0.75236 Alpha occ. eigenvalues -- -0.65875 -0.62048 -0.58889 -0.53453 -0.51432 Alpha occ. eigenvalues -- -0.50537 -0.46110 -0.45790 -0.43964 -0.42884 Alpha occ. eigenvalues -- -0.33409 -0.32804 Alpha virt. eigenvalues -- 0.01635 0.03548 0.09494 0.17955 0.19493 Alpha virt. eigenvalues -- 0.20994 0.21379 0.21667 0.21949 0.22288 Alpha virt. eigenvalues -- 0.22866 0.23627 0.23675 0.23918 0.24569 Alpha virt. eigenvalues -- 0.24588 0.24918 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05945 -0.95604 -0.93125 -0.80535 -0.75236 1 1 C 1S 0.35628 -0.06987 0.47408 0.36002 -0.04087 2 1PX -0.05465 0.11734 -0.06359 0.08122 0.16333 3 1PY -0.09139 0.02351 0.01545 0.07394 0.00153 4 1PZ -0.06061 0.03481 -0.06439 0.12458 0.05299 5 2 H 1S 0.16547 0.00234 0.17155 0.23438 0.03696 6 3 H 1S 0.12380 -0.00629 0.22393 0.21421 0.01020 7 4 C 1S 0.34676 -0.13504 -0.46469 0.36583 0.02706 8 1PX -0.02454 0.10548 0.05113 0.05120 -0.15289 9 1PY 0.10517 -0.05957 -0.00188 -0.09527 0.04816 10 1PZ -0.05926 0.04462 0.06157 0.12049 -0.06330 11 5 H 1S 0.16159 -0.02139 -0.17254 0.23509 -0.05211 12 6 H 1S 0.11911 -0.03701 -0.22117 0.21623 -0.01373 13 7 C 1S 0.41541 -0.31837 -0.28031 -0.27248 0.18387 14 1PX 0.09699 -0.00197 -0.05071 0.11424 -0.04009 15 1PY 0.04725 -0.04848 0.22009 -0.22804 -0.10796 16 1PZ 0.06200 -0.02006 -0.06708 0.18093 0.00050 17 8 C 1S 0.41843 -0.28054 0.31084 -0.28041 -0.17459 18 1PX 0.08004 0.02936 0.11350 0.17822 -0.00504 19 1PY -0.07382 0.07099 0.18668 0.17413 -0.11848 20 1PZ 0.06213 -0.01065 0.06924 0.18128 -0.01433 21 9 H 1S 0.13714 -0.12979 -0.12898 -0.18851 0.12095 22 10 H 1S 0.13836 -0.11289 0.14222 -0.19273 -0.11013 23 11 C 1S 0.28099 0.51538 0.07269 -0.11322 0.40825 24 1PX -0.05458 0.01698 -0.02175 -0.03764 0.07212 25 1PY -0.05606 -0.14787 0.09575 0.09333 0.27617 26 1PZ 0.01288 -0.00335 0.01149 0.06118 -0.00051 27 12 H 1S 0.11592 0.21241 0.06025 -0.00638 0.29085 28 13 H 1S 0.12109 0.19874 0.06391 -0.04948 0.27338 29 14 C 1S 0.27574 0.50055 -0.14603 -0.13084 -0.40736 30 1PX -0.03437 0.06132 0.03498 -0.05943 0.01632 31 1PY 0.07225 0.14718 0.06353 -0.06722 0.28608 32 1PZ 0.01276 -0.00285 -0.00838 0.05845 -0.00087 33 15 H 1S 0.11852 0.18798 -0.09238 -0.05951 -0.27335 34 16 H 1S 0.11336 0.20168 -0.09030 -0.01788 -0.29191 6 7 8 9 10 O O O O O Eigenvalues -- -0.65875 -0.62048 -0.58889 -0.53453 -0.51432 1 1 C 1S -0.24132 0.06481 -0.01153 -0.00435 0.04011 2 1PX -0.16932 0.03361 0.09806 0.25763 0.00083 3 1PY -0.08887 0.35223 0.08586 0.01008 -0.01108 4 1PZ -0.25628 -0.15066 0.15167 0.29033 0.17508 5 2 H 1S -0.24566 -0.14950 0.10010 0.22912 0.13489 6 3 H 1S -0.18763 0.26688 0.05994 0.04265 -0.00369 7 4 C 1S 0.24317 0.05838 -0.00588 -0.00450 0.02508 8 1PX 0.13462 -0.07749 0.06804 0.24303 0.00489 9 1PY -0.14858 -0.33806 -0.11638 -0.08155 -0.12936 10 1PZ 0.24803 -0.15990 0.15166 0.29406 0.14228 11 5 H 1S 0.24075 -0.15386 0.10325 0.23503 0.08165 12 6 H 1S 0.19478 0.26002 0.06426 0.03473 0.09162 13 7 C 1S -0.27774 0.00068 0.02161 -0.01530 -0.02438 14 1PX 0.09359 -0.17145 -0.18937 -0.12000 -0.16373 15 1PY 0.14291 -0.27910 0.07129 0.30699 0.00088 16 1PZ 0.11762 -0.23230 -0.13963 -0.17597 -0.09371 17 8 C 1S 0.27874 -0.00528 0.02872 -0.01975 -0.00876 18 1PX -0.04395 -0.07476 -0.20635 -0.21120 -0.11594 19 1PY 0.17212 0.31757 -0.00264 -0.25388 0.04125 20 1PZ -0.12248 -0.22580 -0.14348 -0.17872 -0.03407 21 9 H 1S -0.25346 0.24231 0.13749 0.05687 0.10925 22 10 H 1S 0.25892 0.23616 0.14559 0.05422 0.07015 23 11 C 1S 0.14772 0.00750 -0.00349 -0.02344 0.01664 24 1PX 0.04144 0.01348 0.19836 -0.08917 -0.17790 25 1PY 0.09174 0.07846 0.01557 0.22378 -0.53346 26 1PZ -0.05354 -0.13657 0.43123 -0.21175 -0.03717 27 12 H 1S 0.07520 -0.03015 0.28210 -0.06379 -0.25339 28 13 H 1S 0.12958 0.11266 -0.24260 0.20031 -0.17360 29 14 C 1S -0.14493 0.02020 -0.00412 -0.02344 0.01241 30 1PX -0.01034 -0.00780 0.18324 -0.15042 -0.01602 31 1PY 0.10269 -0.08593 -0.07365 -0.18745 0.56233 32 1PZ 0.03702 -0.13791 0.43006 -0.21734 -0.04700 33 15 H 1S -0.12043 0.12073 -0.24221 0.20357 -0.16597 34 16 H 1S -0.08197 -0.02222 0.28040 -0.06520 -0.26209 11 12 13 14 15 O O O O O Eigenvalues -- -0.50537 -0.46110 -0.45790 -0.43964 -0.42884 1 1 C 1S -0.04646 -0.04614 -0.00309 0.00724 0.00369 2 1PX 0.15495 0.07103 0.32587 -0.00454 -0.09831 3 1PY 0.46886 -0.06204 -0.02911 0.33456 0.08020 4 1PZ -0.06612 0.33277 -0.20094 -0.05413 -0.21378 5 2 H 1S -0.15542 0.22816 -0.05389 -0.17271 -0.17298 6 3 H 1S 0.34399 -0.08131 0.05540 0.27487 0.05897 7 4 C 1S 0.05537 0.04500 0.00777 0.00675 -0.00364 8 1PX -0.01200 -0.16360 0.27473 -0.09433 0.11848 9 1PY 0.48109 -0.01811 -0.06889 -0.31236 0.05590 10 1PZ 0.11698 -0.27490 -0.26956 -0.05220 0.21440 11 5 H 1S 0.18359 -0.21175 -0.10193 -0.16569 0.17599 12 6 H 1S -0.33480 0.06771 0.06999 0.26967 -0.06915 13 7 C 1S 0.05573 -0.06856 -0.03138 0.04987 0.02029 14 1PX 0.12941 0.20324 0.35885 0.04731 -0.12156 15 1PY -0.01989 -0.02762 0.08689 0.40792 0.01910 16 1PZ 0.21321 0.24495 -0.24574 0.17128 -0.13184 17 8 C 1S -0.05960 0.07581 -0.01546 0.04866 -0.02082 18 1PX -0.17155 -0.27311 0.25014 -0.07822 0.12683 19 1PY 0.04513 0.08241 -0.17764 -0.40426 -0.00365 20 1PZ -0.21859 -0.16960 -0.31231 0.17881 0.12804 21 9 H 1S -0.13245 -0.27091 -0.07633 -0.22330 0.15187 22 10 H 1S 0.15650 0.27686 -0.00027 -0.23233 -0.14378 23 11 C 1S -0.01525 -0.00090 -0.01722 0.00323 0.00271 24 1PX -0.01876 0.14263 -0.29991 0.14004 0.16599 25 1PY -0.08028 -0.01606 -0.00738 -0.10093 -0.02389 26 1PZ -0.04270 0.22288 0.22283 -0.03177 0.38895 27 12 H 1S -0.06204 0.19087 -0.00278 0.00209 0.29558 28 13 H 1S -0.00426 -0.17274 -0.11701 -0.03276 -0.28861 29 14 C 1S 0.02004 0.00534 -0.01678 0.00715 -0.00284 30 1PX -0.00225 -0.06261 -0.30306 0.15678 -0.16312 31 1PY 0.07855 -0.00306 0.09118 0.05731 0.02884 32 1PZ 0.03119 -0.27813 0.15172 -0.03979 -0.38743 33 15 H 1S -0.04605 0.20183 -0.06037 -0.02561 0.28608 34 16 H 1S -0.00918 -0.18482 -0.04671 -0.00600 -0.29465 16 17 18 19 20 O O V V V Eigenvalues -- -0.33409 -0.32804 0.01635 0.03548 0.09494 1 1 C 1S -0.00039 0.07325 0.06491 0.02235 -0.04341 2 1PX -0.25900 0.34996 0.44788 -0.00627 -0.33694 3 1PY 0.10579 -0.19446 -0.19739 -0.01135 0.14354 4 1PZ 0.20813 -0.18063 -0.29631 0.00857 0.19485 5 2 H 1S 0.05769 0.07462 -0.02244 0.06347 0.01392 6 3 H 1S 0.01624 -0.03304 -0.00821 0.00266 -0.01964 7 4 C 1S 0.06621 0.00185 0.06250 -0.00673 0.03607 8 1PX 0.41191 -0.27699 0.48164 0.13151 0.34262 9 1PY 0.08338 -0.02105 0.05534 0.00116 0.03304 10 1PZ -0.19296 0.20692 -0.29117 -0.08930 -0.18415 11 5 H 1S 0.07281 0.05353 -0.00490 -0.06259 -0.01398 12 6 H 1S -0.03737 0.01268 -0.00564 0.00082 0.01906 13 7 C 1S -0.00437 -0.00357 0.00434 0.01690 0.05201 14 1PX 0.39868 0.04146 -0.23799 -0.34874 -0.31407 15 1PY -0.02937 -0.02132 -0.01068 0.04395 0.04916 16 1PZ -0.37619 0.00290 0.20330 0.28652 0.29197 17 8 C 1S -0.00475 -0.00511 0.00673 -0.01634 -0.05336 18 1PX 0.04967 0.38618 -0.28909 0.28163 0.31653 19 1PY 0.00989 -0.09614 0.09473 -0.04285 -0.05143 20 1PZ 0.00170 -0.37547 0.25831 -0.22994 -0.29938 21 9 H 1S 0.04234 -0.02427 0.02853 -0.00504 -0.00502 22 10 H 1S -0.02376 0.03988 0.02649 0.01251 0.00234 23 11 C 1S -0.02349 -0.07618 -0.02556 -0.06255 0.05154 24 1PX 0.45813 0.23127 0.08292 0.51553 -0.34137 25 1PY -0.10969 -0.11865 -0.03626 -0.13742 0.09501 26 1PZ -0.20226 -0.07757 -0.03933 -0.21308 0.14678 27 12 H 1S 0.01769 -0.03968 -0.04938 0.03471 0.00414 28 13 H 1S 0.03182 -0.06731 -0.04130 0.02497 0.00196 29 14 C 1S -0.07039 -0.02095 -0.03851 0.04642 -0.04370 30 1PX 0.24615 0.48799 0.23924 -0.49608 0.34001 31 1PY 0.04967 -0.02895 0.00321 0.02140 -0.00782 32 1PZ -0.06893 -0.20604 -0.09811 0.19605 -0.13958 33 15 H 1S -0.06884 0.02645 -0.03116 -0.03129 0.00041 34 16 H 1S -0.03711 0.01538 -0.03574 -0.04086 -0.00141 21 22 23 24 25 V V V V V Eigenvalues -- 0.17955 0.19493 0.20994 0.21379 0.21667 1 1 C 1S -0.02111 -0.11445 -0.02605 0.04082 0.15073 2 1PX 0.13475 0.21369 0.02079 0.01225 -0.19217 3 1PY 0.18516 0.01073 0.04730 0.01481 -0.40332 4 1PZ 0.00885 0.31638 -0.01371 0.02656 0.02405 5 2 H 1S 0.08150 -0.24653 0.04086 -0.04374 -0.24860 6 3 H 1S -0.24677 0.06530 -0.03221 -0.04436 0.30966 7 4 C 1S 0.01951 -0.11013 -0.02562 -0.04203 0.13706 8 1PX -0.06655 0.19539 0.00288 -0.00498 -0.04539 9 1PY 0.21047 -0.08227 -0.04941 -0.01014 0.42622 10 1PZ 0.00001 0.30503 -0.01629 -0.02520 0.04129 11 5 H 1S -0.08481 -0.23847 0.04164 0.05322 -0.25044 12 6 H 1S 0.24301 0.05730 -0.03084 0.01801 0.30923 13 7 C 1S 0.19294 0.03025 0.03169 0.01678 -0.22950 14 1PX 0.06410 0.26464 0.00303 -0.01794 -0.06778 15 1PY 0.57500 -0.08784 -0.02249 -0.02311 0.16575 16 1PZ -0.02664 0.29422 0.00797 -0.00148 -0.09463 17 8 C 1S -0.18931 0.04251 0.03306 -0.00289 -0.25875 18 1PX 0.12599 0.28498 0.01092 0.01682 -0.13070 19 1PY 0.56689 -0.01102 0.02131 -0.02091 -0.12325 20 1PZ 0.03721 0.29428 0.00985 0.00561 -0.10771 21 9 H 1S 0.09320 0.34000 -0.02244 -0.03580 0.12371 22 10 H 1S -0.08913 0.33829 -0.02240 0.02841 0.12707 23 11 C 1S -0.00569 0.00641 -0.02610 -0.13815 0.01424 24 1PX 0.00186 -0.00735 -0.17426 0.15550 0.00149 25 1PY 0.01082 0.00532 0.00277 0.60361 0.03570 26 1PZ -0.00013 -0.00602 -0.40503 -0.01677 -0.05594 27 12 H 1S -0.00669 0.00424 0.41972 -0.21745 0.02891 28 13 H 1S -0.00083 -0.01284 -0.36919 -0.21108 -0.08008 29 14 C 1S 0.00689 0.00694 -0.02471 0.14930 0.02295 30 1PX 0.00190 -0.00719 -0.15872 0.02464 -0.00795 31 1PY 0.01019 -0.00433 0.04481 0.61475 0.00177 32 1PZ 0.00134 -0.00568 -0.39156 0.01868 -0.05114 33 15 H 1S 0.00085 -0.01420 -0.36094 0.19947 -0.06569 34 16 H 1S 0.00408 0.00378 0.40542 0.20740 0.03877 26 27 28 29 30 V V V V V Eigenvalues -- 0.21949 0.22288 0.22866 0.23627 0.23675 1 1 C 1S 0.19500 -0.16532 0.42067 -0.02014 0.18852 2 1PX -0.24830 0.00412 0.06926 -0.02430 0.08732 3 1PY -0.01077 0.13965 0.12859 -0.05688 0.35258 4 1PZ -0.34873 -0.12906 0.13694 0.01970 -0.02334 5 2 H 1S 0.22114 0.30407 -0.32726 -0.00784 -0.00853 6 3 H 1S -0.11713 -0.01828 -0.39604 0.08319 -0.42845 7 4 C 1S -0.20431 0.15051 0.40162 0.00105 -0.21552 8 1PX 0.23561 0.03475 0.03518 0.00229 0.00187 9 1PY -0.12050 0.14263 -0.10815 -0.05993 0.37315 10 1PZ 0.34892 0.11414 0.13370 -0.02181 -0.00689 11 5 H 1S -0.20925 -0.28540 -0.32820 0.02156 0.05233 12 6 H 1S 0.09697 0.03556 -0.35344 -0.06825 0.45321 13 7 C 1S 0.33437 -0.36057 -0.03170 -0.02827 -0.14376 14 1PX 0.23693 0.11216 -0.06391 0.06432 -0.09580 15 1PY -0.12167 -0.05515 0.03699 0.04624 -0.23294 16 1PZ 0.19822 0.16316 -0.08979 0.08639 -0.07992 17 8 C 1S -0.32645 0.34776 0.00108 0.03497 0.10713 18 1PX -0.24942 -0.12172 -0.08210 -0.04184 0.02633 19 1PY -0.03789 -0.02455 -0.03900 0.06948 -0.27924 20 1PZ -0.18116 -0.15657 -0.10045 -0.08382 0.09671 21 9 H 1S -0.03526 0.42388 -0.04864 0.11776 -0.07575 22 10 H 1S 0.04649 -0.40708 -0.07063 -0.12150 0.12639 23 11 C 1S -0.00143 -0.07933 0.10076 0.49680 0.10867 24 1PX 0.01782 -0.01453 0.02455 0.09728 0.00906 25 1PY 0.00464 0.06854 0.04966 -0.09723 -0.06681 26 1PZ 0.00142 -0.01448 -0.02014 0.07102 -0.00052 27 12 H 1S -0.00687 0.03683 -0.06746 -0.39421 -0.04908 28 13 H 1S -0.00200 0.01099 -0.10004 -0.24145 -0.04018 29 14 C 1S 0.00094 0.07621 0.08174 -0.47289 -0.11559 30 1PX -0.01533 0.03153 -0.00094 -0.11592 -0.02622 31 1PY 0.00987 0.06384 -0.07512 -0.08366 -0.05640 32 1PZ -0.00068 0.01621 -0.01470 -0.08211 -0.00015 33 15 H 1S 0.00262 -0.00773 -0.09521 0.21142 0.04644 34 16 H 1S 0.00742 -0.03398 -0.06516 0.37581 0.05464 31 32 33 34 V V V V Eigenvalues -- 0.23918 0.24569 0.24588 0.24918 1 1 C 1S 0.09170 0.06522 0.08786 0.30719 2 1PX -0.11831 0.02899 0.02299 0.01064 3 1PY 0.13798 -0.00811 -0.02953 -0.10508 4 1PZ -0.22771 0.03375 0.04696 0.16005 5 2 H 1S 0.16822 -0.07902 -0.11389 -0.37693 6 3 H 1S -0.17278 -0.04584 -0.03638 -0.09526 7 4 C 1S 0.11275 0.05827 0.04988 -0.32938 8 1PX -0.16289 0.02391 0.03054 -0.05232 9 1PY -0.13260 0.01686 -0.00503 -0.09684 10 1PZ -0.24247 0.03253 0.02891 -0.16895 11 5 H 1S 0.17976 -0.08020 -0.06443 0.40178 12 6 H 1S -0.22295 -0.02190 -0.04099 0.10733 13 7 C 1S -0.29662 -0.00434 0.01015 -0.04225 14 1PX 0.09749 -0.02563 -0.01082 0.20315 15 1PY 0.24814 -0.00944 0.00546 0.01625 16 1PZ 0.12166 -0.01890 0.00110 0.26351 17 8 C 1S -0.31266 0.01553 0.00352 0.04483 18 1PX 0.02076 -0.02397 -0.03902 -0.18200 19 1PY -0.23618 0.00142 0.02371 0.08222 20 1PZ 0.11850 -0.01676 -0.03956 -0.25774 21 9 H 1S 0.38726 -0.02204 -0.01264 0.26963 22 10 H 1S 0.38682 -0.03189 -0.04839 -0.26739 23 11 C 1S -0.03773 -0.31244 -0.18982 -0.06022 24 1PX -0.00564 0.07430 -0.16590 0.00865 25 1PY -0.02565 -0.18037 -0.19604 -0.00500 26 1PZ 0.00377 0.36678 -0.25631 -0.00103 27 12 H 1S 0.03433 0.00589 0.41674 0.05047 28 13 H 1S 0.03523 0.55594 0.00654 0.04845 29 14 C 1S -0.03755 -0.15747 -0.35747 0.09050 30 1PX 0.00272 -0.12455 0.10907 -0.00947 31 1PY 0.02922 0.21869 0.19011 -0.02642 32 1PZ -0.00008 -0.32164 0.32676 -0.00169 33 15 H 1S 0.03461 -0.07522 0.57187 -0.07904 34 16 H 1S 0.03746 0.43916 0.08264 -0.08055 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12357 2 1PX 0.03886 0.98869 3 1PY 0.02416 0.00964 1.09212 4 1PZ 0.03615 0.02094 -0.05106 1.06749 5 2 H 1S 0.55252 0.22890 -0.36393 0.68570 0.84858 6 3 H 1S 0.55268 0.19538 0.78738 -0.09055 -0.00653 7 4 C 1S -0.03012 -0.02781 0.02945 0.01180 0.00410 8 1PX -0.03959 -0.21050 0.09990 0.13147 0.00319 9 1PY -0.02002 -0.02691 0.01665 0.01903 0.01594 10 1PZ 0.01423 0.11937 -0.05779 -0.11788 0.00270 11 5 H 1S 0.00385 -0.00292 -0.01547 0.00296 0.04868 12 6 H 1S 0.01211 0.01010 -0.01007 -0.00112 -0.00047 13 7 C 1S -0.00301 0.00415 0.01417 -0.00853 -0.01785 14 1PX 0.00428 0.00723 -0.01572 0.00985 0.02524 15 1PY -0.00884 0.02754 0.01603 -0.00219 -0.02541 16 1PZ -0.01470 0.01492 -0.00101 -0.00900 -0.02448 17 8 C 1S 0.30648 -0.36823 -0.20480 -0.27770 0.00230 18 1PX 0.39404 0.16279 -0.37860 -0.58338 -0.02844 19 1PY 0.18254 -0.33574 0.04546 -0.09258 -0.00201 20 1PZ 0.26151 -0.67316 -0.02692 0.10185 -0.00161 21 9 H 1S 0.03885 -0.05762 -0.01738 -0.01980 0.00787 22 10 H 1S -0.01177 0.01607 0.00319 0.01970 0.08159 23 11 C 1S 0.00406 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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 H 1S 0.84809 12 6 H 1S 0.00000 0.86267 13 7 C 1S 0.00000 0.00000 1.10142 14 1PX 0.00000 0.00000 0.00000 1.01274 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98222 16 1PZ 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 1PZ 1.04523 17 8 C 1S 0.00000 1.10183 18 1PX 0.00000 0.00000 1.00097 19 1PY 0.00000 0.00000 0.00000 0.99901 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.04989 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 0.86311 22 10 H 1S 0.00000 0.86241 23 11 C 1S 0.00000 0.00000 1.11793 24 1PX 0.00000 0.00000 0.00000 1.02477 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02449 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 1.11623 27 12 H 1S 0.00000 0.86158 28 13 H 1S 0.00000 0.00000 0.85498 29 14 C 1S 0.00000 0.00000 0.00000 1.11854 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02456 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 1.02780 32 1PZ 0.00000 1.11737 33 15 H 1S 0.00000 0.00000 0.85469 34 16 H 1S 0.00000 0.00000 0.00000 0.86177 Gross orbital populations: 1 1 1 C 1S 1.12357 2 1PX 0.98869 3 1PY 1.09212 4 1PZ 1.06749 5 2 H 1S 0.84858 6 3 H 1S 0.86349 7 4 C 1S 1.12359 8 1PX 0.99981 9 1PY 1.08781 10 1PZ 1.07056 11 5 H 1S 0.84809 12 6 H 1S 0.86267 13 7 C 1S 1.10142 14 1PX 1.01274 15 1PY 0.98222 16 1PZ 1.04523 17 8 C 1S 1.10183 18 1PX 1.00097 19 1PY 0.99901 20 1PZ 1.04989 21 9 H 1S 0.86311 22 10 H 1S 0.86241 23 11 C 1S 1.11793 24 1PX 1.02477 25 1PY 1.02449 26 1PZ 1.11623 27 12 H 1S 0.86158 28 13 H 1S 0.85498 29 14 C 1S 1.11854 30 1PX 1.02456 31 1PY 1.02780 32 1PZ 1.11737 33 15 H 1S 0.85469 34 16 H 1S 0.86177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.271869 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.848576 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.863490 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281765 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.848091 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862666 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.141606 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.151700 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.863114 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862413 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.283426 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861579 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.854980 0.000000 0.000000 0.000000 14 C 0.000000 4.288273 0.000000 0.000000 15 H 0.000000 0.000000 0.854687 0.000000 16 H 0.000000 0.000000 0.000000 0.861765 Mulliken charges: 1 1 C -0.271869 2 H 0.151424 3 H 0.136510 4 C -0.281765 5 H 0.151909 6 H 0.137334 7 C -0.141606 8 C -0.151700 9 H 0.136886 10 H 0.137587 11 C -0.283426 12 H 0.138421 13 H 0.145020 14 C -0.288273 15 H 0.145313 16 H 0.138235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.016065 4 C 0.007478 7 C -0.004719 8 C -0.014113 11 C 0.000015 14 C -0.004725 APT charges: 1 1 C -0.271869 2 H 0.151424 3 H 0.136510 4 C -0.281765 5 H 0.151909 6 H 0.137334 7 C -0.141606 8 C -0.151700 9 H 0.136886 10 H 0.137587 11 C -0.283426 12 H 0.138421 13 H 0.145020 14 C -0.288273 15 H 0.145313 16 H 0.138235 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.016065 4 C 0.007478 7 C -0.004719 8 C -0.014113 11 C 0.000015 14 C -0.004725 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3988 Y= -0.0237 Z= 0.1450 Tot= 0.4250 N-N= 1.438844282106D+02 E-N=-2.457648905942D+02 KE=-2.102898467027D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059446 -1.075488 2 O -0.956043 -0.973469 3 O -0.931255 -0.943205 4 O -0.805345 -0.817104 5 O -0.752356 -0.778187 6 O -0.658752 -0.680979 7 O -0.620483 -0.612971 8 O -0.588892 -0.586499 9 O -0.534527 -0.501216 10 O -0.514321 -0.491175 11 O -0.505373 -0.504269 12 O -0.461105 -0.480037 13 O -0.457898 -0.450313 14 O -0.439638 -0.447388 15 O -0.428835 -0.458814 16 O -0.334089 -0.358714 17 O -0.328044 -0.354666 18 V 0.016346 -0.261874 19 V 0.035483 -0.252936 20 V 0.094942 -0.219013 21 V 0.179555 -0.173504 22 V 0.194934 -0.197230 23 V 0.209943 -0.237563 24 V 0.213792 -0.156555 25 V 0.216674 -0.201335 26 V 0.219490 -0.169047 27 V 0.222875 -0.243990 28 V 0.228662 -0.244782 29 V 0.236272 -0.239136 30 V 0.236750 -0.194713 31 V 0.239177 -0.204670 32 V 0.245693 -0.211842 33 V 0.245883 -0.216720 34 V 0.249179 -0.209065 Total kinetic energy from orbitals=-2.102898467027D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 44.544 1.708 57.909 11.051 -1.813 25.564 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 -0.013993955 0.007968152 0.006240974 2 1 0.000049857 0.000039881 0.000079896 3 1 -0.000004658 0.000016916 -0.000024212 4 6 -0.013332148 -0.003173726 0.005121568 5 1 -0.000003105 -0.000015056 -0.000018333 6 1 0.000001002 -0.000009744 0.000003381 7 6 -0.000041011 0.000002432 -0.000082742 8 6 -0.000032632 0.000009940 -0.000016068 9 1 -0.000000474 -0.000007376 0.000014514 10 1 0.000028316 0.000005516 -0.000017685 11 6 0.013896378 -0.007935854 -0.006170583 12 1 -0.000024463 -0.000018822 -0.000071107 13 1 0.000019023 0.000004075 0.000028699 14 6 0.013396086 0.003073245 -0.005009730 15 1 -0.000001607 0.000008401 -0.000021179 16 1 0.000043391 0.000032020 -0.000057394 ------------------------------------------------------------------- Cartesian Forces: Max 0.013993955 RMS 0.004610945 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012669940 RMS 0.001870082 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.03575 0.00169 0.00633 0.00722 0.00963 Eigenvalues --- 0.01176 0.01237 0.01688 0.01803 0.01991 Eigenvalues --- 0.02032 0.02442 0.02449 0.02539 0.02857 Eigenvalues --- 0.03143 0.03770 0.03789 0.04065 0.04110 Eigenvalues --- 0.04396 0.04942 0.05577 0.05633 0.08297 Eigenvalues --- 0.10715 0.10933 0.12312 0.22336 0.22428 