Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11660. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exerc ise 1\butadiene with ethyleneTS PM6.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 0.84507 -1.07485 -1.03052 C -1.16051 -1.78801 -0.18069 C -1.63413 -0.97713 0.77981 C -0.24738 0.60744 1.07544 C 0.9382 -0.02526 1.1907 C 1.48218 -0.86409 0.13337 H 1.19153 -1.78929 -1.76315 H -1.73842 -2.0805 -1.04497 H -2.66046 -0.62822 0.79216 H -0.71995 0.80915 0.11937 H 1.47754 -0.04031 2.13859 H 2.39732 -1.40656 0.37931 H -0.68708 1.15935 1.89676 H -1.10426 -0.81452 1.71182 H -0.19358 -2.26725 -0.12059 H 0.00837 -0.48355 -1.37771 Add virtual bond connecting atoms H14 and C4 Dist= 3.36D+00. Add virtual bond connecting atoms H15 and C1 Dist= 3.45D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3435 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0804 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.8244 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0818 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3433 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.08 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0809 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0841 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0844 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3488 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0854 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(4,14) 1.778 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4552 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0907 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0919 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 122.6247 calculate D2E/DX2 analytically ! ! A2 A(6,1,15) 86.5851 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 123.9926 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 95.0818 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 113.0695 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 94.4157 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 123.162 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 122.9101 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 113.7719 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 122.4276 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 122.1954 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 113.8632 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 123.0354 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 122.0874 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 91.0247 calculate D2E/DX2 analytically ! ! A16 A(10,4,13) 113.3662 calculate D2E/DX2 analytically ! ! A17 A(10,4,14) 104.7185 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 86.5862 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 122.4742 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 121.0242 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 116.0182 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 122.8619 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.9739 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 115.852 calculate D2E/DX2 analytically ! ! A25 A(3,14,4) 92.7397 calculate D2E/DX2 analytically ! ! A26 A(1,15,2) 101.056 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,5) -172.4231 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,12) 0.8912 calculate D2E/DX2 analytically ! ! D3 D(15,1,6,5) -78.5722 calculate D2E/DX2 analytically ! ! D4 D(15,1,6,12) 94.7421 calculate D2E/DX2 analytically ! ! D5 D(16,1,6,5) 14.4538 calculate D2E/DX2 analytically ! ! D6 D(16,1,6,12) -172.2319 calculate D2E/DX2 analytically ! ! D7 D(6,1,15,2) 115.0155 calculate D2E/DX2 analytically ! ! D8 D(7,1,15,2) -122.5105 calculate D2E/DX2 analytically ! ! D9 D(16,1,15,2) -8.8428 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) 5.2637 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,14) 170.3636 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,9) -169.9119 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,14) -4.812 calculate D2E/DX2 analytically ! ! D14 D(3,2,15,1) -94.0799 calculate D2E/DX2 analytically ! ! D15 D(8,2,15,1) 90.3323 calculate D2E/DX2 analytically ! ! D16 D(2,3,14,4) 92.1332 calculate D2E/DX2 analytically ! ! D17 D(9,3,14,4) -101.5957 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -20.4108 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 167.8853 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,6) 174.5476 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,11) 2.8437 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,6) 87.9346 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,11) -83.7692 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,3) -115.6158 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,3) 9.0258 calculate D2E/DX2 analytically ! ! D26 D(13,4,14,3) 122.2994 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.2545 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) -173.886 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,1) 171.8369 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,12) -1.7946 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 82 maximum allowed number of steps= 100. 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 0.845066 -1.074851 -1.030517 2 6 0 -1.160514 -1.788006 -0.180692 3 6 0 -1.634134 -0.977128 0.779806 4 6 0 -0.247384 0.607438 1.075444 5 6 0 0.938199 -0.025258 1.190698 6 6 0 1.482184 -0.864094 0.133374 7 1 0 1.191526 -1.789289 -1.763147 8 1 0 -1.738421 -2.080498 -1.044966 9 1 0 -2.660459 -0.628224 0.792162 10 1 0 -0.719955 0.809147 0.119374 11 1 0 1.477541 -0.040307 2.138586 12 1 0 2.397316 -1.406559 0.379309 13 1 0 -0.687080 1.159345 1.896763 14 1 0 -1.104262 -0.814519 1.711816 15 1 0 -0.193585 -2.267254 -0.120591 16 1 0 0.008371 -0.483552 -1.377714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.291974 0.000000 3 C 3.071360 1.343278 0.000000 4 C 2.908370 2.854792 2.126341 0.000000 5 C 2.458478 3.064733 2.773406 1.348775 0.000000 6 C 1.343496 2.817110 3.184664 2.458517 1.455163 7 H 1.080372 2.834830 3.887232 3.984014 3.449809 8 H 2.772353 1.080045 2.134969 3.734211 4.048024 9 H 3.976222 2.131050 1.084080 2.725810 3.670523 10 H 2.705732 2.651290 2.112504 1.085394 2.143231 11 H 3.393158 3.923371 3.522278 2.127255 1.090692 12 H 2.122998 3.621776 4.073990 3.396355 2.166880 13 H 3.988492 3.636872 2.590178 1.082820 2.131512 14 H 3.374617 2.128950 1.084366 1.777968 2.250809 15 H 1.824441 1.080853 2.133148 3.114041 2.833189 16 H 1.081776 2.121498 2.756144 2.696971 2.769721 6 7 8 9 10 6 C 0.000000 7 H 2.130085 0.000000 8 H 3.638739 3.030706 0.000000 9 H 4.201325 4.766075 2.516802 0.000000 10 H 2.765745 3.734905 3.277653 2.506839 0.000000 11 H 2.167838 4.285355 4.963849 4.391077 3.102866 12 H 1.091888 2.488078 4.425729 5.133940 3.833314 13 H 3.451021 5.061477 4.500630 2.882668 1.811859 14 H 3.030452 4.277405 3.099146 1.817201 2.306482 15 H 2.200354 2.201130 1.809935 3.099194 3.130318 16 H 2.144837 1.803708 2.390029 3.442666 2.107795 11 12 13 14 15 11 H 0.000000 12 H 2.409914 0.000000 13 H 2.486610 4.289525 0.000000 14 H 2.728964 3.793038 2.025929 0.000000 15 H 3.585504 2.775511 4.006849 2.509480 0.000000 16 H 3.836574 3.105822 3.728936 3.300407 2.191514 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.985781 -1.225646 0.467298 2 6 0 1.178280 -1.127784 -0.281305 3 6 0 1.686118 0.115027 -0.237543 4 6 0 0.191010 1.433785 0.501954 5 6 0 -0.895582 1.128244 -0.236393 6 6 0 -1.482586 -0.203210 -0.248796 7 1 0 -1.348429 -2.238267 0.365865 8 1 0 1.664843 -1.980974 0.167941 9 1 0 2.662511 0.329601 0.181794 10 1 0 0.509490 0.846336 1.357263 11 1 0 -1.300655 1.836465 -0.960235 12 1 0 -2.294910 -0.358789 -0.961639 13 1 0 0.674398 2.400811 0.441160 14 1 0 1.269537 0.930181 -0.818778 15 1 0 0.283737 -1.377512 -0.834180 16 1 0 -0.269269 -1.110354 1.269518 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4889513 3.7133912 2.3256287 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.862856737365 -2.316134805213 0.883065376439 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 2.226627270773 -2.131203657761 -0.531589428420 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 3.186300338872 0.217370131704 -0.448892087471 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.360956630883 2.709461866124 0.948556329342 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -1.692405111228 2.132072734561 -0.446718009668 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.801682430690 -0.384011452755 -0.470156257976 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -2.548161806060 -4.229711924013 0.691385382400 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.146096552099 -3.743498707132 0.317362606046 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 5.031416669137 0.622856037684 0.343541465316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 0.962797305356 1.599343992512 2.564855761308 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -2.457881346266 3.470416391422 -1.814581825080 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -4.336751549614 -0.678012896554 -1.817233416138 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 1.274427721371 4.536875529168 0.833671656411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.399076482496 1.757788076721 -1.547266914987 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.536185069000 -2.603120979435 -1.576371628136 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.508844864995 -2.098264420327 2.399041379384 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 144.2503688462 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) = 0.144541061154 A.U. after 15 cycles NFock= 14 Conv=0.59D-08 -V/T= 1.0069 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=1.62D-02 Max=8.59D-02 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.22D-03 Max=2.55D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=3.82D-04 Max=4.36D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.80D-05 Max=5.83D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.27D-05 Max=1.20D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.60D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.15D-07 Max=2.70D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=6.05D-08 Max=4.25D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=9.07D-09 Max=8.29D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 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 -- -1.08113 -0.96071 -0.95012 -0.80506 -0.75586 Alpha occ. eigenvalues -- -0.66001 -0.62231 -0.59309 -0.55192 -0.52650 Alpha occ. eigenvalues -- -0.51202 -0.46329 -0.44377 -0.44291 -0.42607 Alpha occ. eigenvalues -- -0.34975 -0.31957 Alpha virt. eigenvalues -- 0.01386 0.04008 0.08569 0.17090 0.19320 Alpha virt. eigenvalues -- 0.20862 0.21403 0.21474 0.21825 0.21983 Alpha virt. eigenvalues -- 0.22620 0.23193 0.23685 0.23795 0.24437 Alpha virt. eigenvalues -- 0.24602 0.24780 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.08113 -0.96071 -0.95012 -0.80506 -0.75586 1 1 C 1S 0.33142 0.41554 -0.25664 0.36324 0.03630 2 1PX 0.01557 -0.08845 -0.02803 0.03840 -0.16821 3 1PY 0.09983 0.09259 0.04002 -0.11932 0.09021 4 1PZ -0.05734 -0.07894 0.02266 0.09732 -0.06871 5 2 C 1S 0.30577 -0.26526 -0.42761 -0.16326 -0.38563 6 1PX -0.02813 -0.10783 -0.01190 -0.09516 0.10776 7 1PY 0.08860 -0.14016 -0.03615 -0.05043 0.26136 8 1PZ 0.00743 -0.00552 -0.00314 0.02763 0.00185 9 3 C 1S 0.31510 -0.43336 -0.24719 -0.12402 0.39398 10 1PX -0.08481 0.02542 0.00878 -0.03126 0.12155 11 1PY -0.03663 0.03967 0.18273 0.13022 0.25002 12 1PZ 0.00128 0.00464 0.00761 0.03534 -0.00574 13 4 C 1S 0.36654 -0.21745 0.42383 0.34003 -0.05985 14 1PX -0.05580 -0.07686 -0.12690 0.12018 0.18564 15 1PY -0.07657 -0.01239 0.02098 0.05185 -0.03295 16 1PZ -0.06355 0.01509 -0.07316 0.11178 0.04176 17 5 C 1S 0.38424 0.06501 0.43213 -0.29565 -0.19354 18 1PX 0.07889 -0.13423 0.09775 0.22619 -0.04853 19 1PY -0.07535 -0.14057 0.07599 0.11674 -0.12265 20 1PZ 0.05459 -0.02688 0.05962 0.16236 -0.02832 21 6 C 1S 0.37305 0.45532 0.00175 -0.26901 0.22349 22 1PX 0.10533 0.01917 0.00723 0.06356 -0.08977 23 1PY 0.00309 -0.10248 0.20067 -0.26706 -0.10446 24 1PZ 0.05156 0.05510 -0.03044 0.16052 -0.00464 25 7 H 1S 0.11300 0.16938 -0.13405 0.21954 0.00102 26 8 H 1S 0.10736 -0.09489 -0.18993 -0.07028 -0.27513 27 9 H 1S 0.10898 -0.18584 -0.09217 -0.05082 0.27692 28 10 H 1S 0.17421 -0.10681 0.12770 0.21637 0.03643 29 11 H 1S 0.12531 0.01999 0.18458 -0.20116 -0.11337 30 12 H 1S 0.12056 0.19054 -0.00422 -0.18782 0.15175 31 13 H 1S 0.13153 -0.12484 0.18029 0.21101 0.00795 32 14 H 1S 0.18086 -0.20822 -0.01084 0.01015 0.25934 33 15 H 1S 0.17510 -0.02154 -0.20663 -0.01626 -0.25907 34 16 H 1S 0.16248 0.12534 -0.12508 0.22096 -0.08283 6 7 8 9 10 O O O O O Eigenvalues -- -0.66001 -0.62231 -0.59309 -0.55192 -0.52650 1 1 C 1S 0.25242 0.03645 0.05715 -0.01708 0.01588 2 1PX 0.10048 -0.18876 -0.06243 0.28607 -0.10531 3 1PY -0.21237 -0.29359 -0.02908 -0.19463 -0.26190 4 1PZ 0.21394 -0.14827 0.15903 0.26006 0.08415 5 2 C 1S -0.15835 0.05475 0.00232 -0.03164 0.01267 6 1PX 0.02250 0.02016 0.38520 -0.18535 0.09761 7 1PY 0.11301 -0.10888 -0.13917 -0.10374 0.49947 8 1PZ 0.01246 -0.05341 0.29527 0.02755 -0.00861 9 3 C 1S 0.16769 -0.01295 0.01304 -0.02237 0.01585 10 1PX 0.09071 0.05269 0.37657 -0.05696 -0.30336 11 1PY 0.08836 0.03382 -0.18470 0.20747 -0.42064 12 1PZ -0.03858 -0.05757 0.30014 0.03976 -0.00757 13 4 C 1S -0.24213 0.06289 0.06431 -0.02501 0.05211 14 1PX -0.19583 0.11116 -0.05721 0.34049 -0.07907 15 1PY -0.02547 0.36782 0.04238 -0.04968 -0.14301 16 1PZ -0.25452 -0.12341 0.19315 0.25944 0.16541 17 5 C 1S 0.26961 -0.01491 0.04529 -0.01456 0.01790 18 1PX -0.01259 -0.04109 -0.12634 -0.31500 -0.03977 19 1PY 0.18300 0.33789 0.04518 -0.16067 0.04421 20 1PZ -0.12829 -0.21868 0.07949 -0.25030 0.05844 21 6 C 1S -0.26124 0.00921 0.02879 -0.01076 -0.03319 22 1PX 0.12038 -0.28610 -0.11496 -0.07917 -0.20333 23 1PY 0.08601 -0.19944 0.06698 0.33941 0.05019 24 1PZ 0.09803 -0.23312 0.06517 -0.22987 -0.10240 25 7 H 1S 0.21750 0.24501 0.05201 0.04045 0.20287 26 8 H 1S -0.12055 0.07455 0.26823 -0.00247 -0.24964 27 9 H 1S 0.13214 0.01405 0.28199 -0.00200 -0.25226 28 10 H 1S -0.25160 -0.14606 0.12315 0.23264 0.15625 29 11 H 1S 0.25873 0.23893 0.04053 0.12279 0.01658 30 12 H 1S -0.22794 0.26135 0.03882 0.11329 0.13652 31 13 H 1S -0.18045 0.28218 0.03270 0.06006 -0.10425 32 14 H 1S 0.10782 0.04670 -0.29050 0.08796 -0.15464 33 15 H 1S -0.09695 0.06327 -0.28832 0.09005 -0.14045 34 16 H 1S 0.22613 -0.15569 0.09409 0.25559 -0.00508 11 12 13 14 15 O O O O O Eigenvalues -- -0.51202 -0.46329 -0.44377 -0.44291 -0.42607 1 1 C 1S 0.06670 -0.00643 -0.02339 -0.03207 0.00080 2 1PX 0.11063 0.08072 0.11138 0.30084 0.20647 3 1PY 0.40335 -0.00082 -0.17597 0.20624 -0.11779 4 1PZ 0.13563 0.33937 0.06521 0.12444 -0.26474 5 2 C 1S 0.01156 0.00934 -0.00126 -0.02438 -0.05128 6 1PX 0.05914 0.22987 -0.14845 -0.24723 -0.02074 7 1PY 0.25373 -0.08633 0.12135 0.07821 0.13489 8 1PZ 0.02691 0.18674 -0.27727 -0.00340 0.33060 9 3 C 1S -0.00149 -0.01365 0.01889 0.01543 -0.03705 10 1PX -0.11576 -0.21673 0.29307 0.12523 -0.06696 11 1PY -0.22516 0.06605 -0.14865 -0.00365 -0.11401 12 1PZ -0.01882 -0.17771 -0.00138 0.19586 0.37652 13 4 C 1S -0.03269 0.01071 0.03917 0.01599 0.01763 14 1PX 0.20536 -0.03819 -0.12963 -0.20210 0.20437 15 1PY 0.41038 0.08411 0.35242 -0.10470 -0.02316 16 1PZ 0.00742 -0.33146 -0.05626 -0.04693 -0.28322 17 5 C 1S -0.04498 -0.07026 0.00139 -0.06410 -0.00518 18 1PX -0.20342 0.20534 -0.02738 0.19166 0.27126 19 1PY 0.12410 -0.15010 -0.25823 0.30864 -0.22155 20 1PZ -0.18091 0.13467 0.28317 0.03796 -0.27292 21 6 C 1S 0.04294 0.07893 0.05358 -0.01246 0.00664 22 1PX 0.10066 -0.23843 0.02393 -0.25661 0.32466 23 1PY -0.05073 0.11677 0.28071 -0.25871 -0.03566 24 1PZ 0.20366 -0.08929 -0.06635 -0.24353 -0.31035 25 7 H 1S -0.27980 -0.04979 0.09037 -0.27106 0.05218 26 8 H 1S -0.11467 0.20919 -0.22918 -0.15606 -0.01662 27 9 H 1S -0.11672 -0.21232 0.20215 0.16530 0.03044 28 10 H 1S -0.10880 -0.23486 -0.20759 0.01372 -0.08965 29 11 H 1S 0.17686 -0.25223 -0.28676 0.04732 -0.06187 30 12 H 1S -0.12162 0.22394 0.02117 0.31890 -0.02834 31 13 H 1S 0.31958 0.06975 0.23769 -0.14653 0.07979 32 14 H 1S -0.07050 0.20181 -0.17051 -0.12385 -0.15767 33 15 H 1S -0.09694 -0.22928 0.18967 0.13392 -0.09742 34 16 H 1S 0.17406 0.22482 0.03166 0.24544 -0.04328 16 17 18 19 20 O O V V V Eigenvalues -- -0.34975 -0.31957 0.01386 0.04008 0.08569 1 1 C 1S -0.06124 0.01909 0.03859 0.01982 -0.02602 2 1PX -0.24778 0.34539 0.39986 -0.14803 -0.29279 3 1PY -0.01166 -0.07437 -0.07907 0.04854 0.06133 4 1PZ 0.07074 -0.34157 -0.34441 0.19381 0.22858 5 2 C 1S 0.06606 -0.05811 -0.04334 -0.00746 0.03505 6 1PX -0.40740 0.01743 0.18348 0.30233 -0.19721 7 1PY 0.05546 0.03256 -0.02554 -0.10049 0.04118 8 1PZ 0.36971 0.29720 -0.17376 -0.48868 0.23892 9 3 C 1S 0.05235 0.09012 -0.03757 0.05287 -0.06266 10 1PX -0.26688 -0.14508 0.00875 -0.30905 0.18993 11 1PY 0.18148 0.13190 -0.05276 0.16590 -0.12291 12 1PZ 0.47695 -0.08940 0.06795 0.49659 -0.25775 13 4 C 1S -0.05642 -0.06470 0.04914 -0.02788 0.04648 14 1PX -0.01597 -0.32234 0.36748 -0.00782 0.28673 15 1PY 0.07993 0.23666 -0.24711 0.02242 -0.19813 16 1PZ -0.10020 0.29329 -0.36192 -0.02838 -0.24780 17 5 C 1S 0.01677 -0.00025 0.00764 0.01209 0.03439 18 1PX -0.15716 -0.28280 -0.26243 -0.15559 -0.30779 19 1PY 0.04139 0.14374 0.15209 0.06963 0.13047 20 1PZ 0.19065 0.34049 0.30088 0.16960 0.34507 21 6 C 1S 0.00655 0.00785 0.00150 -0.00740 -0.03278 22 1PX -0.23248 0.19704 -0.23415 0.26033 0.28845 23 1PY 0.12169 -0.06426 0.06560 -0.10000 -0.13154 24 1PZ 0.30227 -0.22142 0.25214 -0.28517 -0.34222 25 7 H 1S 0.04623 -0.00537 -0.00719 -0.00965 -0.00917 26 8 H 1S -0.02405 0.07466 -0.01559 0.02161 -0.01616 27 9 H 1S 0.02947 -0.08306 -0.01882 -0.02854 0.02424 28 10 H 1S -0.11940 -0.04173 -0.01879 -0.05037 -0.00781 29 11 H 1S -0.03049 -0.02803 0.01776 -0.01488 0.00197 30 12 H 1S -0.03804 0.01163 0.01728 0.00495 -0.00147 31 13 H 1S 0.03150 0.01074 -0.00953 -0.00286 0.00995 32 14 H 1S 0.00636 0.15445 -0.04174 -0.01881 -0.01284 33 15 H 1S 0.09595 -0.11247 -0.01441 0.01123 0.00477 34 16 H 1S -0.10768 -0.00003 0.00470 0.03263 0.01083 21 22 23 24 25 V V V V V Eigenvalues -- 0.17090 0.19320 0.20862 0.21403 0.21474 1 1 C 1S 0.00031 -0.08980 -0.00178 0.02391 0.12956 2 1PX 0.02277 0.19867 0.00069 -0.15596 -0.00431 3 1PY 0.17802 -0.10713 -0.07186 -0.12118 0.42138 4 1PZ 0.02201 0.24016 0.07184 -0.12252 -0.07207 5 2 C 1S 0.00034 0.00874 0.02891 0.08326 0.04132 6 1PX 0.00135 -0.02829 0.27492 0.14175 0.14993 7 1PY 0.00657 0.02155 -0.18270 0.40555 0.21257 8 1PZ 0.00894 -0.00582 0.21859 0.02077 0.05960 9 3 C 1S -0.00058 0.01697 0.02442 -0.03521 -0.02384 10 1PX 0.01264 -0.02590 0.33118 0.19520 0.17329 11 1PY 0.00099 0.03793 -0.15735 0.42047 0.22154 12 1PZ -0.00266 -0.02420 0.24879 -0.01911 0.03306 13 4 C 1S -0.00028 -0.10596 -0.02078 -0.08312 0.02424 14 1PX 0.13850 0.23331 0.02775 0.28332 -0.16247 15 1PY 0.15582 -0.09242 0.07191 0.18512 -0.34829 16 1PZ -0.00900 0.29023 0.02813 0.11932 0.06815 17 5 C 1S -0.22113 0.03334 0.02985 0.26141 -0.12242 18 1PX 0.24627 0.28609 0.02174 0.18398 -0.06504 19 1PY 0.52517 -0.08615 -0.02472 0.02048 -0.02857 20 1PZ 0.01911 0.27321 0.03170 0.12376 -0.05370 21 6 C 1S 0.23362 -0.00513 0.00178 -0.01534 -0.26374 22 1PX 0.23038 0.24538 0.03848 -0.08643 -0.08500 23 1PY 0.52704 -0.14027 -0.04711 -0.01232 0.22309 24 1PZ -0.00128 0.25675 0.05012 -0.05055 -0.13462 25 7 H 1S 0.23801 0.07583 -0.07009 -0.20337 0.26453 26 8 H 1S 0.00300 0.03774 -0.40488 0.16836 0.03993 27 9 H 1S -0.01318 0.01967 -0.40508 -0.21203 -0.18407 28 10 H 1S 0.09200 -0.27883 0.03494 -0.00814 -0.21954 29 11 H 1S -0.07669 0.34786 0.01464 -0.06472 0.04765 30 12 H 1S 0.07523 0.36065 0.04898 -0.07790 0.07951 31 13 H 1S -0.25838 0.09644 -0.07971 -0.18833 0.34879 32 14 H 1S 0.00197 -0.06383 0.40673 -0.21455 -0.06109 33 15 H 1S 0.00785 -0.03201 0.32934 0.16153 0.16940 34 16 H 1S -0.09309 -0.24264 -0.04230 0.20095 -0.09938 26 27 28 29 30 V V V V V Eigenvalues -- 0.21825 0.21983 0.22620 0.23193 0.23685 1 1 C 1S 0.12788 0.15976 0.33422 -0.32285 0.10586 2 1PX -0.22101 0.02101 0.06562 0.07546 -0.25210 3 1PY 0.13242 0.18985 0.07107 0.36066 -0.09731 4 1PZ -0.28082 -0.02035 0.07775 -0.05540 -0.23166 5 2 C 1S -0.07328 -0.03260 -0.00543 0.14330 0.06191 6 1PX -0.07131 -0.03934 0.00092 0.00815 0.06092 7 1PY -0.29537 -0.05441 -0.00027 0.03215 0.10621 8 1PZ -0.01101 -0.01300 0.02019 -0.02464 -0.00434 9 3 C 1S 0.07601 0.01857 -0.01943 -0.14877 -0.22313 10 1PX -0.14127 -0.05201 -0.04301 0.02176 -0.03001 11 1PY -0.26402 -0.05870 -0.02367 0.02747 0.01352 12 1PZ 0.01006 -0.01669 -0.01501 0.02883 0.00775 13 4 C 1S -0.12526 -0.24443 0.50487 0.05456 0.03279 14 1PX 0.23568 0.09350 0.10739 0.09574 -0.13391 15 1PY -0.07521 0.15731 0.13615 0.26561 0.08994 16 1PZ 0.30167 -0.04756 0.10673 -0.04743 -0.16777 17 5 C 1S 0.16942 0.40716 -0.01582 0.04454 -0.31363 18 1PX 0.26088 -0.04384 -0.15740 0.01228 -0.00507 19 1PY 0.02536 0.01995 -0.12159 -0.26430 -0.17508 20 1PZ 0.18317 -0.07145 -0.09736 0.13205 0.09796 21 6 C 1S -0.13883 -0.43250 -0.17086 -0.10146 -0.25710 22 1PX -0.18239 0.07572 -0.08113 -0.12529 0.18607 23 1PY 0.20408 -0.01603 0.04215 -0.17676 0.22854 24 1PZ -0.20751 0.09551 -0.08162 -0.05618 0.10606 25 7 H 1S -0.08339 0.04882 -0.14411 0.53016 -0.24740 26 8 H 1S -0.13283 0.01374 0.00836 -0.08130 -0.00111 27 9 H 1S 0.10657 0.03923 0.07194 0.07111 0.16625 28 10 H 1S -0.25858 0.28435 -0.36255 0.08164 0.14957 29 11 H 1S 0.05734 -0.38894 -0.02319 0.19644 0.34970 30 12 H 1S -0.11591 0.43359 0.02816 -0.06885 0.36078 31 13 H 1S 0.07898 0.00732 -0.47369 -0.28264 -0.06478 32 14 H 1S 0.10221 0.00787 -0.00104 0.11236 0.13245 33 15 H 1S -0.08111 -0.03770 0.00614 -0.10531 0.00818 34 16 H 1S 0.25717 -0.16857 -0.31045 0.17147 0.22084 31 32 33 34 V V V V Eigenvalues -- 0.23795 0.24437 0.24602 0.24780 1 1 C 1S -0.00726 0.05688 0.16623 -0.33376 2 1PX -0.03452 0.04969 0.08397 -0.09185 3 1PY 0.07937 0.00156 0.07108 -0.02563 4 1PZ -0.02987 0.05844 0.14273 -0.06529 5 2 C 1S -0.45350 -0.21128 -0.19982 -0.32207 6 1PX -0.18113 -0.14404 0.29002 0.19075 7 1PY -0.09675 0.33345 0.01074 0.04398 8 1PZ -0.06647 -0.15643 0.19710 0.11951 9 3 C 1S 0.47992 -0.32652 -0.10361 -0.04534 10 1PX 0.07393 0.14263 -0.27611 -0.17697 11 1PY -0.18055 -0.25367 -0.00270 -0.10765 12 1PZ 0.02521 0.20488 -0.15425 -0.07121 13 4 C 1S 0.02814 -0.08784 -0.19444 0.18334 14 1PX -0.01909 0.02034 0.01408 0.01830 15 1PY 0.13048 -0.02355 0.09915 -0.07844 16 1PZ -0.12279 0.07529 -0.09281 0.10482 17 5 C 1S -0.11158 0.05098 -0.01282 0.06129 18 1PX 0.01241 0.03975 0.11833 -0.12348 19 1PY -0.15899 0.03249 -0.08955 0.10278 20 1PZ 0.08987 0.03682 0.16101 -0.16296 21 6 C 1S -0.09052 0.05003 0.03704 -0.00677 22 1PX -0.01830 -0.07126 -0.16956 0.14902 23 1PY 0.02400 -0.01247 0.01124 -0.07912 24 1PZ -0.02156 -0.05487 -0.15340 0.18657 25 7 H 1S 0.04183 -0.01652 -0.02797 0.13483 26 8 H 1S 0.34473 0.46448 -0.04510 0.10385 27 9 H 1S -0.36362 0.06411 0.31395 0.19625 28 10 H 1S 0.12001 -0.00037 0.24085 -0.24875 29 11 H 1S 0.21480 -0.02618 0.17214 -0.20984 30 12 H 1S 0.03418 -0.10218 -0.20184 0.16675 31 13 H 1S -0.09848 0.03848 0.03880 -0.05166 32 14 H 1S -0.18869 0.52957 -0.09737 -0.00183 33 15 H 1S 0.14446 0.02241 0.44150 0.43247 34 16 H 1S 0.02843 -0.10571 -0.26852 0.32779 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12136 2 1PX 0.01669 1.05231 3 1PY -0.04395 0.04033 1.07373 4 1PZ 0.04020 0.04555 0.03052 1.07409 5 2 C 1S -0.02645 0.01912 0.00663 -0.00949 1.12500 6 1PX -0.01891 -0.12875 0.00224 0.06519 -0.02643 7 1PY 0.01467 0.02143 0.00727 -0.00922 -0.06495 8 1PZ 0.03807 0.13715 -0.01650 -0.09576 -0.02531 9 3 C 1S -0.00437 0.01105 -0.00777 -0.02432 0.31715 10 1PX 0.02415 0.01612 0.00664 0.03330 -0.20679 11 1PY -0.00791 0.02246 -0.00631 -0.03725 -0.46707 12 1PZ -0.03887 -0.05366 -0.00667 -0.02539 0.01079 13 4 C 1S -0.02331 -0.02996 -0.00729 0.01425 -0.00423 14 1PX -0.00949 -0.13852 0.02756 0.11181 0.01174 15 1PY 0.02251 0.10032 -0.01551 -0.07988 -0.00094 16 1PZ 0.00710 0.12157 -0.02079 -0.13704 -0.01911 17 5 C 1S -0.00377 -0.00948 -0.01537 -0.00645 -0.00517 18 1PX 0.00516 0.00323 0.02234 0.01900 -0.00860 19 1PY 0.01003 -0.01047 0.02404 -0.00991 0.00767 20 1PZ -0.01442 0.01210 -0.00902 -0.02135 0.00924 21 6 C 1S 0.31948 -0.19202 0.39654 -0.25305 -0.01352 22 1PX 0.21306 0.39874 0.12163 -0.50035 -0.05017 23 1PY -0.38339 0.08451 -0.27064 0.40723 0.02356 24 1PZ 0.25748 -0.56449 0.39983 0.29463 0.04777 25 7 H 1S 0.55340 -0.29526 -0.75211 -0.09385 -0.01084 26 8 H 1S -0.00534 0.00331 -0.00384 -0.01694 0.55428 27 9 H 1S 0.00067 0.00737 0.00192 -0.00018 -0.00300 28 10 H 1S 0.00464 0.00426 0.01468 0.00841 -0.00004 29 11 H 1S 0.03935 -0.03060 0.04501 -0.01459 0.00172 30 12 H 1S -0.01161 0.01256 -0.01186 0.02052 0.00011 31 13 H 1S 0.00930 0.01056 0.00141 -0.00059 0.00918 32 14 H 1S 0.00410 0.02272 -0.00276 -0.01874 -0.00520 33 15 H 1S 0.04513 0.07940 -0.02102 -0.10422 0.54959 34 16 H 1S 0.55148 0.53951 0.11389 0.58796 0.01344 6 7 8 9 10 6 1PX 1.06523 7 1PY -0.01256 1.03778 8 1PZ 0.07842 -0.01764 1.07738 9 3 C 1S 0.16092 0.48147 0.06939 1.12204 10 1PX 0.24235 -0.33083 -0.36017 0.02760 1.06089 11 1PY -0.36659 -0.47685 0.14639 0.06259 -0.00828 12 1PZ -0.38598 0.09637 0.66714 -0.00909 0.06016 13 4 C 1S 0.02370 -0.01155 -0.04140 -0.01705 -0.04280 14 1PX -0.01175 -0.01632 -0.02050 0.03725 -0.09967 15 1PY 0.00476 0.01664 0.02968 -0.04668 0.10060 16 1PZ 0.05029 -0.00107 -0.04088 -0.02646 0.07333 17 5 C 1S 0.00415 -0.00018 -0.00100 -0.01158 0.00685 18 1PX 0.06878 -0.01477 -0.09818 -0.05787 0.03349 19 1PY -0.04084 0.00606 0.05275 0.02373 -0.00770 20 1PZ -0.07934 0.01782 0.10809 0.05368 -0.02502 21 6 C 1S 0.01472 0.00455 0.01202 -0.00429 0.00515 22 1PX 0.05818 0.02680 0.03403 -0.01213 0.04817 23 1PY -0.03077 -0.00752 -0.01920 0.00104 -0.01565 24 1PZ -0.05315 -0.02260 -0.03312 0.01051 -0.05090 25 7 H 1S 0.01427 0.00122 0.00506 0.00685 -0.00830 26 8 H 1S 0.38014 -0.62100 0.36624 -0.00539 0.00673 27 9 H 1S -0.00060 -0.01690 -0.03125 0.55427 0.71528 28 10 H 1S 0.03236 -0.00577 -0.04367 0.01736 -0.03040 29 11 H 1S 0.00145 -0.00024 -0.00582 0.00096 -0.00855 30 12 H 1S -0.00731 0.00369 0.00635 0.00125 0.00159 31 13 H 1S 0.00576 0.01082 -0.00145 -0.01615 0.00906 32 14 H 1S 0.01213 -0.01507 -0.00055 0.54479 -0.31876 33 15 H 1S -0.65524 -0.16179 -0.42703 -0.00424 0.01150 34 16 H 1S -0.02974 0.00980 0.07157 0.00029 0.01767 11 12 13 14 15 11 1PY 1.03864 12 1PZ -0.04167 1.09085 13 4 C 1S 0.01573 0.05197 1.12236 14 1PX 0.08265 0.12316 0.04050 0.99480 15 1PY -0.06724 -0.08351 0.01665 0.02953 1.08894 16 1PZ -0.05155 -0.08780 0.04257 0.02665 -0.06299 17 5 C 1S -0.01179 0.00986 0.31525 -0.42235 -0.11629 18 1PX -0.06966 0.03714 0.44057 -0.04599 -0.33902 19 1PY 0.02812 -0.01279 0.08395 -0.30479 0.19967 20 1PZ 0.05997 -0.03690 0.24242 -0.68624 0.14416 21 6 C 1S -0.00340 -0.00520 -0.00315 0.00545 0.01547 22 1PX -0.03779 -0.07463 -0.00316 0.01623 -0.00994 23 1PY 0.01082 0.02621 -0.00918 0.02400 0.01690 24 1PZ 0.03726 0.07632 -0.01445 0.00469 0.00183 25 7 H 1S -0.00624 0.00786 0.00897 0.00565 -0.00805 26 8 H 1S 0.01627 -0.01933 0.00198 0.00792 -0.01137 27 9 H 1S 0.14541 0.36142 -0.00456 0.00215 0.00073 28 10 H 1S 0.01094 0.06213 0.55112 0.23139 -0.46332 29 11 H 1S 0.00229 0.00843 -0.01107 0.01468 -0.00083 30 12 H 1S -0.00162 -0.00512 0.03925 -0.05129 -0.00925 31 13 H 1S -0.01520 0.01750 0.55171 0.34769 0.73394 32 14 H 1S 0.58372 -0.44003 0.05094 0.08472 -0.03603 33 15 H 1S 0.00872 0.01069 0.00208 0.00869 -0.00716 34 16 H 1S -0.01566 -0.03210 0.00285 -0.00972 -0.01051 16 17 18 19 20 16 1PZ 1.05482 17 5 C 1S -0.25887 1.10068 18 1PX -0.63282 -0.03970 1.01044 19 1PY 0.08518 0.04015 -0.03485 1.01735 20 1PZ 0.24564 -0.03881 -0.01477 -0.02225 1.06067 21 6 C 1S -0.00717 0.26749 -0.19412 -0.43641 0.02486 22 1PX 0.00864 0.19107 0.06515 -0.31616 -0.10936 23 1PY -0.00459 0.43772 -0.33116 -0.52467 0.07198 24 1PZ -0.00740 0.03483 -0.13375 0.01995 0.22176 25 7 H 1S -0.00131 0.05176 -0.03366 -0.06852 0.01115 26 8 H 1S -0.00661 0.00189 -0.00766 -0.00046 0.00690 27 9 H 1S -0.01161 0.01062 0.01160 0.00117 0.00514 28 10 H 1S 0.61784 0.00437 -0.01935 0.00120 -0.00742 29 11 H 1S 0.01978 0.56662 -0.29441 0.51997 -0.53594 30 12 H 1S -0.01988 -0.02184 0.01210 0.02016 -0.00817 31 13 H 1S -0.06721 -0.01430 -0.01550 0.00459 -0.00110 32 14 H 1S -0.11328 0.01365 -0.01600 0.01955 0.02944 33 15 H 1S -0.00869 0.00373 0.00216 -0.00387 -0.00102 34 16 H 1S 0.00754 -0.01985 0.02248 0.01776 -0.01429 21 22 23 24 25 21 6 C 1S 1.10087 22 1PX -0.05351 1.02493 23 1PY 0.00201 0.00496 0.96908 24 1PZ -0.04120 0.02990 0.01571 1.02762 25 7 H 1S -0.01428 -0.01150 0.00514 -0.00311 0.85552 26 8 H 1S 0.00743 0.00135 -0.00406 0.00608 0.00389 27 9 H 1S 0.00060 -0.00392 0.00519 0.00492 -0.00400 28 10 H 1S -0.01891 0.00369 -0.02864 -0.01615 -0.00260 29 11 H 1S -0.02048 -0.00448 -0.02020 -0.01040 -0.01275 30 12 H 1S 0.56550 -0.59535 -0.11624 -0.52776 -0.02161 31 13 H 1S 0.05132 0.03044 0.06921 0.00986 0.00523 32 14 H 1S 0.00295 0.00018 0.00061 0.00147 0.00031 33 15 H 1S 0.01653 0.00510 -0.00988 0.00607 0.02782 34 16 H 1S 0.00399 -0.01100 0.01350 -0.00859 -0.00156 26 27 28 29 30 26 8 H 1S 0.86363 27 9 H 1S -0.02523 0.86115 28 10 H 1S 0.00456 0.01158 0.83772 29 11 H 1S -0.00032 -0.00277 0.08460 0.85886 30 12 H 1S -0.00290 0.00043 0.00773 -0.01290 0.86375 31 13 H 1S -0.00559 0.00420 -0.00550 -0.02149 -0.01335 32 14 H 1S 0.08564 -0.00895 -0.01703 0.01094 0.00302 33 15 H 1S -0.00777 0.08584 0.00188 0.00396 0.01011 34 16 H 1S 0.01679 0.00240 0.04327 0.00743 0.08611 31 32 33 34 31 13 H 1S 0.86030 32 14 H 1S 0.03221 0.82450 33 15 H 1S 0.00296 -0.02565 0.82559 34 16 H 1S -0.00125 0.00377 -0.00273 0.83714 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12136 2 1PX 0.00000 1.05231 3 1PY 0.00000 0.00000 1.07373 4 1PZ 0.00000 0.00000 0.00000 1.07409 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12500 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06523 7 1PY 0.00000 1.03778 8 1PZ 0.00000 0.00000 1.07738 9 3 C 1S 0.00000 0.00000 0.00000 1.12204 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06089 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.03864 12 1PZ 0.00000 1.09085 13 4 C 1S 0.00000 0.00000 1.12236 14 1PX 0.00000 0.00000 0.00000 0.99480 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08894 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.05482 17 5 C 1S 0.00000 1.10068 18 1PX 0.00000 0.00000 1.01044 19 1PY 0.00000 0.00000 0.00000 1.01735 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06067 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10087 22 1PX 0.00000 1.02493 23 1PY 0.00000 0.00000 0.96908 24 1PZ 0.00000 0.00000 0.00000 1.02762 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.85552 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86363 27 9 H 1S 0.00000 0.86115 28 10 H 1S 0.00000 0.00000 0.83772 29 11 H 1S 0.00000 0.00000 0.00000 0.85886 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86375 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86030 32 14 H 1S 0.00000 0.82450 33 15 H 1S 0.00000 0.00000 0.82559 34 16 H 1S 0.00000 0.00000 0.00000 0.83714 Gross orbital populations: 1 1 1 C 1S 1.12136 2 1PX 1.05231 3 1PY 1.07373 4 1PZ 1.07409 5 2 C 1S 1.12500 6 1PX 1.06523 7 1PY 1.03778 8 1PZ 1.07738 9 3 C 1S 1.12204 10 1PX 1.06089 11 1PY 1.03864 12 1PZ 1.09085 13 4 C 1S 1.12236 14 1PX 0.99480 15 1PY 1.08894 16 1PZ 1.05482 17 5 C 1S 1.10068 18 1PX 1.01044 19 1PY 1.01735 20 1PZ 1.06067 21 6 C 1S 1.10087 22 1PX 1.02493 23 1PY 0.96908 24 1PZ 1.02762 25 7 H 1S 0.85552 26 8 H 1S 0.86363 27 9 H 1S 0.86115 28 10 H 1S 0.83772 29 11 H 1S 0.85886 30 12 H 1S 0.86375 31 13 H 1S 0.86030 32 14 H 1S 0.82450 33 15 H 1S 0.82559 34 16 H 1S 0.83714 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.321495 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.305387 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.312424 