Entering Link 1 = C:\G09W\l1.exe PID= 11132. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\Cyclohexene opt t o TS PM6 2-1 jmol2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25823 0.70907 -0.28491 C 1.26238 -0.70207 -0.28512 H 1.8429 1.2282 -1.04388 H 1.85005 -1.21748 -1.04433 C 0.37534 1.41102 0.50981 H 0.25866 2.48115 0.40117 H 0.06097 1.04003 1.48039 C 0.38389 -1.40947 0.50949 H 0.27299 -2.48011 0.40018 H 0.06715 -1.04063 1.48007 C -1.45476 -0.69463 -0.25386 H -1.28995 -1.24673 -1.17124 H -1.98041 -1.25196 0.51131 C -1.45819 0.6871 -0.25411 H -1.98753 1.24196 0.51037 H -1.29621 1.23953 -1.17185 Add virtual bond connecting atoms C11 and C8 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C5 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3797 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1141 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1153 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7109 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1413 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3391 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7143 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.1415 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9545 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7626 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3631 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0559 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.4147 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 120.9613 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 121.7705 calculate D2E/DX2 analytically ! ! A15 A(2,8,11) 99.9247 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3697 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0556 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.3758 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0645 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.5994 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2031 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6546 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9068 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.8894 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 89.6216 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.1041 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.8979 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6443 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1965 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0045 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.7441 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.7274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.0121 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -170.268 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 33.4973 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -59.6351 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.7203 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -156.955 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 109.9126 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 170.2297 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -33.4723 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,11) 59.6054 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.6745 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 156.9725 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,11) -109.9498 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.102 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 175.0382 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -70.7655 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 176.9501 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -60.1137 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 54.0826 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -69.7048 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 53.2314 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) 167.4278 calculate D2E/DX2 analytically ! ! D26 D(2,8,11,12) 70.8286 calculate D2E/DX2 analytically ! ! D27 D(2,8,11,13) -174.9682 calculate D2E/DX2 analytically ! ! D28 D(2,8,11,14) -52.0324 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -54.0209 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 60.1824 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -176.8818 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -167.3646 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.1613 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 69.7745 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0394 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.0633 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.469 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) -102.501 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.4751 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0075 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) 101.9589 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.065 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5326 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089662 2.153746 0.000000 4 H 2.153732 1.089677 2.445690 0.000000 5 C 1.379785 2.425672 2.145015 3.391035 0.000000 6 H 2.147117 3.407536 2.483515 4.278064 1.081940 7 H 2.158526 2.755962 3.095573 3.830321 1.085576 8 C 2.425637 1.379697 3.391003 2.144950 2.820496 9 H 3.407476 2.147083 4.278017 2.483530 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054782 2.717336 3.898199 3.438021 2.892448 12 H 3.332257 2.756128 3.994518 3.142694 3.558474 13 H 3.868899 3.384134 4.815333 4.134438 3.555420 14 C 2.716686 3.054873 3.437104 3.898243 2.114116 15 H 3.383993 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654613 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811255 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753052 2.377617 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568186 2.332578 2.893428 3.668281 2.884285 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753734 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381734 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258234 0.709065 -0.284905 2 6 0 1.262381 -0.702069 -0.285122 3 1 0 1.842897 1.228195 -1.043876 4 1 0 1.850047 -1.217485 -1.044326 5 6 0 0.375344 1.411016 0.509814 6 1 0 0.258661 2.481145 0.401170 7 1 0 0.060975 1.040032 1.480390 8 6 0 0.383890 -1.409467 0.509488 9 1 0 0.272989 -2.480112 0.400175 10 1 0 0.067152 -1.040632 1.480070 11 6 0 -1.454765 -0.694633 -0.253863 12 1 0 -1.289947 -1.246728 -1.171240 13 1 0 -1.980408 -1.251960 0.511309 14 6 0 -1.458190 0.687097 -0.254112 15 1 0 -1.987529 1.241964 0.510365 16 1 0 -1.296205 1.239527 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993083 3.8660796 2.4555710 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.377716750596 1.339938848763 -0.538392095242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.385555131899 -1.326717954192 -0.538802165813 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 H3 Shell 3 S 6 bf 9 - 9 3.482570470390 2.320951509192 -1.972639428044 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 H4 Shell 4 S 6 bf 10 - 10 3.496082165251 -2.300713910087 -1.973489804804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.709297485981 2.666433416886 0.963409167359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.488798268673 4.688684326763 0.758101761378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.115225621219 1.965375723349 2.797531998511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.725446682767 -2.663507028247 0.962793116640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.515874467083 -4.686732699347 0.756221483876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.126899153796 -1.966509420366 2.796927286148 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 -2.749106660142 -1.312665701150 -0.479731216625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.437646597016 -2.355974294876 -2.213322507233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.742428800213 -2.365862207918 0.966234307928 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 -2.755578813051 1.298425593521 -0.480201758432 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 -3.755885621480 2.346971158873 0.964450406458 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 -2.449472596002 2.342366760922 -2.214465791543 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 144.0467477441 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) = 0.112860218762 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=1.66D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.17D-03 Max=3.79D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.76D-04 Max=5.67D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.25D-04 Max=1.07D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.95D-05 Max=1.63D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.80D-06 Max=1.85D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=5.64D-07 Max=5.07D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.34D-07 Max=1.18D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 17 RMS=2.31D-08 Max=1.66D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.67D-09 Max=2.65D-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 -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18494 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 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42077 -0.30366 0.28818 -0.26968 0.18318 2 1PX -0.08901 -0.01615 -0.08370 -0.15050 0.01562 3 1PY -0.06876 0.06965 0.20431 0.20344 0.12119 4 1PZ 0.05897 -0.01152 0.06471 0.17739 0.00881 5 2 C 1S 0.42074 -0.30441 -0.28751 -0.26958 -0.18324 6 1PX -0.08938 -0.01550 0.08255 -0.14931 -0.01641 7 1PY 0.06824 -0.06921 0.20499 -0.20445 0.12110 8 1PZ 0.05900 -0.01171 -0.06467 0.17735 -0.00859 9 3 H 1S 0.13872 -0.12346 0.13533 -0.18309 0.11905 10 4 H 1S 0.13871 -0.12380 -0.13504 -0.18304 -0.11918 11 5 C 1S 0.34944 -0.08868 0.47066 0.36863 0.04140 12 1PX 0.04175 -0.11795 0.05616 -0.05875 0.16490 13 1PY -0.09831 0.03947 0.01128 0.08478 -0.02265 14 1PZ -0.05785 0.03537 -0.05758 0.12106 -0.05058 15 6 H 1S 0.12149 -0.01599 0.22682 0.21650 -0.00737 16 7 H 1S 0.16156 -0.00752 0.17523 0.23628 -0.03385 17 8 C 1S 0.34929 -0.08999 -0.47050 0.36870 -0.04125 18 1PX 0.04120 -0.11774 -0.05591 -0.05824 -0.16470 19 1PY 0.09859 -0.04018 0.01097 -0.08514 -0.02352 20 1PZ -0.05782 0.03557 0.05753 0.12098 0.05081 21 9 H 1S 0.12142 -0.01660 -0.22678 0.21652 0.00738 22 10 H 1S 0.16150 -0.00800 -0.17526 0.23629 0.03411 23 11 C 1S 0.27700 0.50602 -0.12006 -0.12811 0.40899 24 1PX 0.04574 -0.04524 -0.03293 0.05759 -0.03619 25 1PY 0.06301 0.14401 0.08486 -0.08292 -0.27855 26 1PZ 0.01254 -0.00513 -0.01090 0.06218 -0.00310 27 12 H 1S 0.11889 0.19653 -0.08236 -0.05947 0.27197 28 13 H 1S 0.11320 0.21057 -0.07963 -0.01909 0.28972 29 14 C 1S 0.27711 0.50632 0.11864 -0.12789 -0.40899 30 1PX 0.04610 -0.04449 0.03271 0.05720 0.03774 31 1PY -0.06271 -0.14403 0.08548 0.08339 -0.27831 32 1PZ 0.01258 -0.00507 0.01096 0.06222 0.00329 33 15 H 1S 0.11324 0.21079 0.07903 -0.01897 -0.28969 34 16 H 1S 0.11895 0.19673 0.08177 -0.05938 -0.27194 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 -0.28059 0.00130 0.02515 -0.01993 -0.01962 2 1PX -0.06996 0.12933 0.20783 0.18730 0.13985 3 1PY -0.16693 0.29760 -0.03732 -0.28558 0.05563 4 1PZ 0.11744 -0.23155 -0.13241 -0.16003 -0.07048 5 2 C 1S 0.28060 0.00143 0.02496 -0.01981 -0.01995 6 1PX 0.07097 0.13110 0.20747 0.18564 0.14076 7 1PY -0.16631 -0.29684 0.03869 0.28667 -0.05480 8 1PZ -0.11738 -0.23175 -0.13226 -0.16001 -0.07140 9 3 H 1S -0.25966 0.24383 0.13844 0.04711 0.10200 10 4 H 1S 0.25956 0.24398 0.13820 0.04725 0.10252 11 5 C 1S 0.23977 0.06017 -0.00934 -0.00420 0.02889 12 1PX -0.15024 0.01448 -0.08344 -0.24105 -0.00983 13 1PY 0.11859 0.34633 0.09846 0.04747 0.04783 14 1PZ 0.25312 -0.15523 0.15874 0.30673 0.14828 15 6 H 1S 0.18732 0.26319 0.05767 0.03531 0.03306 16 7 H 1S 0.24399 -0.14798 0.10454 0.23679 0.10586 17 8 C 1S -0.23983 0.06002 -0.00913 -0.00424 0.02867 18 1PX 0.14959 0.01647 -0.08286 -0.24076 -0.00993 19 1PY 0.11974 -0.34610 -0.09903 -0.04882 -0.05031 20 1PZ -0.25290 -0.15555 0.15885 0.30680 0.14755 21 9 H 1S -0.18748 0.26307 0.05776 0.03518 0.03475 22 10 H 1S -0.24388 -0.14813 0.10472 0.23686 0.10485 23 11 C 1S 0.14380 0.01047 -0.00310 -0.02078 0.02202 24 1PX -0.03164 -0.00540 -0.19995 0.11028 0.11438 25 1PY -0.09376 -0.09585 -0.04509 -0.19072 0.56161 26 1PZ -0.04946 -0.13632 0.42624 -0.22207 -0.03017 27 12 H 1S 0.12461 0.11926 -0.24209 0.19882 -0.16998 28 13 H 1S 0.07776 -0.02113 0.28214 -0.07454 -0.25530 29 14 C 1S -0.14383 0.01020 -0.00302 -0.02074 0.02212 30 1PX 0.03208 -0.00583 -0.20033 0.10929 0.11727 31 1PY -0.09359 0.09562 0.04430 0.19120 -0.56101 32 1PZ 0.04999 -0.13628 0.42615 -0.22202 -0.02967 33 15 H 1S -0.07758 -0.02123 0.28219 -0.07446 -0.25514 34 16 H 1S -0.12490 0.11903 -0.24204 0.19877 -0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S -0.06372 0.02403 -0.06531 0.04691 -0.02033 2 1PX 0.14325 0.28729 -0.24728 0.04317 -0.14739 3 1PY 0.00479 0.18600 -0.02338 -0.38697 0.00538 4 1PZ -0.20131 0.27363 0.21025 0.19876 0.13714 5 2 C 1S 0.06364 0.02217 0.06584 0.04703 0.02023 6 1PX -0.14230 0.28189 0.25512 0.04156 0.14692 7 1PY 0.00333 -0.18370 -0.02741 0.38716 0.00537 8 1PZ 0.20136 0.27867 -0.20313 0.19810 -0.13785 9 3 H 1S 0.12720 0.05799 -0.27171 -0.22288 -0.16160 10 4 H 1S -0.12668 0.05095 0.27354 -0.22205 0.16213 11 5 C 1S -0.05066 -0.00771 0.05259 0.00577 0.01051 12 1PX -0.08874 0.31169 0.11803 0.07362 0.10559 13 1PY 0.48452 -0.04577 0.01096 0.33027 0.05680 14 1PZ -0.11714 0.23034 -0.29161 -0.03773 -0.23676 15 6 H 1S 0.34738 -0.08576 0.05248 0.26985 0.06222 16 7 H 1S -0.18641 0.09405 -0.19913 -0.15884 -0.18433 17 8 C 1S 0.05078 -0.00630 -0.05278 0.00570 -0.01048 18 1PX 0.08633 0.31409 -0.10967 0.07479 -0.10628 19 1PY 0.48481 0.04679 0.01182 -0.32956 0.05697 20 1PZ 0.11821 0.22227 0.29781 -0.03702 0.23669 21 9 H 1S -0.34733 -0.08408 -0.05512 0.26955 -0.06289 22 10 H 1S 0.18694 0.08849 0.20182 -0.15812 0.18463 23 11 C 1S 0.02244 0.01004 -0.00095 0.00360 -0.00035 24 1PX -0.00012 -0.30141 -0.12292 -0.16854 0.15864 25 1PY -0.00217 -0.03486 0.00110 0.10826 0.00128 26 1PZ 0.04529 -0.19313 0.26733 -0.04948 -0.37574 27 12 H 1S -0.02483 0.09435 -0.19852 -0.03115 0.27940 28 13 H 1S 0.03437 0.02203 0.20571 -0.00908 -0.28244 29 14 C 1S -0.02230 0.01000 0.00124 0.00352 0.00032 30 1PX 0.00046 -0.30510 0.11523 -0.16830 -0.15834 31 1PY -0.00491 0.03323 0.00256 -0.10913 0.00065 32 1PZ -0.04565 -0.18581 -0.27219 -0.04899 0.37595 33 15 H 1S -0.03560 0.02793 -0.20503 -0.00862 0.28242 34 16 H 1S 0.02410 0.08894 0.20093 -0.03153 -0.27954 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00070 0.00639 -0.00430 0.01679 -0.05374 2 1PX -0.19546 0.34811 -0.23011 0.34259 -0.30365 3 1PY -0.03520 0.02396 -0.04808 0.01007 -0.00375 4 1PZ -0.24457 0.30460 -0.21022 0.29165 -0.29862 5 2 C 1S -0.00027 0.00639 -0.00421 -0.01681 0.05369 6 1PX 0.21745 0.33510 -0.22766 -0.34465 0.30366 7 1PY -0.03530 -0.01981 0.04669 0.00855 -0.00201 8 1PZ 0.26345 