Eigenvalues --- 0.24395 0.24714 0.26437 0.26921 0.26964 Eigenvalues --- 0.27249 0.27389 0.27736 0.39569 0.58753 Eigenvalues --- 0.59158 0.67413 Eigenvectors required to have negative eigenvalues: R4 R9 D50 D54 D4 1 -0.53508 -0.51705 0.17671 -0.17669 -0.17385 D23 D5 D24 D44 D57 1 0.16705 -0.14777 0.14130 0.13616 -0.12908 RFO step: Lambda0=6.637718685D-03 Lambda=-2.13591932D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.912 Iteration 1 RMS(Cart)= 0.02183602 RMS(Int)= 0.00114774 Iteration 2 RMS(Cart)= 0.00084405 RMS(Int)= 0.00069162 Iteration 3 RMS(Cart)= 0.00000076 RMS(Int)= 0.00069162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05216 0.00009 0.00000 0.00006 0.00032 2.05248 R2 2.04565 0.00002 0.00000 0.00054 0.00054 2.04619 R3 2.57836 0.00055 0.00000 0.02853 0.02868 2.60703 R4 4.04085 0.01267 0.00000 -0.10865 -0.10881 3.93204 R5 4.19191 0.00395 0.00000 0.09226 0.09223 4.28414 R6 2.05007 0.00011 0.00000 0.00024 0.00065 2.05072 R7 2.04385 0.00001 0.00000 0.00065 0.00065 2.04449 R8 2.57422 0.00067 0.00000 0.02880 0.02894 2.60316 R9 4.14631 0.01113 0.00000 -0.15323 -0.15342 3.99289 R10 4.18130 0.00344 0.00000 0.08926 0.08923 4.27053 R11 2.70496 0.00111 0.00000 -0.03760 -0.03731 2.66765 R12 2.06011 -0.00001 0.00000 -0.00082 -0.00082 2.05929 R13 2.05920 0.00000 0.00000 -0.00062 -0.00062 2.05858 R14 2.04761 -0.00033 0.00000 -0.00045 -0.00060 2.04701 R15 2.04828 -0.00002 0.00000 0.00047 0.00047 2.04875 R16 2.57731 -0.00103 0.00000 0.03214 0.03186 2.60917 R17 2.04566 0.00001 0.00000 0.00091 0.00091 2.04657 R18 2.04486 -0.00034 0.00000 -0.00002 -0.00014 2.04472 A1 1.97723 -0.00014 0.00000 -0.00111 -0.00221 1.97502 A2 2.13619 0.00038 0.00000 -0.01185 -0.01395 2.12224 A3 1.47733 -0.00223 0.00000 0.06269 0.06306 1.54039 A4 2.12085 0.00005 0.00000 -0.01298 -0.01340 2.10745 A5 1.77747 0.00000 0.00000 0.00163 0.00159 1.77907 A6 1.74034 0.00116 0.00000 0.01568 0.01595 1.75629 A7 1.45796 0.00251 0.00000 -0.05639 -0.05604 1.40192 A8 1.97787 -0.00010 0.00000 0.00096 0.00034 1.97821 A9 2.14308 0.00017 0.00000 -0.01307 -0.01635 2.12672 A10 1.44716 -0.00196 0.00000 0.07319 0.07378 1.52094 A11 2.12494 0.00009 0.00000 -0.01266 -0.01309 2.11186 A12 1.79360 -0.00024 0.00000 -0.01417 -0.01435 1.77925 A13 1.71797 0.00143 0.00000 0.02704 0.02751 1.74548 A14 1.49582 0.00223 0.00000 -0.07017 -0.06953 1.42629 A15 2.11466 0.00034 0.00000 -0.01018 -0.01059 2.10408 A16 2.10731 -0.00020 0.00000 -0.00955 -0.00940 2.09791 A17 2.04784 -0.00010 0.00000 0.01770 0.01788 2.06572 A18 2.11188 0.00025 0.00000 -0.00930 -0.00968 2.10220 A19 2.10776 -0.00013 0.00000 -0.00992 -0.00974 2.09802 A20 2.04934 -0.00009 0.00000 0.01737 0.01753 2.06688 A21 1.53000 -0.00149 0.00000 0.03802 0.03828 1.56829 A22 1.53901 0.00094 0.00000 0.05159 0.05215 1.59116 A23 1.91830 -0.00055 0.00000 0.00277 0.00260 1.92090 A24 1.99250 0.00004 0.00000 -0.00002 -0.00251 1.98999 A25 2.12231 0.00091 0.00000 -0.01356 -0.01428 2.10803 A26 2.11811 -0.00057 0.00000 -0.01656 -0.01801 2.10010 A27 1.40856 0.00186 0.00000 -0.03025 -0.03060 1.37797 A28 1.91792 -0.00049 0.00000 -0.00099 -0.00122 1.91670 A29 1.51329 0.00091 0.00000 0.05857 0.05924 1.57254 A30 1.51348 -0.00132 0.00000 0.04460 0.04486 1.55834 A31 2.12381 -0.00061 0.00000 -0.01668 -0.01834 2.10546 A32 2.12783 0.00081 0.00000 -0.01440 -0.01511 2.11271 A33 1.99437 0.00006 0.00000 0.00243 -0.00088 1.99349 A34 1.43196 0.00166 0.00000 -0.03859 -0.03879 1.39317 D1 -1.34985 0.00012 0.00000 -0.03349 -0.03356 -1.38341 D2 2.11855 -0.00083 0.00000 0.05260 0.05247 2.17102 D3 0.40605 -0.00081 0.00000 -0.00535 -0.00506 0.40099 D4 -0.50726 0.00116 0.00000 -0.10185 -0.10140 -0.60866 D5 2.81932 0.00098 0.00000 -0.09178 -0.09159 2.72773 D6 2.98752 0.00016 0.00000 -0.01097 -0.01096 2.97656 D7 0.03091 -0.00003 0.00000 -0.00091 -0.00114 0.02977 D8 1.06002 -0.00070 0.00000 -0.01893 -0.01869 1.04133 D9 -1.89659 -0.00089 0.00000 -0.00886 -0.00887 -1.90546 D10 -0.93423 0.00058 0.00000 -0.00249 -0.00194 -0.93617 D11 -2.92876 0.00052 0.00000 0.00261 0.00256 -2.92620 D12 1.21053 0.00086 0.00000 -0.00121 -0.00083 1.20970 D13 1.03291 0.00002 0.00000 0.00815 0.00860 1.04151 D14 -0.96161 -0.00004 0.00000 0.01324 0.01310 -0.94852 D15 -3.10551 0.00030 0.00000 0.00942 0.00971 -3.09580 D16 -3.06349 0.00052 0.00000 0.00061 0.00075 -3.06275 D17 1.22517 0.00045 0.00000 0.00570 0.00524 1.23041 D18 -0.91873 0.00080 0.00000 0.00188 0.00185 -0.91688 D19 -0.90496 -0.00115 0.00000 0.03602 0.03612 -0.86884 D20 1.36325 -0.00038 0.00000 0.01792 0.01820 1.38145 D21 -2.06426 0.00024 0.00000 -0.07651 -0.07623 -2.14048 D22 -0.39759 0.00069 0.00000 0.00301 0.00265 -0.39493 D23 0.48070 -0.00110 0.00000 0.10988 0.10929 0.58999 D24 -2.84052 -0.00081 0.00000 0.09807 0.09771 -2.74281 D25 -2.97038 -0.00045 0.00000 0.00980 0.00982 -2.96056 D26 -0.00842 -0.00016 0.00000 -0.00201 -0.00176 -0.01017 D27 -1.03728 0.00032 0.00000 0.00667 0.00638 -1.03090 D28 1.92468 0.00061 0.00000 -0.00514 -0.00520 1.91948 D29 -1.23193 -0.00081 0.00000 0.00631 0.00560 -1.22633 D30 2.91161 -0.00043 0.00000 0.00143 0.00132 2.91293 D31 0.91212 -0.00054 0.00000 0.00821 0.00731 0.91943 D32 3.08966 -0.00034 0.00000 -0.00945 -0.00962 3.08004 D33 0.95001 0.00003 0.00000 -0.01433 -0.01390 0.93611 D34 -1.04948 -0.00007 0.00000 -0.00755 -0.00791 -1.05739 D35 0.90131 -0.00091 0.00000 -0.00127 -0.00090 0.90041 D36 -1.23834 -0.00053 0.00000 -0.00615 -0.00518 -1.24351 D37 3.04536 -0.00063 0.00000 0.00063 0.00081 3.04617 D38 0.90541 0.00093 0.00000 -0.03776 -0.03842 0.86700 D39 0.00716 -0.00003 0.00000 -0.00102 -0.00112 0.00604 D40 2.96976 0.00015 0.00000 -0.01346 -0.01350 2.95626 D41 -2.96070 -0.00029 0.00000 0.01300 0.01290 -2.94780 D42 0.00190 -0.00012 0.00000 0.00056 0.00052 0.00241 D43 0.40843 -0.00080 0.00000 -0.00403 -0.00463 0.40379 D44 1.92603 -0.00044 0.00000 0.06978 0.06974 1.99577 D45 -1.54683 0.00063 0.00000 -0.02916 -0.02923 -1.57606 D46 0.00823 0.00002 0.00000 0.00073 0.00071 0.00894 D47 1.73109 0.00055 0.00000 0.06630 0.06593 1.79702 D48 -1.71673 0.00165 0.00000 -0.04838 -0.04803 -1.76476 D49 1.75178 -0.00181 0.00000 0.04435 0.04403 1.79581 D50 -2.80854 -0.00128 0.00000 0.10992 0.10925 -2.69929 D51 0.02682 -0.00018 0.00000 -0.00476 -0.00471 0.02211 D52 -1.74472 -0.00051 0.00000 -0.05852 -0.05817 -1.80290 D53 -0.02186 0.00002 0.00000 0.00704 0.00704 -0.01482 D54 2.81350 0.00112 0.00000 -0.10763 -0.10691 2.70659 D55 -0.39901 0.00070 0.00000 0.00016 0.00108 -0.39792 D56 1.54618 -0.00059 0.00000 0.02519 0.02546 1.57164 D57 -1.88067 0.00031 0.00000 -0.08451 -0.08435 -1.96502 Item Value Threshold Converged? Maximum Force 0.012670 0.000450 NO RMS Force 0.001870 0.000300 NO Maximum Displacement 0.083392 0.001800 NO RMS Displacement 0.021937 0.001200 NO Predicted change in Energy= 2.597879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.022880 0.781155 -0.006405 2 1 0 -1.783531 0.367371 0.968870 3 1 0 -1.747973 1.823745 -0.105803 4 6 0 -2.463302 -1.995141 -0.020312 5 1 0 -2.100473 -1.684869 0.954230 6 1 0 -2.505524 -3.069584 -0.139877 7 6 0 -3.223935 -1.162776 -0.811638 8 6 0 -3.006281 0.231977 -0.803008 9 1 0 -3.874839 -1.580311 -1.579426 10 1 0 -3.498706 0.838314 -1.562322 11 6 0 -0.338212 -0.181519 -0.757843 12 1 0 0.267999 0.287928 0.007346 13 1 0 -0.399539 0.383910 -1.680836 14 6 0 -0.536342 -1.547931 -0.762859 15 1 0 -0.768317 -2.068534 -1.683750 16 1 0 -0.108597 -2.176701 0.006846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086124 0.000000 3 H 1.082796 1.810307 0.000000 4 C 2.811047 2.649912 3.886245 0.000000 5 H 2.647662 2.076622 3.682160 1.085193 0.000000 6 H 3.883162 3.682832 4.951738 1.081899 1.810682 7 C 2.422767 2.754328 3.405287 1.377531 2.157089 8 C 1.379583 2.157081 2.145498 2.422291 2.753665 9 H 3.388313 3.828949 4.275830 2.143679 3.094950 10 H 2.145275 3.093630 2.481449 3.387968 3.828125 11 C 2.080747 2.317707 2.536467 2.889496 2.880421 12 H 2.343414 2.267072 2.536864 3.559940 3.224621 13 H 2.365747 2.989423 2.524307 3.560385 3.757206 14 C 2.864727 2.867533 3.642523 2.112947 2.326726 15 H 3.536685 3.741749 4.312711 2.376002 2.980063 16 H 3.523289 3.194244 4.324790 2.361850 2.259869 6 7 8 9 10 6 H 0.000000 7 C 2.145528 0.000000 8 C 3.404526 1.411660 0.000000 9 H 2.482993 1.089729 2.154439 0.000000 10 H 4.275679 2.154853 1.089351 2.447758 0.000000 11 C 3.663338 3.048468 2.700299 3.890932 3.417012 12 H 4.357406 3.868964 3.373532 4.813655 4.117626 13 H 4.328550 3.335410 2.754773 3.993264 3.134544 14 C 2.565387 2.715489 3.044714 3.437061 3.887018 15 H 2.530519 2.758810 3.328144 3.146382 3.989929 16 H 2.562036 3.376876 3.854110 4.129954 4.800567 11 12 13 14 15 11 C 0.000000 12 H 1.083230 0.000000 13 H 1.084152 1.817904 0.000000 14 C 1.380712 2.147221 2.143224 0.000000 15 H 2.145489 3.080044 2.480018 1.082996 0.000000 16 H 2.149005 2.493235 3.080527 1.082018 1.817978 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 -0.253635 1.422193 0.509023 2 1 0 0.023594 1.029837 1.483121 3 1 0 -0.057476 2.482003 0.405229 4 6 0 -0.487428 -1.379111 0.504418 5 1 0 -0.140667 -1.040263 1.475286 6 1 0 -0.450966 -2.454044 0.387394 7 6 0 -1.313987 -0.607415 -0.282269 8 6 0 -1.200116 0.799639 -0.278282 9 1 0 -1.938405 -1.074005 -1.043785 10 1 0 -1.742219 1.365862 -1.034722 11 6 0 1.491521 0.584854 -0.254390 12 1 0 2.067506 1.099898 0.504791 13 1 0 1.381018 1.141752 -1.177992 14 6 0 1.395051 -0.792483 -0.254982 15 1 0 1.194785 -1.331258 -1.172858 16 1 0 1.874399 -1.385836 0.512429 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4213664 3.8956279 2.4708451 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 144.2579170698 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999313 0.001083 -0.004262 -0.036802 Ang= 4.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112824297743 A.U. after 15 cycles NFock= 14 Conv=0.37D-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 0.005130750 0.001125471 0.001628031 2 1 -0.000477998 0.000132123 0.000566794 3 1 -0.000089381 0.000136888 0.000064743 4 6 0.005656993 -0.002543087 0.001360831 5 1 -0.000608915 -0.000050272 0.000687414 6 1 -0.000301036 -0.000175073 0.000194959 7 6 -0.001942727 0.006132031 -0.003244493 8 6 -0.003407606 -0.005188009 -0.003089364 9 1 -0.000396009 0.000079435 0.000278359 10 1 -0.000382760 0.000050128 0.000262499 11 6 -0.001318458 0.006725684 0.000768505 12 1 0.000829806 -0.000077228 0.000009088 13 1 0.000285472 0.000129206 -0.000237235 14 6 -0.004345778 -0.006084501 0.001125961 15 1 0.000400982 -0.000192884 -0.000372059 16 1 0.000966665 -0.000199911 -0.000004032 ------------------------------------------------------------------- Cartesian Forces: Max 0.006725684 RMS 0.002413058 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005932019 RMS 0.000989871 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.05944 0.00169 0.00682 0.00724 0.00962 Eigenvalues --- 0.01195 0.01306 0.01692 0.01814 0.02025 Eigenvalues --- 0.02062 0.02441 0.02498 0.02549 0.02854 Eigenvalues --- 0.03143 0.03769 0.03825 0.04064 0.04150 Eigenvalues --- 0.04383 0.04955 0.05576 0.05800 0.08317 Eigenvalues --- 0.10710 0.10931 0.12309 0.22331 0.22421 Eigenvalues --- 0.24374 0.24683 0.26434 0.26920 0.26963 Eigenvalues --- 0.27242 0.27386 0.27733 0.39308 0.58744 Eigenvalues --- 0.59147 0.67029 Eigenvectors required to have negative eigenvalues: R4 R9 D50 D54 D4 1 0.52784 0.52645 -0.17157 0.17085 0.16214 D23 D5 D24 D44 R11 1 -0.16076 0.14595 -0.14419 -0.12703 0.12639 RFO step: Lambda0=3.826410523D-04 Lambda=-2.35402445D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00723410 RMS(Int)= 0.00005874 Iteration 2 RMS(Cart)= 0.00004879 RMS(Int)= 0.00003882 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05248 0.00024 0.00000 -0.00068 -0.00066 2.05182 R2 2.04619 0.00010 0.00000 -0.00136 -0.00136 2.04483 R3 2.60703 0.00495 0.00000 0.00047 0.00048 2.60752 R4 3.93204 -0.00160 0.00000 0.05730 0.05731 3.98935 R5 4.28414 0.00003 0.00000 0.01314 0.01315 4.29729 R6 2.05072 0.00028 0.00000 0.00013 0.00012 2.05084 R7 2.04449 0.00016 0.00000 -0.00035 -0.00035 2.04415 R8 2.60316 0.00528 0.00000 0.00238 0.00240 2.60555 R9 3.99289 -0.00198 0.00000 0.02521 0.02519 4.01808 R10 4.27053 -0.00008 0.00000 0.02222 0.02223 4.29276 R11 2.66765 -0.00285 0.00000 -0.00062 -0.00059 2.66706 R12 2.05929 0.00001 0.00000 0.00018 0.00018 2.05948 R13 2.05858 0.00002 0.00000 0.00057 0.00057 2.05915 R14 2.04701 0.00038 0.00000 -0.00020 -0.00023 2.04677 R15 2.04875 0.00025 0.00000 -0.00108 -0.00108 2.04767 R16 2.60917 0.00593 0.00000 0.00102 0.00099 2.61016 R17 2.04657 0.00032 0.00000 0.00013 0.00013 2.04670 R18 2.04472 0.00046 0.00000 0.00091 0.00091 2.04562 A1 1.97502 -0.00006 0.00000 0.00308 0.00305 1.97807 A2 2.12224 -0.00016 0.00000 0.00303 0.00279 2.12503 A3 1.54039 0.00036 0.00000 -0.01537 -0.01534 1.52505 A4 2.10745 0.00013 0.00000 0.00345 0.00342 2.11087 A5 1.77907 0.00010 0.00000 0.00361 0.00363 1.78269 A6 1.75629 -0.00023 0.00000 -0.01093 -0.01092 1.74537 A7 1.40192 -0.00034 0.00000 0.01689 0.01694 1.41886 A8 1.97821 -0.00008 0.00000 0.00075 0.00075 1.97896 A9 2.12672 -0.00018 0.00000 0.00057 0.00054 2.12726 A10 1.52094 0.00047 0.00000 -0.00428 -0.00427 1.51667 A11 2.11186 0.00011 0.00000 0.00059 0.00061 2.11246 A12 1.77925 0.00015 0.00000 0.00485 0.00484 1.78409 A13 1.74548 -0.00020 0.00000 -0.00527 -0.00526 1.74022 A14 1.42629 -0.00044 0.00000 0.00360 0.00360 1.42989 A15 2.10408 0.00027 0.00000 0.00430 0.00429 2.10836 A16 2.09791 -0.00003 0.00000 -0.00112 -0.00115 2.09676 A17 2.06572 -0.00020 0.00000 -0.00124 -0.00127 2.06446 A18 2.10220 0.00032 0.00000 0.00548 0.00545 2.10765 A19 2.09802 -0.00005 0.00000 -0.00126 -0.00129 2.09672 A20 2.06688 -0.00022 0.00000 -0.00186 -0.00188 2.06499 A21 1.56829 0.00038 0.00000 -0.00340 -0.00340 1.56489 A22 1.59116 0.00002 0.00000 -0.01815 -0.01810 1.57306 A23 1.92090 -0.00018 0.00000 -0.00235 -0.00235 1.91855 A24 1.98999 -0.00003 0.00000 0.00308 0.00293 1.99292 A25 2.10803 -0.00008 0.00000 0.00148 0.00146 2.10949 A26 2.10010 0.00002 0.00000 0.00572 0.00557 2.10567 A27 1.37797 -0.00040 0.00000 0.00529 0.00529 1.38325 A28 1.91670 -0.00010 0.00000 0.00073 0.00071 1.91742 A29 1.57254 0.00009 0.00000 -0.00724 -0.00724 1.56530 A30 1.55834 0.00039 0.00000 0.00219 0.00220 1.56054 A31 2.10546 -0.00004 0.00000 0.00215 0.00213 2.10759 A32 2.11271 -0.00010 0.00000 -0.00123 -0.00122 2.11149 A33 1.99349 0.00000 0.00000 0.00077 0.00077 1.99426 A34 1.39317 -0.00043 0.00000 -0.00288 -0.00289 1.39028 D1 -1.38341 -0.00016 0.00000 -0.00145 -0.00139 -1.38481 D2 2.17102 0.00004 0.00000 -0.02609 -0.02606 2.14496 D3 0.40099 0.00010 0.00000 -0.00395 -0.00389 0.39709 D4 -0.60866 -0.00010 0.00000 0.02696 0.02701 -0.58165 D5 2.72773 -0.00037 0.00000 0.01305 0.01308 2.74081 D6 2.97656 0.00016 0.00000 0.00057 0.00060 2.97716 D7 0.02977 -0.00011 0.00000 -0.01334 -0.01334 0.01643 D8 1.04133 0.00015 0.00000 0.00236 0.00240 1.04373 D9 -1.90546 -0.00013 0.00000 -0.01155 -0.01154 -1.91700 D10 -0.93617 0.00000 0.00000 0.00443 0.00447 -0.93170 D11 -2.92620 0.00002 0.00000 0.00153 0.00158 -2.92462 D12 1.20970 0.00004 0.00000 0.00402 0.00405 1.21375 D13 1.04151 0.00003 0.00000 0.00445 0.00446 1.04597 D14 -0.94852 0.00005 0.00000 0.00156 0.00157 -0.94695 D15 -3.09580 0.00006 0.00000 0.00405 0.00404 -3.09176 D16 -3.06275 0.00012 0.00000 0.00532 0.00529 -3.05745 D17 1.23041 0.00014 0.00000 0.00243 0.00240 1.23282 D18 -0.91688 0.00015 0.00000 0.00492 0.00488 -0.91200 D19 -0.86884 0.00032 0.00000 -0.00456 -0.00445 -0.87328 D20 1.38145 0.00024 0.00000 0.00436 0.00436 1.38581 D21 -2.14048 -0.00017 0.00000 0.00973 0.00973 -2.13075 D22 -0.39493 -0.00013 0.00000 0.00090 0.00090 -0.39404 D23 0.58999 0.00018 0.00000 -0.01546 -0.01548 0.57451 D24 -2.74281 0.00047 0.00000 -0.00377 -0.00377 -2.74658 D25 -2.96056 -0.00030 0.00000 -0.00965 -0.00967 -2.97023 D26 -0.01017 -0.00001 0.00000 0.00203 0.00203 -0.00814 D27 -1.03090 -0.00021 0.00000 -0.00714 -0.00716 -1.03806 D28 1.91948 0.00008 0.00000 0.00455 0.00454 1.92403 D29 -1.22633 -0.00004 0.00000 0.00433 0.00430 -1.22203 D30 2.91293 -0.00001 0.00000 0.00493 0.00492 2.91785 D31 0.91943 -0.00001 0.00000 0.00407 0.00407 0.92350 D32 3.08004 -0.00006 0.00000 0.00428 0.00426 3.08430 D33 0.93611 -0.00003 0.00000 0.00489 0.00488 0.94100 D34 -1.05739 -0.00003 0.00000 0.00403 0.00403 -1.05336 D35 0.90041 -0.00015 0.00000 0.00388 0.00387 0.90428 D36 -1.24351 -0.00013 0.00000 0.00449 0.00449 -1.23903 D37 3.04617 -0.00012 0.00000 0.00363 0.00363 3.04981 D38 0.86700 -0.00037 0.00000 0.00474 0.00473 0.87172 D39 0.00604 -0.00002 0.00000 -0.00357 -0.00356 0.00248 D40 2.95626 0.00027 0.00000 0.01015 0.01018 2.96643 D41 -2.94780 -0.00032 0.00000 -0.01504 -0.01505 -2.96285 D42 0.00241 -0.00003 0.00000 -0.00133 -0.00132 0.00110 D43 0.40379 0.00008 0.00000 -0.00349 -0.00353 0.40027 D44 1.99577 0.00028 0.00000 -0.02485 -0.02488 1.97089 D45 -1.57606 0.00008 0.00000 0.00114 0.00111 -1.57495 D46 0.00894 -0.00003 0.00000 -0.00476 -0.00475 0.00419 D47 1.79702 0.00000 0.00000 -0.01235 -0.01236 1.78466 D48 -1.76476 -0.00041 0.00000 -0.00744 -0.00743 -1.77219 D49 1.79581 0.00029 0.00000 -0.00994 -0.00995 1.78586 D50 -2.69929 0.00031 0.00000 -0.01753 -0.01756 -2.71685 D51 0.02211 -0.00010 0.00000 -0.01262 -0.01263 0.00948 D52 -1.80290 0.00006 0.00000 0.01694 0.01698 -1.78592 D53 -0.01482 0.00008 0.00000 0.00936 0.00937 -0.00545 D54 2.70659 -0.00032 0.00000 0.01427 0.01430 2.72088 D55 -0.39792 -0.00010 0.00000 0.00073 0.00073 -0.39719 D56 1.57164 0.00001 0.00000 0.00272 0.00272 1.57435 D57 -1.96502 -0.00038 0.00000 0.00769 0.00769 -1.95733 Item Value Threshold Converged? Maximum Force 0.005932 0.000450 NO RMS Force 0.000990 0.000300 NO Maximum Displacement 0.027466 0.001800 NO RMS Displacement 0.007238 0.001200 NO Predicted change in Energy= 7.427874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034233 0.792016 -0.002219 2 1 0 -1.783224 0.372492 0.967268 3 1 0 -1.762507 1.834716 -0.101395 4 6 0 -2.467211 -1.997596 -0.017709 5 1 0 -2.099208 -1.684792 0.954153 6 1 0 -2.516188 -3.072055 -0.132800 7 6 0 -3.221395 -1.162234 -0.814241 8 6 0 -3.006426 0.232622 -0.805883 9 1 0 -3.874960 -1.579444 -1.580082 10 1 0 -3.503180 0.836686 -1.564624 11 6 0 -0.324125 -0.186498 -0.760288 12 1 0 0.277145 0.281994 0.009199 13 1 0 -0.398741 0.387481 -1.676324 14 6 0 -0.527675 -1.552636 -0.766883 15 1 0 -0.769999 -2.072078 -1.685845 16 1 0 -0.098524 -2.183639 0.000883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085776 0.000000 3 H 1.082079 1.811234 0.000000 4 C 2.823055 2.656187 3.897464 0.000000 5 H 2.655833 2.081450 3.689782 1.085259 0.000000 6 H 3.896200 3.689483 4.964416 1.081715 1.811032 7 C 2.426484 2.756355 3.408550 1.378799 2.158609 8 C 1.379839 2.158668 2.147170 2.426076 2.756311 9 H 3.391423 3.830719 4.278489 2.144206 3.096247 10 H 2.144974 3.095836 2.483354 3.391066 3.830565 11 C 2.111073 2.329354 2.566786 2.902467 2.887060 12 H 2.367007 2.274028 2.565805 3.567736 3.226180 13 H 2.375102 2.984224 2.536681 3.566253 3.755704 14 C 2.889952 2.879201 3.666311 2.126276 2.334341 15 H 3.554704 3.747206 4.331119 2.380915 2.981003 16 H 3.549859 3.210283 4.350457 2.376055 2.271631 6 7 8 9 10 6 H 0.000000 7 C 2.146881 0.000000 8 C 3.407971 1.411349 0.000000 9 H 2.483702 1.089827 2.153444 0.000000 10 H 4.278146 2.153638 1.089654 2.444616 0.000000 11 C 3.677679 3.057638 2.715231 3.901384 3.435150 12 H 4.367209 3.873452 3.383582 4.819828 4.132246 13 H 4.339866 3.333493 2.753483 3.995267 3.138758 14 C 2.581643 2.722276 3.054976 3.444754 3.898575 15 H 2.541866 2.756239 3.329802 3.145578 3.993230 16 H 2.579197 3.385266 3.865887 4.138354 4.812989 11 12 13 14 15 11 C 0.000000 12 H 1.083106 0.000000 13 H 1.083578 1.819048 0.000000 14 C 1.381235 2.148465 2.146569 0.000000 15 H 2.147294 3.084045 2.487439 1.083066 0.000000 16 H 2.149151 2.494101 3.084447 1.082497 1.818894 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 -0.323265 1.421444 0.511083 2 1 0 -0.021124 