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.260917 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.189144 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.122496 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.855515 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.863628 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861148 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.837717 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.858855 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.863748 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.860296 0.000000 0.000000 0.000000 14 H 0.000000 0.824505 0.000000 0.000000 15 H 0.000000 0.000000 0.825585 0.000000 16 H 0.000000 0.000000 0.000000 0.837139 Mulliken charges: 1 1 C -0.321495 2 C -0.305387 3 C -0.312424 4 C -0.260917 5 C -0.189144 6 C -0.122496 7 H 0.144485 8 H 0.136372 9 H 0.138852 10 H 0.162283 11 H 0.141145 12 H 0.136252 13 H 0.139704 14 H 0.175495 15 H 0.174415 16 H 0.162861 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014150 2 C 0.005400 3 C 0.001923 4 C 0.041070 5 C -0.047999 6 C 0.013756 APT charges: 1 1 C -0.321495 2 C -0.305387 3 C -0.312424 4 C -0.260917 5 C -0.189144 6 C -0.122496 7 H 0.144485 8 H 0.136372 9 H 0.138852 10 H 0.162283 11 H 0.141145 12 H 0.136252 13 H 0.139704 14 H 0.175495 15 H 0.174415 16 H 0.162861 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.014150 2 C 0.005400 3 C 0.001923 4 C 0.041070 5 C -0.047999 6 C 0.013756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3374 Y= 0.0354 Z= 0.0636 Tot= 0.3451 N-N= 1.442503688462D+02 E-N=-2.462364466376D+02 KE=-2.104704332832D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.081130 -1.096755 2 O -0.960710 -0.970112 3 O -0.950117 -0.960298 4 O -0.805058 -0.812630 5 O -0.755860 -0.775063 6 O -0.660008 -0.679251 7 O -0.622310 -0.610403 8 O -0.593088 -0.597532 9 O -0.551921 -0.505190 10 O -0.526501 -0.503962 11 O -0.512017 -0.500252 12 O -0.463287 -0.484708 13 O -0.443774 -0.457748 14 O -0.442914 -0.452908 15 O -0.426068 -0.417302 16 O -0.349752 -0.360981 17 O -0.319567 -0.338428 18 V 0.013863 -0.261774 19 V 0.040085 -0.249468 20 V 0.085690 -0.220184 21 V 0.170904 -0.181933 22 V 0.193200 -0.205306 23 V 0.208624 -0.237413 24 V 0.214031 -0.173980 25 V 0.214737 -0.185150 26 V 0.218252 -0.158995 27 V 0.219830 -0.245618 28 V 0.226197 -0.238734 29 V 0.231926 -0.208092 30 V 0.236854 -0.204892 31 V 0.237951 -0.222813 32 V 0.244373 -0.213615 33 V 0.246022 -0.206140 34 V 0.247798 -0.216503 Total kinetic energy from orbitals=-2.104704332832D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 41.824 5.597 53.410 12.858 -5.185 20.475 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 0.027060343 0.017368749 -0.020289641 2 6 -0.030683818 -0.012802270 0.011360459 3 6 -0.027525945 -0.038102246 -0.002261730 4 6 0.027643622 0.043818901 -0.004025842 5 6 0.012861782 0.000694400 -0.001813311 6 6 0.010836478 0.008419389 0.006111971 7 1 0.001295728 0.000323916 -0.001529258 8 1 0.000086585 0.002306056 -0.001386538 9 1 0.003210388 0.005549831 -0.003267907 10 1 0.001448981 0.006562500 -0.003122994 11 1 0.000226828 0.000227650 -0.000396513 12 1 0.000165798 0.000378578 -0.000017920 13 1 0.000110072 0.002030074 0.000761356 14 1 -0.016481997 -0.020502284 0.015159110 15 1 -0.013026430 -0.022817730 0.010299316 16 1 0.002771583 0.006544486 -0.005580559 ------------------------------------------------------------------- Cartesian Forces: Max 0.043818901 RMS 0.014370877 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063939093 RMS 0.013423737 Search for a saddle point. Step number 1 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00195 0.00699 0.01462 0.01742 0.01820 Eigenvalues --- 0.02063 0.02116 0.02239 0.02691 0.02825 Eigenvalues --- 0.03160 0.03406 0.03457 0.04420 0.06415 Eigenvalues --- 0.06463 0.06531 0.07209 0.08224 0.08944 Eigenvalues --- 0.09159 0.09910 0.10773 0.11429 0.12036 Eigenvalues --- 0.12628 0.14429 0.17414 0.25221 0.25414 Eigenvalues --- 0.26271 0.26314 0.26739 0.27508 0.27713 Eigenvalues --- 0.28004 0.28041 0.28445 0.40812 0.67105 Eigenvalues --- 0.69239 0.75745 Eigenvectors required to have negative eigenvalues: A25 A26 D18 A6 A17 1 0.35848 0.34728 0.30988 -0.27195 -0.25437 D5 D16 D19 D4 A4 1 -0.23702 -0.23187 0.21862 0.20847 0.20378 RFO step: Lambda0=1.931284486D-02 Lambda=-5.88310235D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.323 Iteration 1 RMS(Cart)= 0.04644855 RMS(Int)= 0.00211329 Iteration 2 RMS(Cart)= 0.00257961 RMS(Int)= 0.00089025 Iteration 3 RMS(Cart)= 0.00000632 RMS(Int)= 0.00089024 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00089024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.53884 0.01423 0.00000 0.00738 0.00713 2.54596 R2 2.04161 0.00124 0.00000 0.00017 0.00017 2.04177 R3 3.44769 0.05775 0.00000 0.13996 0.14018 3.58787 R4 2.04426 0.00322 0.00000 0.00203 0.00203 2.04629 R5 2.53843 -0.00245 0.00000 0.00320 0.00399 2.54242 R6 2.04099 0.00044 0.00000 0.00370 0.00370 2.04469 R7 2.04252 0.02031 0.00000 -0.00733 -0.00669 2.03583 R8 2.04862 -0.00129 0.00000 0.00421 0.00421 2.05282 R9 2.04915 0.02084 0.00000 -0.01312 -0.01285 2.03631 R10 2.54882 0.01151 0.00000 0.00750 0.00689 2.55570 R11 2.05110 0.00334 0.00000 0.00111 0.00111 2.05221 R12 2.04623 0.00157 0.00000 0.00052 0.00052 2.04675 R13 3.35987 0.06394 0.00000 0.16752 0.16744 3.52732 R14 2.74986 0.00275 0.00000 -0.01049 -0.01129 2.73856 R15 2.06111 -0.00024 0.00000 0.00003 0.00003 2.06114 R16 2.06337 -0.00005 0.00000 0.00038 0.00038 2.06375 A1 2.14020 -0.00140 0.00000 -0.00266 -0.00287 2.13733 A2 1.51120 0.00455 0.00000 0.02906 0.03030 1.54149 A3 2.16408 0.00133 0.00000 -0.00963 -0.01160 2.15248 A4 1.65949 -0.00023 0.00000 -0.08250 -0.08292 1.57657 A5 1.97344 -0.00064 0.00000 0.00734 0.00832 1.98176 A6 1.64787 0.00177 0.00000 0.09387 0.09400 1.74187 A7 2.14958 0.00282 0.00000 -0.01778 -0.01833 2.13125 A8 2.14519 -0.00566 0.00000 0.02997 0.03090 2.17608 A9 1.98569 0.00358 0.00000 -0.01222 -0.01265 1.97304 A10 2.13676 0.00361 0.00000 -0.02070 -0.02104 2.11573 A11 2.13271 -0.00167 0.00000 0.03667 0.03693 2.16964 A12 1.98729 0.00128 0.00000 -0.01775 -0.01786 1.96942 A13 2.14737 -0.00112 0.00000 -0.01006 -0.01126 2.13612 A14 2.13083 0.00066 0.00000 -0.00587 -0.00622 2.12460 A15 1.58868 0.00108 0.00000 0.00543 0.00490 1.59358 A16 1.97861 -0.00061 0.00000 0.00118 0.00065 1.97927 A17 1.82768 -0.00073 0.00000 0.07172 0.07233 1.90001 A18 1.51121 0.00424 0.00000 -0.01741 -0.01748 1.49373 A19 2.13758 0.00423 0.00000 -0.00189 -0.00355 2.13403 A20 2.11227 -0.00154 0.00000 -0.00437 -0.00387 2.10840 A21 2.02490 -0.00305 0.00000 0.00197 0.00257 2.02747 A22 2.14435 0.00611 0.00000 0.00160 0.00035 2.14469 A23 2.11139 -0.00304 0.00000 -0.00667 -0.00625 2.10514 A24 2.02200 -0.00338 0.00000 0.00184 0.00221 2.02421 A25 1.61861 0.03865 0.00000 -0.08569 -0.08321 1.53540 A26 1.76376 0.03344 0.00000 -0.09020 -0.08822 1.67554 D1 -3.00935 0.00035 0.00000 0.03421 0.03377 -2.97558 D2 0.01555 -0.00327 0.00000 -0.00023 -0.00032 0.01523 D3 -1.37134 0.00301 0.00000 -0.04518 -0.04524 -1.41659 D4 1.65356 -0.00062 0.00000 -0.07962 -0.07934 1.57422 D5 0.25227 0.00817 0.00000 0.08783 0.08757 0.33984 D6 -3.00601 0.00454 0.00000 0.05339 0.05347 -2.95254 D7 2.00740 0.00184 0.00000 -0.05997 -0.05816 1.94924 D8 -2.13821 0.00074 0.00000 -0.05951 -0.05832 -2.19653 D9 -0.15434 0.00030 0.00000 -0.04996 -0.05287 -0.20721 D10 0.09187 -0.00185 0.00000 -0.00598 -0.00608 0.08579 D11 2.97341 0.01389 0.00000 -0.01707 -0.01824 2.95517 D12 -2.96552 -0.01344 0.00000 -0.00493 -0.00409 -2.96961 D13 -0.08398 0.00230 0.00000 -0.01602 -0.01625 -0.10023 D14 -1.64200 0.01928 0.00000 0.00681 0.00453 -1.63747 D15 1.57660 0.00867 0.00000 0.00825 0.00685 1.58345 D16 1.60803 -0.01863 0.00000 0.06164 0.06355 1.67158 D17 -1.77318 -0.00375 0.00000 0.05016 0.05102 -1.72216 D18 -0.35624 -0.00752 0.00000 -0.10590 -0.10545 -0.46168 D19 2.93015 -0.00416 0.00000 -0.06945 -0.06909 2.86106 D20 3.04643 -0.00225 0.00000 -0.03436 -0.03434 3.01209 D21 0.04963 0.00112 0.00000 0.00210 0.00201 0.05165 D22 1.53475 -0.00793 0.00000 -0.01733 -0.01693 1.51782 D23 -1.46205 -0.00456 0.00000 0.01913 0.01943 -1.44262 D24 -2.01788 0.00196 0.00000 0.02616 0.02597 -1.99191 D25 0.15753 0.00099 0.00000 0.03194 0.03277 0.19030 D26 2.13453 0.00142 0.00000 0.03207 0.03222 2.16674 D27 -0.00444 -0.00207 0.00000 0.02368 0.02404 0.01960 D28 -3.03488 0.00140 0.00000 0.05702 0.05720 -2.97768 D29 2.99912 -0.00520 0.00000 -0.01155 -0.01121 2.98791 D30 -0.03132 -0.00173 0.00000 0.02179 0.02195 -0.00938 Item Value Threshold Converged? Maximum Force 0.063939 0.000450 NO RMS Force 0.013424 0.000300 NO Maximum Displacement 0.194409 0.001800 NO RMS Displacement 0.046731 0.001200 NO Predicted change in Energy=-1.062761D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.827623 -1.069692 -1.028491 2 6 0 -1.146219 -1.820310 -0.171987 3 6 0 -1.601116 -1.005159 0.796862 4 6 0 -0.259065 0.615643 1.070355 5 6 0 0.942581 0.004483 1.177907 6 6 0 1.475197 -0.844699 0.131316 7 1 0 1.152915 -1.815863 -1.738989 8 1 0 -1.729539 -2.045623 -1.054996 9 1 0 -2.609380 -0.602013 0.766211 10 1 0 -0.699545 0.867966 0.110320 11 1 0 1.480868 -0.006175 2.126475 12 1 0 2.373384 -1.411396 0.385823 13 1 0 -0.702206 1.151056 1.901047 14 1 0 -1.131301 -0.884039 1.759023 15 1 0 -0.220907 -2.370131 -0.126158 16 1 0 0.041120 -0.427658 -1.405010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.278832 0.000000 3 C 3.038890 1.345389 0.000000 4 C 2.902826 2.874773 2.122003 0.000000 5 C 2.456676 3.084666 2.763144 1.352419 0.000000 6 C 1.347267 2.813473 3.151571 2.453987 1.449186 7 H 1.080460 2.782361 3.830467 3.974711 3.444733 8 H 2.737192 1.082003 2.128012 3.709682 4.040917 9 H 3.905466 2.122570 1.086306 2.664426 3.626810 10 H 2.717287 2.739715 2.189239 1.085982 2.140543 11 H 3.392876 3.933904 3.502066 2.128242 1.090710 12 H 2.122834 3.586917 4.016296 3.392235 2.163171 13 H 3.981745 3.650155 2.583897 1.083094 2.131405 14 H 3.412050 2.146072 1.077567 1.866576 2.329840 15 H 1.898621 1.077314 2.149440 3.216822 2.948403 16 H 1.082849 2.206717 2.806900 2.702965 2.769628 6 7 8 9 10 6 C 0.000000 7 H 2.131917 0.000000 8 H 3.622138 2.971393 0.000000 9 H 4.140743 4.680206 2.484939 0.000000 10 H 2.768242 3.748932 3.302703 2.497699 0.000000 11 H 2.164212 4.280694 4.958610 4.351490 3.095675 12 H 1.092090 2.483539 4.394562 5.062384 3.835921 13 H 3.443264 5.049154 4.473517 2.828147 1.812968 14 H 3.073240 4.280424 3.102558 1.802757 2.444209 15 H 2.295649 2.189937 1.801114 3.102799 3.281811 16 H 2.142615 1.809626 2.423954 3.430707 2.126840 11 12 13 14 15 11 H 0.000000 12 H 2.408548 0.000000 13 H 2.481091 4.280341 0.000000 14 H 2.780124 3.800869 2.084684 0.000000 15 H 3.682212 2.812765 4.091451 2.567332 0.000000 16 H 3.836914 3.100691 3.738300 3.404991 2.340368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.905602 -1.268279 0.473639 2 6 0 1.237331 -1.079924 -0.278316 3 6 0 1.656124 0.198279 -0.248592 4 6 0 0.113615 1.449623 0.498200 5 6 0 -0.961501 1.083060 -0.235826 6 6 0 -1.459270 -0.277852 -0.252745 7 1 0 -1.181543 -2.305066 0.345871 8 1 0 1.755972 -1.867581 0.252099 9 1 0 2.581274 0.476302 0.248260 10 1 0 0.409985 0.921547 1.399675 11 1 0 -1.392636 1.762076 -0.972512 12 1 0 -2.228183 -0.496768 -0.996727 13 1 0 0.550244 2.437306 0.414965 14 1 0 1.273211 0.977904 -0.886331 15 1 0 0.417989 -1.442775 -0.876331 16 1 0 -0.270497 -1.092387 1.332863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4424372 3.7412365 2.3385181 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0627306932 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999623 0.004146 0.002800 -0.027014 Ang= 3.15 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) = 0.133797174574 A.U. after 14 cycles NFock= 13 Conv=0.40D-08 -V/T= 1.0064 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023467974 0.017610755 -0.016616647 2 6 -0.024657064 -0.009271215 0.007774447 3 6 -0.025313913 -0.031080093 -0.002583397 4 6 0.025066375 0.040207135 -0.004773586 5 6 0.007848596 -0.000521033 -0.000569503 6 6 0.007977962 0.004778389 0.003779395 7 1 0.001034287 0.000561200 -0.001488312 8 1 0.000657663 0.002119616 -0.001257387 9 1 0.003191405 0.004883918 -0.002515227 10 1 -0.000868895 0.002155261 -0.001429184 11 1 0.000218469 0.000064641 -0.000188106 12 1 0.000282418 0.000437933 0.000084891 13 1 -0.000348308 0.001285614 0.000404473 14 1 -0.010125307 -0.017665237 0.012678859 15 1 -0.009495308 -0.018477362 0.010016012 16 1 0.001063645 0.002910477 -0.003316726 ------------------------------------------------------------------- Cartesian Forces: Max 0.040207135 RMS 0.012182245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050753033 RMS 0.010551752 Search for a saddle point. Step number 2 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00148 0.00706 0.01463 0.01741 0.01820 Eigenvalues --- 0.02067 0.02122 0.02238 0.02678 0.02809 Eigenvalues --- 0.03163 0.03398 0.03452 0.04411 0.06408 Eigenvalues --- 0.06443 0.06511 0.07200 0.08240 0.08941 Eigenvalues --- 0.09157 0.09896 0.10768 0.11418 0.12025 Eigenvalues --- 0.12609 0.14416 0.17320 0.25189 0.25392 Eigenvalues --- 0.26269 0.26311 0.26733 0.27487 0.27707 Eigenvalues --- 0.27999 0.28039 0.28440 0.40800 0.67070 Eigenvalues --- 0.69234 0.75688 Eigenvectors required to have negative eigenvalues: A25 A26 D18 A17 A6 1 -0.36419 -0.34053 -0.30403 0.27310 0.26586 D16 D5 D19 D4 A4 1 0.25381 0.24161 -0.21620 -0.18265 -0.18220 RFO step: Lambda0=1.808667661D-02 Lambda=-4.23171550D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.317 Iteration 1 RMS(Cart)= 0.04604142 RMS(Int)= 0.00205072 Iteration 2 RMS(Cart)= 0.00268890 RMS(Int)= 0.00083253 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00083252 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00083252 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54596 0.01016 0.00000 0.00685 0.00656 2.55253 R2 2.04177 0.00090 0.00000 0.00031 0.00031 2.04208 R3 3.58787 0.04578 0.00000 0.14331 0.14341 3.73128 R4 2.04629 0.00211 0.00000 0.00065 0.00065 2.04693 R5 2.54242 -0.00263 0.00000 0.00605 0.00683 2.54924 R6 2.04469 0.00023 0.00000 0.00311 0.00311 2.04780 R7 2.03583 0.01511 0.00000 -0.00895 -0.00835 2.02748 R8 2.05282 -0.00108 0.00000 0.00414 0.00414 2.05696 R9 2.03631 0.01591 0.00000 -0.01435 -0.01404 2.02227 R10 2.55570 0.00857 0.00000 0.00722 0.00667 2.56238 R11 2.05221 0.00212 0.00000 0.00022 0.00022 2.05243 R12 2.04675 0.00109 0.00000 0.00072 0.00072 2.04747 R13 3.52732 0.05075 0.00000 0.17045 0.17047 3.69779 R14 2.73856 0.00304 0.00000 -0.01158 -0.01237 2.72620 R15 2.06114 -0.00006 0.00000 0.00030 0.00030 2.06145 R16 2.06375 0.00002 0.00000 0.00033 0.00033 2.06408 A1 2.13733 -0.00108 0.00000 -0.00387 -0.00400 2.13333 A2 1.54149 0.00284 0.00000 0.02238 0.02309 1.56459 A3 2.15248 0.00121 0.00000 -0.00763 -0.00927 2.14321 A4 1.57657 0.00089 0.00000 -0.06968 -0.06998 1.50659 A5 1.98176 -0.00073 0.00000 0.00496 0.00570 1.98746 A6 1.74187 -0.00036 0.00000 0.08514 0.08504 1.82691 A7 2.13125 0.00262 0.00000 -0.01589 -0.01620 2.11505 A8 2.17608 -0.00477 0.00000 0.02596 0.02638 2.20246 A9 1.97304 0.00277 0.00000 -0.01045 -0.01065 1.96240 A10 2.11573 0.00340 0.00000 -0.01916 -0.01932 2.09641 A11 2.16964 -0.00175 0.00000 0.03128 0.03102 2.20066 A12 1.96942 0.00121 0.00000 -0.01583 -0.01571 1.95372 A13 2.13612 -0.00009 0.00000 -0.00793 -0.00900 2.12712 A14 2.12460 0.00050 0.00000 -0.00676 -0.00698 2.11762 A15 1.59358 0.00066 0.00000 -0.00001 -0.00029 1.59329 A16 1.97927 -0.00076 0.00000 -0.00160 -0.00190 1.97737 A17 1.90001 -0.00293 0.00000 0.07130 0.07172 1.97173 A18 1.49373 0.00356 0.00000 -0.02013 -0.02036 1.47337 A19 2.13403 0.00412 0.00000 -0.00348 -0.00521 2.12882 A20 2.10840 -0.00150 0.00000 -0.00417 -0.00358 2.10481 A21 2.02747 -0.00290 0.00000 0.00295 0.00366 2.03113 A22 2.14469 0.00505 0.00000 -0.00179 -0.00323 2.14146 A23 2.10514 -0.00236 0.00000 -0.00486 -0.00428 2.10086 A24 2.02421 -0.00296 0.00000 0.00305 0.00358 2.02779 A25 1.53540 0.02992 0.00000 -0.09592 -0.09328 1.44212 A26 1.67554 0.02559 0.00000 -0.09541 -0.09306 1.58248 D1 -2.97558 0.00025 0.00000 0.03192 0.03156 -2.94402 D2 0.01523 -0.00226 0.00000 0.00268 0.00263 0.01786 D3 -1.41659 0.00316 0.00000 -0.03632 -0.03649 -1.45307 D4 1.57422 0.00065 0.00000 -0.06555 -0.06542 1.50880 D5 0.33984 0.00472 0.00000 0.08003 0.07982 0.41966 D6 -2.95254 0.00222 0.00000 0.05079 0.05088 -2.90166 D7 1.94924 0.00197 0.00000 -0.04786 -0.04667 1.90257 D8 -2.19653 0.00083 0.00000 -0.04983 -0.04896 -2.24549 D9 -0.20721 0.00024 0.00000 -0.05106 -0.05336 -0.26057 D10 0.08579 -0.00180 0.00000 -0.00491 -0.00494 0.08085 D11 2.95517 0.01183 0.00000 -0.02496 -0.02604 2.92913 D12 -2.96961 -0.01135 0.00000 0.00148 0.00245 -2.96716 D13 -0.10023 0.00228 0.00000 -0.01857 -0.01864 -0.11887 D14 -1.63747 0.01519 0.00000 -0.01549 -0.01768 -1.65515 D15 1.58345 0.00637 0.00000 -0.00917 -0.01039 1.57305 D16 1.67158 -0.01575 0.00000 0.07233 0.07440 1.74598 D17 -1.72216 -0.00277 0.00000 0.05254 0.05355 -1.66861 D18 -0.46168 -0.00346 0.00000 -0.09138 -0.09097 -0.55265 D19 2.86106 -0.00125 0.00000 -0.05985 -0.05959 2.80147 D20 3.01209 -0.00203 0.00000 -0.03018 -0.03005 2.98204 D21 0.05165 0.00019 0.00000 0.00135 0.00133 0.05298 D22 1.51782 -0.00661 0.00000 -0.00666 -0.00620 1.51162 D23 -1.44262 -0.00439 0.00000 0.02487 0.02518 -1.41744 D24 -1.99191 0.00099 0.00000 0.02368 0.02366 -1.96825 D25 0.19030 0.00040 0.00000 0.03408 0.03496 0.22525 D26 2.16674 0.00061 0.00000 0.03004 0.03009 2.19684 D27 0.01960 -0.00165 0.00000 0.01543 0.01572 0.03532 D28 -2.97768 0.00074 0.00000 0.04402 0.04413 -2.93355 D29 2.98791 -0.00367 0.00000 -0.01539 -0.01508 2.97283 D30 -0.00938 -0.00128 0.00000 0.01320 0.01334 0.00396 Item Value Threshold Converged? Maximum Force 0.050753 0.000450 NO RMS Force 0.010552 0.000300 NO Maximum Displacement 0.181063 0.001800 NO RMS Displacement 0.046378 0.001200 NO Predicted change in Energy=-6.126391D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.807419 -1.063835 -1.027342 2 6 0 -1.125170 -1.846533 -0.160284 3 6 0 -1.562543 -1.028424 0.819106 4 6 0 -0.273843 0.620473 1.058220 5 6 0 0.940802 0.027172 1.164211 6 6 0 1.466080 -0.828352 0.128171 7 1 0 1.113277 -1.836717 -1.717888 8 1 0 -1.704525 -2.000834 -1.062968 9 1 0 -2.545977 -0.567443 0.747118 10 1 0 -0.683801 0.920457 0.098244 11 1 0 1.473254 0.018336 2.116270 12 1 0 2.350274 -1.414159 0.389081 13 1 0 -0.722297 1.139745 1.896768 14 1 0 -1.158400 -0.956035 1.807350 15 1 0 -0.249862 -2.465945 -0.124607 16 1 0 0.069720 -0.381513 -1.431743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.258164 0.000000 3 C 3.004554 1.349001 0.000000 4 C 2.890603 2.880213 2.106367 0.000000 5 C 2.451732 3.087604 2.738634 1.355951 0.000000 6 C 1.350739 2.799013 3.112873 2.447737 1.442642 7 H 1.080625 2.727063 3.774876 3.958366 3.436615 8 H 2.681249 1.083651 2.123192 3.662996 4.008851 9 H 3.826274 2.116162 1.088498 2.582735 3.561623 10 H 2.725453 2.813873 2.256095 1.086098 2.138592 11 H 3.390682 3.925843 3.463293 2.129410 1.090871 12 H 2.123531 3.545062 3.955231 3.387250 2.159831 13 H 3.968150 3.648510 2.562874 1.083474 2.130812 14 H 3.451310 2.160017 1.070139 1.956786 2.405612 15 H 1.974509 1.072897 2.163376 3.305394 3.048666 16 H 1.083191 2.278301 2.854663 2.705906 2.768535 6 7 8 9 10 6 C 0.000000 7 H 2.132886 0.000000 8 H 3.584169 2.897562 0.000000 9 H 4.067895 4.591018 2.457450 0.000000 10 H 2.771501 3.758967 3.305183 2.470341 0.000000 11 H 2.160896 4.274526 4.927766 4.286249 3.088549 12 H 1.092265 2.479524 4.346727 4.981806 3.839353 13 H 3.433706 5.029353 4.425838 2.749908 1.812252 14 H 3.118307 4.285256 3.102996 1.788984 2.582152 15 H 2.385386 2.189206 1.792454 3.104248 3.421357 16 H 2.140752 1.813424 2.430255 3.409381 2.145642 11 12 13 14 15 11 H 0.000000 12 H 2.409230 0.000000 13 H 2.475112 4.270391 0.000000 14 H 2.823195 3.812106 2.142539 0.000000 15 H 3.763285 2.851463 4.160547 2.614905 0.000000 16 H 3.836429 3.095592 3.744396 3.511421 2.481047 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.847328 -1.289663 0.479792 2 6 0 1.267236 -1.047898 -0.274840 3 6 0 1.622143 0.253499 -0.260280 4 6 0 0.066072 1.452763 0.499450 5 6 0 -0.998073 1.049794 -0.237988 6 6 0 -1.436612 -0.324421 -0.258821 7 1 0 -1.057409 -2.339036 0.330020 8 1 0 1.785237 -1.777622 0.336288 9 1 0 2.488646 0.576898 0.313665 10 1 0 0.326198 0.975218 1.439606 11 1 0 -1.434596 1.709235 -0.989377 12 1 0 -2.165784 -0.586020 -1.028832 13 1 0 0.477088 2.450033 0.397297 14 1 0 1.298558 1.002890 -0.952309 15 1 0 0.533750 -1.497405 -0.915970 16 1 0 -0.292315 -1.078637 1.385734 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4143861 3.7875743 2.3661231 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0645127071 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999837 0.003310 0.003204 -0.017447 Ang= 2.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.127413007329 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0061 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.019512765 0.016237388 -0.014764017 2 6 -0.019259467 -0.005641030 0.004074896 3 6 -0.023573750 -0.023317909 -0.003815128 4 6 0.020627366 0.036488505 -0.004858059 5 6 0.005899225 -0.002331344 0.000415401 6 6 0.006402043 0.002480507 0.003501366 7 1 0.000937950 0.000803565 -0.001600559 8 1 0.000896558 0.001757396 -0.001030236 9 1 0.002812644 0.003853534 -0.001787852 10 1 -0.002435094 -0.000786875 -0.000804588 11 1 0.000276516 0.000027431 -0.000104981 12 1 0.000376648 0.000513662 0.000124988 13 1 -0.000626678 0.000967939 0.000182450 14 1 -0.004886751 -0.015906209 0.012023498 15 1 -0.006473504 -0.015774449 0.010307527 16 1 -0.000486470 0.000627890 -0.001864706 ------------------------------------------------------------------- Cartesian Forces: Max 0.036488505 RMS 0.010350776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039807203 RMS 0.008251274 Search for a saddle point. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00258 0.00714 0.01465 0.01742 0.01820 Eigenvalues --- 0.02068 0.02135 0.02236 0.02624 0.02797 Eigenvalues --- 0.03221 0.03384 0.03444 0.04390 0.06345 Eigenvalues --- 0.06416 0.06486 0.07180 0.08247 0.08932 Eigenvalues --- 0.09157 0.09873 0.10759 0.11390 0.11990 Eigenvalues --- 0.12599 0.14393 0.17301 0.25122 0.25330 Eigenvalues --- 0.26264 0.26306 0.26722 0.27446 0.27700 Eigenvalues --- 0.27993 0.28037 0.28428 0.40761 0.66984 Eigenvalues --- 0.69218 0.75516 Eigenvectors required to have negative eigenvalues: A25 A26 D18 A17 D16 1 -0.37683 -0.34122 -0.29142 0.28347 0.27680 A6 D5 D19 R13 D6 1 0.25196 0.24229 -0.21744 0.18565 0.17380 RFO step: Lambda0=1.383602057D-02 Lambda=-2.99530754D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.336 Iteration 1 RMS(Cart)= 0.04400886 RMS(Int)= 0.00180813 Iteration 2 RMS(Cart)= 0.00261821 RMS(Int)= 0.00063220 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00063219 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00063219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.55253 0.00857 0.00000 0.00832 0.00812 2.56064 R2 2.04208 0.00071 0.00000 0.00058 0.00058 2.04266 R3 3.73128 0.03585 0.00000 0.15566 0.15564 3.88692 R4 2.04693 0.00142 0.00000 -0.00055 -0.00055 2.04639 R5 2.54924 -0.00201 0.00000 0.00842 0.00894 2.55819 R6 2.04780 0.00013 0.00000 0.00184 0.00184 2.04964 R7 2.02748 0.01179 0.00000 -0.00724 -0.00682 2.02066 R8 2.05696 -0.00079 0.00000 0.00295 0.00295 2.05991 R9 2.02227 0.01307 0.00000 -0.00967 -0.00947 2.01280 R10 2.56238 0.00803 0.00000 0.00932 0.00896 2.57134 R11 2.05243 0.00141 0.00000 -0.00044 -0.00044 2.05198 R12 2.04747 0.00086 0.00000 0.00101 0.00101 2.04848 R13 3.69779 0.03981 0.00000 0.18059 0.18068 3.87847 R14 2.72620 0.00291 0.00000 -0.01210 -0.01263 2.71357 R15 2.06145 0.00004 0.00000 0.00037 0.00037 2.06182 R16 2.06408 0.00006 0.00000 0.00008 0.00008 2.06417 A1 2.13333 -0.00097 0.00000 -0.00548 -0.00547 2.12787 A2 1.56459 0.00155 0.00000 0.00942 0.00955 1.57414 A3 2.14321 0.00150 0.00000 -0.00211 -0.00325 2.13996 A4 1.50659 0.00180 0.00000 -0.04338 -0.04353 1.46306 A5 1.98746 -0.00091 0.00000 -0.00006 0.00026 1.98772 A6 1.82691 -0.00187 0.00000 0.06873 0.06861 1.89552 A7 2.11505 0.00233 0.00000 -0.00982 -0.00971 2.10535 A8 2.20246 -0.00399 0.00000 0.01324 0.01276 2.21523 A9 1.96240 0.00217 0.00000 -0.00478 -0.00461 1.95779 A10 2.09641 0.00313 0.00000 -0.01284 -0.01271 2.08370 A11 2.20066 -0.00204 0.00000 0.01498 0.01392 2.21458 A12 1.95372 0.00135 0.00000 -0.00919 -0.00880 1.94491 A13 2.12712 0.00082 0.00000 -0.00440 -0.00534 2.12178 A14 2.11762 0.00038 0.00000 -0.00690 -0.00687 2.11075 A15 1.59329 0.00032 0.00000 -0.00489 -0.00492 1.58837 A16 1.97737 -0.00083 0.00000 -0.00433 -0.00445 1.97292 A17 1.97173 -0.00431 0.00000 0.06351 0.06370 2.03543 A18 1.47337 0.00310 0.00000 -0.01810 -0.01837 1.45500 A19 2.12882 0.00401 0.00000 -0.00316 -0.00478 2.12403 A20 2.10481 -0.00144 0.00000 -0.00471 -0.00404 2.10078 A21 2.03113 -0.00274 0.00000 0.00429 0.00505 2.03618 A22 2.14146 0.00430 0.00000 -0.00424 -0.00571 2.13575 A23 2.10086 -0.00187 0.00000 -0.00341 -0.00276 2.09810 A24 2.02779 -0.00263 0.00000 0.00451 0.00514 2.03293 A25 1.44212 0.02220 0.00000 -0.10288 -0.10094 1.34118 A26 1.58248 0.01889 0.00000 -0.09799 -0.09604 1.48644 D1 -2.94402 0.00006 0.00000 0.02378 0.02358 -2.92044 D2 0.01786 -0.00159 0.00000 0.00283 0.00282 0.02067 D3 -1.45307 0.00324 0.00000 -0.02129 -0.02149 -1.47456 D4 1.50880 0.00158 0.00000 -0.04224 -0.04225 1.46655 D5 0.41966 0.00232 0.00000 0.06748 0.06734 0.48699 D6 -2.90166 0.00067 0.00000 0.04653 0.04658 -2.85508 D7 1.90257 0.00212 0.00000 -0.02856 -0.02838 1.87420 D8 -2.24549 0.00093 0.00000 -0.03272 -0.03242 -2.27790 D9 -0.26057 0.00037 0.00000 -0.04088 -0.04225 -0.30282 D10 0.08085 -0.00163 0.00000 -0.00150 -0.00147 0.07938 D11 2.92913 0.00948 0.00000 -0.03450 -0.03512 2.89401 D12 -2.96716 -0.00889 0.00000 0.01816 0.01893 -2.94823 D13 -0.11887 0.00223 0.00000 -0.01484 -0.01473 -0.13360 D14 -1.65515 0.01121 0.00000 -0.04652 -0.04790 -1.70304 D15 1.57305 0.00446 0.00000 -0.02799 -0.02862 1.54443 D16 1.74598 -0.01280 0.00000 0.07872 0.08023 1.82620 D17 -1.66861 -0.00214 0.00000 0.04708 0.04787 -1.62075 D18 -0.55265 -0.00069 0.00000 -0.06948 -0.06917 -0.62182 D19 2.80147 0.00061 0.00000 -0.04952 -0.04936 2.75211 D20 2.98204 -0.00167 0.00000 -0.02028 -0.02011 2.96193 D21 0.05298 -0.00036 0.00000 -0.00033 -0.00031 0.05267 D22 1.51162 -0.00548 0.00000 0.00363 0.00401 1.51563 D23 -1.41744 -0.00417 0.00000 0.02358 0.02382 -1.39362 D24 -1.96825 0.00025 0.00000 0.01716 0.01753 -1.95072 D25 0.22525 -0.00007 0.00000 0.03063 0.03148 0.25673 D26 2.19684 0.00001 0.00000 0.02300 0.02313 2.21996 D27 0.03532 -0.00130 0.00000 0.00463 0.00478 0.04009 D28 -2.93355 0.00025 0.00000 0.02548 0.02552 -2.90803 D29 2.97283 -0.00245 0.00000 -0.01552 -0.01533 2.95751 D30 0.00396 -0.00090 0.00000 0.00533 0.00542 0.00938 Item Value Threshold Converged? Maximum Force 0.039807 0.000450 NO RMS Force 0.008251 0.000300 NO Maximum Displacement 0.157867 0.001800 NO RMS Displacement 0.044471 0.001200 NO Predicted change in Energy=-4.316651D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.788363 -1.057518 -1.029951 2 6 0 -1.101665 -1.863373 -0.145717 3 6 0 -1.527987 -1.044370 0.844272 4 6 0 -0.289672 0.622797 1.041340 5 6 0 0.935033 0.040036 1.150737 6 6 0 1.457788 -0.815987 0.123154 7 1 0 1.081693 -1.848116 -1.706210 8 1 0 -1.662135 -1.951008 -1.070164 9 1 0 -2.481498 -0.527094 0.737166 10 1 0 -0.673084 0.964788 0.084712 11 1 0 1.458413 0.031835 2.108044 12 1 0 2.333200 -1.414020 0.386118 13 1 0 -0.743402 1.128983 1.885720 14 1 0 -1.190106 -1.032681 1.854322 15 1 0 -0.282597 -2.549485 -0.103779 16 1 0 0.092068 -0.348396 -1.460059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.236846 0.000000 3 C 2.979658 1.353733 0.000000 4 C 2.876781 2.872190 2.086074 0.000000 5 C 2.445718 3.074394 2.708565 1.360692 0.000000 6 C 1.355034 2.778508 3.080101 2.442700 1.435958 7 H 1.080932 2.683733 3.736495 3.941457 3.427648 8 H 2.608617 1.084625 2.122512 3.600914 3.954990 9 H 3.754470 2.114016 1.090059 2.493766 3.487888 10 H 2.732769 2.869717 2.311819 1.085864 2.139537 11 H 3.388609 3.901955 3.416712 2.131407 1.091068 12 H 2.125762 3.504721 3.905805 3.384879 2.157265 13 H 3.953255 3.634457 2.534492 1.084007 2.131467 14 H 3.497712 2.167493 1.065129 2.052396 2.482332 15 H 2.056870 1.069290 2.171443 3.372643 3.124428 16 H 1.082901 2.334020 2.901534 2.710339 2.770871 6 7 8 9 10 6 C 0.000000 7 H 2.133849 0.000000 8 H 3.527917 2.818463 0.000000 9 H 3.997304 4.517910 2.442403 0.000000 10 H 2.777275 3.768166 3.288439 2.433468 0.000000 11 H 2.158377 4.269036 4.875500 4.208872 3.083432 12 H 1.092310 2.476398 4.286236 4.908278 3.845429 13 H 3.425607 5.009596 4.366654 2.661342 1.809844 14 H 3.171000 4.301557 3.101412 1.780828 2.718219 15 H 2.466871 2.218331 1.787512 3.103613 3.540921 16 H 2.142521 1.813589 2.407823 3.388653 2.167078 11 12 13 14 15 11 H 0.000000 12 H 2.412630 0.000000 13 H 2.470050 4.263936 0.000000 14 H 2.865698 3.835979 2.207560 0.000000 15 H 3.819226 2.893385 4.207323 2.637883 0.000000 16 H 3.839640 3.092992 3.751652 3.619024 2.612405 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.855156 -1.270928 0.485271 2 6 0 1.240390 -1.069399 -0.270739 3 6 0 1.602918 0.234888 -0.268887 4 6 0 0.091198 1.445660 0.505993 5 6 0 -0.976684 1.060336 -0.244097 6 6 0 -1.430033 -0.301978 -0.267570 7 1 0 -1.059646 -2.319474 0.320505 8 1 0 1.703727 -1.772668 0.412739 9 1 0 2.419526 0.562181 0.374744 10 1 0 0.294443 1.001754 1.475910 11 1 0 -1.381566 1.724359 -1.009324 12 1 0 -2.137849 -0.566186 -1.056449 13 1 0 0.525859 2.432073 0.391396 14 1 0 1.380660 0.961280 -1.015517 15 1 0 0.580790 -1.551805 -0.960371 16 1 0 -0.361748 -1.062998 1.426541 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3969271 3.8360046 2.3997935 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.1396356628 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 0.002177 0.003754 0.007074 Ang= 0.95 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) = 0.122914910161 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0058 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015145241 0.013189320 -0.012877462 2 6 -0.013488203 -0.002537400 0.000008557 3 6 -0.020966118 -0.014519267 -0.004600254 4 6 0.015593456 0.030803232 -0.004030586 5 6 0.005266800 -0.003780820 0.000654549 6 6 0.004874947 0.001581518 0.004073503 7 1 0.000893886 0.000907666 -0.001615836 8 1 0.000732809 0.001239854 -0.000642993 9 1 0.002074658 0.002547997 -0.001163454 10 1 -0.003149182 -0.002603325 -0.000810815 11 1 0.000324917 0.000037118 -0.000163974 12 1 0.000403064 0.000605267 0.000080533 13 1 -0.000618124 0.000869435 0.000068268 14 1 -0.001276772 -0.014168272 0.011504487 15 1 -0.004213562 -0.013748898 0.010212490 16 1 -0.001597817 -0.000423425 -0.000697013 ------------------------------------------------------------------- Cartesian Forces: Max 0.030803232 RMS 0.008428258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029618092 RMS 0.006199258 Search for a saddle point. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00741 0.00714 0.01463 0.01743 0.01819 Eigenvalues --- 0.02067 0.02138 0.02236 0.02552 0.02794 Eigenvalues --- 0.03351 0.03376 0.03459 0.04371 0.06222 Eigenvalues --- 0.06404 0.06470 0.07161 0.08230 0.08912 Eigenvalues --- 0.09159 0.09850 0.10751 0.11359 0.11931 Eigenvalues --- 0.12568 0.14376 0.17357 0.25037 0.25230 Eigenvalues --- 0.26256 0.26299 0.26713 0.27409 0.27694 Eigenvalues --- 0.27989 0.28035 0.28411 0.40684 0.66923 Eigenvalues --- 0.69195 0.75371 Eigenvectors required to have negative eigenvalues: A25 A26 D16 D18 A17 1 0.37531 0.34809 -0.28872 0.28079 -0.27247 D5 A6 D19 D11 R13 1 -0.24492 -0.24419 0.21899 0.20133 -0.19169 RFO step: Lambda0=9.170955403D-03 Lambda=-1.95745585D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.389 Iteration 1 RMS(Cart)= 0.04220073 RMS(Int)= 0.00178075 Iteration 2 RMS(Cart)= 0.00264525 RMS(Int)= 0.00051599 Iteration 3 RMS(Cart)= 0.00000354 RMS(Int)= 0.00051598 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00051598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56064 0.00754 0.00000 0.01103 0.01097 2.57162 R2 2.04266 0.00059 0.00000 0.00057 0.00057 2.04323 R3 3.88692 0.02668 0.00000 0.16576 0.16575 4.05267 R4 2.04639 0.00103 0.00000 -0.00046 -0.00046 2.04592 R5 2.55819 -0.00040 0.00000 0.01168 0.01190 2.57008 R6 2.04964 0.00007 0.00000 0.00066 0.00066 2.05030 R7 2.02066 0.00933 0.00000 -0.00431 -0.00411 2.01655 R8 2.05991 -0.00049 0.00000 0.00115 0.00115 2.06106 R9 2.01280 0.01104 0.00000 -0.00168 -0.00163 2.01117 R10 2.57134 0.00762 0.00000 0.01220 0.01203 2.58336 R11 2.05198 0.00101 0.00000 -0.00030 -0.00030 2.05169 R12 2.04848 0.00072 0.00000 0.00104 0.00104 2.04952 R13 3.87847 0.02962 0.00000 0.18239 0.18244 4.06090 R14 2.71357 0.00184 0.00000 -0.01419 -0.01441 2.69916 R15 2.06182 0.00001 0.00000 -0.00007 -0.00007 2.06175 R16 2.06417 0.00001 0.00000 -0.00035 -0.00035 2.06382 A1 2.12787 -0.00086 0.00000 -0.00589 -0.00571 2.12216 A2 1.57414 0.00111 0.00000 0.00188 0.00178 1.57592 A3 2.13996 0.00151 0.00000 -0.00120 -0.00217 2.13779 A4 1.46306 0.00206 0.00000 -0.02375 -0.02380 1.43926 A5 1.98772 -0.00084 0.00000 -0.00200 -0.00198 1.98574 A6 1.89552 -0.00279 0.00000 0.05643 0.05645 1.95197 A7 2.10535 0.00187 0.00000 -0.00468 -0.00439 2.10095 A8 2.21523 -0.00321 0.00000 0.00014 -0.00124 2.21399 A9 1.95779 0.00174 0.00000 0.00074 0.00104 1.95883 A10 2.08370 0.00270 0.00000 -0.00579 -0.00552 2.07819 A11 2.21458 -0.00227 0.00000 -0.00597 -0.00766 2.20692 A12 1.94491 0.00155 0.00000 -0.00015 0.00022 1.94514 A13 2.12178 0.00125 0.00000 -0.00246 -0.00326 2.11852 A14 2.11075 0.00025 0.00000 -0.00648 -0.00616 2.10459 A15 1.58837 0.00049 0.00000 -0.00570 -0.00574 1.58263 A16 1.97292 -0.00066 0.00000 -0.00502 -0.00515 1.96777 A17 2.03543 -0.00505 0.00000 0.04592 0.04607 2.08150 A18 1.45500 0.00259 0.00000 -0.00847 -0.00861 1.44639 A19 2.12403 0.00356 0.00000 -0.00432 -0.00588 2.11816 A20 2.10078 -0.00121 0.00000 -0.00416 -0.00343 2.09734 A21 2.03618 -0.00239 0.00000 0.00677 0.00755 2.04373 A22 2.13575 0.00367 0.00000 -0.00632 -0.00777 2.12798 A23 2.09810 -0.00151 0.00000 -0.00258 -0.00189 2.09621 A24 2.03293 -0.00227 0.00000 0.00668 0.00737 2.04030 A25 1.34118 0.01533 0.00000 -0.10362 -0.10272 1.23846 A26 1.48644 0.01274 0.00000 -0.10602 -0.10485 1.38160 D1 -2.92044 -0.00026 0.00000 0.01374 0.01367 -2.90677 D2 0.02067 -0.00117 0.00000 0.00113 0.00116 0.02183 D3 -1.47456 0.00293 0.00000 -0.01268 -0.01281 -1.48738 D4 1.46655 0.00203 0.00000 -0.02529 -0.02532 1.44122 D5 0.48699 0.00072 0.00000 0.05697 0.05680 0.54379 D6 -2.85508 -0.00019 0.00000 0.04436 0.04429 -2.81079 D7 1.87420 0.00215 0.00000 -0.01244 -0.01292 1.86128 D8 -2.27790 0.00102 0.00000 -0.01710 -0.01726 -2.29516 D9 -0.30282 0.00072 0.00000 -0.02531 -0.02626 -0.32908 D10 0.07938 -0.00134 0.00000 0.00159 0.00161 0.08099 D11 2.89401 0.00694 0.00000 -0.04584 -0.04597 2.84804 D12 -2.94823 -0.00614 0.00000 0.04625 0.04655 -2.90169 D13 -0.13360 0.00213 0.00000 -0.00118 -0.00103 -0.13463 D14 -1.70304 0.00772 0.00000 -0.07104 -0.07148 -1.77452 D15 1.54443 0.00322 0.00000 -0.02925 -0.02933 1.51510 D16 1.82620 -0.00984 0.00000 0.07991 0.08039 1.90660 D17 -1.62075 -0.00187 0.00000 0.03482 0.03507 -1.58568 D18 -0.62182 0.00101 0.00000 -0.04840 -0.04816 -0.66997 D19 2.75211 0.00158 0.00000 -0.04043 -0.04026 2.71185 D20 2.96193 -0.00109 0.00000 -0.00946 -0.00939 2.95253 D21 0.05267 -0.00053 0.00000 -0.00148 -0.00150 0.05117 D22 1.51563 -0.00439 0.00000 0.00348 0.00369 1.51932 D23 -1.39362 -0.00383 0.00000 0.01146 0.01158 -1.38205 D24 -1.95072 -0.00028 0.00000 0.00967 0.01051 -1.94021 D25 0.25673 -0.00047 0.00000 0.02115 0.02184 0.27857 D26 2.21996 -0.00034 0.00000 0.01507 0.01549 2.23545 D27 0.04009 -0.00101 0.00000 -0.00048 -0.00044 0.03966 D28 -2.90803 -0.00018 0.00000 0.01262 0.01263 -2.89541 D29 2.95751 -0.00144 0.00000 -0.00950 -0.00942 2.94808 D30 0.00938 -0.00062 0.00000 0.00360 0.00364 0.01302 Item Value Threshold Converged? Maximum Force 0.029618 0.000450 NO RMS Force 0.006199 0.000300 NO Maximum Displacement 0.151741 0.001800 NO RMS Displacement 0.042792 0.001200 NO Predicted change in Energy=-3.229144D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.767468 -1.050513 -1.032463 2 6 0 -1.074664 -1.872015 -0.133122 3 6 0 -1.498399 -1.051975 0.865707 4 6 0 -0.303932 0.623274 1.023994 5 6 0 0.930006 0.046336 1.139682 6 6 0 1.450244 -0.806997 0.119233 7 1 0 1.052296 -1.850837 -1.701358 8 1 0 -1.605737 -1.904640 -1.078669 9 1 0 -2.421091 -0.486168 0.731339 10 1 0 -0.666730 0.995877 0.070946 11 1 0 1.445605 0.042695 2.101188 12 1 0 2.321147 -1.412929 0.378295 13 1 0 -0.761040 1.123040 1.871079 14 1 0 -1.225337 -1.112979 1.892538 15 1 0 -0.321780 -2.625333 -0.066698 16 1 0 0.106352 -0.320444 -1.481984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.208423 0.000000 3 C 2.955877 1.360028 0.000000 4 C 2.859804 2.856469 2.063557 0.000000 5 C 2.438793 3.052672 2.679273 1.367057 0.000000 6 C 1.360840 2.751928 3.051513 2.437498 1.428335 7 H 1.081233 2.642682 3.705947 3.922769 3.418439 8 H 2.522652 1.084972 2.125831 3.536416 3.893249 9 H 3.687329 2.116774 1.090666 2.408085 3.417625 10 H 2.731694 2.903939 2.348833 1.085705 2.143220 11 H 3.387439 3.874276 3.375186 2.135017 1.091031 12 H 2.129672 3.464656 3.867402 3.384389 2.155096 13 H 3.935889 3.617394 2.507022 1.084558 2.133979 14 H 3.539887 2.168441 1.064268 2.148936 2.560528 15 H 2.144579 1.067115 2.174688 3.426860 3.187496 16 H 1.082657 2.370991 2.936327 2.709033 2.772376 6 7 8 9 10 6 C 0.000000 7 H 2.136005 0.000000 8 H 3.461042 2.730527 0.000000 9 H 3.932536 4.454745 2.439876 0.000000 10 H 2.781054 3.768275 3.258274 2.389636 0.000000 11 H 2.156419 4.266088 4.818122 4.136124 3.080974 12 H 1.092126 2.475218 4.217220 4.844827 3.850224 13 H 3.418154 4.989432 4.310612 2.577659 1.807081 14 H 3.224432 4.318348 3.098307 1.780759 2.842096 15 H 2.545777 2.271572 1.786626 3.101612 3.640206 16 H 2.146317 1.812467 2.367190 3.363663 2.177602 11 12 13 14 15 11 H 0.000000 12 H 2.419458 0.000000 13 H 2.467666 4.261387 0.000000 14 H 2.917713 3.867874 2.283815 0.000000 15 H 3.865456 2.941599 4.242431 2.634812 0.000000 16 H 3.842472 3.091841 3.752205 3.713341 2.738401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.893845 -1.228610 0.491154 2 6 0 1.177792 -1.118747 -0.266064 3 6 0 1.591882 0.176692 -0.272713 4 6 0 0.154874 1.431874 0.513284 5 6 0 -0.925515 1.093657 -0.253014 6 6 0 -1.430751 -0.242116 -0.277253 7 1 0 -1.127429 -2.270352 0.320049 8 1 0 1.560097 -1.813138 0.474765 9 1 0 2.368715 0.488341 0.426542 10 1 0 0.300163 1.010216 1.503158 11 1 0 -1.283940 1.774657 -1.026397 12 1 0 -2.131577 -0.490894 -1.077061 13 1 0 0.636011 2.396477 0.393641 14 1 0 1.489293 0.869158 -1.074357 15 1 0 0.589488 -1.606435 -1.010908 16 1 0 -0.447439 -1.034538 1.458213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3894186 3.8876830 2.4375839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.2759084726 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999782 0.001828 0.003544 0.020495 Ang= 2.39 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) = 0.119542012554 A.U. after 15 cycles NFock= 14 Conv=0.21D-08 -V/T= 1.0057 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009475912 0.008823447 -0.010319483 2 6 -0.006928624 -0.000188358 -0.004954855 3 6 -0.016817101 -0.004786652 -0.003729198 4 6 0.009586561 0.022759635 -0.002580049 5 6 0.005746245 -0.004948537 0.000124280 6 6 0.003640667 0.001761178 0.005478073 7 1 0.000902571 0.000924969 -0.001522613 8 1 0.000091059 0.000572102 -0.000196859 9 1 0.000991608 0.001067151 -0.000646021 10 1 -0.003069879 -0.003332633 -0.000992821 11 1 0.000349601 0.000122888 -0.000291337 12 1 0.000423281 0.000725981 -0.000038360 13 1 -0.000383240 0.000860018 0.000041161 14 1 0.000636515 -0.011898702 0.010066093 15 1 -0.002597935 -0.011783411 0.009518513 16 1 -0.002047241 -0.000679075 0.000043477 ------------------------------------------------------------------- Cartesian Forces: Max 0.022759635 RMS 0.006293537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019353774 RMS 0.004270403 Search for a saddle point. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01478 0.00713 0.01461 0.01741 0.01815 Eigenvalues --- 0.02065 0.02131 0.02237 0.02474 0.02793 Eigenvalues --- 0.03337 0.03406 0.03709 0.04356 0.06047 Eigenvalues --- 0.06392 0.06462 0.07142 0.08203 0.08874 Eigenvalues --- 0.09159 0.09836 0.10750 0.11331 0.11854 Eigenvalues --- 0.12515 0.14370 0.17564 0.24949 0.25092 Eigenvalues --- 0.26248 0.26293 0.26708 0.27381 0.27687 Eigenvalues --- 0.27988 0.28034 0.28387 0.40582 0.66862 Eigenvalues --- 0.69171 0.75247 Eigenvectors required to have negative eigenvalues: A25 A26 D16 D18 A17 1 -0.37144 -0.36438 0.28933 -0.26627 0.24583 D5 A6 D11 D12 D14 1 0.24570 0.23415 -0.23271 0.22798 -0.21998 RFO step: Lambda0=3.455453206D-03 Lambda=-1.08420551D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.03803893 RMS(Int)= 0.00200064 Iteration 2 RMS(Cart)= 0.00275155 RMS(Int)= 0.00057901 Iteration 3 RMS(Cart)= 0.00000784 RMS(Int)= 0.00057898 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00057898 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57162 0.00704 0.00000 0.01469 0.01485 2.58647 R2 2.04323 0.00050 0.00000 0.00059 0.00059 2.04383 R3 4.05267 0.01755 0.00000 0.17963 0.17964 4.23231 R4 2.04592 0.00077 0.00000 0.00000 0.00000 2.04592 R5 2.57008 0.00253 0.00000 0.01541 0.01516 2.58524 R6 2.05030 0.00011 0.00000 -0.00094 -0.00094 2.04936 R7 2.01655 0.00753 0.00000 0.00159 0.00145 2.01801 R8 2.06106 -0.00021 0.00000 -0.00216 -0.00216 2.05890 R9 2.01117 0.00926 0.00000 0.00982 0.00967 2.02085 R10 2.58336 0.00731 0.00000 0.01486 0.01495 2.59831 R11 2.05169 0.00075 0.00000 -0.00022 -0.00022 2.05146 R12 2.04952 0.00059 0.00000 0.00050 0.00050 2.05001 R13 4.06090 0.01935 0.00000 0.17823 0.17819 4.23909 R14 2.69916 -0.00025 0.00000 -0.01647 -0.01622 2.68294 R15 2.06175 -0.00009 0.00000 -0.00073 -0.00073 2.06102 R16 2.06382 -0.00007 0.00000 -0.00094 -0.00094 2.06288 A1 2.12216 -0.00081 0.00000 -0.00661 -0.00621 2.11595 A2 1.57592 0.00134 0.00000 -0.00292 -0.00311 1.57281 A3 2.13779 0.00131 0.00000 -0.00013 -0.00093 2.13686 A4 1.43926 0.00181 0.00000 0.00184 0.00192 1.44118 A5 1.98574 -0.00062 0.00000 -0.00345 -0.00370 1.98204 A6 1.95197 -0.00314 0.00000 0.03480 0.03489 1.98685 A7 2.10095 0.00137 0.00000 0.00175 0.00164 2.10259 A8 2.21399 -0.00269 0.00000 -0.02019 -0.02248 2.19151 A9 1.95883 0.00155 0.00000 0.00856 0.00831 1.96714 A10 2.07819 0.00212 0.00000 0.00491 0.00522 2.08341 A11 2.20692 -0.00244 0.00000 -0.03449 -0.03627 2.17065 A12 1.94514 0.00166 0.00000 0.01287 0.01291 1.95804 A13 2.11852 0.00117 0.00000 0.00199 0.00147 2.11998 A14 2.10459 0.00005 0.00000 -0.00442 -0.00380 2.10079 A15 1.58263 0.00117 0.00000 -0.00320 -0.00354 1.57909 A16 1.96777 -0.00032 0.00000 -0.00320 -0.00325 1.96452 A17 2.08150 -0.00514 0.00000 0.00516 0.00538 2.08688 A18 1.44639 0.00191 0.00000 0.00969 0.00986 1.45625 A19 2.11816 0.00267 0.00000 -0.00406 -0.00535 2.11280 A20 2.09734 -0.00081 0.00000 -0.00343 -0.00283 2.09451 A21 2.04373 -0.00181 0.00000 0.00943 0.01006 2.05378 A22 2.12798 0.00285 0.00000 -0.00630 -0.00751 2.12047 A23 2.09621 -0.00110 0.00000 -0.00242 -0.00182 2.09439 A24 2.04030 -0.00176 0.00000 0.00877 0.00936 2.04966 A25 1.23846 0.00881 0.00000 -0.08971 -0.09031 1.14815 A26 1.38160 0.00668 0.00000 -0.11425 -0.11481 1.26679 D1 -2.90677 -0.00069 0.00000 -0.00405 -0.00395 -2.91071 D2 0.02183 -0.00096 0.00000 -0.00268 -0.00260 0.01923 D3 -1.48738 0.00235 0.00000 -0.00311 -0.00306 -1.49043 D4 1.44122 0.00208 0.00000 -0.00175 -0.00171 1.43951 D5 0.54379 -0.00013 0.00000 0.03750 0.03737 0.58116 D6 -2.81079 -0.00040 0.00000 0.03887 0.03872 -2.77208 D7 1.86128 0.00221 0.00000 0.00985 0.00877 1.87005 D8 -2.29516 0.00105 0.00000 0.00346 0.00281 -2.29235 D9 -0.32908 0.00100 0.00000 0.00128 0.00072 -0.32837 D10 0.08099 -0.00098 0.00000 -0.00109 -0.00110 0.07989 D11 2.84804 0.00406 0.00000 -0.05486 -0.05430 2.79374 D12 -2.90169 -0.00308 0.00000 0.08091 0.08033 -2.82136 D13 -0.13463 0.00196 0.00000 0.02714 0.02712 -0.10751 D14 -1.77452 0.00446 0.00000 -0.08999 -0.08901 -1.86354 D15 1.51510 0.00249 0.00000 -0.01333 -0.01277 1.50234 D16 1.90660 -0.00677 0.00000 0.06351 0.06233 1.96893 D17 -1.58568 -0.00188 0.00000 0.01262 0.01194 -1.57374 D18 -0.66997 0.00174 0.00000 -0.01059 -0.01044 -0.68041 D19 2.71185 0.00174 0.00000 -0.02143 -0.02121 2.69064 D20 2.95253 -0.00037 0.00000 0.00404 0.00390 2.95644 D21 0.05117 -0.00037 0.00000 -0.00680 -0.00686 0.04431 D22 1.51932 -0.00329 0.00000 -0.00565 -0.00572 1.51360 D23 -1.38205 -0.00329 0.00000 -0.01648 -0.01648 -1.39853 D24 -1.94021 -0.00073 0.00000 -0.00022 0.00110 -1.93911 D25 0.27857 -0.00071 0.00000 0.00222 0.00274 0.28130 D26 2.23545 -0.00050 0.00000 0.00438 0.00505 2.24050 D27 0.03966 -0.00074 0.00000 -0.00585 -0.00584 0.03382 D28 -2.89541 -0.00052 0.00000 -0.00595 -0.00592 -2.90132 D29 2.94808 -0.00063 0.00000 0.00304 0.00305 2.95113 D30 0.01302 -0.00042 0.00000 0.00294 0.00297 0.01599 Item Value Threshold Converged? Maximum Force 0.019354 0.000450 NO RMS Force 0.004270 0.000300 NO Maximum Displacement 0.153246 0.001800 NO RMS Displacement 0.038875 0.001200 NO Predicted change in Energy=-3.187576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745918 -1.043278 -1.032303 2 6 0 -1.047716 -1.873754 -0.128045 3 6 0 -1.482877 -1.050134 0.873879 4 6 0 -0.309359 0.626428 1.014363 5 6 0 0.932078 0.047669 1.134382 6 6 0 1.445951 -0.800674 0.118539 7 1 0 1.030075 -1.842121 -1.703754 8 1 0 -1.543923 -1.876298 -1.092335 9 1 0 -2.379326 -0.450101 0.720909 10 1 0 -0.667954 1.006130 0.062661 11 1 0 1.447389 0.056543 2.095568 12 1 0 2.319594 -1.407369 0.364149 13 1 0 -0.764091 1.129476 1.861120 14 1 0 -1.265369 -1.194073 1.910970 15 1 0 -0.372373 -2.692473 -0.009768 16 1 0 0.106394 -0.299579 -1.490628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.173590 0.000000 3 C 2.932765 1.368052 0.000000 4 C 2.844357 2.846256 2.051278 0.000000 5 C 2.432970 3.034002 2.665528 1.374966 0.000000 6 C 1.368700 2.725927 3.034931 2.433153 1.419749 7 H 1.081546 2.607886 3.685968 3.908449 3.411147 8 H 2.437396 1.084474 2.133606 3.496564 3.845841 9 H 3.632185 2.126193 1.089523 2.351551 3.374038 10 H 2.719936 2.911068 2.355928 1.085588 2.151124 11 H 3.388988 3.859539 3.362100 2.140078 1.090644 12 H 2.135203 3.434901 3.853080 3.386813 2.153043 13 H 3.920827 3.613393 2.498399 1.084821 2.139029 14 H 3.568035 2.160306 1.069385 2.243230 2.640793 15 H 2.239642 1.067884 2.170559 3.473890 3.243308 16 H 1.082655 2.380468 2.946186 2.702835 2.773628 6 7 8 9 10 6 C 0.000000 7 H 2.139700 0.000000 8 H 3.400372 2.645839 0.000000 9 H 3.888251 4.409164 2.453526 0.000000 10 H 2.781413 3.757134 3.226411 2.341515 0.000000 11 H 2.154871 4.267777 4.779806 4.097575 3.083683 12 H 1.091630 2.475498 4.155479 4.808689 3.852443 13 H 3.412675 4.975716 4.285524 2.530638 1.805246 14 H 3.273963 4.330734 3.092388 1.791825 2.934969 15 H 2.627103 2.357869 1.791820 3.096769 3.711101 16 H 2.152888 1.810537 2.316944 3.330520 2.171911 11 12 13 14 15 11 H 0.000000 12 H 2.429320 0.000000 13 H 2.469168 4.264460 0.000000 14 H 2.992854 3.910258 2.377529 0.000000 15 H 3.911657 3.006326 4.273284 2.594586 0.000000 16 H 3.845243 3.092838 3.746219 3.775278 2.854489 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.878211 -1.220838 0.498015 2 6 0 1.155590 -1.120562 -0.262309 3 6 0 1.582127 0.179282 -0.268474 4 6 0 0.156910 1.428417 0.516483 5 6 0 -0.923229 1.089343 -0.263813 6 6 0 -1.423789 -0.239082 -0.284187 7 1 0 -1.111468 -2.263936 0.332852 8 1 0 1.488164 -1.804799 0.510541 9 1 0 2.318375 0.503573 0.466261 10 1 0 0.287661 1.017302 1.512670 11 1 0 -1.275990 1.775436 -1.034746 12 1 0 -2.122308 -0.501227 -1.081060 13 1 0 0.637250 2.393900 0.398364 14 1 0 1.558273 0.818417 -1.125517 15 1 0 0.668746 -1.618333 -1.071990 16 1 0 -0.465096 -1.019699 1.478332 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3863906 3.9234909 2.4659011 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.3484402045 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001830 0.002357 0.000514 Ang= 0.35 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) = 0.116132681530 A.U. after 15 cycles NFock= 14 Conv=0.39D-08 -V/T= 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002815423 0.003545750 -0.006119509 2 6 -0.000277056 0.001164723 -0.009581458 3 6 -0.010646074 0.003456512 -0.000453306 4 6 0.003303509 0.012017960 -0.001049158 5 6 0.005625432 -0.004791817 -0.000956859 6 6 0.002467595 0.002397372 0.006260511 7 1 0.000822823 0.000793478 -0.001192373 8 1 -0.000884330 -0.000117206 0.000129398 9 1 0.000083586 -0.000145305 -0.000273906 10 1 -0.001936358 -0.002751127 -0.000994460 11 1 0.000280408 0.000176295 -0.000379051 12 1 0.000393142 0.000751212 -0.000176480 13 1 -0.000030612 0.000606089 0.000006052 14 1 0.000883381 -0.007951529 0.006859401 15 1 -0.001303504 -0.008892030 0.007540989 16 1 -0.001597366 -0.000260377 0.000380210 ------------------------------------------------------------------- Cartesian Forces: Max 0.012017960 RMS 0.004103998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008917378 RMS 0.002499711 Search for a saddle point. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.02266 0.00713 0.01461 0.01732 0.01813 Eigenvalues --- 0.02060 0.02114 0.02223 0.02349 0.02798 Eigenvalues --- 0.03305 0.03399 0.03975 0.04353 0.05854 Eigenvalues --- 0.06385 0.06466 0.07133 0.08161 0.08806 Eigenvalues --- 0.09133 0.09840 0.10759 0.11319 0.11774 Eigenvalues --- 0.12393 0.14377 0.17820 0.24794 0.24921 Eigenvalues --- 0.26241 0.26287 0.26706 0.27351 0.27679 Eigenvalues --- 0.27989 0.28032 0.28358 0.40422 0.66792 Eigenvalues --- 0.69146 0.75060 Eigenvectors required to have negative eigenvalues: A26 A25 D16 D12 D11 1 -0.38810 -0.37396 0.27824 0.26188 -0.25534 D18 D5 D14 A6 A17 1 -0.24277 0.23855 -0.23564 0.21710 0.21357 RFO step: Lambda0=4.731470541D-05 Lambda=-4.48262987D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03577128 RMS(Int)= 0.00163785 Iteration 2 RMS(Cart)= 0.00166223 RMS(Int)= 0.00058640 Iteration 3 RMS(Cart)= 0.00000535 RMS(Int)= 0.00058638 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58647 0.00587 0.00000 0.01053 0.01079 2.59726 R2 2.04383 0.00037 0.00000 0.00011 0.00011 2.04393 R3 4.23231 0.00824 0.00000 0.15615 0.15591 4.38822 R4 2.04592 0.00060 0.00000 0.00100 0.00100 2.04692 R5 2.58524 0.00580 0.00000 0.01053 0.01014 2.59538 R6 2.04936 0.00029 0.00000 -0.00350 -0.00350 2.04586 R7 2.01801 0.00603 0.00000 0.01407 0.01400 2.03201 R8 2.05890 -0.00011 0.00000 -0.00818 -0.00818 2.05072 R9 2.02085 0.00669 0.00000 0.02129 0.02093 2.04177 R10 2.59831 0.00569 0.00000 0.00667 0.00681 2.60512 R11 2.05146 0.00055 0.00000 -0.00126 -0.00126 2.05021 R12 2.05001 0.00030 0.00000 -0.00248 -0.00248 2.04753 R13 4.23909 0.00892 0.00000 0.13089 0.13107 4.37017 R14 2.68294 -0.00264 0.00000 -0.00682 -0.00643 2.67651 R15 2.06102 -0.00020 0.00000 -0.00088 -0.00088 2.06014 R16 2.06288 -0.00014 0.00000 -0.00157 -0.00157 2.06132 A1 2.11595 -0.00066 0.00000 -0.00260 -0.00245 2.11351 A2 1.57281 0.00197 0.00000 -0.00728 -0.00727 1.56553 A3 2.13686 0.00066 0.00000 0.00348 0.00303 2.13989 A4 1.44118 0.00098 0.00000 0.04802 0.04835 1.48952 A5 1.98204 -0.00022 0.00000 -0.00400 -0.00375 1.97829 A6 1.98685 -0.00264 0.00000 -0.02939 -0.02962 1.95724 A7 2.10259 0.00085 0.00000 0.01259 0.01142 2.11401 A8 2.19151 -0.00248 0.00000 -0.04910 -0.05084 2.14066 A9 1.96714 0.00150 0.00000 0.01759 0.01619 1.98333 A10 2.08341 0.00118 0.00000 0.02290 0.02341 2.10682 A11 2.17065 -0.00189 0.00000 -0.05507 -0.05561 2.11504 A12 1.95804 0.00125 0.00000 0.02839 0.02861 1.98665 A13 2.11998 0.00049 0.00000 0.01434 0.01280 2.13278 A14 2.10079 -0.00018 0.00000 0.00553 0.00535 2.10614 A15 1.57909 0.00197 0.00000 -0.00362 -0.00441 1.57469 A16 1.96452 0.00015 0.00000 0.00558 0.00561 1.97013 A17 2.08688 -0.00397 0.00000 -0.08277 -0.08231 2.00457 A18 1.45625 0.00083 0.00000 0.03530 0.03551 1.49176 A19 2.11280 0.00122 0.00000 0.00546 0.00494 2.11774 A20 2.09451 -0.00022 0.00000 -0.00196 -0.00216 2.09235 A21 2.05378 -0.00091 0.00000 0.00474 0.00466 2.05845 A22 2.12047 0.00143 0.00000 0.00116 0.00093 2.12140 A23 2.09439 -0.00048 0.00000 -0.00127 -0.00126 2.09312 A24 2.04966 -0.00089 0.00000 0.00510 0.00500 2.05466 A25 1.14815 0.00250 0.00000 -0.01192 -0.01236 1.13579 A26 1.26679 0.00084 0.00000 -0.07195 -0.07375 1.19304 D1 -2.91071 -0.00107 0.00000 -0.03773 -0.03762 -2.94833 D2 0.01923 -0.00086 0.00000 -0.00917 -0.00908 0.01016 D3 -1.49043 0.00135 0.00000 0.01437 0.01476 -1.47568 D4 1.43951 0.00156 0.00000 0.04293 0.04330 1.48281 D5 0.58116 -0.00025 0.00000 -0.02599 -0.02593 0.55523 D6 -2.77208 -0.00004 0.00000 0.00256 0.00262 -2.76946 D7 1.87005 0.00201 0.00000 0.04520 0.04477 1.91482 D8 -2.29235 0.00097 0.00000 0.03994 0.04000 -2.25235 D9 -0.32837 0.00103 0.00000 0.05471 0.05411 -0.27426 D10 0.07989 -0.00075 0.00000 -0.02506 -0.02488 0.05501 D11 2.79374 0.00113 0.00000 -0.02828 -0.02765 2.76609 D12 -2.82136 -0.00030 0.00000 0.07426 0.07354 -2.74782 D13 -0.10751 0.00158 0.00000 0.07104 0.07077 -0.03674 D14 -1.86354 0.00157 0.00000 -0.06511 -0.06365 -1.92719 D15 1.50234 0.00202 0.00000 0.02733 0.02782 1.53016 D16 1.96893 -0.00340 0.00000 -0.01352 -0.01468 1.95425 D17 -1.57374 -0.00158 0.00000 -0.01595 -0.01667 -1.59041 D18 -0.68041 0.00143 0.00000 0.08154 0.08187 -0.59854 D19 2.69064 0.00109 0.00000 0.03876 0.03924 2.72988 D20 2.95644 0.00030 0.00000 0.01977 0.01961 2.97605 D21 0.04431 -0.00004 0.00000 -0.02301 -0.02302 0.02129 D22 1.51360 -0.00184 0.00000 -0.01870 -0.01874 1.49487 D23 -1.39853 -0.00218 0.00000 -0.06148 -0.06137 -1.45990 D24 -1.93911 -0.00106 0.00000 -0.01963 -0.01974 -1.95886 D25 0.28130 -0.00079 0.00000 -0.04110 -0.03947 0.24184 D26 2.24050 -0.00057 0.00000 -0.02361 -0.02382 2.21669 D27 0.03382 -0.00045 0.00000 -0.01676 -0.01640 0.01742 D28 -2.90132 -0.00069 0.00000 -0.04389 -0.04362 -2.94495 D29 2.95113 -0.00004 0.00000 0.02419 0.02456 2.97569 D30 0.01599 -0.00028 0.00000 -0.00293 -0.00267 0.01332 Item Value Threshold Converged? Maximum Force 0.008917 0.000450 NO RMS Force 0.002500 0.000300 NO Maximum Displacement 0.125514 0.001800 NO RMS Displacement 0.035826 0.001200 NO Predicted change in Energy=-2.471846D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.745322 -1.038750 -1.029924 2 6 0 -1.049931 -1.871851 -0.141285 3 6 0 -1.515446 -1.047385 0.853615 4 6 0 -0.286578 0.646503 1.027213 5 6 0 0.949084 0.046005 1.141208 6 6 0 1.454541 -0.798330 0.122558 7 1 0 1.047587 -1.814604 -1.720253 8 1 0 -1.524027 -1.897650 -1.114238 9 1 0 -2.401806 -0.440205 0.700815 10 1 0 -0.682234 0.978419 0.073093 11 1 0 1.480251 0.072726 2.092856 12 1 0 2.343549 -1.388949 0.347682 13 1 0 -0.729585 1.163802 1.869907 14 1 0 -1.295966 -1.245571 1.892819 15 1 0 -0.425257 -2.724412 0.056651 16 1 0 0.084905 -0.303356 -1.473013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.169486 0.000000 3 C 2.942595 1.373416 0.000000 4 C 2.852492 2.879271 2.099883 0.000000 5 C 2.435575 3.052707 2.711479 1.378569 0.000000 6 C 1.374412 2.737598 3.068761 2.436686 1.416346 7 H 1.081604 2.626024 3.712486 3.922450 3.414604 8 H 2.427914 1.082622 2.143704 3.548212 3.870544 9 H 3.641172 2.141567 1.085196 2.400346 3.414500 10 H 2.706204 2.881874 2.325368 1.084923 2.161357 11 H 3.395181 3.895458 3.429952 2.141612 1.090178 12 H 2.138870 3.462368 3.906978 3.394466 2.152512 13 H 3.928817 3.655503 2.557298 1.083507 2.144389 14 H 3.571002 2.142507 1.080460 2.312592 2.696912 15 H 2.322145 1.075294 2.153156 3.510597 3.277237 16 H 1.083183 2.349793 2.920257 2.700253 2.775430 6 7 8 9 10 6 C 0.000000 7 H 2.143450 0.000000 8 H 3.407351 2.643360 0.000000 9 H 3.915872 4.432703 2.487782 0.000000 10 H 2.779405 3.742906 3.223375 2.315914 0.000000 11 H 2.154408 4.276566 4.815966 4.155869 3.094522 12 H 1.090801 2.477308 4.165829 4.852135 3.851649 13 H 3.416664 4.991842 4.348419 2.595368 1.806972 14 H 3.301384 4.343999 3.085387 1.814489 2.938401 15 H 2.692169 2.480808 1.806049 3.088575 3.711774 16 H 2.160267 1.808799 2.293285 3.305751 2.149860 11 12 13 14 15 11 H 0.000000 12 H 2.434628 0.000000 13 H 2.474577 4.275262 0.000000 14 H 3.079822 3.956523 2.475154 0.000000 15 H 3.949819 3.087790 4.301014 2.513288 0.000000 16 H 3.847578 3.097567 3.740463 3.758111 2.908892 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.682443 -1.334015 0.501896 2 6 0 1.312175 -0.945293 -0.257754 3 6 0 1.568411 0.404005 -0.254285 4 6 0 -0.080654 1.454257 0.511915 5 6 0 -1.089752 0.938726 -0.273198 6 6 0 -1.379676 -0.447588 -0.283675 7 1 0 -0.782714 -2.401983 0.363129 8 1 0 1.731247 -1.596423 0.498868 9 1 0 2.239240 0.838865 0.479565 10 1 0 0.162886 1.041304 1.485165 11 1 0 -1.564699 1.565629 -1.028119 12 1 0 -2.054568 -0.819045 -1.055936 13 1 0 0.234268 2.485021 0.400853 14 1 0 1.459558 0.996416 -1.151277 15 1 0 0.963471 -1.467340 -1.130755 16 1 0 -0.277049 -1.063000 1.469105 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3694100 3.8508259 2.4311881 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.8892841137 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997186 0.001663 0.000423 -0.074946 Ang= 8.60 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) = 0.113217015613 A.U. after 15 cycles NFock= 14 Conv=0.34D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006167064 0.004222961 -0.000020962 2 6 -0.005198027 -0.000006422 -0.000539064 3 6 -0.004736829 -0.006243035 -0.000590138 4 6 0.007882611 0.005984066 -0.000385732 5 6 -0.003681665 0.002666058 0.000494758 6 6 -0.000800817 -0.000975428 -0.003368587 7 1 -0.000064897 0.000157977 -0.000152711 8 1 0.000362256 0.000782260 -0.000296418 9 1 0.001795922 0.001191803 -0.000262147 10 1 -0.000244514 -0.001375019 -0.000545099 11 1 -0.000125161 -0.000424066 -0.000017905 12 1 -0.000030809 -0.000002306 0.000096154 13 1 -0.000086520 -0.000401944 -0.000121037 14 1 -0.000549479 -0.001910437 0.002082924 15 1 0.000128834 -0.003686899 0.002922045 16 1 -0.000817971 0.000020432 0.000703919 ------------------------------------------------------------------- Cartesian Forces: Max 0.007882611 RMS 0.002568712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006744692 RMS 0.001573738 Search for a saddle point. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02461 0.00711 0.01464 0.01613 0.01816 Eigenvalues --- 0.01853 0.02061 0.02191 0.02265 0.02781 Eigenvalues --- 0.03286 0.03399 0.03922 0.04299 0.05925 Eigenvalues --- 0.06394 0.06486 0.07154 0.08104 0.08742 Eigenvalues --- 0.09086 0.09840 0.10782 0.11343 0.11744 Eigenvalues --- 0.12006 0.14385 0.17468 0.24669 0.24841 Eigenvalues --- 0.26240 0.26285 0.26703 0.27340 0.27667 Eigenvalues --- 0.27979 0.28031 0.28335 0.40452 0.66754 Eigenvalues --- 0.69141 0.75098 Eigenvectors required to have negative eigenvalues: A25 D18 A26 A17 D16 1 0.36998 0.33461 0.31209 -0.28018 -0.27699 D5 D19 A6 D11 D6 1 -0.26877 0.24799 -0.23236 0.22878 -0.19441 RFO step: Lambda0=1.549421565D-03 Lambda=-1.97293909D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.961 Iteration 1 RMS(Cart)= 0.05437487 RMS(Int)= 0.00236812 Iteration 2 RMS(Cart)= 0.00313958 RMS(Int)= 0.00076012 Iteration 3 RMS(Cart)= 0.00000551 RMS(Int)= 0.00076010 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00076010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59726 -0.00247 0.00000 0.01041 0.01015 2.60741 R2 2.04393 -0.00003 0.00000 -0.00060 -0.00060 2.04333 R3 4.38822 0.00617 0.00000 0.16128 0.16116 4.54938 R4 2.04692 0.00022 0.00000 0.00397 0.00397 2.05088 R5 2.59538 -0.00146 0.00000 0.02405 0.02486 2.62024 R6 2.04586 0.00009 0.00000 0.00058 0.00058 2.04644 R7 2.03201 0.00199 0.00000 0.00955 0.01020 2.04221 R8 2.05072 -0.00076 0.00000 -0.00075 -0.00075 2.04997 R9 2.04177 0.00055 0.00000 0.00225 0.00246 2.04423 R10 2.60512 -0.00362 0.00000 0.00805 0.00750 2.61261 R11 2.05021 0.00015 0.00000 0.00423 0.00423 2.05443 R12 2.04753 -0.00025 0.00000 -0.00148 -0.00148 2.04605 R13 4.37017 0.00674 0.00000 0.15809 0.15830 4.52846 R14 2.67651 0.00154 0.00000 -0.02069 -0.02150 2.65500 R15 2.06014 -0.00009 0.00000 -0.00268 -0.00268 2.05745 R16 2.06132 0.00000 0.00000 -0.00246 -0.00246 2.05885 A1 2.11351 0.00009 0.00000 0.00017 -0.00006 2.11345 A2 1.56553 0.00105 0.00000 0.02039 0.02043 1.58596 A3 2.13989 -0.00026 0.00000 -0.01807 -0.01899 2.12089 A4 1.48952 -0.00037 0.00000 -0.02550 -0.02539 1.46414 A5 1.97829 0.00019 0.00000 0.00185 0.00170 1.97998 A6 1.95724 -0.00081 0.00000 0.05104 0.05125 2.00848 A7 2.11401 0.00029 0.00000 -0.01411 -0.01470 2.09931 A8 2.14066 -0.00019 0.00000 -0.00920 -0.01088 2.12978 A9 1.98333 0.00047 0.00000 0.00322 0.00277 1.98611 A10 2.10682 -0.00001 0.00000 -0.01523 -0.01519 2.09163 A11 2.11504 0.00185 0.00000 0.00607 0.00442 2.11947 A12 1.98665 -0.00058 0.00000 -0.00561 -0.00510 1.98155 A13 2.13278 -0.00040 0.00000 -0.02131 -0.02190 2.11088 A14 2.10614 0.00024 0.00000 -0.00004 0.00005 2.10619 A15 1.57469 0.00064 0.00000 0.00927 0.00937 1.58405 A16 1.97013 0.00042 0.00000 0.00757 0.00739 1.97752 A17 2.00457 -0.00102 0.00000 0.03805 0.03845 2.04303 A18 1.49176 -0.00020 0.00000 -0.01298 -0.01312 1.47863 A19 2.11774 0.00028 0.00000 -0.02798 -0.02979 2.08795 A20 2.09235 0.00006 0.00000 0.00974 0.01054 2.10289 A21 2.05845 -0.00033 0.00000 0.01585 0.01673 2.07517 A22 2.12140 0.00047 0.00000 -0.02660 -0.02807 2.09333 A23 2.09312 -0.00021 0.00000 0.00723 0.00798 2.10110 A24 2.05466 -0.00024 0.00000 0.01817 0.01886 2.07352 A25 1.13579 0.00389 0.00000 -0.10528 -0.10288 1.03290 A26 1.19304 0.00278 0.00000 -0.13144 -0.12859 1.06446 D1 -2.94833 -0.00037 0.00000 -0.00418 -0.00414 -2.95248 D2 0.01016 -0.00027 0.00000 -0.00999 -0.00989 0.00027 D3 -1.47568 -0.00017 0.00000 -0.02164 -0.02145 -1.49712 D4 1.48281 -0.00008 0.00000 -0.02745 -0.02719 1.45562 D5 0.55523 -0.00050 0.00000 0.04988 0.04962 0.60485 D6 -2.76946 -0.00040 0.00000 0.04407 0.04388 -2.72559 D7 1.91482 0.00046 0.00000 -0.00022 0.00038 1.91519 D8 -2.25235 0.00047 0.00000 -0.00064 -0.00057 -2.25292 D9 -0.27426 0.00046 0.00000 -0.00461 -0.00541 -0.27967 D10 0.05501 -0.00059 0.00000 -0.02228 -0.02207 0.03294 D11 2.76609 0.00273 0.00000 -0.06412 -0.06456 2.70152 D12 -2.74782 -0.00273 0.00000 0.05025 0.05103 -2.69679 D13 -0.03674 0.00059 0.00000 0.00840 0.00854 -0.02821 D14 -1.92719 0.00278 0.00000 -0.06412 -0.06574 -1.99293 D15 1.53016 0.00081 0.00000 0.00637 0.00594 1.53610 D16 1.95425 -0.00271 0.00000 0.07551 0.07733 2.03157 D17 -1.59041 0.00047 0.00000 0.03385 0.03478 -1.55563 D18 -0.59854 0.00069 0.00000 -0.03445 -0.03417 -0.63271 D19 2.72988 0.00065 0.00000 -0.02109 -0.02083 2.70905 D20 2.97605 -0.00012 0.00000 0.00197 0.00201 2.97806 D21 0.02129 -0.00017 0.00000 0.01533 0.01535 0.03663 D22 1.49487 -0.00026 0.00000 0.01157 0.01171 1.50657 D23 -1.45990 -0.00030 0.00000 0.02493 0.02505 -1.43485 D24 -1.95886 -0.00005 0.00000 0.01782 0.01808 -1.94077 D25 0.24184 -0.00050 0.00000 0.01159 0.01211 0.25395 D26 2.21669 -0.00024 0.00000 0.01813 0.01838 2.23507 D27 0.01742 -0.00030 0.00000 -0.00891 -0.00873 0.00869 D28 -2.94495 -0.00039 0.00000 -0.00225 -0.00208 -2.94703 D29 2.97569 -0.00022 0.00000 -0.02253 -0.02240 2.95329 D30 0.01332 -0.00031 0.00000 -0.01587 -0.01574 -0.00242 Item Value Threshold Converged? Maximum Force 0.006745 0.000450 NO RMS Force 0.001574 0.000300 NO Maximum Displacement 0.167846 0.001800 NO RMS Displacement 0.055494 0.001200 NO Predicted change in Energy=-2.359986D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.700634 -1.016702 -1.007441 2 6 0 -1.004771 -1.889445 -0.129956 3 6 0 -1.470773 -1.056349 0.875717 4 6 0 -0.292153 0.632851 0.994035 5 6 0 0.952497 0.049058 1.140448 6 6 0 1.449949 -0.789156 0.128584 7 1 0 0.978613 -1.785666 -1.714971 8 1 0 -1.458292 -1.865249 -1.113046 9 1 0 -2.312986 -0.399589 0.685644 10 1 0 -0.641188 0.968471 0.020665 11 1 0 1.467247 0.078875 2.099372 12 1 0 2.339305 -1.385158 0.330655 13 1 0 -0.757286 1.156425 1.819755 14 1 0 -1.347276 -1.309152 1.920250 15 1 0 -0.478764 -2.808667 0.085074 16 1 0 0.069653 -0.244158 -1.435080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.107146 0.000000 3 C 2.874520 1.386573 0.000000 4 C 2.777149 2.851869 2.063139 0.000000 5 C 2.410956 3.033582 2.676610 1.382535 0.000000 6 C 1.379784 2.702430 3.026584 2.409570 1.404966 7 H 1.081284 2.541034 3.639101 3.847438 3.394158 8 H 2.322099 1.082928 2.147010 3.469896 3.815064 9 H 3.511305 2.143898 1.084796 2.290154 3.327388 10 H 2.607374 2.884885 2.349302 1.087160 2.153849 11 H 3.382348 3.867177 3.379057 2.150383 1.088758 12 H 2.147442 3.413109 3.862888 3.381864 2.153132 13 H 3.852408 3.624906 2.509311 1.082724 2.147342 14 H 3.584806 2.158099 1.081762 2.396359 2.782406 15 H 2.407427 1.080690 2.163288 3.564419 3.365845 16 H 1.085281 2.358962 2.893500 2.607805 2.738381 6 7 8 9 10 6 C 0.000000 7 H 2.147995 0.000000 8 H 3.340283 2.511405 0.000000 9 H 3.823840 4.303345 2.472639 0.000000 10 H 2.733816 3.636132 3.159577 2.260242 0.000000 11 H 2.153551 4.273697 4.760045 4.064200 3.091586 12 H 1.089498 2.489272 4.091027 4.768770 3.810381 13 H 3.393704 4.915641 4.268870 2.475398 1.812604 14 H 3.362280 4.341849 3.085847 1.812223 3.048696 15 H 2.792893 2.531924 1.812458 3.086860 3.781176 16 H 2.155756 1.811296 2.250835 3.193523 2.023599 11 12 13 14 15 11 H 0.000000 12 H 2.456061 0.000000 13 H 2.487538 4.273867 0.000000 14 H 3.143286 4.015404 2.537175 0.000000 15 H 4.022717 3.166734 4.336893 2.524030 0.000000 16 H 3.814443 3.093707 3.638600 3.794751 3.031226 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.474719 -1.367581 0.513235 2 6 0 1.397089 -0.782584 -0.257596 3 6 0 1.471119 0.602010 -0.259611 4 6 0 -0.263759 1.401536 0.519809 5 6 0 -1.198929 0.786536 -0.291754 6 6 0 -1.299841 -0.614792 -0.296881 7 1 0 -0.411367 -2.441265 0.402041 8 1 0 1.847100 -1.352328 0.545906 9 1 0 2.008372 1.115001 0.530948 10 1 0 -0.028820 1.002829 1.503553 11 1 0 -1.725042 1.354743 -1.057091 12 1 0 -1.904200 -1.094759 -1.065898 13 1 0 -0.065854 2.462144 0.429048 14 1 0 1.410381 1.168922 -1.178921 15 1 0 1.250655 -1.350014 -1.165599 16 1 0 -0.166988 -1.016020 1.492797 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4440616 3.9196592 2.5067158 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4966127353 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997869 0.002134 0.003759 -0.065098 Ang= 7.48 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) = 0.113127841961 A.U. after 15 cycles NFock= 14 Conv=0.63D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009032068 -0.007647546 -0.002697082 2 6 0.008563350 0.003739678 -0.009025659 3 6 0.000818978 0.010965101 0.001371415 4 6 -0.009823767 -0.002565842 0.002160340 5 6 0.007313069 -0.004693699 -0.000273223 6 6 0.004397127 0.002025921 0.007548833 7 1 0.001129829 0.000391952 -0.000828611 8 1 -0.002652409 -0.001848420 0.000235435 9 1 -0.002709611 -0.001917250 0.000329020 10 1 -0.000542500 0.000226083 0.000181148 11 1 0.000312410 0.000704849 -0.000129113 12 1 0.000290956 0.000364174 -0.000316122 13 1 0.000244572 0.000770425 0.000094296 14 1 0.001539118 -0.000906250 0.000095969 15 1 0.000132428 0.000151813 0.001851438 16 1 0.000018517 0.000239010 -0.000598085 ------------------------------------------------------------------- Cartesian Forces: Max 0.010965101 RMS 0.003914371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008184584 RMS 0.002421358 Search for a saddle point. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05144 0.00718 0.01454 0.01486 0.01796 Eigenvalues --- 0.01843 0.02055 0.02194 0.02271 0.02795 Eigenvalues --- 0.03267 0.03384 0.04241 0.04464 0.06022 Eigenvalues --- 0.06375 0.06500 0.07133 0.08400 0.08624 Eigenvalues --- 0.09033 0.09873 0.10827 0.11291 0.11638 Eigenvalues --- 0.12627 0.14376 0.18201 0.24569 0.24669 Eigenvalues --- 0.26232 0.26281 0.26700 0.27341 0.27660 Eigenvalues --- 0.27984 0.28029 0.28307 0.40376 0.66670 Eigenvalues --- 0.69107 0.75234 Eigenvectors required to have negative eigenvalues: A26 A25 D11 D12 D16 1 0.38529 0.37526 0.29961 -0.28165 -0.27615 D18 D5 D14 A6 A17 1 0.25002 -0.24840 0.23745 -0.20073 -0.19738 RFO step: Lambda0=1.088378448D-03 Lambda=-2.13479831D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04507655 RMS(Int)= 0.00157458 Iteration 2 RMS(Cart)= 0.00182135 RMS(Int)= 0.00070212 Iteration 3 RMS(Cart)= 0.00000552 RMS(Int)= 0.00070211 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00070211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60741 0.00818 0.00000 -0.00028 -0.00068 2.60673 R2 2.04333 0.00055 0.00000 0.00077 0.00077 2.04410 R3 4.54938 -0.00651 0.00000 -0.04308 -0.04309 4.50629 R4 2.05088 0.00040 0.00000 -0.00046 -0.00046 2.05042 R5 2.62024 0.00642 0.00000 -0.01570 -0.01486 2.60539 R6 2.04644 0.00086 0.00000 -0.00254 -0.00254 2.04389 R7 2.04221 0.00388 0.00000 0.00887 0.00937 2.05158 R8 2.04997 0.00089 0.00000 -0.00440 -0.00440 2.04556 R9 2.04423 0.00407 0.00000 0.00716 0.00749 2.05172 R10 2.61261 0.00810 0.00000 -0.00393 -0.00441 2.60821 R11 2.05443 0.00008 0.00000 -0.00356 -0.00356 2.05087 R12 2.04605 0.00034 0.00000 -0.00150 -0.00150 2.04456 R13 4.52846 -0.00618 0.00000 -0.03848 -0.03832 4.49014 R14 2.65500 -0.00113 0.00000 0.02048 0.01964 2.67464 R15 2.05745 0.00005 0.00000 0.00197 0.00197 2.05942 R16 2.05885 -0.00002 0.00000 0.00066 0.00066 2.05951 A1 2.11345 -0.00077 0.00000 -0.00219 -0.00242 2.11103 A2 1.58596 -0.00034 0.00000 -0.01250 -0.01230 1.57366 A3 2.12089 0.00062 0.00000 0.00746 0.00711 2.12801 A4 1.46414 0.00190 0.00000 0.04587 0.04592 1.51006 A5 1.97998 -0.00019 0.00000 -0.00005 0.00034 1.98032 A6 2.00848 -0.00082 0.00000 -0.04462 -0.04481 1.96367 A7 2.09931 0.00087 0.00000 0.02229 0.02175 2.12106 A8 2.12978 -0.00373 0.00000 -0.04459 -0.04493 2.08485 A9 1.98611 0.00115 0.00000 0.01142 0.01145 1.99756 A10 2.09163 0.00095 0.00000 0.02840 0.02807 2.11969 A11 2.11947 -0.00372 0.00000 -0.03352 -0.03393 2.08554 A12 1.98155 0.00109 0.00000 0.01661 0.01675 1.99831 A13 2.11088 0.00063 0.00000 0.01774 0.01675 2.12763 A14 2.10619 -0.00042 0.00000 0.00432 0.00375 2.10994 A15 1.58405 0.00000 0.00000 -0.01095 -0.01111 1.57294 A16 1.97752 -0.00034 0.00000 0.00202 0.00184 1.97936 A17 2.04303 -0.00121 0.00000 -0.07014 -0.06979 1.97324 A18 1.47863 0.00142 0.00000 0.02865 0.02863 1.50727 A19 2.08795 0.00134 0.00000 0.02965 0.02874 2.11669 A20 2.10289 -0.00072 0.00000 -0.01029 -0.00997 2.09292 A21 2.07517 -0.00065 0.00000 -0.01571 -0.01534 2.05983 A22 2.09333 0.00103 0.00000 0.02410 0.02332 2.11665 A23 2.10110 -0.00053 0.00000 -0.00808 -0.00769 2.09341 A24 2.07352 -0.00056 0.00000 -0.01423 -0.01390 2.05963 A25 1.03290 -0.00301 0.00000 0.06600 0.06868 1.10158 A26 1.06446 -0.00309 0.00000 0.04239 0.04447 1.10892 D1 -2.95248 -0.00008 0.00000 -0.01334 -0.01343 -2.96591 D2 0.00027 -0.00051 0.00000 -0.00392 -0.00392 -0.00366 D3 -1.49712 0.00198 0.00000 0.03283 0.03289 -1.46423 D4 1.45562 0.00155 0.00000 0.04226 0.04240 1.49802 D5 0.60485 0.00096 0.00000 -0.02834 -0.02831 0.57654 D6 -2.72559 0.00053 0.00000 -0.01891 -0.01881 -2.74440 D7 1.91519 0.00067 0.00000 0.03260 0.03340 1.94859 D8 -2.25292 -0.00016 0.00000 0.02969 0.03027 -2.22265 D9 -0.27967 0.00045 0.00000 0.04717 0.04654 -0.23312 D10 0.03294 -0.00025 0.00000 -0.02677 -0.02682 0.00611 D11 2.70152 -0.00406 0.00000 0.00609 0.00504 2.70657 D12 -2.69679 0.00443 0.00000 0.00186 0.00283 -2.69396 D13 -0.02821 0.00062 0.00000 0.03471 0.03470 0.00649 D14 -1.99293 -0.00263 0.00000 0.01758 0.01558 -1.97735 D15 1.53610 0.00174 0.00000 0.04106 0.03979 1.57589 D16 2.03157 0.00134 0.00000 -0.06358 -0.06136 1.97021 D17 -1.55563 -0.00218 0.00000 -0.02858 -0.02756 -1.58320 D18 -0.63271 -0.00061 0.00000 0.05746 0.05774 -0.57497 D19 2.70905 -0.00030 0.00000 0.03814 0.03841 2.74747 D20 2.97806 -0.00018 0.00000 -0.00315 -0.00316 2.97490 D21 0.03663 0.00012 0.00000 -0.02247 -0.02249 0.01415 D22 1.50657 -0.00185 0.00000 -0.02978 -0.02971 1.47686 D23 -1.43485 -0.00154 0.00000 -0.04910 -0.04904 -1.48389 D24 -1.94077 -0.00035 0.00000 -0.02157 -0.02263 -1.96340 D25 0.25395 -0.00007 0.00000 -0.03445 -0.03357 0.22037 D26 2.23507 0.00013 0.00000 -0.02587 -0.02628 2.20879 D27 0.00869 -0.00002 0.00000 -0.00846 -0.00825 0.00044 D28 -2.94703 0.00040 0.00000 -0.01832 -0.01814 -2.96517 D29 2.95329 -0.00033 0.00000 0.01106 0.01122 2.96451 D30 -0.00242 0.00009 0.00000 0.00121 0.00132 -0.00110 Item Value Threshold Converged? Maximum Force 0.008185 0.000450 NO RMS Force 0.002421 0.000300 NO Maximum Displacement 0.134558 0.001800 NO RMS Displacement 0.045188 0.001200 NO Predicted change in Energy=-5.423091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.729646 -1.038729 -1.021558 2 6 0 -1.036018 -1.870299 -0.156311 3 6 0 -1.516343 -1.049378 0.841798 4 6 0 -0.277186 0.659448 1.031229 5 6 0 0.957970 0.053845 1.143466 6 6 0 1.457948 -0.790228 0.123271 7 1 0 1.037062 -1.804135 -1.721347 8 1 0 -1.505608 -1.911354 -1.129769 9 1 0 -2.384191 -0.421071 0.687523 10 1 0 -0.677399 0.972682 0.072303 11 1 0 1.492932 0.082127 2.092505 12 1 0 2.355262 -1.371724 0.334116 13 1 0 -0.720718 1.176558 1.871736 14 1 0 -1.320423 -1.299366 1.880028 15 1 0 -0.472978 -2.759842 0.108885 16 1 0 0.074453 -0.292141 -1.458171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.134885 0.000000 3 C 2.918334 1.378711 0.000000 4 C 2.848061 2.895807 2.119311 0.000000 5 C 2.435812 3.060677 2.725863 1.380204 0.000000 6 C 1.379424 2.732140 3.070806 2.436522 1.415357 7 H 1.081691 2.598341 3.695842 3.920862 3.415479 8 H 2.401988 1.081582 2.151788 3.576025 3.885721 9 H 3.605335 2.151718 1.082466 2.392723 3.406387 10 H 2.687393 2.874615 2.320490 1.085276 2.160112 11 H 3.396515 3.907011 3.449683 2.143112 1.089798 12 H 2.142747 3.462640 3.918032 3.397265 2.154001 13 H 3.922016 3.673654 2.578485 1.081932 2.146825 14 H 3.562291 2.133900 1.085726 2.376080 2.750414 15 H 2.384625 1.085647 2.133414 3.546913 3.321867 16 H 1.085036 2.327782 2.897222 2.688175 2.769265 6 7 8 9 10 6 C 0.000000 7 H 2.146571 0.000000 8 H 3.407301 2.612783 0.000000 9 H 3.900858 4.406869 2.509064 0.000000 10 H 2.769505 3.723878 3.232425 2.287833 0.000000 11 H 2.154092 4.279167 4.832004 4.154428 3.095907 12 H 1.089846 2.479830 4.164190 4.846757 3.842111 13 H 3.416426 4.988443 4.377247 2.592667 1.811464 14 H 3.326374 4.333870 3.076963 1.823479 2.973811 15 H 2.758271 2.557997 1.822229 3.075289 3.738296 16 H 2.159424 1.811630 2.286109 3.265816 2.123066 11 12 13 14 15 11 H 0.000000 12 H 2.439104 0.000000 13 H 2.479267 4.280148 0.000000 14 H 3.141439 3.988200 2.547532 0.000000 15 H 3.984513 3.158567 4.320216 2.447059 0.000000 16 H 3.841805 3.095139 3.725273 3.755497 2.974037 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481245 -1.401353 0.501770 2 6 0 1.417671 -0.776342 -0.247371 3 6 0 1.505725 0.599552 -0.249900 4 6 0 -0.286193 1.440014 0.507816 5 6 0 -1.213548 0.786815 -0.278509 6 6 0 -1.310074 -0.625244 -0.281497 7 1 0 -0.445491 -2.475505 0.379407 8 1 0 1.920586 -1.373885 0.500852 9 1 0 2.086282 1.129693 0.494167 10 1 0 0.020457 1.053140 1.474313 11 1 0 -1.771053 1.339681 -1.034278 12 1 0 -1.938320 -1.093676 -1.038889 13 1 0 -0.111350 2.501711 0.394651 14 1 0 1.360875 1.142724 -1.178761 15 1 0 1.210548 -1.299711 -1.175711 16 1 0 -0.126547 -1.064827 1.470400 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3712121 3.8419900 2.4289530 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.7933872544 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000217 -0.003013 -0.001636 Ang= 0.39 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) = 0.113042427604 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002616125 0.003004642 0.002351329 2 6 -0.002402673 -0.003582556 0.002562052 3 6 -0.001236132 -0.003630776 0.001067918 4 6 0.004522237 0.000194272 -0.001077625 5 6 -0.002735285 0.000725288 -0.001218033 6 6 -0.002552174 0.000020391 -0.001729834 7 1 -0.000442524 -0.000123918 0.000237564 8 1 0.001202545 0.001127363 -0.000436335 9 1 0.001303439 0.000998982 -0.000242519 10 1 0.000160537 -0.000090036 -0.000044978 11 1 0.000017021 -0.000155215 0.000012568 12 1 -0.000096687 -0.000171284 0.000204626 13 1 -0.000173000 -0.000319962 -0.000066299 14 1 -0.000617237 0.001611276 -0.000021055 15 1 0.000610110 0.000544292 -0.001856026 16 1 -0.000176302 -0.000152759 0.000256648 ------------------------------------------------------------------- Cartesian Forces: Max 0.004522237 RMS 0.001557847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003825218 RMS 0.001076135 Search for a saddle point. Step number 9 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.05988 0.00720 0.01231 0.01484 0.01799 Eigenvalues --- 0.01876 0.02107 0.02224 0.02307 0.02798 Eigenvalues --- 0.03321 0.03426 0.04270 0.04457 0.06389 Eigenvalues --- 0.06456 0.07061 0.07224 0.08569 0.08973 Eigenvalues --- 0.09067 0.09876 0.10868 0.11332 0.11722 Eigenvalues --- 0.13311 0.14392 0.18617 0.24685 0.24791 Eigenvalues --- 0.26237 0.26295 0.26766 0.27490 0.27662 Eigenvalues --- 0.27988 0.28030 0.28314 0.40428 0.66853 Eigenvalues --- 0.69120 0.75900 Eigenvectors required to have negative eigenvalues: A25 A26 D18 D16 D11 1 0.38844 0.33711 0.31455 -0.28151 0.26711 D5 A17 D12 D19 A6 1 -0.25643 -0.25212 -0.22809 0.22035 -0.20681 RFO step: Lambda0=1.201452097D-04 Lambda=-4.29391708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01710608 RMS(Int)= 0.00021068 Iteration 2 RMS(Cart)= 0.00022359 RMS(Int)= 0.00008299 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00008299 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60673 -0.00343 0.00000 0.00040 0.00034 2.60707 R2 2.04410 -0.00019 0.00000 -0.00005 -0.00005 2.04404 R3 4.50629 0.00138 0.00000 0.00194 0.00198 4.50827 R4 2.05042 -0.00010 0.00000 0.00069 0.00069 2.05111 R5 2.60539 -0.00026 0.00000 0.00754 0.00764 2.61302 R6 2.04389 -0.00017 0.00000 0.00179 0.00179 2.04569 R7 2.05158 -0.00190 0.00000 -0.00322 -0.00320 2.04837 R8 2.04556 -0.00043 0.00000 0.00130 0.00130 2.04687 R9 2.05172 -0.00167 0.00000 -0.00168 -0.00160 2.05012 R10 2.60821 -0.00383 0.00000 0.00066 0.00062 2.60883 R11 2.05087 -0.00005 0.00000 0.00121 0.00121 2.05208 R12 2.04456 -0.00013 0.00000 0.00050 0.00050 2.04506 R13 4.49014 0.00175 0.00000 -0.00181 -0.00184 4.48831 R14 2.67464 -0.00172 0.00000 -0.01043 -0.01053 2.66410 R15 2.05942 0.00002 0.00000 -0.00047 -0.00047 2.05895 R16 2.05951 0.00005 0.00000 -0.00024 -0.00024 2.05927 A1 2.11103 0.00024 0.00000 0.00043 0.00040 2.11143 A2 1.57366 0.00079 0.00000 0.00603 0.00604 1.57970 A3 2.12801 -0.00022 0.00000 -0.00277 -0.00285 2.12515 A4 1.51006 -0.00147 0.00000 -0.01783 -0.01783 1.49223 A5 1.98032 0.00006 0.00000 -0.00106 -0.00100 1.97932 A6 1.96367 0.00043 0.00000 0.01991 0.01990 1.98357 A7 2.12106 -0.00056 0.00000 -0.01144 -0.01153 2.10954 A8 2.08485 0.00216 0.00000 0.02384 0.02379 2.10865 A9 1.99756 -0.00062 0.00000 -0.00703 -0.00703 1.99053 A10 2.11969 -0.00050 0.00000 -0.01166 -0.01171 2.10798 A11 2.08554 0.00189 0.00000 0.01778 0.01782 2.10336 A12 1.99831 -0.00055 0.00000 -0.00641 -0.00642 1.99188 A13 2.12763 -0.00047 0.00000 -0.00384 -0.00389 2.12375 A14 2.10994 0.00036 0.00000 -0.00034 -0.00041 2.10953 A15 1.57294 0.00064 0.00000 0.00561 0.00556 1.57850 A16 1.97936 0.00011 0.00000 -0.00154 -0.00154 1.97782 A17 1.97324 0.00043 0.00000 0.01852 0.01853 1.99176 A18 1.50727 -0.00104 0.00000 -0.00988 -0.00984 1.49743 A19 2.11669 -0.00102 0.00000 -0.01120 -0.01125 2.10544 A20 2.09292 0.00061 0.00000 0.00379 0.00382 2.09674 A21 2.05983 0.00049 0.00000 0.00730 0.00732 2.06715 A22 2.11665 -0.00069 0.00000 -0.01005 -0.01013 2.10652 A23 2.09341 0.00037 0.00000 0.00321 0.00324 2.09665 A24 2.05963 0.00040 0.00000 0.00656 0.00660 2.06623 A25 1.10158 0.00084 0.00000 -0.01349 -0.01321 1.08837 A26 1.10892 0.00030 0.00000 -0.01614 -0.01589 1.09303 D1 -2.96591 -0.00053 0.00000 -0.00132 -0.00133 -2.96724 D2 -0.00366 0.00003 0.00000 -0.00253 -0.00254 -0.00620 D3 -1.46423 -0.00178 0.00000 -0.01851 -0.01852 -1.48275 D4 1.49802 -0.00122 0.00000 -0.01972 -0.01973 1.47829 D5 0.57654 -0.00077 0.00000 0.00913 0.00913 0.58567 D6 -2.74440 -0.00021 0.00000 0.00792 0.00792 -2.73648 D7 1.94859 0.00000 0.00000 -0.00864 -0.00850 1.94009 D8 -2.22265 0.00023 0.00000 -0.00803 -0.00795 -2.23060 D9 -0.23312 -0.00028 0.00000 -0.01444 -0.01457 -0.24770 D10 0.00611 0.00018 0.00000 0.00833 0.00831 0.01442 D11 2.70657 0.00228 0.00000 0.00616 0.00600 2.71257 D12 -2.69396 -0.00227 0.00000 -0.00424 -0.00414 -2.69811 D13 0.00649 -0.00017 0.00000 -0.00641 -0.00645 0.00004 D14 -1.97735 0.00143 0.00000 -0.00128 -0.00154 -1.97889 D15 1.57589 -0.00081 0.00000 -0.01122 -0.01143 1.56446 D16 1.97021 -0.00091 0.00000 0.01359 0.01379 1.98400 D17 -1.58320 0.00101 0.00000 0.00974 0.00983 -1.57337 D18 -0.57497 0.00050 0.00000 -0.01386 -0.01385 -0.58882 D19 2.74747 -0.00008 0.00000 -0.01391 -0.01390 2.73357 D20 2.97490 0.00047 0.00000 0.00334 0.00332 2.97822 D21 0.01415 -0.00011 0.00000 0.00328 0.00327 0.01742 D22 1.47686 0.00132 0.00000 0.01148 0.01144 1.48831 D23 -1.48389 0.00074 0.00000 0.01143 0.01139 -1.47249 D24 -1.96340 0.00037 0.00000 0.01328 0.01312 -1.95028 D25 0.22037 0.00030 0.00000 0.01747 0.01752 0.23790 D26 2.20879 0.00001 0.00000 0.01368 0.01361 2.22240 D27 0.00044 -0.00018 0.00000 0.00133 0.00131 0.00176 D28 -2.96517 -0.00073 0.00000 0.00281 0.00280 -2.96237 D29 2.96451 0.00040 0.00000 0.00108 0.00105 2.96556 D30 -0.00110 -0.00015 0.00000 0.00255 0.00254 0.00144 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.001076 0.000300 NO Maximum Displacement 0.049767 0.001800 NO RMS Displacement 0.017153 0.001200 NO Predicted change in Energy=-1.556000D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.714004 -1.029710 -1.012019 2 6 0 -1.022702 -1.881410 -0.147836 3 6 0 -1.502266 -1.052734 0.849820 4 6 0 -0.278872 0.650706 1.019836 5 6 0 0.957944 0.050202 1.144530 6 6 0 1.453660 -0.791339 0.127888 7 1 0 1.010727 -1.792933 -1.718728 8 1 0 -1.488254 -1.901225 -1.124944 9 1 0 -2.361844 -0.416837 0.676658 10 1 0 -0.664225 0.967905 0.055420 11 1 0 1.488577 0.083090 2.095565 12 1 0 2.348592 -1.378641 0.332006 13 1 0 -0.729133 1.172953 1.853909 14 1 0 -1.330314 -1.291278 1.894085 15 1 0 -0.468599 -2.780619 0.095777 16 1 0 0.067113 -0.271739 -1.442262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.118573 0.000000 3 C 2.894620 1.382752 0.000000 4 C 2.817452 2.885888 2.104116 0.000000 5 C 2.424133 3.053570 2.712186 1.380531 0.000000 6 C 1.379602 2.719678 3.054015 2.424197 1.409782 7 H 1.081662 2.571062 3.668850 3.890266 3.405610 8 H 2.371125 1.082531 2.149379 3.546131 3.865549 9 H 3.562034 2.148968 1.083155 2.365627 3.384970 10 H 2.651302 2.878961 2.327309 1.085915 2.158651 11 H 3.390482 3.898542 3.433237 2.145519 1.089550 12 H 2.144769 3.442187 3.899161 3.390417 2.153066 13 H 3.892032 3.663645 2.561174 1.082199 2.147095 14 H 3.562737 2.147632 1.084878 2.375109 2.756361 15 H 2.385674 1.083953 2.150031 3.558633 3.338930 16 H 1.085402 2.335440 2.885575 2.651893 2.754764 6 7 8 9 10 6 C 0.000000 7 H 2.146945 0.000000 8 H 3.384715 2.570838 0.000000 9 H 3.872915 4.359558 2.492457 0.000000 10 H 2.754202 3.684466 3.210015 2.277138 0.000000 11 H 2.153508 4.277457 4.813596 4.133880 3.095100 12 H 1.089721 2.483350 4.137292 4.819965 3.828818 13 H 3.406197 4.958561 4.347459 2.564975 1.811304 14 H 3.334652 4.334114 3.084075 1.819569 2.988022 15 H 2.766468 2.540935 1.817468 3.083710 3.753842 16 H 2.158210 1.811318 2.274881 3.226563 2.077167 11 12 13 14 15 11 H 0.000000 12 H 2.446718 0.000000 13 H 2.482828 4.277758 0.000000 14 H 3.142551 3.997759 2.536822 0.000000 15 H 4.003813 3.155616 4.334701 2.488896 0.000000 16 H 3.829189 3.094901 3.685904 3.758121 2.991159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.418030 -1.401110 0.508494 2 6 0 1.439434 -0.725642 -0.254345 3 6 0 1.469794 0.656776 -0.253116 4 6 0 -0.338506 1.415219 0.509851 5 6 0 -1.241032 0.736715 -0.284470 6 6 0 -1.279548 -0.672540 -0.285404 7 1 0 -0.330290 -2.473391 0.396665 8 1 0 1.950628 -1.293083 0.512834 9 1 0 2.017171 1.198482 0.508565 10 1 0 -0.035418 1.035526 1.481027 11 1 0 -1.814854 1.271965 -1.040351 12 1 0 -1.881000 -1.173857 -1.043314 13 1 0 -0.200321 2.483459 0.405332 14 1 0 1.324282 1.211767 -1.173861 15 1 0 1.270301 -1.276543 -1.172417 16 1 0 -0.093167 -1.040837 1.479456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4048778 3.8682284 2.4577784 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0654043580 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999810 0.000686 0.000466 -0.019480 Ang= 2.23 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) = 0.112861374990 A.U. after 14 cycles NFock= 13 Conv=0.62D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001767198 -0.001016583 -0.000214495 2 6 0.001370273 0.000151047 -0.000956780 3 6 0.000421612 0.000557371 0.001125390 4 6 -0.001448418 -0.000421349 -0.000119939 5 6 0.000723549 -0.000185109 0.000043210 6 6 0.000629207 0.000032671 0.000862223 7 1 0.000089705 0.000012549 -0.000122743 8 1 -0.000184448 -0.000040917 -0.000061260 9 1 0.000142592 0.000064199 0.000005875 10 1 0.000117874 0.000184575 0.000016741 11 1 0.000019011 -0.000004866 0.000013918 12 1 0.000022909 -0.000030889 0.000009527 13 1 -0.000070081 -0.000117675 -0.000018270 14 1 -0.000108386 0.000121547 -0.000602757 15 1 0.000014317 0.000637559 0.000109620 16 1 0.000027482 0.000055870 -0.000090258 ------------------------------------------------------------------- Cartesian Forces: Max 0.001767198 RMS 0.000535031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001257079 RMS 0.000371061 Search for a saddle point. Step number 10 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08459 0.00725 0.01245 0.01509 0.01801 Eigenvalues --- 0.01888 0.02179 0.02277 0.02586 0.02811 Eigenvalues --- 0.03308 0.03385 0.04364 0.04445 0.06377 Eigenvalues --- 0.06430 0.06714 0.07139 0.08585 0.08962 Eigenvalues --- 0.09053 0.09824 0.10863 0.11333 0.11715 Eigenvalues --- 0.13723 0.14355 0.19499 0.24673 0.24770 Eigenvalues --- 0.26235 0.26291 0.26757 0.27440 0.27661 Eigenvalues --- 0.27990 0.28030 0.28333 0.40425 0.66900 Eigenvalues --- 0.69122 0.75979 Eigenvectors required to have negative eigenvalues: A25 A26 D16 D18 D5 1 0.38086 0.36783 -0.28915 0.28619 -0.24422 A17 D11 A6 D19 D14 1 -0.24320 0.23220 -0.22920 0.21511 0.20854 RFO step: Lambda0=4.576584049D-05 Lambda=-5.01246823D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00372026 RMS(Int)= 0.00002070 Iteration 2 RMS(Cart)= 0.00001942 RMS(Int)= 0.00001216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60707 0.00098 0.00000 -0.00024 -0.00025 2.60682 R2 2.04404 0.00010 0.00000 0.00003 0.00003 2.04407 R3 4.50827 -0.00126 0.00000 -0.00933 -0.00933 4.49895 R4 2.05111 0.00006 0.00000 0.00040 0.00040 2.05151 R5 2.61302 0.00065 0.00000 -0.00120 -0.00119 2.61183 R6 2.04569 0.00014 0.00000 -0.00029 -0.00029 2.04540 R7 2.04837 -0.00015 0.00000 -0.00111 -0.00111 2.04726 R8 2.04687 -0.00008 0.00000 -0.00067 -0.00067 2.04620 R9 2.05012 -0.00051 0.00000 -0.00346 -0.00345 2.04667 R10 2.60883 0.00072 0.00000 -0.00089 -0.00090 2.60793 R11 2.05208 0.00000 0.00000 -0.00020 -0.00020 2.05188 R12 2.04506 -0.00004 0.00000 -0.00054 -0.00054 2.04452 R13 4.48831 -0.00083 0.00000 -0.00182 -0.00182 4.48649 R14 2.66410 -0.00012 0.00000 0.00253 0.00252 2.66662 R15 2.05895 0.00002 0.00000 0.00007 0.00007 2.05902 R16 2.05927 0.00004 0.00000 -0.00015 -0.00015 2.05913 A1 2.11143 -0.00007 0.00000 0.00158 0.00158 2.11301 A2 1.57970 -0.00011 0.00000 -0.00439 -0.00439 1.57531 A3 2.12515 0.00008 0.00000 -0.00007 -0.00007 2.12508 A4 1.49223 0.00010 0.00000 0.00631 0.00632 1.49854 A5 1.97932 -0.00004 0.00000 -0.00092 -0.00091 1.97841 A6 1.98357 0.00008 0.00000 -0.00251 -0.00251 1.98105 A7 2.10954 0.00001 0.00000 0.00244 0.00243 2.11197 A8 2.10865 -0.00057 0.00000 -0.00596 -0.00596 2.10269 A9 1.99053 0.00034 0.00000 0.00608 0.00608 1.99660 A10 2.10798 -0.00005 0.00000 0.00228 0.00222 2.11020 A11 2.10336 -0.00013 0.00000 -0.00032 -0.00036 2.10301 A12 1.99188 0.00007 0.00000 0.00482 0.00476 1.99665 A13 2.12375 0.00001 0.00000 0.00083 0.00081 2.12455 A14 2.10953 0.00000 0.00000 0.00228 0.00226 2.11179 A15 1.57850 -0.00009 0.00000 -0.00346 -0.00346 1.57503 A16 1.97782 -0.00002 0.00000 0.00075 0.00074 1.97856 A17 1.99176 0.00016 0.00000 -0.00540 -0.00540 1.98637 A18 1.49743 -0.00005 0.00000 -0.00006 -0.00005 1.49738 A19 2.10544 -0.00023 0.00000 0.00058 0.00057 2.10602 A20 2.09674 0.00013 0.00000 0.00067 0.00067 2.09741 A21 2.06715 0.00009 0.00000 -0.00077 -0.00077 2.06638 A22 2.10652 -0.00028 0.00000 -0.00077 -0.00077 2.10575 A23 2.09665 0.00013 0.00000 0.00101 0.00101 2.09766 A24 2.06623 0.00014 0.00000 -0.00008 -0.00007 2.06615 A25 1.08837 -0.00114 0.00000 0.00509 0.00511 1.09349 A26 1.09303 -0.00113 0.00000 0.00261 0.00261 1.09564 D1 -2.96724 -0.00004 0.00000 -0.00461 -0.00460 -2.97184 D2 -0.00620 -0.00007 0.00000 -0.00356 -0.00356 -0.00975 D3 -1.48275 0.00001 0.00000 0.00005 0.00006 -1.48270 D4 1.47829 -0.00002 0.00000 0.00110 0.00111 1.47939 D5 0.58567 0.00006 0.00000 -0.00615 -0.00615 0.57952 D6 -2.73648 0.00003 0.00000 -0.00510 -0.00510 -2.74158 D7 1.94009 0.00009 0.00000 0.00728 0.00730 1.94739 D8 -2.23060 0.00003 0.00000 0.00902 0.00902 -2.22158 D9 -0.24770 0.00004 0.00000 0.01055 0.01054 -0.23715 D10 0.01442 -0.00018 0.00000 -0.00842 -0.00842 0.00600 D11 2.71257 -0.00047 0.00000 0.01055 0.01055 2.72312 D12 -2.69811 0.00033 0.00000 -0.01690 -0.01689 -2.71500 D13 0.00004 0.00004 0.00000 0.00208 0.00208 0.00212 D14 -1.97889 -0.00090 0.00000 0.00047 0.00045 -1.97844 D15 1.56446 -0.00036 0.00000 -0.00687 -0.00688 1.55757 D16 1.98400 0.00072 0.00000 -0.00606 -0.00606 1.97794 D17 -1.57337 0.00042 0.00000 0.01122 0.01124 -1.56213 D18 -0.58882 -0.00016 0.00000 0.00915 0.00915 -0.57967 D19 2.73357 -0.00009 0.00000 0.00617 0.00617 2.73974 D20 2.97822 -0.00013 0.00000 -0.00186 -0.00187 2.97635 D21 0.01742 -0.00006 0.00000 -0.00485 -0.00485 0.01257 D22 1.48831 -0.00002 0.00000 0.00037 0.00037 1.48867 D23 -1.47249 0.00005 0.00000 -0.00261 -0.00261 -1.47510 D24 -1.95028 -0.00006 0.00000 -0.00221 -0.00223 -1.95251 D25 0.23790 -0.00004 0.00000 -0.00495 -0.00494 0.23295 D26 2.22240 -0.00007 0.00000 -0.00477 -0.00478 2.21762 D27 0.00176 -0.00001 0.00000 -0.00183 -0.00183 -0.00007 D28 -2.96237 0.00002 0.00000 -0.00297 -0.00297 -2.96534 D29 2.96556 -0.00007 0.00000 0.00125 0.00125 2.96681 D30 0.00144 -0.00004 0.00000 0.00010 0.00010 0.00154 Item Value Threshold Converged? Maximum Force 0.001257 0.000450 NO RMS Force 0.000371 0.000300 NO Maximum Displacement 0.010301 0.001800 NO RMS Displacement 0.003716 0.001200 NO Predicted change in Energy=-2.194856D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712750 -1.030542 -1.012037 2 6 0 -1.022596 -1.881176 -0.147893 3 6 0 -1.504508 -1.055001 0.849830 4 6 0 -0.278228 0.652152 1.019953 5 6 0 0.956587 0.048782 1.145397 6 6 0 1.452664 -0.793699 0.127861 7 1 0 1.009554 -1.790445 -1.722303 8 1 0 -1.483449 -1.900273 -1.127073 9 1 0 -2.358063 -0.411954 0.675495 10 1 0 -0.665964 0.964039 0.054880 11 1 0 1.487969 0.081345 2.096064 12 1 0 2.347576 -1.380876 0.332017 13 1 0 -0.730836 1.173447 1.852978 14 1 0 -1.327474 -1.290850 1.891958 15 1 0 -0.463865 -2.775289 0.101228 16 1 0 0.062292 -0.273271 -1.438650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117014 0.000000 3 C 2.895406 1.382120 0.000000 4 C 2.818241 2.887161 2.108809 0.000000 5 C 2.424648 3.051966 2.713426 1.380058 0.000000 6 C 1.379470 2.717638 3.055223 2.425346 1.411115 7 H 1.081676 2.572281 3.671138 3.891611 3.407237 8 H 2.364943 1.082379 2.150134 3.546429 3.862216 9 H 3.558133 2.149431 1.082802 2.361502 3.379348 10 H 2.649060 2.874640 2.326290 1.085808 2.158610 11 H 3.390804 3.897405 3.435011 2.145527 1.089585 12 H 2.145198 3.440737 3.900369 3.391358 2.154150 13 H 3.892277 3.663241 2.563368 1.081912 2.147775 14 H 3.558576 2.145327 1.083050 2.374146 2.751163 15 H 2.380740 1.083365 2.145399 3.553290 3.329166 16 H 1.085611 2.329891 2.881510 2.648979 2.753321 6 7 8 9 10 6 C 0.000000 7 H 2.147780 0.000000 8 H 3.379368 2.565428 0.000000 9 H 3.868757 4.357811 2.495856 0.000000 10 H 2.753826 3.681430 3.204619 2.267536 0.000000 11 H 2.154245 4.279300 4.810899 4.129568 3.095967 12 H 1.089644 2.485615 4.132248 4.816621 3.828428 13 H 3.407839 4.959461 4.346826 2.558874 1.811413 14 H 3.329920 4.332918 3.083873 1.820538 2.982780 15 H 2.756898 2.542861 1.820420 3.082714 3.745072 16 H 2.158226 1.810961 2.265730 3.216669 2.071697 11 12 13 14 15 11 H 0.000000 12 H 2.447218 0.000000 13 H 2.484929 4.279546 0.000000 14 H 3.138678 3.993434 2.535796 0.000000 15 H 3.993668 3.146720 4.328097 2.481148 0.000000 16 H 3.827860 3.095896 3.681964 3.749648 2.984653 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.417121 -1.401030 0.508948 2 6 0 1.438300 -0.725659 -0.254619 3 6 0 1.471939 0.656051 -0.254758 4 6 0 -0.339954 1.416153 0.510987 5 6 0 -1.240111 0.737115 -0.284741 6 6 0 -1.278660 -0.673474 -0.285626 7 1 0 -0.330664 -2.473917 0.401881 8 1 0 1.945470 -1.295671 0.513112 9 1 0 2.011570 1.199309 0.510832 10 1 0 -0.031996 1.033605 1.479387 11 1 0 -1.814850 1.271636 -1.040490 12 1 0 -1.880644 -1.174697 -1.043066 13 1 0 -0.199113 2.483796 0.406898 14 1 0 1.320396 1.209392 -1.173369 15 1 0 1.261878 -1.271065 -1.173904 16 1 0 -0.088399 -1.037323 1.477561 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4027411 3.8699438 2.4585903 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0864716979 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000055 -0.000186 0.000016 Ang= 0.02 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) = 0.112870807007 A.U. after 13 cycles NFock= 12 Conv=0.64D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000370788 -0.000140467 -0.000061586 2 6 0.000240109 0.000105664 0.000155921 3 6 0.000289199 0.000092186 -0.000399358 4 6 -0.000122996 -0.000121849 0.000016360 5 6 0.000337863 0.000260864 -0.000122638 6 6 0.000136960 0.000144812 0.000265798 7 1 0.000088157 -0.000062526 0.000028035 8 1 -0.000320947 -0.000266511 0.000055471 9 1 -0.000219850 -0.000220614 0.000124425 10 1 0.000166653 0.000290239 0.000006463 11 1 -0.000062803 -0.000075530 0.000004776 12 1 -0.000048700 -0.000031085 0.000019576 13 1 0.000071541 0.000023277 0.000048455 14 1 -0.000325529 -0.000055691 0.000274506 15 1 -0.000010569 -0.000055322 -0.000279899 16 1 0.000151702 0.000112553 -0.000136306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399358 RMS 0.000182537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601096 RMS 0.000170927 Search for a saddle point. Step number 11 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07977 0.00715 0.00964 0.01458 0.01782 Eigenvalues --- 0.01926 0.01968 0.02247 0.02607 0.03118 Eigenvalues --- 0.03375 0.03505 0.04396 0.05077 0.06383 Eigenvalues --- 0.06439 0.07105 0.07182 0.08584 0.09053 Eigenvalues --- 0.09191 0.09766 0.10872 0.11353 0.11742 Eigenvalues --- 0.14019 0.14344 0.20916 0.24679 0.24833 Eigenvalues --- 0.26237 0.26312 0.26767 0.27466 0.27669 Eigenvalues --- 0.28021 0.28033 0.28392 0.40402 0.66910 Eigenvalues --- 0.69138 0.76062 Eigenvectors required to have negative eigenvalues: A26 A25 D16 D18 D5 1 0.37744 0.37395 -0.28419 0.27397 -0.24760 D12 D11 A6 A17 D19 1 -0.23651 0.22716 -0.22471 -0.22328 0.21922 RFO step: Lambda0=1.669584182D-07 Lambda=-1.80289622D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00350761 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00000186 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000186 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60682 0.00039 0.00000 0.00035 0.00035 2.60717 R2 2.04407 0.00005 0.00000 0.00014 0.00014 2.04421 R3 4.49895 0.00010 0.00000 -0.00598 -0.00598 4.49297 R4 2.05151 0.00004 0.00000 0.00012 0.00012 2.05163 R5 2.61183 0.00000 0.00000 -0.00021 -0.00021 2.61162 R6 2.04540 0.00009 0.00000 0.00046 0.00046 2.04586 R7 2.04726 -0.00008 0.00000 -0.00015 -0.00015 2.04711 R8 2.04620 0.00002 0.00000 0.00019 0.00019 2.04639 R9 2.04667 0.00017 0.00000 0.00013 0.00013 2.04680 R10 2.60793 0.00010 0.00000 -0.00018 -0.00018 2.60775 R11 2.05188 0.00002 0.00000 -0.00021 -0.00021 2.05167 R12 2.04452 0.00002 0.00000 -0.00001 -0.00001 2.04450 R13 4.48649 0.00034 0.00000 -0.00194 -0.00194 4.48454 R14 2.66662 