0.28845 -0.20787 -0.29343 0.29844 9 3 H 1S 0.05346 -0.00834 -0.03350 -0.01115 0.00099 10 4 H 1S -0.05398 -0.00496 -0.03362 0.01084 -0.00104 11 5 C 1S 0.05617 -0.04630 -0.08128 -0.01859 -0.04934 12 1PX -0.46599 0.04978 0.47932 -0.02805 0.34794 13 1PY -0.16006 0.04337 0.14598 0.00701 0.09927 14 1PZ -0.26558 -0.03420 0.28370 -0.02019 0.18008 15 6 H 1S -0.04103 0.00996 0.00712 -0.00188 -0.02131 16 7 H 1S 0.00352 -0.09726 0.01235 -0.07274 0.01733 17 8 C 1S -0.05883 -0.04260 -0.08130 0.01785 0.04915 18 1PX 0.46947 0.02062 0.48022 0.03242 -0.34797 19 1PY -0.16009 -0.03315 -0.14355 0.00585 0.09727 20 1PZ 0.26297 -0.05080 0.28359 0.02285 -0.17976 21 9 H 1S 0.04161 0.00746 0.00703 0.00183 0.02133 22 10 H 1S -0.00973 -0.09676 0.01169 0.07278 -0.01734 23 11 C 1S 0.02789 0.07422 0.04567 -0.06984 -0.05840 24 1PX -0.20292 0.48436 0.21667 -0.48647 -0.34850 25 1PY -0.02640 -0.09798 -0.04190 0.06879 0.05537 26 1PZ -0.10304 0.18894 0.09174 -0.19646 -0.14625 27 12 H 1S 0.07637 0.02119 0.04260 0.03150 0.00203 28 13 H 1S 0.05243 0.00840 0.04829 0.04320 -0.00078 29 14 C 1S -0.02315 0.07599 0.04507 0.07044 0.05861 30 1PX 0.23284 0.46978 0.21160 0.48783 0.34850 31 1PY -0.01888 0.10196 0.04240 0.07184 0.05733 32 1PZ 0.11466 0.18232 0.08991 0.19739 0.14658 33 15 H 1S -0.05194 0.01179 0.04881 -0.04294 0.00078 34 16 H 1S -0.07488 0.02578 0.04288 -0.03110 -0.00191 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.14338 0.07233 0.00644 0.02403 -0.24260 2 1PX -0.05899 -0.29699 -0.00661 -0.00121 0.07311 3 1PY 0.56913 0.06103 -0.03692 0.01737 -0.15027 4 1PZ 0.04759 0.29517 -0.00625 0.00461 -0.06995 5 2 C 1S 0.14355 0.07188 -0.00610 0.02410 -0.24140 6 1PX 0.05527 -0.29640 0.00668 -0.00115 0.07154 7 1PY 0.56936 -0.06343 -0.03710 -0.01706 0.15112 8 1PZ -0.04711 0.29516 0.00638 0.00456 -0.06947 9 3 H 1S -0.11061 0.31079 0.01442 -0.02078 0.16615 10 4 H 1S 0.11086 0.31077 -0.01458 -0.02068 0.16600 11 5 C 1S -0.03961 -0.14406 0.02909 -0.01875 0.14561 12 1PX -0.13083 -0.22051 0.00094 -0.00932 0.11086 13 1PY 0.22563 0.08844 0.00227 0.03992 -0.40390 14 1PZ 0.02716 0.31202 0.00550 -0.01828 0.07950 15 6 H 1S -0.24697 0.04578 -0.02684 -0.02814 0.29820 16 7 H 1S 0.07512 -0.20603 -0.01935 0.03866 -0.28588 17 8 C 1S 0.03943 -0.14391 -0.02928 -0.01855 0.14499 18 1PX 0.12929 -0.21991 -0.00112 -0.00907 0.10802 19 1PY 0.22610 -0.09005 0.00161 -0.03995 0.40413 20 1PZ -0.02674 0.31174 -0.00560 -0.01830 0.08030 21 9 H 1S 0.24687 0.04537 0.02629 -0.02828 0.29843 22 10 H 1S -0.07524 -0.20581 0.01978 0.03852 -0.28606 23 11 C 1S 0.01088 0.00309 0.20516 -0.02560 0.01628 24 1PX 0.00020 0.01138 0.06717 0.17158 0.00055 25 1PY 0.02357 -0.00191 0.62766 0.01950 -0.01595 26 1PZ 0.00053 -0.00454 0.02451 -0.39931 -0.04757 27 12 H 1S 0.00331 -0.00750 0.16533 -0.36618 -0.06317 28 13 H 1S 0.00904 0.00533 0.16680 0.41168 0.02797 29 14 C 1S -0.01085 0.00311 -0.20512 -0.02424 0.01609 30 1PX -0.00032 0.01145 -0.06923 0.17265 0.00040 31 1PY 0.02358 0.00182 0.62730 -0.02309 0.01642 32 1PZ -0.00047 -0.00452 -0.02756 -0.39936 -0.04773 33 15 H 1S -0.00913 0.00538 -0.16419 0.41315 0.02793 34 16 H 1S -0.00328 -0.00743 -0.16804 -0.36530 -0.06337 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 -0.35192 0.34017 -0.00584 0.07378 -0.15058 2 1PX 0.24860 0.13166 0.05849 0.04244 0.07798 3 1PY -0.03036 -0.05499 -0.03329 0.00476 0.28525 4 1PZ -0.17368 -0.15553 -0.08066 -0.07030 -0.10193 5 2 C 1S 0.35238 -0.34053 -0.00682 -0.07385 0.15205 6 1PX -0.24883 -0.13141 0.05819 -0.04257 -0.07928 7 1PY -0.03213 -0.05559 0.03314 0.00454 0.28363 8 1PZ 0.17417 0.15568 -0.08042 0.07038 0.10140 9 3 H 1S 0.04820 -0.39956 -0.05209 -0.11411 -0.11132 10 4 H 1S -0.04809 0.40002 -0.05140 0.11427 0.10936 11 5 C 1S 0.21316 -0.16713 0.39975 0.00822 -0.18658 12 1PX 0.23199 0.01905 -0.04626 0.01077 0.05158 13 1PY -0.03741 0.11577 0.14280 0.01549 -0.36968 14 1PZ -0.34144 -0.15130 0.14486 0.01114 0.00831 15 6 H 1S -0.14895 -0.00112 -0.38468 -0.00013 0.43431 16 7 H 1S 0.20178 0.31435 -0.32118 0.00317 0.02419 17 8 C 1S -0.21344 0.16667 0.39963 -0.00853 0.18668 18 1PX -0.23206 -0.01952 -0.04546 -0.01069 -0.05023 19 1PY -0.04012 0.11598 -0.14238 0.01548 -0.36981 20 1PZ 0.34145 0.15093 0.14471 -0.01126 -0.00736 21 9 H 1S 0.14798 0.00175 -0.38403 0.00040 -0.43422 22 10 H 1S -0.20126 -0.31386 -0.32132 -0.00288 -0.02522 23 11 C 1S -0.00710 0.08890 0.09923 -0.47050 0.02688 24 1PX 0.01920 -0.03853 -0.02229 0.13201 0.00488 25 1PY -0.00754 0.02373 -0.06816 -0.03102 0.04010 26 1PZ 0.00282 0.01456 -0.01955 -0.06257 -0.02924 27 12 H 1S 0.00446 -0.03587 -0.10364 0.25256 -0.01904 28 13 H 1S 0.00307 -0.07160 -0.07829 0.40755 0.02319 29 14 C 1S 0.00711 -0.08901 0.09927 0.47107 -0.02646 30 1PX -0.01919 0.03849 -0.02276 -0.13209 -0.00515 31 1PY -0.00764 0.02384 0.06775 -0.03126 0.04041 32 1PZ -0.00272 -0.01452 -0.01962 0.06225 0.02916 33 15 H 1S -0.00316 0.07171 -0.07823 -0.40796 -0.02357 34 16 H 1S -0.00439 0.03599 -0.10350 -0.25330 0.01861 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29855 0.01272 0.01766 0.06279 2 1PX -0.06728 -0.01007 0.03882 0.19779 3 1PY -0.24300 -0.02369 0.01528 0.05271 4 1PZ 0.12806 0.01385 -0.02907 -0.26122 5 2 C 1S -0.29786 -0.01259 0.01753 -0.06270 6 1PX -0.06882 0.01052 0.03825 -0.19821 7 1PY 0.24389 -0.02375 -0.01468 0.05140 8 1PZ 0.12837 -0.01410 -0.02826 0.26137 9 3 H 1S 0.39626 0.01071 -0.05183 -0.28374 10 4 H 1S 0.39649 -0.01112 -0.05088 0.28378 11 5 C 1S 0.09200 -0.00076 0.10208 0.31141 12 1PX 0.12627 -0.00488 -0.04618 -0.02312 13 1PY 0.14277 0.02429 -0.01161 -0.08967 14 1PZ -0.22852 -0.01020 0.05713 0.17348 15 6 H 1S -0.19817 -0.02458 -0.06167 -0.10405 16 7 H 1S 0.17187 0.01543 -0.12883 -0.38406 17 8 C 1S 0.09283 0.00148 0.10143 -0.31195 18 1PX 0.12700 0.00441 -0.04626 0.02381 19 1PY -0.14363 0.02452 0.01091 -0.08956 20 1PZ -0.22898 0.01064 0.05675 -0.17371 21 9 H 1S -0.20018 0.02427 -0.06171 0.10433 22 10 H 1S 0.17215 -0.01643 -0.12798 0.38465 23 11 C 1S -0.04505 0.10632 -0.35989 0.06511 24 1PX 0.00370 0.16409 0.05103 0.01034 25 1PY 0.03329 0.00665 0.27320 -0.01641 26 1PZ 0.00735 -0.45118 0.04905 0.00114 27 12 H 1S 0.04558 -0.42509 0.37605 -0.05698 28 13 H 1S 0.04091 0.27241 0.33072 -0.05631 29 14 C 1S -0.04513 -0.10907 -0.35849 -0.06444 30 1PX 0.00385 -0.16369 0.05358 -0.01035 31 1PY -0.03315 0.00392 -0.27265 -0.01595 32 1PZ 0.00759 0.45118 0.04594 -0.00120 33 15 H 1S 0.04077 -0.26955 0.33208 0.05564 34 16 H 1S 0.04572 0.42765 0.37238 0.05632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.05272 1.00942 3 1PY 0.02916 0.02699 0.99326 4 1PZ -0.03458 -0.00513 -0.02305 1.05074 5 2 C 1S 0.28489 0.01803 -0.48751 0.03082 1.10056 6 1PX 0.01519 0.36975 -0.01064 0.24242 0.05286 7 1PY 0.48760 0.01654 -0.64805 0.01709 -0.02882 8 1PZ 0.03100 0.24247 -0.01597 0.31150 -0.03462 9 3 H 1S 0.56721 0.42442 0.38140 -0.56404 -0.01954 10 4 H 1S -0.01954 -0.00772 0.01993 -0.01001 0.56719 11 5 C 1S 0.29851 -0.36490 0.23769 0.25167 -0.00277 12 1PX 0.33485 0.19420 0.30736 0.62804 -0.00245 13 1PY -0.25507 0.34483 -0.06452 -0.12584 0.01311 14 1PZ -0.27032 0.51712 -0.17918 0.07692 -0.00890 15 6 H 1S -0.01343 0.01606 -0.00246 -0.00265 0.04892 16 7 H 1S 0.00167 0.02996 -0.00598 0.00070 -0.01652 17 8 C 1S -0.00276 -0.00711 0.00746 -0.01581 0.29857 18 1PX -0.00238 0.00219 0.02562 -0.02079 0.33328 19 1PY -0.01312 -0.01881 0.01554 -0.00119 0.25714 20 1PZ -0.00891 -0.01478 -0.00073 -0.01491 -0.27031 21 9 H 1S 0.04892 0.00331 -0.06705 0.00973 -0.01343 22 10 H 1S -0.01653 -0.03887 0.01697 -0.03441 0.00167 23 11 C 1S -0.00624 0.03931 0.00591 0.02949 -0.00180 24 1PX -0.01330 0.21639 0.02389 0.17283 -0.00221 25 1PY 0.00009 -0.02872 -0.00580 -0.02417 0.00067 26 1PZ -0.00547 0.08625 0.01135 0.06743 0.00571 27 12 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00072 28 13 H 1S 0.00203 -0.00864 -0.00214 -0.00719 0.00800 29 14 C 1S -0.00181 0.02101 0.00435 0.02368 -0.00625 30 1PX -0.00221 -0.00778 0.00043 -0.01331 -0.01328 31 1PY -0.00068 0.02384 0.00606 0.02093 -0.00016 32 1PZ 0.00572 0.00272 0.00785 0.00326 -0.00548 33 15 H 1S 0.00803 0.03163 0.00806 0.03359 0.00204 34 16 H 1S 0.00072 0.02823 0.00437 0.02080 0.00161 6 7 8 9 10 6 1PX 1.00968 7 1PY -0.02687 0.99290 8 1PZ -0.00535 0.02302 1.05065 9 3 H 1S -0.00762 -0.01997 -0.01002 0.86249 10 4 H 1S 0.42661 -0.37869 -0.56422 -0.01510 0.86250 11 5 C 1S -0.00707 -0.00749 -0.01580 -0.01270 0.03981 12 1PX 0.00223 -0.02570 -0.02079 -0.01422 0.05921 13 1PY 0.01872 0.01550 0.00108 0.00697 -0.02649 14 1PZ -0.01475 0.00064 -0.01487 0.02011 -0.01999 15 6 H 1S 0.00287 0.06706 0.00971 -0.01992 -0.01274 16 7 H 1S -0.03877 -0.01719 -0.03440 0.07758 0.00759 17 8 C 1S -0.36335 -0.23997 0.25178 0.03982 -0.01270 18 1PX 0.19837 -0.30597 0.62723 0.05903 -0.01417 19 1PY -0.34357 -0.06843 0.12943 0.02685 -0.00706 20 1PZ 0.51603 0.18222 0.07697 -0.02000 0.02011 21 9 H 1S 0.01600 0.00256 -0.00268 -0.01274 -0.01992 22 10 H 1S 0.02991 0.00616 0.00068 0.00759 0.07759 23 11 C 1S 0.02101 -0.00423 0.02365 0.00346 0.00421 24 1PX -0.00759 -0.00054 -0.01314 0.00330 0.02533 25 1PY -0.02391 0.00592 -0.02098 -0.00006 -0.00136 26 1PZ 0.00274 -0.00783 0.00323 0.00160 0.00860 27 12 H 1S 0.02825 -0.00421 0.02079 0.00308 0.00669 28 13 H 1S 0.03159 -0.00785 0.03347 0.00247 0.00014 29 14 C 1S 0.03938 -0.00569 0.02950 0.00422 0.00346 30 1PX 0.21597 -0.02258 0.17233 0.02530 0.00328 31 1PY 0.02992 -0.00577 0.02509 0.00149 0.00008 32 1PZ 0.08624 -0.01085 0.06735 0.00861 0.00160 33 15 H 1S -0.00867 0.00209 -0.00720 0.00014 0.00248 34 16 H 1S -0.00248 -0.00099 -0.00105 0.00670 0.00308 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX -0.03127 0.98510 13 1PY 0.03039 0.00263 1.08815 14 1PZ 0.03544 -0.02428 -0.04800 1.07112 15 6 H 1S 0.55284 -0.07507 0.80656 -0.10548 0.86535 16 7 H 1S 0.55215 -0.24583 -0.30729 0.70772 -0.00634 17 8 C 1S -0.03375 0.04124 0.02956 0.01848 0.01343 18 1PX 0.04152 -0.22924 -0.07298 -0.12809 -0.01327 19 1PY -0.02936 0.07156 0.02698 0.04428 0.00993 20 1PZ 0.01853 -0.12777 -0.04494 -0.11507 -0.00219 21 9 H 1S 0.01342 -0.01317 -0.00999 -0.00217 0.00220 22 10 H 1S 0.00452 -0.00080 -0.01640 0.00242 0.00060 23 11 C 1S -0.00427 -0.00868 0.00406 -0.01254 0.00904 24 1PX -0.03247 0.00854 0.00734 -0.01823 -0.00551 25 1PY 0.00083 0.02249 0.01027 0.01450 0.01367 26 1PZ -0.01399 0.00302 0.00281 -0.00979 -0.00216 27 12 H 1S 0.00883 -0.03338 -0.01352 -0.01842 -0.00233 28 13 H 1S 0.00896 -0.03430 -0.01425 -0.02078 -0.00197 29 14 C 1S 0.01381 -0.10904 -0.04863 -0.06681 -0.00498 30 1PX 0.13462 -0.39915 -0.15017 -0.22194 -0.00255 31 1PY 0.01984 -0.08689 -0.01798 -0.05056 0.00106 32 1PZ 0.04812 -0.17372 -0.05850 -0.09429 -0.00025 33 15 H 1S -0.00044 -0.02490 -0.00046 -0.01253 0.00680 34 16 H 1S 0.00665 -0.01384 -0.00275 -0.01076 0.00617 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00453 1.12397 18 1PX -0.00092 -0.03110 0.98527 19 1PY 0.01641 -0.03059 -0.00323 1.08810 20 1PZ 0.00242 0.03544 -0.02448 0.04785 1.07122 21 9 H 1S 0.00059 0.55287 -0.07064 -0.80688 -0.10593 22 10 H 1S 0.04882 0.55218 -0.24774 0.30561 0.70776 23 11 C 1S -0.00851 0.01367 -0.10901 0.04793 -0.06662 24 1PX -0.05390 0.13446 -0.40046 0.14811 -0.22207 25 1PY 0.00720 -0.01903 0.08473 -0.01673 0.04929 26 1PZ -0.01924 0.04793 -0.17377 0.05745 -0.09418 27 12 H 1S 0.00253 0.00666 -0.01391 0.00268 -0.01080 28 13 H 1S 0.00585 -0.00044 -0.02488 0.00033 -0.01252 29 14 C 1S 0.00531 -0.00427 -0.00868 -0.00410 -0.01255 30 1PX 0.02222 -0.03243 0.00880 -0.00740 -0.01811 31 1PY -0.00130 -0.00101 -0.02249 0.01009 -0.01460 32 1PZ 0.01234 -0.01397 0.00304 -0.00281 -0.00979 33 15 H 1S 0.00605 0.00898 -0.03450 0.01411 -0.02082 34 16 H 1S 0.00108 0.00881 -0.03343 0.01332 -0.01841 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S -0.00634 0.85078 23 11 C 1S -0.00497 0.00531 1.11901 24 1PX -0.00257 0.02226 -0.01098 1.02283 25 1PY -0.00107 0.00140 -0.05840 0.00962 1.02281 26 1PZ -0.00024 0.01237 -0.00606 -0.03901 0.00806 27 12 H 1S 0.00620 0.00103 0.55447 0.14521 -0.39633 28 13 H 1S 0.00681 0.00613 0.55474 -0.38253 -0.39947 29 14 C 1S 0.00902 -0.00851 0.30559 0.07287 0.49449 30 1PX -0.00537 -0.05378 0.07513 0.66169 -0.04843 31 1PY -0.01366 -0.00749 -0.49415 0.05519 -0.64641 32 1PZ -0.00213 -0.01923 0.03034 0.22476 -0.01935 33 15 H 1S -0.00197 0.00584 -0.00971 -0.01905 -0.01504 34 16 H 1S -0.00232 0.00253 -0.00744 -0.01684 -0.01205 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69503 0.85614 28 13 H 1S 0.59544 -0.01058 0.86256 29 14 C 1S 0.03021 -0.00745 -0.00971 1.11899 30 1PX 0.22448 -0.01687 -0.01900 -0.01123 1.02286 31 1PY 0.02084 0.01199 0.01496 0.05835 -0.00967 32 1PZ 0.19345 0.00265 -0.01895 -0.00607 -0.03901 33 15 H 1S -0.01897 0.07691 -0.02606 0.55470 -0.38506 34 16 H 1S 0.00264 -0.02617 0.07693 0.55441 0.14317 31 32 33 34 31 1PY 1.02270 32 1PZ -0.00824 1.11572 33 15 H 1S 0.39771 0.59499 0.86255 34 16 H 1S 0.39671 -0.69529 -0.01058 0.85616 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.00000 1.00942 3 1PY 0.00000 0.00000 0.99326 4 1PZ 0.00000 0.00000 0.00000 1.05074 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00968 7 1PY 0.00000 0.99290 8 1PZ 0.00000 0.00000 1.05065 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.00000 0.98510 13 1PY 0.00000 0.00000 1.08815 14 1PZ 0.00000 0.00000 0.00000 1.07112 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08810 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07122 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 0.86533 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02281 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 1.11574 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02270 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.10058 2 1PX 1.00942 3 1PY 0.99326 4 1PZ 1.05074 5 2 C 1S 1.10056 6 1PX 1.00968 7 1PY 0.99290 8 1PZ 1.05065 9 3 H 1S 0.86249 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98510 13 1PY 1.08815 14 1PZ 1.07112 15 6 H 1S 0.86535 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98527 19 1PY 1.08810 20 1PZ 1.07122 21 9 H 1S 0.86533 22 10 H 1S 0.85078 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02281 26 1PZ 1.11574 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11899 30 1PX 1.02286 31 1PY 1.02270 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280387 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862559 0.000000 0.000000 0.000000 14 C 0.000000 4.280266 0.000000 0.000000 15 H 0.000000 0.000000 0.862547 0.000000 16 H 0.000000 0.000000 0.000000 0.856156 Mulliken charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280387 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016488 2 C -0.016304 5 C 0.015514 8 C 0.015337 11 C 0.000911 14 C 0.001030 APT charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280387 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.016488 2 C -0.016304 5 C 0.015514 8 C 0.015337 11 C 0.000911 14 C 0.001030 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0007 Z= 0.1475 Tot= 0.5523 N-N= 1.440467477441D+02 E-N=-2.461434213846D+02 KE=-2.102709429050D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075205 2 O -0.952683 -0.971444 3 O -0.926224 -0.941268 4 O -0.805956 -0.818317 5 O -0.751854 -0.777575 6 O -0.656487 -0.680198 7 O -0.619262 -0.613090 8 O -0.588253 -0.586483 9 O -0.530474 -0.499583 10 O -0.512348 -0.489812 11 O -0.501748 -0.505156 12 O -0.462299 -0.453835 13 O -0.461048 -0.480578 14 O -0.440208 -0.447701 15 O -0.429244 -0.457707 16 O -0.327557 -0.360863 17 O -0.325326 -0.354733 18 V 0.017332 -0.260063 19 V 0.030659 -0.254569 20 V 0.098266 -0.218326 21 V 0.184944 -0.168045 22 V 0.193665 -0.188140 23 V 0.209700 -0.151704 24 V 0.210090 -0.237068 25 V 0.216296 -0.211585 26 V 0.218235 -0.178869 27 V 0.224917 -0.243715 28 V 0.229016 -0.244550 29 V 0.234958 -0.245845 30 V 0.238252 -0.189023 31 V 0.239731 -0.207079 32 V 0.244450 -0.201751 33 V 0.244616 -0.228602 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102709429050D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.484 -0.014 60.146 -7.641 -0.026 24.969 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 -0.000003337 -0.000037808 -0.000012056 2 6 0.000013968 0.000053293 -0.000034121 3 1 0.000004396 0.000000052 0.000003143 4 1 0.000002908 0.000000949 0.000001757 5 6 -0.000001429 0.000015980 0.000012705 6 1 0.000001634 -0.000000930 0.000000173 7 1 0.000003261 -0.000001001 -0.000000632 8 6 -0.000045797 -0.000019363 0.000011994 9 1 0.000006956 -0.000004983 0.000007685 10 1 0.000000902 0.000001015 0.000004961 11 6 0.000014966 -0.000034872 0.000004552 12 1 0.000014897 -0.000001853 -0.000001750 13 1 -0.000007645 0.000001081 0.000002543 14 6 -0.000024335 0.000028179 -0.000009328 15 1 0.000010319 -0.000000624 0.000006582 16 1 0.000008335 0.000000886 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053293 RMS 0.000016130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042718 RMS 0.000007782 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10198 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07166 0.08992 0.10733 Eigenvalues --- 0.11015 0.12588 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27336 Eigenvalues --- 0.27569 0.27905 0.28108 0.40486 0.56167 Eigenvalues --- 0.56711 0.64387 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 D39 1 0.59286 0.59246 -0.16020 0.15736 0.15625 D43 D6 D12 R3 R5 1 -0.15612 -0.13975 0.13968 -0.13645 -0.13632 RFO step: Lambda0=4.755314614D-09 Lambda=-8.28886158D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038651 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R2 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R3 2.60742 0.00001 0.00000 -0.00004 -0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60725 0.00004 0.00000 0.00013 0.00013 2.60738 R6 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 3.99510 0.00000 0.00000 0.00116 0.00116 3.99626 R9 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R11 3.99727 -0.00002 0.00000 -0.00101 -0.00101 3.99626 R12 2.04715 0.00000 0.00000 0.00004 0.00004 2.04720 R13 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R14 2.61110 0.00003 0.00000 0.00004 0.00004 2.61114 R15 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R16 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10680 0.00001 0.00000 0.00004 0.00004 2.10684 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.06541 0.00000 0.00000 0.00005 0.00005 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A7 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A8 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A9 1.74429 -0.00001 0.00000 -0.00028 -0.00028 1.74401 A10 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A11 1.78121 0.00000 0.00000 0.00013 0.00013 1.78134 A12 1.52567 0.00001 0.00000 -0.00030 -0.00030 1.52537 A13 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A14 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A15 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A16 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A17 1.78121 0.00001 0.00000 0.00014 0.00014 1.78134 A18 1.52499 0.00001 0.00000 0.00038 0.00038 1.52537 A19 1.57192 -0.00001 0.00000 0.00016 0.00016 1.57209 A20 1.56380 0.00000 0.00000 0.00020 0.00020 1.56401 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A23 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A24 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A25 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A26 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A27 1.57261 -0.00001 0.00000 -0.00053 -0.00053 1.57209 A28 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A29 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A30 1.99310 0.00000 0.00000 0.00014 0.00014 1.99325 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96259 0.00000 0.00000 -0.00002 -0.00002 -2.96261 D3 2.96230 0.00001 0.00000 0.00031 0.00031 2.96261 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D6 0.58464 0.00000 0.00000 -0.00039 -0.00039 0.58425 D7 -1.04083 0.00000 0.00000 0.00014 0.00014 -1.04069 D8 -0.01257 0.00000 0.00000 0.00038 0.00038 -0.01219 D9 -2.73938 0.00000 0.00000 -0.00015 -0.00015 -2.73953 D10 1.91834 0.00000 0.00000 0.00038 0.00038 1.91871 D11 2.97107 0.00001 0.00000 0.00053 0.00053 2.97159 D12 -0.58420 0.00001 0.00000 -0.00005 -0.00005 -0.58425 D13 1.04031 0.00001 0.00000 0.00038 0.00038 1.04069 D14 0.01177 0.00000 0.00000 0.00042 0.00042 0.01219 D15 2.73969 0.00000 0.00000 -0.00016 -0.00016 2.73953 D16 -1.91899 0.00000 0.00000 0.00027 0.00027 -1.91871 D17 0.90935 0.00000 0.00000 -0.00053 -0.00053 0.90882 D18 3.05499 0.00000 0.00000 -0.00055 -0.00055 3.05445 D19 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D20 3.08836 0.00000 0.00000 -0.00051 -0.00051 3.08785 D21 -1.04918 0.00000 0.00000 -0.00053 -0.00053 -1.04971 D22 0.94392 0.00000 0.00000 -0.00038 -0.00038 0.94354 D23 -1.21658 0.00000 0.00000 -0.00051 -0.00051 -1.21708 D24 0.92906 0.00000 0.00000 -0.00052 -0.00053 0.92854 D25 2.92217 0.00000 0.00000 -0.00038 -0.00038 2.92179 D26 1.23619 0.00000 0.00000 -0.00070 -0.00070 1.23549 D27 -3.05377 0.00000 0.00000 -0.00067 -0.00067 -3.05444 D28 -0.90814 0.00000 0.00000 -0.00068 -0.00068 -0.90882 D29 -0.94284 0.00000 0.00000 -0.00070 -0.00070 -0.94354 D30 1.05038 0.00000 0.00000 -0.00067 -0.00067 1.04971 D31 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D32 -2.92106 0.00000 0.00000 -0.00072 -0.00072 -2.92178 D33 -0.92784 0.00000 0.00000 -0.00070 -0.00070 -0.92854 D34 1.21780 0.00000 0.00000 -0.00071 -0.00071 1.21709 D35 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D36 -1.78134 0.00000 0.00000 0.00091 0.00091 -1.78043 D37 1.78842 -0.00001 0.00000 0.00005 0.00005 1.78847 D38 -1.78898 0.00001 0.00000 0.00051 0.00051 -1.78847 D39 2.71355 0.00001 0.00000 0.00074 0.00074 2.71429 D40 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D41 1.77952 0.00001 0.00000 0.00091 0.00091 1.78043 D42 -0.00113 0.00001 0.00000 0.00113 0.00113 0.00000 D43 -2.71456 0.00000 0.00000 0.00027 0.00027 -2.71429 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.906665D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1141 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1153 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7109 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1413 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3391 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7143 -DE/DX = 0.0 ! ! A6 A(4,2,8) 120.1415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7626 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3631 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0559 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.4147 -DE/DX = 0.0 ! ! A13 A(2,8,9) 120.9613 -DE/DX = 0.0 ! ! A14 A(2,8,10) 121.7705 -DE/DX = 0.0 ! ! A15 A(2,8,11) 99.9247 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3697 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0556 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.3758 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0645 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.5994 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2031 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6546 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9068 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8894 -DE/DX = 0.0 ! ! A26 A(5,14,15) 89.6216 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.1041 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8979 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6443 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.1965 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0045 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.7441 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7274 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -170.268 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 33.4973 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -59.6351 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.7203 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -156.955 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 109.9126 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 170.2297 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -33.4723 -DE/DX = 0.0 ! ! D13 D(1,2,8,11) 59.6054 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6745 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 156.9725 -DE/DX = 0.0 ! ! D16 D(4,2,8,11) -109.9498 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.102 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 175.0382 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -70.7655 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.9501 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -60.1137 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 54.0826 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -69.7048 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 53.2314 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) 167.4278 -DE/DX = 0.0 ! ! D26 D(2,8,11,12) 70.8286 -DE/DX = 0.0 ! ! D27 D(2,8,11,13) -174.9682 -DE/DX = 0.0 ! ! D28 D(2,8,11,14) -52.0324 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -54.0209 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 60.1824 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.8818 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -167.3646 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.1613 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7745 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0394 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0633 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.469 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) -102.501 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4751 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0075 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) 101.9589 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.065 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089662 2.153746 0.000000 4 H 2.153732 1.089677 2.445690 0.000000 5 C 1.379785 2.425672 2.145015 3.391035 0.000000 6 H 2.147117 3.407536 2.483515 4.278064 1.081940 7 H 2.158526 2.755962 3.095573 3.830321 1.085576 8 C 2.425637 1.379697 3.391003 2.144950 2.820496 9 H 3.407476 2.147083 4.278017 2.483530 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054782 2.717336 3.898199 3.438021 2.892448 12 H 3.332257 2.756128 3.994518 3.142694 3.558474 13 H 3.868899 3.384134 4.815333 4.134438 3.555420 14 C 2.716686 3.054873 3.437104 3.898243 2.114116 15 H 3.383993 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654613 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811255 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753052 2.377617 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568186 2.332578 2.893428 3.668281 2.884285 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753734 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381734 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258234 0.709065 -0.284905 2 6 0 1.262381 -0.702069 -0.285122 3 1 0 1.842897 1.228195 -1.043876 4 1 0 1.850047 -1.217485 -1.044326 5 6 0 0.375344 1.411016 0.509814 6 1 0 0.258661 2.481145 0.401170 7 1 0 0.060975 1.040032 1.480390 8 6 0 0.383890 -1.409467 0.509488 9 1 0 0.272989 -2.480112 0.400175 10 1 0 0.067152 -1.040632 1.480070 11 6 0 -1.454765 -0.694633 -0.253863 12 1 0 -1.289947 -1.246728 -1.171240 13 1 0 -1.980408 -1.251960 0.511309 14 6 0 -1.458190 0.687097 -0.254112 15 1 0 -1.987529 1.241964 0.510365 16 1 0 -1.296205 1.239527 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993083 3.8660796 2.4555710 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C6H10|CT1515|14-Dec-2017|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,1.258233,0.70906 6,-0.284905|C,1.262382,-0.702068,-0.285122|H,1.842896,1.228196,-1.0438 76|H,1.850048,-1.217484,-1.044326|C,0.375343,1.411016,0.509814|H,0.258 659,2.481145,0.40117|H,0.060974,1.040032,1.48039|C,0.383891,-1.409467, 0.509488|H,0.272991,-2.480112,0.400175|H,0.067153,-1.040632,1.48007|C, -1.454764,-0.694634,-0.253863|H,-1.289946,-1.246729,-1.17124|H,-1.9804 07,-1.251962,0.511309|C,-1.45819,0.687096,-0.254112|H,-1.98753,1.24196 2,0.510365|H,-1.296206,1.239526,-1.171845||Version=EM64W-G09RevD.01|St ate=1-A|HF=0.1128602|RMSD=2.404e-009|RMSF=1.613e-005|Dipole=-0.2093825 ,-0.0002649,0.0580265|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C6H10)]||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:31:30 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\Cyclohexene opt to TS PM6 2-1 jmol2.