1.037086 1.480562 3 1 0 -0.171234 2.487661 0.406379 4 6 0 -0.439481 -1.399217 0.508586 5 1 0 -0.103533 -1.042729 1.477010 6 1 0 -0.367822 -2.472853 0.397782 7 6 0 -1.287429 -0.657554 -0.286402 8 6 0 -1.230833 0.752658 -0.284532 9 1 0 -1.894195 -1.149029 -1.046673 10 1 0 -1.796735 1.293639 -1.042450 11 6 0 1.481817 0.638349 -0.253815 12 1 0 2.030867 1.174907 0.510232 13 1 0 1.337857 1.196268 -1.171499 14 6 0 1.433344 -0.742035 -0.254099 15 1 0 1.245841 -1.289467 -1.169627 16 1 0 1.935159 -1.317355 0.513358 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3956780 3.8608285 2.4523896 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 144.0150781188 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999812 0.000790 0.001459 -0.019331 Ang= 2.22 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112855217345 A.U. after 14 cycles NFock= 13 Conv=0.45D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001594602 0.000171445 0.000113395 2 1 0.000012045 -0.000012615 -0.000078861 3 1 0.000080136 -0.000081036 -0.000081462 4 6 -0.001013845 0.000211515 0.000029364 5 1 0.000031755 0.000031862 -0.000013387 6 1 0.000065031 0.000013729 -0.000039794 7 6 0.000109985 -0.001121467 0.000350338 8 6 0.000626208 0.001162360 0.000549855 9 1 0.000055637 -0.000012023 -0.000050431 10 1 0.000062449 -0.000000366 -0.000052847 11 6 0.001015270 -0.001317662 -0.000499790 12 1 -0.000156763 0.000024701 -0.000010383 13 1 -0.000055472 -0.000018449 0.000077318 14 6 0.000909511 0.000944293 -0.000350998 15 1 -0.000059064 0.000016682 0.000040952 16 1 -0.000088283 -0.000012970 0.000016732 ------------------------------------------------------------------- Cartesian Forces: Max 0.001594602 RMS 0.000501054 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000862239 RMS 0.000188236 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07613 0.00199 0.00684 0.00727 0.00958 Eigenvalues --- 0.01191 0.01292 0.01702 0.01821 0.02023 Eigenvalues --- 0.02108 0.02474 0.02494 0.02566 0.02848 Eigenvalues --- 0.03139 0.03770 0.03835 0.04066 0.04219 Eigenvalues --- 0.04386 0.04949 0.05579 0.05822 0.08352 Eigenvalues --- 0.10719 0.10932 0.12310 0.22332 0.22423 Eigenvalues --- 0.24380 0.24686 0.26436 0.26921 0.26963 Eigenvalues --- 0.27246 0.27386 0.27733 0.39436 0.58741 Eigenvalues --- 0.59149 0.67085 Eigenvectors required to have negative eigenvalues: R4 R9 D50 D4 D54 1 -0.55775 -0.50706 0.16782 -0.16263 -0.16182 D23 D5 R11 D44 D24 1 0.14881 -0.14172 -0.13715 0.13442 0.12885 RFO step: Lambda0=2.663883527D-05 Lambda=-1.21425979D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00207777 RMS(Int)= 0.00000598 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000410 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05182 -0.00006 0.00000 -0.00015 -0.00015 2.05167 R2 2.04483 -0.00005 0.00000 -0.00008 -0.00008 2.04475 R3 2.60752 -0.00085 0.00000 0.00038 0.00038 2.60790 R4 3.98935 0.00086 0.00000 -0.00159 -0.00159 3.98776 R5 4.29729 0.00022 0.00000 0.00386 0.00386 4.30115 R6 2.05084 0.00001 0.00000 0.00032 0.00033 2.05117 R7 2.04415 -0.00001 0.00000 0.00019 0.00019 2.04434 R8 2.60555 -0.00056 0.00000 0.00125 0.00125 2.60680 R9 4.01808 0.00061 0.00000 -0.01475 -0.01475 4.00333 R10 4.29276 0.00014 0.00000 0.00400 0.00400 4.29676 R11 2.66706 0.00076 0.00000 -0.00040 -0.00040 2.66667 R12 2.05948 0.00001 0.00000 -0.00021 -0.00021 2.05926 R13 2.05915 0.00001 0.00000 -0.00007 -0.00007 2.05908 R14 2.04677 -0.00010 0.00000 -0.00028 -0.00028 2.04649 R15 2.04767 -0.00007 0.00000 -0.00019 -0.00019 2.04748 R16 2.61016 -0.00084 0.00000 0.00095 0.00095 2.61110 R17 2.04670 -0.00003 0.00000 0.00021 0.00021 2.04691 R18 2.04562 -0.00003 0.00000 0.00022 0.00022 2.04585 A1 1.97807 0.00002 0.00000 0.00022 0.00022 1.97829 A2 2.12503 0.00007 0.00000 -0.00050 -0.00050 2.12453 A3 1.52505 -0.00014 0.00000 0.00300 0.00300 1.52805 A4 2.11087 -0.00003 0.00000 -0.00022 -0.00022 2.11065 A5 1.78269 -0.00005 0.00000 -0.00167 -0.00167 1.78102 A6 1.74537 0.00007 0.00000 0.00005 0.00006 1.74543 A7 1.41886 0.00015 0.00000 -0.00264 -0.00264 1.41622 A8 1.97896 0.00001 0.00000 0.00002 0.00002 1.97899 A9 2.12726 0.00002 0.00000 -0.00151 -0.00153 2.12573 A10 1.51667 -0.00009 0.00000 0.00651 0.00652 1.52318 A11 2.11246 -0.00001 0.00000 -0.00084 -0.00084 2.11162 A12 1.78409 -0.00006 0.00000 -0.00312 -0.00312 1.78096 A13 1.74022 0.00008 0.00000 0.00277 0.00277 1.74299 A14 1.42989 0.00009 0.00000 -0.00673 -0.00672 1.42317 A15 2.10836 -0.00007 0.00000 -0.00139 -0.00139 2.10697 A16 2.09676 0.00002 0.00000 0.00012 0.00012 2.09688 A17 2.06446 0.00004 0.00000 0.00082 0.00082 2.06528 A18 2.10765 -0.00006 0.00000 -0.00116 -0.00116 2.10649 A19 2.09672 0.00001 0.00000 0.00018 0.00018 2.09690 A20 2.06499 0.00003 0.00000 0.00061 0.00061 2.06560 A21 1.56489 -0.00014 0.00000 -0.00012 -0.00012 1.56477 A22 1.57306 0.00002 0.00000 0.00203 0.00203 1.57509 A23 1.91855 0.00001 0.00000 -0.00026 -0.00026 1.91829 A24 1.99292 0.00000 0.00000 -0.00016 -0.00016 1.99276 A25 2.10949 0.00004 0.00000 0.00013 0.00013 2.10962 A26 2.10567 0.00000 0.00000 -0.00062 -0.00062 2.10505 A27 1.38325 0.00016 0.00000 0.00038 0.00038 1.38364 A28 1.91742 0.00002 0.00000 0.00010 0.00010 1.91751 A29 1.56530 0.00003 0.00000 0.00477 0.00477 1.57007 A30 1.56054 -0.00012 0.00000 0.00199 0.00199 1.56253 A31 2.10759 -0.00001 0.00000 -0.00125 -0.00126 2.10633 A32 2.11149 0.00003 0.00000 -0.00079 -0.00079 2.11070 A33 1.99426 0.00000 0.00000 -0.00061 -0.00063 1.99363 A34 1.39028 0.00013 0.00000 -0.00225 -0.00225 1.38803 D1 -1.38481 0.00006 0.00000 0.00024 0.00024 -1.38457 D2 2.14496 -0.00006 0.00000 0.00162 0.00162 2.14658 D3 0.39709 -0.00006 0.00000 -0.00028 -0.00028 0.39682 D4 -0.58165 0.00004 0.00000 -0.00519 -0.00519 -0.58683 D5 2.74081 0.00010 0.00000 -0.00287 -0.00287 2.73794 D6 2.97716 -0.00010 0.00000 -0.00380 -0.00379 2.97337 D7 0.01643 -0.00004 0.00000 -0.00147 -0.00147 0.01496 D8 1.04373 -0.00007 0.00000 -0.00167 -0.00167 1.04206 D9 -1.91700 -0.00001 0.00000 0.00065 0.00065 -1.91635 D10 -0.93170 0.00002 0.00000 0.00004 0.00004 -0.93167 D11 -2.92462 0.00002 0.00000 0.00021 0.00021 -2.92441 D12 1.21375 0.00001 0.00000 0.00007 0.00007 1.21382 D13 1.04597 0.00000 0.00000 0.00083 0.00083 1.04680 D14 -0.94695 0.00000 0.00000 0.00101 0.00101 -0.94594 D15 -3.09176 -0.00001 0.00000 0.00086 0.00086 -3.09090 D16 -3.05745 -0.00003 0.00000 0.00001 0.00001 -3.05745 D17 1.23282 -0.00003 0.00000 0.00018 0.00018 1.23300 D18 -0.91200 -0.00004 0.00000 0.00004 0.00004 -0.91196 D19 -0.87328 -0.00011 0.00000 0.00102 0.00102 -0.87226 D20 1.38581 -0.00007 0.00000 -0.00122 -0.00122 1.38459 D21 -2.13075 0.00000 0.00000 -0.00785 -0.00785 -2.13861 D22 -0.39404 0.00003 0.00000 -0.00062 -0.00062 -0.39466 D23 0.57451 -0.00004 0.00000 0.00817 0.00816 0.58268 D24 -2.74658 -0.00008 0.00000 0.00534 0.00533 -2.74125 D25 -2.97023 0.00003 0.00000 0.00120 0.00120 -2.96903 D26 -0.00814 -0.00001 0.00000 -0.00163 -0.00163 -0.00977 D27 -1.03806 0.00002 0.00000 -0.00105 -0.00105 -1.03912 D28 1.92403 -0.00003 0.00000 -0.00388 -0.00388 1.92014 D29 -1.22203 -0.00001 0.00000 0.00175 0.00174 -1.22028 D30 2.91785 -0.00001 0.00000 0.00106 0.00105 2.91890 D31 0.92350 -0.00002 0.00000 0.00176 0.00175 0.92525 D32 3.08430 0.00000 0.00000 0.00045 0.00045 3.08476 D33 0.94100 0.00000 0.00000 -0.00024 -0.00024 0.94076 D34 -1.05336 -0.00001 0.00000 0.00046 0.00046 -1.05290 D35 0.90428 0.00000 0.00000 0.00143 0.00143 0.90571 D36 -1.23903 0.00000 0.00000 0.00073 0.00074 -1.23828 D37 3.04981 -0.00001 0.00000 0.00143 0.00144 3.05125 D38 0.87172 0.00007 0.00000 -0.00183 -0.00184 0.86989 D39 0.00248 0.00000 0.00000 -0.00080 -0.00080 0.00168 D40 2.96643 -0.00007 0.00000 -0.00312 -0.00312 2.96332 D41 -2.96285 0.00004 0.00000 0.00205 0.00205 -2.96081 D42 0.00110 -0.00002 0.00000 -0.00027 -0.00027 0.00082 D43 0.40027 -0.00005 0.00000 -0.00040 -0.00040 0.39987 D44 1.97089 -0.00010 0.00000 0.00178 0.00178 1.97267 D45 -1.57495 0.00002 0.00000 -0.00004 -0.00004 -1.57499 D46 0.00419 -0.00002 0.00000 -0.00068 -0.00069 0.00350 D47 1.78466 0.00003 0.00000 0.00479 0.00479 1.78945 D48 -1.77219 0.00010 0.00000 -0.00288 -0.00288 -1.77507 D49 1.78586 -0.00016 0.00000 -0.00095 -0.00095 1.78492 D50 -2.71685 -0.00012 0.00000 0.00453 0.00453 -2.71232 D51 0.00948 -0.00004 0.00000 -0.00314 -0.00314 0.00634 D52 -1.78592 -0.00004 0.00000 -0.00277 -0.00277 -1.78869 D53 -0.00545 0.00000 0.00000 0.00270 0.00270 -0.00274 D54 2.72088 0.00008 0.00000 -0.00497 -0.00497 2.71592 D55 -0.39719 0.00003 0.00000 -0.00055 -0.00054 -0.39774 D56 1.57435 -0.00001 0.00000 0.00066 0.00067 1.57502 D57 -1.95733 0.00006 0.00000 -0.00669 -0.00668 -1.96401 Item Value Threshold Converged? Maximum Force 0.000862 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.011597 0.001800 NO RMS Displacement 0.002077 0.001200 NO Predicted change in Energy= 7.252647D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.034433 0.791900 -0.001700 2 1 0 -1.786092 0.373612 0.968919 3 1 0 -1.760655 1.833874 -0.102368 4 6 0 -2.463219 -1.995523 -0.018388 5 1 0 -2.100806 -1.682775 0.955783 6 1 0 -2.510051 -3.070075 -0.134463 7 6 0 -3.221079 -1.161539 -0.814018 8 6 0 -3.007504 0.233317 -0.805211 9 1 0 -3.873344 -1.580023 -1.580113 10 1 0 -3.503659 0.837531 -1.564170 11 6 0 -0.326013 -0.187542 -0.760038 12 1 0 0.275669 0.280388 0.009255 13 1 0 -0.398524 0.385630 -1.676630 14 6 0 -0.531089 -1.553959 -0.766596 15 1 0 -0.769854 -2.072650 -1.687045 16 1 0 -0.099797 -2.185132 -0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085698 0.000000 3 H 1.082034 1.811262 0.000000 4 C 2.820260 2.654445 3.894218 0.000000 5 H 2.654278 2.080371 3.688117 1.085432 0.000000 6 H 3.893417 3.687893 4.960982 1.081818 1.811276 7 C 2.425678 2.755856 3.407607 1.379459 2.158447 8 C 1.380041 2.158487 2.147185 2.425503 2.755832 9 H 3.391018 3.830258 4.278070 2.144779 3.095677 10 H 2.145232 3.095448 2.483471 3.390893 3.830156 11 C 2.110233 2.331528 2.564538 2.895944 2.886114 12 H 2.366080 2.276072 2.563668 3.561186 3.224525 13 H 2.376267 2.987377 2.535964 3.561268 3.755751 14 C 2.889318 2.881419 3.664757 2.118471 2.333923 15 H 3.556008 3.751144 4.330568 2.378624 2.984623 16 H 3.550428 3.213966 4.349866 2.371087 2.273749 6 7 8 9 10 6 H 0.000000 7 C 2.147060 0.000000 8 C 3.407310 1.411140 0.000000 9 H 2.483692 1.089715 2.153684 0.000000 10 H 4.277932 2.153801 1.089616 2.445709 0.000000 11 C 3.670199 3.054994 2.714693 3.898087 3.434361 12 H 4.359645 3.870940 3.383016 4.816797 4.131512 13 H 4.333443 3.332364 2.754877 3.993430 3.139860 14 C 2.571865 2.718876 3.054255 3.439935 3.897629 15 H 2.536465 2.756955 3.331995 3.144164 3.994739 16 H 2.571095 3.384193 3.866783 4.135524 4.813458 11 12 13 14 15 11 C 0.000000 12 H 1.082956 0.000000 13 H 1.083478 1.818742 0.000000 14 C 1.381735 2.148868 2.146565 0.000000 15 H 2.147083 3.083398 2.486189 1.083178 0.000000 16 H 2.149229 2.493963 3.083687 1.082615 1.818717 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 -0.349861 1.415251 0.510494 2 1 0 -0.043170 1.038245 1.481342 3 1 0 -0.215866 2.483612 0.403493 4 6 0 -0.408988 -1.404388 0.508820 5 1 0 -0.085190 -1.041701 1.479272 6 1 0 -0.314973 -2.476377 0.397780 7 6 0 -1.274360 -0.681272 -0.285625 8 6 0 -1.245755 0.729577 -0.284325 9 1 0 -1.870414 -1.185750 -1.045692 10 1 0 -1.821310 1.259464 -1.042756 11 6 0 1.467996 0.664648 -0.254407 12 1 0 2.007431 1.211519 0.508964 13 1 0 1.315579 1.218562 -1.173033 14 6 0 1.444094 -0.716881 -0.253638 15 1 0 1.270225 -1.267212 -1.170251 16 1 0 1.958934 -1.281969 0.512959 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3997093 3.8666850 2.4559820 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 144.0514167196 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 0.000347 -0.000192 -0.009396 Ang= 1.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112861302219 A.U. after 13 cycles NFock= 12 Conv=0.70D-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 -0.000055592 0.000043848 0.000039400 2 1 -0.000001507 0.000006169 -0.000008312 3 1 0.000005226 -0.000012478 -0.000012783 4 6 0.000265017 -0.000070519 -0.000004353 5 1 -0.000017102 -0.000003344 0.000030330 6 1 -0.000042754 -0.000019255 0.000030577 7 6 -0.000062764 0.000178879 -0.000124364 8 6 0.000006736 -0.000099226 -0.000022552 9 1 -0.000017177 0.000003016 0.000013818 10 1 -0.000011947 0.000005051 0.000011617 11 6 0.000102262 0.000100411 -0.000015012 12 1 -0.000001090 -0.000006592 -0.000000265 13 1 -0.000008892 0.000005019 0.000010838 14 6 -0.000230873 -0.000110547 0.000074694 15 1 0.000004516 -0.000003500 -0.000023635 16 1 0.000065940 -0.000016932 0.000000002 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265017 RMS 0.000071671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173433 RMS 0.000026222 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.07844 0.00176 0.00580 0.00679 0.00877 Eigenvalues --- 0.01161 0.01225 0.01703 0.01805 0.02019 Eigenvalues --- 0.02191 0.02444 0.02517 0.02583 0.02828 Eigenvalues --- 0.03133 0.03767 0.03836 0.04063 0.04261 Eigenvalues --- 0.04386 0.04942 0.05576 0.05821 0.08374 Eigenvalues --- 0.10721 0.10932 0.12309 0.22332 0.22422 Eigenvalues --- 0.24379 0.24681 0.26437 0.26920 0.26963 Eigenvalues --- 0.27247 0.27385 0.27731 0.39564 0.58707 Eigenvalues --- 0.59141 0.67101 Eigenvectors required to have negative eigenvalues: R4 R9 D50 D54 D4 1 -0.53889 -0.52702 0.16523 -0.16255 -0.15973 D23 R11 D5 D24 D44 1 0.15347 -0.13887 -0.13774 0.13237 0.12869 RFO step: Lambda0=1.308311458D-07 Lambda=-2.33082519D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00181982 RMS(Int)= 0.00000340 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05167 -0.00001 0.00000 -0.00025 -0.00025 2.05142 R2 2.04475 -0.00001 0.00000 -0.00022 -0.00022 2.04453 R3 2.60790 0.00002 0.00000 -0.00049 -0.00049 2.60741 R4 3.98776 0.00002 0.00000 0.00835 0.00835 3.99611 R5 4.30115 0.00002 0.00000 -0.00084 -0.00084 4.30032 R6 2.05117 0.00002 0.00000 0.00023 0.00023 2.05140 R7 2.04434 0.00002 0.00000 0.00019 0.00019 2.04453 R8 2.60680 0.00017 0.00000 0.00056 0.00056 2.60736 R9 4.00333 -0.00010 0.00000 -0.00721 -0.00721 3.99612 R10 4.29676 -0.00001 0.00000 0.00329 0.00329 4.30006 R11 2.66667 -0.00007 0.00000 0.00001 0.00001 2.66668 R12 2.05926 0.00000 0.00000 -0.00009 -0.00009 2.05917 R13 2.05908 0.00000 0.00000 0.00009 0.00009 2.05917 R14 2.04649 -0.00001 0.00000 -0.00029 -0.00030 2.04619 R15 2.04748 -0.00001 0.00000 -0.00028 -0.00028 2.04720 R16 2.61110 0.00012 0.00000 0.00001 0.00001 2.61111 R17 2.04691 0.00002 0.00000 0.00027 0.00027 2.04718 R18 2.04585 0.00004 0.00000 0.00033 0.00033 2.04618 A1 1.97829 0.00000 0.00000 0.00038 0.00038 1.97866 A2 2.12453 0.00001 0.00000 0.00061 0.00060 2.12513 A3 1.52805 -0.00001 0.00000 -0.00243 -0.00243 1.52563 A4 2.11065 0.00000 0.00000 0.00047 0.00046 2.11111 A5 1.78102 0.00000 0.00000 0.00007 0.00007 1.78109 A6 1.74543 0.00000 0.00000 -0.00131 -0.00131 1.74412 A7 1.41622 0.00001 0.00000 0.00342 0.00342 1.41964 A8 1.97899 -0.00001 0.00000 -0.00035 -0.00035 1.97864 A9 2.12573 -0.00001 0.00000 -0.00060 -0.00061 2.12512 A10 1.52318 0.00002 0.00000 0.00246 0.00246 1.52565 A11 2.11162 0.00000 0.00000 -0.00050 -0.00050 2.11112 A12 1.78096 0.00002 0.00000 0.00009 0.00009 1.78105 A13 1.74299 -0.00001 0.00000 0.00119 0.00120 1.74419 A14 1.42317 -0.00002 0.00000 -0.00346 -0.00346 1.41971 A15 2.10697 0.00000 0.00000 -0.00020 -0.00020 2.10676 A16 2.09688 0.00000 0.00000 0.00001 0.00000 2.09689 A17 2.06528 0.00000 0.00000 0.00018 0.00018 2.06546 A18 2.10649 0.00002 0.00000 0.00029 0.00029 2.10679 A19 2.09690 -0.00001 0.00000 -0.00003 -0.00003 2.09687 A20 2.06560 -0.00001 0.00000 -0.00014 -0.00014 2.06546 A21 1.56477 0.00001 0.00000 -0.00080 -0.00080 1.56397 A22 1.57509 -0.00001 0.00000 -0.00286 -0.00286 1.57223 A23 1.91829 -0.00001 0.00000 -0.00041 -0.00041 1.91788 A24 1.99276 0.00000 0.00000 0.00043 0.00042 1.99318 A25 2.10962 0.00000 0.00000 0.00058 0.00058 2.11020 A26 2.10505 0.00001 0.00000 0.00064 0.00064 2.10569 A27 1.38364 -0.00001 0.00000 0.00184 0.00184 1.38548 A28 1.91751 0.00001 0.00000 0.00038 0.00038 1.91789 A29 1.57007 0.00000 0.00000 0.00232 0.00232 1.57239 A30 1.56253 0.00002 0.00000 0.00139 0.00139 1.56392 A31 2.10633 -0.00001 0.00000 -0.00065 -0.00065 2.10568 A32 2.11070 0.00000 0.00000 -0.00050 -0.00050 2.11021 A33 1.99363 0.00000 0.00000 -0.00048 -0.00049 1.99314 A34 1.38803 -0.00002 0.00000 -0.00241 -0.00242 1.38561 D1 -1.38457 0.00000 0.00000 -0.00016 -0.00016 -1.38473 D2 2.14658 -0.00001 0.00000 -0.00412 -0.00412 2.14246 D3 0.39682 0.00000 0.00000 -0.00111 -0.00111 0.39571 D4 -0.58683 0.00001 0.00000 0.00219 0.00219 -0.58464 D5 2.73794 0.00000 0.00000 0.00146 0.00146 2.73940 D6 2.97337 -0.00001 0.00000 -0.00205 -0.00205 2.97132 D7 0.01496 -0.00002 0.00000 -0.00278 -0.00278 0.01218 D8 1.04206 0.00000 0.00000 -0.00140 -0.00140 1.04066 D9 -1.91635 -0.00001 0.00000 -0.00213 -0.00214 -1.91849 D10 -0.93167 0.00000 0.00000 0.00292 0.00292 -0.92875 D11 -2.92441 0.00000 0.00000 0.00248 0.00248 -2.92193 D12 1.21382 0.00000 0.00000 0.00312 0.00312 1.21694 D13 1.04680 0.00000 0.00000 0.00279 0.00279 1.04959 D14 -0.94594 0.00000 0.00000 0.00235 0.00235 -0.94359 D15 -3.09090 0.00000 0.00000 0.00299 0.00299 -3.08791 D16 -3.05745 0.00000 0.00000 0.00282 0.00282 -3.05463 D17 1.23300 0.00000 0.00000 0.00238 0.00238 1.23538 D18 -0.91196 0.00000 0.00000 0.00302 0.00302 -0.90894 D19 -0.87226 0.00000 0.00000 0.00104 0.00104 -0.87122 D20 1.38459 0.00002 0.00000 0.00016 0.00016 1.38475 D21 -2.13861 -0.00001 0.00000 -0.00389 -0.00389 -2.14249 D22 -0.39466 -0.00001 0.00000 -0.00099 -0.00099 -0.39564 D23 0.58268 0.00000 0.00000 0.00208 0.00208 0.58476 D24 -2.74125 0.00002 0.00000 0.00196 0.00196 -2.73929 D25 -2.96903 -0.00003 0.00000 -0.00223 -0.00223 -2.97127 D26 -0.00977 -0.00002 0.00000 -0.00236 -0.00236 -0.01213 D27 -1.03912 -0.00001 0.00000 -0.00149 -0.00149 -1.04060 D28 1.92014 0.00000 0.00000 -0.00161 -0.00161 1.91853 D29 -1.22028 0.00000 0.00000 0.00311 0.00311 -1.21718 D30 2.91890 0.00000 0.00000 0.00273 0.00273 2.92164 D31 0.92525 0.00000 0.00000 0.00324 0.00324 0.92849 D32 3.08476 0.00000 0.00000 0.00294 0.00294 3.08769 D33 0.94076 0.00000 0.00000 0.00256 0.00256 0.94332 D34 -1.05290 0.00000 0.00000 0.00307 0.00307 -1.04982 D35 0.90571 -0.00001 0.00000 0.00299 0.00299 0.90870 D36 -1.23828 0.00000 0.00000 0.00262 0.00262 -1.23567 D37 3.05125 -0.00001 0.00000 0.00313 0.00313 3.05437 D38 0.86989 -0.00002 0.00000 0.00114 0.00114 0.87103 D39 0.00168 -0.00001 0.00000 -0.00169 -0.00169 -0.00001 D40 2.96332 0.00001 0.00000 -0.00096 -0.00096 2.96235 D41 -2.96081 -0.00002 0.00000 -0.00155 -0.00155 -2.96236 D42 0.00082 -0.00001 0.00000 -0.00082 -0.00082 0.00000 D43 0.39987 0.00000 0.00000 -0.00108 -0.00108 0.39879 D44 1.97267 -0.00001 0.00000 -0.00457 -0.00457 1.96810 D45 -1.57499 0.00000 0.00000 -0.00022 -0.00022 -1.57521 D46 0.00350 -0.00001 0.00000 -0.00336 -0.00336 0.00015 D47 1.78945 -0.00001 0.00000 -0.00049 -0.00049 1.78896 D48 -1.77507 -0.00004 0.00000 -0.00513 -0.00513 -1.78020 D49 1.78492 -0.00001 0.00000 -0.00435 -0.00435 1.78056 D50 -2.71232 0.00000 0.00000 -0.00149 -0.00149 -2.71381 D51 0.00634 -0.00003 0.00000 -0.00613 -0.00613 0.00021 D52 -1.78869 0.00001 0.00000 0.00022 0.00022 -1.78847 D53 -0.00274 0.00001 0.00000 0.00309 0.00309 0.00035 D54 2.71592 -0.00002 0.00000 -0.00156 -0.00155 2.71437 D55 -0.39774 -0.00001 0.00000 -0.00099 -0.00099 -0.39872 D56 1.57502 0.00001 0.00000 0.00024 0.00024 1.57526 D57 -1.96401 -0.00002 0.00000 -0.00416 -0.00416 -1.96817 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006144 0.001800 NO RMS Displacement 0.001820 0.001200 NO Predicted change in Energy=-1.099953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036699 0.793891 -0.001506 2 1 0 -1.786913 0.375783 0.968673 3 1 0 -1.762484 1.835511 -0.103395 4 6 0 -2.460707 -1.994396 -0.018526 5 1 0 -2.099782 -1.681051 0.956142 6 1 0 -2.508262 -3.069155 -0.133336 7 6 0 -3.220309 -1.161316 -0.813955 8 6 0 -3.008162 0.233766 -0.805445 9 1 0 -3.872537 -1.580721 -1.579507 10 1 0 -3.504856 0.837183 -1.564755 11 6 0 -0.324749 -0.189416 -0.759192 12 1 0 0.275420 0.277268 0.011819 13 1 0 -0.397520 0.385721 -1.674356 14 6 0 -0.532423 -1.555437 -0.767395 15 1 0 -0.770874 -2.072216 -1.689170 16 1 0 -0.099595 -2.188383 -0.002884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081919 1.811280 0.000000 4 C 2.820393 2.654488 3.893958 0.000000 5 H 2.654507 2.080531 3.688170 1.085554 0.000000 6 H 3.893954 3.688138 4.961132 1.081919 1.811256 7 C 2.425663 2.755914 3.407510 1.379756 2.158459 8 C 1.379782 2.158498 2.147133 2.425624 2.755878 9 H 3.391042 3.830268 4.278069 2.145006 3.095519 10 H 2.145019 3.095557 2.483565 3.391004 3.830229 11 C 2.114652 2.333001 2.568557 2.892897 2.884110 12 H 2.369171 2.275631 2.567966 3.556370 3.219992 13 H 2.377380 2.985987 2.536324 3.558577 3.753501 14 C 2.892883 2.883971 3.667762 2.114655 2.333018 15 H 3.558804 3.753553 4.332240 2.377528 2.986081 16 H 3.556168 3.219614 4.355115 2.369118 2.275492 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 C 3.407479 1.411145 0.000000 9 H 2.483564 1.089665 2.153759 0.000000 10 H 4.278041 2.153756 1.089664 2.445744 0.000000 11 C 3.667741 3.054809 2.716971 3.898133 3.437429 12 H 4.355285 3.869308 3.384040 4.815598 4.133954 13 H 4.331991 3.331929 2.755639 3.993949 3.141873 14 C 2.568523 2.717026 3.054829 3.437517 3.898176 15 H 2.536341 2.755988 3.332263 3.142277 3.994338 16 H 2.567966 3.384015 3.869195 4.134015 4.815526 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083330 1.818735 0.000000 14 C 1.381741 2.149091 2.146829 0.000000 15 H 2.146816 3.083532 2.486175 1.083323 0.000000 16 H 2.149085 2.494051 3.083601 1.082791 1.818700 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 -0.379572 1.410197 0.509714 2 1 0 -0.064289 1.040230 1.480371 3 1 0 -0.265665 2.480570 0.400741 4 6 0 -0.379619 -1.410196 0.509656 5 1 0 -0.064414 -1.040302 1.480353 6 1 0 -0.265687 -2.480562 0.400637 7 6 0 -1.260320 -0.705564 -0.285067 8 6 0 -1.260297 0.705581 -0.285044 9 1 0 -1.846386 -1.222843 -1.044225 10 1 0 -1.846348 1.222901 -1.044182 11 6 0 1.456457 0.690864 -0.254036 12 1 0 1.983978 1.247091 0.510679 13 1 0 1.292874 1.243013 -1.171629 14 6 0 1.456487 -0.690877 -0.253929 15 1 0 1.293247 -1.243162 -1.171492 16 1 0 1.983869 -1.246959 0.510975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993611 3.8660838 2.4556531 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 144.0470455388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999954 0.000378 0.000013 -0.009597 Ang= 1.