0.00003 0.00000 -0.00021 -0.00021 2.66641 R15 2.05902 -0.00003 0.00000 -0.00003 -0.00003 2.05899 R16 2.05913 -0.00002 0.00000 -0.00008 -0.00008 2.05905 A1 2.11301 -0.00007 0.00000 -0.00072 -0.00072 2.11229 A2 1.57531 -0.00007 0.00000 0.00027 0.00027 1.57558 A3 2.12508 0.00000 0.00000 -0.00081 -0.00081 2.12427 A4 1.49854 -0.00005 0.00000 -0.00062 -0.00062 1.49792 A5 1.97841 0.00003 0.00000 0.00034 0.00034 1.97875 A6 1.98105 0.00022 0.00000 0.00329 0.00329 1.98435 A7 2.11197 -0.00006 0.00000 -0.00136 -0.00136 2.11061 A8 2.10269 0.00020 0.00000 0.00258 0.00257 2.10526 A9 1.99660 -0.00019 0.00000 -0.00298 -0.00298 1.99362 A10 2.11020 0.00004 0.00000 -0.00066 -0.00065 2.10955 A11 2.10301 0.00010 0.00000 0.00303 0.00303 2.10603 A12 1.99665 -0.00020 0.00000 -0.00286 -0.00286 1.99378 A13 2.12455 -0.00008 0.00000 -0.00006 -0.00006 2.12449 A14 2.11179 -0.00001 0.00000 -0.00047 -0.00047 2.11132 A15 1.57503 -0.00006 0.00000 0.00091 0.00091 1.57595 A16 1.97856 0.00002 0.00000 0.00048 0.00048 1.97904 A17 1.98637 0.00020 0.00000 0.00078 0.00078 1.98714 A18 1.49738 0.00007 0.00000 -0.00180 -0.00180 1.49557 A19 2.10602 0.00006 0.00000 0.00022 0.00022 2.10624 A20 2.09741 -0.00003 0.00000 -0.00014 -0.00014 2.09727 A21 2.06638 -0.00005 0.00000 -0.00048 -0.00048 2.06590 A22 2.10575 0.00022 0.00000 0.00030 0.00029 2.10604 A23 2.09766 -0.00012 0.00000 -0.00036 -0.00036 2.09730 A24 2.06615 -0.00010 0.00000 -0.00029 -0.00029 2.06586 A25 1.09349 0.00060 0.00000 0.00433 0.00433 1.09781 A26 1.09564 0.00044 0.00000 0.00341 0.00340 1.09904 D1 -2.97184 0.00002 0.00000 -0.00144 -0.00144 -2.97328 D2 -0.00975 -0.00005 0.00000 -0.00376 -0.00376 -0.01351 D3 -1.48270 -0.00008 0.00000 -0.00197 -0.00197 -1.48467 D4 1.47939 -0.00015 0.00000 -0.00429 -0.00429 1.47510 D5 0.57952 0.00014 0.00000 0.00197 0.00197 0.58148 D6 -2.74158 0.00007 0.00000 -0.00035 -0.00035 -2.74193 D7 1.94739 -0.00004 0.00000 0.00041 0.00041 1.94780 D8 -2.22158 -0.00010 0.00000 -0.00031 -0.00031 -2.22190 D9 -0.23715 -0.00007 0.00000 0.00016 0.00015 -0.23700 D10 0.00600 -0.00001 0.00000 -0.00542 -0.00542 0.00058 D11 2.72312 -0.00024 0.00000 -0.00744 -0.00744 2.71568 D12 -2.71500 0.00018 0.00000 0.00017 0.00017 -2.71483 D13 0.00212 -0.00005 0.00000 -0.00185 -0.00185 0.00027 D14 -1.97844 0.00032 0.00000 0.00304 0.00304 -1.97540 D15 1.55757 0.00047 0.00000 0.00802 0.00802 1.56559 D16 1.97794 -0.00024 0.00000 -0.00162 -0.00162 1.97632 D17 -1.56213 -0.00040 0.00000 -0.00312 -0.00313 -1.56526 D18 -0.57967 -0.00026 0.00000 -0.00219 -0.00219 -0.58185 D19 2.73974 -0.00014 0.00000 0.00046 0.00046 2.74020 D20 2.97635 -0.00005 0.00000 -0.00214 -0.00214 2.97420 D21 0.01257 0.00006 0.00000 0.00050 0.00050 0.01307 D22 1.48867 -0.00010 0.00000 -0.00061 -0.00061 1.48806 D23 -1.47510 0.00002 0.00000 0.00203 0.00203 -1.47307 D24 -1.95251 0.00014 0.00000 0.00279 0.00279 -1.94972 D25 0.23295 0.00007 0.00000 0.00346 0.00346 0.23642 D26 2.21762 0.00014 0.00000 0.00327 0.00327 2.22089 D27 -0.00007 -0.00004 0.00000 0.00023 0.00023 0.00016 D28 -2.96534 0.00003 0.00000 0.00252 0.00252 -2.96282 D29 2.96681 -0.00015 0.00000 -0.00233 -0.00233 2.96448 D30 0.00154 -0.00008 0.00000 -0.00004 -0.00004 0.00150 Item Value Threshold Converged? Maximum Force 0.000601 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.014543 0.001800 NO RMS Displacement 0.003506 0.001200 NO Predicted change in Energy=-8.930843D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.712805 -1.029865 -1.011959 2 6 0 -1.023099 -1.882314 -0.148603 3 6 0 -1.505490 -1.055694 0.848364 4 6 0 -0.276592 0.654030 1.020560 5 6 0 0.957807 0.049902 1.145420 6 6 0 1.452977 -0.793076 0.128005 7 1 0 1.010506 -1.789498 -1.722249 8 1 0 -1.490464 -1.907969 -1.124809 9 1 0 -2.361933 -0.416327 0.674022 10 1 0 -0.663698 0.967754 0.055952 11 1 0 1.488512 0.080240 2.096520 12 1 0 2.346236 -1.382366 0.333090 13 1 0 -0.728871 1.173976 1.854596 14 1 0 -1.328251 -1.286851 1.891580 15 1 0 -0.460409 -2.774424 0.098422 16 1 0 0.064372 -0.271128 -1.439206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.117880 0.000000 3 C 2.895221 1.382007 0.000000 4 C 2.818784 2.890892 2.112581 0.000000 5 C 2.424913 3.054822 2.716324 1.379964 0.000000 6 C 1.379653 2.719173 3.056209 2.425320 1.411006 7 H 1.081749 2.573038 3.671070 3.892358 3.407300 8 H 2.374488 1.082620 2.149421 3.555268 3.870559 9 H 3.559912 2.149024 1.082904 2.369473 3.385300 10 H 2.650600 2.879913 2.330424 1.085699 2.158396 11 H 3.390678 3.898767 3.436901 2.145348 1.089569 12 H 2.145113 3.440116 3.899746 3.390981 2.153836 13 H 3.892619 3.666099 2.566528 1.081904 2.147407 14 H 3.558440 2.147101 1.083119 2.373117 2.751314 15 H 2.377575 1.083283 2.146774 3.555056 3.329318 16 H 1.085673 2.333274 2.883225 2.650024 2.753467 6 7 8 9 10 6 C 0.000000 7 H 2.147575 0.000000 8 H 3.387680 2.574066 0.000000 9 H 3.872158 4.359020 2.494042 0.000000 10 H 2.754275 3.683395 3.216756 2.276333 0.000000 11 H 2.153832 4.278716 4.817077 4.134732 3.095741 12 H 1.089603 2.484824 4.137873 4.818332 3.828783 13 H 3.407473 4.959983 4.353764 2.567043 1.811600 14 H 3.330051 4.333844 3.083943 1.818999 2.982349 15 H 2.754571 2.539392 1.818805 3.083461 3.747937 16 H 2.157963 1.811278 2.279387 3.220834 2.073744 11 12 13 14 15 11 H 0.000000 12 H 2.446343 0.000000 13 H 2.484266 4.278569 0.000000 14 H 3.137689 3.992478 2.533040 0.000000 15 H 3.992467 3.141679 4.329675 2.486251 0.000000 16 H 3.827924 3.095608 3.683299 3.750364 2.984323 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.400695 -1.405203 0.509605 2 6 0 1.448093 -0.709719 -0.254400 3 6 0 1.465703 0.672176 -0.254176 4 6 0 -0.358840 1.413270 0.510561 5 6 0 -1.249978 0.722556 -0.285107 6 6 0 -1.270817 -0.688296 -0.285615 7 1 0 -0.302447 -2.477193 0.402997 8 1 0 1.970109 -1.272977 0.508690 9 1 0 2.002807 1.220850 0.509471 10 1 0 -0.047958 1.036030 1.479986 11 1 0 -1.829349 1.249122 -1.042879 12 1 0 -1.864375 -1.196970 -1.044677 13 1 0 -0.230462 2.482268 0.404355 14 1 0 1.305660 1.226848 -1.170621 15 1 0 1.274122 -1.259202 -1.171626 16 1 0 -0.078904 -1.037484 1.479099 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4017308 3.8638135 2.4557117 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0497857616 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.000217 0.000145 -0.005893 Ang= 0.68 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) = 0.112862954568 A.U. after 13 cycles NFock= 12 Conv=0.72D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019706 0.000147926 -0.000053700 2 6 -0.000120549 0.000084715 0.000458217 3 6 0.000107514 -0.000245395 -0.000429568 4 6 0.000196991 0.000076250 0.000023194 5 6 -0.000161685 0.000305673 0.000099397 6 6 -0.000072257 -0.000223169 -0.000212020 7 1 -0.000034695 -0.000074215 0.000057800 8 1 0.000112240 0.000090548 -0.000043989 9 1 0.000035538 -0.000004694 0.000032068 10 1 0.000015494 0.000099025 0.000034167 11 1 -0.000021582 -0.000018053 0.000031767 12 1 0.000024427 -0.000002621 -0.000005130 13 1 0.000010730 0.000009025 0.000002694 14 1 -0.000102987 -0.000148725 0.000109437 15 1 -0.000000901 -0.000020615 -0.000050250 16 1 -0.000007985 -0.000075675 -0.000054083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458217 RMS 0.000136400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329000 RMS 0.000084851 Search for a saddle point. Step number 12 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07723 0.00306 0.00735 0.01403 0.01731 Eigenvalues --- 0.01858 0.02107 0.02269 0.02581 0.03089 Eigenvalues --- 0.03385 0.03481 0.04436 0.05871 0.06439 Eigenvalues --- 0.06609 0.07145 0.07348 0.08574 0.09068 Eigenvalues --- 0.09216 0.09750 0.10897 0.11355 0.11758 Eigenvalues --- 0.14164 0.14364 0.20831 0.24641 0.24907 Eigenvalues --- 0.26237 0.26306 0.26782 0.27492 0.27670 Eigenvalues --- 0.28023 0.28031 0.28414 0.40626 0.66918 Eigenvalues --- 0.69139 0.76114 Eigenvectors required to have negative eigenvalues: A26 A25 D16 D12 D18 1 0.38861 0.36489 -0.27533 -0.26369 0.25736 D5 A6 D19 D11 D14 1 -0.25045 -0.22666 0.22361 0.22101 0.21183 RFO step: Lambda0=7.404268927D-09 Lambda=-8.07192841D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00735323 RMS(Int)= 0.00002384 Iteration 2 RMS(Cart)= 0.00003231 RMS(Int)= 0.00000837 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000837 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60717 -0.00004 0.00000 0.00057 0.00057 2.60774 R2 2.04421 0.00000 0.00000 0.00053 0.00053 2.04474 R3 4.49297 0.00000 0.00000 -0.01047 -0.01047 4.48250 R4 2.05163 -0.00003 0.00000 -0.00007 -0.00007 2.05156 R5 2.61162 -0.00033 0.00000 -0.00193 -0.00193 2.60968 R6 2.04586 -0.00001 0.00000 0.00043 0.00043 2.04629 R7 2.04711 -0.00004 0.00000 -0.00011 -0.00011 2.04700 R8 2.04639 -0.00004 0.00000 -0.00024 -0.00024 2.04615 R9 2.04680 0.00007 0.00000 0.00012 0.00012 2.04692 R10 2.60775 -0.00020 0.00000 -0.00095 -0.00095 2.60680 R11 2.05167 -0.00001 0.00000 -0.00075 -0.00075 2.05093 R12 2.04450 0.00000 0.00000 0.00011 0.00011 2.04461 R13 4.48454 0.00022 0.00000 -0.00055 -0.00055 4.48399 R14 2.66641 0.00027 0.00000 0.00188 0.00188 2.66830 R15 2.05899 0.00002 0.00000 0.00043 0.00043 2.05942 R16 2.05905 0.00002 0.00000 0.00016 0.00016 2.05921 A1 2.11229 -0.00004 0.00000 -0.00120 -0.00120 2.11109 A2 1.57558 -0.00010 0.00000 -0.00408 -0.00409 1.57148 A3 2.12427 0.00010 0.00000 0.00076 0.00076 2.12503 A4 1.49792 -0.00004 0.00000 -0.00213 -0.00212 1.49580 A5 1.97875 -0.00002 0.00000 -0.00087 -0.00087 1.97788 A6 1.98435 0.00004 0.00000 0.00940 0.00940 1.99374 A7 2.11061 -0.00001 0.00000 -0.00016 -0.00016 2.11045 A8 2.10526 0.00003 0.00000 -0.00022 -0.00021 2.10505 A9 1.99362 0.00001 0.00000 0.00058 0.00058 1.99420 A10 2.10955 0.00005 0.00000 0.00168 0.00166 2.11121 A11 2.10603 -0.00008 0.00000 0.00132 0.00133 2.10736 A12 1.99378 0.00002 0.00000 0.00013 0.00011 1.99389 A13 2.12449 -0.00002 0.00000 0.00250 0.00250 2.12699 A14 2.11132 0.00004 0.00000 -0.00070 -0.00071 2.11061 A15 1.57595 -0.00007 0.00000 0.00208 0.00207 1.57801 A16 1.97904 -0.00003 0.00000 -0.00013 -0.00013 1.97890 A17 1.98714 0.00003 0.00000 -0.00453 -0.00453 1.98262 A18 1.49557 0.00009 0.00000 -0.00246 -0.00245 1.49313 A19 2.10624 -0.00002 0.00000 0.00191 0.00191 2.10815 A20 2.09727 0.00000 0.00000 -0.00087 -0.00087 2.09640 A21 2.06590 0.00001 0.00000 -0.00178 -0.00178 2.06412 A22 2.10604 0.00010 0.00000 0.00123 0.00122 2.10726 A23 2.09730 -0.00006 0.00000 -0.00078 -0.00078 2.09652 A24 2.06586 -0.00004 0.00000 -0.00150 -0.00151 2.06435 A25 1.09781 0.00009 0.00000 0.00729 0.00727 1.10509 A26 1.09904 -0.00007 0.00000 -0.00295 -0.00298 1.09606 D1 -2.97328 0.00009 0.00000 0.00009 0.00010 -2.97318 D2 -0.01351 0.00005 0.00000 -0.00683 -0.00683 -0.02034 D3 -1.48467 -0.00002 0.00000 -0.00480 -0.00479 -1.48946 D4 1.47510 -0.00006 0.00000 -0.01172 -0.01171 1.46339 D5 0.58148 -0.00001 0.00000 0.00408 0.00409 0.58557 D6 -2.74193 -0.00005 0.00000 -0.00284 -0.00284 -2.74477 D7 1.94780 0.00001 0.00000 0.00679 0.00678 1.95457 D8 -2.22190 -0.00003 0.00000 0.00601 0.00601 -2.21589 D9 -0.23700 -0.00007 0.00000 0.00517 0.00517 -0.23183 D10 0.00058 0.00006 0.00000 -0.00877 -0.00878 -0.00819 D11 2.71568 0.00006 0.00000 -0.00011 -0.00011 2.71557 D12 -2.71483 0.00000 0.00000 -0.00947 -0.00948 -2.72432 D13 0.00027 -0.00001 0.00000 -0.00081 -0.00082 -0.00055 D14 -1.97540 -0.00011 0.00000 -0.00232 -0.00230 -1.97770 D15 1.56559 -0.00017 0.00000 -0.00281 -0.00281 1.56278 D16 1.97632 0.00006 0.00000 -0.00214 -0.00216 1.97416 D17 -1.56526 0.00007 0.00000 0.00631 0.00630 -1.55896 D18 -0.58185 -0.00009 0.00000 -0.00302 -0.00302 -0.58488 D19 2.74020 -0.00004 0.00000 0.00194 0.00194 2.74214 D20 2.97420 -0.00006 0.00000 -0.00782 -0.00783 2.96637 D21 0.01307 -0.00001 0.00000 -0.00286 -0.00287 0.01020 D22 1.48806 -0.00011 0.00000 -0.00624 -0.00625 1.48181 D23 -1.47307 -0.00006 0.00000 -0.00128 -0.00129 -1.47436 D24 -1.94972 0.00012 0.00000 0.01063 0.01063 -1.93909 D25 0.23642 0.00007 0.00000 0.01316 0.01315 0.24957 D26 2.22089 0.00008 0.00000 0.01141 0.01142 2.23231 D27 0.00016 -0.00005 0.00000 0.00095 0.00095 0.00111 D28 -2.96282 -0.00002 0.00000 0.00768 0.00768 -2.95514 D29 2.96448 -0.00010 0.00000 -0.00384 -0.00385 2.96063 D30 0.00150 -0.00007 0.00000 0.00289 0.00289 0.00438 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.021758 0.001800 NO RMS Displacement 0.007353 0.001200 NO Predicted change in Energy=-4.041976D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706865 -1.030309 -1.012559 2 6 0 -1.017445 -1.885207 -0.148371 3 6 0 -1.506204 -1.057254 0.842956 4 6 0 -0.274853 0.659046 1.025543 5 6 0 0.958394 0.052572 1.144727 6 6 0 1.449515 -0.792887 0.126026 7 1 0 1.003312 -1.791924 -1.721679 8 1 0 -1.481838 -1.916783 -1.126074 9 1 0 -2.359698 -0.415858 0.662508 10 1 0 -0.666798 0.976495 0.064560 11 1 0 1.491003 0.078692 2.095148 12 1 0 2.338610 -1.387957 0.332968 13 1 0 -0.724696 1.173981 1.864067 14 1 0 -1.332043 -1.282254 1.888102 15 1 0 -0.451142 -2.773383 0.104254 16 1 0 0.061427 -0.270578 -1.442471 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.109720 0.000000 3 C 2.888137 1.380985 0.000000 4 C 2.823393 2.898748 2.120200 0.000000 5 C 2.426887 3.054673 2.719747 1.379461 0.000000 6 C 1.379954 2.711890 3.052893 2.427073 1.412003 7 H 1.082031 2.562705 3.662617 3.897203 3.408881 8 H 2.364136 1.082849 2.148595 3.566674 3.871643 9 H 3.547845 2.148989 1.082775 2.373561 3.385512 10 H 2.659773 2.890957 2.333803 1.085304 2.159084 11 H 3.391547 3.896484 3.441164 2.144554 1.089796 12 H 2.144982 3.426667 3.892563 3.391175 2.153851 13 H 3.896567 3.673450 2.575234 1.081961 2.146578 14 H 3.554498 2.147032 1.083184 2.372826 2.753265 15 H 2.372037 1.083224 2.145679 3.558289 3.324966 16 H 1.085636 2.333600 2.880887 2.658643 2.757276 6 7 8 9 10 6 C 0.000000 7 H 2.147367 0.000000 8 H 3.379900 2.558574 0.000000 9 H 3.865238 4.346002 2.494481 0.000000 10 H 2.759216 3.693787 3.233102 2.272024 0.000000 11 H 2.153790 4.278459 4.816219 4.138228 3.096037 12 H 1.089690 2.483502 4.123625 4.809123 3.833426 13 H 3.408306 4.963887 4.366580 2.577705 1.811237 14 H 3.328882 4.329453 3.083881 1.819010 2.978221 15 H 2.745056 2.532336 1.819287 3.084179 3.756284 16 H 2.158652 1.810967 2.278544 3.211524 2.087258 11 12 13 14 15 11 H 0.000000 12 H 2.444335 0.000000 13 H 2.482414 4.276872 0.000000 14 H 3.140801 3.987895 2.530323 0.000000 15 H 3.983707 3.123208 4.330526 2.486276 0.000000 16 H 3.831505 3.096173 3.692957 3.749396 2.986490 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331707 -1.419527 0.512553 2 6 0 1.474855 -0.647694 -0.256553 3 6 0 1.435871 0.732734 -0.252152 4 6 0 -0.427004 1.402252 0.507249 5 6 0 -1.282850 0.665800 -0.285265 6 6 0 -1.235141 -0.745395 -0.283453 7 1 0 -0.183274 -2.485999 0.405794 8 1 0 2.021373 -1.191317 0.503942 9 1 0 1.944421 1.301949 0.515815 10 1 0 -0.097713 1.047516 1.478647 11 1 0 -1.884742 1.160846 -1.047046 12 1 0 -1.798683 -1.281974 -1.046295 13 1 0 -0.347502 2.475153 0.392352 14 1 0 1.251377 1.284373 -1.165905 15 1 0 1.320819 -1.200916 -1.175026 16 1 0 -0.030217 -1.038645 1.483449 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3944403 3.8699220 2.4557749 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0506449969 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999746 0.000906 0.000038 -0.022525 Ang= 2.58 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) = 0.112869268802 A.U. after 14 cycles NFock= 13 Conv=0.31D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705805 0.000455951 0.000096183 2 6 -0.000216327 -0.000097939 -0.000004659 3 6 -0.000305764 0.000078548 0.000312009 4 6 0.000690606 0.000245738 -0.000103357 5 6 -0.000207005 -0.000287579 -0.000275837 6 6 -0.000464230 0.000081166 0.000111974 7 1 0.000055279 0.000000181 0.000009166 8 1 -0.000084745 -0.000062163 -0.000012195 9 1 0.000011935 -0.000082732 0.000016089 10 1 0.000022671 -0.000076459 -0.000030069 11 1 0.000014116 0.000038640 -0.000041559 12 1 0.000121349 0.000194335 -0.000107827 13 1 -0.000027227 0.000003974 -0.000071243 14 1 -0.000147100 -0.000181872 0.000026329 15 1 -0.000149616 -0.000306975 0.000017668 16 1 -0.000019748 -0.000002814 0.000057328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000705805 RMS 0.000215602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000587570 RMS 0.000167910 Search for a saddle point. Step number 13 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07337 0.00563 0.00861 0.01452 0.01865 Eigenvalues --- 0.02043 0.02167 0.02396 0.02579 0.03085 Eigenvalues --- 0.03378 0.03498 0.04521 0.05743 0.06454 Eigenvalues --- 0.06557 0.07142 0.07543 0.08580 0.09060 Eigenvalues --- 0.09218 0.09766 0.10886 0.11355 0.11790 Eigenvalues --- 0.14127 0.14394 0.20573 0.24651 0.24969 Eigenvalues --- 0.26240 0.26302 0.26785 0.27520 0.27673 Eigenvalues --- 0.28026 0.28032 0.28444 0.40722 0.66923 Eigenvalues --- 0.69158 0.76096 Eigenvectors required to have negative eigenvalues: A26 A25 D12 D16 D18 1 0.37524 0.37468 -0.32385 -0.27924 0.24641 D5 D19 A17 D6 D14 1 -0.23441 0.23142 -0.21502 -0.21198 0.20416 RFO step: Lambda0=3.217898700D-06 Lambda=-1.99856257D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00523735 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001647 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60774 -0.00039 0.00000 -0.00044 -0.00044 2.60729 R2 2.04474 0.00001 0.00000 -0.00026 -0.00026 2.04448 R3 4.48250 0.00059 0.00000 0.00956 0.00956 4.49206 R4 2.05156 -0.00001 0.00000 -0.00010 -0.00010 2.05146 R5 2.60968 0.00014 0.00000 0.00137 0.00137 2.61105 R6 2.04629 0.00005 0.00000 -0.00025 -0.00025 2.04604 R7 2.04700 0.00007 0.00000 0.00031 0.00031 2.04730 R8 2.04615 -0.00006 0.00000 0.00008 0.00008 2.04623 R9 2.04692 -0.00016 0.00000 -0.00003 -0.00002 2.04690 R10 2.60680 -0.00028 0.00000 0.00055 0.00055 2.60735 R11 2.05093 0.00000 0.00000 0.00050 0.00050 2.05142 R12 2.04461 -0.00004 0.00000 -0.00009 -0.00009 2.04452 R13 4.48399 0.00047 0.00000 0.00371 0.00371 4.48770 R14 2.66830 -0.00044 0.00000 -0.00142 -0.00142 2.66688 R15 2.05942 -0.00003 0.00000 -0.00023 -0.00023 2.05918 R16 2.05921 -0.00003 0.00000 -0.00005 -0.00005 2.05917 A1 2.11109 0.00002 0.00000 0.00040 0.00040 2.11149 A2 1.57148 0.00020 0.00000 0.00304 0.00304 1.57452 A3 2.12503 -0.00010 0.00000 0.00026 0.00026 2.12529 A4 1.49580 0.00000 0.00000 0.00158 0.00159 1.49739 A5 1.97788 0.00005 0.00000 0.00052 0.00052 1.97840 A6 1.99374 -0.00015 0.00000 -0.00770 -0.00770 1.98604 A7 2.11045 0.00000 0.00000 0.00011 0.00011 2.11056 A8 2.10505 0.00013 0.00000 0.00003 0.00004 2.10509 A9 1.99420 -0.00008 0.00000 -0.00042 -0.00042 1.99378 A10 2.11121 -0.00003 0.00000 -0.00103 -0.00105 2.11016 A11 2.10736 0.00019 0.00000 -0.00133 -0.00133 2.10604 A12 1.99389 -0.00011 0.00000 -0.00036 -0.00038 1.99352 A13 2.12699 -0.00004 0.00000 -0.00175 -0.00175 2.12524 A14 2.11061 0.00002 0.00000 0.00058 0.00057 2.11119 A15 1.57801 0.00018 0.00000 -0.00117 -0.00118 1.57683 A16 1.97890 0.00001 0.00000 -0.00005 -0.00005 1.97885 A17 1.98262 -0.00004 0.00000 0.00336 0.00336 1.98597 A18 1.49313 -0.00012 0.00000 0.00141 0.00142 1.49454 A19 2.10815 0.00008 0.00000 -0.00116 -0.00116 2.10699 A20 2.09640 -0.00003 0.00000 0.00049 0.00049 2.09689 A21 2.06412 -0.00003 0.00000 0.00116 0.00116 2.06528 A22 2.10726 -0.00001 0.00000 -0.00052 -0.00052 2.10674 A23 2.09652 0.00003 0.00000 0.00043 0.00042 2.09694 A24 2.06435 0.00000 0.00000 0.00103 0.00103 2.06538 A25 1.10509 0.00020 0.00000 -0.00645 -0.00646 1.09863 A26 1.09606 0.00041 0.00000 0.00113 0.00111 1.09717 D1 -2.97318 -0.00010 0.00000 0.00068 0.00069 -2.97250 D2 -0.02034 0.00004 0.00000 0.00665 0.00665 -0.01369 D3 -1.48946 0.00003 0.00000 0.00434 0.00435 -1.48511 D4 1.46339 0.00017 0.00000 0.01031 0.01032 1.47370 D5 0.58557 -0.00005 0.00000 -0.00285 -0.00284 0.58272 D6 -2.74477 0.00009 0.00000 0.00312 0.00312 -2.74165 D7 1.95457 -0.00008 0.00000 -0.00530 -0.00531 1.94926 D8 -2.21589 -0.00008 0.00000 -0.00524 -0.00524 -2.22112 D9 -0.23183 -0.00003 0.00000 -0.00483 -0.00483 -0.23666 D10 -0.00819 -0.00002 0.00000 0.00695 0.00694 -0.00125 D11 2.71557 0.00008 0.00000 -0.00080 -0.00080 2.71477 D12 -2.72432 -0.00013 0.00000 0.00780 0.00779 -2.71652 D13 -0.00055 -0.00003 0.00000 0.00005 0.00005 -0.00050 D14 -1.97770 0.00035 0.00000 0.00032 0.00033 -1.97737 D15 1.56278 0.00023 0.00000 0.00101 0.00101 1.56379 D16 1.97416 -0.00035 0.00000 0.00227 0.00226 1.97642 D17 -1.55896 -0.00024 0.00000 -0.00512 -0.00513 -1.56409 D18 -0.58488 0.00009 0.00000 0.00208 0.00208 -0.58280 D19 2.74214 -0.00003 0.00000 -0.00118 -0.00118 2.74096 D20 2.96637 0.00012 0.00000 0.00568 0.00568 2.97205 D21 0.01020 0.00000 0.00000 0.00242 0.00242 0.01262 D22 1.48181 0.00015 0.00000 0.00477 0.00476 1.48657 D23 -1.47436 0.00003 0.00000 0.00150 0.00150 -1.47286 D24 -1.93909 -0.00011 0.00000 -0.00673 -0.00673 -1.94582 D25 0.24957 -0.00008 0.00000 -0.00828 -0.00828 0.24128 D26 2.23231 -0.00012 0.00000 -0.00735 -0.00735 2.22496 D27 0.00111 0.00001 0.00000 -0.00176 -0.00176 -0.00066 D28 -2.95514 -0.00013 0.00000 -0.00757 -0.00757 -2.96270 D29 2.96063 0.00012 0.00000 0.00138 0.00138 2.96201 D30 0.00438 -0.00002 0.00000 -0.00443 -0.00443 -0.00004 Item Value Threshold Converged? Maximum Force 0.000588 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.015111 0.001800 NO RMS Displacement 0.005240 0.001200 NO Predicted change in Energy=-8.393136D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711106 -1.030197 -1.012404 2 6 0 -1.021183 -1.882991 -0.148140 3 6 0 -1.505830 -1.055902 0.846928 4 6 0 -0.275935 0.655724 1.022196 5 6 0 0.957905 0.050546 1.145126 6 6 0 1.451974 -0.792667 0.127033 7 1 0 1.008940 -1.790801 -1.721818 8 1 0 -1.486801 -1.909838 -1.125254 9 1 0 -2.361202 -0.415817 0.670504 10 1 0 -0.664282 0.971288 0.058838 11 1 0 1.488898 0.078796 2.096247 12 1 0 2.345070 -1.382392 0.331908 13 1 0 -0.727449 1.173927 1.857744 14 1 0 -1.331089 -1.286405 1.890765 15 1 0 -0.458469 -2.774627 0.100988 16 1 0 0.062756 -0.272252 -1.440955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115428 0.000000 3 C 2.893542 1.381709 0.000000 4 C 2.820670 2.893123 2.114953 0.000000 5 C 2.425665 3.054160 2.717193 1.379751 0.000000 6 C 1.379719 2.716806 3.055511 2.425866 1.411250 7 H 1.081893 2.570285 3.669142 3.894356 3.407717 8 H 2.370084 1.082716 2.149203 3.558068 3.869667 9 H 3.556504 2.149053 1.082818 2.370702 3.385148 10 H 2.654278 2.883943 2.332121 1.085566 2.158536 11 H 3.390950 3.896972 3.437548 2.145010 1.089672 12 H 2.145006 3.436961 3.898881 3.391177 2.153802 13 H 3.894272 3.668051 2.569000 1.081915 2.147144 14 H 3.558735 2.146879 1.083172 2.374790 2.753708 15 H 2.377095 1.083386 2.146487 3.556579 3.328354 16 H 1.085585 2.332547 2.882529 2.653858 2.755595 6 7 8 9 10 6 C 0.000000 7 H 2.147278 0.000000 8 H 3.384184 2.568810 0.000000 9 H 3.870102 4.355645 2.494278 0.000000 10 H 2.755853 3.687756 3.221723 2.275463 0.000000 11 H 2.153744 4.278244 4.815343 4.135294 3.095766 12 H 1.089664 2.483914 4.133371 4.816420 3.830218 13 H 3.407747 4.961645 4.357121 2.570208 1.811385 14 H 3.331662 4.333695 3.083713 1.818816 2.982912 15 H 2.752932 2.538469 1.819065 3.083622 3.751801 16 H 2.158552 1.811116 2.276506 3.217831 2.079508 11 12 13 14 15 11 H 0.000000 12 H 2.445607 0.000000 13 H 2.483625 4.278237 0.000000 14 H 3.139797 3.994170 2.533517 0.000000 15 H 3.989401 3.138706 4.330083 2.485875 0.000000 16 H 3.830002 3.095870 3.687447 3.751222 2.985153 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.384624 -1.409033 0.510270 2 6 0 1.453937 -0.695615 -0.255081 3 6 0 1.459336 0.686082 -0.253200 4 6 0 -0.374993 1.411620 0.509596 5 6 0 -1.257565 0.709635 -0.285387 6 6 0 -1.262699 -0.701605 -0.284811 7 1 0 -0.275101 -2.479989 0.402795 8 1 0 1.980458 -1.255156 0.507785 9 1 0 1.989421 1.239102 0.512092 10 1 0 -0.060325 1.040396 1.479971 11 1 0 -1.841477 1.228585 -1.045072 12 1 0 -1.850372 -1.217005 -1.044003 13 1 0 -0.257728 2.481626 0.400618 14 1 0 1.295840 1.240443 -1.169286 15 1 0 1.285542 -1.245407 -1.173284 16 1 0 -0.066605 -1.039102 1.480068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987242 3.8659183 2.4555362 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0466312042 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.000682 0.000037 0.017362 Ang= -1.99 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) = 0.112860616993 A.U. after 14 cycles NFock= 13 Conv=0.26D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000199887 0.000156907 0.000020369 2 6 -0.000166107 -0.000039691 0.000267342 3 6 -0.000024381 -0.000186130 -0.000186434 4 6 0.000245017 0.000088416 -0.000011536 5 6 -0.000133324 0.000114796 0.000026424 6 6 -0.000111651 -0.000080934 -0.000140927 7 1 -0.000015435 -0.000031214 0.000034924 8 1 0.000026958 0.000019854 -0.000015166 9 1 0.000033627 0.000007736 0.000006832 10 1 0.000007926 0.000022500 0.000008585 11 1 -0.000000035 0.000012232 -0.000003866 12 1 0.000012779 0.000018928 -0.000012994 13 1 -0.000001398 0.000003126 -0.000008905 14 1 -0.000054848 -0.000082025 0.000076173 15 1 -0.000033867 -0.000022797 -0.000058346 16 1 0.000014853 -0.000001703 -0.000002476 ------------------------------------------------------------------- Cartesian Forces: Max 0.000267342 RMS 0.000091468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000217562 RMS 0.000056861 Search for a saddle point. Step number 14 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07364 0.00575 0.00963 0.01477 0.01842 Eigenvalues --- 0.02016 0.02136 0.02366 0.02602 0.02981 Eigenvalues --- 0.03131 0.03515 0.04469 0.05702 0.06385 Eigenvalues --- 0.06505 0.07146 0.07466 0.08585 0.09034 Eigenvalues --- 0.09241 0.09797 0.10873 0.11356 0.11747 Eigenvalues --- 0.14268 0.14553 0.19856 0.24612 0.24974 Eigenvalues --- 0.26240 0.26290 0.26800 0.27528 0.27666 Eigenvalues --- 0.28007 0.28029 0.28438 0.40768 0.66947 Eigenvalues --- 0.69137 0.76010 Eigenvectors required to have negative eigenvalues: A26 A25 D12 D16 D19 1 0.37262 0.35631 -0.30141 -0.26883 0.26073 D18 D5 A17 A6 D6 1 0.24737 -0.23480 -0.22384 -0.21683 -0.19916 RFO step: Lambda0=6.552639601D-07 Lambda=-1.25356576D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00079142 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60729 -0.00014 0.00000 0.00004 0.00004 2.60733 R2 2.04448 -0.00001 0.00000 0.00002 0.00002 2.04450 R3 4.49206 0.00016 0.00000 0.00133 0.00133 4.49339 R4 2.05146 -0.00001 0.00000 -0.00004 -0.00004 2.05142 R5 2.61105 -0.00018 0.00000 0.00005 0.00005 2.61110 R6 2.04604 0.00000 0.00000 0.00009 0.00009 2.04613 R7 2.04730 -0.00007 0.00000 -0.00008 -0.00008 2.04723 R8 2.04623 -0.00002 0.00000 -0.00001 -0.00001 2.04622 R9 2.04690 0.00002 0.00000 0.00015 0.00015 2.04705 R10 2.60735 -0.00015 0.00000 0.00003 0.00003 2.60738 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05142 R12 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R13 4.48770 0.00022 0.00000 0.00258 0.00258 4.49029 R14 2.66688 0.00007 0.00000 -0.00014 -0.00014 2.66674 R15 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R16 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 A1 2.11149 0.00000 0.00000 -0.00020 -0.00020 2.11129 A2 1.57452 0.00002 0.00000 0.00093 0.00093 1.57545 A3 2.12529 -0.00001 0.00000 -0.00011 -0.00011 2.12518 A4 1.49739 -0.00004 0.00000 -0.00127 -0.00127 1.49612 A5 1.97840 0.00001 0.00000 0.00029 0.00029 1.97869 A6 1.98604 0.00001 0.00000 0.00023 0.00023 1.98628 A7 2.11056 -0.00001 0.00000 -0.00017 -0.00017 2.11039 A8 2.10509 0.00008 0.00000 0.00035 0.00035 2.10544 A9 1.99378 -0.00004 0.00000 -0.00035 -0.00035 1.99343 A10 2.11016 0.00001 0.00000 -0.00010 -0.00010 2.11006 A11 2.10604 0.00003 0.00000 -0.00021 -0.00021 2.10583 A12 1.99352 -0.00002 0.00000 -0.00020 -0.00020 1.99332 A13 2.12524 -0.00001 0.00000 0.00003 0.00003 2.12527 A14 2.11119 0.00001 0.00000 -0.00005 -0.00005 2.11114 A15 1.57683 0.00000 0.00000 0.00020 0.00020 1.57703 A16 1.97885 -0.00001 0.00000 -0.00024 -0.00024 1.97860 A17 1.98597 0.00000 0.00000 0.00026 0.00026 1.98623 A18 1.49454 0.00001 0.00000 0.00022 0.00022 1.49477 A19 2.10699 0.00000 0.00000 -0.00010 -0.00010 2.10689 A20 2.09689 0.00000 0.00000 -0.00004 -0.00004 2.09685 A21 2.06528 0.00000 0.00000 0.00010 0.00010 2.06538 A22 2.10674 0.00003 0.00000 0.00016 0.00015 2.10689 A23 2.09694 -0.00002 0.00000 -0.00006 -0.00006 2.09688 A24 2.06538 -0.00002 0.00000 0.00002 0.00002 2.06540 A25 1.09863 0.00014 0.00000 -0.00148 -0.00148 1.09715 A26 1.09717 0.00013 0.00000 -0.00065 -0.00065 1.09652 D1 -2.97250 0.00002 0.00000 0.00080 0.00080 -2.97170 D2 -0.01369 0.00003 0.00000 0.00156 0.00156 -0.01212 D3 -1.48511 -0.00002 0.00000 -0.00011 -0.00011 -1.48522 D4 1.47370 -0.00001 0.00000 0.00065 0.00065 1.47435 D5 0.58272 0.00000 0.00000 0.00079 0.00079 0.58351 D6 -2.74165 0.00001 0.00000 0.00155 0.00155 -2.74010 D7 1.94926 -0.00002 0.00000 -0.00123 -0.00123 1.94804 D8 -2.22112 -0.00002 0.00000 -0.00145 -0.00145 -2.22258 D9 -0.23666 -0.00002 0.00000 -0.00168 -0.00168 -0.23833 D10 -0.00125 0.00002 0.00000 0.00031 0.00031 -0.00094 D11 2.71477 0.00007 0.00000 -0.00113 -0.00113 2.71364 D12 -2.71652 -0.00006 0.00000 0.00085 0.00085 -2.71567 D13 -0.00050 -0.00001 0.00000 -0.00059 -0.00059 -0.00109 D14 -1.97737 0.00009 0.00000 -0.00021 -0.00021 -1.97758 D15 1.56379 0.00001 0.00000 0.00026 0.00026 1.56405 D16 1.97642 -0.00006 0.00000 0.00157 0.00157 1.97799 D17 -1.56409 0.00000 0.00000 0.00024 0.00024 -1.56385 D18 -0.58280 -0.00002 0.00000 -0.00109 -0.00109 -0.58389 D19 2.74096 -0.00002 0.00000 -0.00085 -0.00085 2.74011 D20 2.97205 -0.00001 0.00000 -0.00025 -0.00025 2.97180 D21 0.01262 0.00000 0.00000 -0.00001 -0.00001 0.01261 D22 1.48657 -0.00002 0.00000 -0.00063 -0.00063 1.48594 D23 -1.47286 -0.00002 0.00000 -0.00039 -0.00039 -1.47325 D24 -1.94582 0.00002 0.00000 0.00004 0.00004 -1.94578 D25 0.24128 0.00001 0.00000 0.00025 0.00025 0.24154 D26 2.22496 0.00001 0.00000 0.00011 0.00011 2.22507 D27 -0.00066 0.00000 0.00000 0.00042 0.00042 -0.00023 D28 -2.96270 -0.00001 0.00000 -0.00032 -0.00032 -2.96302 D29 2.96201 0.00000 0.00000 0.00017 0.00017 2.96218 D30 -0.00004 -0.00001 0.00000 -0.00056 -0.00056 -0.00061 Item Value Threshold Converged? Maximum Force 0.000218 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.002789 0.001800 NO RMS Displacement 0.000791 0.001200 YES Predicted change in Energy=-2.991496D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711118 -1.030391 -1.012246 2 6 0 -1.021284 -1.883073 -0.148300 3 6 0 -1.505276 -1.056007 0.847144 4 6 0 -0.276107 0.655688 1.022154 5 6 0 0.957986 0.050978 1.145030 6 6 0 1.451939 -0.792449 0.127160 7 1 0 1.008793 -1.791759 -1.720924 8 1 0 -1.487039 -1.908967 -1.125427 9 1 0 -2.360287 -0.415379 0.670972 10 1 0 -0.664405 0.971603 0.058894 11 1 0 1.489081 0.079662 2.096077 12 1 0 2.345457 -1.381611 0.331844 13 1 0 -0.727644 1.173900 1.857695 14 1 0 -1.331523 -1.287881 1.890926 15 1 0 -0.459736 -2.775604 0.100077 16 1 0 0.063335 -0.272318 -1.441372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115346 0.000000 3 C 2.893162 1.381736 0.000000 4 C 2.820683 2.893192 2.114565 0.000000 5 C 2.425724 3.054630 2.716948 1.379767 0.000000 6 C 1.379738 2.717015 3.054989 2.425749 1.411176 7 H 1.081904 2.569571 3.668357 3.894282 3.407631 8 H 2.369938 1.082763 2.149164 3.557515 3.869691 9 H 3.555979 2.149014 1.082813 2.369455 3.384250 10 H 2.654691 2.884349 2.332296 1.085563 2.158563 11 H 3.391034 3.897626 3.437405 2.144996 1.089668 12 H 2.144993 3.437579 3.898678 3.391122 2.153755 13 H 3.894290 3.668150 2.568737 1.081924 2.147136 14 H 3.559086 2.146845 1.083253 2.376158 2.755132 15 H 2.377799 1.083346 2.146690 3.557767 3.330379 16 H 1.085563 2.333017 2.883056 2.654312 2.755792 6 7 8 9 10 6 C 0.000000 7 H 2.147187 0.000000 8 H 3.384255 2.568566 0.000000 9 H 3.869235 4.355029 2.494076 0.000000 10 H 2.755985 3.688294 3.221340 2.274725 0.000000 11 H 2.153739 4.278129 4.815602 4.134444 3.095671 12 H 1.089671 2.483697 4.133978 4.815873 3.830325 13 H 3.407618 4.961538 4.356578 2.568977 1.811245 14 H 3.332264 4.333178 3.083556 1.818764 2.984402 15 H 2.754657 2.537828 1.818865 3.083614 3.753018 16 H 2.158483 1.811281 2.276424 3.218137 2.080323 11 12 13 14 15 11 H 0.000000 12 H 2.445652 0.000000 13 H 