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.258233,0.709066,-0.284905 C,0,1.262382,-0.702068,-0.285122 H,0,1.842896,1.228196,-1.043876 H,0,1.850048,-1.217484,-1.044326 C,0,0.375343,1.411016,0.509814 H,0,0.258659,2.481145,0.40117 H,0,0.060974,1.040032,1.48039 C,0,0.383891,-1.409467,0.509488 H,0,0.272991,-2.480112,0.400175 H,0,0.067153,-1.040632,1.48007 C,0,-1.454764,-0.694634,-0.253863 H,0,-1.289946,-1.246729,-1.17124 H,0,-1.980407,-1.251962,0.511309 C,0,-1.45819,0.687096,-0.254112 H,0,-1.98753,1.241962,0.510365 H,0,-1.296206,1.239526,-1.171845 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3797 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,14) 2.1141 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,11) 2.1153 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3817 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0834 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3416 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 120.7109 calculate D2E/DX2 analytically ! ! A3 A(3,1,5) 120.1413 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3391 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.7143 calculate D2E/DX2 analytically ! ! A6 A(4,2,8) 120.1415 calculate D2E/DX2 analytically ! ! A7 A(1,5,6) 120.9545 calculate D2E/DX2 analytically ! ! A8 A(1,5,7) 121.7626 calculate D2E/DX2 analytically ! ! A9 A(1,5,14) 99.9404 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.3631 calculate D2E/DX2 analytically ! ! A11 A(6,5,14) 102.0559 calculate D2E/DX2 analytically ! ! A12 A(7,5,14) 87.4147 calculate D2E/DX2 analytically ! ! A13 A(2,8,9) 120.9613 calculate D2E/DX2 analytically ! ! A14 A(2,8,10) 121.7705 calculate D2E/DX2 analytically ! ! A15 A(2,8,11) 99.9247 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3697 calculate D2E/DX2 analytically ! ! A17 A(9,8,11) 102.0556 calculate D2E/DX2 analytically ! ! A18 A(10,8,11) 87.3758 calculate D2E/DX2 analytically ! ! A19 A(8,11,12) 90.0645 calculate D2E/DX2 analytically ! ! A20 A(8,11,13) 89.5994 calculate D2E/DX2 analytically ! ! A21 A(8,11,14) 109.8866 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.2031 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.6546 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.9068 calculate D2E/DX2 analytically ! ! A25 A(5,14,11) 109.8894 calculate D2E/DX2 analytically ! ! A26 A(5,14,15) 89.6216 calculate D2E/DX2 analytically ! ! A27 A(5,14,16) 90.1041 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.8979 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.6443 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.1965 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0045 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,8) -169.7441 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,4) 169.7274 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.0121 calculate D2E/DX2 analytically ! ! D5 D(2,1,5,6) -170.268 calculate D2E/DX2 analytically ! ! D6 D(2,1,5,7) 33.4973 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,14) -59.6351 calculate D2E/DX2 analytically ! ! D8 D(3,1,5,6) -0.7203 calculate D2E/DX2 analytically ! ! D9 D(3,1,5,7) -156.955 calculate D2E/DX2 analytically ! ! D10 D(3,1,5,14) 109.9126 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,9) 170.2297 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,10) -33.4723 calculate D2E/DX2 analytically ! ! D13 D(1,2,8,11) 59.6054 calculate D2E/DX2 analytically ! ! D14 D(4,2,8,9) 0.6745 calculate D2E/DX2 analytically ! ! D15 D(4,2,8,10) 156.9725 calculate D2E/DX2 analytically ! ! D16 D(4,2,8,11) -109.9498 calculate D2E/DX2 analytically ! ! D17 D(1,5,14,11) 52.102 calculate D2E/DX2 analytically ! ! D18 D(1,5,14,15) 175.0382 calculate D2E/DX2 analytically ! ! D19 D(1,5,14,16) -70.7655 calculate D2E/DX2 analytically ! ! D20 D(6,5,14,11) 176.9501 calculate D2E/DX2 analytically ! ! D21 D(6,5,14,15) -60.1137 calculate D2E/DX2 analytically ! ! D22 D(6,5,14,16) 54.0826 calculate D2E/DX2 analytically ! ! D23 D(7,5,14,11) -69.7048 calculate D2E/DX2 analytically ! ! D24 D(7,5,14,15) 53.2314 calculate D2E/DX2 analytically ! ! D25 D(7,5,14,16) 167.4278 calculate D2E/DX2 analytically ! ! D26 D(2,8,11,12) 70.8286 calculate D2E/DX2 analytically ! ! D27 D(2,8,11,13) -174.9682 calculate D2E/DX2 analytically ! ! D28 D(2,8,11,14) -52.0324 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,12) -54.0209 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,13) 60.1824 calculate D2E/DX2 analytically ! ! D31 D(9,8,11,14) -176.8818 calculate D2E/DX2 analytically ! ! D32 D(10,8,11,12) -167.3646 calculate D2E/DX2 analytically ! ! D33 D(10,8,11,13) -53.1613 calculate D2E/DX2 analytically ! ! D34 D(10,8,11,14) 69.7745 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,5) -0.0394 calculate D2E/DX2 analytically ! ! D36 D(8,11,14,15) -102.0633 calculate D2E/DX2 analytically ! ! D37 D(8,11,14,16) 102.469 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,5) -102.501 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.4751 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0075 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,5) 101.9589 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.065 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.5326 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258233 0.709066 -0.284905 2 6 0 1.262382 -0.702068 -0.285122 3 1 0 1.842896 1.228196 -1.043876 4 1 0 1.850048 -1.217484 -1.044326 5 6 0 0.375343 1.411016 0.509814 6 1 0 0.258659 2.481145 0.401170 7 1 0 0.060974 1.040032 1.480390 8 6 0 0.383891 -1.409467 0.509488 9 1 0 0.272991 -2.480112 0.400175 10 1 0 0.067153 -1.040632 1.480070 11 6 0 -1.454764 -0.694634 -0.253863 12 1 0 -1.289946 -1.246729 -1.171240 13 1 0 -1.980407 -1.251962 0.511309 14 6 0 -1.458190 0.687096 -0.254112 15 1 0 -1.987530 1.241962 0.510365 16 1 0 -1.296206 1.239526 -1.171845 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411140 0.000000 3 H 1.089662 2.153746 0.000000 4 H 2.153732 1.089677 2.445690 0.000000 5 C 1.379785 2.425672 2.145015 3.391035 0.000000 6 H 2.147117 3.407536 2.483515 4.278064 1.081940 7 H 2.158526 2.755962 3.095573 3.830321 1.085576 8 C 2.425637 1.379697 3.391003 2.144950 2.820496 9 H 3.407476 2.147083 4.278017 2.483530 3.894018 10 H 2.755948 2.158495 3.830293 3.095572 2.654610 11 C 3.054782 2.717336 3.898199 3.438021 2.892448 12 H 3.332257 2.756128 3.994518 3.142694 3.558474 13 H 3.868899 3.384134 4.815333 4.134438 3.555420 14 C 2.716686 3.054873 3.437104 3.898243 2.114116 15 H 3.383993 3.869623 4.133766 4.815905 2.368913 16 H 2.755578 3.332032 3.141730 3.994005 2.377280 6 7 8 9 10 6 H 0.000000 7 H 1.811243 0.000000 8 C 3.894134 2.654613 0.000000 9 H 4.961278 3.688256 1.081910 0.000000 10 H 3.688308 2.080673 1.085537 1.811255 0.000000 11 C 3.667487 2.883429 2.115264 2.569209 2.332910 12 H 4.332170 3.753052 2.377617 2.536405 2.985572 13 H 4.354496 3.218632 2.369539 2.568756 2.275008 14 C 2.568186 2.332578 2.893428 3.668281 2.884285 15 H 2.567657 2.275542 3.557206 4.356137 3.220603 16 H 2.536454 2.985982 3.559041 4.332359 3.753734 11 12 13 14 15 11 C 0.000000 12 H 1.083307 0.000000 13 H 1.082776 1.818718 0.000000 14 C 1.381734 2.146884 2.149076 0.000000 15 H 2.149020 3.083505 2.493934 1.082821 0.000000 16 H 2.146813 2.486263 3.083610 1.083352 1.818726 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258234 0.709065 -0.284905 2 6 0 1.262381 -0.702069 -0.285122 3 1 0 1.842897 1.228195 -1.043876 4 1 0 1.850047 -1.217485 -1.044326 5 6 0 0.375344 1.411016 0.509814 6 1 0 0.258661 2.481145 0.401170 7 1 0 0.060975 1.040032 1.480390 8 6 0 0.383890 -1.409467 0.509488 9 1 0 0.272989 -2.480112 0.400175 10 1 0 0.067152 -1.040632 1.480070 11 6 0 -1.454765 -0.694633 -0.253863 12 1 0 -1.289947 -1.246728 -1.171240 13 1 0 -1.980408 -1.251960 0.511309 14 6 0 -1.458190 0.687097 -0.254112 15 1 0 -1.987529 1.241964 0.510365 16 1 0 -1.296205 1.239527 -1.171845 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993083 3.8660796 2.4555710 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.377716750596 1.339938848763 -0.538392095242 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.385555131899 -1.326717954192 -0.538802165813 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 H3 Shell 3 S 6 bf 9 - 9 3.482570470390 2.320951509192 -1.972639428044 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 H4 Shell 4 S 6 bf 10 - 10 3.496082165251 -2.300713910087 -1.973489804804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C5 Shell 5 SP 6 bf 11 - 14 0.709297485981 2.666433416886 0.963409167359 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H6 Shell 6 S 6 bf 15 - 15 0.488798268673 4.688684326763 0.758101761378 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 16 - 16 0.115225621219 1.965375723349 2.797531998511 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 0.725446682767 -2.663507028247 0.962793116640 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 0.515874467083 -4.686732699347 0.756221483876 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.126899153796 -1.966509420366 2.796927286148 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 -2.749106660142 -1.312665701150 -0.479731216625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.437646597016 -2.355974294876 -2.213322507233 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.742428800213 -2.365862207918 0.966234307928 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 -2.755578813051 1.298425593521 -0.480201758432 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 -3.755885621480 2.346971158873 0.964450406458 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 -2.449472596002 2.342366760922 -2.214465791543 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 144.0467477441 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: "\\icnas4.cc.ic.ac.uk\ct1515\Transition State\Q1 -complete\Cyclohexene opt to TS PM6 2-1 jmol2.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) = 0.112860218762 A.U. after 2 cycles NFock= 1 Conv=0.18D-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=3.91D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-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=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.55D-07 Max=2.31D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=6.02D-08 Max=8.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=1.65D-08 Max=1.77D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.55D-09 Max=1.27D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 Alpha occ. eigenvalues -- -0.32756 -0.32533 Alpha virt. eigenvalues -- 0.01733 0.03066 0.09827 0.18494 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 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42077 -0.30366 0.28818 -0.26968 0.18318 2 1PX -0.08901 -0.01615 -0.08370 -0.15050 0.01562 3 1PY -0.06876 0.06965 0.20431 0.20344 0.12119 4 1PZ 0.05897 -0.01152 0.06471 0.17739 0.00881 5 2 C 1S 0.42074 -0.30441 -0.28751 -0.26958 -0.18324 6 1PX -0.08938 -0.01550 0.08255 -0.14931 -0.01641 7 1PY 0.06824 -0.06921 0.20499 -0.20445 0.12110 8 1PZ 0.05900 -0.01171 -0.06467 0.17735 -0.00859 9 3 H 1S 0.13872 -0.12346 0.13533 -0.18309 0.11905 10 4 H 1S 0.13871 -0.12380 -0.13504 -0.18304 -0.11918 11 5 C 1S 0.34944 -0.08868 0.47066 0.36863 0.04140 12 1PX 0.04175 -0.11795 0.05616 -0.05875 0.16490 13 1PY -0.09831 0.03947 0.01128 0.08478 -0.02265 14 1PZ -0.05785 0.03537 -0.05758 0.12106 -0.05058 15 6 H 1S 0.12149 -0.01599 0.22682 0.21650 -0.00737 16 7 H 1S 0.16156 -0.00752 0.17523 0.23628 -0.03385 17 8 C 1S 0.34929 -0.08999 -0.47050 0.36870 -0.04125 18 1PX 0.04120 -0.11774 -0.05591 -0.05824 -0.16470 19 1PY 0.09859 -0.04018 0.01097 -0.08514 -0.02352 20 1PZ -0.05782 0.03557 0.05753 0.12098 0.05081 21 9 H 1S 0.12142 -0.01660 -0.22678 0.21652 0.00738 22 10 H 1S 0.16150 -0.00800 -0.17526 0.23629 0.03411 23 11 C 1S 0.27700 0.50602 -0.12006 -0.12811 0.40899 24 1PX 0.04574 -0.04524 -0.03293 0.05759 -0.03619 25 1PY 0.06301 0.14401 0.08486 -0.08292 -0.27855 26 1PZ 0.01254 -0.00513 -0.01090 0.06218 -0.00310 27 12 H 1S 0.11889 0.19653 -0.08236 -0.05947 0.27197 28 13 H 1S 0.11320 0.21057 -0.07963 -0.01909 0.28972 29 14 C 1S 0.27711 0.50632 0.11864 -0.12789 -0.40899 30 1PX 0.04610 -0.04449 0.03271 0.05720 0.03774 31 1PY -0.06271 -0.14403 0.08548 0.08339 -0.27831 32 1PZ 0.01258 -0.00507 0.01096 0.06222 0.00329 33 15 H 1S 0.11324 0.21079 0.07903 -0.01897 -0.28969 34 16 H 1S 0.11895 0.19673 0.08177 -0.05938 -0.27194 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 -0.28059 0.00130 0.02515 -0.01993 -0.01962 2 1PX -0.06996 0.12933 0.20783 0.18730 0.13985 3 1PY -0.16693 0.29760 -0.03732 -0.28558 0.05563 4 1PZ 0.11744 -0.23155 -0.13241 -0.16003 -0.07048 5 2 C 1S 0.28060 0.00143 0.02496 -0.01981 -0.01995 6 1PX 0.07097 0.13110 0.20747 0.18564 0.14076 7 1PY -0.16631 -0.29684 0.03869 0.28667 -0.05480 8 1PZ -0.11738 -0.23175 -0.13226 -0.16001 -0.07140 9 3 H 1S -0.25966 0.24383 0.13844 0.04711 0.10200 10 4 H 1S 0.25956 0.24398 0.13820 0.04725 0.10252 11 5 C 1S 0.23977 0.06017 -0.00934 -0.00420 0.02889 12 1PX -0.15024 0.01448 -0.08344 -0.24105 -0.00983 13 1PY 0.11859 0.34633 0.09846 0.04747 0.04783 14 1PZ 0.25312 -0.15523 0.15874 0.30673 0.14828 15 6 H 1S 0.18732 0.26319 0.05767 0.03531 0.03306 16 7 H 1S 0.24399 -0.14798 0.10454 0.23679 0.10586 17 8 C 1S -0.23983 0.06002 -0.00913 -0.00424 0.02867 18 1PX 0.14959 0.01647 -0.08286 -0.24076 -0.00993 19 1PY 0.11974 -0.34610 -0.09903 -0.04882 -0.05031 20 1PZ -0.25290 -0.15555 0.15885 0.30680 0.14755 21 9 H 1S -0.18748 0.26307 0.05776 0.03518 0.03475 22 10 H 1S -0.24388 -0.14813 0.10472 0.23686 0.10485 23 11 C 1S 0.14380 0.01047 -0.00310 -0.02078 0.02202 24 1PX -0.03164 -0.00540 -0.19995 0.11028 0.11438 25 1PY -0.09376 -0.09585 -0.04509 -0.19072 0.56161 26 1PZ -0.04946 -0.13632 0.42624 -0.22207 -0.03017 27 12 H 1S 0.12461 0.11926 -0.24209 0.19882 -0.16998 28 13 H 1S 0.07776 -0.02113 0.28214 -0.07454 -0.25530 29 14 C 1S -0.14383 0.01020 -0.00302 -0.02074 0.02212 30 1PX 0.03208 -0.00583 -0.20033 0.10929 0.11727 31 1PY -0.09359 0.09562 0.04430 0.19120 -0.56101 32 1PZ 0.04999 -0.13628 0.42615 -0.22202 -0.02967 33 15 H 1S -0.07758 -0.02123 0.28219 -0.07446 -0.25514 34 16 H 1S -0.12490 0.11903 -0.24204 0.19877 -0.17008 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46230 -0.46105 -0.44021 -0.42924 1 1 C 1S -0.06372 0.02403 -0.06531 0.04691 -0.02033 2 1PX 0.14325 0.28729 -0.24728 0.04317 -0.14739 3 1PY 0.00479 0.18600 -0.02338 -0.38697 0.00538 4 1PZ -0.20131 0.27363 0.21025 0.19876 0.13714 5 2 C 1S 0.06364 0.02217 0.06584 0.04703 0.02023 6 1PX -0.14230 0.28189 0.25512 0.04156 0.14692 7 1PY 0.00333 -0.18370 -0.02741 0.38716 0.00537 8 1PZ 0.20136 0.27867 -0.20313 0.19810 -0.13785 9 3 H 1S 0.12720 0.05799 -0.27171 -0.22288 -0.16160 10 4 H 1S -0.12668 0.05095 0.27354 -0.22205 0.16213 11 5 C 1S -0.05066 -0.00771 0.05259 0.00577 0.01051 12 1PX -0.08874 0.31169 0.11803 0.07362 0.10559 13 1PY 0.48452 -0.04577 0.01096 0.33027 0.05680 14 1PZ -0.11714 0.23034 -0.29161 -0.03773 -0.23676 15 6 H 1S 0.34738 -0.08576 0.05248 0.26985 0.06222 16 7 H 1S -0.18641 0.09405 -0.19913 -0.15884 -0.18433 17 8 C 1S 0.05078 -0.00630 -0.05278 0.00570 -0.01048 18 1PX 0.08633 0.31409 -0.10967 0.07479 -0.10628 19 1PY 0.48481 0.04679 0.01182 -0.32956 0.05697 20 1PZ 0.11821 0.22227 0.29781 -0.03702 0.23669 21 9 H 1S -0.34733 -0.08408 -0.05512 0.26955 -0.06289 22 10 H 1S 0.18694 0.08849 0.20182 -0.15812 0.18463 23 11 C 1S 0.02244 0.01004 -0.00095 0.00360 -0.00035 24 1PX -0.00012 -0.30141 -0.12292 -0.16854 0.15864 25 1PY -0.00217 -0.03486 0.00110 0.10826 0.00128 26 1PZ 0.04529 -0.19313 0.26733 -0.04948 -0.37574 27 12 H 1S -0.02483 0.09435 -0.19852 -0.03115 0.27940 28 13 H 1S 0.03437 0.02203 0.20571 -0.00908 -0.28244 29 14 C 1S -0.02230 0.01000 0.00124 0.00352 0.00032 30 1PX 0.00046 -0.30510 0.11523 -0.16830 -0.15834 31 1PY -0.00491 0.03323 0.00256 -0.10913 0.00065 32 1PZ -0.04565 -0.18581 -0.27219 -0.04899 0.37595 33 15 H 1S -0.03560 0.02793 -0.20503 -0.00862 0.28242 34 16 H 1S 0.02410 0.08894 0.20093 -0.03153 -0.27954 16 17 18 19 20 O O V V V Eigenvalues -- -0.32756 -0.32533 0.01733 0.03066 0.09827 1 1 C 1S 0.00070 0.00639 -0.00430 0.01679 -0.05374 2 1PX -0.19546 0.34811 -0.23011 0.34259 -0.30365 3 1PY -0.03520 0.02396 -0.04808 0.01007 -0.00375 4 1PZ -0.24457 0.30460 -0.21022 0.29165 -0.29862 5 2 C 1S -0.00027 0.00639 -0.00421 -0.01681 0.05369 6 1PX 0.21745 0.33510 -0.22766 -0.34465 0.30366 7 1PY -0.03530 -0.01981 0.04669 0.00855 -0.00201 8 1PZ 0.26345 0.28845 -0.20787 -0.29343 0.29844 9 3 H 1S 0.05346 -0.00834 -0.03350 -0.01115 0.00099 10 4 H 1S -0.05398 -0.00496 -0.03362 0.01084 -0.00104 11 5 C 1S 0.05617 -0.04630 -0.08128 -0.01859 -0.04934 12 1PX -0.46599 0.04978 0.47932 -0.02805 0.34794 13 1PY -0.16006 0.04337 0.14598 0.00701 0.09927 14 1PZ -0.26558 -0.03420 0.28370 -0.02019 0.18008 15 6 H 1S -0.04103 0.00996 0.00712 -0.00188 -0.02131 16 7 H 1S 0.00352 -0.09726 0.01235 -0.07274 0.01733 17 8 C 1S -0.05883 -0.04260 -0.08130 0.01785 0.04915 18 1PX 0.46947 0.02062 0.48022 0.03242 -0.34797 19 1PY -0.16009 -0.03315 -0.14355 0.00585 0.09727 20 1PZ 0.26297 -0.05080 0.28359 0.02285 -0.17976 21 9 H 1S 0.04161 0.00746 0.00703 0.00183 0.02133 22 10 H 1S -0.00973 -0.09676 0.01169 0.07278 -0.01734 23 11 C 1S 0.02789 0.07422 0.04567 -0.06984 -0.05840 24 1PX -0.20292 0.48436 0.21667 -0.48647 -0.34850 25 1PY -0.02640 -0.09798 -0.04190 0.06879 0.05537 26 1PZ -0.10304 0.18894 0.09174 -0.19646 -0.14625 27 12 H 1S 0.07637 0.02119 0.04260 0.03150 0.00203 28 13 H 1S 0.05243 0.00840 0.04829 0.04320 -0.00078 29 14 C 1S -0.02315 0.07599 0.04507 0.07044 0.05861 30 1PX 0.23284 0.46978 0.21160 0.48783 0.34850 31 1PY -0.01888 0.10196 0.04240 0.07184 0.05733 32 1PZ 0.11466 0.18232 0.08991 0.19739 0.14658 33 15 H 1S -0.05194 0.01179 0.04881 -0.04294 0.00078 34 16 H 1S -0.07488 0.02578 0.04288 -0.03110 -0.00191 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19366 0.20970 0.21009 0.21630 1 1 C 1S -0.14338 0.07233 0.00644 0.02403 -0.24260 2 1PX -0.05899 -0.29699 -0.00661 -0.00121 0.07311 3 1PY 0.56913 0.06103 -0.03692 0.01737 -0.15027 4 1PZ 0.04759 0.29517 -0.00625 0.00461 -0.06995 5 2 C 1S 0.14355 0.07188 -0.00610 0.02410 -0.24140 6 1PX 0.05527 -0.29640 0.00668 -0.00115 0.07154 7 1PY 0.56936 -0.06343 -0.03710 -0.01706 0.15112 8 1PZ -0.04711 0.29516 0.00638 0.00456 -0.06947 9 3 H 1S -0.11061 0.31079 0.01442 -0.02078 0.16615 10 4 H 1S 0.11086 0.31077 -0.01458 -0.02068 0.16600 11 5 C 1S -0.03961 -0.14406 0.02909 -0.01875 0.14561 12 1PX -0.13083 -0.22051 0.00094 -0.00932 0.11086 13 1PY 0.22563 0.08844 0.00227 0.03992 -0.40390 14 1PZ 0.02716 0.31202 0.00550 -0.01828 0.07950 15 6 H 1S -0.24697 0.04578 -0.02684 -0.02814 0.29820 16 7 H 1S 0.07512 -0.20603 -0.01935 0.03866 -0.28588 17 8 C 1S 0.03943 -0.14391 -0.02928 -0.01855 0.14499 18 1PX 0.12929 -0.21991 -0.00112 -0.00907 0.10802 19 1PY 0.22610 -0.09005 0.00161 -0.03995 0.40413 20 1PZ -0.02674 0.31174 -0.00560 -0.01830 0.08030 21 9 H 1S 0.24687 0.04537 0.02629 -0.02828 0.29843 22 10 H 1S -0.07524 -0.20581 0.01978 0.03852 -0.28606 23 11 C 1S 0.01088 0.00309 0.20516 -0.02560 0.01628 24 1PX 0.00020 0.01138 0.06717 0.17158 0.00055 25 1PY 0.02357 -0.00191 0.62766 0.01950 -0.01595 26 1PZ 0.00053 -0.00454 0.02451 -0.39931 -0.04757 27 12 H 1S 0.00331 -0.00750 0.16533 -0.36618 -0.06317 28 13 H 1S 0.00904 0.00533 0.16680 0.41168 0.02797 29 14 C 1S -0.01085 0.00311 -0.20512 -0.02424 0.01609 30 1PX -0.00032 0.01145 -0.06923 0.17265 0.00040 31 1PY 0.02358 0.00182 0.62730 -0.02309 0.01642 32 1PZ -0.00047 -0.00452 -0.02756 -0.39936 -0.04773 33 15 H 1S -0.00913 0.00538 -0.16419 0.41315 0.02793 34 16 H 1S -0.00328 -0.00743 -0.16804 -0.36530 -0.06337 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 -0.35192 0.34017 -0.00584 0.07378 -0.15058 2 1PX 0.24860 0.13166 0.05849 0.04244 0.07798 3 1PY -0.03036 -0.05499 -0.03329 0.00476 0.28525 4 1PZ -0.17368 -0.15553 -0.08066 -0.07030 -0.10193 5 2 C 1S 0.35238 -0.34053 -0.00682 -0.07385 0.15205 6 1PX -0.24883 -0.13141 0.05819 -0.04257 -0.07928 7 1PY -0.03213 -0.05559 0.03314 0.00454 0.28363 8 1PZ 0.17417 0.15568 -0.08042 0.07038 0.10140 9 3 H 1S 0.04820 -0.39956 -0.05209 -0.11411 -0.11132 10 4 H 1S -0.04809 0.40002 -0.05140 0.11427 0.10936 11 5 C 1S 0.21316 -0.16713 0.39975 0.00822 -0.18658 12 1PX 0.23199 0.01905 -0.04626 0.01077 0.05158 13 1PY -0.03741 0.11577 0.14280 0.01549 -0.36968 14 1PZ -0.34144 -0.15130 0.14486 0.01114 0.00831 15 6 H 1S -0.14895 -0.00112 -0.38468 -0.00013 0.43431 16 7 H 1S 0.20178 0.31435 -0.32118 0.00317 0.02419 17 8 C 1S -0.21344 0.16667 0.39963 -0.00853 0.18668 18 1PX -0.23206 -0.01952 -0.04546 -0.01069 -0.05023 19 1PY -0.04012 0.11598 -0.14238 0.01548 -0.36981 20 1PZ 0.34145 0.15093 0.14471 -0.01126 -0.00736 21 9 H 1S 0.14798 0.00175 -0.38403 0.00040 -0.43422 22 10 H 1S -0.20126 -0.31386 -0.32132 -0.00288 -0.02522 23 11 C 1S -0.00710 0.08890 0.09923 -0.47050 0.02688 24 1PX 0.01920 -0.03853 -0.02229 0.13201 0.00488 25 1PY -0.00754 0.02373 -0.06816 -0.03102 0.04010 26 1PZ 0.00282 0.01456 -0.01955 -0.06257 -0.02924 27 12 H 1S 0.00446 -0.03587 -0.10364 0.25256 -0.01904 28 13 H 1S 0.00307 -0.07160 -0.07829 0.40755 0.02319 29 14 C 1S 0.00711 -0.08901 0.09927 0.47107 -0.02646 30 1PX -0.01919 0.03849 -0.02276 -0.13209 -0.00515 31 1PY -0.00764 0.02384 0.06775 -0.03126 0.04041 32 1PZ -0.00272 -0.01452 -0.01962 0.06225 0.02916 33 15 H 1S -0.00316 0.07171 -0.07823 -0.40796 -0.02357 34 16 H 1S -0.00439 0.03599 -0.10350 -0.25330 0.01861 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29855 0.01272 0.01766 0.06279 2 1PX -0.06728 -0.01007 0.03882 0.19779 3 1PY -0.24300 -0.02369 0.01528 0.05271 4 1PZ 0.12806 0.01385 -0.02907 -0.26122 5 2 C 1S -0.29786 -0.01259 0.01753 -0.06270 6 1PX -0.06882 0.01052 0.03825 -0.19821 7 1PY 0.24389 -0.02375 -0.01468 0.05140 8 1PZ 0.12837 -0.01410 -0.02826 0.26137 9 3 H 1S 0.39626 0.01071 -0.05183 -0.28374 10 4 H 1S 0.39649 -0.01112 -0.05088 0.28378 11 5 C 1S 0.09200 -0.00076 0.10208 0.31141 12 1PX 0.12627 -0.00488 -0.04618 -0.02312 13 1PY 0.14277 0.02429 -0.01161 -0.08967 14 1PZ -0.22852 -0.01020 0.05713 0.17348 15 6 H 1S -0.19817 -0.02458 -0.06167 -0.10405 16 7 H 1S 0.17187 0.01543 -0.12883 -0.38406 17 8 C 1S 0.09283 0.00148 0.10143 -0.31195 18 1PX 0.12700 0.00441 -0.04626 0.02381 19 1PY -0.14363 0.02452 0.01091 -0.08956 20 1PZ -0.22898 0.01064 0.05675 -0.17371 21 9 H 1S -0.20018 0.02427 -0.06171 0.10433 22 10 H 1S 0.17215 -0.01643 -0.12798 0.38465 23 11 C 1S -0.04505 0.10632 -0.35989 0.06511 24 1PX 0.00370 0.16409 0.05103 0.01034 25 1PY 0.03329 0.00665 0.27320 -0.01641 26 1PZ 0.00735 -0.45118 0.04905 0.00114 27 12 H 1S 0.04558 -0.42509 0.37605 -0.05698 28 13 H 1S 0.04091 0.27241 0.33072 -0.05631 29 14 C 1S -0.04513 -0.10907 -0.35849 -0.06444 30 1PX 0.00385 -0.16369 0.05358 -0.01035 31 1PY -0.03315 0.00392 -0.27265 -0.01595 32 1PZ 0.00759 0.45118 0.04594 -0.00120 33 15 H 1S 0.04077 -0.26955 0.33208 0.05564 34 16 H 1S 0.04572 0.42765 0.37238 0.05632 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.05272 1.00942 3 1PY 0.02916 0.02699 0.99326 4 1PZ -0.03458 -0.00513 -0.02305 1.05074 5 2 C 1S 0.28489 0.01803 -0.48751 0.03082 1.10056 6 1PX 0.01519 0.36975 -0.01064 0.24242 0.05286 7 1PY 0.48760 0.01654 -0.64805 0.01709 -0.02882 8 1PZ 0.03100 0.24247 -0.01597 0.31150 -0.03462 9 3 H 1S 0.56721 0.42442 0.38140 -0.56404 -0.01954 10 4 H 1S -0.01954 -0.00772 0.01993 -0.01001 0.56719 11 5 C 1S 0.29851 -0.36490 0.23769 0.25167 -0.00277 12 1PX 0.33485 0.19420 0.30736 0.62804 -0.00245 13 1PY -0.25507 0.34483 -0.06452 -0.12584 0.01311 14 1PZ -0.27032 0.51712 -0.17918 0.07692 -0.00890 15 6 H 1S -0.01343 0.01606 -0.00246 -0.00265 0.04892 16 7 H 1S 0.00167 0.02996 -0.00598 0.00070 -0.01652 17 8 C 1S -0.00276 -0.00711 0.00746 -0.01581 0.29857 18 1PX -0.00238 0.00219 0.02562 -0.02079 0.33328 19 1PY -0.01312 -0.01881 0.01554 -0.00119 0.25714 20 1PZ -0.00891 -0.01478 -0.00073 -0.01491 -0.27031 21 9 H 1S 0.04892 0.00331 -0.06705 0.00973 -0.01343 22 10 H 1S -0.01653 -0.03887 0.01697 -0.03441 0.00167 23 11 C 1S -0.00624 0.03931 0.00591 0.02949 -0.00180 24 1PX -0.01330 0.21639 0.02389 0.17283 -0.00221 25 1PY 0.00009 -0.02872 -0.00580 -0.02417 0.00067 26 1PZ -0.00547 0.08625 0.01135 0.06743 0.00571 27 12 H 1S 0.00161 -0.00248 0.00098 -0.00104 0.00072 28 13 H 1S 0.00203 -0.00864 -0.00214 -0.00719 0.00800 29 14 C 1S -0.00181 0.02101 0.00435 0.02368 -0.00625 30 1PX -0.00221 -0.00778 0.00043 -0.01331 -0.01328 31 1PY -0.00068 0.02384 0.00606 0.02093 -0.00016 32 1PZ 0.00572 0.00272 0.00785 0.00326 -0.00548 33 15 H 1S 0.00803 0.03163 0.00806 0.03359 0.00204 34 16 H 1S 0.00072 0.02823 0.00437 0.02080 0.00161 6 7 8 9 10 6 1PX 1.00968 7 1PY -0.02687 0.99290 8 1PZ -0.00535 0.02302 1.05065 9 3 H 1S -0.00762 -0.01997 -0.01002 0.86249 10 4 H 1S 0.42661 -0.37869 -0.56422 -0.01510 0.86250 11 5 C 1S -0.00707 -0.00749 -0.01580 -0.01270 0.03981 12 1PX 0.00223 -0.02570 -0.02079 -0.01422 0.05921 13 1PY 0.01872 0.01550 0.00108 0.00697 -0.02649 14 1PZ -0.01475 0.00064 -0.01487 0.02011 -0.01999 15 6 H 1S 0.00287 0.06706 0.00971 -0.01992 -0.01274 16 7 H 1S -0.03877 -0.01719 -0.03440 0.07758 0.00759 17 8 C 1S -0.36335 -0.23997 0.25178 0.03982 -0.01270 18 1PX 0.19837 -0.30597 0.62723 0.05903 -0.01417 19 1PY -0.34357 -0.06843 0.12943 0.02685 -0.00706 20 1PZ 0.51603 0.18222 0.07697 -0.02000 0.02011 21 9 H 1S 0.01600 0.00256 -0.00268 -0.01274 -0.01992 22 10 H 1S 0.02991 0.00616 0.00068 0.00759 0.07759 23 11 C 1S 0.02101 -0.00423 0.02365 0.00346 0.00421 24 1PX -0.00759 -0.00054 -0.01314 0.00330 0.02533 25 1PY -0.02391 0.00592 -0.02098 -0.00006 -0.00136 26 1PZ 0.00274 -0.00783 0.00323 0.00160 0.00860 27 12 H 1S 0.02825 -0.00421 0.02079 0.00308 0.00669 28 13 H 1S 0.03159 -0.00785 0.03347 0.00247 0.00014 29 14 C 1S 0.03938 -0.00569 0.02950 0.00422 0.00346 30 1PX 0.21597 -0.02258 0.17233 0.02530 0.00328 31 1PY 0.02992 -0.00577 0.02509 0.00149 0.00008 32 1PZ 0.08624 -0.01085 0.06735 0.00861 0.00160 33 15 H 1S -0.00867 0.00209 -0.00720 0.00014 0.00248 34 16 H 1S -0.00248 -0.00099 -0.00105 0.00670 0.00308 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX -0.03127 0.98510 13 1PY 0.03039 0.00263 1.08815 14 1PZ 0.03544 -0.02428 -0.04800 1.07112 15 6 H 1S 0.55284 -0.07507 0.80656 -0.10548 0.86535 16 7 H 1S 0.55215 -0.24583 -0.30729 0.70772 -0.00634 17 8 C 1S -0.03375 0.04124 0.02956 0.01848 0.01343 18 1PX 0.04152 -0.22924 -0.07298 -0.12809 -0.01327 19 1PY -0.02936 0.07156 0.02698 0.04428 0.00993 20 1PZ 0.01853 -0.12777 -0.04494 -0.11507 -0.00219 21 9 H 1S 0.01342 -0.01317 -0.00999 -0.00217 0.00220 22 10 H 1S 0.00452 -0.00080 -0.01640 0.00242 0.00060 23 11 C 1S -0.00427 -0.00868 0.00406 -0.01254 0.00904 24 1PX -0.03247 0.00854 0.00734 -0.01823 -0.00551 25 1PY 0.00083 0.02249 0.01027 0.01450 0.01367 26 1PZ -0.01399 0.00302 0.00281 -0.00979 -0.00216 27 12 H 1S 0.00883 -0.03338 -0.01352 -0.01842 -0.00233 28 13 H 1S 0.00896 -0.03430 -0.01425 -0.02078 -0.00197 29 14 C 1S 0.01381 -0.10904 -0.04863 -0.06681 -0.00498 30 1PX 0.13462 -0.39915 -0.15017 -0.22194 -0.00255 31 1PY 0.01984 -0.08689 -0.01798 -0.05056 0.00106 32 1PZ 0.04812 -0.17372 -0.05850 -0.09429 -0.00025 33 15 H 1S -0.00044 -0.02490 -0.00046 -0.01253 0.00680 34 16 H 1S 0.00665 -0.01384 -0.00275 -0.01076 0.00617 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00453 1.12397 18 1PX -0.00092 -0.03110 0.98527 19 1PY 0.01641 -0.03059 -0.00323 1.08810 20 1PZ 0.00242 0.03544 -0.02448 0.04785 1.07122 21 9 H 1S 0.00059 0.55287 -0.07064 -0.80688 -0.10593 22 10 H 1S 0.04882 0.55218 -0.24774 0.30561 0.70776 23 11 C 1S -0.00851 0.01367 -0.10901 0.04793 -0.06662 24 1PX -0.05390 0.13446 -0.40046 0.14811 -0.22207 25 1PY 0.00720 -0.01903 0.08473 -0.01673 0.04929 26 1PZ -0.01924 0.04793 -0.17377 0.05745 -0.09418 27 12 H 1S 0.00253 0.00666 -0.01391 0.00268 -0.01080 28 13 H 1S 0.00585 -0.00044 -0.02488 0.00033 -0.01252 29 14 C 1S 0.00531 -0.00427 -0.00868 -0.00410 -0.01255 30 1PX 0.02222 -0.03243 0.00880 -0.00740 -0.01811 31 1PY -0.00130 -0.00101 -0.02249 0.01009 -0.01460 32 1PZ 0.01234 -0.01397 0.00304 -0.00281 -0.00979 33 15 H 1S 0.00605 0.00898 -0.03450 0.01411 -0.02082 34 16 H 1S 0.00108 0.00881 -0.03343 0.01332 -0.01841 21 22 23 24 25 21 9 H 1S 0.86533 22 10 H 1S -0.00634 0.85078 23 11 C 1S -0.00497 0.00531 1.11901 24 1PX -0.00257 0.02226 -0.01098 1.02283 25 1PY -0.00107 0.00140 -0.05840 0.00962 1.02281 26 1PZ -0.00024 0.01237 -0.00606 -0.03901 0.00806 27 12 H 1S 0.00620 0.00103 0.55447 0.14521 -0.39633 28 13 H 1S 0.00681 0.00613 0.55474 -0.38253 -0.39947 29 14 C 1S 0.00902 -0.00851 0.30559 0.07287 0.49449 30 1PX -0.00537 -0.05378 0.07513 0.66169 -0.04843 31 1PY -0.01366 -0.00749 -0.49415 0.05519 -0.64641 32 1PZ -0.00213 -0.01923 0.03034 0.22476 -0.01935 33 15 H 1S -0.00197 0.00584 -0.00971 -0.01905 -0.01504 34 16 H 1S -0.00232 0.00253 -0.00744 -0.01684 -0.01205 26 27 28 29 30 26 1PZ 1.11574 27 12 H 1S -0.69503 0.85614 28 13 H 1S 0.59544 -0.01058 0.86256 29 14 C 1S 0.03021 -0.00745 -0.00971 1.11899 30 1PX 0.22448 -0.01687 -0.01900 -0.01123 1.02286 31 1PY 0.02084 0.01199 0.01496 0.05835 -0.00967 32 1PZ 0.19345 0.00265 -0.01895 -0.00607 -0.03901 33 15 H 1S -0.01897 0.07691 -0.02606 0.55470 -0.38506 34 16 H 1S 0.00264 -0.02617 0.07693 0.55441 0.14317 31 32 33 34 31 1PY 1.02270 32 1PZ -0.00824 1.11572 33 15 H 1S 0.39771 0.59499 0.86255 34 16 H 1S 0.39671 -0.69529 -0.01058 0.85616 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10058 2 1PX 0.00000 1.00942 3 1PY 0.00000 0.00000 0.99326 4 1PZ 0.00000 0.00000 0.00000 1.05074 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00968 7 1PY 0.00000 0.99290 8 1PZ 0.00000 0.00000 1.05065 9 3 H 1S 0.00000 0.00000 0.00000 0.86249 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 C 1S 1.12397 12 1PX 0.00000 0.98510 13 1PY 0.00000 0.00000 1.08815 14 1PZ 0.00000 0.00000 0.00000 1.07112 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86535 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.85080 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98527 19 1PY 0.00000 0.00000 0.00000 1.08810 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07122 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 0.86533 22 10 H 1S 0.00000 0.85078 23 11 C 1S 0.00000 0.00000 1.11901 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02281 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 1.11574 27 12 H 1S 0.00000 0.85614 28 13 H 1S 0.00000 0.00000 0.86256 29 14 C 1S 0.00000 0.00000 0.00000 1.11899 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02286 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 1.02270 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.10058 2 1PX 1.00942 3 1PY 0.99326 4 1PZ 1.05074 5 2 C 1S 1.10056 6 1PX 1.00968 7 1PY 0.99290 8 1PZ 1.05065 9 3 H 1S 0.86249 10 4 H 1S 0.86250 11 5 C 1S 1.12397 12 1PX 0.98510 13 1PY 1.08815 14 1PZ 1.07112 15 6 H 1S 0.86535 16 7 H 1S 0.85080 17 8 C 1S 1.12397 18 1PX 0.98527 19 1PY 1.08810 20 1PZ 1.07122 21 9 H 1S 0.86533 22 10 H 1S 0.85078 23 11 C 1S 1.11901 24 1PX 1.02283 25 1PY 1.02281 26 1PZ 1.11574 27 12 H 1S 0.85614 28 13 H 1S 0.86256 29 14 C 1S 1.11899 30 1PX 1.02286 31 1PY 1.02270 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153996 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153799 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862493 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.862504 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268335 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865352 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.850799 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865330 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850784 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280386 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856143 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862559 0.000000 0.000000 0.000000 14 C 0.000000 4.280266 0.000000 0.000000 15 H 0.000000 0.000000 0.862547 0.000000 16 H 0.000000 0.000000 0.000000 0.856156 Mulliken charges: 1 1 C -0.153996 2 C -0.153799 3 H 0.137507 4 H 0.137496 5 C -0.268335 6 H 0.134648 7 H 0.149201 8 C -0.268549 9 H 0.134670 10 H 0.149216 11 C -0.280386 12 H 0.143857 13 H 0.137441 14 C -0.280266 15 H 0.137453 16 H 0.143844 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016488 2 C -0.016304 5 C 