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860203667 A.U. after 13 cycles NFock= 12 Conv=0.66D-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 0.000020005 -0.000003945 -0.000003821 2 1 0.000006589 0.000001501 -0.000005680 3 1 -0.000006696 0.000004745 0.000006147 4 6 0.000031868 -0.000025327 0.000006558 5 1 0.000012073 -0.000000310 0.000000080 6 1 -0.000008758 -0.000004339 0.000005692 7 6 0.000008816 0.000076998 -0.000032351 8 6 -0.000001239 -0.000059607 -0.000015252 9 1 -0.000004223 0.000001787 0.000003380 10 1 -0.000005028 0.000000140 0.000004367 11 6 -0.000018170 0.000054075 0.000014430 12 1 -0.000001602 -0.000005198 0.000003663 13 1 0.000000206 0.000002854 -0.000003530 14 6 -0.000025507 -0.000043093 0.000013329 15 1 -0.000017475 -0.000003524 -0.000002242 16 1 0.000009142 0.000003242 0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076998 RMS 0.000020494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048824 RMS 0.000009014 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.07473 0.00176 0.00591 0.00651 0.00880 Eigenvalues --- 0.01154 0.01186 0.01703 0.01797 0.02019 Eigenvalues --- 0.02188 0.02428 0.02502 0.02597 0.02824 Eigenvalues --- 0.03132 0.03767 0.03828 0.04061 0.04251 Eigenvalues --- 0.04385 0.04928 0.05573 0.05752 0.08361 Eigenvalues --- 0.10724 0.10932 0.12309 0.22332 0.22422 Eigenvalues --- 0.24379 0.24679 0.26437 0.26920 0.26963 Eigenvalues --- 0.27248 0.27384 0.27731 0.39636 0.58704 Eigenvalues --- 0.59144 0.67163 Eigenvectors required to have negative eigenvalues: R9 R4 D50 D54 D4 1 -0.53360 -0.53236 0.16374 -0.16311 -0.16108 D23 D5 R11 D24 D44 1 0.15863 -0.13546 -0.13396 0.13236 0.12600 RFO step: Lambda0=2.335550339D-08 Lambda=-6.71449541D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012686 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60741 0.00001 0.00000 -0.00004 -0.00004 2.60738 R4 3.99611 -0.00002 0.00000 0.00014 0.00014 3.99625 R5 4.30032 -0.00001 0.00000 -0.00041 -0.00041 4.29991 R6 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R7 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R8 2.60736 0.00004 0.00000 0.00001 0.00001 2.60737 R9 3.99612 -0.00003 0.00000 0.00009 0.00009 3.99621 R10 4.30006 -0.00001 0.00000 -0.00025 -0.00025 4.29981 R11 2.66668 -0.00005 0.00000 -0.00007 -0.00007 2.66661 R12 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 0.00004 0.00000 0.00002 0.00002 2.61113 R17 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R18 2.04618 0.00001 0.00000 0.00001 0.00001 2.04619 A1 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97861 A2 2.12513 0.00000 0.00000 0.00008 0.00008 2.12521 A3 1.52563 0.00000 0.00000 -0.00022 -0.00022 1.52541 A4 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A5 1.78109 0.00001 0.00000 0.00024 0.00024 1.78133 A6 1.74412 -0.00001 0.00000 -0.00011 -0.00011 1.74401 A7 1.41964 0.00000 0.00000 0.00026 0.00026 1.41990 A8 1.97864 0.00000 0.00000 -0.00004 -0.00004 1.97860 A9 2.12512 0.00000 0.00000 0.00009 0.00009 2.12521 A10 1.52565 0.00000 0.00000 -0.00025 -0.00025 1.52539 A11 2.11112 0.00000 0.00000 0.00000 0.00000 2.11112 A12 1.78105 0.00001 0.00000 0.00028 0.00028 1.78132 A13 1.74419 -0.00001 0.00000 -0.00015 -0.00015 1.74404 A14 1.41971 0.00000 0.00000 0.00024 0.00024 1.41995 A15 2.10676 0.00001 0.00000 0.00008 0.00008 2.10684 A16 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A17 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A18 2.10679 0.00001 0.00000 0.00006 0.00006 2.10684 A19 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09685 A20 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A21 1.56397 0.00001 0.00000 0.00001 0.00001 1.56398 A22 1.57223 0.00000 0.00000 -0.00011 -0.00011 1.57213 A23 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A24 1.99318 0.00000 0.00000 0.00005 0.00005 1.99323 A25 2.11020 0.00000 0.00000 -0.00006 -0.00006 2.11014 A26 2.10569 0.00000 0.00000 0.00005 0.00005 2.10573 A27 1.38548 -0.00001 0.00000 0.00004 0.00004 1.38551 A28 1.91789 0.00000 0.00000 0.00002 0.00002 1.91791 A29 1.57239 -0.00001 0.00000 -0.00028 -0.00028 1.57210 A30 1.56392 0.00001 0.00000 0.00009 0.00009 1.56401 A31 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A32 2.11021 0.00000 0.00000 -0.00007 -0.00007 2.11013 A33 1.99314 0.00000 0.00000 0.00008 0.00008 1.99323 A34 1.38561 -0.00001 0.00000 -0.00009 -0.00009 1.38553 D1 -1.38473 -0.00001 0.00000 -0.00020 -0.00020 -1.38492 D2 2.14246 -0.00001 0.00000 -0.00029 -0.00029 2.14217 D3 0.39571 0.00000 0.00000 -0.00003 -0.00003 0.39568 D4 -0.58464 0.00001 0.00000 0.00033 0.00033 -0.58431 D5 2.73940 0.00000 0.00000 0.00012 0.00012 2.73951 D6 2.97132 0.00001 0.00000 0.00024 0.00024 2.97156 D7 0.01218 0.00000 0.00000 0.00002 0.00002 0.01220 D8 1.04066 0.00001 0.00000 0.00002 0.00002 1.04068 D9 -1.91849 0.00000 0.00000 -0.00020 -0.00020 -1.91869 D10 -0.92875 0.00000 0.00000 0.00017 0.00017 -0.92858 D11 -2.92193 0.00000 0.00000 0.00012 0.00012 -2.92181 D12 1.21694 0.00000 0.00000 0.00011 0.00011 1.21705 D13 1.04959 0.00000 0.00000 0.00008 0.00008 1.04967 D14 -0.94359 0.00000 0.00000 0.00003 0.00003 -0.94356 D15 -3.08791 0.00000 0.00000 0.00002 0.00002 -3.08789 D16 -3.05463 0.00000 0.00000 0.00013 0.00013 -3.05450 D17 1.23538 0.00000 0.00000 0.00008 0.00008 1.23546 D18 -0.90894 0.00000 0.00000 0.00007 0.00007 -0.90887 D19 -0.87122 0.00000 0.00000 0.00006 0.00006 -0.87116 D20 1.38475 0.00001 0.00000 0.00019 0.00019 1.38493 D21 -2.14249 0.00001 0.00000 0.00032 0.00032 -2.14217 D22 -0.39564 0.00000 0.00000 0.00000 0.00000 -0.39565 D23 0.58476 -0.00001 0.00000 -0.00044 -0.00044 0.58431 D24 -2.73929 0.00000 0.00000 -0.00022 -0.00022 -2.73951 D25 -2.97127 -0.00001 0.00000 -0.00030 -0.00030 -2.97157 D26 -0.01213 0.00000 0.00000 -0.00008 -0.00008 -0.01221 D27 -1.04060 -0.00001 0.00000 -0.00007 -0.00007 -1.04067 D28 1.91853 0.00000 0.00000 0.00016 0.00016 1.91869 D29 -1.21718 0.00000 0.00000 0.00001 0.00001 -1.21717 D30 2.92164 0.00000 0.00000 0.00006 0.00006 2.92169 D31 0.92849 0.00000 0.00000 -0.00003 -0.00003 0.92847 D32 3.08769 0.00000 0.00000 0.00009 0.00009 3.08778 D33 0.94332 0.00000 0.00000 0.00014 0.00014 0.94346 D34 -1.04982 0.00000 0.00000 0.00005 0.00005 -1.04977 D35 0.90870 0.00000 0.00000 0.00005 0.00005 0.90876 D36 -1.23567 0.00000 0.00000 0.00010 0.00010 -1.23557 D37 3.05437 0.00000 0.00000 0.00001 0.00001 3.05439 D38 0.87103 -0.00001 0.00000 0.00003 0.00003 0.87106 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 D40 2.96235 0.00001 0.00000 0.00023 0.00023 2.96258 D41 -2.96236 -0.00001 0.00000 -0.00021 -0.00021 -2.96257 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 D43 0.39879 0.00000 0.00000 -0.00002 -0.00002 0.39877 D44 1.96810 0.00000 0.00000 -0.00014 -0.00014 1.96796 D45 -1.57521 0.00000 0.00000 -0.00003 -0.00003 -1.57525 D46 0.00015 0.00000 0.00000 -0.00008 -0.00008 0.00007 D47 1.78896 -0.00001 0.00000 -0.00039 -0.00039 1.78857 D48 -1.78020 -0.00001 0.00000 -0.00017 -0.00017 -1.78037 D49 1.78056 0.00000 0.00000 -0.00009 -0.00009 1.78047 D50 -2.71381 -0.00001 0.00000 -0.00041 -0.00041 -2.71422 D51 0.00021 0.00000 0.00000 -0.00018 -0.00018 0.00003 D52 -1.78847 0.00000 0.00000 0.00002 0.00002 -1.78845 D53 0.00035 -0.00001 0.00000 -0.00030 -0.00030 0.00005 D54 2.71437 0.00000 0.00000 -0.00007 -0.00007 2.71430 D55 -0.39872 0.00000 0.00000 -0.00002 -0.00002 -0.39874 D56 1.57526 0.00000 0.00000 0.00004 0.00004 1.57530 D57 -1.96817 0.00000 0.00000 0.00025 0.00025 -1.96792 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-2.189466D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(5,16) 2.2755 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7609 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4119 -DE/DX = 0.0 ! ! A4 A(3,1,8) 120.9579 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.049 -DE/DX = 0.0 ! ! A6 A(8,1,11) 99.9307 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.3394 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.3677 -DE/DX = 0.0 ! ! A9 A(5,4,7) 121.7605 -DE/DX = 0.0 ! ! A10 A(5,4,14) 87.4131 -DE/DX = 0.0 ! ! A11 A(6,4,7) 120.9585 -DE/DX = 0.0 ! ! A12 A(6,4,14) 102.0466 -DE/DX = 0.0 ! ! A13 A(7,4,14) 99.9345 -DE/DX = 0.0 ! ! A14 A(4,5,16) 81.3435 -DE/DX = 0.0 ! ! A15 A(4,7,8) 120.7087 -DE/DX = 0.0 ! ! A16 A(4,7,9) 120.1428 -DE/DX = 0.0 ! ! A17 A(8,7,9) 118.342 -DE/DX = 0.0 ! ! A18 A(1,8,7) 120.7099 -DE/DX = 0.0 ! ! A19 A(1,8,10) 120.1418 -DE/DX = 0.0 ! ! A20 A(7,8,10) 118.3419 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.6092 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0823 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8864 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2009 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9058 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6469 -DE/DX = 0.0 ! ! A27 A(2,12,11) 79.382 -DE/DX = 0.0 ! ! A28 A(4,14,11) 109.8871 -DE/DX = 0.0 ! ! A29 A(4,14,15) 90.0911 -DE/DX = 0.0 ! ! A30 A(4,14,16) 89.6061 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6463 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9058 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.1988 -DE/DX = 0.0 ! ! A34 A(5,16,14) 79.3898 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3389 -DE/DX = 0.0 ! ! D2 D(8,1,2,12) 122.7541 -DE/DX = 0.0 ! ! D3 D(11,1,2,12) 22.6723 -DE/DX = 0.0 ! ! D4 D(2,1,8,7) -33.4974 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) 156.956 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 170.2442 -DE/DX = 0.0 ! ! D7 D(3,1,8,10) 0.6976 -DE/DX = 0.0 ! ! D8 D(11,1,8,7) 59.6252 -DE/DX = 0.0 ! ! D9 D(11,1,8,10) -109.9214 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -53.2133 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -167.4143 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7256 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 60.1371 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -54.0639 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.9241 -DE/DX = 0.0 ! ! D16 D(8,1,11,12) -175.0172 -DE/DX = 0.0 ! ! D17 D(8,1,11,13) 70.7818 -DE/DX = 0.0 ! ! D18 D(8,1,11,14) -52.0784 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) -49.9173 -DE/DX = 0.0 ! ! D20 D(6,4,5,16) 79.3403 -DE/DX = 0.0 ! ! D21 D(7,4,5,16) -122.7557 -DE/DX = 0.0 ! ! D22 D(14,4,5,16) -22.6687 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) 33.5042 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) -156.95 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -170.241 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -0.6952 -DE/DX = 0.0 ! ! D27 D(14,4,7,8) -59.6221 -DE/DX = 0.0 ! ! D28 D(14,4,7,9) 109.9237 -DE/DX = 0.0 ! ! D29 D(5,4,14,11) -69.739 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 167.3975 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 53.1987 -DE/DX = 0.0 ! ! D32 D(6,4,14,11) 176.9118 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 54.0483 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) -60.1504 -DE/DX = 0.0 ! ! D35 D(7,4,14,11) 52.0649 -DE/DX = 0.0 ! ! D36 D(7,4,14,15) -70.7986 -DE/DX = 0.0 ! ! D37 D(7,4,14,16) 175.0027 -DE/DX = 0.0 ! ! D38 D(4,5,16,14) 49.9061 -DE/DX = 0.0 ! ! D39 D(4,7,8,1) -0.0004 -DE/DX = 0.0 ! ! D40 D(4,7,8,10) 169.7304 -DE/DX = 0.0 ! ! D41 D(9,7,8,1) -169.7305 -DE/DX = 0.0 ! ! D42 D(9,7,8,10) 0.0003 -DE/DX = 0.0 ! ! D43 D(1,11,12,2) 22.8492 -DE/DX = 0.0 ! ! D44 D(13,11,12,2) 112.7637 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) -90.2531 -DE/DX = 0.0 ! ! D46 D(1,11,14,4) 0.0085 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) 102.4999 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) -101.9982 -DE/DX = 0.0 ! ! D49 D(12,11,14,4) 102.0187 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.4899 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0119 -DE/DX = 0.0 ! ! D52 D(13,11,14,4) -102.4715 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0199 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.5217 -DE/DX = 0.0 ! ! D55 D(4,14,16,5) -22.8451 -DE/DX = 0.0 ! ! D56 D(11,14,16,5) 90.2559 -DE/DX = 0.0 ! ! D57 D(15,14,16,5) -112.768 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.036699 0.793891 -0.001506 2 1 0 -1.786913 0.375783 0.968673 3 1 0 -1.762484 1.835511 -0.103395 4 6 0 -2.460707 -1.994396 -0.018526 5 1 0 -2.099782 -1.681051 0.956142 6 1 0 -2.508262 -3.069155 -0.133336 7 6 0 -3.220309 -1.161316 -0.813955 8 6 0 -3.008162 0.233766 -0.805445 9 1 0 -3.872537 -1.580721 -1.579507 10 1 0 -3.504856 0.837183 -1.564755 11 6 0 -0.324749 -0.189416 -0.759192 12 1 0 0.275420 0.277268 0.011819 13 1 0 -0.397520 0.385721 -1.674356 14 6 0 -0.532423 -1.555437 -0.767395 15 1 0 -0.770874 -2.072216 -1.689170 16 1 0 -0.099595 -2.188383 -0.002884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081919 1.811280 0.000000 4 C 2.820393 2.654488 3.893958 0.000000 5 H 2.654507 2.080531 3.688170 1.085554 0.000000 6 H 3.893954 3.688138 4.961132 1.081919 1.811256 7 C 2.425663 2.755914 3.407510 1.379756 2.158459 8 C 1.379782 2.158498 2.147133 2.425624 2.755878 9 H 3.391042 3.830268 4.278069 2.145006 3.095519 10 H 2.145019 3.095557 2.483565 3.391004 3.830229 11 C 2.114652 2.333001 2.568557 2.892897 2.884110 12 H 2.369171 2.275631 2.567966 3.556370 3.219992 13 H 2.377380 2.985987 2.536324 3.558577 3.753501 14 C 2.892883 2.883971 3.667762 2.114655 2.333018 15 H 3.558804 3.753553 4.332240 2.377528 2.986081 16 H 3.556168 3.219614 4.355115 2.369118 2.275492 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 C 3.407479 1.411145 0.000000 9 H 2.483564 1.089665 2.153759 0.000000 10 H 4.278041 2.153756 1.089664 2.445744 0.000000 11 C 3.667741 3.054809 2.716971 3.898133 3.437429 12 H 4.355285 3.869308 3.384040 4.815598 4.133954 13 H 4.331991 3.331929 2.755639 3.993949 3.141873 14 C 2.568523 2.717026 3.054829 3.437517 3.898176 15 H 2.536341 2.755988 3.332263 3.142277 3.994338 16 H 2.567966 3.384015 3.869195 4.134015 4.815526 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083330 1.818735 0.000000 14 C 1.381741 2.149091 2.146829 0.000000 15 H 2.146816 3.083532 2.486175 1.083323 0.000000 16 H 2.149085 2.494051 3.083601 1.082791 1.818700 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 -0.379572 1.410197 0.509714 2 1 0 -0.064289 1.040230 1.480371 3 1 0 -0.265665 2.480570 0.400741 4 6 0 -0.379619 -1.410196 0.509656 5 1 0 -0.064414 -1.040302 1.480353 6 1 0 -0.265687 -2.480562 0.400637 7 6 0 -1.260320 -0.705564 -0.285067 8 6 0 -1.260297 0.705581 -0.285044 9 1 0 -1.846386 -1.222843 -1.044225 10 1 0 -1.846348 1.222901 -1.044182 11 6 0 1.456457 0.690864 -0.254036 12 1 0 1.983978 1.247091 0.510679 13 1 0 1.292874 1.243013 -1.171629 14 6 0 1.456487 -0.690877 -0.253929 15 1 0 1.293247 -1.243162 -1.171492 16 1 0 1.983869 -1.246959 0.510975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993611 3.8660838 2.4556531 ********************************************************************** 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 -0.95268 -0.92621 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 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 -0.95268 -0.92621 -0.80595 -0.75185 1 1 C 1S 0.34935 -0.08929 0.47059 0.36867 -0.04135 2 1PX -0.04147 0.11784 -0.05604 0.05848 0.16479 3 1PY -0.09844 0.03982 0.01113 0.08495 0.02309 4 1PZ -0.05784 0.03545 -0.05757 0.12103 0.05066 5 2 H 1S 0.16152 -0.00777 0.17524 0.23629 0.03392 6 3 H 1S 0.12146 -0.01626 0.22681 0.21651 0.00738 7 4 C 1S 0.34938 -0.08940 -0.47057 0.36865 0.04135 8 1PX -0.04148 0.11785 0.05601 0.05849 -0.16479 9 1PY 0.09845 -0.03983 0.01115 -0.08496 0.02308 10 1PZ -0.05784 0.03547 0.05755 0.12104 -0.05068 11 5 H 1S 0.16153 -0.00781 -0.17524 0.23629 -0.03393 12 6 H 1S 0.12147 -0.01631 -0.22681 0.21650 -0.00737 13 7 C 1S 0.42075 -0.30407 -0.28778 -0.26965 0.18319 14 1PX 0.08920 0.01581 -0.08313 0.14989 -0.01600 15 1PY 0.06850 -0.06940 0.20466 -0.20394 -0.12116 16 1PZ 0.05899 -0.01163 -0.06469 0.17738 0.00871 17 8 C 1S 0.42074 -0.30399 0.28789 -0.26964 -0.18323 18 1PX 0.08919 0.01583 0.08313 0.14989 0.01602 19 1PY -0.06851 0.06946 0.20463 0.20394 -0.12113 20 1PZ 0.05899 -0.01161 0.06469 0.17739 -0.00871 21 9 H 1S 0.13871 -0.12364 -0.13516 -0.18308 0.11910 22 10 H 1S 0.13871 -0.12361 0.13521 -0.18307 -0.11912 23 11 C 1S 0.27706 0.50618 0.11931 -0.12799 0.40900 24 1PX -0.04592 0.04486 -0.03283 -0.05739 0.03695 25 1PY -0.06286 -0.14401 0.08519 0.08315 0.27843 26 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00322 27 12 H 1S 0.11321 0.21068 0.07932 -0.01903 0.28971 28 13 H 1S 0.11893 0.19664 0.08205 -0.05942 0.27195 29 14 C 1S 0.27706 0.50616 -0.11942 -0.12798 -0.40898 30 1PX -0.04592 0.04486 0.03281 -0.05739 -0.03698 31 1PY 0.06286 0.14402 0.08516 -0.08315 0.27844 32 1PZ 0.01255 -0.00512 -0.01093 0.06221 0.00317 33 15 H 1S 0.11892 0.19664 -0.08209 -0.05942 -0.27195 34 16 H 1S 0.11322 0.21067 -0.07936 -0.01902 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23981 -0.06010 -0.00925 -0.00422 -0.02878 2 1PX 0.14989 0.01541 0.08315 0.24083 -0.00980 3 1PY 0.11915 -0.34622 0.09871 0.04812 -0.04901 4 1PZ 0.25302 0.15539 0.15878 0.30685 -0.14791 5 2 H 1S 0.24393 0.14805 0.10460 0.23686 -0.10536 6 3 H 1S 0.18740 -0.26314 0.05770 0.03524 -0.03385 7 4 C 1S -0.23980 -0.06010 -0.00923 -0.00423 -0.02878 8 1PX -0.14989 0.01540 0.08314 0.24082 -0.00981 9 1PY 0.11916 0.34622 -0.09872 -0.04815 0.04910 10 1PZ -0.25301 0.15541 0.15881 0.30686 -0.14788 11 5 H 1S -0.24393 0.14805 0.10462 0.23686 -0.10533 12 6 H 1S -0.18740 -0.26315 0.05770 0.03525 -0.03391 13 7 C 1S 0.28061 -0.00137 0.02505 -0.01987 0.01979 14 1PX -0.07047 0.13019 -0.20762 -0.18655 0.14031 15 1PY -0.16663 0.29721 0.03802 0.28610 0.05533 16 1PZ -0.11743 0.23169 -0.13233 -0.16001 0.07094 17 8 C 1S -0.28061 -0.00137 0.02507 -0.01988 0.01977 18 1PX 0.07045 0.13018 -0.20763 -0.18653 0.14030 19 1PY -0.16663 -0.29721 -0.03800 -0.28610 -0.05534 20 1PZ 0.11742 0.23167 -0.13234 -0.16000 0.07092 21 9 H 1S 0.25963 -0.24391 0.13829 0.04721 -0.10230 22 10 H 1S -0.25963 -0.24391 0.13831 0.04718 -0.10230 23 11 C 1S -0.14379 -0.01031 -0.00302 -0.02075 -0.02208 24 1PX -0.03183 -0.00558 0.20018 -0.10976 0.11574 25 1PY -0.09366 -0.09577 0.04475 0.19085 0.56134 26 1PZ 0.04975 0.13626 0.42620 -0.22209 0.02985 27 12 H 1S -0.07764 0.02115 0.28219 -0.07452 0.25521 28 13 H 1S -0.12475 -0.11912 -0.24207 0.19878 0.17004 29 14 C 1S 0.14379 -0.01032 -0.00305 -0.02075 -0.02208 30 1PX 0.03187 -0.00560 0.20012 -0.10971 0.11577 31 1PY -0.09365 0.09579 -0.04466 -0.19089 -0.56133 32 1PZ -0.04970 0.13626 0.42623 -0.22206 0.02994 33 15 H 1S 0.12473 -0.11914 -0.24208 0.19877 0.17005 34 16 H 1S 0.07766 0.02116 0.28217 -0.07451 0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46231 -0.46105 -0.44020 -0.42925 1 1 C 1S -0.05072 0.00723 0.05265 -0.00575 0.01051 2 1PX 0.08760 0.31253 -0.11507 0.07440 -0.10571 3 1PY 0.48467 0.04642 0.01113 -0.32994 0.05665 4 1PZ -0.11767 -0.22732 -0.29387 0.03751 -0.23681 5 2 H 1S -0.18669 -0.09205 -0.20010 0.15860 -0.18440 6 3 H 1S 0.34736 0.08524 0.05340 -0.26971 0.06239 7 4 C 1S 0.05072 0.00682 -0.05272 -0.00571 -0.01049 8 1PX -0.08763 0.31340 0.11256 0.07419 0.10603 9 1PY 0.48463 -0.04631 0.01162 0.32988 0.05705 10 1PZ 0.11774 -0.22513 0.29567 0.03712 0.23672 11 5 H 1S 0.18670 -0.09056 0.20087 0.15829 0.18457 12 6 H 1S -0.34735 0.08483 -0.05419 -0.26962 -0.06268 13 7 C 1S 0.06367 -0.02285 0.06565 -0.04701 0.02023 14 1PX 0.14272 0.28360 -0.25234 0.04267 -0.14700 15 1PY 0.00405 0.18497 -0.02623 -0.38697 0.00521 16 1PZ 0.20135 -0.27684 -0.20564 -0.19841 -0.13773 17 8 C 1S -0.06368 -0.02336 -0.06549 -0.04696 -0.02030 18 1PX -0.14278 0.28548 0.25006 0.04238 0.14731 19 1PY 0.00406 -0.18517 -0.02458 0.38698 0.00555 20 1PZ -0.20134 -0.27529 0.20779 -0.19868 0.13726 21 9 H 1S -0.12693 -0.05352 0.27290 0.22228 0.16197 22 10 H 1S 0.12694 -0.05559 -0.27237 0.22260 -0.16173 23 11 C 1S -0.02240 -0.01003 0.00113 -0.00357 0.00031 24 1PX -0.00030 -0.30380 -0.11797 -0.16859 0.15831 25 1PY -0.00360 -0.03413 0.00196 0.10872 0.00103 26 1PZ -0.04546 0.18826 -0.27049 0.04913 0.37593 27 12 H 1S -0.03502 -0.02595 -0.20529 0.00873 0.28239 28 13 H 1S 0.02443 -0.09076 0.20011 0.03146 -0.27951 29 14 C 1S 0.02240 -0.01002 -0.00105 -0.00355 -0.00033 30 1PX 0.00030 -0.30278 0.12023 -0.16844 -0.15860 31 1PY -0.00351 0.03414 0.00169 -0.10873 0.00090 32 1PZ 0.04543 0.19062 0.26905 0.04947 -0.37580 33 15 H 1S -0.02443 -0.09256 -0.19936 0.03119 0.27947 34 16 H 1S 0.03498 -0.02411 0.20550 0.00900 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S 0.05756 0.04445 0.08131 -0.01822 -0.04926 2 1PX 0.46799 0.03514 0.47980 0.03023 -0.34796 3 1PY -0.16024 -0.03819 -0.14483 0.00642 0.09831 4 1PZ -0.26431 0.04255 -0.28358 -0.02149 0.17986 5 2 H 1S 0.00664 0.09704 -0.01203 -0.07276 0.01735 6 3 H 1S -0.04136 -0.00869 -0.00707 -0.00186 -0.02133 7 4 C 1S -0.05756 0.04446 0.08132 0.01822 0.04927 8 1PX -0.46798 0.03524 0.47980 -0.03024 0.34799 9 1PY -0.16027 0.03822 0.14485 0.00642 0.09834 10 1PZ 0.26427 0.04249 -0.28354 0.02149 -0.17984 11 5 H 1S -0.00663 0.09704 -0.01204 0.07277 -0.01736 12 6 H 1S 0.04137 -0.00870 -0.00707 0.00186 0.02134 13 7 C 1S -0.00048 -0.00640 0.00426 -0.01682 0.05373 14 1PX -0.20648 0.34188 -0.22885 0.34370 -0.30365 15 1PY -0.03531 0.02192 -0.04739 0.00933 -0.00288 16 1PZ 0.25407 -0.29672 0.20898 -0.29257 0.29848 17 8 C 1S 0.00049 -0.00640 0.00425 0.01682 -0.05374 18 1PX 0.20657 0.34184 -0.22887 -0.34370 0.30364 19 1PY -0.03533 -0.02191 0.04740 0.00932 -0.00287 20 1PZ -0.25414 -0.29666 0.20900 0.29257 -0.29847 21 9 H 1S -0.05378 0.00665 0.03357 0.01101 -0.00101 22 10 H 1S 0.05376 0.00663 0.03357 -0.01101 0.00102 23 11 C 1S -0.02554 -0.07512 -0.04538 0.07012 0.05850 24 1PX -0.21801 0.47726 0.21419 -0.48710 -0.34853 25 1PY -0.02271 -0.10002 -0.04216 0.07030 0.05635 26 1PZ 0.10890 -0.18577 -0.09088 0.19694 0.14648 27 12 H 1S -0.05225 -0.01012 -0.04857 -0.04308 0.00077 28 13 H 1S -0.07564 -0.02345 -0.04273 -0.03126 -0.00194 29 14 C 1S 0.02551 -0.07514 -0.04538 -0.07013 -0.05851 30 1PX 0.21812 0.47728 0.21420 0.48713 0.34857 31 1PY -0.02267 0.10002 0.04216 0.07031 0.05636 32 1PZ -0.10888 -0.18559 -0.09083 -0.19684 -0.14639 33 15 H 1S 0.07565 -0.02353 -0.04274 0.03132 0.00200 34 16 H 1S 0.05223 -0.01006 -0.04855 0.04304 -0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03954 -0.14403 0.02915 -0.01868 -0.14553 2 1PX 0.13013 0.22024 -0.00104 0.00920 0.10968 3 1PY 0.22584 0.08929 0.00199 0.03992 0.40402 4 1PZ 0.02701 0.31196 0.00548 -0.01828 -0.07968 5 2 H 1S 0.07514 -0.20590 -0.01947 0.03859 0.28591 6 3 H 1S -0.24688 0.04555 -0.02661 -0.02817 -0.29814 7 4 C 1S 0.03953 -0.14398 -0.02919 -0.01862 -0.14510 8 1PX -0.13013 0.22018 0.00107 0.00920 0.10931 9 1PY 0.22584 -0.08928 0.00189 -0.03992 -0.40391 10 1PZ -0.02699 0.31191 -0.00551 -0.01831 -0.08024 11 5 H 1S -0.07514 -0.20589 0.01955 0.03859 0.28615 12 6 H 1S 0.24689 0.04553 0.02654 -0.02824 -0.29840 13 7 C 1S 0.14344 0.07213 -0.00624 0.02407 0.24166 14 1PX -0.05717 0.29666 -0.00660 0.00116 0.07207 15 1PY 0.56926 -0.06229 -0.03703 -0.01716 -0.15069 16 1PZ -0.04737 0.29516 0.00634 0.00457 0.06952 17 8 C 1S -0.14343 0.07222 0.00629 0.02405 0.24235 18 1PX 0.05719 0.29671 0.00662 0.00117 0.07249 19 1PY 0.56926 0.06225 -0.03700 0.01727 0.15071 20 1PZ 0.04740 0.29520 -0.00632 0.00459 0.06981 21 9 H 1S 0.11073 0.31072 -0.01450 -0.02073 -0.16607 22 10 H 1S -0.11072 0.31069 0.01447 -0.02076 -0.16623 23 11 C 1S -0.01086 0.00309 -0.20521 -0.02464 -0.01618 24 1PX 0.00027 -0.01143 0.06793 -0.17227 0.00047 25 1PY 0.02357 0.00184 0.62747 -0.02211 -0.01615 26 1PZ -0.00050 -0.00453 -0.02664 -0.39928 0.04766 27 12 H 1S -0.00909 0.00538 -0.16492 0.41260 -0.02796 28 13 H 1S -0.00329 -0.00745 -0.16715 -0.36556 0.06326 29 14 C 1S 0.01086 0.00308 0.20516 -0.02516 -0.01615 30 1PX -0.00027 -0.01142 -0.06840 -0.17193 0.00048 31 1PY 0.02357 -0.00187 0.62751 0.02049 0.01620 32 1PZ 0.00051 -0.00453 0.02554 -0.39941 0.04764 33 15 H 1S 0.00330 -0.00746 0.16622 -0.36597 0.06323 34 16 H 1S 0.00908 0.00536 0.16594 0.41220 -0.02796 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21320 -0.16695 0.39966 0.00836 0.18662 2 1PX -0.23186 -0.01929 0.04585 -0.01071 0.05095 3 1PY -0.03836 0.11579 0.14264 0.01561 0.36971 4 1PZ -0.34149 -0.15120 0.14480 0.01121 -0.00781 5 2 H 1S 0.20170 0.31419 -0.32120 0.00304 -0.02472 6 3 H 1S -0.14877 -0.00133 -0.38439 -0.00036 -0.43423 7 4 C 1S -0.21342 0.16679 0.39971 -0.00846 -0.18665 8 1PX 0.23206 0.01922 0.04582 0.01070 -0.05093 9 1PY -0.03912 0.11596 -0.14258 0.01564 0.36976 10 1PZ 0.34142 0.15115 0.14481 -0.01122 0.00789 11 5 H 1S -0.20127 -0.31409 -0.32127 -0.00298 0.02468 12 6 H 1S 0.14820 0.00160 -0.38436 0.00045 0.43431 13 7 C 1S 0.35241 -0.34032 -0.00641 -0.07388 -0.15124 14 1PX 0.24880 0.13155 -0.05830 0.04245 -0.07865 15 1PY -0.03126 -0.05526 0.03319 0.00453 -0.28448 16 1PZ 0.17399 0.15564 -0.08050 0.07029 -0.10172 17 8 C 1S -0.35201 0.34027 -0.00618 0.07391 0.15132 18 1PX -0.24861 -0.13156 -0.05836 -0.04243 0.07861 19 1PY -0.03101 -0.05526 -0.03320 0.00456 -0.28441 20 1PZ -0.17382 -0.15565 -0.08060 -0.07029 0.10166 21 9 H 1S -0.04827 0.39981 -0.05166 0.11413 -0.11045 22 10 H 1S 0.04808 -0.39978 -0.05191 -0.11415 0.11031 23 11 C 1S 0.00716 -0.08895 0.09921 0.47085 0.02649 24 1PX 0.01921 -0.03853 0.02251 0.13207 -0.00505 25 1PY -0.00766 0.02370 0.06793 -0.03101 -0.04025 26 1PZ -0.00274 -0.01456 -0.01959 0.06243 -0.02921 27 12 H 1S -0.00315 0.07172 -0.07824 -0.40788 0.02352 28 13 H 1S -0.00440 0.03593 -0.10353 -0.25299 -0.01872 29 14 C 1S -0.00718 0.08890 0.09922 -0.47068 -0.02651 30 1PX -0.01922 0.03851 0.02254 -0.13205 0.00504 31 1PY -0.00764 0.02374 -0.06793 -0.03115 -0.04023 32 1PZ 0.00279 0.01454 -0.01959 -0.06247 0.02922 33 15 H 1S 0.00447 -0.03591 -0.10354 0.25281 0.01874 34 16 H 1S 0.00312 -0.07164 -0.07824 0.40772 -0.02350 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09238 0.00155 0.10179 0.31163 2 1PX -0.12655 -0.00446 0.04618 0.02340 3 1PY 0.14332 -0.02442 -0.01112 -0.08961 4 1PZ -0.22874 0.01065 0.05682 0.17359 5 2 H 1S 0.17203 -0.01645 -0.12827 -0.38431 6 3 H 1S -0.19924 0.02415 -0.06185 -0.10416 7 4 C 1S 0.09235 -0.00069 0.10172 -0.31173 8 1PX -0.12659 0.00484 0.04613 -0.02339 9 1PY -0.14319 -0.02437 0.01127 -0.08961 10 1PZ -0.22878 -0.01020 0.05686 -0.17363 11 5 H 1S 0.17206 0.01540 -0.12830 0.38441 12 6 H 1S -0.19912 -0.02470 -0.06166 0.10422 13 7 C 1S -0.29824 0.01272 0.01743 -0.06274 14 1PX 0.06805 0.01013 -0.03851 0.19798 15 1PY 0.24339 0.02366 -0.01498 0.05205 16 1PZ 0.12826 0.01385 -0.02863 0.26134 17 8 C 1S -0.29813 -0.01259 0.01757 0.06276 18 1PX 0.06808 -0.01044 -0.03851 -0.19795 19 1PY -0.24348 0.02377 0.01482 0.05208 20 1PZ 0.12828 -0.01408 -0.02862 -0.26131 21 9 H 1S 0.39642 0.01071 -0.05121 0.28377 22 10 H 1S 0.39641 -0.01110 -0.05125 -0.28376 23 11 C 1S -0.04493 0.10627 -0.35957 -0.06472 24 1PX -0.00374 -0.16414 -0.05156 0.01036 25 1PY -0.03313 -0.00652 -0.27292 -0.01614 26 1PZ 0.00748 -0.45095 0.04940 -0.00119 27 12 H 1S 0.04069 0.27231 0.33022 0.05592 28 13 H 1S 0.04551 -0.42484 0.37594 0.05659 29 14 C 1S -0.04499 -0.10926 -0.35887 0.06480 30 1PX -0.00378 0.16362 -0.05305 -0.01034 31 1PY 0.03311 -0.00417 0.27297 -0.01620 32 1PZ 0.00743 0.45139 0.04558 0.00119 33 15 H 1S 0.04550 0.42795 0.37251 -0.05665 34 16 H 1S 0.04076 -0.26956 0.33266 -0.05601 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03120 0.98518 3 1PY 0.03048 -0.00292 1.08813 4 1PZ 0.03544 0.02437 -0.04792 1.07116 5 2 H 1S 0.55216 0.24661 -0.30648 0.70779 0.85080 6 3 H 1S 0.55287 0.07293 0.80671 -0.10569 -0.00635 7 4 C 1S -0.03376 -0.04140 0.02947 0.01851 0.00452 8 1PX -0.04139 -0.22927 0.07230 0.12791 0.00086 9 1PY -0.02947 -0.07231 0.02700 0.04462 0.01641 10 1PZ 0.01850 0.12789 -0.04461 -0.11504 0.00241 11 5 H 1S 0.00452 0.00086 -0.01641 0.00241 0.04883 12 6 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.00060 13 7 C 1S -0.00277 0.00242 0.01311 -0.00891 -0.01653 14 1PX 0.00709 0.00220 -0.01876 0.01476 0.03883 15 1PY -0.00748 0.02567 0.01552 0.00069 -0.01707 16 1PZ -0.01580 0.02081 0.00113 -0.01489 -0.03441 17 8 C 1S 0.29852 -0.33407 -0.25606 -0.27034 0.00167 18 1PX 0.36413 0.19625 -0.34421 -0.51652 -0.02994 19 1PY 0.23879 -0.30668 -0.06643 -0.18070 -0.00606 20 1PZ 0.25174 -0.62760 -0.12761 0.07677 0.00070 21 9 H 1S 0.03981 -0.05913 -0.02666 -0.02000 0.00759 22 10 H 1S -0.01270 0.01420 0.00702 0.02011 0.07758 23 11 C 1S 0.01375 0.10904 -0.04830 -0.06671 0.00530 24 1PX -0.13458 -0.39989 0.14920 0.22202 -0.02222 25 1PY 0.01944 0.08582 -0.01736 -0.04992 -0.00135 26 1PZ 0.04807 0.17384 -0.05803 -0.09426 0.01233 27 12 H 1S -0.00044 0.02490 -0.00040 -0.01252 0.00607 28 13 H 1S 0.00666 0.01387 -0.00272 -0.01078 0.00107 29 14 C 1S -0.00427 0.00869 0.00408 -0.01254 -0.00851 30 1PX 0.03245 0.00865 -0.00736 0.01816 0.05383 31 1PY 0.00092 -0.02249 0.01019 0.01455 0.00734 32 1PZ -0.01397 -0.00302 0.00280 -0.00978 -0.01922 33 15 H 1S 0.00883 0.03342 -0.01343 -0.01842 0.00253 34 16 H 1S 0.00897 0.03439 -0.01419 -0.02079 0.00585 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.01343 1.12397 8 1PX 0.01322 0.03120 0.98517 9 1PY 0.00996 -0.03048 0.00292 1.08813 10 1PZ -0.00218 0.03544 0.02438 0.04792 1.07117 11 5 H 1S 0.00060 0.55216 0.24658 0.30644 0.70783 12 6 H 1S 0.00219 0.55286 0.07295 -0.80671 -0.10572 13 7 C 1S 0.04892 0.29853 -0.33408 0.25607 -0.27034 14 1PX -0.00309 0.36413 0.19628 0.34424 -0.51649 15 1PY 0.06705 -0.23881 0.30670 -0.06644 0.18071 16 1PZ 0.00972 0.25172 -0.62759 0.12759 0.07677 17 8 C 1S -0.01343 -0.00277 0.00242 -0.01311 -0.00891 18 1PX -0.01603 0.00709 0.00220 0.01876 0.01476 19 1PY -0.00251 0.00748 -0.02567 0.01551 -0.00068 20 1PZ -0.00267 -0.01580 0.02081 -0.00113 -0.01488 21 9 H 1S -0.01274 -0.01270 0.01420 -0.00702 0.02011 22 10 H 1S -0.01991 0.03981 -0.05913 0.02666 -0.02000 23 11 C 1S -0.00498 -0.00427 0.00869 -0.00408 -0.01254 24 1PX 0.00255 0.03244 0.00865 0.00736 0.01816 25 1PY 0.00107 -0.00092 0.02249 0.01019 -0.01455 26 1PZ -0.00025 -0.01397 -0.00302 -0.00280 -0.00979 27 12 H 1S 0.00681 0.00898 0.03442 0.01420 -0.02080 28 13 H 1S 0.00619 0.00882 0.03340 0.01342 -0.01840 29 14 C 1S 0.00903 0.01376 0.10906 0.04831 -0.06671 30 1PX 0.00545 -0.13460 -0.39994 -0.14923 0.22200 31 1PY 0.01367 -0.01944 -0.08583 -0.01737 0.04992 32 1PZ -0.00215 0.04804 0.17376 0.05800 -0.09419 33 15 H 1S -0.00233 0.00665 0.01386 0.00271 -0.01077 34 16 H 1S -0.00197 -0.00043 0.02490 0.00040 -0.01251 11 12 13 14 15 11 5 H 1S 0.85080 12 6 H 1S -0.00634 0.86534 13 7 C 1S 0.00168 -0.01343 1.10057 14 1PX -0.02994 -0.01603 -0.05280 1.00955 15 1PY 0.00606 0.00251 -0.02899 0.02693 0.99308 16 1PZ 0.00071 -0.00267 -0.03460 0.00523 0.02303 17 8 C 1S -0.01653 0.04892 0.28489 -0.01662 0.48756 18 1PX 0.03884 -0.00309 -0.01664 0.36987 -0.01360 19 1PY 0.01707 -0.06705 -0.48755 0.01359 -0.64805 20 1PZ -0.03441 0.00972 0.03091 -0.24251 0.01650 21 9 H 1S 0.07758 -0.01991 0.56721 -0.42544 -0.38005 22 10 H 1S 0.00759 -0.01274 -0.01954 0.00768 -0.01995 23 11 C 1S -0.00851 0.00903 -0.00625 -0.03935 -0.00580 24 1PX 0.05383 0.00545 0.01329 0.21621 0.02326 25 1PY -0.00734 -0.01367 -0.00012 -0.02932 -0.00579 26 1PZ -0.01924 -0.00215 -0.00547 -0.08627 -0.01111 27 12 H 1S 0.00585 -0.00197 0.00203 0.00866 0.00212 28 13 H 1S 0.00253 -0.00233 0.00161 0.00248 -0.00098 29 14 C 1S 0.00530 -0.00498 -0.00180 -0.02101 -0.00430 30 1PX -0.02221 0.00255 0.00221 -0.00768 0.00049 31 1PY 0.00136 -0.00107 0.00068 0.02387 0.00599 32 1PZ 0.01232 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0.03353 0.00203 0.00865 -0.00212 -0.00719 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.00346 0.00421 1.11900 24 1PX -0.00329 -0.02532 0.01112 1.02283 25 1PY 0.00007 0.00143 0.05837 0.00965 1.02275 26 1PZ 0.00160 0.00861 -0.00608 0.03901 -0.00814 27 12 H 1S 0.00248 0.00015 0.55473 0.38382 0.39868 28 13 H 1S 0.00308 0.00669 0.55443 -0.14427 0.39643 29 14 C 1S 0.00422 0.00346 0.30558 -0.07398 -0.49432 30 1PX -0.02533 -0.00329 -0.07399 0.66162 -0.05179 31 1PY -0.00143 -0.00007 0.49432 0.05182 -0.64642 32 1PZ 0.00861 0.00160 0.03024 -0.22452 0.02012 33 15 H 1S 0.00669 0.00308 -0.00745 0.01686 0.01202 34 16 H 1S 0.00015 0.00247 -0.00971 0.01901 0.01500 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59513 0.86255 28 13 H 1S -0.69520 -0.01058 0.85615 29 14 C 1S 0.03033 -0.00971 -0.00745 1.11899 30 1PX -0.22462 0.01903 0.01684 0.01111 1.02285 31 1PY -0.02002 -0.01501 -0.01202 -0.05837 -0.00965 32 1PZ 0.19342 -0.01896 0.00265 -0.00606 0.03902 33 15 H 1S 0.00264 0.07691 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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 H 1S 0.86534 7 4 C 1S 0.00000 1.12397 8 1PX 0.00000 0.00000 0.98517 9 1PY 0.00000 0.00000 0.00000 1.08813 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 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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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 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 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 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 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98518 3 1PY 1.08813 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.12397 8 1PX 0.98517 9 1PY 1.08813 10 1PZ 1.07117 11 5 H 1S 0.85080 12 6 H 1S 0.86534 13 7 C 1S 1.10057 14 1PX 1.00955 15 1PY 0.99308 16 1PZ 1.05071 17 8 C 1S 1.10058 18 1PX 1.00955 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02283 25 1PY 1.02275 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11899 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.153910 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153905 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280317 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268442 2 H 0.149204 3 H 0.134657 4 C -0.268433 5 H 0.149200 6 H 0.134657 7 C -0.153910 8 C -0.153905 9 H 0.137504 10 H 0.137501 11 C -0.280308 12 H 0.137454 13 H 0.143847 14 C -0.280317 15 H 0.143844 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015419 4 C 0.015424 7 C -0.016407 8 C -0.016404 11 C 0.000992 14 C 0.000975 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0000 Z= 0.1475 Tot= 0.5522 N-N= 1.440470455388D+02 E-N=-2.461440906671D+02 KE=-2.102708357838D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057655 -1.075204 2 O -0.952678 -0.971441 3 O -0.926213 -0.941261 4 O -0.805955 -0.818319 5 O -0.751853 -0.777574 6 O -0.656486 -0.680199 7 O -0.619262 -0.613091 8 O -0.588250 -0.586481 9 O -0.530466 -0.499582 10 O -0.512350 -0.489814 11 O -0.501744 -0.505154 12 O -0.462309 -0.453839 13 O -0.461047 -0.480580 14 O -0.440205 -0.447696 15 O -0.429247 -0.457709 16 O -0.327550 -0.360866 17 O -0.325327 -0.354731 18 V 0.017333 -0.260064 19 V 0.030656 -0.254570 20 V 0.098265 -0.218328 21 V 0.184945 -0.168035 22 V 0.193661 -0.188125 23 V 0.209699 -0.151700 24 V 0.210092 -0.237068 25 V 0.216296 -0.211597 26 V 0.218230 -0.178885 27 V 0.224919 -0.243711 28 V 0.229015 -0.244549 29 V 0.234956 -0.245848 30 V 0.238253 -0.189027 31 V 0.239730 -0.207083 32 V 0.244451 -0.201752 33 V 0.244616 -0.228606 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708357838D+01 1|1| IMPERIAL COLLEGE-CHWS-263|FTS|RPM6|ZDO|C6H10|CMM314|17-Oct-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-2.0366987564,0. 7938911251,-0.0015062827|H,-1.786913118,0.375782944,0.9686731641|H,-1. 