0.015514 8 C 0.015337 11 C 0.000911 14 C 0.001030 APT charges: 1 1 C -0.194676 2 C -0.194029 3 H 0.154316 4 H 0.154233 5 C -0.219533 6 H 0.154929 7 H 0.122213 8 C -0.219996 9 H 0.154902 10 H 0.122268 11 C -0.303782 12 H 0.135718 13 H 0.150664 14 C -0.303692 15 H 0.150705 16 H 0.135683 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040359 2 C -0.039796 5 C 0.057609 8 C 0.057174 11 C -0.017399 14 C -0.017304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5322 Y= -0.0007 Z= 0.1475 Tot= 0.5523 N-N= 1.440467477441D+02 E-N=-2.461434213833D+02 KE=-2.102709429074D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057658 -1.075205 2 O -0.952683 -0.971444 3 O -0.926224 -0.941268 4 O -0.805956 -0.818317 5 O -0.751854 -0.777575 6 O -0.656487 -0.680198 7 O -0.619262 -0.613090 8 O -0.588253 -0.586483 9 O -0.530474 -0.499583 10 O -0.512348 -0.489812 11 O -0.501748 -0.505156 12 O -0.462299 -0.453835 13 O -0.461048 -0.480578 14 O -0.440208 -0.447701 15 O -0.429244 -0.457707 16 O -0.327557 -0.360863 17 O -0.325326 -0.354733 18 V 0.017332 -0.260063 19 V 0.030659 -0.254569 20 V 0.098266 -0.218326 21 V 0.184944 -0.168045 22 V 0.193665 -0.188140 23 V 0.209700 -0.151704 24 V 0.210090 -0.237068 25 V 0.216296 -0.211585 26 V 0.218235 -0.178869 27 V 0.224917 -0.243715 28 V 0.229016 -0.244550 29 V 0.234958 -0.245845 30 V 0.238252 -0.189023 31 V 0.239731 -0.207079 32 V 0.244450 -0.201751 33 V 0.244616 -0.228602 34 V 0.249278 -0.209638 Total kinetic energy from orbitals=-2.102709429074D+01 Exact polarizability: 62.766 -0.012 67.153 -6.713 -0.023 33.557 Approx polarizability: 52.484 -0.014 60.146 -7.641 -0.026 24.969 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7777 -2.4101 -1.2917 -0.2762 -0.0062 1.8356 Low frequencies --- 2.7422 144.9747 200.5677 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5121636 4.9016866 3.6315922 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7777 144.9747 200.5677 Red. masses -- 6.8311 2.0451 4.7290 Frc consts -- 3.6230 0.0253 0.1121 IR Inten -- 15.7109 0.5768 2.1968 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 -0.01 0.02 0.05 0.12 0.08 0.06 2 6 -0.03 -0.11 0.04 0.01 0.02 -0.05 -0.12 0.08 -0.06 3 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.04 0.12 4 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.04 -0.12 5 6 0.33 0.09 0.09 -0.07 -0.05 0.05 0.24 0.15 0.10 6 1 0.10 0.06 0.07 -0.06 -0.04 0.14 0.26 0.14 0.10 7 1 -0.25 -0.07 -0.17 -0.10 -0.12 0.02 0.03 0.10 0.01 8 6 0.33 -0.09 0.09 0.07 -0.05 -0.05 -0.24 0.14 -0.10 9 1 0.10 -0.06 0.07 0.06 -0.04 -0.14 -0.26 0.14 -0.10 10 1 -0.25 0.07 -0.17 0.10 -0.12 -0.02 -0.03 0.10 -0.01 11 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.02 -0.21 0.09 12 1 0.19 -0.05 0.08 -0.20 -0.21 0.30 -0.17 -0.30 0.09 13 1 0.19 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.09 0.12 14 6 -0.31 -0.14 -0.12 0.07 0.04 -0.16 -0.01 -0.21 -0.09 15 1 0.19 0.05 0.08 0.02 0.28 -0.37 0.09 -0.09 -0.12 16 1 0.19 0.05 0.08 0.20 -0.21 -0.29 0.17 -0.30 -0.09 4 5 6 A A A Frequencies -- 272.2560 355.0455 406.8623 Red. masses -- 2.6564 2.7484 2.0298 Frc consts -- 0.1160 0.2041 0.1980 IR Inten -- 0.4118 0.6351 1.2565 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 -0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 3 1 0.33 -0.04 0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 4 1 0.33 0.04 0.21 -0.19 0.10 -0.10 -0.39 0.01 -0.36 5 6 -0.03 0.07 -0.16 0.01 0.22 -0.01 -0.05 -0.01 -0.06 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 7 1 -0.13 0.22 -0.14 0.02 0.47 0.07 -0.28 0.02 -0.13 8 6 -0.03 -0.07 -0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 9 1 -0.03 -0.06 -0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 10 1 -0.12 -0.22 -0.14 0.02 -0.47 0.07 0.29 0.02 0.13 11 6 -0.10 0.00 0.07 0.11 0.00 0.00 0.11 0.03 0.02 12 1 -0.20 0.00 0.06 0.09 0.01 -0.01 0.18 0.06 0.01 13 1 -0.03 0.01 0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 15 1 -0.03 -0.01 0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 7 8 9 A A A Frequencies -- 467.3949 592.4061 661.9647 Red. masses -- 3.6310 2.3565 1.0870 Frc consts -- 0.4673 0.4873 0.2806 IR Inten -- 3.5569 3.2335 5.9981 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 2 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 3 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 4 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 5 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 7 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 8 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 9 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 10 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 11 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 12 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 13 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 14 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 15 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.07 0.29 16 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 10 11 12 A A A Frequencies -- 712.9664 796.8089 863.1529 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4577 0.4527 IR Inten -- 23.7782 0.0028 9.0540 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 3 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 4 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 5 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 1 -0.31 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 7 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 8 6 0.00 0.04 0.02 0.02 0.03 0.03 0.00 0.00 0.00 9 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 -0.01 10 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 11 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 0.00 -0.03 12 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.05 -0.42 0.26 13 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 14 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.21 -0.42 0.16 16 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 13 14 15 A A A Frequencies -- 897.9612 924.2242 927.0000 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5398 IR Inten -- 8.9080 26.7637 0.8791 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 -0.01 0.00 0.01 2 6 -0.01 0.04 -0.04 0.04 0.02 0.04 0.01 0.00 -0.01 3 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 0.02 0.03 4 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 0.02 -0.03 5 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 1 0.32 0.02 -0.06 0.45 0.03 0.03 -0.01 0.00 0.02 7 1 0.27 0.26 0.21 -0.27 0.11 -0.05 0.04 -0.01 0.02 8 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.32 -0.02 -0.06 0.45 -0.02 0.02 0.01 0.00 -0.02 10 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 -0.04 -0.01 -0.02 11 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 -0.01 0.00 0.05 12 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 0.46 -0.02 0.13 13 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 -0.45 0.02 -0.25 14 6 -0.05 0.04 -0.03 0.00 0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 0.45 0.03 0.25 16 1 -0.23 0.01 -0.07 -0.09 -0.02 -0.03 -0.46 -0.03 -0.13 16 17 18 A A A Frequencies -- 954.7006 973.5354 1035.6170 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7152 IR Inten -- 5.4584 2.0792 0.7656 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.03 -0.10 -0.02 -0.08 -0.01 0.02 -0.02 2 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 3 1 -0.10 -0.11 -0.17 0.48 0.04 0.42 -0.03 0.07 0.00 4 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 5 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 6 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 7 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 8 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 9 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.07 0.27 10 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 11 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.20 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 13 1 -0.21 0.02 -0.11 0.00 0.02 0.01 -0.28 0.05 -0.16 14 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 19 20 21 A A A Frequencies -- 1047.8472 1092.2274 1092.7348 Red. masses -- 1.4825 1.2259 1.3167 Frc consts -- 0.9590 0.8617 0.9263 IR Inten -- 10.1461 98.8310 14.6024 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 0.07 0.01 0.02 -0.02 0.01 0.01 0.01 2 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 -0.01 0.02 0.00 3 1 -0.04 -0.20 -0.06 0.00 0.08 0.02 0.00 0.05 0.03 4 1 0.04 -0.20 0.06 0.00 -0.03 -0.01 0.00 0.09 -0.04 5 6 -0.01 0.10 -0.04 0.03 0.01 0.03 -0.08 -0.04 -0.05 6 1 -0.39 0.05 0.28 -0.13 -0.03 -0.11 0.39 0.04 0.14 7 1 0.15 -0.31 -0.10 -0.21 0.00 -0.06 0.42 0.15 0.18 8 6 0.01 0.10 0.04 0.07 -0.03 0.06 0.04 -0.03 0.02 9 1 0.39 0.05 -0.28 -0.34 0.05 -0.17 -0.21 0.01 -0.04 10 1 -0.15 -0.31 0.10 -0.42 0.09 -0.15 -0.19 0.11 -0.10 11 6 0.03 0.00 0.01 0.07 -0.01 0.03 0.07 -0.01 0.01 12 1 -0.20 0.04 -0.05 -0.46 0.08 -0.12 -0.19 -0.02 -0.03 13 1 -0.13 0.01 -0.08 -0.37 0.10 -0.19 -0.14 0.06 -0.07 14 6 -0.03 0.00 -0.01 0.01 0.00 0.01 -0.10 -0.01 -0.03 15 1 0.13 0.02 0.08 -0.20 -0.04 -0.11 0.35 0.11 0.18 16 1 0.20 0.04 0.05 -0.23 -0.08 -0.08 0.45 0.04 0.10 22 23 24 A A A Frequencies -- 1132.4122 1176.4401 1247.8555 Red. masses -- 1.4926 1.2992 1.1550 Frc consts -- 1.1277 1.0594 1.0596 IR Inten -- 0.3244 3.2345 0.8765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.06 0.07 -0.04 -0.01 -0.03 0.02 2 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 3 1 0.01 0.01 0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 4 1 -0.01 0.01 -0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 5 6 -0.01 0.00 0.00 -0.04 0.04 0.02 0.05 0.00 -0.05 6 1 0.03 0.00 0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 7 1 0.07 0.04 0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 8 6 0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 9 1 -0.03 0.00 -0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 10 1 -0.07 0.04 -0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 11 6 -0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.03 0.44 -0.17 0.04 0.00 0.01 0.01 0.01 -0.01 13 1 0.14 -0.46 -0.12 0.05 -0.01 0.03 0.04 0.00 0.03 14 6 0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.14 -0.46 0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 0.03 0.44 0.17 0.04 0.00 0.01 -0.01 0.01 0.01 25 26 27 A A A Frequencies -- 1298.0764 1306.1374 1324.1583 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1894 0.3232 23.8876 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.04 -0.04 -0.05 -0.01 0.00 0.01 0.00 0.00 0.00 3 1 0.19 -0.29 -0.16 0.00 0.01 0.01 0.00 0.01 0.00 4 1 0.18 0.30 -0.16 0.00 -0.01 0.01 0.00 0.01 0.00 5 6 -0.02 -0.01 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 6 1 -0.16 0.01 0.30 0.04 0.00 0.02 0.01 0.00 -0.02 7 1 -0.19 0.42 0.12 0.04 0.02 0.01 -0.01 -0.02 -0.01 8 6 -0.02 0.01 0.03 0.00 0.01 -0.01 0.00 0.00 0.00 9 1 -0.16 -0.02 0.30 0.04 0.00 0.02 -0.01 0.00 0.02 10 1 -0.19 -0.42 0.12 0.04 -0.02 0.01 0.01 -0.02 0.01 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.00 0.07 0.00 12 1 0.02 0.01 0.00 0.11 0.44 -0.22 -0.15 -0.41 0.26 13 1 0.03 0.00 0.02 -0.08 0.43 0.23 0.07 -0.39 -0.29 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.03 0.00 0.02 -0.08 -0.43 0.23 -0.07 -0.39 0.28 16 1 0.02 -0.01 0.00 0.11 -0.44 -0.22 0.15 -0.41 -0.26 28 29 30 A A A Frequencies -- 1328.2305 1388.7144 1444.0122 Red. masses -- 1.1035 2.1697 3.9009 Frc consts -- 1.1470 2.4653 4.7924 IR Inten -- 9.6762 15.5429 1.3728 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 -0.03 0.07 0.12 -0.06 -0.05 0.21 0.04 2 6 -0.02 -0.03 0.03 0.07 -0.12 -0.06 -0.05 -0.21 0.04 3 1 -0.06 0.17 0.05 0.15 -0.18 -0.18 0.09 -0.03 0.01 4 1 0.05 0.17 -0.05 0.15 0.18 -0.18 0.09 0.03 0.01 5 6 0.03 -0.02 -0.03 -0.10 0.07 0.12 -0.03 -0.08 -0.06 6 1 -0.26 -0.01 0.42 0.25 0.06 -0.41 0.24 -0.02 -0.05 7 1 -0.15 0.44 0.09 0.01 -0.32 -0.01 0.25 0.08 0.09 8 6 -0.03 -0.02 0.03 -0.10 -0.07 0.12 -0.03 0.08 -0.06 9 1 0.26 0.00 -0.42 0.25 -0.06 -0.41 0.24 0.02 -0.05 10 1 0.15 0.44 -0.09 0.01 0.32 -0.01 0.25 -0.08 0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 0.07 0.26 0.03 12 1 0.00 -0.02 0.01 0.08 0.03 -0.02 -0.30 -0.06 0.12 13 1 0.00 0.00 -0.01 0.05 0.02 0.08 -0.14 -0.04 -0.31 14 6 0.00 0.00 0.00 -0.02 0.04 -0.01 0.07 -0.25 0.03 15 1 0.00 0.00 0.01 0.05 -0.02 0.08 -0.14 0.04 -0.31 16 1 0.00 -0.02 -0.01 0.08 -0.03 -0.02 -0.30 0.05 0.12 31 32 33 A A A Frequencies -- 1605.9570 1609.8295 2704.6680 Red. masses -- 8.9499 7.0502 1.0872 Frc consts -- 13.5999 10.7649 4.6858 IR Inten -- 1.5986 0.1673 0.7422 Atom AN X Y Z X Y Z X Y Z 1 6 0.15 -0.35 -0.13 -0.24 0.20 0.23 0.00 0.00 0.00 2 6 0.13 0.34 -0.12 0.25 0.22 -0.24 0.00 0.00 0.00 3 1 -0.01 -0.02 -0.07 0.08 -0.37 -0.01 -0.02 -0.02 0.03 4 1 -0.01 0.04 -0.07 -0.08 -0.37 0.00 0.02 -0.02 -0.03 5 6 -0.12 0.15 0.13 0.20 -0.18 -0.20 0.00 -0.01 0.01 6 1 -0.05 0.10 0.04 -0.02 -0.16 0.09 -0.01 0.09 0.00 7 1 -0.12 -0.14 0.02 0.09 0.16 -0.09 0.05 0.05 -0.14 8 6 -0.11 -0.14 0.12 -0.20 -0.19 0.21 0.00 -0.01 -0.01 9 1 -0.05 -0.09 0.05 0.02 -0.16 -0.09 0.01 0.08 0.00 10 1 -0.11 0.13 0.01 -0.10 0.16 0.09 -0.05 0.04 0.13 11 6 -0.01 0.39 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.05 12 1 -0.08 0.00 0.19 0.00 -0.02 0.02 0.06 -0.26 -0.39 13 1 0.11 0.00 -0.18 0.06 -0.03 0.01 0.24 0.27 -0.33 14 6 -0.01 -0.39 -0.01 0.01 0.00 0.01 0.02 0.00 -0.05 15 1 0.11 0.01 -0.18 -0.05 -0.03 -0.02 -0.24 0.27 0.33 16 1 -0.08 0.00 0.19 0.00 -0.02 -0.01 -0.06 -0.26 0.39 34 35 36 A A A Frequencies -- 2708.7156 2711.7486 2735.7949 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4368 10.0146 86.9571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 3 1 0.09 0.08 -0.11 0.11 0.10 -0.13 0.02 0.02 -0.02 4 1 0.09 -0.08 -0.11 -0.11 0.10 0.14 0.02 -0.02 -0.02 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 0.05 -0.36 0.01 0.05 -0.36 0.01 0.01 -0.06 0.00 7 1 -0.18 -0.17 0.53 -0.16 -0.16 0.48 -0.01 -0.01 0.03 8 6 0.01 -0.04 -0.04 -0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.05 0.35 0.01 -0.05 -0.37 -0.02 0.01 0.06 0.00 10 1 -0.18 0.16 0.52 0.17 -0.16 -0.49 -0.01 0.01 0.03 11 6 0.00 0.00 0.01 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 -0.02 -0.02 0.01 -0.07 -0.10 -0.06 0.27 0.39 13 1 0.03 0.04 -0.04 0.06 0.07 -0.08 -0.24 -0.29 0.35 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 -0.03 -0.04 -0.06 0.07 0.09 -0.24 0.29 0.34 16 1 0.00 0.01 -0.02 -0.01 -0.07 0.10 -0.06 -0.27 0.39 37 38 39 A A A Frequencies -- 2752.0768 2758.4465 2762.5974 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7206 4.7288 IR Inten -- 65.8938 90.8400 28.2522 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 3 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.02 0.03 4 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.01 -0.01 -0.01 5 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 6 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 7 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.11 -0.13 0.32 8 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 9 1 -0.02 -0.16 -0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 10 1 0.04 -0.03 -0.11 -0.02 0.03 0.07 0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 12 1 0.01 -0.02 -0.04 -0.07 0.21 0.35 0.04 -0.13 -0.21 13 1 -0.01 -0.01 0.02 0.19 0.19 -0.28 -0.11 -0.12 0.16 14 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.11 -0.16 16 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 40 41 42 A A A Frequencies -- 2763.7526 2771.6774 2774.1515 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.9682 24.8172 140.7970 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 3 1 -0.33 -0.29 0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 4 1 -0.34 0.29 0.42 0.04 -0.03 -0.05 -0.04 0.03 0.05 5 6 0.01 0.00 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 6 1 -0.01 0.09 -0.01 -0.06 0.51 -0.05 0.03 -0.25 0.03 7 1 -0.07 -0.07 0.20 -0.09 -0.12 0.29 0.06 0.07 -0.18 8 6 0.01 0.00 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.01 -0.11 -0.02 -0.06 -0.51 -0.05 -0.03 -0.27 -0.03 10 1 -0.07 0.07 0.21 -0.09 0.11 0.29 -0.06 0.07 0.19 11 6 0.00 -0.01 -0.01 0.01 0.02 0.00 0.01 0.04 0.00 12 1 -0.03 0.10 0.17 0.03 -0.11 -0.19 0.07 -0.22 -0.37 13 1 0.07 0.08 -0.11 -0.12 -0.12 0.17 -0.21 -0.22 0.31 14 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 15 1 0.07 -0.07 -0.11 -0.13 0.13 0.18 0.21 -0.22 -0.30 16 1 -0.03 -0.10 0.16 0.04 0.12 -0.21 -0.07 -0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.23295 466.81429 734.95787 X 0.99964 -0.00114 -0.02685 Y 0.00114 1.00000 -0.00009 Z 0.02685 0.00005 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39931 3.86608 2.45557 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.0 (Joules/Mol) 81.09346 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.59 288.57 391.72 510.83 585.38 (Kelvin) 672.48 852.34 952.42 1025.80 1146.43 1241.88 1291.96 1329.75 1333.74 1373.60 1400.70 1490.02 1507.62 1571.47 1572.20 1629.29 1692.63 1795.38 1867.64 1879.24 1905.17 1911.03 1998.05 2077.61 2310.61 2316.18 3891.41 3897.23 3901.60 3936.19 3959.62 3968.78 3974.76 3976.42 3987.82 3991.38 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.936 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 0.129145D-45 -45.888921 -105.663146 Total V=0 0.357213D+14 13.552927 31.206768 Vib (Bot) 0.329016D-58 -58.482783 -134.661585 Vib (Bot) 1 0.140065D+01 0.146329 0.336935 Vib (Bot) 2 0.993939D+00 -0.002640 -0.006079 Vib (Bot) 3 0.709033D+00 -0.149333 -0.343853 Vib (Bot) 4 0.517941D+00 -0.285720 -0.657895 Vib (Bot) 5 0.435864D+00 -0.360649 -0.830425 Vib (Bot) 6 0.361673D+00 -0.441684 -1.017016 Vib (Bot) 7 0.254023D+00 -0.595127 -1.370330 Vib (V=0) 0.910049D+01 0.959065 2.208328 Vib (V=0) 1 0.198722D+01 0.298245 0.686735 Vib (V=0) 2 0.161262D+01 0.207531 0.477858 Vib (V=0) 3 0.136760D+01 0.135959 0.313057 Vib (V=0) 4 0.121990D+01 0.086326 0.198773 Vib (V=0) 5 0.116331D+01 0.065695 0.151268 Vib (V=0) 6 0.111710D+01 0.048090 0.110732 Vib (V=0) 7 0.106083D+01 0.025645 0.059049 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003337 -0.000037808 -0.000012056 2 6 0.000013968 0.000053293 -0.000034121 3 1 0.000004396 0.000000052 0.000003143 4 1 0.000002908 0.000000949 0.000001757 5 6 -0.000001428 0.000015980 0.000012705 6 1 0.000001634 -0.000000930 0.000000173 7 1 0.000003261 -0.000001001 -0.000000632 8 6 -0.000045797 -0.000019363 0.000011995 9 1 0.000006956 -0.000004984 0.000007685 10 1 0.000000902 0.000001015 0.000004961 11 6 0.000014965 -0.000034872 0.000004552 12 1 0.000014897 -0.000001853 -0.000001750 13 1 -0.000007645 0.000001081 0.000002543 14 6 -0.000024335 0.000028179 -0.000009328 15 1 0.000010319 -0.000000624 0.000006582 16 1 0.000008335 0.000000886 0.000001791 ------------------------------------------------------------------- Cartesian Forces: Max 0.000053293 RMS 0.000016130 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042718 RMS 0.000007782 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10198 0.00172 0.00751 0.00994 0.01027 Eigenvalues --- 0.01719 0.01915 0.02329 0.02699 0.02798 Eigenvalues --- 0.03030 0.03066 0.03218 0.04148 0.04157 Eigenvalues --- 0.04302 0.04757 0.04799 0.05106 0.06053 Eigenvalues --- 0.06091 0.06243 0.07166 0.08992 0.10733 Eigenvalues --- 0.11015 0.12588 0.13264 0.25790 0.25891 Eigenvalues --- 0.25936 0.26063 0.26621 0.27253 0.27336 Eigenvalues --- 0.27569 0.27905 0.28108 0.40486 0.56167 Eigenvalues --- 0.56711 0.64387 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 D39 1 0.59286 0.59246 -0.16020 0.15736 0.15625 D43 D6 D12 R3 R5 1 -0.15612 -0.13975 0.13968 -0.13645 -0.13632 Angle between quadratic step and forces= 74.20 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00038653 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66667 -0.00003 0.00000 -0.00006 -0.00006 2.66661 R2 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R3 2.60742 0.00001 0.00000 -0.00004 -0.00004 2.60738 R4 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R5 2.60725 0.00004 0.00000 0.00013 0.00013 2.60738 R6 2.04457 0.00000 0.00000 -0.00004 -0.00004 2.04454 R7 2.05144 0.00000 0.00000 -0.00003 -0.00003 2.05141 R8 3.99510 0.00000 0.00000 0.00116 0.00116 3.99626 R9 2.04451 0.00000 0.00000 0.00002 0.00002 2.04454 R10 2.05137 0.00000 0.00000 0.00004 0.00004 2.05141 R11 3.99727 -0.00002 0.00000 -0.00101 -0.00101 3.99626 R12 2.04715 0.00000 0.00000 0.00004 0.00004 2.04720 R13 2.04615 0.00000 0.00000 0.00004 0.00004 2.04619 R14 2.61110 0.00003 0.00000 0.00004 0.00004 2.61114 R15 2.04624 0.00000 0.00000 -0.00005 -0.00005 2.04619 R16 2.04724 0.00000 0.00000 -0.00004 -0.00004 2.04720 A1 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A2 2.10680 0.00001 0.00000 0.00004 0.00004 2.10684 A3 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A4 2.06541 0.00000 0.00000 0.00005 0.00005 2.06545 A5 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A7 2.11105 0.00000 0.00000 0.00007 0.00007 2.11113 A8 2.12516 0.00000 0.00000 0.00005 0.00005 2.12521 A9 1.74429 -0.00001 0.00000 -0.00028 -0.00028 1.74401 A10 1.97856 0.00000 0.00000 0.00006 0.00006 1.97862 A11 1.78121 0.00000 0.00000 0.00013 0.00013 1.78134 A12 1.52567 0.00001 0.00000 -0.00030 -0.00030 1.52537 A13 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A14 2.12530 0.00000 0.00000 -0.00009 -0.00009 2.12521 A15 1.74402 -0.00001 0.00000 -0.00001 -0.00001 1.74401 A16 1.97868 0.00000 0.00000 -0.00006 -0.00006 1.97862 A17 1.78121 0.00001 0.00000 0.00014 0.00014 1.78134 A18 1.52499 0.00001 0.00000 0.00038 0.00038 1.52537 A19 1.57192 -0.00001 0.00000 0.00016 0.00016 1.57209 A20 1.56380 0.00000 0.00000 0.00020 0.00020 1.56401 A21 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A22 1.99322 0.00000 0.00000 0.00003 0.00003 1.99325 A23 2.10582 0.00000 0.00000 -0.00008 -0.00008 2.10574 A24 2.11022 0.00000 0.00000 -0.00009 -0.00009 2.11013 A25 1.91793 0.00000 0.00000 -0.00003 -0.00003 1.91790 A26 1.56419 0.00000 0.00000 -0.00019 -0.00019 1.56401 A27 1.57261 -0.00001 0.00000 -0.00053 -0.00053 1.57209 A28 2.11007 0.00000 0.00000 0.00006 0.00006 2.11013 A29 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A30 1.99310 0.00000 0.00000 0.00014 0.00014 1.99325 D1 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D2 -2.96259 0.00000 0.00000 -0.00002 -0.00002 -2.96261 D3 2.96230 0.00001 0.00000 0.00031 0.00031 2.96261 D4 -0.00021 0.00000 0.00000 0.00021 0.00021 0.00000 D5 -2.97174 0.00000 0.00000 0.00014 0.00014 -2.97159 D6 0.58464 0.00000 0.00000 -0.00039 -0.00039 0.58425 D7 -1.04083 0.00000 0.00000 0.00014 0.00014 -1.04069 D8 -0.01257 0.00000 0.00000 0.00038 0.00038 -0.01219 D9 -2.73938 0.00000 0.00000 -0.00015 -0.00015 -2.73953 D10 1.91834 0.00000 0.00000 0.00038 0.00038 1.91871 D11 2.97107 0.00001 0.00000 0.00053 0.00053 2.97159 D12 -0.58420 0.00001 0.00000 -0.00005 -0.00005 -0.58425 D13 1.04031 0.00001 0.00000 0.00038 0.00038 1.04069 D14 0.01177 0.00000 0.00000 0.00042 0.00042 0.01219 D15 2.73969 0.00000 0.00000 -0.00016 -0.00016 2.73953 D16 -1.91899 0.00000 0.00000 0.00027 0.00027 -1.91871 D17 0.90935 0.00000 0.00000 -0.00053 -0.00053 0.90882 D18 3.05499 0.00000 0.00000 -0.00055 -0.00055 3.05445 D19 -1.23509 0.00000 0.00000 -0.00040 -0.00040 -1.23549 D20 3.08836 0.00000 0.00000 -0.00051 -0.00051 3.08785 D21 -1.04918 0.00000 0.00000 -0.00053 -0.00053 -1.04971 D22 0.94392 0.00000 0.00000 -0.00038 -0.00038 0.94354 D23 -1.21658 0.00000 0.00000 -0.00051 -0.00051 -1.21708 D24 0.92906 0.00000 0.00000 -0.00053 -0.00053 0.92854 D25 2.92217 0.00000 0.00000 -0.00038 -0.00038 2.92179 D26 1.23619 0.00000 0.00000 -0.00070 -0.00070 1.23549 D27 -3.05377 0.00000 0.00000 -0.00067 -0.00067 -3.05444 D28 -0.90814 0.00000 0.00000 -0.00069 -0.00069 -0.90882 D29 -0.94284 0.00000 0.00000 -0.00070 -0.00070 -0.94354 D30 1.05038 0.00000 0.00000 -0.00067 -0.00067 1.04971 D31 -3.08717 0.00000 0.00000 -0.00068 -0.00068 -3.08785 D32 -2.92106 0.00000 0.00000 -0.00072 -0.00072 -2.92178 D33 -0.92784 0.00000 0.00000 -0.00070 -0.00070 -0.92854 D34 1.21780 0.00000 0.00000 -0.00071 -0.00071 1.21709 D35 -0.00069 0.00000 0.00000 0.00069 0.00069 0.00000 D36 -1.78134 0.00000 0.00000 0.00091 0.00091 -1.78043 D37 1.78842 -0.00001 0.00000 0.00005 0.00005 1.78847 D38 -1.78898 0.00001 0.00000 0.00051 0.00051 -1.78847 D39 2.71355 0.00001 0.00000 0.00074 0.00074 2.71429 D40 0.00013 0.00000 0.00000 -0.00013 -0.00013 0.00000 D41 1.77952 0.00001 0.00000 0.00091 0.00091 1.78043 D42 -0.00113 0.00001 0.00000 0.00113 0.00113 0.00000 D43 -2.71456 0.00000 0.00000 0.00027 0.00027 -2.71429 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001214 0.001800 YES RMS Displacement 0.000387 0.001200 YES Predicted change in Energy=-3.906733D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3798 -DE/DX = 0.0 ! ! R4 R(2,4) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3797 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0819 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0856 -DE/DX = 0.0 ! ! R8 R(5,14) 2.1141 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,11) 2.1153 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3817 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0834 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3416 -DE/DX = 0.0 ! ! A2 A(2,1,5) 120.7109 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.1413 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3391 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.7143 -DE/DX = 0.0 ! ! A6 A(4,2,8) 120.1415 -DE/DX = 0.0 ! ! A7 A(1,5,6) 120.9545 -DE/DX = 0.0 ! ! A8 A(1,5,7) 121.7626 -DE/DX = 0.0 ! ! A9 A(1,5,14) 99.9404 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.3631 -DE/DX = 0.0 ! ! A11 A(6,5,14) 102.0559 -DE/DX = 0.0 ! ! A12 A(7,5,14) 87.4147 -DE/DX = 0.0 ! ! A13 A(2,8,9) 120.9613 -DE/DX = 0.0 ! ! A14 A(2,8,10) 121.7705 -DE/DX = 0.0 ! ! A15 A(2,8,11) 99.9247 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3697 -DE/DX = 0.0 ! ! A17 A(9,8,11) 102.0556 -DE/DX = 0.0 ! ! A18 A(10,8,11) 87.3758 -DE/DX = 0.0 ! ! A19 A(8,11,12) 90.0645 -DE/DX = 0.0 ! ! A20 A(8,11,13) 89.5994 -DE/DX = 0.0 ! ! A21 A(8,11,14) 109.8866 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.2031 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.6546 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.9068 -DE/DX = 0.0 ! ! A25 A(5,14,11) 109.8894 -DE/DX = 0.0 ! ! A26 A(5,14,15) 89.6216 -DE/DX = 0.0 ! ! A27 A(5,14,16) 90.1041 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8979 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.6443 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.1965 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0045 -DE/DX = 0.0 ! ! D2 D(3,1,2,8) -169.7441 -DE/DX = 0.0 ! ! D3 D(5,1,2,4) 169.7274 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.0121 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) -170.268 -DE/DX = 0.0 ! ! D6 D(2,1,5,7) 33.4973 -DE/DX = 0.0 ! ! D7 D(2,1,5,14) -59.6351 -DE/DX = 0.0 ! ! D8 D(3,1,5,6) -0.7203 -DE/DX = 0.0 ! ! D9 D(3,1,5,7) -156.955 -DE/DX = 0.0 ! ! D10 D(3,1,5,14) 109.9126 -DE/DX = 0.0 ! ! D11 D(1,2,8,9) 170.2297 -DE/DX = 0.0 ! ! D12 D(1,2,8,10) -33.4723 -DE/DX = 0.0 ! ! D13 D(1,2,8,11) 59.6054 -DE/DX = 0.0 ! ! D14 D(4,2,8,9) 0.6745 -DE/DX = 0.0 ! ! D15 D(4,2,8,10) 156.9725 -DE/DX = 0.0 ! ! D16 D(4,2,8,11) -109.9498 -DE/DX = 0.0 ! ! D17 D(1,5,14,11) 52.102 -DE/DX = 0.0 ! ! D18 D(1,5,14,15) 175.0382 -DE/DX = 0.0 ! ! D19 D(1,5,14,16) -70.7655 -DE/DX = 0.0 ! ! D20 D(6,5,14,11) 176.9501 -DE/DX = 0.0 ! ! D21 D(6,5,14,15) -60.1137 -DE/DX = 0.0 ! ! D22 D(6,5,14,16) 54.0826 -DE/DX = 0.0 ! ! D23 D(7,5,14,11) -69.7048 -DE/DX = 0.0 ! ! D24 D(7,5,14,15) 53.2314 -DE/DX = 0.0 ! ! D25 D(7,5,14,16) 167.4278 -DE/DX = 0.0 ! ! D26 D(2,8,11,12) 70.8286 -DE/DX = 0.0 ! ! D27 D(2,8,11,13) -174.9682 -DE/DX = 0.0 ! ! D28 D(2,8,11,14) -52.0324 -DE/DX = 0.0 ! ! D29 D(9,8,11,12) -54.0209 -DE/DX = 0.0 ! ! D30 D(9,8,11,13) 60.1824 -DE/DX = 0.0 ! ! D31 D(9,8,11,14) -176.8818 -DE/DX = 0.0 ! ! D32 D(10,8,11,12) -167.3646 -DE/DX = 0.0 ! ! D33 D(10,8,11,13) -53.1613 -DE/DX = 0.0 ! ! D34 D(10,8,11,14) 69.7745 -DE/DX = 0.0 ! ! D35 D(8,11,14,5) -0.0394 -DE/DX = 0.0 ! ! D36 D(8,11,14,15) -102.0633 -DE/DX = 0.0 ! ! D37 D(8,11,14,16) 102.469 -DE/DX = 0.0 ! ! D38 D(12,11,14,5) -102.501 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.4751 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0075 -DE/DX = 0.0 ! ! D41 D(13,11,14,5) 101.9589 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.065 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.5326 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C6H10|CT1515|14-Dec-2017| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.258233,0.709066,-0.284905|C,1.262382,-0.70206 8,-0.285122|H,1.842896,1.228196,-1.043876|H,1.850048,-1.217484,-1.0443 26|C,0.375343,1.411016,0.509814|H,0.258659,2.481145,0.40117|H,0.060974 ,1.040032,1.48039|C,0.383891,-1.409467,0.509488|H,0.272991,-2.480112,0 .400175|H,0.067153,-1.040632,1.48007|C,-1.454764,-0.694634,-0.253863|H ,-1.289946,-1.246729,-1.17124|H,-1.980407,-1.251962,0.511309|C,-1.4581 9,0.687096,-0.254112|H,-1.98753,1.241962,0.510365|H,-1.296206,1.239526 ,-1.171845||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=1.815 e-010|RMSF=1.613e-005|ZeroPoint=0.1292307|Thermal=0.1356491|Dipole=-0. 2093825,-0.0002649,0.0580265|DipoleDeriv=-0.2894629,-0.1404447,-0.0582 144,0.0816471,-0.1169787,0.0736155,0.076308,-0.0394822,-0.1775857,-0.2 883785,0.1392995,-0.0574959,-0.082923,-0.1163303,-0.0739692,0.0756807, 0.0397964,-0.1773778,0.1838583,0.0594695,-0.016436,0.0737374,0.112503, -0.0406641,-0.0591974,-0.0471346,0.1665879,0.1844512,-0.0589911,-0.016 7276,-0.0731918,0.1116469,0.0405587,-0.059381,0.0467815,0.1666013,-0.0 165055,-0.0275215,0.0366253,0.0167822,-0.3492401,0.0163641,0.0230575,- 0.0224773,-0.2928541,0.101375,-0.0273353,0.008419,0.0103434,0.2530507, 0.0263194,0.0074463,-0.0252715,0.1103628,0.1052085,-0.021956,-0.012936 1,-0.0004098,0.0625499,-0.0299495,0.006859,0.0753844,0.1988797,-0.0172 655,0.0294479,0.0365826,-0.0142251,-0.3495427,-0.0159826,0.0228395,0.0 228299,-0.2931793,0.1010978,0.0264606,0.0085737,-0.0114136,0.2532403,- 0.0262813,0.0070627,0.0253654,0.1103665,0.1051065,0.0221835,-0.0130824 ,0.0007533,0.0627256,0.0298512,0.0075715,-0.0754644,0.1989726,-0.38229 26,-0.184172,0.0487311,-0.0134571,-0.2249294,-0.0140236,-0.0700196,-0. 