7624836352,1.8355114425,-0.1033948877|C,-2.4607065334,-1.9943956745,-0 .0185256829|H,-2.0997824372,-1.6810511052,0.9561416701|H,-2.5082621612 ,-3.0691546936,-0.1333355916|C,-3.2203085656,-1.1613157467,-0.81395533 17|C,-3.0081619725,0.2337657789,-0.8054453308|H,-3.8725365754,-1.58072 07801,-1.5795065833|H,-3.5048557917,0.8371830769,-1.5647550295|C,-0.32 47485385,-0.1894161897,-0.7591922403|H,0.2754203682,0.2772682127,0.011 8189323|H,-0.3975199697,0.3857212679,-1.67435649|C,-0.5324228468,-1.55 54371639,-0.7673947885|H,-0.7708741551,-2.0722158954,-1.6891695211|H,- 0.0995953917,-2.1883830789,-0.0028840063||Version=EM64W-G09RevD.01|Sta te=1-A|HF=0.1128602|RMSD=6.606e-009|RMSF=2.049e-005|Dipole=0.2065988,- 0.0317656,0.0592093|PG=C01 [X(C6H10)]||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 17 17:00:58 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.0366987564,0.7938911251,-0.0015062827 H,0,-1.786913118,0.375782944,0.9686731641 H,0,-1.7624836352,1.8355114425,-0.1033948877 C,0,-2.4607065334,-1.9943956745,-0.0185256829 H,0,-2.0997824372,-1.6810511052,0.9561416701 H,0,-2.5082621612,-3.0691546936,-0.1333355916 C,0,-3.2203085656,-1.1613157467,-0.8139553317 C,0,-3.0081619725,0.2337657789,-0.8054453308 H,0,-3.8725365754,-1.5807207801,-1.5795065833 H,0,-3.5048557917,0.8371830769,-1.5647550295 C,0,-0.3247485385,-0.1894161897,-0.7591922403 H,0,0.2754203682,0.2772682127,0.0118189323 H,0,-0.3975199697,0.3857212679,-1.67435649 C,0,-0.5324228468,-1.5554371639,-0.7673947885 H,0,-0.7708741551,-2.0722158954,-1.6891695211 H,0,-0.0995953917,-2.1883830789,-0.0028840063 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.2756 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0819 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.3798 calculate D2E/DX2 analytically ! ! R9 R(4,14) 2.1147 calculate D2E/DX2 analytically ! ! R10 R(5,16) 2.2755 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.4111 calculate D2E/DX2 analytically ! ! R12 R(7,9) 1.0897 calculate D2E/DX2 analytically ! ! R13 R(8,10) 1.0897 calculate D2E/DX2 analytically ! ! R14 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R17 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.369 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 121.7609 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 87.4119 calculate D2E/DX2 analytically ! ! A4 A(3,1,8) 120.9579 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 102.049 calculate D2E/DX2 analytically ! ! A6 A(8,1,11) 99.9307 calculate D2E/DX2 analytically ! ! A7 A(1,2,12) 81.3394 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 113.3677 calculate D2E/DX2 analytically ! ! A9 A(5,4,7) 121.7605 calculate D2E/DX2 analytically ! ! A10 A(5,4,14) 87.4131 calculate D2E/DX2 analytically ! ! A11 A(6,4,7) 120.9585 calculate D2E/DX2 analytically ! ! A12 A(6,4,14) 102.0466 calculate D2E/DX2 analytically ! ! A13 A(7,4,14) 99.9345 calculate D2E/DX2 analytically ! ! A14 A(4,5,16) 81.3435 calculate D2E/DX2 analytically ! ! A15 A(4,7,8) 120.7087 calculate D2E/DX2 analytically ! ! A16 A(4,7,9) 120.1428 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 118.342 calculate D2E/DX2 analytically ! ! A18 A(1,8,7) 120.7099 calculate D2E/DX2 analytically ! ! A19 A(1,8,10) 120.1418 calculate D2E/DX2 analytically ! ! A20 A(7,8,10) 118.3419 calculate D2E/DX2 analytically ! ! A21 A(1,11,12) 89.6092 calculate D2E/DX2 analytically ! ! A22 A(1,11,13) 90.0823 calculate D2E/DX2 analytically ! ! A23 A(1,11,14) 109.8864 calculate D2E/DX2 analytically ! ! A24 A(12,11,13) 114.2009 calculate D2E/DX2 analytically ! ! A25 A(12,11,14) 120.9058 calculate D2E/DX2 analytically ! ! A26 A(13,11,14) 120.6469 calculate D2E/DX2 analytically ! ! A27 A(2,12,11) 79.382 calculate D2E/DX2 analytically ! ! A28 A(4,14,11) 109.8871 calculate D2E/DX2 analytically ! ! A29 A(4,14,15) 90.0911 calculate D2E/DX2 analytically ! ! A30 A(4,14,16) 89.6061 calculate D2E/DX2 analytically ! ! A31 A(11,14,15) 120.6463 calculate D2E/DX2 analytically ! ! A32 A(11,14,16) 120.9058 calculate D2E/DX2 analytically ! ! A33 A(15,14,16) 114.1988 calculate D2E/DX2 analytically ! ! A34 A(5,16,14) 79.3898 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.3389 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,12) 122.7541 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,12) 22.6723 calculate D2E/DX2 analytically ! ! D4 D(2,1,8,7) -33.4974 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,10) 156.956 calculate D2E/DX2 analytically ! ! D6 D(3,1,8,7) 170.2442 calculate D2E/DX2 analytically ! ! D7 D(3,1,8,10) 0.6976 calculate D2E/DX2 analytically ! ! D8 D(11,1,8,7) 59.6252 calculate D2E/DX2 analytically ! ! D9 D(11,1,8,10) -109.9214 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,12) -53.2133 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -167.4143 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 69.7256 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,12) 60.1371 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) -54.0639 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) -176.9241 calculate D2E/DX2 analytically ! ! D16 D(8,1,11,12) -175.0172 calculate D2E/DX2 analytically ! ! D17 D(8,1,11,13) 70.7818 calculate D2E/DX2 analytically ! ! D18 D(8,1,11,14) -52.0784 calculate D2E/DX2 analytically ! ! D19 D(1,2,12,11) -49.9173 calculate D2E/DX2 analytically ! ! D20 D(6,4,5,16) 79.3403 calculate D2E/DX2 analytically ! ! D21 D(7,4,5,16) -122.7557 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,16) -22.6687 calculate D2E/DX2 analytically ! ! D23 D(5,4,7,8) 33.5042 calculate D2E/DX2 analytically ! ! D24 D(5,4,7,9) -156.95 calculate D2E/DX2 analytically ! ! D25 D(6,4,7,8) -170.241 calculate D2E/DX2 analytically ! ! D26 D(6,4,7,9) -0.6952 calculate D2E/DX2 analytically ! ! D27 D(14,4,7,8) -59.6221 calculate D2E/DX2 analytically ! ! D28 D(14,4,7,9) 109.9237 calculate D2E/DX2 analytically ! ! D29 D(5,4,14,11) -69.739 calculate D2E/DX2 analytically ! ! D30 D(5,4,14,15) 167.3975 calculate D2E/DX2 analytically ! ! D31 D(5,4,14,16) 53.1987 calculate D2E/DX2 analytically ! ! D32 D(6,4,14,11) 176.9118 calculate D2E/DX2 analytically ! ! D33 D(6,4,14,15) 54.0483 calculate D2E/DX2 analytically ! ! D34 D(6,4,14,16) -60.1504 calculate D2E/DX2 analytically ! ! D35 D(7,4,14,11) 52.0649 calculate D2E/DX2 analytically ! ! D36 D(7,4,14,15) -70.7986 calculate D2E/DX2 analytically ! ! D37 D(7,4,14,16) 175.0027 calculate D2E/DX2 analytically ! ! D38 D(4,5,16,14) 49.9061 calculate D2E/DX2 analytically ! ! D39 D(4,7,8,1) -0.0004 calculate D2E/DX2 analytically ! ! D40 D(4,7,8,10) 169.7304 calculate D2E/DX2 analytically ! ! D41 D(9,7,8,1) -169.7305 calculate D2E/DX2 analytically ! ! D42 D(9,7,8,10) 0.0003 calculate D2E/DX2 analytically ! ! D43 D(1,11,12,2) 22.8492 calculate D2E/DX2 analytically ! ! D44 D(13,11,12,2) 112.7637 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,2) -90.2531 calculate D2E/DX2 analytically ! ! D46 D(1,11,14,4) 0.0085 calculate D2E/DX2 analytically ! ! D47 D(1,11,14,15) 102.4999 calculate D2E/DX2 analytically ! ! D48 D(1,11,14,16) -101.9982 calculate D2E/DX2 analytically ! ! D49 D(12,11,14,4) 102.0187 calculate D2E/DX2 analytically ! ! D50 D(12,11,14,15) -155.4899 calculate D2E/DX2 analytically ! ! D51 D(12,11,14,16) 0.0119 calculate D2E/DX2 analytically ! ! D52 D(13,11,14,4) -102.4715 calculate D2E/DX2 analytically ! ! D53 D(13,11,14,15) 0.0199 calculate D2E/DX2 analytically ! ! D54 D(13,11,14,16) 155.5217 calculate D2E/DX2 analytically ! ! D55 D(4,14,16,5) -22.8451 calculate D2E/DX2 analytically ! ! D56 D(11,14,16,5) 90.2559 calculate D2E/DX2 analytically ! ! D57 D(15,14,16,5) -112.768 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 -2.036699 0.793891 -0.001506 2 1 0 -1.786913 0.375783 0.968673 3 1 0 -1.762484 1.835511 -0.103395 4 6 0 -2.460707 -1.994396 -0.018526 5 1 0 -2.099782 -1.681051 0.956142 6 1 0 -2.508262 -3.069155 -0.133336 7 6 0 -3.220309 -1.161316 -0.813955 8 6 0 -3.008162 0.233766 -0.805445 9 1 0 -3.872537 -1.580721 -1.579507 10 1 0 -3.504856 0.837183 -1.564755 11 6 0 -0.324749 -0.189416 -0.759192 12 1 0 0.275420 0.277268 0.011819 13 1 0 -0.397520 0.385721 -1.674356 14 6 0 -0.532423 -1.555437 -0.767395 15 1 0 -0.770874 -2.072216 -1.689170 16 1 0 -0.099595 -2.188383 -0.002884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085567 0.000000 3 H 1.081919 1.811280 0.000000 4 C 2.820393 2.654488 3.893958 0.000000 5 H 2.654507 2.080531 3.688170 1.085554 0.000000 6 H 3.893954 3.688138 4.961132 1.081919 1.811256 7 C 2.425663 2.755914 3.407510 1.379756 2.158459 8 C 1.379782 2.158498 2.147133 2.425624 2.755878 9 H 3.391042 3.830268 4.278069 2.145006 3.095519 10 H 2.145019 3.095557 2.483565 3.391004 3.830229 11 C 2.114652 2.333001 2.568557 2.892897 2.884110 12 H 2.369171 2.275631 2.567966 3.556370 3.219992 13 H 2.377380 2.985987 2.536324 3.558577 3.753501 14 C 2.892883 2.883971 3.667762 2.114655 2.333018 15 H 3.558804 3.753553 4.332240 2.377528 2.986081 16 H 3.556168 3.219614 4.355115 2.369118 2.275492 6 7 8 9 10 6 H 0.000000 7 C 2.147115 0.000000 8 C 3.407479 1.411145 0.000000 9 H 2.483564 1.089665 2.153759 0.000000 10 H 4.278041 2.153756 1.089664 2.445744 0.000000 11 C 3.667741 3.054809 2.716971 3.898133 3.437429 12 H 4.355285 3.869308 3.384040 4.815598 4.133954 13 H 4.331991 3.331929 2.755639 3.993949 3.141873 14 C 2.568523 2.717026 3.054829 3.437517 3.898176 15 H 2.536341 2.755988 3.332263 3.142277 3.994338 16 H 2.567966 3.384015 3.869195 4.134015 4.815526 11 12 13 14 15 11 C 0.000000 12 H 1.082800 0.000000 13 H 1.083330 1.818735 0.000000 14 C 1.381741 2.149091 2.146829 0.000000 15 H 2.146816 3.083532 2.486175 1.083323 0.000000 16 H 2.149085 2.494051 3.083601 1.082791 1.818700 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 -0.379572 1.410197 0.509714 2 1 0 -0.064289 1.040230 1.480371 3 1 0 -0.265665 2.480570 0.400741 4 6 0 -0.379619 -1.410196 0.509656 5 1 0 -0.064414 -1.040302 1.480353 6 1 0 -0.265687 -2.480562 0.400637 7 6 0 -1.260320 -0.705564 -0.285067 8 6 0 -1.260297 0.705581 -0.285044 9 1 0 -1.846386 -1.222843 -1.044225 10 1 0 -1.846348 1.222901 -1.044182 11 6 0 1.456457 0.690864 -0.254036 12 1 0 1.983978 1.247091 0.510679 13 1 0 1.292874 1.243013 -1.171629 14 6 0 1.456487 -0.690877 -0.253929 15 1 0 1.293247 -1.243162 -1.171492 16 1 0 1.983869 -1.246959 0.510975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993611 3.8660838 2.4556531 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.717286530077 2.664885702072 0.963219184942 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 -0.121488787361 1.965748886856 2.797496616661 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 H3 Shell 3 S 6 bf 6 - 6 -0.502034111909 4.687597539045 0.757290976977 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 C4 Shell 4 SP 6 bf 7 - 10 -0.717375625927 -2.664884270289 0.963111023857 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 H5 Shell 5 S 6 bf 11 - 11 -0.121725627927 -1.965885503144 2.797461789819 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 H6 Shell 6 S 6 bf 12 - 12 -0.502075512421 -4.687583484168 0.757094002629 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 C7 Shell 7 SP 6 bf 13 - 16 -2.381660319240 -1.333323533607 -0.538698068970 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 C8 Shell 8 SP 6 bf 17 - 20 -2.381615712934 1.333354617938 -0.538654204660 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 -3.489162978980 -2.310838803796 -1.973298868630 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 -3.489092871601 2.310948363223 -1.973218387027 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 2.752305188157 1.305543870758 -0.480058208199 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 3.749175176957 2.356661322792 0.965042536359 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 2.443178277818 2.348954367001 -2.214057184146 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 2.752362136747 -1.305568888715 -0.479855807105 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 2.443882960170 -2.349236103564 -2.213798711941 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 3.748968654886 -2.356411573179 0.965603710109 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 144.0470455388 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\yr3 comp lab\ts_opt+freq_pm6_butadiene+ethene_UPDATE.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860203666 A.U. after 2 cycles NFock= 1 Conv=0.37D-09 -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=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-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=3.96D-08 Max=1.65D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.68D-09 Max=2.65D-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 -0.95268 -0.92621 -0.80595 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46231 -0.46105 -0.44020 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22902 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 -0.95268 -0.92621 -0.80595 -0.75185 1 1 C 1S 0.34935 -0.08929 0.47059 0.36867 -0.04135 2 1PX -0.04147 0.11784 -0.05604 0.05848 0.16479 3 1PY -0.09844 0.03982 0.01113 0.08495 0.02309 4 1PZ -0.05784 0.03545 -0.05757 0.12103 0.05066 5 2 H 1S 0.16152 -0.00777 0.17524 0.23629 0.03392 6 3 H 1S 0.12146 -0.01626 0.22681 0.21651 0.00738 7 4 C 1S 0.34938 -0.08940 -0.47057 0.36865 0.04135 8 1PX -0.04148 0.11785 0.05601 0.05849 -0.16479 9 1PY 0.09845 -0.03983 0.01115 -0.08496 0.02308 10 1PZ -0.05784 0.03547 0.05755 0.12104 -0.05068 11 5 H 1S 0.16153 -0.00781 -0.17524 0.23629 -0.03393 12 6 H 1S 0.12147 -0.01631 -0.22681 0.21650 -0.00737 13 7 C 1S 0.42075 -0.30407 -0.28778 -0.26965 0.18319 14 1PX 0.08920 0.01581 -0.08313 0.14989 -0.01600 15 1PY 0.06850 -0.06940 0.20466 -0.20394 -0.12116 16 1PZ 0.05899 -0.01163 -0.06469 0.17738 0.00871 17 8 C 1S 0.42074 -0.30399 0.28789 -0.26964 -0.18323 18 1PX 0.08919 0.01583 0.08313 0.14989 0.01602 19 1PY -0.06851 0.06946 0.20463 0.20394 -0.12113 20 1PZ 0.05899 -0.01161 0.06469 0.17739 -0.00871 21 9 H 1S 0.13871 -0.12364 -0.13516 -0.18308 0.11910 22 10 H 1S 0.13871 -0.12361 0.13521 -0.18307 -0.11912 23 11 C 1S 0.27706 0.50618 0.11931 -0.12799 0.40900 24 1PX -0.04592 0.04486 -0.03283 -0.05739 0.03695 25 1PY -0.06286 -0.14401 0.08519 0.08315 0.27843 26 1PZ 0.01256 -0.00510 0.01093 0.06220 -0.00322 27 12 H 1S 0.11321 0.21068 0.07932 -0.01903 0.28971 28 13 H 1S 0.11893 0.19664 0.08205 -0.05942 0.27195 29 14 C 1S 0.27706 0.50616 -0.11942 -0.12798 -0.40898 30 1PX -0.04592 0.04486 0.03281 -0.05739 -0.03698 31 1PY 0.06286 0.14402 0.08516 -0.08315 0.27844 32 1PZ 0.01255 -0.00512 -0.01093 0.06221 0.00317 33 15 H 1S 0.11892 0.19664 -0.08209 -0.05942 -0.27195 34 16 H 1S 0.11322 0.21067 -0.07936 -0.01902 -0.28971 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.23981 -0.06010 -0.00925 -0.00422 -0.02878 2 1PX 0.14989 0.01541 0.08315 0.24083 -0.00980 3 1PY 0.11915 -0.34622 0.09871 0.04812 -0.04901 4 1PZ 0.25302 0.15539 0.15878 0.30685 -0.14791 5 2 H 1S 0.24393 0.14805 0.10460 0.23686 -0.10536 6 3 H 1S 0.18740 -0.26314 0.05770 0.03524 -0.03385 7 4 C 1S -0.23980 -0.06010 -0.00923 -0.00423 -0.02878 8 1PX -0.14989 0.01540 0.08314 0.24082 -0.00981 9 1PY 0.11916 0.34622 -0.09872 -0.04815 0.04910 10 1PZ -0.25301 0.15541 0.15881 0.30686 -0.14788 11 5 H 1S -0.24393 0.14805 0.10462 0.23686 -0.10533 12 6 H 1S -0.18740 -0.26315 0.05770 0.03525 -0.03391 13 7 C 1S 0.28061 -0.00137 0.02505 -0.01987 0.01979 14 1PX -0.07047 0.13019 -0.20762 -0.18655 0.14031 15 1PY -0.16663 0.29721 0.03802 0.28610 0.05533 16 1PZ -0.11743 0.23169 -0.13233 -0.16001 0.07094 17 8 C 1S -0.28061 -0.00137 0.02507 -0.01988 0.01977 18 1PX 0.07045 0.13018 -0.20763 -0.18653 0.14030 19 1PY -0.16663 -0.29721 -0.03800 -0.28610 -0.05534 20 1PZ 0.11742 0.23167 -0.13234 -0.16000 0.07092 21 9 H 1S 0.25963 -0.24391 0.13829 0.04721 -0.10230 22 10 H 1S -0.25963 -0.24391 0.13831 0.04718 -0.10230 23 11 C 1S -0.14379 -0.01031 -0.00302 -0.02075 -0.02208 24 1PX -0.03183 -0.00558 0.20018 -0.10976 0.11574 25 1PY -0.09366 -0.09577 0.04475 0.19085 0.56134 26 1PZ 0.04975 0.13626 0.42620 -0.22209 0.02985 27 12 H 1S -0.07764 0.02115 0.28219 -0.07452 0.25521 28 13 H 1S -0.12475 -0.11912 -0.24207 0.19878 0.17004 29 14 C 1S 0.14379 -0.01032 -0.00305 -0.02075 -0.02208 30 1PX 0.03187 -0.00560 0.20012 -0.10971 0.11577 31 1PY -0.09365 0.09579 -0.04466 -0.19089 -0.56133 32 1PZ -0.04970 0.13626 0.42623 -0.22206 0.02994 33 15 H 1S 0.12473 -0.11914 -0.24208 0.19877 0.17005 34 16 H 1S 0.07766 0.02116 0.28217 -0.07451 0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46231 -0.46105 -0.44020 -0.42925 1 1 C 1S -0.05072 0.00723 0.05265 -0.00575 0.01051 2 1PX 0.08760 0.31253 -0.11507 0.07440 -0.10571 3 1PY 0.48467 0.04642 0.01113 -0.32994 0.05665 4 1PZ -0.11767 -0.22732 -0.29387 0.03751 -0.23681 5 2 H 1S -0.18669 -0.09205 -0.20010 0.15860 -0.18440 6 3 H 1S 0.34736 0.08524 0.05340 -0.26971 0.06239 7 4 C 1S 0.05072 0.00682 -0.05272 -0.00571 -0.01049 8 1PX -0.08763 0.31340 0.11256 0.07419 0.10603 9 1PY 0.48463 -0.04631 0.01162 0.32988 0.05705 10 1PZ 0.11774 -0.22513 0.29567 0.03712 0.23672 11 5 H 1S 0.18670 -0.09056 0.20087 0.15829 0.18457 12 6 H 1S -0.34735 0.08483 -0.05419 -0.26962 -0.06268 13 7 C 1S 0.06367 -0.02285 0.06565 -0.04701 0.02023 14 1PX 0.14272 0.28360 -0.25234 0.04267 -0.14700 15 1PY 0.00405 0.18497 -0.02623 -0.38697 0.00521 16 1PZ 0.20135 -0.27684 -0.20564 -0.19841 -0.13773 17 8 C 1S -0.06368 -0.02336 -0.06549 -0.04696 -0.02030 18 1PX -0.14278 0.28548 0.25006 0.04238 0.14731 19 1PY 0.00406 -0.18517 -0.02458 0.38698 0.00555 20 1PZ -0.20134 -0.27529 0.20779 -0.19868 0.13726 21 9 H 1S -0.12693 -0.05352 0.27290 0.22228 0.16197 22 10 H 1S 0.12694 -0.05559 -0.27237 0.22260 -0.16173 23 11 C 1S -0.02240 -0.01003 0.00113 -0.00357 0.00031 24 1PX -0.00030 -0.30380 -0.11797 -0.16859 0.15831 25 1PY -0.00360 -0.03413 0.00196 0.10872 0.00103 26 1PZ -0.04546 0.18826 -0.27049 0.04913 0.37593 27 12 H 1S -0.03502 -0.02595 -0.20529 0.00873 0.28239 28 13 H 1S 0.02443 -0.09076 0.20011 0.03146 -0.27951 29 14 C 1S 0.02240 -0.01002 -0.00105 -0.00355 -0.00033 30 1PX 0.00030 -0.30278 0.12023 -0.16844 -0.15860 31 1PY -0.00351 0.03414 0.00169 -0.10873 0.00090 32 1PZ 0.04543 0.19062 0.26905 0.04947 -0.37580 33 15 H 1S -0.02443 -0.09256 -0.19936 0.03119 0.27947 34 16 H 1S 0.03498 -0.02411 0.20550 0.00900 -0.28243 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01733 0.03066 0.09826 1 1 C 1S 0.05756 0.04445 0.08131 -0.01822 -0.04926 2 1PX 0.46799 0.03514 0.47980 0.03023 -0.34796 3 1PY -0.16024 -0.03819 -0.14483 0.00642 0.09831 4 1PZ -0.26431 0.04255 -0.28358 -0.02149 0.17986 5 2 H 1S 0.00664 0.09704 -0.01203 -0.07276 0.01735 6 3 H 1S -0.04136 -0.00869 -0.00707 -0.00186 -0.02133 7 4 C 1S -0.05756 0.04446 0.08132 0.01822 0.04927 8 1PX -0.46798 0.03524 0.47980 -0.03024 0.34799 9 1PY -0.16027 0.03822 0.14485 0.00642 0.09834 10 1PZ 0.26427 0.04249 -0.28354 0.02149 -0.17984 11 5 H 1S -0.00663 0.09704 -0.01204 0.07277 -0.01736 12 6 H 1S 0.04137 -0.00870 -0.00707 0.00186 0.02134 13 7 C 1S -0.00048 -0.00640 0.00426 -0.01682 0.05373 14 1PX -0.20648 0.34188 -0.22885 0.34370 -0.30365 15 1PY -0.03531 0.02192 -0.04739 0.00933 -0.00288 16 1PZ 0.25407 -0.29672 0.20898 -0.29257 0.29848 17 8 C 1S 0.00049 -0.00640 0.00425 0.01682 -0.05374 18 1PX 0.20657 0.34184 -0.22887 -0.34370 0.30364 19 1PY -0.03533 -0.02191 0.04740 0.00932 -0.00287 20 1PZ -0.25414 -0.29666 0.20900 0.29257 -0.29847 21 9 H 1S -0.05378 0.00665 0.03357 0.01101 -0.00101 22 10 H 1S 0.05376 0.00663 0.03357 -0.01101 0.00102 23 11 C 1S -0.02554 -0.07512 -0.04538 0.07012 0.05850 24 1PX -0.21801 0.47726 0.21419 -0.48710 -0.34853 25 1PY -0.02271 -0.10002 -0.04216 0.07030 0.05635 26 1PZ 0.10890 -0.18577 -0.09088 0.19694 0.14648 27 12 H 1S -0.05225 -0.01012 -0.04857 -0.04308 0.00077 28 13 H 1S -0.07564 -0.02345 -0.04273 -0.03126 -0.00194 29 14 C 1S 0.02551 -0.07514 -0.04538 -0.07013 -0.05851 30 1PX 0.21812 0.47728 0.21420 0.48713 0.34857 31 1PY -0.02267 0.10002 0.04216 0.07031 0.05636 32 1PZ -0.10888 -0.18559 -0.09083 -0.19684 -0.14639 33 15 H 1S 0.07565 -0.02353 -0.04274 0.03132 0.00200 34 16 H 1S 0.05223 -0.01006 -0.04855 0.04304 -0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.03954 -0.14403 0.02915 -0.01868 -0.14553 2 1PX 0.13013 0.22024 -0.00104 0.00920 0.10968 3 1PY 0.22584 0.08929 0.00199 0.03992 0.40402 4 1PZ 0.02701 0.31196 0.00548 -0.01828 -0.07968 5 2 H 1S 0.07514 -0.20590 -0.01947 0.03859 0.28591 6 3 H 1S -0.24688 0.04555 -0.02661 -0.02817 -0.29814 7 4 C 1S 0.03953 -0.14398 -0.02919 -0.01862 -0.14510 8 1PX -0.13013 0.22018 0.00107 0.00920 0.10931 9 1PY 0.22584 -0.08928 0.00189 -0.03992 -0.40391 10 1PZ -0.02699 0.31191 -0.00551 -0.01831 -0.08024 11 5 H 1S -0.07514 -0.20589 0.01955 0.03859 0.28615 12 6 H 1S 0.24689 0.04553 0.02654 -0.02824 -0.29840 13 7 C 1S 0.14344 0.07213 -0.00624 0.02407 0.24166 14 1PX -0.05717 0.29666 -0.00660 0.00116 0.07207 15 1PY 0.56926 -0.06229 -0.03703 -0.01716 -0.15069 16 1PZ -0.04737 0.29516 0.00634 0.00457 0.06952 17 8 C 1S -0.14343 0.07222 0.00629 0.02405 0.24235 18 1PX 0.05719 0.29671 0.00662 0.00117 0.07249 19 1PY 0.56926 0.06225 -0.03700 0.01727 0.15071 20 1PZ 0.04740 0.29520 -0.00632 0.00459 0.06981 21 9 H 1S 0.11073 0.31072 -0.01450 -0.02073 -0.16607 22 10 H 1S -0.11072 0.31069 0.01447 -0.02076 -0.16623 23 11 C 1S -0.01086 0.00309 -0.20521 -0.02464 -0.01618 24 1PX 0.00027 -0.01143 0.06793 -0.17227 0.00047 25 1PY 0.02357 0.00184 0.62747 -0.02211 -0.01615 26 1PZ -0.00050 -0.00453 -0.02664 -0.39928 0.04766 27 12 H 1S -0.00909 0.00538 -0.16492 0.41260 -0.02796 28 13 H 1S -0.00329 -0.00745 -0.16715 -0.36556 0.06326 29 14 C 1S 0.01086 0.00308 0.20516 -0.02516 -0.01615 30 1PX -0.00027 -0.01142 -0.06840 -0.17193 0.00048 31 1PY 0.02357 -0.00187 0.62751 0.02049 0.01620 32 1PZ 0.00051 -0.00453 0.02554 -0.39941 0.04764 33 15 H 1S 0.00330 -0.00746 0.16622 -0.36597 0.06323 34 16 H 1S 0.00908 0.00536 0.16594 0.41220 -0.02796 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22902 0.23496 0.23825 1 1 C 1S 0.21320 -0.16695 0.39966 0.00836 0.18662 2 1PX -0.23186 -0.01929 0.04585 -0.01071 0.05095 3 1PY -0.03836 0.11579 0.14264 0.01561 0.36971 4 1PZ -0.34149 -0.15120 0.14480 0.01121 -0.00781 5 2 H 1S 0.20170 0.31419 -0.32120 0.00304 -0.02472 6 3 H 1S -0.14877 -0.00133 -0.38439 -0.00036 -0.43423 7 4 C 1S -0.21342 0.16679 0.39971 -0.00846 -0.18665 8 1PX 0.23206 0.01922 0.04582 0.01070 -0.05093 9 1PY -0.03912 0.11596 -0.14258 0.01564 0.36976 10 1PZ 0.34142 0.15115 0.14481 -0.01122 0.00789 11 5 H 1S -0.20127 -0.31409 -0.32127 -0.00298 0.02468 12 6 H 1S 0.14820 0.00160 -0.38436 0.00045 0.43431 13 7 C 1S 0.35241 -0.34032 -0.00641 -0.07388 -0.15124 14 1PX 0.24880 0.13155 -0.05830 0.04245 -0.07865 15 1PY -0.03126 -0.05526 0.03319 0.00453 -0.28448 16 1PZ 0.17399 0.15564 -0.08050 0.07029 -0.10172 17 8 C 1S -0.35201 0.34027 -0.00618 0.07391 0.15132 18 1PX -0.24861 -0.13156 -0.05836 -0.04243 0.07861 19 1PY -0.03101 -0.05526 -0.03320 0.00456 -0.28441 20 1PZ -0.17382 -0.15565 -0.08060 -0.07029 0.10166 21 9 H 1S -0.04827 0.39981 -0.05166 0.11413 -0.11045 22 10 H 1S 0.04808 -0.39978 -0.05191 -0.11415 0.11031 23 11 C 1S 0.00716 -0.08895 0.09921 0.47085 0.02649 24 1PX 0.01921 -0.03853 0.02251 0.13207 -0.00505 25 1PY -0.00766 0.02370 0.06793 -0.03101 -0.04025 26 1PZ -0.00274 -0.01456 -0.01959 0.06243 -0.02921 27 12 H 1S -0.00315 0.07172 -0.07824 -0.40788 0.02352 28 13 H 1S -0.00440 0.03593 -0.10353 -0.25299 -0.01872 29 14 C 1S -0.00718 0.08890 0.09922 -0.47068 -0.02651 30 1PX -0.01922 0.03851 0.02254 -0.13205 0.00504 31 1PY -0.00764 0.02374 -0.06793 -0.03115 -0.04023 32 1PZ 0.00279 0.01454 -0.01959 -0.06247 0.02922 33 15 H 1S 0.00447 -0.03591 -0.10354 0.25281 0.01874 34 16 H 1S 0.00312 -0.07164 -0.07824 0.40772 -0.02350 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09238 0.00155 0.10179 0.31163 2 1PX -0.12655 -0.00446 0.04618 0.02340 3 1PY 0.14332 -0.02442 -0.01112 -0.08961 4 1PZ -0.22874 0.01065 0.05682 0.17359 5 2 H 1S 0.17203 -0.01645 -0.12827 -0.38431 6 3 H 1S -0.19924 0.02415 -0.06185 -0.10416 7 4 C 1S 0.09235 -0.00069 0.10172 -0.31173 8 1PX -0.12659 0.00484 0.04613 -0.02339 9 1PY -0.14319 -0.02437 0.01127 -0.08961 10 1PZ -0.22878 -0.01020 0.05686 -0.17363 11 5 H 1S 0.17206 0.01540 -0.12830 0.38441 12 6 H 1S -0.19912 -0.02470 -0.06166 0.10422 13 7 C 1S -0.29824 0.01272 0.01743 -0.06274 14 1PX 0.06805 0.01013 -0.03851 0.19798 15 1PY 0.24339 0.02366 -0.01498 0.05205 16 1PZ 0.12826 0.01385 -0.02863 0.26134 17 8 C 1S -0.29813 -0.01259 0.01757 0.06276 18 1PX 0.06808 -0.01044 -0.03851 -0.19795 19 1PY -0.24348 0.02377 0.01482 0.05208 20 1PZ 0.12828 -0.01408 -0.02862 -0.26131 21 9 H 1S 0.39642 0.01071 -0.05121 0.28377 22 10 H 1S 0.39641 -0.01110 -0.05125 -0.28376 23 11 C 1S -0.04493 0.10627 -0.35957 -0.06472 24 1PX -0.00374 -0.16414 -0.05156 0.01036 25 1PY -0.03313 -0.00652 -0.27292 -0.01614 26 1PZ 0.00748 -0.45095 0.04940 -0.00119 27 12 H 1S 0.04069 0.27231 0.33022 0.05592 28 13 H 1S 0.04551 -0.42484 0.37594 0.05659 29 14 C 1S -0.04499 -0.10926 -0.35887 0.06480 30 1PX -0.00378 0.16362 -0.05305 -0.01034 31 1PY 0.03311 -0.00417 0.27297 -0.01620 32 1PZ 0.00743 0.45139 0.04558 0.00119 33 15 H 1S 0.04550 0.42795 0.37251 -0.05665 34 16 H 1S 0.04076 -0.26956 0.33266 -0.05601 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03120 0.98518 3 1PY 0.03048 -0.00292 1.08813 4 1PZ 0.03544 0.02437 -0.04792 1.07116 5 2 H 1S 0.55216 0.24661 -0.30648 0.70779 0.85080 6 3 H 1S 0.55287 0.07293 0.80671 -0.10569 -0.00635 7 4 C 1S -0.03376 -0.04140 0.02947 0.01851 0.00452 8 1PX -0.04139 -0.22927 0.07230 0.12791 0.00086 9 1PY -0.02947 -0.07231 0.02700 0.04462 0.01641 10 1PZ 0.01850 0.12789 -0.04461 -0.11504 0.00241 11 5 H 1S 0.00452 0.00086 -0.01641 0.00241 0.04883 12 6 H 1S 0.01343 0.01322 -0.00996 -0.00218 0.00060 13 7 C 1S -0.00277 0.00242 0.01311 -0.00891 -0.01653 14 1PX 0.00709 0.00220 -0.01876 0.01476 0.03883 15 1PY -0.00748 0.02567 0.01552 0.00069 -0.01707 16 1PZ -0.01580 0.02081 0.00113 -0.01489 -0.03441 17 8 C 1S 0.29852 -0.33407 -0.25606 -0.27034 0.00167 18 1PX 0.36413 0.19625 -0.34421 -0.51652 -0.02994 19 1PY 0.23879 -0.30668 -0.06643 -0.18070 -0.00606 20 1PZ 0.25174 -0.62760 -0.12761 0.07677 0.00070 21 9 H 1S 0.03981 -0.05913 -0.02666 -0.02000 0.00759 22 10 H 1S -0.01270 0.01420 0.00702 0.02011 0.07758 23 11 C 1S 0.01375 0.10904 -0.04830 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0.18071 16 1PZ 0.00972 0.25172 -0.62759 0.12759 0.07677 17 8 C 1S -0.01343 -0.00277 0.00242 -0.01311 -0.00891 18 1PX -0.01603 0.00709 0.00220 0.01876 0.01476 19 1PY -0.00251 0.00748 -0.02567 0.01551 -0.00068 20 1PZ -0.00267 -0.01580 0.02081 -0.00113 -0.01488 21 9 H 1S -0.01274 -0.01270 0.01420 -0.00702 0.02011 22 10 H 1S -0.01991 0.03981 -0.05913 0.02666 -0.02000 23 11 C 1S -0.00498 -0.00427 0.00869 -0.00408 -0.01254 24 1PX 0.00255 0.03244 0.00865 0.00736 0.01816 25 1PY 0.00107 -0.00092 0.02249 0.01019 -0.01455 26 1PZ -0.00025 -0.01397 -0.00302 -0.00280 -0.00979 27 12 H 1S 0.00681 0.00898 0.03442 0.01420 -0.02080 28 13 H 1S 0.00619 0.00882 0.03340 0.01342 -0.01840 29 14 C 1S 0.00903 0.01376 0.10906 0.04831 -0.06671 30 1PX 0.00545 -0.13460 -0.39994 -0.14923 0.22200 31 1PY 0.01367 -0.01944 -0.08583 -0.01737 0.04992 32 1PZ -0.00215 0.04804 0.17376 0.05800 -0.09419 33 15 H 1S -0.00233 0.00665 0.01386 0.00271 -0.01077 34 16 H 1S -0.00197 -0.00043 0.02490 0.00040 -0.01251 11 12 13 14 15 11 5 H 1S 0.85080 12 6 H 1S -0.00634 0.86534 13 7 C 1S 0.00168 -0.01343 1.10057 14 1PX -0.02994 -0.01603 -0.05280 1.00955 15 1PY 0.00606 0.00251 -0.02899 0.02693 0.99308 16 1PZ 0.00071 -0.00267 -0.03460 0.00523 0.02303 17 8 C 1S -0.01653 0.04892 0.28489 -0.01662 0.48756 18 1PX 0.03884 -0.00309 -0.01664 0.36987 -0.01360 19 1PY 0.01707 -0.06705 -0.48755 0.01359 -0.64805 20 1PZ -0.03441 0.00972 0.03091 -0.24251 0.01650 21 9 H 1S 0.07758 -0.01991 0.56721 -0.42544 -0.38005 22 10 H 1S 0.00759 -0.01274 -0.01954 0.00768 -0.01995 23 11 C 1S -0.00851 0.00903 -0.00625 -0.03935 -0.00580 24 1PX 0.05383 0.00545 0.01329 0.21621 0.02326 25 1PY -0.00734 -0.01367 -0.00012 -0.02932 -0.00579 26 1PZ -0.01924 -0.00215 -0.00547 -0.08627 -0.01111 27 12 H 1S 0.00585 -0.00197 0.00203 0.00866 0.00212 28 13 H 1S 0.00253 -0.00233 0.00161 0.00248 -0.00098 29 14 C 1S 0.00530 -0.00498 -0.00180 -0.02101 -0.00430 30 1PX -0.02221 0.00255 0.00221 -0.00768 0.00049 31 1PY 0.00136 -0.00107 0.00068 0.02387 0.00599 32 1PZ 0.01232 -0.00025 0.00571 -0.00273 -0.00784 33 15 H 1S 0.00106 0.00619 0.00072 -0.02824 -0.00429 34 16 H 1S 0.00608 0.00681 0.00802 -0.03161 -0.00796 16 17 18 19 20 16 1PZ 1.05071 17 8 C 1S 0.03092 1.10058 18 1PX -0.24251 -0.05279 1.00955 19 1PY -0.01653 0.02900 -0.02693 0.99308 20 1PZ 0.31152 -0.03460 0.00523 -0.02303 1.05070 21 9 H 1S -0.56418 -0.01954 0.00768 0.01995 -0.01002 22 10 H 1S -0.01001 0.56721 -0.42544 0.38008 -0.56416 23 11 C 1S 0.02949 -0.00181 -0.02101 0.00429 0.02366 24 1PX -0.17257 0.00221 -0.00769 -0.00049 0.01324 25 1PY 0.02463 -0.00068 -0.02388 0.00599 0.02095 26 1PZ 0.06740 0.00571 -0.00273 0.00785 0.00325 27 12 H 1S -0.00720 0.00802 -0.03163 0.00796 0.03354 28 13 H 1S -0.00104 0.00072 -0.02822 0.00429 0.02077 29 14 C 1S 0.02366 -0.00625 -0.03935 0.00580 0.02950 30 1PX 0.01323 0.01329 0.21623 -0.02326 -0.17259 31 1PY -0.02095 0.00012 0.02932 -0.00579 -0.02463 32 1PZ 0.00325 -0.00547 -0.08623 0.01111 0.06737 33 15 H 1S 0.02079 0.00161 0.00248 0.00098 -0.00104 34 16 H 1S 0.03353 0.00203 0.00865 -0.00212 -0.00719 21 22 23 24 25 21 9 H 1S 0.86250 22 10 H 1S -0.01510 0.86250 23 11 C 1S 0.00346 0.00421 1.11900 24 1PX -0.00329 -0.02532 0.01112 1.02283 25 1PY 0.00007 0.00143 0.05837 0.00965 1.02275 26 1PZ 0.00160 0.00861 -0.00608 0.03901 -0.00814 27 12 H 1S 0.00248 0.00015 0.55473 0.38382 0.39868 28 13 H 1S 0.00308 0.00669 0.55443 -0.14427 0.39643 29 14 C 1S 0.00422 0.00346 0.30558 -0.07398 -0.49432 30 1PX -0.02533 -0.00329 -0.07399 0.66162 -0.05179 31 1PY -0.00143 -0.00007 0.49432 0.05182 -0.64642 32 1PZ 0.00861 0.00160 0.03024 -0.22452 0.02012 33 15 H 1S 0.00669 0.00308 -0.00745 0.01686 0.01202 34 16 H 1S 0.00015 0.00247 -0.00971 0.01901 0.01500 26 27 28 29 30 26 1PZ 1.11573 27 12 H 1S 0.59513 0.86255 28 13 H 1S -0.69520 -0.01058 0.85615 29 14 C 1S 0.03033 -0.00971 -0.00745 1.11899 30 1PX -0.22462 0.01903 0.01684 0.01111 1.02285 31 1PY -0.02002 -0.01501 -0.01202 -0.05837 -0.00965 32 1PZ 0.19342 -0.01896 0.00265 -0.00606 0.03902 33 15 H 1S 0.00264 0.07691 -0.02617 0.55443 -0.14409 34 16 H 1S -0.01897 -0.02606 0.07692 0.55472 0.38376 31 32 33 34 31 1PY 1.02275 32 1PZ 0.00816 1.11572 33 15 H 1S -0.39655 -0.69517 0.85616 34 16 H 1S -0.39856 0.59526 -0.01057 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98518 3 1PY 0.00000 0.00000 1.08813 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 H 1S 0.86534 7 4 C 1S 0.00000 1.12397 8 1PX 0.00000 0.00000 0.98517 9 1PY 0.00000 0.00000 0.00000 1.08813 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 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 H 1S 0.85080 12 6 H 1S 0.00000 0.86534 13 7 C 1S 0.00000 0.00000 1.10057 14 1PX 0.00000 0.00000 0.00000 1.00955 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99308 16 1PZ 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 1PZ 1.05071 17 8 C 1S 0.00000 1.10058 18 1PX 0.00000 0.00000 1.00955 19 1PY 0.00000 0.00000 0.00000 0.99308 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05070 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 0.86250 22 10 H 1S 0.00000 0.86250 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02275 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 1.11573 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85615 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 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 0.85616 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98518 3 1PY 1.08813 4 1PZ 1.07116 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.12397 8 1PX 0.98517 9 1PY 1.08813 10 1PZ 1.07117 11 5 H 1S 0.85080 12 6 H 1S 0.86534 13 7 C 1S 1.10057 14 1PX 1.00955 15 1PY 0.99308 16 1PZ 1.05071 17 8 C 1S 1.10058 18 1PX 1.00955 19 1PY 0.99308 20 1PZ 1.05070 21 9 H 1S 0.86250 22 10 H 1S 0.86250 23 11 C 1S 1.11900 24 1PX 1.02283 25 1PY 1.02275 26 1PZ 1.11573 27 12 H 1S 0.86255 28 13 H 1S 0.85615 29 14 C 1S 1.11899 30 1PX 1.02285 31 1PY 1.02275 32 1PZ 1.11572 33 15 H 1S 0.85616 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865343 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268433 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.850800 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865343 7 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 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 C 4.153910 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.153905 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862496 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862499 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280308 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862546 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 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 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 0.856153 0.000000 0.000000 0.000000 14 C 0.000000 4.280317 0.000000 0.000000 15 H 0.000000 0.000000 0.856156 0.000000 16 H 0.000000 0.000000 0.000000 0.862552 Mulliken charges: 1 1 C -0.268442 2 H 0.149204 3 H 0.134657 4 C -0.268433 5 H 0.149200 6 H 0.134657 7 C -0.153910 8 C -0.153905 9 H 0.137504 10 H 0.137501 11 C -0.280308 12 H 0.137454 13 H 0.143847 14 C -0.280317 15 H 0.143844 16 H 0.137448 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015419 4 C 0.015424 7 C -0.016407 8 C -0.016404 11 C 0.000992 14 C 0.000975 APT charges: 1 1 C -0.219735 2 H 0.122231 3 H 0.154899 4 C -0.219717 5 H 0.122229 6 H 0.154899 7 C -0.194365 8 C -0.194351 9 H 0.154277 10 H 0.154272 11 C -0.303729 12 H 0.150693 13 H 0.135685 14 C -0.303739 15 H 0.135694 16 H 0.150681 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057396 4 C 0.057411 7 C -0.040088 8 C -0.040078 11 C -0.017351 14 C -0.017364 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5321 Y= 0.0000 Z= 0.1475 Tot= 0.5522 N-N= 1.440470455388D+02 E-N=-2.461440906654D+02 KE=-2.102708357883D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057655 -1.075204 2 O -0.952678 -0.971441 3 O -0.926213 -0.941261 4 O -0.805955 -0.818319 5 O -0.751853 -0.777574 6 O -0.656486 -0.680199 7 O -0.619262 -0.613091 8 O -0.588250 -0.586481 9 O -0.530466 -0.499582 10 O -0.512350 -0.489814 11 O -0.501744 -0.505154 12 O -0.462309 -0.453839 13 O -0.461047 -0.480580 14 O -0.440205 -0.447696 15 O -0.429247 -0.457709 16 O -0.327550 -0.360866 17 O -0.325327 -0.354731 18 V 0.017333 -0.260064 19 V 0.030656 -0.254570 20 V 0.098265 -0.218328 21 V 0.184945 -0.168035 22 V 0.193661 -0.188125 23 V 0.209699 -0.151700 24 V 0.210092 -0.237068 25 V 0.216296 -0.211597 26 V 0.218230 -0.178885 27 V 0.224919 -0.243711 28 V 0.229015 -0.244549 29 V 0.234956 -0.245848 30 V 0.238253 -0.189027 31 V 0.239730 -0.207083 32 V 0.244451 -0.201752 33 V 0.244616 -0.228606 34 V 0.249278 -0.209637 Total kinetic energy from orbitals=-2.102708357883D+01 Exact polarizability: 62.771 0.000 67.150 6.709 0.000 33.560 Approx polarizability: 52.490 0.000 60.145 7.637 0.000 24.971 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 --- -949.0352 -0.7848 -0.2913 -0.0064 1.7169 2.8455 Low frequencies --- 3.8665 144.9838 200.5814 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5113822 4.9008594 3.6309810 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 -- -949.0352 144.9838 200.5814 Red. masses -- 6.8315 2.0449 4.7311 Frc consts -- 3.6252 0.0253 0.1121 IR Inten -- 15.7085 0.5765 2.1970 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 0.26 -0.14 -0.10 4 6 0.33 0.09 -0.09 0.07 0.05 0.05 -0.24 -0.15 0.11 5 1 -0.25 -0.07 0.17 0.10 0.12 0.02 -0.03 -0.10 0.01 6 1 0.10 0.06 -0.07 0.06 0.04 0.14 -0.26 -0.14 0.10 7 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 -0.12 -0.08 0.06 8 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 0.12 -0.08 -0.06 9 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 -0.22 -0.04 0.12 10 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 0.22 -0.04 -0.12 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 0.02 -0.28 0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 0.17 0.30 0.09 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 -- 272.2903 355.0917 406.9044 Red. masses -- 2.6564 2.7480 2.0298 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4115 0.6351 1.2575 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 -0.05 0.01 0.06 2 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 -0.28 -0.02 0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 0.06 0.00 0.09 4 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 0.05 0.01 -0.06 5 1 -0.13 0.22 0.14 -0.02 -0.47 0.07 0.28 -0.02 -0.13 6 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 -0.06 0.00 -0.09 7 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 0.03 0.12 8 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 0.03 -0.12 9 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 -0.39 -0.01 0.36 10 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 0.39 -0.01 -0.36 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 -0.17 0.03 0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 -0.18 -0.06 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 -- 467.3798 592.4240 662.0036 Red. masses -- 3.6314 2.3565 1.0870 Frc consts -- 0.4674 0.4873 0.2807 IR Inten -- 3.5533 3.2347 6.0057 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 5 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 6 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 7 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 8 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 9 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 10 1 -0.25 0.07 0.22 0.22 -0.05 0.08 0.03 0.00 -0.01 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 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 -0.08 -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 -- 712.9933 796.8127 863.1611 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7651 0.0022 9.0525 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 2 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 3 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 4 6 0.00 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 5 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 6 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 7 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 8 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 9 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 10 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 11 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 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 -- 897.9109 924.2100 926.9891 Red. masses -- 1.2699 1.1335 1.0663 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9474 26.7361 0.8807 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 4 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 5 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.05 0.01 0.02 6 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 7 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 8 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 9 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 -0.02 0.03 10 1 0.20 -0.06 -0.19 -0.33 0.02 0.27 0.00 -0.02 -0.03 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 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 -- 954.6971 973.5212 1035.6071 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4636 2.0823 0.7654 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 4 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 5 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 6 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 7 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 8 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 9 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 10 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 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 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 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 -- 1047.8589 1092.2754 1092.6642 Red. masses -- 1.4824 1.2135 1.3314 Frc consts -- 0.9590 0.8530 0.9365 IR Inten -- 10.1439 111.2479 2.1317 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 2 1 -0.15 -0.31 -0.10 0.32 -0.05 -0.11 -0.34 0.14 0.15 3 1 0.39 0.05 0.28 0.24 -0.04 -0.15 -0.33 0.03 0.10 4 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.03 5 1 0.15 -0.31 0.10 0.34 0.06 -0.12 0.31 0.13 -0.14 6 1 -0.39 0.05 -0.28 0.26 0.04 -0.15 0.31 0.03 -0.09 7 6 -0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 0.02 0.00 8 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.01 9 1 -0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 0.08 -0.04 10 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 11 6 0.03 0.00 -0.01 -0.04 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.30 -0.07 -0.15 -0.27 0.09 0.14 13 1 -0.20 0.04 0.05 0.35 -0.08 -0.11 -0.36 0.01 0.07 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.20 0.04 -0.05 0.38 0.08 -0.11 0.33 0.01 -0.07 16 1 0.13 0.02 -0.08 0.31 0.08 -0.16 0.25 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4063 1176.4287 1247.8375 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3239 