0045655,-0.3041237,0.1072487,-0.0066926,-0.0094795,0.0302441,0.131804, 0.039736,0.0917331,0.0753754,0.1681016,0.190289,0.022933,0.0030061,0.0 559611,0.1312003,-0.0210659,-0.0757893,-0.0633279,0.130504,-0.3829123, 0.1832903,0.048818,0.0117901,-0.2241613,0.0141338,-0.0699628,0.0040703 ,-0.3040025,0.1907257,-0.0225648,0.0028856,-0.0555032,0.1308751,0.0210 946,-0.0757921,0.0629766,0.1305154,0.1073528,0.0065976,-0.0092947,-0.0 3017,0.1316103,-0.0397267,0.0918302,-0.0748555,0.1680846|Polar=62.7659 412,-0.0124411,67.1525422,-6.7132017,-0.022741,33.5567711|HyperPolar=6 1.3800539,0.0800819,7.5136116,0.0326794,20.5658936,-0.041529,12.004314 5,6.2850005,0.0178767,-1.6880124|PG=C01 [X(C6H10)]|NImag=1||0.39319788 ,-0.05129974,0.62397157,-0.24432695,0.02538325,0.39938748,-0.07193453, 0.04713439,0.01365545,0.39258581,-0.04587170,-0.28656700,0.04701961,0. 05008696,0.62463656,0.01391703,-0.04700976,-0.08022246,-0.24424516,-0. 02685576,0.39951549,-0.09334610,-0.04234563,0.06689312,0.00107004,-0.0 1098784,0.00452802,0.10153621,-0.04644504,-0.07507565,0.06201364,-0.01 625748,-0.03141138,0.02176696,0.05429028,0.10399486,0.06327216,0.06577 034,-0.12432213,0.00439808,0.00715796,0.00031437,-0.09755335,-0.073450 91,0.14493450,0.00090805,0.01118089,0.00465956,-0.09386498,0.04219866, 0.06726687,-0.00018501,-0.00012304,-0.00095690,0.10216066,0.01644537,- 0.03124116,-0.02175061,0.04630483,-0.07450698,-0.06160237,0.00012653,- 0.00072885,-0.00022856,-0.05425953,0.10330248,0.00444426,-0.00714046,0 .00030404,0.06366398,-0.06538217,-0.12437193,-0.00095792,0.00022267,-0 .00000287,-0.09799754,0.07286026,0.14500405,-0.17084995,0.01271608,0.1 0950177,0.03646546,0.12910710,-0.03281553,-0.01130398,0.00678896,0.027 32410,0.00551330,-0.00051269,0.00446699,0.19228323,0.14041091,-0.16538 006,-0.12050887,0.02048513,-0.04739706,-0.02064836,-0.00348836,0.00647 679,0.00163650,-0.00039137,-0.00304263,-0.00011072,-0.16149681,0.51059 454,0.15840118,-0.10493243,-0.20242669,0.00150939,-0.02938887,0.007135 75,0.02492438,-0.00875788,-0.02072293,0.00155092,0.00037452,0.00154841 ,-0.22554434,0.06110430,0.45631690,-0.00333618,0.02529035,0.00347877,0 .00126954,0.00022041,0.00553806,-0.00158415,0.00027274,-0.00115668,-0. 00001249,0.00054839,-0.00013969,-0.03622260,0.01794451,-0.00264011,0.0 3959114,0.01261262,-0.02680146,-0.00668531,0.00219868,-0.00087459,0.00 011480,-0.00004664,0.00045997,-0.00073399,-0.00004108,-0.00018791,-0.0 0010859,0.02093013,-0.22033085,0.01974782,-0.03064744,0.26520772,0.006 63314,-0.01781483,0.00120720,0.00260525,-0.00118052,0.00167125,-0.0007 0095,-0.00083268,-0.00069758,-0.00005335,-0.00016442,-0.00013231,-0.00 187319,0.02170762,-0.03787631,-0.00593419,-0.01873767,0.04035590,-0.01 580339,0.01203607,0.03003576,-0.00560693,-0.01011381,0.00273414,0.0018 7202,0.00132703,0.00402820,-0.00040980,-0.00011748,-0.00037527,-0.0291 7498,-0.01824798,0.04392496,0.00541090,-0.00002621,0.00149301,0.055574 80,0.00367246,0.01167259,-0.00981066,-0.00148125,-0.00390417,0.0002144 3,0.00210150,-0.00068250,0.00034415,0.00009698,0.00003956,0.00005543,- 0.01325538,-0.05743329,0.05617499,-0.00547021,-0.01313424,0.02073159,0 .01708659,0.06429977,0.01406062,0.00779878,-0.02167264,-0.00245644,-0. 00682679,0.00081796,0.00271479,-0.00055250,0.00060426,-0.00001675,0.00 006636,-0.00011797,0.06145626,0.05884104,-0.18549389,0.00334194,0.0081 4229,-0.00390532,-0.06597972,-0.06273800,0.22287439,0.03732538,-0.1285 4556,-0.03295153,-0.17003790,-0.01291836,0.10892215,0.00550194,0.00056 072,0.00446334,-0.01127796,-0.00690227,0.02733161,-0.11024448,0.001499 98,0.00614318,0.00115043,0.00032484,0.00075600,0.01034685,0.00373201,0 .00635769,0.19068777,-0.01998959,-0.04828809,0.02044783,-0.14054985,-0 .16643101,0.12126662,0.00044134,-0.00303725,0.00013577,0.00337632,0.00 645520,-0.00146426,-0.00208316,-0.00862853,0.00308639,-0.00084658,0.00 028806,-0.00029237,0.00060362,-0.00246351,-0.00050209,0.15983521,0.512 54562,0.00131423,0.02943980,0.00717214,0.15778247,0.10591358,-0.202458 94,0.00155096,-0.00036786,0.00154733,0.02487079,0.00891553,-0.02073520 ,0.00621756,-0.00305032,-0.00291775,-0.00023600,-0.00018609,0.00001259 ,-0.00041537,-0.00198281,-0.00045350,-0.22516689,-0.06245775,0.4563778 3,0.00129028,-0.00021952,0.00553584,-0.00311044,-0.02514295,0.00342317 ,-0.00000902,-0.00054691,-0.00014043,-0.00158353,-0.00028444,-0.001161 40,0.00113723,0.00085149,-0.00023571,-0.00007837,-0.00018245,-0.000022 42,0.00003848,0.00008239,-0.00015524,-0.03604431,-0.01694872,-0.002544 93,0.03924155,-0.00219077,-0.00088479,-0.00008279,-0.01248665,-0.02703 728,0.00669598,0.00004232,-0.00019093,0.00010767,0.00003548,0.00045808 ,0.00072816,-0.00031628,0.00029140,0.00018388,0.00018328,-0.00018897,0 .00019769,0.00007030,0.00012633,-0.00023463,-0.01992158,-0.22052527,-0 .01987712,0.02943447,0.26552314,0.00260072,0.00118811,0.00166849,0.006 53470,0.01785314,0.00121437,-0.00005421,0.00016441,-0.00013246,-0.0007 0602,0.00082870,-0.00069723,0.00074766,0.00029694,0.00001382,-0.000021 12,-0.00019766,0.00005147,0.00005602,0.00020480,-0.00015258,-0.0017824 1,-0.02183373,-0.03789727,-0.00602816,0.01884349,0.04037534,-0.0056778 1,0.01010404,0.00273872,-0.01570491,-0.01220929,0.02997315,-0.00040942 ,0.00011500,-0.00037490,0.00189483,-0.00131276,0.00403144,0.01037848,- 0.00052781,-0.00042308,0.00003864,-0.00007131,0.00005687,-0.00072654,- 0.00051801,-0.00065386,-0.02940154,0.01841104,0.04428059,0.00538284,0. 00012753,0.00161077,0.05578190,0.00147382,-0.00384104,-0.00020076,-0.0 0384044,0.01158310,0.00999867,-0.00009970,0.00003971,-0.00005745,-0.00 208826,-0.00070277,-0.00032140,-0.00366230,-0.00248993,0.00197973,-0.0 0008298,0.00012541,-0.00020436,0.00050820,0.00102287,-0.00062384,0.013 41540,-0.05721228,-0.05587771,0.00557626,-0.01308940,-0.02072696,-0.01 712563,0.06405988,-0.00249704,0.00681094,0.00081864,0.01411080,-0.0077 0615,-0.02167676,-0.00001621,-0.00006641,-0.00011764,0.00271274,0.0005 6838,0.00060550,0.00635715,0.00053818,-0.00044904,-0.00015747,0.000233 47,-0.00015309,-0.00065730,0.00062044,-0.00004203,0.06182137,-0.058446 03,-0.18553229,0.00339452,-0.00812902,-0.00391723,-0.06640424,0.062305 53,0.22289301,-0.03119958,0.06249850,0.02378177,-0.05095619,-0.0734356 4,0.03101696,-0.00165067,0.00000829,-0.00203379,-0.00232750,0.00001784 ,-0.00227054,0.07133542,-0.00582309,-0.00323786,-0.00170156,-0.0003105 5,-0.00090293,-0.00731945,-0.00272917,-0.00459036,0.10505149,-0.011142 80,0.00332175,-0.00395377,0.00381380,-0.00177732,-0.01579825,0.0040193 6,-0.01504918,0.12472185,0.02963515,-0.08189973,-0.03114110,0.03919423 ,0.08392367,-0.03552302,0.00296704,0.00054826,0.00218879,0.00280809,-0 .00033734,0.00293756,-0.10997619,-0.00890882,-0.00207836,0.00150977,0. 00029298,0.00109528,0.00883886,0.00238245,0.00560711,-0.12173417,-0.00 483241,-0.00250391,0.00730589,-0.00477250,0.00357941,0.01174361,-0.002 07001,0.00921414,0.12743571,0.62148896,-0.00839533,0.02613366,0.010185 50,-0.01380828,-0.02770024,0.01370574,-0.00090607,-0.00012529,-0.00079 768,-0.00091611,-0.00002355,-0.00127151,0.02794307,-0.00291221,-0.0007 8950,-0.00076771,-0.00010567,-0.00052020,-0.00337376,-0.00136901,-0.00 230050,0.04180560,-0.00413487,-0.00899852,-0.00098610,0.00109830,-0.00 005798,-0.01168030,0.00263462,-0.01101483,-0.12376700,0.04777149,0.379 55536,0.00284022,-0.00742542,-0.00268378,0.00136788,0.00736671,-0.0045 0699,0.00020678,0.00003470,0.00012947,0.00009049,-0.00001417,0.0001447 4,-0.00945603,-0.00024129,0.00001338,0.00018543,-0.00000801,0.00012473 ,0.00085069,0.00018374,0.00047190,-0.01847541,0.00120644,-0.00854393,- 0.00024391,0.00026105,-0.00054462,0.00052481,-0.00010414,0.00036471,-0 .02856280,-0.00056023,0.02910711,0.03661860,0.00008596,0.00090429,0.00 028013,-0.00075151,-0.00071132,0.00039973,-0.00012651,-0.00005926,0.00 002991,-0.00001767,0.00007185,0.00002754,0.00116155,-0.00040315,0.0000 4089,-0.00011958,-0.00003916,-0.00011415,-0.00007170,-0.00004647,-0.00 007556,0.00144977,0.00061420,-0.00011023,0.00058836,0.00003438,0.00058 224,-0.00003600,-0.00001213,-0.00019577,0.01156358,-0.07986696,-0.0797 1359,-0.01698895,0.10979490,0.00206980,-0.00350139,-0.00165118,0.00069 118,0.00390749,-0.00182151,-0.00001486,-0.00007651,0.00029260,0.000109 84,0.00006997,0.00026638,-0.00392857,-0.00007963,0.00023052,-0.0000280 0,-0.00003617,-0.00004403,0.00039992,0.00008348,0.00019141,-0.01318856 ,0.00075527,-0.00639895,-0.00030479,0.00055138,-0.00011504,0.00035109, -0.00018355,-0.00011569,0.03184343,-0.08794047,-0.17127960,-0.03020537 ,0.09977150,0.20004479,0.00295490,-0.00821511,-0.00299933,0.00343515,0 .00832996,-0.00369078,0.00024608,0.00001722,0.00028977,0.00027903,0.00 002891,0.00042307,-0.00957502,-0.00005317,0.00016960,0.00015791,-0.000 03748,0.00009323,0.00080262,0.00015510,0.00047762,-0.02631572,0.001238 73,0.00065720,-0.00071764,0.00060101,0.00004144,-0.00064847,-0.0003355 9,-0.00036783,-0.06800027,-0.06233174,0.07139014,0.00123058,-0.0019584 6,0.00820480,0.08598331,0.00011238,0.00100061,0.00019385,-0.00055161,- 0.00087957,0.00044882,-0.00012044,-0.00006895,0.00004476,-0.00004508,0 .00001626,-0.00003032,0.00116445,-0.00042402,0.00004018,-0.00013473,-0 .00002480,-0.00011399,-0.00014005,-0.00009438,-0.00005207,0.00135291,0 .00058177,0.00023493,0.00073958,0.00003473,0.00007972,-0.00003124,0.00 037973,-0.00025093,-0.04788844,-0.08081054,0.06535583,0.00307951,0.006 02810,-0.00589835,0.05812406,0.11051169,0.00028607,-0.00316889,-0.0009 0051,0.00148992,0.00271024,-0.00145836,0.00024968,0.00010667,-0.000041 02,0.00014922,-0.00000544,0.00014668,-0.00402638,-0.00000221,-0.000267 72,0.00017155,0.00001955,0.00017324,0.00022387,-0.00000498,0.00030759, -0.00449764,0.00034063,0.00111969,-0.00015107,-0.00020177,0.00003658,- 0.00075211,0.00000633,0.00050168,0.06885255,0.06256603,-0.13015233,0.0 1247096,0.00666056,-0.01960392,-0.08103259,-0.08353050,0.14821273,-0.0 5126485,0.07276619,0.03089086,-0.03068787,-0.06231095,0.02361973,-0.00 231450,-0.00002962,-0.00225673,-0.00163789,-0.00001969,-0.00202357,0.1 0456109,0.01177071,0.00337109,-0.00391919,-0.00382730,-0.00177600,-0.0 1573277,-0.00409694,-0.01502437,0.07075252,0.00625819,-0.00328399,-0.0 0168751,0.00029754,-0.00089186,-0.00729225,0.00267636,-0.00456224,-0.1 0991749,0.08016628,-0.01522638,0.01152885,0.00523819,0.00407633,0.0087 3563,-0.01551196,0.00609148,0.12605106,-0.03999390,0.08410247,0.035736 33,-0.02930997,-0.08241622,0.03123896,-0.00281867,-0.00035329,-0.00295 167,-0.00298028,0.00053086,-0.00220128,0.12249455,-0.00409755,0.002595 88,-0.00733429,-0.00484959,-0.00361137,-0.01181999,-0.00215491,-0.0092 9643,0.11027747,-0.00822835,0.00199056,-0.00150914,0.00028304,-0.00109 204,-0.00889082,0.00234861,-0.00563067,-0.07876123,-0.37933480,-0.0309 7170,0.01323393,-0.03289415,-0.00757279,0.00419936,-0.03286363,0.01451 493,-0.13014239,0.62001463,-0.01400622,0.02766481,0.01374269,-0.008254 98,-0.02622331,0.01018959,-0.00091776,0.00001833,-0.00127371,-0.000909 27,0.00012053,-0.00079936,0.04190757,0.00438331,-0.00899764,-0.0009945 5,-0.00111382,-0.00006377,-0.01169221,-0.00270138,-0.01104331,0.027953 17,0.00306036,-0.00080371,-0.00076467,0.00010051,-0.00051815,-0.003381 59,0.00134814,-0.00230037,-0.01539394,0.03110518,-0.07615466,0.0029967 9,-0.02723187,-0.00107018,0.00660358,0.02326136,0.00096005,-0.12362564 ,-0.04865170,0.37943945,0.00348913,-0.00831867,-0.00369844,0.00291154, 0.00823978,-0.00300122,0.00027946,-0.00002733,0.00042349,0.00024638,-0 .00001562,0.00029061,-0.02637014,-0.00138291,0.00064352,-0.00071110,-0 .00060595,0.00004216,-0.00064804,0.00033271,-0.00036780,-0.00957715,0. 00000152,0.00017595,0.00015595,0.00003876,0.00009198,0.00080420,-0.000 15074,0.00047843,0.00867373,-0.00399905,0.00672104,0.00392464,-0.00050 082,0.00125583,-0.00249689,0.00028769,-0.00151375,-0.06866967,0.062516 14,0.07177142,0.08676474,0.00057658,-0.00092535,-0.00047011,-0.0001001 2,0.00104812,-0.00021141,0.00004661,0.00001647,0.00003268,0.00012222,- 0.00006820,-0.00004284,-0.00149947,0.00057118,-0.00023267,-0.00074490, 0.00002724,-0.00007977,0.00002750,0.00038144,0.00024963,-0.00121826,-0 .00043023,-0.00003887,0.00013565,-0.00002397,0.00011433,0.00014513,-0. 00009428,0.00005491,0.01574541,-0.03282868,-0.02320242,0.00047310,-0.0 0299705,0.00012090,-0.00029985,-0.00038954,-0.00033670,0.04804333,-0.0 8026474,-0.06494047,-0.05835280,0.10995711,0.00150960,-0.00271430,-0.0 0146458,0.00027488,0.00318244,-0.00090507,0.00014990,0.00000635,0.0001 4737,0.00025042,-0.00010494,-0.00004001,-0.00452556,-0.00036542,0.0011 2041,-0.00015188,0.00020019,0.00003810,-0.00075322,-0.00000872,0.00050 071,-0.00403955,-0.00001805,-0.00026538,0.00017111,-0.00001869,0.00017 261,0.00022566,0.00000568,0.00030871,0.00616879,-0.01448912,0.00098028 ,0.00199144,-0.00031468,0.00049843,-0.00151795,0.00032970,0.00046653,0 .06921584,-0.06214240,-0.12995534,-0.08148674,0.08305781,0.14799163,0. 00140108,-0.00734334,-0.00450768,0.00279288,0.00742737,-0.00267568,0.0 0008977,0.00001433,0.00014441,0.00020590,-0.00003307,0.00012942,-0.018 46323,-0.00131083,-0.00857132,-0.00023730,-0.00026159,-0.00054074,0.00 052241,0.00010673,0.00036254,-0.00942812,0.00018928,0.00001879,0.00018 321,0.00000948,0.00012309,0.00085035,-0.00017888,0.00047061,0.01159754 ,-0.01299505,0.00285607,-0.00262915,0.00048391,-0.00133077,0.00392887, -0.00043679,0.00198819,-0.02851258,0.00083096,0.02870432,0.00122331,-0 .00310038,0.01251722,0.03647673,0.00076391,-0.00074767,-0.00042416,-0. 00007429,0.00094428,-0.00029501,0.00001795,0.00007216,-0.00002664,0.00 012773,-0.00005849,-0.00002886,-0.00155791,0.00060295,0.00006071,-0.00 058884,0.00002963,-0.00058526,0.00003888,-0.00001125,0.00019725,-0.001 20946,-0.00040692,-0.00004010,0.00012019,-0.00003851,0.00011436,0.0000 7674,-0.00004704,0.00007834,-0.00501176,-0.03297474,0.02726477,-0.0004 9664,-0.00041791,0.00002855,0.00053717,-0.00299731,0.00032589,-0.01127 874,-0.07982333,0.07979963,0.00193734,0.00602080,-0.00660612,0.0165976 1,0.10985354,0.00071377,-0.00390077,-0.00182484,0.00204583,0.00351248, -0.00164834,0.00010991,-0.00006940,0.00026634,-0.00001501,0.00007605,0 .00029210,-0.01320328,-0.00082974,-0.00642367,-0.00030173,-0.00055254, -0.00011641,0.00034919,0.00018495,-0.00011507,-0.00392223,0.00005589,0 .00023259,-0.00002854,0.00003635,-0.00004400,0.00040001,-0.00008134,0. 00019094,0.00403617,0.00761287,-0.00108992,-0.00133162,-0.00003498,0.0 0057565,0.00125944,-0.00011334,0.00049898,0.03140396,0.08804349,-0.171 35192,0.00817493,0.00592533,-0.01959451,-0.02968954,-0.09986503,0.2001 5176||0.00000334,0.00003781,0.00001206,-0.00001397,-0.00005329,0.00003 412,-0.00000440,-0.00000005,-0.00000314,-0.00000291,-0.00000095,-0.000 00176,0.00000143,-0.00001598,-0.00001271,-0.00000163,0.00000093,-0.000 00017,-0.00000326,0.00000100,0.00000063,0.00004580,0.00001936,-0.00001 199,-0.00000696,0.00000498,-0.00000768,-0.00000090,-0.00000101,-0.0000 0496,-0.00001497,0.00003487,-0.00000455,-0.00001490,0.00000185,0.00000 175,0.00000765,-0.00000108,-0.00000254,0.00002434,-0.00002818,0.000009 33,-0.00001032,0.00000062,-0.00000658,-0.00000834,-0.00000089,-0.00000 179|||@ EVERYBODY NEEDS BEAUTY AS WELL AS BREAD, PLACES TO PLAY IN AND PRAY IN, WHERE NATURE MAY HEAL AND CHEER AND GIVE STRENGTH TO BODY AND SOUL ALIKE. -- JOHN MUIR Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 20:31:33 2017.