3.2340 0.8766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 0.05 0.00 0.05 2 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 0.12 0.20 0.10 3 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 0.03 0.01 0.08 4 6 0.01 0.00 0.00 -0.03 0.04 -0.02 -0.05 0.00 -0.05 5 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 -0.12 0.20 -0.10 6 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 -0.03 0.01 -0.08 7 6 0.00 0.00 0.00 0.06 0.07 0.04 0.01 0.03 0.02 8 6 0.00 0.00 0.00 0.06 -0.07 0.04 -0.01 0.03 -0.02 9 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 0.26 -0.55 0.21 10 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 -0.26 -0.55 -0.21 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 -0.04 0.00 0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 -0.01 -0.01 -0.01 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 -- 1298.0712 1306.1305 1324.1549 Red. masses -- 1.1637 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1867 0.3244 23.9046 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 4 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 5 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 6 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 7 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 9 1 0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 10 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 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 -- 1328.2313 1388.6872 1443.9534 Red. masses -- 1.1035 2.1695 3.9001 Frc consts -- 1.1470 2.4650 4.7911 IR Inten -- 9.6614 15.5419 1.3742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 2 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 3 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 4 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 5 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 6 1 -0.26 0.00 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 7 6 0.02 -0.03 0.03 0.07 0.12 0.06 -0.05 0.21 -0.04 8 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 9 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 10 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.25 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.05 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.25 -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 -- 1605.8866 1609.7333 2704.6781 Red. masses -- 8.9503 7.0488 1.0872 Frc consts -- 13.5994 10.7615 4.6858 IR Inten -- 1.5970 0.1670 0.7436 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 0.20 0.18 0.20 0.00 -0.01 0.01 2 1 -0.11 0.14 -0.02 0.09 -0.16 0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.10 -0.04 -0.02 0.16 -0.09 0.01 0.08 0.00 4 6 -0.12 0.14 -0.13 -0.20 0.19 -0.20 0.00 -0.01 -0.01 5 1 -0.11 -0.13 -0.01 -0.09 -0.16 -0.09 0.05 0.05 0.14 6 1 -0.05 0.09 -0.05 0.02 0.16 0.09 -0.01 0.08 0.00 7 6 0.14 -0.35 0.12 0.25 -0.21 0.24 0.00 0.00 0.00 8 6 0.14 0.35 0.13 -0.25 -0.21 -0.23 0.00 0.00 0.00 9 1 -0.01 -0.03 0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 10 1 -0.01 0.02 0.07 0.08 0.37 0.00 0.02 -0.02 0.03 11 6 -0.01 0.39 0.01 0.01 -0.01 -0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 -0.05 0.03 0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 0.02 0.01 0.06 -0.26 0.39 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 -- 2708.7182 2711.7548 2735.8039 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4584 9.9955 86.9608 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 -0.16 0.16 -0.48 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 0.05 0.36 -0.01 0.01 0.06 0.00 4 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 5 1 0.18 0.16 0.52 0.17 0.16 0.49 -0.01 -0.01 -0.03 6 1 -0.05 0.35 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 7 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 8 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 9 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 10 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 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 0.04 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0803 2758.4532 2762.5989 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7207 4.7288 IR Inten -- 65.8852 90.8559 28.2866 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 5 1 0.04 0.03 0.11 0.02 0.03 0.07 -0.10 -0.13 -0.32 6 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 7 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 8 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 9 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.01 -0.01 -0.02 10 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 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 0.35 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.19 0.19 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7548 2771.6789 2774.1595 Red. masses -- 1.0705 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7723 IR Inten -- 118.0179 24.7535 140.7559 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 2 1 -0.07 0.07 -0.20 0.09 -0.12 0.29 0.06 -0.07 0.18 3 1 -0.01 -0.10 0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 4 6 0.01 0.00 0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 5 1 -0.07 -0.07 -0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 6 1 -0.01 0.10 0.02 0.06 -0.51 -0.05 -0.03 0.26 0.03 7 6 0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 8 6 0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 9 1 -0.34 -0.29 -0.42 -0.04 -0.03 -0.05 -0.04 -0.03 -0.05 10 1 -0.33 0.29 -0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 11 6 0.00 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 0.07 0.07 0.11 0.13 0.13 0.18 0.21 0.22 0.31 13 1 -0.03 0.10 -0.16 -0.04 0.12 -0.20 -0.07 0.22 -0.37 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 -0.17 -0.04 -0.11 -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 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 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 -- 410.22802 466.81378 734.93328 X 0.99964 -0.00001 0.02684 Y 0.00001 1.00000 0.00000 Z -0.02684 0.00000 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18554 0.11785 Rotational constants (GHZ): 4.39936 3.86608 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.2 (Joules/Mol) 81.09326 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.60 288.59 391.76 510.90 585.44 (Kelvin) 672.45 852.36 952.47 1025.84 1146.43 1241.89 1291.89 1329.73 1333.73 1373.59 1400.68 1490.01 1507.63 1571.54 1572.10 1629.28 1692.62 1795.36 1867.63 1879.23 1905.16 1911.03 1998.01 2077.52 2310.51 2316.04 3891.42 3897.24 3901.61 3936.21 3959.62 3968.79 3974.76 3976.42 3987.82 3991.39 Zero-point correction= 0.129230 (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 83.343 18.815 11.935 Vibration 1 0.616 1.908 2.737 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 0.129156D-45 -45.888885 -105.663062 Total V=0 0.357122D+14 13.552817 31.206515 Vib (Bot) 0.329051D-58 -58.482737 -134.661478 Vib (Bot) 1 0.140056D+01 0.146301 0.336869 Vib (Bot) 2 0.993866D+00 -0.002672 -0.006153 Vib (Bot) 3 0.708932D+00 -0.149396 -0.343996 Vib (Bot) 4 0.517858D+00 -0.285790 -0.658055 Vib (Bot) 5 0.435805D+00 -0.360708 -0.830560 Vib (Bot) 6 0.361689D+00 -0.441665 -1.016971 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370379 Vib (V=0) 0.909840D+01 0.958965 2.208098 Vib (V=0) 1 0.198713D+01 0.298226 0.686692 Vib (V=0) 2 0.161255D+01 0.207513 0.477817 Vib (V=0) 3 0.136752D+01 0.135932 0.312996 Vib (V=0) 4 0.121984D+01 0.086305 0.198724 Vib (V=0) 5 0.116327D+01 0.065680 0.151234 Vib (V=0) 6 0.111711D+01 0.048094 0.110741 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134293D+06 5.128055 11.807783 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020006 -0.000003945 -0.000003820 2 1 0.000006588 0.000001501 -0.000005680 3 1 -0.000006696 0.000004745 0.000006147 4 6 0.000031869 -0.000025327 0.000006558 5 1 0.000012073 -0.000000310 0.000000080 6 1 -0.000008758 -0.000004339 0.000005692 7 6 0.000008816 0.000076999 -0.000032352 8 6 -0.000001239 -0.000059607 -0.000015253 9 1 -0.000004223 0.000001787 0.000003380 10 1 -0.000005027 0.000000140 0.000004367 11 6 -0.000018171 0.000054076 0.000014430 12 1 -0.000001602 -0.000005198 0.000003663 13 1 0.000000206 0.000002854 -0.000003530 14 6 -0.000025508 -0.000043094 0.000013329 15 1 -0.000017475 -0.000003524 -0.000002242 16 1 0.000009142 0.000003243 0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076999 RMS 0.000020494 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048825 RMS 0.000009014 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 --- -0.08745 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02804 0.02905 Eigenvalues --- 0.03425 0.03794 0.04041 0.04062 0.04173 Eigenvalues --- 0.04479 0.05027 0.05609 0.05697 0.08644 Eigenvalues --- 0.10728 0.10907 0.12441 0.22402 0.22426 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.38999 0.54573 Eigenvalues --- 0.54982 0.63945 Eigenvectors required to have negative eigenvalues: R9 R4 R11 R16 D50 1 0.54050 0.54049 0.15195 -0.15133 -0.14979 D54 D23 D4 R3 R8 1 0.14977 -0.13689 0.13689 -0.13128 -0.13127 Angle between quadratic step and forces= 73.84 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014801 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60741 0.00001 0.00000 -0.00003 -0.00003 2.60738 R4 3.99611 -0.00002 0.00000 0.00015 0.00015 3.99626 R5 4.30032 -0.00001 0.00000 -0.00045 -0.00045 4.29987 R6 2.05140 0.00001 0.00000 0.00001 0.00001 2.05141 R7 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R8 2.60736 0.00004 0.00000 0.00002 0.00002 2.60738 R9 3.99612 -0.00003 0.00000 0.00014 0.00014 3.99626 R10 4.30006 -0.00001 0.00000 -0.00019 -0.00019 4.29987 R11 2.66668 -0.00005 0.00000 -0.00007 -0.00007 2.66661 R12 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R13 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R14 2.04619 0.00000 0.00000 -0.00001 -0.00001 2.04619 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.61111 0.00004 0.00000 0.00003 0.00003 2.61114 R17 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 R18 2.04618 0.00001 0.00000 0.00001 0.00001 2.04619 A1 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97862 A2 2.12513 0.00000 0.00000 0.00008 0.00008 2.12521 A3 1.52563 0.00000 0.00000 -0.00025 -0.00025 1.52537 A4 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A5 1.78109 0.00001 0.00000 0.00025 0.00025 1.78134 A6 1.74412 -0.00001 0.00000 -0.00011 -0.00011 1.74401 A7 1.41964 0.00000 0.00000 0.00030 0.00030 1.41994 A8 1.97864 0.00000 0.00000 -0.00002 -0.00002 1.97862 A9 2.12512 0.00000 0.00000 0.00008 0.00008 2.12521 A10 1.52565 0.00000 0.00000 -0.00027 -0.00027 1.52537 A11 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A12 1.78105 0.00001 0.00000 0.00029 0.00029 1.78134 A13 1.74419 -0.00001 0.00000 -0.00018 -0.00018 1.74401 A14 1.41971 0.00000 0.00000 0.00023 0.00023 1.41994 A15 2.10676 0.00001 0.00000 0.00008 0.00008 2.10684 A16 2.09689 0.00000 0.00000 -0.00003 -0.00003 2.09686 A17 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A18 2.10679 0.00001 0.00000 0.00006 0.00006 2.10684 A19 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A20 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A21 1.56397 0.00001 0.00000 0.00003 0.00003 1.56401 A22 1.57223 0.00000 0.00000 -0.00015 -0.00015 1.57209 A23 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A24 1.99318 0.00000 0.00000 0.00006 0.00006 1.99325 A25 2.11020 0.00000 0.00000 -0.00008 -0.00008 2.11013 A26 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A27 1.38548 -0.00001 0.00000 0.00003 0.00003 1.38550 A28 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A29 1.57239 -0.00001 0.00000 -0.00030 -0.00030 1.57209 A30 1.56392 0.00001 0.00000 0.00008 0.00008 1.56401 A31 2.10568 0.00000 0.00000 0.00006 0.00006 2.10574 A32 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11013 A33 1.99314 0.00000 0.00000 0.00010 0.00010 1.99325 A34 1.38561 -0.00001 0.00000 -0.00011 -0.00011 1.38550 D1 -1.38473 -0.00001 0.00000 -0.00021 -0.00021 -1.38493 D2 2.14246 -0.00001 0.00000 -0.00032 -0.00032 2.14214 D3 0.39571 0.00000 0.00000 -0.00004 -0.00004 0.39566 D4 -0.58464 0.00001 0.00000 0.00039 0.00039 -0.58425 D5 2.73940 0.00000 0.00000 0.00013 0.00013 2.73953 D6 2.97132 0.00001 0.00000 0.00027 0.00027 2.97159 D7 0.01218 0.00000 0.00000 0.00001 0.00001 0.01219 D8 1.04066 0.00001 0.00000 0.00003 0.00003 1.04069 D9 -1.91849 0.00000 0.00000 -0.00022 -0.00022 -1.91871 D10 -0.92875 0.00000 0.00000 0.00021 0.00021 -0.92854 D11 -2.92193 0.00000 0.00000 0.00014 0.00014 -2.92179 D12 1.21694 0.00000 0.00000 0.00014 0.00014 1.21709 D13 1.04959 0.00000 0.00000 0.00012 0.00012 1.04971 D14 -0.94359 0.00000 0.00000 0.00005 0.00005 -0.94354 D15 -3.08791 0.00000 0.00000 0.00005 0.00005 -3.08785 D16 -3.05463 0.00000 0.00000 0.00018 0.00018 -3.05445 D17 1.23538 0.00000 0.00000 0.00012 0.00012 1.23549 D18 -0.90894 0.00000 0.00000 0.00012 0.00012 -0.90882 D19 -0.87122 0.00000 0.00000 0.00009 0.00009 -0.87113 D20 1.38475 0.00001 0.00000 0.00018 0.00018 1.38493 D21 -2.14249 0.00001 0.00000 0.00035 0.00035 -2.14214 D22 -0.39564 0.00000 0.00000 -0.00002 -0.00002 -0.39566 D23 0.58476 -0.00001 0.00000 -0.00051 -0.00051 0.58425 D24 -2.73929 0.00000 0.00000 -0.00024 -0.00024 -2.73953 D25 -2.97127 -0.00001 0.00000 -0.00033 -0.00033 -2.97159 D26 -0.01213 0.00000 0.00000 -0.00006 -0.00006 -0.01219 D27 -1.04060 -0.00001 0.00000 -0.00009 -0.00009 -1.04069 D28 1.91853 0.00000 0.00000 0.00018 0.00018 1.91871 D29 -1.21718 0.00000 0.00000 0.00009 0.00009 -1.21709 D30 2.92164 0.00000 0.00000 0.00015 0.00015 2.92179 D31 0.92849 0.00000 0.00000 0.00005 0.00005 0.92854 D32 3.08769 0.00000 0.00000 0.00016 0.00016 3.08785 D33 0.94332 0.00000 0.00000 0.00022 0.00022 0.94354 D34 -1.04982 0.00000 0.00000 0.00011 0.00011 -1.04971 D35 0.90870 0.00000 0.00000 0.00012 0.00012 0.90882 D36 -1.23567 0.00000 0.00000 0.00018 0.00018 -1.23549 D37 3.05437 0.00000 0.00000 0.00007 0.00007 3.05445 D38 0.87103 -0.00001 0.00000 0.00010 0.00010 0.87113 D39 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D40 2.96235 0.00001 0.00000 0.00026 0.00026 2.96261 D41 -2.96236 -0.00001 0.00000 -0.00026 -0.00026 -2.96261 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 0.39879 0.00000 0.00000 -0.00003 -0.00003 0.39876 D44 1.96810 0.00000 0.00000 -0.00018 -0.00018 1.96792 D45 -1.57521 0.00000 0.00000 -0.00006 -0.00006 -1.57527 D46 0.00015 0.00000 0.00000 -0.00015 -0.00015 0.00000 D47 1.78896 -0.00001 0.00000 -0.00049 -0.00049 1.78847 D48 -1.78020 -0.00001 0.00000 -0.00022 -0.00022 -1.78043 D49 1.78056 0.00000 0.00000 -0.00013 -0.00013 1.78043 D50 -2.71381 -0.00001 0.00000 -0.00048 -0.00048 -2.71429 D51 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D52 -1.78847 0.00000 0.00000 0.00000 0.00000 -1.78847 D53 0.00035 -0.00001 0.00000 -0.00035 -0.00035 0.00000 D54 2.71437 0.00000 0.00000 -0.00008 -0.00008 2.71429 D55 -0.39872 0.00000 0.00000 -0.00004 -0.00004 -0.39876 D56 1.57526 0.00000 0.00000 0.00001 0.00001 1.57527 D57 -1.96817 0.00000 0.00000 0.00025 0.00025 -1.96792 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000670 0.001800 YES RMS Displacement 0.000148 0.001200 YES Predicted change in Energy=-2.398056D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,12) 2.2756 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0856 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0819 -DE/DX = 0.0 ! ! R8 R(4,7) 1.3798 -DE/DX = 0.0 ! ! R9 R(4,14) 2.1147 -DE/DX = 0.0 ! ! R10 R(5,16) 2.2755 -DE/DX = 0.0 ! ! R11 R(7,8) 1.4111 -DE/DX = 0.0 ! ! R12 R(7,9) 1.0897 -DE/DX = 0.0 ! ! R13 R(8,10) 1.0897 -DE/DX = 0.0 ! ! R14 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R15 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R17 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R18 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.369 -DE/DX = 0.0 ! ! A2 A(2,1,8) 121.7609 -DE/DX = 0.0 ! ! A3 A(2,1,11) 87.4119 -DE/DX = 0.0 ! ! A4 A(3,1,8) 120.9579 -DE/DX = 0.0 ! ! A5 A(3,1,11) 102.049 -DE/DX = 0.0 ! ! A6 A(8,1,11) 99.9307 -DE/DX = 0.0 ! ! A7 A(1,2,12) 81.3394 -DE/DX = 0.0 ! ! A8 A(5,4,6) 113.3677 -DE/DX = 0.0 ! ! A9 A(5,4,7) 121.7605 -DE/DX = 0.0 ! ! A10 A(5,4,14) 87.4131 -DE/DX = 0.0 ! ! A11 A(6,4,7) 120.9585 -DE/DX = 0.0 ! ! A12 A(6,4,14) 102.0466 -DE/DX = 0.0 ! ! A13 A(7,4,14) 99.9345 -DE/DX = 0.0 ! ! A14 A(4,5,16) 81.3435 -DE/DX = 0.0 ! ! A15 A(4,7,8) 120.7087 -DE/DX = 0.0 ! ! A16 A(4,7,9) 120.1428 -DE/DX = 0.0 ! ! A17 A(8,7,9) 118.342 -DE/DX = 0.0 ! ! A18 A(1,8,7) 120.7099 -DE/DX = 0.0 ! ! A19 A(1,8,10) 120.1418 -DE/DX = 0.0 ! ! A20 A(7,8,10) 118.3419 -DE/DX = 0.0 ! ! A21 A(1,11,12) 89.6092 -DE/DX = 0.0 ! ! A22 A(1,11,13) 90.0823 -DE/DX = 0.0 ! ! A23 A(1,11,14) 109.8864 -DE/DX = 0.0 ! ! A24 A(12,11,13) 114.2009 -DE/DX = 0.0 ! ! A25 A(12,11,14) 120.9058 -DE/DX = 0.0 ! ! A26 A(13,11,14) 120.6469 -DE/DX = 0.0 ! ! A27 A(2,12,11) 79.382 -DE/DX = 0.0 ! ! A28 A(4,14,11) 109.8871 -DE/DX = 0.0 ! ! A29 A(4,14,15) 90.0911 -DE/DX = 0.0 ! ! A30 A(4,14,16) 89.6061 -DE/DX = 0.0 ! ! A31 A(11,14,15) 120.6463 -DE/DX = 0.0 ! ! A32 A(11,14,16) 120.9058 -DE/DX = 0.0 ! ! A33 A(15,14,16) 114.1988 -DE/DX = 0.0 ! ! A34 A(5,16,14) 79.3898 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3389 -DE/DX = 0.0 ! ! D2 D(8,1,2,12) 122.7541 -DE/DX = 0.0 ! ! D3 D(11,1,2,12) 22.6723 -DE/DX = 0.0 ! ! D4 D(2,1,8,7) -33.4974 -DE/DX = 0.0 ! ! D5 D(2,1,8,10) 156.956 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) 170.2442 -DE/DX = 0.0 ! ! D7 D(3,1,8,10) 0.6976 -DE/DX = 0.0 ! ! D8 D(11,1,8,7) 59.6252 -DE/DX = 0.0 ! ! D9 D(11,1,8,10) -109.9214 -DE/DX = 0.0 ! ! D10 D(2,1,11,12) -53.2133 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -167.4143 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 69.7256 -DE/DX = 0.0 ! ! D13 D(3,1,11,12) 60.1371 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) -54.0639 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) -176.9241 -DE/DX = 0.0 ! ! D16 D(8,1,11,12) -175.0172 -DE/DX = 0.0 ! ! D17 D(8,1,11,13) 70.7818 -DE/DX = 0.0 ! ! D18 D(8,1,11,14) -52.0784 -DE/DX = 0.0 ! ! D19 D(1,2,12,11) -49.9173 -DE/DX = 0.0 ! ! D20 D(6,4,5,16) 79.3403 -DE/DX = 0.0 ! ! D21 D(7,4,5,16) -122.7557 -DE/DX = 0.0 ! ! D22 D(14,4,5,16) -22.6687 -DE/DX = 0.0 ! ! D23 D(5,4,7,8) 33.5042 -DE/DX = 0.0 ! ! D24 D(5,4,7,9) -156.95 -DE/DX = 0.0 ! ! D25 D(6,4,7,8) -170.241 -DE/DX = 0.0 ! ! D26 D(6,4,7,9) -0.6952 -DE/DX = 0.0 ! ! D27 D(14,4,7,8) -59.6221 -DE/DX = 0.0 ! ! D28 D(14,4,7,9) 109.9237 -DE/DX = 0.0 ! ! D29 D(5,4,14,11) -69.739 -DE/DX = 0.0 ! ! D30 D(5,4,14,15) 167.3975 -DE/DX = 0.0 ! ! D31 D(5,4,14,16) 53.1987 -DE/DX = 0.0 ! ! D32 D(6,4,14,11) 176.9118 -DE/DX = 0.0 ! ! D33 D(6,4,14,15) 54.0483 -DE/DX = 0.0 ! ! D34 D(6,4,14,16) -60.1504 -DE/DX = 0.0 ! ! D35 D(7,4,14,11) 52.0649 -DE/DX = 0.0 ! ! D36 D(7,4,14,15) -70.7986 -DE/DX = 0.0 ! ! D37 D(7,4,14,16) 175.0027 -DE/DX = 0.0 ! ! D38 D(4,5,16,14) 49.9061 -DE/DX = 0.0 ! ! D39 D(4,7,8,1) -0.0004 -DE/DX = 0.0 ! ! D40 D(4,7,8,10) 169.7304 -DE/DX = 0.0 ! ! D41 D(9,7,8,1) -169.7305 -DE/DX = 0.0 ! ! D42 D(9,7,8,10) 0.0003 -DE/DX = 0.0 ! ! D43 D(1,11,12,2) 22.8492 -DE/DX = 0.0 ! ! D44 D(13,11,12,2) 112.7637 -DE/DX = 0.0 ! ! D45 D(14,11,12,2) -90.2531 -DE/DX = 0.0 ! ! D46 D(1,11,14,4) 0.0085 -DE/DX = 0.0 ! ! D47 D(1,11,14,15) 102.4999 -DE/DX = 0.0 ! ! D48 D(1,11,14,16) -101.9982 -DE/DX = 0.0 ! ! D49 D(12,11,14,4) 102.0187 -DE/DX = 0.0 ! ! D50 D(12,11,14,15) -155.4899 -DE/DX = 0.0 ! ! D51 D(12,11,14,16) 0.0119 -DE/DX = 0.0 ! ! D52 D(13,11,14,4) -102.4715 -DE/DX = 0.0 ! ! D53 D(13,11,14,15) 0.0199 -DE/DX = 0.0 ! ! D54 D(13,11,14,16) 155.5217 -DE/DX = 0.0 ! ! D55 D(4,14,16,5) -22.8451 -DE/DX = 0.0 ! ! D56 D(11,14,16,5) 90.2559 -DE/DX = 0.0 ! ! 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A. LINCOLN 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 Mon Oct 17 17:01:06 2016.