2.483556 4.278178 0.000000 14 H 3.141348 3.994959 2.534983 0.000000 15 H 3.991797 3.141025 4.331233 2.486056 0.000000 16 H 3.830168 3.095627 3.687958 3.752493 2.985985 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.381706 -1.409808 0.510074 2 6 0 1.455595 -0.692786 -0.254709 3 6 0 1.457527 0.688948 -0.253361 4 6 0 -0.377761 1.410872 0.509482 5 6 0 -1.259173 0.707166 -0.285293 6 6 0 -1.261230 -0.704008 -0.284886 7 1 0 -0.269572 -2.480415 0.401705 8 1 0 1.982876 -1.250577 0.508979 9 1 0 1.985774 1.243495 0.512091 10 1 0 -0.062684 1.040633 1.480098 11 1 0 -1.844293 1.225028 -1.044788 12 1 0 -1.848312 -1.220621 -1.043719 13 1 0 -0.262664 2.481118 0.400459 14 1 0 1.294503 1.242388 -1.170183 15 1 0 1.289978 -1.243662 -1.172721 16 1 0 -0.065118 -1.039688 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988542 3.8659874 2.4555010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0456604393 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000025 0.000045 -0.001020 Ang= 0.12 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) = 0.112860275928 A.U. after 12 cycles NFock= 11 Conv=0.80D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000063846 0.000048873 0.000033470 2 6 -0.000053294 0.000004862 0.000109540 3 6 -0.000050908 -0.000092135 -0.000075398 4 6 0.000108548 0.000044055 -0.000010279 5 6 -0.000069054 0.000025885 0.000000119 6 6 -0.000022341 -0.000013748 -0.000064633 7 1 -0.000003517 -0.000002775 0.000008563 8 1 0.000027196 0.000021932 -0.000006211 9 1 0.000001213 -0.000004188 0.000003807 10 1 0.000012214 0.000008881 -0.000002532 11 1 0.000005175 0.000009758 -0.000004366 12 1 -0.000004766 -0.000005016 0.000002077 13 1 -0.000000163 -0.000001842 0.000000539 14 1 -0.000007100 -0.000026229 0.000039611 15 1 -0.000005164 -0.000005063 -0.000030073 16 1 -0.000001884 -0.000013251 -0.000004234 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109540 RMS 0.000037811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000099600 RMS 0.000023723 Search for a saddle point. Step number 15 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.07417 0.00783 0.01132 0.01405 0.01632 Eigenvalues --- 0.02031 0.02133 0.02363 0.02656 0.02768 Eigenvalues --- 0.03117 0.03535 0.04419 0.05708 0.06340 Eigenvalues --- 0.06502 0.07142 0.07456 0.08585 0.08996 Eigenvalues --- 0.09241 0.09773 0.10835 0.11357 0.11682 Eigenvalues --- 0.14290 0.14657 0.19507 0.24575 0.25012 Eigenvalues --- 0.26240 0.26285 0.26813 0.27547 0.27665 Eigenvalues --- 0.28003 0.28030 0.28434 0.40779 0.66949 Eigenvalues --- 0.69114 0.75824 Eigenvectors required to have negative eigenvalues: A26 A25 D12 D19 A17 1 0.38365 0.32736 -0.32230 0.25920 -0.22495 D16 A6 D5 D18 R13 1 -0.22411 -0.22195 -0.21401 0.21076 0.20406 RFO step: Lambda0=1.414171408D-07 Lambda=-3.15234068D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00050981 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60733 -0.00006 0.00000 -0.00003 -0.00003 2.60730 R2 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 R3 4.49339 0.00004 0.00000 0.00009 0.00009 4.49348 R4 2.05142 -0.00001 0.00000 -0.00004 -0.00004 2.05137 R5 2.61110 -0.00007 0.00000 0.00002 0.00002 2.61113 R6 2.04613 -0.00001 0.00000 0.00002 0.00002 2.04615 R7 2.04723 -0.00002 0.00000 0.00002 0.00002 2.04725 R8 2.04622 0.00000 0.00000 0.00003 0.00003 2.04625 R9 2.04705 0.00001 0.00000 0.00008 0.00008 2.04713 R10 2.60738 -0.00006 0.00000 0.00005 0.00005 2.60743 R11 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05140 R12 2.04454 0.00000 0.00000 0.00001 0.00001 2.04455 R13 4.49029 0.00010 0.00000 0.00189 0.00189 4.49218 R14 2.66674 0.00002 0.00000 -0.00013 -0.00013 2.66660 R15 2.05917 0.00000 0.00000 0.00001 0.00001 2.05919 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 A1 2.11129 0.00000 0.00000 -0.00016 -0.00016 2.11113 A2 1.57545 0.00001 0.00000 0.00040 0.00040 1.57585 A3 2.12518 0.00001 0.00000 0.00009 0.00009 2.12527 A4 1.49612 -0.00001 0.00000 -0.00038 -0.00038 1.49573 A5 1.97869 0.00000 0.00000 -0.00003 -0.00003 1.97866 A6 1.98628 0.00000 0.00000 0.00016 0.00016 1.98643 A7 2.11039 -0.00001 0.00000 -0.00013 -0.00013 2.11025 A8 2.10544 0.00003 0.00000 0.00016 0.00016 2.10561 A9 1.99343 -0.00001 0.00000 -0.00014 -0.00014 1.99329 A10 2.11006 0.00000 0.00000 -0.00013 -0.00013 2.10993 A11 2.10583 0.00002 0.00000 0.00021 0.00021 2.10604 A12 1.99332 -0.00001 0.00000 -0.00030 -0.00030 1.99302 A13 2.12527 -0.00001 0.00000 -0.00004 -0.00004 2.12522 A14 2.11114 0.00001 0.00000 -0.00012 -0.00012 2.11102 A15 1.57703 0.00000 0.00000 0.00034 0.00034 1.57737 A16 1.97860 0.00000 0.00000 0.00003 0.00003 1.97863 A17 1.98623 0.00001 0.00000 0.00033 0.00033 1.98656 A18 1.49477 0.00000 0.00000 -0.00038 -0.00038 1.49438 A19 2.10689 0.00000 0.00000 0.00007 0.00007 2.10696 A20 2.09685 0.00000 0.00000 -0.00006 -0.00006 2.09679 A21 2.06538 0.00000 0.00000 0.00002 0.00002 2.06540 A22 2.10689 0.00001 0.00000 -0.00011 -0.00011 2.10679 A23 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A24 2.06540 0.00000 0.00000 0.00009 0.00009 2.06549 A25 1.09715 0.00006 0.00000 -0.00082 -0.00082 1.09633 A26 1.09652 0.00005 0.00000 -0.00027 -0.00027 1.09625 D1 -2.97170 0.00000 0.00000 0.00039 0.00039 -2.97130 D2 -0.01212 0.00000 0.00000 0.00026 0.00027 -0.01186 D3 -1.48522 -0.00001 0.00000 0.00020 0.00020 -1.48503 D4 1.47435 -0.00001 0.00000 0.00007 0.00007 1.47442 D5 0.58351 0.00000 0.00000 0.00070 0.00070 0.58422 D6 -2.74010 -0.00001 0.00000 0.00057 0.00057 -2.73953 D7 1.94804 0.00000 0.00000 -0.00067 -0.00067 1.94737 D8 -2.22258 0.00000 0.00000 -0.00085 -0.00085 -2.22343 D9 -0.23833 -0.00001 0.00000 -0.00104 -0.00104 -0.23937 D10 -0.00094 0.00001 0.00000 0.00062 0.00062 -0.00031 D11 2.71364 0.00004 0.00000 -0.00005 -0.00005 2.71359 D12 -2.71567 -0.00002 0.00000 0.00096 0.00096 -2.71470 D13 -0.00109 0.00001 0.00000 0.00029 0.00029 -0.00080 D14 -1.97758 0.00002 0.00000 -0.00099 -0.00099 -1.97857 D15 1.56405 -0.00001 0.00000 -0.00066 -0.00066 1.56339 D16 1.97799 -0.00005 0.00000 -0.00008 -0.00008 1.97791 D17 -1.56385 -0.00002 0.00000 -0.00069 -0.00069 -1.56454 D18 -0.58389 -0.00001 0.00000 -0.00059 -0.00059 -0.58448 D19 2.74011 -0.00001 0.00000 -0.00078 -0.00078 2.73933 D20 2.97180 0.00000 0.00000 -0.00020 -0.00020 2.97160 D21 0.01261 0.00000 0.00000 -0.00039 -0.00039 0.01222 D22 1.48594 0.00000 0.00000 0.00004 0.00004 1.48598 D23 -1.47325 -0.00001 0.00000 -0.00015 -0.00015 -1.47340 D24 -1.94578 0.00001 0.00000 0.00016 0.00016 -1.94562 D25 0.24154 0.00000 0.00000 0.00040 0.00040 0.24194 D26 2.22507 0.00000 0.00000 0.00030 0.00029 2.22537 D27 -0.00023 -0.00001 0.00000 -0.00002 -0.00002 -0.00026 D28 -2.96302 0.00000 0.00000 0.00011 0.00011 -2.96291 D29 2.96218 0.00000 0.00000 0.00015 0.00015 2.96233 D30 -0.00061 0.00000 0.00000 0.00029 0.00029 -0.00032 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002134 0.001800 NO RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-8.691103D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711170 -1.030538 -1.012212 2 6 0 -1.021120 -1.882717 -0.148147 3 6 0 -1.505425 -1.056138 0.847566 4 6 0 -0.276172 0.655561 1.021964 5 6 0 0.958050 0.051045 1.144790 6 6 0 1.452098 -0.792378 0.127062 7 1 0 1.008811 -1.792220 -1.720590 8 1 0 -1.486517 -1.907838 -1.125479 9 1 0 -2.360598 -0.415696 0.671409 10 1 0 -0.664329 0.971792 0.058763 11 1 0 1.489259 0.080091 2.095770 12 1 0 2.345668 -1.381465 0.331737 13 1 0 -0.727698 1.173601 1.857626 14 1 0 -1.332364 -1.288514 1.891395 15 1 0 -0.460113 -2.775723 0.099803 16 1 0 0.063688 -0.272471 -1.441749 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115100 0.000000 3 C 2.893565 1.381748 0.000000 4 C 2.820575 2.892571 2.114566 0.000000 5 C 2.425578 3.054217 2.717150 1.379793 0.000000 6 C 1.379724 2.716871 3.055427 2.425757 1.411106 7 H 1.081920 2.569317 3.668600 3.894152 3.407435 8 H 2.369032 1.082775 2.149106 3.556327 3.868753 9 H 3.556455 2.148959 1.082829 2.369666 3.384577 10 H 2.654865 2.884152 2.332842 1.085552 2.158551 11 H 3.390939 3.897407 3.437609 2.144987 1.089674 12 H 2.144978 3.437558 3.899080 3.391154 2.153747 13 H 3.894167 3.667466 2.568427 1.081930 2.147094 14 H 3.559988 2.147017 1.083295 2.377158 2.756417 15 H 2.377846 1.083359 2.146811 3.557798 3.330736 16 H 1.085541 2.333047 2.883957 2.654548 2.755853 6 7 8 9 10 6 C 0.000000 7 H 2.147092 0.000000 8 H 3.383573 2.567915 0.000000 9 H 3.869736 4.355388 2.493855 0.000000 10 H 2.756125 3.688531 3.220356 2.275476 0.000000 11 H 2.153693 4.277965 4.814929 4.134732 3.095556 12 H 1.089670 2.483536 4.133544 4.816329 3.830458 13 H 3.407556 4.961370 4.355455 2.568918 1.811257 14 H 3.333504 4.333735 3.083643 1.818638 2.985598 15 H 2.755168 2.537489 1.818803 3.083553 3.753299 16 H 2.158507 1.811256 2.275432 3.219179 2.080801 11 12 13 14 15 11 H 0.000000 12 H 2.445688 0.000000 13 H 2.483420 4.278116 0.000000 14 H 3.142674 3.996134 2.535502 0.000000 15 H 3.992443 3.141680 4.331131 2.486445 0.000000 16 H 3.830220 3.095569 3.688264 3.753818 2.986138 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.385715 -1.408834 0.509828 2 6 0 1.453375 -0.696627 -0.254474 3 6 0 1.459675 0.685106 -0.253499 4 6 0 -0.373668 1.411716 0.509575 5 6 0 -1.257170 0.710584 -0.285200 6 6 0 -1.263322 -0.700509 -0.284981 7 1 0 -0.276469 -2.479708 0.401003 8 1 0 1.978366 -1.255755 0.509832 9 1 0 1.989626 1.238074 0.511941 10 1 0 -0.060014 1.040719 1.480351 11 1 0 -1.840981 1.230266 -1.044466 12 1 0 -1.851855 -1.215398 -1.043861 13 1 0 -0.255480 2.481617 0.400417 14 1 0 1.299152 1.239025 -1.170524 15 1 0 1.287029 -1.247390 -1.172437 16 1 0 -0.068422 -1.040065 1.480257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3990742 3.8659320 2.4555065 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0452540569 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000034 0.000030 0.001402 Ang= -0.16 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) = 0.112860254943 A.U. after 12 cycles NFock= 11 Conv=0.51D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005645 -0.000004344 -0.000005948 2 6 -0.000016803 -0.000041350 0.000027027 3 6 -0.000008286 0.000007332 -0.000047800 4 6 0.000025273 -0.000000009 0.000015099 5 6 -0.000022062 0.000023981 0.000020231 6 6 -0.000007782 0.000003314 0.000002820 7 1 -0.000003615 0.000001572 -0.000001108 8 1 -0.000004845 0.000003176 -0.000002038 9 1 0.000014374 0.000011015 0.000002002 10 1 -0.000001557 -0.000010311 -0.000002119 11 1 0.000000172 0.000001122 -0.000000216 12 1 -0.000002924 -0.000003793 0.000005215 13 1 -0.000000009 0.000006734 -0.000002881 14 1 0.000027636 -0.000010839 0.000004560 15 1 0.000002128 0.000014813 -0.000015259 16 1 -0.000007344 -0.000002413 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047800 RMS 0.000014184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035965 RMS 0.000011093 Search for a saddle point. Step number 16 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09089 0.00500 0.01040 0.01199 0.01920 Eigenvalues --- 0.02079 0.02157 0.02450 0.02662 0.02883 Eigenvalues --- 0.03215 0.03553 0.05001 0.05791 0.06315 Eigenvalues --- 0.06505 0.07146 0.07480 0.08590 0.08985 Eigenvalues --- 0.09255 0.09751 0.10838 0.11358 0.11634 Eigenvalues --- 0.14299 0.14691 0.20149 0.24591 0.25028 Eigenvalues --- 0.26241 0.26288 0.26826 0.27563 0.27666 Eigenvalues --- 0.28002 0.28032 0.28438 0.40843 0.66954 Eigenvalues --- 0.69118 0.75928 Eigenvectors required to have negative eigenvalues: A26 A25 D12 D16 D19 1 0.41323 0.33093 -0.31548 -0.24913 0.22392 R13 A6 A17 D5 D18 1 0.22314 -0.21880 -0.20830 -0.19609 0.18075 RFO step: Lambda0=1.714136028D-09 Lambda=-1.78196102D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00075305 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60730 0.00002 0.00000 0.00006 0.00006 2.60736 R2 2.04453 0.00000 0.00000 0.00002 0.00002 2.04455 R3 4.49348 0.00000 0.00000 -0.00017 -0.00017 4.49330 R4 2.05137 0.00000 0.00000 -0.00002 -0.00002 2.05136 R5 2.61113 -0.00002 0.00000 -0.00005 -0.00005 2.61108 R6 2.04615 0.00000 0.00000 0.00005 0.00005 2.04620 R7 2.04725 -0.00002 0.00000 -0.00002 -0.00002 2.04723 R8 2.04625 -0.00001 0.00000 -0.00004 -0.00004 2.04621 R9 2.04713 0.00003 0.00000 0.00007 0.00007 2.04721 R10 2.60743 -0.00004 0.00000 -0.00011 -0.00011 2.60732 R11 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R12 2.04455 0.00000 0.00000 0.00000 0.00000 2.04455 R13 4.49218 -0.00001 0.00000 0.00082 0.00082 4.49300 R14 2.66660 0.00001 0.00000 0.00003 0.00003 2.66664 R15 2.05919 0.00000 0.00000 0.00000 0.00000 2.05919 R16 2.05918 0.00000 0.00000 0.00002 0.00002 2.05920 A1 2.11113 0.00001 0.00000 -0.00014 -0.00014 2.11100 A2 1.57585 0.00000 0.00000 0.00088 0.00088 1.57673 A3 2.12527 0.00000 0.00000 0.00015 0.00015 2.12542 A4 1.49573 -0.00001 0.00000 -0.00085 -0.00085 1.49489 A5 1.97866 0.00000 0.00000 0.00001 0.00001 1.97866 A6 1.98643 0.00000 0.00000 -0.00024 -0.00024 1.98619 A7 2.11025 0.00000 0.00000 -0.00016 -0.00016 2.11009 A8 2.10561 0.00001 0.00000 0.00039 0.00039 2.10600 A9 1.99329 0.00000 0.00000 -0.00021 -0.00021 1.99308 A10 2.10993 0.00001 0.00000 0.00018 0.00018 2.11011 A11 2.10604 -0.00001 0.00000 -0.00044 -0.00044 2.10560 A12 1.99302 0.00001 0.00000 0.00017 0.00017 1.99320 A13 2.12522 0.00000 0.00000 0.00007 0.00007 2.12530 A14 2.11102 0.00000 0.00000 0.00008 0.00008 2.11110 A15 1.57737 -0.00001 0.00000 -0.00072 -0.00072 1.57665 A16 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A17 1.98656 -0.00001 0.00000 -0.00021 -0.00021 1.98635 A18 1.49438 0.00002 0.00000 0.00068 0.00068 1.49506 A19 2.10696 -0.00001 0.00000 -0.00010 -0.00010 2.10686 A20 2.09679 0.00001 0.00000 0.00007 0.00007 2.09686 A21 2.06540 0.00000 0.00000 0.00002 0.00002 2.06542 A22 2.10679 0.00002 0.00000 0.00029 0.00029 2.10707 A23 2.09688 -0.00001 0.00000 -0.00011 -0.00011 2.09677 A24 2.06549 -0.00001 0.00000 -0.00011 -0.00011 2.06538 A25 1.09633 0.00002 0.00000 -0.00025 -0.00025 1.09607 A26 1.09625 -0.00001 0.00000 0.00001 0.00001 1.09627 D1 -2.97130 0.00000 0.00000 0.00012 0.00012 -2.97118 D2 -0.01186 0.00000 0.00000 0.00051 0.00051 -0.01135 D3 -1.48503 -0.00001 0.00000 -0.00033 -0.00033 -1.48535 D4 1.47442 -0.00001 0.00000 0.00006 0.00006 1.47448 D5 0.58422 -0.00001 0.00000 0.00005 0.00005 0.58427 D6 -2.73953 -0.00001 0.00000 0.00044 0.00044 -2.73908 D7 1.94737 0.00000 0.00000 -0.00105 -0.00105 1.94632 D8 -2.22343 0.00000 0.00000 -0.00123 -0.00123 -2.22466 D9 -0.23937 -0.00001 0.00000 -0.00163 -0.00163 -0.24100 D10 -0.00031 0.00001 0.00000 0.00027 0.00027 -0.00004 D11 2.71359 0.00001 0.00000 0.00008 0.00008 2.71367 D12 -2.71470 -0.00001 0.00000 0.00026 0.00026 -2.71444 D13 -0.00080 -0.00001 0.00000 0.00007 0.00007 -0.00073 D14 -1.97857 0.00003 0.00000 0.00067 0.00067 -1.97790 D15 1.56339 0.00001 0.00000 0.00067 0.00067 1.56406 D16 1.97791 0.00002 0.00000 0.00100 0.00100 1.97890 D17 -1.56454 0.00003 0.00000 0.00083 0.00083 -1.56371 D18 -0.58448 0.00000 0.00000 0.00018 0.00018 -0.58430 D19 2.73933 0.00000 0.00000 0.00027 0.00027 2.73960 D20 2.97160 0.00000 0.00000 -0.00020 -0.00020 2.97139 D21 0.01222 0.00000 0.00000 -0.00012 -0.00012 0.01210 D22 1.48598 -0.00001 0.00000 -0.00056 -0.00056 1.48542 D23 -1.47340 -0.00001 0.00000 -0.00047 -0.00047 -1.47387 D24 -1.94562 -0.00001 0.00000 -0.00071 -0.00071 -1.94633 D25 0.24194 -0.00001 0.00000 -0.00109 -0.00109 0.24085 D26 2.22537 -0.00001 0.00000 -0.00083 -0.00083 2.22454 D27 -0.00026 0.00000 0.00000 0.00009 0.00009 -0.00017 D28 -2.96291 0.00000 0.00000 -0.00029 -0.00029 -2.96320 D29 2.96233 0.00000 0.00000 0.00001 0.00001 2.96234 D30 -0.00032 -0.00001 0.00000 -0.00037 -0.00037 -0.00069 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.002614 0.001800 NO RMS Displacement 0.000753 0.001200 YES Predicted change in Energy=-8.824677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711149 -1.030788 -1.011946 2 6 0 -1.021470 -1.882891 -0.148631 3 6 0 -1.504838 -1.056303 0.847496 4 6 0 -0.276191 0.655962 1.022001 5 6 0 0.957969 0.051484 1.144989 6 6 0 1.451878 -0.792234 0.127412 7 1 0 1.008984 -1.792827 -1.719873 8 1 0 -1.487409 -1.907325 -1.125753 9 1 0 -2.359802 -0.415403 0.672134 10 1 0 -0.664487 0.971792 0.058731 11 1 0 1.489211 0.080686 2.095946 12 1 0 2.345602 -1.381075 0.332174 13 1 0 -0.727857 1.174114 1.857518 14 1 0 -1.331193 -1.289443 1.891098 15 1 0 -0.460884 -2.776394 0.098420 16 1 0 0.063747 -0.272964 -1.442010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115031 0.000000 3 C 2.892883 1.381724 0.000000 4 C 2.820799 2.893370 2.114681 0.000000 5 C 2.425819 3.055067 2.716820 1.379735 0.000000 6 C 1.379755 2.717201 3.054574 2.425651 1.411124 7 H 1.081929 2.568979 3.667854 3.894370 3.407568 8 H 2.369584 1.082803 2.149012 3.556731 3.869506 9 H 3.556060 2.149025 1.082805 2.368895 3.383663 10 H 2.655004 2.884380 2.332704 1.085547 2.158537 11 H 3.391127 3.898368 3.437397 2.144981 1.089674 12 H 2.144947 3.438047 3.898324 3.391045 2.153700 13 H 3.894374 3.668258 2.568774 1.081930 2.147092 14 H 3.558894 2.146766 1.083335 2.377595 2.755907 15 H 2.377754 1.083347 2.147014 3.559239 3.332468 16 H 1.085533 2.332893 2.883733 2.655148 2.756349 6 7 8 9 10 6 C 0.000000 7 H 2.147045 0.000000 8 H 3.384266 2.568670 0.000000 9 H 3.868802 4.355193 2.493852 0.000000 10 H 2.755994 3.688773 3.220174 2.274789 0.000000 11 H 2.153720 4.277983 4.815786 4.133793 3.095598 12 H 1.089681 2.483341 4.134545 4.815488 3.830325 13 H 3.407497 4.961560 4.355696 2.568062 1.811239 14 H 3.332160 4.332313 3.083435 1.818752 2.985842 15 H 2.756155 2.536554 1.818690 3.083718 3.753922 16 H 2.158619 1.811260 2.275355 3.219236 2.081337 11 12 13 14 15 11 H 0.000000 12 H 2.445618 0.000000 13 H 2.483510 4.278063 0.000000 14 H 3.142275 3.994680 2.536583 0.000000 15 H 3.994482 3.142916 4.332691 2.486394 0.000000 16 H 3.830685 3.095562 3.688842 3.753491 2.985854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378090 -1.410791 0.509698 2 6 0 1.457511 -0.689295 -0.254089 3 6 0 1.455556 0.692428 -0.253838 4 6 0 -0.381323 1.410006 0.509595 5 6 0 -1.261058 0.704208 -0.285127 6 6 0 -1.259457 -0.706915 -0.284956 7 1 0 -0.263212 -2.481041 0.400444 8 1 0 1.985668 -1.244742 0.510759 9 1 0 1.982100 1.249108 0.511228 10 1 0 -0.065390 1.040602 1.480234 11 1 0 -1.847729 1.220715 -1.044356 12 1 0 -1.845495 -1.224901 -1.043675 13 1 0 -0.268746 2.480516 0.400474 14 1 0 1.291884 1.244510 -1.171460 15 1 0 1.294771 -1.241883 -1.171587 16 1 0 -0.062679 -1.040733 1.480241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988433 3.8659822 2.4553762 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0442082441 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000060 -0.000002 -0.002643 Ang= 0.30 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) = 0.112860255018 A.U. after 12 cycles NFock= 11 Conv=0.55D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019056 -0.000010368 0.000024021 2 6 -0.000004024 0.000010542 -0.000009263 3 6 -0.000062525 -0.000065534 0.000018326 4 6 0.000008954 0.000004469 0.000005703 5 6 -0.000011877 -0.000006911 -0.000012296 6 6 0.000020300 0.000007581 -0.000036294 7 1 0.000001646 0.000009980 -0.000009182 8 1 0.000014906 0.000010157 -0.000005488 9 1 -0.000003411 -0.000003153 -0.000002200 10 1 0.000005079 -0.000001049 -0.000005394 11 1 0.000001648 0.000002174 -0.000002438 12 1 -0.000012970 -0.000016198 0.000010101 13 1 0.000001227 0.000003745 -0.000002024 14 1 0.000022345 0.000025823 0.000004083 15 1 0.000002478 0.000026693 0.000010001 16 1 -0.000002831 0.000002048 0.000012344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065534 RMS 0.000017921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048382 RMS 0.000012616 Search for a saddle point. Step number 17 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.09956 0.00271 0.01057 0.01198 0.01898 Eigenvalues --- 0.02112 0.02135 0.02447 0.02681 0.02904 Eigenvalues --- 0.03219 0.03598 0.05102 0.06068 0.06439 Eigenvalues --- 0.06515 0.07146 0.07525 0.08583 0.08993 Eigenvalues --- 0.09254 0.09731 0.10867 0.11358 0.11744 Eigenvalues --- 0.14348 0.14677 0.20735 0.24629 0.25052 Eigenvalues --- 0.26243 0.26293 0.26830 0.27566 0.27666 Eigenvalues --- 0.28007 0.28035 0.28473 0.40873 0.66955 Eigenvalues --- 0.69237 0.75959 Eigenvectors required to have negative eigenvalues: A26 A25 D12 R13 D16 1 0.40869 0.32928 -0.31115 0.25946 -0.22427 A6 D19 A17 D5 D14 1 -0.21839 0.21625 -0.21077 -0.18994 0.18798 RFO step: Lambda0=1.937894229D-08 Lambda=-1.40647262D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00033378 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00003 0.00000 0.00000 0.00000 2.60736 R2 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R3 4.49330 -0.00001 0.00000 -0.00034 -0.00034 4.49297 R4 2.05136 0.00000 0.00000 0.00003 0.00003 2.05139 R5 2.61108 -0.00001 0.00000 0.00004 0.00004 2.61113 R6 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R7 2.04723 -0.00001 0.00000 -0.00001 -0.00001 2.04722 R8 2.04621 0.00000 0.00000 0.00001 0.00001 2.04622 R9 2.04721 -0.00001 0.00000 -0.00005 -0.00005 2.04716 R10 2.60732 0.00001 0.00000 0.00008 0.00008 2.60740 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R13 4.49300 0.00002 0.00000 -0.00092 -0.00092 4.49209 R14 2.66664 0.00000 0.00000 -0.00002 -0.00002 2.66661 R15 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R16 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 A1 2.11100 0.00000 0.00000 0.00012 0.00012 2.11111 A2 1.57673 0.00000 0.00000 -0.00040 -0.00040 1.57633 A3 2.12542 0.00000 0.00000 -0.00017 -0.00017 2.12525 A4 1.49489 0.00001 0.00000 0.00041 0.00041 1.49530 A5 1.97866 0.00000 0.00000 -0.00002 -0.00002 1.97864 A6 1.98619 0.00000 0.00000 0.00029 0.00029 1.98648 A7 2.11009 0.00001 0.00000 0.00007 0.00007 2.11016 A8 2.10600 -0.00001 0.00000 -0.00022 -0.00022 2.10577 A9 1.99308 0.00000 0.00000 0.00015 0.00015 1.99323 A10 2.11011 -0.00001 0.00000 -0.00007 -0.00007 2.11004 A11 2.10560 0.00003 0.00000 0.00020 0.00020 2.10580 A12 1.99320 -0.00001 0.00000 0.00001 0.00001 1.99320 A13 2.12530 -0.00001 0.00000 -0.00008 -0.00008 2.12521 A14 2.11110 0.00000 0.00000 -0.00001 -0.00001 2.11109 A15 1.57665 0.00000 0.00000 0.00016 0.00016 1.57681 A16 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A17 1.98635 0.00001 0.00000 0.00015 0.00015 1.98650 A18 1.49506 0.00000 0.00000 -0.00009 -0.00009 1.49497 A19 2.10686 0.00001 0.00000 0.00000 0.00000 2.10686 A20 2.09686 -0.00001 0.00000 -0.00002 -0.00002 2.09685 A21 2.06542 -0.00001 0.00000 0.00004 0.00004 2.06545 A22 2.10707 -0.00001 0.00000 -0.00020 -0.00020 2.10688 A23 2.09677 0.00001 0.00000 0.00007 0.00007 2.09684 A24 2.06538 0.00001 0.00000 0.00007 0.00007 2.06545 A25 1.09607 0.00002 0.00000 0.00028 0.00028 1.09636 A26 1.09627 0.00004 0.00000 0.00003 0.00003 1.09629 D1 -2.97118 0.00000 0.00000 -0.00026 -0.00026 -2.97144 D2 -0.01135 -0.00001 0.00000 -0.00059 -0.00059 -0.01194 D3 -1.48535 0.00001 0.00000 -0.00003 -0.00003 -1.48538 D4 1.47448 0.00000 0.00000 -0.00036 -0.00036 1.47412 D5 0.58427 0.00000 0.00000 -0.00002 -0.00002 0.58425 D6 -2.73908 -0.00001 0.00000 -0.00035 -0.00035 -2.73944 D7 1.94632 0.00001 0.00000 0.00051 0.00051 1.94682 D8 -2.22466 0.00001 0.00000 0.00064 0.00064 -2.22402 D9 -0.24100 0.00002 0.00000 0.00083 0.00083 -0.24017 D10 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D11 2.71367 0.00003 0.00000 0.00034 0.00034 2.71401 D12 -2.71444 -0.00001 0.00000 -0.00005 -0.00005 -2.71449 D13 -0.00073 0.00003 0.00000 0.00034 0.00034 -0.00039 D14 -1.97790 0.00000 0.00000 -0.00024 -0.00024 -1.97814 D15 1.56406 -0.00001 0.00000 -0.00024 -0.00024 1.56382 D16 1.97890 -0.00005 0.00000 -0.00063 -0.00063 1.97828 D17 -1.56371 -0.00002 0.00000 -0.00029 -0.00029 -1.56399 D18 -0.58430 0.00000 0.00000 -0.00007 -0.00007 -0.58437 D19 2.73960 0.00000 0.00000 -0.00022 -0.00022 2.73938 D20 2.97139 0.00001 0.00000 0.00020 0.00020 2.97159 D21 0.01210 0.00000 0.00000 0.00005 0.00005 0.01215 D22 1.48542 0.00001 0.00000 0.00020 0.00020 1.48562 D23 -1.47387 0.00001 0.00000 0.00006 0.00006 -1.47381 D24 -1.94633 0.00000 0.00000 0.00006 0.00006 -1.94627 D25 0.24085 0.00000 0.00000 0.00010 0.00010 0.24096 D26 2.22454 0.00000 0.00000 0.00008 0.00008 2.22462 D27 -0.00017 0.00001 0.00000 0.00013 0.00013 -0.00004 D28 -2.96320 0.00001 0.00000 0.00045 0.00045 -2.96275 D29 2.96234 0.00001 0.00000 0.00026 0.00026 2.96261 D30 -0.00069 0.00001 0.00000 0.00059 0.00059 -0.00010 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-6.063460D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,15) 2.3778 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0855 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3776 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(6,1,7) 120.9511 -DE/DX = 0.0 ! ! A2 A(6,1,15) 90.3401 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.7778 -DE/DX = 0.0 ! ! A4 A(7,1,15) 85.6508 -DE/DX = 0.0 ! ! A5 A(7,1,16) 113.3691 -DE/DX = 0.0 ! ! A6 A(15,1,16) 113.8003 -DE/DX = 0.0 ! ! A7 A(3,2,8) 120.8994 -DE/DX = 0.0 ! ! A8 A(3,2,15) 120.6648 -DE/DX = 0.0 ! ! A9 A(8,2,15) 114.1949 -DE/DX = 0.0 ! ! A10 A(2,3,9) 120.9005 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6421 -DE/DX = 0.0 ! ! A12 A(9,3,14) 114.2017 -DE/DX = 0.0 ! ! A13 A(5,4,10) 121.7705 -DE/DX = 0.0 ! ! A14 A(5,4,13) 120.9572 -DE/DX = 0.0 ! ! A15 A(5,4,14) 90.3353 -DE/DX = 0.0 ! ! A16 A(10,4,13) 113.3658 -DE/DX = 0.0 ! ! A17 A(10,4,14) 113.8096 -DE/DX = 0.0 ! ! A18 A(13,4,14) 85.6606 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7139 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1414 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3396 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7265 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.136 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3373 -DE/DX = 0.0 ! ! A25 A(3,14,4) 62.8003 -DE/DX = 0.0 ! ! A26 A(1,15,2) 62.8114 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -170.2361 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.6503 -DE/DX = 0.0 ! ! D3 D(15,1,6,5) -85.1045 -DE/DX = 0.0 ! ! D4 D(15,1,6,12) 84.4813 -DE/DX = 0.0 ! ! D5 D(16,1,6,5) 33.4762 -DE/DX = 0.0 ! ! D6 D(16,1,6,12) -156.9379 -DE/DX = 0.0 ! ! D7 D(6,1,15,2) 111.5157 -DE/DX = 0.0 ! ! D8 D(7,1,15,2) -127.4635 -DE/DX = 0.0 ! ! D9 D(16,1,15,2) -13.8085 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D11 D(8,2,3,14) 155.4818 -DE/DX = 0.0 ! ! D12 D(15,2,3,9) -155.526 -DE/DX = 0.0 ! ! D13 D(15,2,3,14) -0.0416 -DE/DX = 0.0 ! ! D14 D(3,2,15,1) -113.3252 -DE/DX = 0.0 ! ! D15 D(8,2,15,1) 89.6141 -DE/DX = 0.0 ! ! D16 D(2,3,14,4) 113.3829 -DE/DX = 0.0 ! ! D17 D(9,3,14,4) -89.5937 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -33.4778 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 156.9673 -DE/DX = 0.0 ! ! D20 D(13,4,5,6) 170.2483 -DE/DX = 0.0 ! ! D21 D(13,4,5,11) 0.6933 -DE/DX = 0.0 ! ! D22 D(14,4,5,6) 85.1084 -DE/DX = 0.0 ! ! D23 D(14,4,5,11) -84.4466 -DE/DX = 0.0 ! ! D24 D(5,4,14,3) -111.5164 -DE/DX = 0.0 ! ! D25 D(10,4,14,3) 13.7998 -DE/DX = 0.0 ! ! D26 D(13,4,14,3) 127.4566 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0096 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -169.7789 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) 169.7296 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) -0.0396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.711149 -1.030788 -1.011946 2 6 0 -1.021470 -1.882891 -0.148631 3 6 0 -1.504838 -1.056303 0.847496 4 6 0 -0.276191 0.655962 1.022001 5 6 0 0.957969 0.051484 1.144989 6 6 0 1.451878 -0.792234 0.127412 7 1 0 1.008984 -1.792827 -1.719873 8 1 0 -1.487409 -1.907325 -1.125753 9 1 0 -2.359802 -0.415403 0.672134 10 1 0 -0.664487 0.971792 0.058731 11 1 0 1.489211 0.080686 2.095946 12 1 0 2.345602 -1.381075 0.332174 13 1 0 -0.727857 1.174114 1.857518 14 1 0 -1.331193 -1.289443 1.891098 15 1 0 -0.460884 -2.776394 0.098420 16 1 0 0.063747 -0.272964 -1.442010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115031 0.000000 3 C 2.892883 1.381724 0.000000 4 C 2.820799 2.893370 2.114681 0.000000 5 C 2.425819 3.055067 2.716820 1.379735 0.000000 6 C 1.379755 2.717201 3.054574 2.425651 1.411124 7 H 1.081929 2.568979 3.667854 3.894370 3.407568 8 H 2.369584 1.082803 2.149012 3.556731 3.869506 9 H 3.556060 2.149025 1.082805 2.368895 3.383663 10 H 2.655004 2.884380 2.332704 1.085547 2.158537 11 H 3.391127 3.898368 3.437397 2.144981 1.089674 12 H 2.144947 3.438047 3.898324 3.391045 2.153700 13 H 3.894374 3.668258 2.568774 1.081930 2.147092 14 H 3.558894 2.146766 1.083335 2.377595 2.755907 15 H 2.377754 1.083347 2.147014 3.559239 3.332468 16 H 1.085533 2.332893 2.883733 2.655148 2.756349 6 7 8 9 10 6 C 0.000000 7 H 2.147045 0.000000 8 H 3.384266 2.568670 0.000000 9 H 3.868802 4.355193 2.493852 0.000000 10 H 2.755994 3.688773 3.220174 2.274789 0.000000 11 H 2.153720 4.277983 4.815786 4.133793 3.095598 12 H 1.089681 2.483341 4.134545 4.815488 3.830325 13 H 3.407497 4.961560 4.355696 2.568062 1.811239 14 H 3.332160 4.332313 3.083435 1.818752 2.985842 15 H 2.756155 2.536554 1.818690 3.083718 3.753922 16 H 2.158619 1.811260 2.275355 3.219236 2.081337 11 12 13 14 15 11 H 0.000000 12 H 2.445618 0.000000 13 H 2.483510 4.278063 0.000000 14 H 3.142275 3.994680 2.536583 0.000000 15 H 3.994482 3.142916 4.332691 2.486394 0.000000 16 H 3.830685 3.095562 3.688842 3.753491 2.985854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378090 -1.410791 0.509698 2 6 0 1.457511 -0.689295 -0.254089 3 6 0 1.455556 0.692428 -0.253838 4 6 0 -0.381323 1.410006 0.509595 5 6 0 -1.261058 0.704208 -0.285127 6 6 0 -1.259457 -0.706915 -0.284956 7 1 0 -0.263212 -2.481041 0.400444 8 1 0 1.985668 -1.244742 0.510759 9 1 0 1.982100 1.249108 0.511228 10 1 0 -0.065390 1.040602 1.480234 11 1 0 -1.847729 1.220715 -1.044356 12 1 0 -1.845495 -1.224901 -1.043675 13 1 0 -0.268746 2.480516 0.400474 14 1 0 1.291884 1.244510 -1.171460 15 1 0 1.294771 -1.241883 -1.171587 16 1 0 -0.062679 -1.040733 1.480241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988433 3.8659822 2.4553762 ********************************************************************** 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 -- -1.05763 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61925 -0.58824 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46230 -0.46105 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34929 -0.08931 0.47063 0.36872 0.04117 2 1PX -0.04159 0.11785 -0.05604 0.05854 -0.16478 3 1PY 0.09840 -0.03969 -0.01115 -0.08490 0.02295 4 1PZ -0.05784 0.03548 -0.05757 0.12095 -0.05074 5 2 C 1S 0.27699 0.50619 0.11934 -0.12812 -0.40898 6 1PX -0.04598 0.04464 -0.03270 -0.05727 -0.03729 7 1PY 0.06283 0.14408 -0.08515 -0.08315 0.27844 8 1PZ 0.01258 -0.00506 0.01092 0.06215 0.00321 9 3 C 1S 0.27709 0.50618 -0.11929 -0.12786 0.40901 10 1PX -0.04583 0.04509 0.03291 -0.05750 0.03663 11 1PY -0.06289 -0.14397 -0.08514 0.08316 0.27845 12 1PZ 0.01255 -0.00512 -0.01094 0.06221 -0.00316 13 4 C 1S 0.34942 -0.08935 -0.47054 0.36867 -0.04143 14 1PX -0.04136 0.11778 0.05602 0.05844 0.16476 15 1PY -0.09850 0.03996 -0.01105 0.08506 0.02323 16 1PZ -0.05785 0.03549 0.05755 0.12100 0.05069 17 5 C 1S 0.42082 -0.30402 -0.28777 -0.26967 -0.18313 18 1PX 0.08926 0.01576 -0.08288 0.14967 0.01611 19 1PY -0.06837 0.06943 -0.20476 0.20413 -0.12118 20 1PZ 0.05901 -0.01163 -0.06468 0.17734 -0.00875 21 6 C 1S 0.42076 -0.30400 0.28793 -0.26954 0.18324 22 1PX 0.08907 0.01593 0.08333 0.15016 -0.01596 23 1PY 0.06862 -0.06941 -0.20457 -0.20385 -0.12108 24 1PZ 0.05896 -0.01160 0.06471 0.17736 0.00864 25 7 H 1S 0.12143 -0.01630 0.22682 0.21652 -0.00746 26 8 H 1S 0.11319 0.21069 0.07931 -0.01913 -0.28971 27 9 H 1S 0.11325 0.21068 -0.07932 -0.01892 0.28970 28 10 H 1S 0.16153 -0.00775 -0.17525 0.23628 0.03394 29 11 H 1S 0.13875 -0.12363 -0.13515 -0.18309 -0.11905 30 12 H 1S 0.13872 -0.12363 0.13523 -0.18300 0.11916 31 13 H 1S 0.12148 -0.01630 -0.22678 0.21653 0.00729 32 14 H 1S 0.11893 0.19665 -0.08202 -0.05935 0.27195 33 15 H 1S 0.11887 0.19662 0.08205 -0.05946 -0.27199 34 16 H 1S 0.16148 -0.00772 0.17529 0.23627 -0.03409 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61925 -0.58824 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06003 -0.00920 -0.00419 -0.02875 2 1PX -0.15011 -0.01519 0.08330 0.24094 -0.01003 3 1PY 0.11904 -0.34617 -0.09867 -0.04796 0.04891 4 1PZ -0.25296 -0.15541 0.15883 0.30674 -0.14797 5 2 C 1S 0.14384 0.01037 -0.00308 -0.02075 -0.02210 6 1PX 0.03201 0.00577 0.20014 -0.10948 0.11659 7 1PY -0.09370 -0.09565 -0.04446 -0.19119 -0.56113 8 1PZ -0.04967 -0.13630 0.42619 -0.22217 0.02988 9 3 C 1S -0.14381 0.01035 -0.00307 -0.02075 -0.02204 10 1PX -0.03169 0.00555 0.19998 -0.10990 0.11507 11 1PY -0.09366 0.09571 0.04490 0.19094 0.56146 12 1PZ 0.04976 -0.13631 0.42627 -0.22201 0.03013 13 4 C 1S 0.23977 0.06009 -0.00928 -0.00422 -0.02882 14 1PX 0.14976 -0.01584 0.08303 0.24079 -0.00979 15 1PY 0.11933 0.34622 0.09883 0.04845 -0.04928 16 1PZ 0.25307 -0.15538 0.15878 0.30677 -0.14801 17 5 C 1S -0.28058 0.00133 0.02508 -0.01986 0.01982 18 1PX 0.07059 -0.13060 -0.20762 -0.18608 0.14042 19 1PY -0.16658 0.29703 -0.03825 -0.28639 -0.05492 20 1PZ 0.11746 -0.23172 -0.13239 -0.15996 0.07093 21 6 C 1S 0.28061 0.00137 0.02497 -0.01987 0.01977 22 1PX -0.07035 -0.13001 -0.20770 -0.18674 0.14026 23 1PY -0.16666 -0.29740 0.03782 0.28594 0.05525 24 1PZ -0.11730 -0.23162 -0.13231 -0.15998 0.07089 25 7 H 1S -0.18738 0.26308 0.05771 0.03525 -0.03376 26 8 H 1S 0.07774 -0.02119 0.28213 -0.07451 0.25520 27 9 H 1S -0.07759 -0.02120 0.28218 -0.07440 0.25528 28 10 H 1S 0.24398 -0.14801 0.10461 0.23680 -0.10537 29 11 H 1S -0.25961 0.24392 0.13836 0.04714 -0.10220 30 12 H 1S 0.25957 0.24395 0.13828 0.04713 -0.10224 31 13 H 1S 0.18735 0.26316 0.05767 0.03523 -0.03405 32 14 H 1S -0.12477 0.11915 -0.24209 0.19880 0.16998 33 15 H 1S 0.12475 0.11913 -0.24205 0.19890 0.17005 34 16 H 1S -0.24397 -0.14805 0.10469 0.23682 -0.10542 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46230 -0.46105 -0.44020 -0.42924 1 1 C 1S 0.05069 0.00781 0.05259 0.00580 -0.01052 2 1PX -0.08793 0.31100 -0.11899 -0.07416 0.10568 3 1PY 0.48466 -0.04641 -0.01040 -0.32993 0.05674 4 1PZ 0.11776 -0.23111 -0.29099 -0.03763 0.23660 5 2 C 1S 0.02233 -0.01000 0.00128 0.00356 -0.00030 6 1PX 0.00032 -0.30510 -0.11417 0.16848 -0.15845 7 1PY -0.00369 0.03365 -0.00253 0.10887 0.00085 8 1PZ 0.04551 0.18487 -0.27270 -0.04928 -0.37597 9 3 C 1S -0.02237 -0.01003 -0.00093 0.00355 0.00039 10 1PX -0.00025 -0.30119 0.12378 0.16889 0.15842 11 1PY -0.00337 -0.03461 -0.00116 -0.10838 0.00106 12 1PZ -0.04549 0.19378 0.26658 -0.04934 0.37597 13 4 C 1S -0.05069 0.00617 -0.05285 0.00566 0.01047 14 1PX 0.08698 0.31468 0.10877 -0.07474 -0.10602 15 1PY 0.48470 0.04665 -0.01213 0.32983 0.05685 16 1PZ -0.11781 -0.22149 0.29844 -0.03696 -0.23670 17 5 C 1S -0.06368 -0.02202 0.06593 0.04703 -0.02024 18 1PX -0.14261 0.28076 -0.25588 -0.04240 0.14694 19 1PY 0.00384 -0.18438 0.02841 -0.38693 0.00543 20 1PZ -0.20131 -0.27935 -0.20243 0.19846 0.13768 21 6 C 1S 0.06372 -0.02407 -0.06522 0.04690 0.02031 22 1PX 0.14282 0.28841 0.24667 -0.04258 -0.14728 23 1PY 0.00423 0.18574 0.02237 0.38694 0.00533 24 1PZ 0.20123 -0.27278 0.21110 0.19876 -0.13717 25 7 H 1S -0.34743 0.08601 0.05220 0.26968 -0.06242 26 8 H 1S 0.03506 -0.02837 -0.20489 -0.00881 -0.28250 27 9 H 1S -0.03494 -0.02161 0.20566 -0.00879 0.28248 28 10 H 1S -0.18672 -0.08807 0.20205 -0.15823 -0.18453 29 11 H 1S 0.12684 -0.05019 0.27375 -0.22216 -0.16190 30 12 H 1S -0.12688 -0.05903 -0.27166 -0.22272 0.16170 31 13 H 1S 0.34734 0.08425 -0.05535 0.26961 0.06264 32 14 H 1S 0.02454 -0.09500 -0.19812 -0.03125 -0.27953 33 15 H 1S -0.02446 -0.08828 0.20113 -0.03133 0.27953 34 16 H 1S 0.18671 -0.09459 -0.19889 -0.15863 0.18427 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05769 0.04418 0.08125 -0.01811 -0.04918 2 1PX 0.46803 0.03304 0.47963 0.03085 -0.34776 3 1PY 0.16088 0.03753 0.14529 -0.00619 -0.09860 4 1PZ -0.26424 0.04381 -0.28370 -0.02189 0.17989 5 2 C 1S -0.02593 -0.07495 -0.04538 0.07003 0.05846 6 1PX -0.21568 0.47829 0.21461 -0.48691 -0.34833 7 1PY 0.02278 0.10061 0.04257 -0.07093 -0.05677 8 1PZ 0.10794 -0.18636 -0.09104 0.19685 0.14637 9 3 C 1S 0.02515 -0.07533 -0.04532 -0.07025 -0.05854 10 1PX 0.22022 0.47649 0.21348 0.48765 0.34860 11 1PY 0.02260 -0.09949 -0.04174 -0.06971 -0.05587 12 1PZ -0.10962 -0.18498 -0.09047 -0.19690 -0.14629 13 4 C 1S -0.05728 0.04478 0.08122 0.01829 0.04927 14 1PX -0.46798 0.03756 0.47998 -0.02966 0.34815 15 1PY 0.15939 -0.03904 -0.14421 -0.00660 -0.09792 16 1PZ 0.26449 0.04116 -0.28358 0.02121 -0.17993 17 5 C 1S -0.00053 -0.00639 0.00428 -0.01676 0.05371 18 1PX -0.20497 0.34283 -0.22938 0.34336 -0.30378 19 1PY 0.03503 -0.02163 0.04715 -0.00888 0.00258 20 1PZ 0.25267 -0.29776 0.20936 -0.29217 0.29855 21 6 C 1S 0.00050 -0.00632 0.00419 0.01673 -0.05363 22 1PX 0.20822 0.34058 -0.22848 -0.34371 0.30362 23 1PY 0.03554 0.02195 -0.04756 -0.00963 0.00311 24 1PZ -0.25571 -0.29550 0.20885 0.29279 -0.29865 25 7 H 1S -0.04141 -0.00857 -0.00705 -0.00184 -0.02135 26 8 H 1S -0.05223 -0.00992 -0.04848 -0.04315 0.00073 27 9 H 1S 0.05221 -0.01029 -0.04861 0.04300 -0.00082 28 10 H 1S -0.00617 0.09706 -0.01211 0.07274 -0.01733 29 11 H 1S -0.05372 0.00688 0.03355 0.01104 -0.00104 30 12 H 1S 0.05379 0.00644 0.03360 -0.01087 0.00091 31 13 H 1S 0.04124 -0.00896 -0.00708 0.00183 0.02129 32 14 H 1S 0.07555 -0.02392 -0.04276 0.03131 0.00202 33 15 H 1S -0.07567 -0.02307 -0.04266 -0.03131 -0.00196 34 16 H 1S 0.00716 0.09705 -0.01196 -0.07276 0.01737 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19367 0.20971 0.21009 0.21630 1 1 C 1S 0.03945 -0.14408 -0.02935 -0.01822 -0.14548 2 1PX -0.13020 0.22029 0.00114 0.00921 0.11014 3 1PY 0.22569 -0.08926 0.00138 -0.04008 -0.40397 4 1PZ -0.02680 0.31175 -0.00574 -0.01825 -0.07946 5 2 C 1S 0.01086 0.00307 0.20482 -0.02761 -0.01614 6 1PX -0.00029 -0.01142 -0.07150 -0.17115 0.00052 7 1PY 0.02357 -0.00191 0.62754 0.01232 0.01626 8 1PZ 0.00049 -0.00453 0.02044 -0.39965 0.04780 9 3 C 1S -0.01087 0.00311 -0.20530 -0.02223 -0.01621 10 1PX 0.00020 -0.01142 0.06498 -0.17286 0.00054 11 1PY 0.02356 0.00181 0.62729 -0.03025 -0.01610 12 1PZ -0.00051 -0.00454 -0.03149 -0.39899 0.04777 13 4 C 1S -0.03958 -0.14404 0.02906 -0.01918 -0.14487 14 1PX 0.12986 0.22005 -0.00094 0.00922 0.10862 15 1PY 0.22612 0.08949 0.00249 0.04005 0.40406 16 1PZ 0.02699 0.31187 0.00540 -0.01843 -0.08036 17 5 C 1S -0.14339 0.07211 0.00654 0.02415 0.24153 18 1PX 0.05653 0.29658 0.00670 0.00108 0.07174 19 1PY 0.56934 0.06248 -0.03677 0.01776 0.15067 20 1PZ 0.04737 0.29528 -0.00627 0.00470 0.06938 21 6 C 1S 0.14351 0.07209 -0.00593 0.02413 0.24249 22 1PX -0.05758 0.29689 -0.00659 0.00129 0.07270 23 1PY 0.56913 -0.06202 -0.03721 -0.01677 -0.15075 24 1PZ -0.04732 0.29510 0.00636 0.00451 0.06991 25 7 H 1S 0.24693 0.04545 0.02611 -0.02872 -0.29822 26 8 H 1S 0.00908 0.00538 0.17125 0.40994 -0.02809 27 9 H 1S -0.00905 0.00539 -0.15986 0.41481 -0.02809 28 10 H 1S 0.07518 -0.20591 -0.01919 0.03903 0.28614 29 11 H 1S -0.11070 0.31090 0.01425 -0.02106 -0.16607 30 12 H 1S 0.11083 0.31077 -0.01479 -0.02054 -0.16627 31 13 H 1S -0.24696 0.04568 -0.02703 -0.02790 -0.29858 32 14 H 1S -0.00330 -0.00746 -0.17191 -0.36323 0.06337 33 15 H 1S 0.00328 -0.00747 0.16145 -0.36814 0.06343 34 16 H 1S -0.07521 -0.20568 0.02001 0.03838 0.28562 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22491 0.22902 0.23496 0.23825 1 1 C 1S 0.21322 0.16670 0.39967 0.00834 0.18664 2 1PX -0.23193 0.01933 0.04605 -0.01073 0.05147 3 1PY 0.03817 0.11588 -0.14234 -0.01540 -0.36946 4 1PZ -0.34145 0.15131 0.14480 0.01118 -0.00751 5 2 C 1S 0.00711 0.08893 0.09929 0.47088 0.02687 6 1PX 0.01921 0.03847 0.02263 0.13195 -0.00505 7 1PY 0.00766 0.02391 -0.06814 0.03135 0.04012 8 1PZ -0.00265 0.01465 -0.01960 0.06245 -0.02924 9 3 C 1S -0.00716 -0.08896 0.09923 -0.47081 -0.02652 10 1PX -0.01920 -0.03850 0.02241 -0.13203 0.00499 11 1PY 0.00756 0.02379 0.06779 0.03110 0.04039 12 1PZ 0.00287 -0.01445 -0.01958 -0.06218 0.02923 13 4 C 1S -0.21351 -0.16698 0.39977 -0.00845 -0.18672 14 1PX 0.23209 -0.01950 0.04566 0.01070 -0.05022 15 1PY 0.03972 0.11579 0.14275 -0.01548 -0.36999 16 1PZ 0.34133 -0.15129 0.14470 -0.01123 0.00835 17 5 C 1S 0.35268 0.34022 -0.00635 -0.07382 -0.15075 18 1PX 0.24866 -0.13151 -0.05828 0.04254 -0.07907 19 1PY 0.03174 -0.05550 -0.03347 -0.00464 0.28480 20 1PZ 0.17395 -0.15558 -0.08053 0.07036 -0.10195 21 6 C 1S -0.35196 -0.34019 -0.00654 0.07375 0.15183 22 1PX -0.24861 0.13187 -0.05831 -0.04255 0.07814 23 1PY 0.03071 -0.05520 0.03314 -0.00472 0.28412 24 1PZ -0.17385 0.15564 -0.08042 -0.07032 0.10131 25 7 H 1S -0.14883 0.00159 -0.38413 -0.00017 -0.43403 26 8 H 1S -0.00321 -0.07167 -0.07839 -0.40780 0.02322 27 9 H 1S 0.00306 0.07153 -0.07812 0.40752 -0.02355 28 10 H 1S -0.20103 0.31427 -0.32125 -0.00296 0.02431 29 11 H 1S -0.04863 -0.39968 -0.05165 0.11423 -0.11109 30 12 H 1S 0.04799 0.39980 -0.05149 -0.11416 0.10957 31 13 H 1S 0.14798 -0.00136 -0.38447 0.00033 0.43451 32 14 H 1S 0.00456 0.03600 -0.10349 0.25310 0.01871 33 15 H 1S -0.00429 -0.03578 -0.10372 -0.25294 -0.01904 34 16 H 1S 0.20168 -0.31417 -0.32142 0.00302 -0.02508 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09278 0.00129 0.10178 -0.31166 2 1PX -0.12650 -0.00452 0.04626 -0.02348 3 1PY -0.14394 0.02446 0.01119 -0.08966 4 1PZ -0.22887 0.01056 0.05699 -0.17364 5 2 C 1S -0.04511 0.10653 -0.35941 0.06475 6 1PX -0.00385 -0.16406 -0.05215 -0.01027 7 1PY 0.03335 0.00582 0.27297 -0.01619 8 1PZ 0.00738 -0.45102 0.04878 0.00128 9 3 C 1S -0.04520 -0.10860 -0.35895 -0.06481 10 1PX -0.00372 0.16362 -0.05249 0.01029 11 1PY -0.03319 0.00462 -0.27288 -0.01619 12 1PZ 0.00759 0.45144 0.04615 -0.00128 13 4 C 1S 0.09193 -0.00077 0.10175 0.31165 14 1PX -0.12685 0.00477 0.04621 0.02354 15 1PY 0.14236 0.02438 -0.01136 -0.08957 16 1PZ -0.22883 -0.01019 0.05700 0.17354 17 5 C 1S -0.29842 0.01279 0.01752 0.06274 18 1PX 0.06818 0.01016 -0.03859 -0.19805 19 1PY -0.24282 -0.02364 0.01505 0.05176 20 1PZ 0.12812 0.01381 -0.02874 -0.26132 21 6 C 1S -0.29796 -0.01261 0.01770 -0.06283 22 1PX 0.06795 -0.01033 -0.03849 0.19803 23 1PY 0.24404 -0.02381 -0.01493 0.05233 24 1PZ 0.12820 -0.01398 -0.02861 0.26126 25 7 H 1S -0.19997 0.02435 -0.06179 0.10414 26 8 H 1S 0.04098 0.27199 0.33061 -0.05606 27 9 H 1S 0.04079 -0.27014 0.33218 0.05611 28 10 H 1S 0.17221 0.01546 -0.12850 -0.38427 29 11 H 1S 0.39614 0.01063 -0.05140 -0.28375 30 12 H 1S 0.39648 -0.01101 -0.05135 0.28385 31 13 H 1S -0.19831 -0.02463 -0.06153 -0.10417 32 14 H 1S 0.04579 0.42743 0.37296 0.05658 33 15 H 1S 0.04566 -0.42522 0.37544 -0.05654 34 16 H 1S 0.17205 -0.01620 -0.12846 0.38440 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98521 3 1PY -0.03046 0.00284 1.08812 4 1PZ 0.03546 0.02435 0.04795 1.07113 5 2 C 1S 0.01369 0.10884 0.04834 -0.06666 1.11901 6 1PX -0.13439 -0.39936 -0.14946 0.22188 0.01118 7 1PY -0.01959 -0.08628 -0.01764 0.05021 -0.05836 8 1PZ 0.04797 0.17360 0.05812 -0.09422 -0.00608 9 3 C 1S -0.00428 0.00869 -0.00406 -0.01255 0.30560 10 1PX 0.03244 0.00865 0.00736 0.01818 -0.07330 11 1PY -0.00088 0.02248 0.01020 -0.01452 -0.49445 12 1PZ -0.01396 -0.00302 -0.00280 -0.00979 0.03016 13 4 C 1S -0.03372 -0.04132 -0.02949 0.01851 -0.00427 14 1PX -0.04139 -0.22929 -0.07255 0.12805 0.00866 15 1PY 0.02939 0.07198 0.02697 -0.04449 0.00410 16 1PZ 0.01850 0.12786 0.04475 -0.11504 -0.01252 17 5 C 1S -0.00276 0.00242 -0.01312 -0.00889 -0.00624 18 1PX 0.00707 0.00224 0.01874 0.01476 -0.03931 19 1PY 0.00749 -0.02567 0.01554 -0.00068 0.00575 20 1PZ -0.01580 0.02079 -0.00112 -0.01488 0.02945 21 6 C 1S 0.29856 -0.33423 0.25586 -0.27034 -0.00181 22 1PX 0.36434 0.19569 0.34455 -0.51679 -0.02099 23 1PY -0.23847 0.30685 -0.06587 0.18018 -0.00431 24 1PZ 0.25174 -0.62793 0.12699 0.07712 0.02366 25 7 H 1S 0.55285 0.07365 -0.80663 -0.10587 -0.00496 26 8 H 1S -0.00045 0.02488 0.00043 -0.01253 0.55471 27 9 H 1S 0.00896 0.03438 0.01422 -0.02080 -0.00971 28 10 H 1S 0.00453 0.00084 0.01640 0.00242 -0.00850 29 11 H 1S 0.03982 -0.05916 0.02661 -0.01998 0.00346 30 12 H 1S -0.01270 0.01416 -0.00702 0.02012 0.00421 31 13 H 1S 0.01341 0.01320 0.00996 -0.00218 0.00904 32 14 H 1S 0.00882 0.03340 0.01346 -0.01842 -0.00744 33 15 H 1S 0.00666 0.01388 0.00273 -0.01078 0.55446 34 16 H 1S 0.55221 0.24667 0.30661 0.70769 0.00531 6 7 8 9 10 6 1PX 1.02287 7 1PY -0.00960 1.02274 8 1PZ 0.03898 0.00816 1.11575 9 3 C 1S -0.07477 0.49419 0.03035 1.11900 10 1PX 0.66195 0.05362 -0.22472 0.01099 1.02282 11 1PY -0.05000 -0.64640 0.01971 0.05840 0.00965 12 1PZ -0.22449 -0.02050 0.19340 -0.00604 0.03902 13 4 C 1S 0.03246 0.00097 -0.01398 0.01373 -0.13453 14 1PX 0.00873 -0.02250 -0.00304 0.10909 -0.40001 15 1PY -0.00740 0.01015 0.00282 -0.04817 0.14870 16 1PZ 0.01813 0.01458 -0.00979 -0.06672 0.22194 17 5 C 1S 0.01331 0.00014 -0.00548 -0.00180 0.00219 18 1PX 0.21620 0.02965 -0.08627 -0.02102 -0.00771 19 1PY -0.02299 -0.00579 0.01100 0.00427 -0.00049 20 1PZ -0.17250 -0.02488 0.06737 0.02367 0.01322 21 6 C 1S 0.00221 0.00068 0.00570 -0.00626 0.01333 22 1PX -0.00770 0.02386 -0.00273 -0.03935 0.21609 23 1PY 0.00048 0.00601 -0.00784 -0.00583 0.02341 24 1PZ 0.01322 -0.02094 0.00326 0.02952 -0.17261 25 7 H 1S 0.00254 -0.00106 -0.00024 0.00902 0.00545 26 8 H 1S 0.38421 -0.39813 0.59526 -0.00971 0.01900 27 9 H 1S 0.01905 -0.01497 -0.01896 0.55472 0.38312 28 10 H 1S 0.05384 0.00742 -0.01924 0.00530 -0.02226 29 11 H 1S -0.00329 -0.00007 0.00160 0.00421 -0.02532 30 12 H 1S -0.02530 -0.00146 0.00860 0.00347 -0.00331 31 13 H 1S 0.00541 0.01367 -0.00214 -0.00498 0.00255 32 14 H 1S 0.01690 -0.01199 0.00262 0.55443 -0.14447 33 15 H 1S -0.14371 -0.39671 -0.69513 -0.00746 0.01683 34 16 H 1S -0.02224 0.00132 0.01236 -0.00852 0.05384 11 12 13 14 15 11 1PY 1.02278 12 1PZ -0.00812 1.11571 13 4 C 1S 0.01926 0.04796 1.12397 14 1PX 0.08530 0.17365 0.03114 0.98518 15 1PY -0.01706 -0.05773 0.03053 -0.00303 1.08811 16 1PZ -0.04962 -0.09412 0.03545 0.02444 -0.04791 17 5 C 1S -0.00067 0.00572 0.29854 -0.33372 -0.25653 18 1PX -0.02390 -0.00273 0.36382 0.19728 -0.34398 19 1PY 0.00596 0.00784 0.23929 -0.30642 -0.06728 20 1PZ 0.02097 0.00326 0.25175 -0.62749 -0.12838 21 6 C 1S -0.00011 -0.00549 -0.00276 0.00240 0.01311 22 1PX -0.02900 -0.08612 0.00709 0.00220 -0.01877 23 1PY -0.00578 -0.01116 -0.00747 0.02565 0.01553 24 1PZ 0.02439 0.06733 -0.01581 0.02078 0.00116 25 7 H 1S -0.01364 -0.00214 0.01342 0.01323 -0.00993 26 8 H 1S 0.01503 -0.01896 0.00897 0.03441 -0.01414 27 9 H 1S 0.39901 0.59537 -0.00043 0.02492 -0.00037 28 10 H 1S -0.00138 0.01235 0.55218 0.24710 -0.30608 29 11 H 1S 0.00139 0.00859 -0.01270 0.01419 0.00704 30 12 H 1S 0.00006 0.00161 0.03983 -0.05906 -0.02675 31 13 H 1S 0.00107 -0.00025 0.55286 0.07195 0.80679 32 14 H 1S 0.39641 -0.69516 0.00665 0.01386 -0.00269 33 15 H 1S 0.01207 0.00267 0.00880 0.03339 -0.01337 34 16 H 1S -0.00727 -0.01921 0.00452 0.00087 -0.01639 16 17 18 19 20 16 1PZ 1.07117 17 5 C 1S -0.27033 1.10056 18 1PX -0.51637 -0.05283 1.00961 19 1PY -0.18132 0.02892 -0.02689 0.99301 20 1PZ 0.07688 -0.03461 0.00527 -0.02304 1.05069 21 6 C 1S -0.00890 0.28490 -0.01599 -0.48759 0.03093 22 1PX 0.01476 -0.01712 0.36965 0.01468 -0.24231 23 1PY 0.00070 0.48754 -0.01252 -0.64804 0.01642 24 1PZ -0.01487 0.03086 -0.24242 -0.01673 0.31146 25 7 H 1S -0.00218 0.04892 -0.00303 -0.06705 0.00974 26 8 H 1S -0.02079 0.00203 0.00865 -0.00211 -0.00718 27 9 H 1S -0.01253 0.00801 -0.03165 0.00792 0.03353 28 10 H 1S 0.70778 0.00167 -0.02993 -0.00610 0.00068 29 11 H 1S 0.02011 0.56720 -0.42588 0.37948 -0.56423 30 12 H 1S -0.02001 -0.01954 0.00761 0.01995 -0.00999 31 13 H 1S -0.10582 -0.01343 -0.01603 -0.00253 -0.00266 32 14 H 1S -0.01076 0.00071 -0.02827 0.00426 0.02080 33 15 H 1S -0.01840 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S 0.00241 -0.01652 0.03879 0.01711 -0.03439 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05271 1.00950 23 1PY -0.02903 0.02695 0.99313 24 1PZ -0.03462 0.00521 0.02306 1.05071 25 7 H 1S -0.01343 -0.01601 0.00249 -0.00267 0.86534 26 8 H 1S 0.00800 -0.03159 -0.00797 0.03353 0.00681 27 9 H 1S 0.00204 0.00865 0.00212 -0.00719 -0.00197 28 10 H 1S -0.01652 0.03882 -0.01704 -0.03439 0.00059 29 11 H 1S -0.01954 0.00769 -0.01994 -0.01002 -0.01274 30 12 H 1S 0.56718 -0.42531 -0.38056 -0.56396 -0.01992 31 13 H 1S 0.04892 -0.00317 0.06705 0.00972 0.00220 32 14 H 1S 0.00161 0.00249 -0.00098 -0.00105 -0.00233 33 15 H 1S 0.00071 -0.02820 -0.00431 0.02078 0.00619 34 16 H 1S 0.00166 -0.02994 0.00605 0.00067 -0.00635 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S -0.02606 0.86255 28 10 H 1S 0.00584 0.00611 0.85079 29 11 H 1S 0.00247 0.00015 0.07759 0.86250 30 12 H 1S 0.00015 0.00247 0.00758 -0.01511 0.86251 31 13 H 1S -0.00197 0.00681 -0.00635 -0.01992 -0.01275 32 14 H 1S 0.07692 -0.01058 0.00105 0.00669 0.00308 33 15 H 1S -0.01057 0.07693 0.00253 0.00308 0.00669 34 16 H 1S 0.00610 0.00585 0.04876 0.00758 0.07759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00618 0.85616 33 15 H 1S -0.00233 -0.02616 0.85614 34 16 H 1S 0.00060 0.00254 0.00105 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98521 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07113 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02287 7 1PY 0.00000 1.02274 8 1PZ 0.00000 0.00000 1.11575 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02278 12 1PZ 0.00000 1.11571 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07117 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00961 19 1PY 0.00000 0.00000 0.00000 0.99301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00950 23 1PY 0.00000 0.00000 0.99313 24 1PZ 0.00000 0.00000 0.00000 1.05071 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85616 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07113 5 2 C 1S 1.11901 6 1PX 1.02287 7 1PY 1.02274 8 1PZ 1.11575 9 3 C 1S 1.11900 10 1PX 1.02282 11 1PY 1.02278 12 1PZ 1.11571 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08811 16 1PZ 1.07117 17 5 C 1S 1.10056 18 1PX 1.00961 19 1PY 0.99301 20 1PZ 1.05069 21 6 C 1S 1.10056 22 1PX 1.00950 23 1PY 0.99313 24 1PZ 1.05071 25 7 H 1S 0.86534 26 8 H 1S 0.86256 27 9 H 1S 0.86255 28 10 H 1S 0.85079 29 11 H 1S 0.86250 30 12 H 1S 0.86251 31 13 H 1S 0.86534 32 14 H 1S 0.85616 33 15 H 1S 0.85614 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280305 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153873 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153901 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862553 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.856157 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.268442 2 C -0.280370 3 C -0.280305 4 C -0.268424 5 C -0.153873 6 C -0.153901 7 H 0.134656 8 H 0.137440 9 H 0.137447 10 H 0.149209 11 H 0.137504 12 H 0.137494 13 H 0.134659 14 H 0.143843 15 H 0.143855 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015422 2 C 0.000925 3 C 0.000985 4 C 0.015444 5 C -0.016369 6 C -0.016407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0008 Z= 0.1476 Tot= 0.5519 N-N= 1.440442082441D+02 E-N=-2.461385579832D+02 KE=-2.102699491363D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057627 -1.075175 2 O -0.952678 -0.971444 3 O -0.926232 -0.941273 4 O -0.805956 -0.818313 5 O -0.751847 -0.777574 6 O -0.656494 -0.680201 7 O -0.619251 -0.613078 8 O -0.588244 -0.586475 9 O -0.530478 -0.499586 10 O -0.512344 -0.489811 11 O -0.501761 -0.505175 12 O -0.462295 -0.453838 13 O -0.461048 -0.480566 14 O -0.440197 -0.447689 15 O -0.429244 -0.457717 16 O -0.327543 -0.360855 17 O -0.325332 -0.354729 18 V 0.017317 -0.260074 19 V 0.030671 -0.254566 20 V 0.098257 -0.218332 21 V 0.184947 -0.168047 22 V 0.193668 -0.188133 23 V 0.209710 -0.151723 24 V 0.210091 -0.237053 25 V 0.216297 -0.211591 26 V 0.218235 -0.178878 27 V 0.224914 -0.243696 28 V 0.229020 -0.244554 29 V 0.234962 -0.245845 30 V 0.238251 -0.189027 31 V 0.239734 -0.207068 32 V 0.244451 -0.201746 33 V 0.244619 -0.228601 34 V 0.249274 -0.209637 Total kinetic energy from orbitals=-2.102699491363D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FTS|RPM6|ZDO|C6H10|WCC14|06-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,0.7111489234,-1.0 307879427,-1.0119456806|C,-1.0214697307,-1.882890552,-0.1486314282|C,- 1.5048383495,-1.0563025789,0.8474956367|C,-0.2761912634,0.6559617955,1 .0220012688|C,0.9579685463,0.051484456,1.1449887941|C,1.4518779944,-0. 7922344069,0.1274122081|H,1.0089835159,-1.7928266526,-1.7198730497|H,- 1.4874088686,-1.9073254438,-1.1257526424|H,-2.3598019125,-0.4154025033 ,0.6721339773|H,-0.6644865353,0.9717917807,0.0587306728|H,1.489210579, 0.0806860871,2.0959457546|H,2.3456024459,-1.3810753961,0.3321736708|H, -0.7278569141,1.1741136557,1.8575182416|H,-1.3311926349,-1.2894428953, 1.8910983502|H,-0.46088375,-2.7763941694,0.0984201788|H,0.0637472741,- 0.2729638741,-1.4420098629||Version=EM64W-G09RevD.01|State=1-A|HF=0.11 28603|RMSD=5.477e-009|RMSF=1.792e-005|Dipole=-0.2034047,-0.0463354,-0. 0602291|PG=C01 [X(C6H10)]||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 12:01:03 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.7111489234,-1.0307879427,-1.0119456806 C,0,-1.0214697307,-1.882890552,-0.1486314282 C,0,-1.5048383495,-1.0563025789,0.8474956367 C,0,-0.2761912634,0.6559617955,1.0220012688 C,0,0.9579685463,0.051484456,1.1449887941 C,0,1.4518779944,-0.7922344069,0.1274122081 H,0,1.0089835159,-1.7928266526,-1.7198730497 H,0,-1.4874088686,-1.9073254438,-1.1257526424 H,0,-2.3598019125,-0.4154025033,0.6721339773 H,0,-0.6644865353,0.9717917807,0.0587306728 H,0,1.489210579,0.0806860871,2.0959457546 H,0,2.3456024459,-1.3810753961,0.3321736708 H,0,-0.7278569141,1.1741136557,1.8575182416 H,0,-1.3311926349,-1.2894428953,1.8910983502 H,0,-0.46088375,-2.7763941694,0.0984201788 H,0,0.0637472741,-0.2729638741,-1.4420098629 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,15) 2.3778 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0855 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3817 calculate D2E/DX2 analytically ! ! R6 R(2,8) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.0833 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,14) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.3797 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.0855 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(4,14) 2.3776 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.4111 calculate D2E/DX2 analytically ! ! R15 R(5,11) 1.0897 calculate D2E/DX2 analytically ! ! R16 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! A1 A(6,1,7) 120.9511 calculate D2E/DX2 analytically ! ! A2 A(6,1,15) 90.3401 calculate D2E/DX2 analytically ! ! A3 A(6,1,16) 121.7778 calculate D2E/DX2 analytically ! ! A4 A(7,1,15) 85.6508 calculate D2E/DX2 analytically ! ! A5 A(7,1,16) 113.3691 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 113.8003 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 120.8994 calculate D2E/DX2 analytically ! ! A8 A(3,2,15) 120.6648 calculate D2E/DX2 analytically ! ! A9 A(8,2,15) 114.1949 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 120.9005 calculate D2E/DX2 analytically ! ! A11 A(2,3,14) 120.6421 calculate D2E/DX2 analytically ! ! A12 A(9,3,14) 114.2017 calculate D2E/DX2 analytically ! ! A13 A(5,4,10) 121.7705 calculate D2E/DX2 analytically ! ! A14 A(5,4,13) 120.9572 calculate D2E/DX2 analytically ! ! A15 A(5,4,14) 90.3353 calculate D2E/DX2 analytically ! ! A16 A(10,4,13) 113.3658 calculate D2E/DX2 analytically ! ! A17 A(10,4,14) 113.8096 calculate D2E/DX2 analytically ! ! A18 A(13,4,14) 85.6606 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 120.7139 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 120.1414 calculate D2E/DX2 analytically ! ! A21 A(6,5,11) 118.3396 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 120.7265 calculate D2E/DX2 analytically ! ! A23 A(1,6,12) 120.136 calculate D2E/DX2 analytically ! ! A24 A(5,6,12) 118.3373 calculate D2E/DX2 analytically ! ! A25 A(3,14,4) 62.8003 calculate D2E/DX2 analytically ! ! A26 A(1,15,2) 62.8114 calculate D2E/DX2 analytically ! ! D1 D(7,1,6,5) -170.2361 calculate D2E/DX2 analytically ! ! D2 D(7,1,6,12) -0.6503 calculate D2E/DX2 analytically ! ! D3 D(15,1,6,5) -85.1045 calculate D2E/DX2 analytically ! ! D4 D(15,1,6,12) 84.4813 calculate D2E/DX2 analytically ! ! D5 D(16,1,6,5) 33.4762 calculate D2E/DX2 analytically ! ! D6 D(16,1,6,12) -156.9379 calculate D2E/DX2 analytically ! ! D7 D(6,1,15,2) 111.5157 calculate D2E/DX2 analytically ! ! D8 D(7,1,15,2) -127.4635 calculate D2E/DX2 analytically ! ! D9 D(16,1,15,2) -13.8085 calculate D2E/DX2 analytically ! ! D10 D(8,2,3,9) -0.0026 calculate D2E/DX2 analytically ! ! D11 D(8,2,3,14) 155.4818 calculate D2E/DX2 analytically ! ! D12 D(15,2,3,9) -155.526 calculate D2E/DX2 analytically ! ! D13 D(15,2,3,14) -0.0416 calculate D2E/DX2 analytically ! ! D14 D(3,2,15,1) -113.3252 calculate D2E/DX2 analytically ! ! D15 D(8,2,15,1) 89.6141 calculate D2E/DX2 analytically ! ! D16 D(2,3,14,4) 113.3829 calculate D2E/DX2 analytically ! ! D17 D(9,3,14,4) -89.5937 calculate D2E/DX2 analytically ! ! D18 D(10,4,5,6) -33.4778 calculate D2E/DX2 analytically ! ! D19 D(10,4,5,11) 156.9673 calculate D2E/DX2 analytically ! ! D20 D(13,4,5,6) 170.2483 calculate D2E/DX2 analytically ! ! D21 D(13,4,5,11) 0.6933 calculate D2E/DX2 analytically ! ! D22 D(14,4,5,6) 85.1084 calculate D2E/DX2 analytically ! ! D23 D(14,4,5,11) -84.4466 calculate D2E/DX2 analytically ! ! D24 D(5,4,14,3) -111.5164 calculate D2E/DX2 analytically ! ! D25 D(10,4,14,3) 13.7998 calculate D2E/DX2 analytically ! ! D26 D(13,4,14,3) 127.4566 calculate D2E/DX2 analytically ! ! D27 D(4,5,6,1) -0.0096 calculate D2E/DX2 analytically ! ! D28 D(4,5,6,12) -169.7789 calculate D2E/DX2 analytically ! ! D29 D(11,5,6,1) 169.7296 calculate D2E/DX2 analytically ! ! D30 D(11,5,6,12) -0.0396 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 0.711149 -1.030788 -1.011946 2 6 0 -1.021470 -1.882891 -0.148631 3 6 0 -1.504838 -1.056303 0.847496 4 6 0 -0.276191 0.655962 1.022001 5 6 0 0.957969 0.051484 1.144989 6 6 0 1.451878 -0.792234 0.127412 7 1 0 1.008984 -1.792827 -1.719873 8 1 0 -1.487409 -1.907325 -1.125753 9 1 0 -2.359802 -0.415403 0.672134 10 1 0 -0.664487 0.971792 0.058731 11 1 0 1.489211 0.080686 2.095946 12 1 0 2.345602 -1.381075 0.332174 13 1 0 -0.727857 1.174114 1.857518 14 1 0 -1.331193 -1.289443 1.891098 15 1 0 -0.460884 -2.776394 0.098420 16 1 0 0.063747 -0.272964 -1.442010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 2.115031 0.000000 3 C 2.892883 1.381724 0.000000 4 C 2.820799 2.893370 2.114681 0.000000 5 C 2.425819 3.055067 2.716820 1.379735 0.000000 6 C 1.379755 2.717201 3.054574 2.425651 1.411124 7 H 1.081929 2.568979 3.667854 3.894370 3.407568 8 H 2.369584 1.082803 2.149012 3.556731 3.869506 9 H 3.556060 2.149025 1.082805 2.368895 3.383663 10 H 2.655004 2.884380 2.332704 1.085547 2.158537 11 H 3.391127 3.898368 3.437397 2.144981 1.089674 12 H 2.144947 3.438047 3.898324 3.391045 2.153700 13 H 3.894374 3.668258 2.568774 1.081930 2.147092 14 H 3.558894 2.146766 1.083335 2.377595 2.755907 15 H 2.377754 1.083347 2.147014 3.559239 3.332468 16 H 1.085533 2.332893 2.883733 2.655148 2.756349 6 7 8 9 10 6 C 0.000000 7 H 2.147045 0.000000 8 H 3.384266 2.568670 0.000000 9 H 3.868802 4.355193 2.493852 0.000000 10 H 2.755994 3.688773 3.220174 2.274789 0.000000 11 H 2.153720 4.277983 4.815786 4.133793 3.095598 12 H 1.089681 2.483341 4.134545 4.815488 3.830325 13 H 3.407497 4.961560 4.355696 2.568062 1.811239 14 H 3.332160 4.332313 3.083435 1.818752 2.985842 15 H 2.756155 2.536554 1.818690 3.083718 3.753922 16 H 2.158619 1.811260 2.275355 3.219236 2.081337 11 12 13 14 15 11 H 0.000000 12 H 2.445618 0.000000 13 H 2.483510 4.278063 0.000000 14 H 3.142275 3.994680 2.536583 0.000000 15 H 3.994482 3.142916 4.332691 2.486394 0.000000 16 H 3.830685 3.095562 3.688842 3.753491 2.985854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378090 -1.410791 0.509698 2 6 0 1.457511 -0.689295 -0.254089 3 6 0 1.455556 0.692428 -0.253838 4 6 0 -0.381323 1.410006 0.509595 5 6 0 -1.261058 0.704208 -0.285127 6 6 0 -1.259457 -0.706915 -0.284956 7 1 0 -0.263212 -2.481041 0.400444 8 1 0 1.985668 -1.244742 0.510759 9 1 0 1.982100 1.249108 0.511228 10 1 0 -0.065390 1.040602 1.480234 11 1 0 -1.847729 1.220715 -1.044356 12 1 0 -1.845495 -1.224901 -1.043675 13 1 0 -0.268746 2.480516 0.400474 14 1 0 1.291884 1.244510 -1.171460 15 1 0 1.294771 -1.241883 -1.171587 16 1 0 -0.062679 -1.040733 1.480241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3988433 3.8659822 2.4553762 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.714487153087 -2.666007869296 0.963189227377 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 2.754296773287 -1.302579407966 -0.480158124793 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.750602307784 1.308498444901 -0.479684408324 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.720596374904 2.664525715985 0.962995734457 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.383055089833 1.330760719909 -0.538812579597 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.380029196050 -1.335874926127 -0.538488840243 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 -0.497397794143 -4.688488137403 0.756729215691 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 3.752368596614 -2.352221373233 0.965194074304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 3.745626906628 2.360471844285 0.966080036843 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -0.123569708784 1.966452509976 2.797236388952 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.491702231461 2.306817190594 -1.973546661724 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -3.487479559688 -2.314728260896 -1.972259334774 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.507856580125 4.687495676261 0.756786577247 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.441306120474 2.351783248220 -2.213738593321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.446763010385 -2.346817884311 -2.213978479334 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -0.118446363079 -1.966700877935 2.797250722852 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 144.0442082441 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\wcc14\Desktop\Yr3 Computational-Tranistion State\Exercise 1\butadiene with ethyleneTS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=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) = 0.112860255017 A.U. after 2 cycles NFock= 1 Conv=0.24D-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=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.43D-04 Max=8.92D-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=3.57D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.51D-08 Max=4.42D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 1 RMS=9.06D-09 Max=1.00D-07 NDo= 51 LinEq1: Iter= 10 NonCon= 0 RMS=2.11D-09 Max=1.69D-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 -- -1.05763 -0.95268 -0.92623 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61925 -0.58824 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50176 -0.46230 -0.46105 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32754 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19367 Alpha virt. eigenvalues -- 0.20971 0.21009 0.21630 0.21824 0.22491 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24927 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05763 -0.95268 -0.92623 -0.80596 -0.75185 1 1 C 1S 0.34929 -0.08931 0.47063 0.36872 0.04117 2 1PX -0.04159 0.11785 -0.05604 0.05854 -0.16478 3 1PY 0.09840 -0.03969 -0.01115 -0.08490 0.02295 4 1PZ -0.05784 0.03548 -0.05757 0.12095 -0.05074 5 2 C 1S 0.27699 0.50619 0.11934 -0.12812 -0.40898 6 1PX -0.04598 0.04464 -0.03270 -0.05727 -0.03729 7 1PY 0.06283 0.14408 -0.08515 -0.08315 0.27844 8 1PZ 0.01258 -0.00506 0.01092 0.06215 0.00321 9 3 C 1S 0.27709 0.50618 -0.11929 -0.12786 0.40901 10 1PX -0.04583 0.04509 0.03291 -0.05750 0.03663 11 1PY -0.06289 -0.14397 -0.08514 0.08316 0.27845 12 1PZ 0.01255 -0.00512 -0.01094 0.06221 -0.00316 13 4 C 1S 0.34942 -0.08935 -0.47054 0.36867 -0.04143 14 1PX -0.04136 0.11778 0.05602 0.05844 0.16476 15 1PY -0.09850 0.03996 -0.01105 0.08506 0.02323 16 1PZ -0.05785 0.03549 0.05755 0.12100 0.05069 17 5 C 1S 0.42082 -0.30402 -0.28777 -0.26967 -0.18313 18 1PX 0.08926 0.01576 -0.08288 0.14967 0.01611 19 1PY -0.06837 0.06943 -0.20476 0.20413 -0.12118 20 1PZ 0.05901 -0.01163 -0.06468 0.17734 -0.00875 21 6 C 1S 0.42076 -0.30400 0.28793 -0.26954 0.18324 22 1PX 0.08907 0.01593 0.08333 0.15016 -0.01596 23 1PY 0.06862 -0.06941 -0.20457 -0.20385 -0.12108 24 1PZ 0.05896 -0.01160 0.06471 0.17736 0.00864 25 7 H 1S 0.12143 -0.01630 0.22682 0.21652 -0.00746 26 8 H 1S 0.11319 0.21069 0.07931 -0.01913 -0.28971 27 9 H 1S 0.11325 0.21068 -0.07932 -0.01892 0.28970 28 10 H 1S 0.16153 -0.00775 -0.17525 0.23628 0.03394 29 11 H 1S 0.13875 -0.12363 -0.13515 -0.18309 -0.11905 30 12 H 1S 0.13872 -0.12363 0.13523 -0.18300 0.11916 31 13 H 1S 0.12148 -0.01630 -0.22678 0.21653 0.00729 32 14 H 1S 0.11893 0.19665 -0.08202 -0.05935 0.27195 33 15 H 1S 0.11887 0.19662 0.08205 -0.05946 -0.27199 34 16 H 1S 0.16148 -0.00772 0.17529 0.23627 -0.03409 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61925 -0.58824 -0.53048 -0.51234 1 1 C 1S -0.23981 0.06003 -0.00920 -0.00419 -0.02875 2 1PX -0.15011 -0.01519 0.08330 0.24094 -0.01003 3 1PY 0.11904 -0.34617 -0.09867 -0.04796 0.04891 4 1PZ -0.25296 -0.15541 0.15883 0.30674 -0.14797 5 2 C 1S 0.14384 0.01037 -0.00308 -0.02075 -0.02210 6 1PX 0.03201 0.00577 0.20014 -0.10948 0.11659 7 1PY -0.09370 -0.09565 -0.04446 -0.19119 -0.56113 8 1PZ -0.04967 -0.13630 0.42619 -0.22217 0.02988 9 3 C 1S -0.14381 0.01035 -0.00307 -0.02075 -0.02204 10 1PX -0.03169 0.00555 0.19998 -0.10990 0.11507 11 1PY -0.09366 0.09571 0.04490 0.19094 0.56146 12 1PZ 0.04976 -0.13631 0.42627 -0.22201 0.03013 13 4 C 1S 0.23977 0.06009 -0.00928 -0.00422 -0.02882 14 1PX 0.14976 -0.01584 0.08303 0.24079 -0.00979 15 1PY 0.11933 0.34622 0.09883 0.04845 -0.04928 16 1PZ 0.25307 -0.15538 0.15878 0.30677 -0.14801 17 5 C 1S -0.28058 0.00133 0.02508 -0.01986 0.01982 18 1PX 0.07059 -0.13060 -0.20762 -0.18608 0.14042 19 1PY -0.16658 0.29703 -0.03825 -0.28639 -0.05492 20 1PZ 0.11746 -0.23172 -0.13239 -0.15996 0.07093 21 6 C 1S 0.28061 0.00137 0.02497 -0.01987 0.01977 22 1PX -0.07035 -0.13001 -0.20770 -0.18674 0.14026 23 1PY -0.16666 -0.29740 0.03782 0.28594 0.05525 24 1PZ -0.11730 -0.23162 -0.13231 -0.15998 0.07089 25 7 H 1S -0.18738 0.26308 0.05771 0.03525 -0.03376 26 8 H 1S 0.07774 -0.02119 0.28213 -0.07451 0.25520 27 9 H 1S -0.07759 -0.02120 0.28218 -0.07440 0.25528 28 10 H 1S 0.24398 -0.14801 0.10461 0.23680 -0.10537 29 11 H 1S -0.25961 0.24392 0.13836 0.04714 -0.10220 30 12 H 1S 0.25957 0.24395 0.13828 0.04713 -0.10224 31 13 H 1S 0.18735 0.26316 0.05767 0.03523 -0.03405 32 14 H 1S -0.12477 0.11915 -0.24209 0.19880 0.16998 33 15 H 1S 0.12475 0.11913 -0.24205 0.19890 0.17005 34 16 H 1S -0.24397 -0.14805 0.10469 0.23682 -0.10542 11 12 13 14 15 O O O O O Eigenvalues -- -0.50176 -0.46230 -0.46105 -0.44020 -0.42924 1 1 C 1S 0.05069 0.00781 0.05259 0.00580 -0.01052 2 1PX -0.08793 0.31100 -0.11899 -0.07416 0.10568 3 1PY 0.48466 -0.04641 -0.01040 -0.32993 0.05674 4 1PZ 0.11776 -0.23111 -0.29099 -0.03763 0.23660 5 2 C 1S 0.02233 -0.01000 0.00128 0.00356 -0.00030 6 1PX 0.00032 -0.30510 -0.11417 0.16848 -0.15845 7 1PY -0.00369 0.03365 -0.00253 0.10887 0.00085 8 1PZ 0.04551 0.18487 -0.27270 -0.04928 -0.37597 9 3 C 1S -0.02237 -0.01003 -0.00093 0.00355 0.00039 10 1PX -0.00025 -0.30119 0.12378 0.16889 0.15842 11 1PY -0.00337 -0.03461 -0.00116 -0.10838 0.00106 12 1PZ -0.04549 0.19378 0.26658 -0.04934 0.37597 13 4 C 1S -0.05069 0.00617 -0.05285 0.00566 0.01047 14 1PX 0.08698 0.31468 0.10877 -0.07474 -0.10602 15 1PY 0.48470 0.04665 -0.01213 0.32983 0.05685 16 1PZ -0.11781 -0.22149 0.29844 -0.03696 -0.23670 17 5 C 1S -0.06368 -0.02202 0.06593 0.04703 -0.02024 18 1PX -0.14261 0.28076 -0.25588 -0.04240 0.14694 19 1PY 0.00384 -0.18438 0.02841 -0.38693 0.00543 20 1PZ -0.20131 -0.27935 -0.20243 0.19846 0.13768 21 6 C 1S 0.06372 -0.02407 -0.06522 0.04690 0.02031 22 1PX 0.14282 0.28841 0.24667 -0.04258 -0.14728 23 1PY 0.00423 0.18574 0.02237 0.38694 0.00533 24 1PZ 0.20123 -0.27278 0.21110 0.19876 -0.13717 25 7 H 1S -0.34743 0.08601 0.05220 0.26968 -0.06242 26 8 H 1S 0.03506 -0.02837 -0.20489 -0.00881 -0.28250 27 9 H 1S -0.03494 -0.02161 0.20566 -0.00879 0.28248 28 10 H 1S -0.18672 -0.08807 0.20205 -0.15823 -0.18453 29 11 H 1S 0.12684 -0.05019 0.27375 -0.22216 -0.16190 30 12 H 1S -0.12688 -0.05903 -0.27166 -0.22272 0.16170 31 13 H 1S 0.34734 0.08425 -0.05535 0.26961 0.06264 32 14 H 1S 0.02454 -0.09500 -0.19812 -0.03125 -0.27953 33 15 H 1S -0.02446 -0.08828 0.20113 -0.03133 0.27953 34 16 H 1S 0.18671 -0.09459 -0.19889 -0.15863 0.18427 16 17 18 19 20 O O V V V Eigenvalues -- -0.32754 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S 0.05769 0.04418 0.08125 -0.01811 -0.04918 2 1PX 0.46803 0.03304 0.47963 0.03085 -0.34776 3 1PY 0.16088 0.03753 0.14529 -0.00619 -0.09860 4 1PZ -0.26424 0.04381 -0.28370 -0.02189 0.17989 5 2 C 1S -0.02593 -0.07495 -0.04538 0.07003 0.05846 6 1PX -0.21568 0.47829 0.21461 -0.48691 -0.34833 7 1PY 0.02278 0.10061 0.04257 -0.07093 -0.05677 8 1PZ 0.10794 -0.18636 -0.09104 0.19685 0.14637 9 3 C 1S 0.02515 -0.07533 -0.04532 -0.07025 -0.05854 10 1PX 0.22022 0.47649 0.21348 0.48765 0.34860 11 1PY 0.02260 -0.09949 -0.04174 -0.06971 -0.05587 12 1PZ -0.10962 -0.18498 -0.09047 -0.19690 -0.14629 13 4 C 1S -0.05728 0.04478 0.08122 0.01829 0.04927 14 1PX -0.46798 0.03756 0.47998 -0.02966 0.34815 15 1PY 0.15939 -0.03904 -0.14421 -0.00660 -0.09792 16 1PZ 0.26449 0.04116 -0.28358 0.02121 -0.17993 17 5 C 1S -0.00053 -0.00639 0.00428 -0.01676 0.05371 18 1PX -0.20497 0.34283 -0.22938 0.34336 -0.30378 19 1PY 0.03503 -0.02163 0.04715 -0.00888 0.00258 20 1PZ 0.25267 -0.29776 0.20936 -0.29217 0.29855 21 6 C 1S 0.00050 -0.00632 0.00419 0.01673 -0.05363 22 1PX 0.20822 0.34058 -0.22848 -0.34371 0.30362 23 1PY 0.03554 0.02195 -0.04756 -0.00963 0.00311 24 1PZ -0.25571 -0.29550 0.20885 0.29279 -0.29865 25 7 H 1S -0.04141 -0.00857 -0.00705 -0.00184 -0.02135 26 8 H 1S -0.05223 -0.00992 -0.04848 -0.04315 0.00073 27 9 H 1S 0.05221 -0.01029 -0.04861 0.04300 -0.00082 28 10 H 1S -0.00617 0.09706 -0.01211 0.07274 -0.01733 29 11 H 1S -0.05372 0.00688 0.03355 0.01104 -0.00104 30 12 H 1S 0.05379 0.00644 0.03360 -0.01087 0.00091 31 13 H 1S 0.04124 -0.00896 -0.00708 0.00183 0.02129 32 14 H 1S 0.07555 -0.02392 -0.04276 0.03131 0.00202 33 15 H 1S -0.07567 -0.02307 -0.04266 -0.03131 -0.00196 34 16 H 1S 0.00716 0.09705 -0.01196 -0.07276 0.01737 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19367 0.20971 0.21009 0.21630 1 1 C 1S 0.03945 -0.14408 -0.02935 -0.01822 -0.14548 2 1PX -0.13020 0.22029 0.00114 0.00921 0.11014 3 1PY 0.22569 -0.08926 0.00138 -0.04008 -0.40397 4 1PZ -0.02680 0.31175 -0.00574 -0.01825 -0.07946 5 2 C 1S 0.01086 0.00307 0.20482 -0.02761 -0.01614 6 1PX -0.00029 -0.01142 -0.07150 -0.17115 0.00052 7 1PY 0.02357 -0.00191 0.62754 0.01232 0.01626 8 1PZ 0.00049 -0.00453 0.02044 -0.39965 0.04780 9 3 C 1S -0.01087 0.00311 -0.20530 -0.02223 -0.01621 10 1PX 0.00020 -0.01142 0.06498 -0.17286 0.00054 11 1PY 0.02356 0.00181 0.62729 -0.03025 -0.01610 12 1PZ -0.00051 -0.00454 -0.03149 -0.39899 0.04777 13 4 C 1S -0.03958 -0.14404 0.02906 -0.01918 -0.14487 14 1PX 0.12986 0.22005 -0.00094 0.00922 0.10862 15 1PY 0.22612 0.08949 0.00249 0.04005 0.40406 16 1PZ 0.02699 0.31187 0.00540 -0.01843 -0.08036 17 5 C 1S -0.14339 0.07211 0.00654 0.02415 0.24153 18 1PX 0.05653 0.29658 0.00670 0.00108 0.07174 19 1PY 0.56934 0.06248 -0.03677 0.01776 0.15067 20 1PZ 0.04737 0.29528 -0.00627 0.00470 0.06938 21 6 C 1S 0.14351 0.07209 -0.00593 0.02413 0.24249 22 1PX -0.05758 0.29689 -0.00659 0.00129 0.07270 23 1PY 0.56913 -0.06202 -0.03721 -0.01677 -0.15075 24 1PZ -0.04732 0.29510 0.00636 0.00451 0.06991 25 7 H 1S 0.24693 0.04545 0.02611 -0.02872 -0.29822 26 8 H 1S 0.00908 0.00538 0.17125 0.40994 -0.02809 27 9 H 1S -0.00905 0.00539 -0.15986 0.41481 -0.02809 28 10 H 1S 0.07518 -0.20591 -0.01919 0.03903 0.28614 29 11 H 1S -0.11070 0.31090 0.01425 -0.02106 -0.16607 30 12 H 1S 0.11083 0.31077 -0.01479 -0.02054 -0.16627 31 13 H 1S -0.24696 0.04568 -0.02703 -0.02790 -0.29858 32 14 H 1S -0.00330 -0.00746 -0.17191 -0.36323 0.06337 33 15 H 1S 0.00328 -0.00747 0.16145 -0.36814 0.06343 34 16 H 1S -0.07521 -0.20568 0.02001 0.03838 0.28562 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22491 0.22902 0.23496 0.23825 1 1 C 1S 0.21322 0.16670 0.39967 0.00834 0.18664 2 1PX -0.23193 0.01933 0.04605 -0.01073 0.05147 3 1PY 0.03817 0.11588 -0.14234 -0.01540 -0.36946 4 1PZ -0.34145 0.15131 0.14480 0.01118 -0.00751 5 2 C 1S 0.00711 0.08893 0.09929 0.47088 0.02687 6 1PX 0.01921 0.03847 0.02263 0.13195 -0.00505 7 1PY 0.00766 0.02391 -0.06814 0.03135 0.04012 8 1PZ -0.00265 0.01465 -0.01960 0.06245 -0.02924 9 3 C 1S -0.00716 -0.08896 0.09923 -0.47081 -0.02652 10 1PX -0.01920 -0.03850 0.02241 -0.13203 0.00499 11 1PY 0.00756 0.02379 0.06779 0.03110 0.04039 12 1PZ 0.00287 -0.01445 -0.01958 -0.06218 0.02923 13 4 C 1S -0.21351 -0.16698 0.39977 -0.00845 -0.18672 14 1PX 0.23209 -0.01950 0.04566 0.01070 -0.05022 15 1PY 0.03972 0.11579 0.14275 -0.01548 -0.36999 16 1PZ 0.34133 -0.15129 0.14470 -0.01123 0.00835 17 5 C 1S 0.35268 0.34022 -0.00635 -0.07382 -0.15075 18 1PX 0.24866 -0.13151 -0.05828 0.04254 -0.07907 19 1PY 0.03174 -0.05550 -0.03347 -0.00464 0.28480 20 1PZ 0.17395 -0.15558 -0.08053 0.07036 -0.10195 21 6 C 1S -0.35196 -0.34019 -0.00654 0.07375 0.15183 22 1PX -0.24861 0.13187 -0.05831 -0.04255 0.07814 23 1PY 0.03071 -0.05520 0.03314 -0.00472 0.28412 24 1PZ -0.17385 0.15564 -0.08042 -0.07032 0.10131 25 7 H 1S -0.14883 0.00159 -0.38413 -0.00017 -0.43403 26 8 H 1S -0.00321 -0.07167 -0.07839 -0.40780 0.02322 27 9 H 1S 0.00306 0.07153 -0.07812 0.40752 -0.02355 28 10 H 1S -0.20103 0.31427 -0.32125 -0.00296 0.02431 29 11 H 1S -0.04863 -0.39968 -0.05165 0.11423 -0.11109 30 12 H 1S 0.04799 0.39980 -0.05149 -0.11416 0.10957 31 13 H 1S 0.14798 -0.00136 -0.38447 0.00033 0.43451 32 14 H 1S 0.00456 0.03600 -0.10349 0.25310 0.01871 33 15 H 1S -0.00429 -0.03578 -0.10372 -0.25294 -0.01904 34 16 H 1S 0.20168 -0.31417 -0.32142 0.00302 -0.02508 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24927 1 1 C 1S 0.09278 0.00129 0.10178 -0.31166 2 1PX -0.12650 -0.00452 0.04626 -0.02348 3 1PY -0.14394 0.02446 0.01119 -0.08966 4 1PZ -0.22887 0.01056 0.05699 -0.17364 5 2 C 1S -0.04511 0.10653 -0.35941 0.06475 6 1PX -0.00385 -0.16406 -0.05215 -0.01027 7 1PY 0.03335 0.00582 0.27297 -0.01619 8 1PZ 0.00738 -0.45102 0.04878 0.00128 9 3 C 1S -0.04520 -0.10860 -0.35895 -0.06481 10 1PX -0.00372 0.16362 -0.05249 0.01029 11 1PY -0.03319 0.00462 -0.27288 -0.01619 12 1PZ 0.00759 0.45144 0.04615 -0.00128 13 4 C 1S 0.09193 -0.00077 0.10175 0.31165 14 1PX -0.12685 0.00477 0.04621 0.02354 15 1PY 0.14236 0.02438 -0.01136 -0.08957 16 1PZ -0.22883 -0.01019 0.05700 0.17354 17 5 C 1S -0.29842 0.01279 0.01752 0.06274 18 1PX 0.06818 0.01016 -0.03859 -0.19805 19 1PY -0.24282 -0.02364 0.01505 0.05176 20 1PZ 0.12812 0.01381 -0.02874 -0.26132 21 6 C 1S -0.29796 -0.01261 0.01770 -0.06283 22 1PX 0.06795 -0.01033 -0.03849 0.19803 23 1PY 0.24404 -0.02381 -0.01493 0.05233 24 1PZ 0.12820 -0.01398 -0.02861 0.26126 25 7 H 1S -0.19997 0.02435 -0.06179 0.10414 26 8 H 1S 0.04098 0.27199 0.33061 -0.05606 27 9 H 1S 0.04079 -0.27014 0.33218 0.05611 28 10 H 1S 0.17221 0.01546 -0.12850 -0.38427 29 11 H 1S 0.39614 0.01063 -0.05140 -0.28375 30 12 H 1S 0.39648 -0.01101 -0.05135 0.28385 31 13 H 1S -0.19831 -0.02463 -0.06153 -0.10417 32 14 H 1S 0.04579 0.42743 0.37296 0.05658 33 15 H 1S 0.04566 -0.42522 0.37544 -0.05654 34 16 H 1S 0.17205 -0.01620 -0.12846 0.38440 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.03121 0.98521 3 1PY -0.03046 0.00284 1.08812 4 1PZ 0.03546 0.02435 0.04795 1.07113 5 2 C 1S 0.01369 0.10884 0.04834 -0.06666 1.11901 6 1PX -0.13439 -0.39936 -0.14946 0.22188 0.01118 7 1PY -0.01959 -0.08628 -0.01764 0.05021 -0.05836 8 1PZ 0.04797 0.17360 0.05812 -0.09422 -0.00608 9 3 C 1S -0.00428 0.00869 -0.00406 -0.01255 0.30560 10 1PX 0.03244 0.00865 0.00736 0.01818 -0.07330 11 1PY -0.00088 0.02248 0.01020 -0.01452 -0.49445 12 1PZ -0.01396 -0.00302 -0.00280 -0.00979 0.03016 13 4 C 1S -0.03372 -0.04132 -0.02949 0.01851 -0.00427 14 1PX -0.04139 -0.22929 -0.07255 0.12805 0.00866 15 1PY 0.02939 0.07198 0.02697 -0.04449 0.00410 16 1PZ 0.01850 0.12786 0.04475 -0.11504 -0.01252 17 5 C 1S -0.00276 0.00242 -0.01312 -0.00889 -0.00624 18 1PX 0.00707 0.00224 0.01874 0.01476 -0.03931 19 1PY 0.00749 -0.02567 0.01554 -0.00068 0.00575 20 1PZ -0.01580 0.02079 -0.00112 -0.01488 0.02945 21 6 C 1S 0.29856 -0.33423 0.25586 -0.27034 -0.00181 22 1PX 0.36434 0.19569 0.34455 -0.51679 -0.02099 23 1PY -0.23847 0.30685 -0.06587 0.18018 -0.00431 24 1PZ 0.25174 -0.62793 0.12699 0.07712 0.02366 25 7 H 1S 0.55285 0.07365 -0.80663 -0.10587 -0.00496 26 8 H 1S -0.00045 0.02488 0.00043 -0.01253 0.55471 27 9 H 1S 0.00896 0.03438 0.01422 -0.02080 -0.00971 28 10 H 1S 0.00453 0.00084 0.01640 0.00242 -0.00850 29 11 H 1S 0.03982 -0.05916 0.02661 -0.01998 0.00346 30 12 H 1S -0.01270 0.01416 -0.00702 0.02012 0.00421 31 13 H 1S 0.01341 0.01320 0.00996 -0.00218 0.00904 32 14 H 1S 0.00882 0.03340 0.01346 -0.01842 -0.00744 33 15 H 1S 0.00666 0.01388 0.00273 -0.01078 0.55446 34 16 H 1S 0.55221 0.24667 0.30661 0.70769 0.00531 6 7 8 9 10 6 1PX 1.02287 7 1PY -0.00960 1.02274 8 1PZ 0.03898 0.00816 1.11575 9 3 C 1S -0.07477 0.49419 0.03035 1.11900 10 1PX 0.66195 0.05362 -0.22472 0.01099 1.02282 11 1PY -0.05000 -0.64640 0.01971 0.05840 0.00965 12 1PZ -0.22449 -0.02050 0.19340 -0.00604 0.03902 13 4 C 1S 0.03246 0.00097 -0.01398 0.01373 -0.13453 14 1PX 0.00873 -0.02250 -0.00304 0.10909 -0.40001 15 1PY -0.00740 0.01015 0.00282 -0.04817 0.14870 16 1PZ 0.01813 0.01458 -0.00979 -0.06672 0.22194 17 5 C 1S 0.01331 0.00014 -0.00548 -0.00180 0.00219 18 1PX 0.21620 0.02965 -0.08627 -0.02102 -0.00771 19 1PY -0.02299 -0.00579 0.01100 0.00427 -0.00049 20 1PZ -0.17250 -0.02488 0.06737 0.02367 0.01322 21 6 C 1S 0.00221 0.00068 0.00570 -0.00626 0.01333 22 1PX -0.00770 0.02386 -0.00273 -0.03935 0.21609 23 1PY 0.00048 0.00601 -0.00784 -0.00583 0.02341 24 1PZ 0.01322 -0.02094 0.00326 0.02952 -0.17261 25 7 H 1S 0.00254 -0.00106 -0.00024 0.00902 0.00545 26 8 H 1S 0.38421 -0.39813 0.59526 -0.00971 0.01900 27 9 H 1S 0.01905 -0.01497 -0.01896 0.55472 0.38312 28 10 H 1S 0.05384 0.00742 -0.01924 0.00530 -0.02226 29 11 H 1S -0.00329 -0.00007 0.00160 0.00421 -0.02532 30 12 H 1S -0.02530 -0.00146 0.00860 0.00347 -0.00331 31 13 H 1S 0.00541 0.01367 -0.00214 -0.00498 0.00255 32 14 H 1S 0.01690 -0.01199 0.00262 0.55443 -0.14447 33 15 H 1S -0.14371 -0.39671 -0.69513 -0.00746 0.01683 34 16 H 1S -0.02224 0.00132 0.01236 -0.00852 0.05384 11 12 13 14 15 11 1PY 1.02278 12 1PZ -0.00812 1.11571 13 4 C 1S 0.01926 0.04796 1.12397 14 1PX 0.08530 0.17365 0.03114 0.98518 15 1PY -0.01706 -0.05773 0.03053 -0.00303 1.08811 16 1PZ -0.04962 -0.09412 0.03545 0.02444 -0.04791 17 5 C 1S -0.00067 0.00572 0.29854 -0.33372 -0.25653 18 1PX -0.02390 -0.00273 0.36382 0.19728 -0.34398 19 1PY 0.00596 0.00784 0.23929 -0.30642 -0.06728 20 1PZ 0.02097 0.00326 0.25175 -0.62749 -0.12838 21 6 C 1S -0.00011 -0.00549 -0.00276 0.00240 0.01311 22 1PX -0.02900 -0.08612 0.00709 0.00220 -0.01877 23 1PY -0.00578 -0.01116 -0.00747 0.02565 0.01553 24 1PZ 0.02439 0.06733 -0.01581 0.02078 0.00116 25 7 H 1S -0.01364 -0.00214 0.01342 0.01323 -0.00993 26 8 H 1S 0.01503 -0.01896 0.00897 0.03441 -0.01414 27 9 H 1S 0.39901 0.59537 -0.00043 0.02492 -0.00037 28 10 H 1S -0.00138 0.01235 0.55218 0.24710 -0.30608 29 11 H 1S 0.00139 0.00859 -0.01270 0.01419 0.00704 30 12 H 1S 0.00006 0.00161 0.03983 -0.05906 -0.02675 31 13 H 1S 0.00107 -0.00025 0.55286 0.07195 0.80679 32 14 H 1S 0.39641 -0.69516 0.00665 0.01386 -0.00269 33 15 H 1S 0.01207 0.00267 0.00880 0.03339 -0.01337 34 16 H 1S -0.00727 -0.01921 0.00452 0.00087 -0.01639 16 17 18 19 20 16 1PZ 1.07117 17 5 C 1S -0.27033 1.10056 18 1PX -0.51637 -0.05283 1.00961 19 1PY -0.18132 0.02892 -0.02689 0.99301 20 1PZ 0.07688 -0.03461 0.00527 -0.02304 1.05069 21 6 C 1S -0.00890 0.28490 -0.01599 -0.48759 0.03093 22 1PX 0.01476 -0.01712 0.36965 0.01468 -0.24231 23 1PY 0.00070 0.48754 -0.01252 -0.64804 0.01642 24 1PZ -0.01487 0.03086 -0.24242 -0.01673 0.31146 25 7 H 1S -0.00218 0.04892 -0.00303 -0.06705 0.00974 26 8 H 1S -0.02079 0.00203 0.00865 -0.00211 -0.00718 27 9 H 1S -0.01253 0.00801 -0.03165 0.00792 0.03353 28 10 H 1S 0.70778 0.00167 -0.02993 -0.00610 0.00068 29 11 H 1S 0.02011 0.56720 -0.42588 0.37948 -0.56423 30 12 H 1S -0.02001 -0.01954 0.00761 0.01995 -0.00999 31 13 H 1S -0.10582 -0.01343 -0.01603 -0.00253 -0.00266 32 14 H 1S -0.01076 0.00071 -0.02827 0.00426 0.02080 33 15 H 1S -0.01840 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S 0.00241 -0.01652 0.03879 0.01711 -0.03439 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX -0.05271 1.00950 23 1PY -0.02903 0.02695 0.99313 24 1PZ -0.03462 0.00521 0.02306 1.05071 25 7 H 1S -0.01343 -0.01601 0.00249 -0.00267 0.86534 26 8 H 1S 0.00800 -0.03159 -0.00797 0.03353 0.00681 27 9 H 1S 0.00204 0.00865 0.00212 -0.00719 -0.00197 28 10 H 1S -0.01652 0.03882 -0.01704 -0.03439 0.00059 29 11 H 1S -0.01954 0.00769 -0.01994 -0.01002 -0.01274 30 12 H 1S 0.56718 -0.42531 -0.38056 -0.56396 -0.01992 31 13 H 1S 0.04892 -0.00317 0.06705 0.00972 0.00220 32 14 H 1S 0.00161 0.00249 -0.00098 -0.00105 -0.00233 33 15 H 1S 0.00071 -0.02820 -0.00431 0.02078 0.00619 34 16 H 1S 0.00166 -0.02994 0.00605 0.00067 -0.00635 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S -0.02606 0.86255 28 10 H 1S 0.00584 0.00611 0.85079 29 11 H 1S 0.00247 0.00015 0.07759 0.86250 30 12 H 1S 0.00015 0.00247 0.00758 -0.01511 0.86251 31 13 H 1S -0.00197 0.00681 -0.00635 -0.01992 -0.01275 32 14 H 1S 0.07692 -0.01058 0.00105 0.00669 0.00308 33 15 H 1S -0.01057 0.07693 0.00253 0.00308 0.00669 34 16 H 1S 0.00610 0.00585 0.04876 0.00758 0.07759 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00618 0.85616 33 15 H 1S -0.00233 -0.02616 0.85614 34 16 H 1S 0.00060 0.00254 0.00105 0.85079 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98521 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07113 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.11901 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.02287 7 1PY 0.00000 1.02274 8 1PZ 0.00000 0.00000 1.11575 9 3 C 1S 0.00000 0.00000 0.00000 1.11900 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02278 12 1PZ 0.00000 1.11571 13 4 C 1S 0.00000 0.00000 1.12397 14 1PX 0.00000 0.00000 0.00000 0.98518 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08811 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07117 17 5 C 1S 0.00000 1.10056 18 1PX 0.00000 0.00000 1.00961 19 1PY 0.00000 0.00000 0.00000 0.99301 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00950 23 1PY 0.00000 0.00000 0.99313 24 1PZ 0.00000 0.00000 0.00000 1.05071 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86256 27 9 H 1S 0.00000 0.86255 28 10 H 1S 0.00000 0.00000 0.85079 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86251 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86534 32 14 H 1S 0.00000 0.85616 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.85079 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98521 3 1PY 1.08812 4 1PZ 1.07113 5 2 C 1S 1.11901 6 1PX 1.02287 7 1PY 1.02274 8 1PZ 1.11575 9 3 C 1S 1.11900 10 1PX 1.02282 11 1PY 1.02278 12 1PZ 1.11571 13 4 C 1S 1.12397 14 1PX 0.98518 15 1PY 1.08811 16 1PZ 1.07117 17 5 C 1S 1.10056 18 1PX 1.00961 19 1PY 0.99301 20 1PZ 1.05069 21 6 C 1S 1.10056 22 1PX 1.00950 23 1PY 0.99313 24 1PZ 1.05071 25 7 H 1S 0.86534 26 8 H 1S 0.86256 27 9 H 1S 0.86255 28 10 H 1S 0.85079 29 11 H 1S 0.86250 30 12 H 1S 0.86251 31 13 H 1S 0.86534 32 14 H 1S 0.85616 33 15 H 1S 0.85614 34 16 H 1S 0.85079 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268442 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.280370 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280305 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.153873 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153901 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865344 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862560 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862553 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850791 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862506 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865341 0.000000 0.000000 0.000000 14 H 0.000000 0.856157 0.000000 0.000000 15 H 0.000000 0.000000 0.856145 0.000000 16 H 0.000000 0.000000 0.000000 0.850792 Mulliken charges: 1 1 C -0.268442 2 C -0.280370 3 C -0.280305 4 C -0.268424 5 C -0.153873 6 C -0.153901 7 H 0.134656 8 H 0.137440 9 H 0.137447 10 H 0.149209 11 H 0.137504 12 H 0.137494 13 H 0.134659 14 H 0.143843 15 H 0.143855 16 H 0.149208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015422 2 C 0.000925 3 C 0.000985 4 C 0.015444 5 C -0.016369 6 C -0.016407 APT charges: 1 1 C -0.219797 2 C -0.303763 3 C -0.303688 4 C -0.219805 5 C -0.194374 6 C -0.194333 7 H 0.154918 8 H 0.150686 9 H 0.150664 10 H 0.122255 11 H 0.154281 12 H 0.154253 13 H 0.154956 14 H 0.135686 15 H 0.135736 16 H 0.122250 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057372 2 C -0.017340 3 C -0.017339 4 C 0.057405 5 C -0.040093 6 C -0.040080 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5318 Y= 0.0008 Z= 0.1476 Tot= 0.5519 N-N= 1.440442082441D+02 E-N=-2.461385579827D+02 KE=-2.102699491373D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057627 -1.075175 2 O -0.952678 -0.971444 3 O -0.926232 -0.941273 4 O -0.805956 -0.818313 5 O -0.751847 -0.777574 6 O -0.656494 -0.680201 7 O -0.619251 -0.613078 8 O -0.588244 -0.586475 9 O -0.530478 -0.499586 10 O -0.512344 -0.489811 11 O -0.501761 -0.505175 12 O -0.462295 -0.453838 13 O -0.461048 -0.480566 14 O -0.440197 -0.447689 15 O -0.429244 -0.457717 16 O -0.327543 -0.360855 17 O -0.325332 -0.354729 18 V 0.017317 -0.260074 19 V 0.030671 -0.254566 20 V 0.098257 -0.218332 21 V 0.184947 -0.168047 22 V 0.193668 -0.188133 23 V 0.209710 -0.151723 24 V 0.210091 -0.237053 25 V 0.216297 -0.211591 26 V 0.218235 -0.178878 27 V 0.224914 -0.243696 28 V 0.229020 -0.244554 29 V 0.234962 -0.245845 30 V 0.238251 -0.189027 31 V 0.239734 -0.207068 32 V 0.244451 -0.201746 33 V 0.244619 -0.228601 34 V 0.249274 -0.209637 Total kinetic energy from orbitals=-2.102699491373D+01 Exact polarizability: 62.754 -0.013 67.163 6.719 0.007 33.559 Approx polarizability: 52.469 -0.019 60.155 7.647 0.009 24.971 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.3404 -2.3530 -1.2149 -0.1440 -0.0061 2.1896 Low frequencies --- 5.0246 145.0642 200.5665 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5136874 4.9018360 3.6318628 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 -- -948.3404 145.0641 200.5665 Red. masses -- 6.8316 2.0451 4.7278 Frc consts -- 3.6199 0.0254 0.1121 IR Inten -- 15.7172 0.5770 2.1974 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 2 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.02 0.21 -0.09 3 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 5 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 8 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 9 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 10 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 11 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 12 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 13 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 14 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.30 0.17 0.30 0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 4 5 6 A A A Frequencies -- 272.2431 354.9723 406.7873 Red. masses -- 2.6563 2.7490 2.0296 Frc consts -- 0.1160 0.2041 0.1979 IR Inten -- 0.4123 0.6343 1.2581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 -0.05 -0.01 0.06 2 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 0.02 3 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 -0.02 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 0.05 -0.01 -0.06 5 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 -0.03 0.12 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 -0.03 -0.12 7 1 -0.03 0.06 0.35 0.09 0.21 0.26 0.06 0.00 0.09 8 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 -0.17 -0.03 0.01 9 1 -0.03 0.01 -0.13 0.09 0.01 0.01 0.17 -0.03 -0.01 10 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 0.29 0.02 -0.13 11 1 0.33 0.04 -0.21 -0.19 0.11 0.10 -0.39 0.01 0.36 12 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 0.39 0.01 -0.36 13 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 -0.06 0.00 -0.09 14 1 -0.20 0.00 -0.06 0.09 0.01 0.01 0.18 0.06 -0.01 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 -0.18 0.06 0.01 16 1 -0.13 0.22 0.14 0.02 0.47 -0.07 -0.29 0.02 0.13 7 8 9 A A A Frequencies -- 467.3879 592.3650 661.8624 Red. masses -- 3.6304 2.3564 1.0869 Frc consts -- 0.4673 0.4872 0.2805 IR Inten -- 3.5607 3.2305 5.9877 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 -0.01 -0.01 -0.01 2 6 0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 0.05 3 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 0.09 0.02 -0.08 0.03 0.09 0.07 -0.01 0.01 -0.01 5 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 -0.02 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 -0.09 0.02 0.17 0.14 0.08 0.30 -0.02 -0.01 -0.02 8 1 0.30 -0.06 -0.14 0.00 0.00 0.01 0.41 -0.07 -0.29 9 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 0.41 0.08 -0.29 10 1 0.01 0.13 0.00 0.10 0.48 0.17 0.02 0.02 -0.02 11 1 -0.25 0.07 0.22 0.22 -0.04 0.08 -0.03 0.00 0.01 12 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 -0.03 0.00 0.01 13 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 -0.02 0.01 -0.02 14 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 -0.47 -0.08 0.08 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 -0.47 0.07 0.08 16 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 0.02 -0.02 -0.02 10 11 12 A A A Frequencies -- 712.8609 796.7299 863.1428 Red. masses -- 1.1618 1.2234 1.0314 Frc consts -- 0.3478 0.4576 0.4527 IR Inten -- 23.7765 0.0022 9.0568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 0.03 0.00 -0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 3 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 4 6 0.00 -0.04 0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 6 -0.05 -0.01 0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 6 6 -0.05 0.01 0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 7 1 0.32 0.10 -0.31 0.40 0.11 -0.33 0.00 0.00 0.00 8 1 0.04 -0.01 -0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 9 1 0.04 0.01 -0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 10 1 -0.29 0.16 0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 11 1 0.28 -0.02 -0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 12 1 0.28 0.02 -0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 13 1 0.32 -0.10 -0.31 -0.40 0.11 0.33 0.00 0.00 0.00 14 1 -0.01 -0.02 -0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 15 1 -0.01 0.02 -0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.29 -0.16 0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 13 14 15 A A A Frequencies -- 897.9638 924.2082 927.0048 Red. masses -- 1.2695 1.1337 1.0662 Frc consts -- 0.6031 0.5705 0.5398 IR Inten -- 8.9059 26.7582 0.8785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 6 0.05 -0.04 -0.03 0.00 0.01 -0.01 0.01 0.00 0.05 3 6 0.05 0.04 -0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 4 6 -0.03 -0.01 0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 6 0.01 -0.04 -0.04 0.04 0.02 -0.04 0.01 0.00 0.01 6 6 0.01 0.04 -0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 7 1 -0.32 -0.02 -0.06 0.45 0.03 -0.02 -0.01 0.00 -0.02 8 1 0.21 0.03 -0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 9 1 0.21 -0.03 -0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 10 1 -0.27 0.26 0.21 -0.27 -0.11 0.05 -0.05 -0.01 0.02 11 1 -0.20 0.06 0.19 -0.33 0.02 0.27 0.00 0.02 0.03 12 1 -0.20 -0.06 0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 13 1 -0.32 0.02 -0.06 0.45 -0.03 -0.03 0.01 0.00 0.02 14 1 0.24 0.01 -0.07 -0.10 0.02 0.03 0.46 -0.02 -0.13 15 1 0.23 -0.01 -0.07 -0.09 -0.02 0.03 -0.46 -0.02 0.13 16 1 -0.27 -0.26 0.21 -0.27 0.11 0.05 0.04 -0.01 -0.02 16 17 18 A A A Frequencies -- 954.7090 973.5375 1035.6116 Red. masses -- 1.3242 1.4212 1.1319 Frc consts -- 0.7111 0.7936 0.7153 IR Inten -- 5.4646 2.0713 0.7624 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 2 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 3 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 5 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 8 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 9 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 10 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 11 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 12 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 13 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 14 1 0.20 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 15 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 19 20 21 A A A Frequencies -- 1047.8271 1092.2601 1092.6473 Red. masses -- 1.4827 1.2144 1.3304 Frc consts -- 0.9592 0.8536 0.9358 IR Inten -- 10.1515 110.4764 3.0170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.10 0.04 0.06 0.02 -0.05 -0.05 -0.03 0.03 2 6 -0.03 0.00 0.01 0.05 0.01 -0.02 -0.08 -0.01 0.02 3 6 0.03 0.00 -0.01 0.04 -0.01 -0.02 0.09 -0.01 -0.02 4 6 0.01 0.10 -0.04 0.05 -0.01 -0.04 0.07 -0.04 -0.04 5 6 0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 0.01 0.01 6 6 -0.01 -0.06 -0.07 0.00 0.01 0.03 0.01 0.02 0.00 7 1 -0.39 0.05 -0.28 -0.28 -0.04 0.16 0.29 0.03 -0.08 8 1 0.13 0.02 -0.08 -0.33 -0.08 0.17 0.23 0.08 -0.12 9 1 -0.13 0.01 0.08 -0.28 0.06 0.15 -0.29 0.10 0.15 10 1 -0.15 -0.31 -0.10 -0.30 0.04 0.10 -0.36 0.14 0.16 11 1 0.04 -0.20 -0.06 0.00 -0.06 -0.01 0.00 0.07 0.04 12 1 -0.04 -0.20 0.06 0.00 0.05 0.00 0.00 0.08 -0.04 13 1 0.39 0.05 0.28 -0.22 0.03 0.14 -0.35 0.03 0.11 14 1 -0.20 0.04 0.05 -0.33 0.08 0.10 -0.38 0.02 0.08 15 1 0.20 0.04 -0.05 -0.39 -0.09 0.11 0.31 0.00 -0.06 16 1 0.15 -0.31 0.10 -0.36 -0.06 0.12 0.29 0.13 -0.14 22 23 24 A A A Frequencies -- 1132.4245 1176.4374 1247.8684 Red. masses -- 1.4927 1.2994 1.1549 Frc consts -- 1.1278 1.0596 1.0596 IR Inten -- 0.3242 3.2321 0.8764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.04 0.02 0.05 0.00 0.05 2 6 0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 3 6 -0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 5 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 0.03 0.00 -0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 8 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 9 1 0.14 -0.46 0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 10 1 -0.07 0.04 0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 11 1 -0.01 0.01 0.01 0.20 0.60 0.13 0.26 0.55 0.21 12 1 0.01 0.01 -0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 13 1 -0.03 0.00 0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 14 1 -0.03 0.44 0.17 -0.04 0.00 0.01 0.01 0.01 0.01 15 1 0.03 0.44 -0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.07 0.04 -0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 25 26 27 A A A Frequencies -- 1298.0763 1306.1543 1324.1742 Red. masses -- 1.1635 1.0427 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1841 0.3221 23.8644 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 4 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 8 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.29 9 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.28 10 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 11 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 12 1 -0.19 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.16 0.02 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 14 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 28 29 30 A A A Frequencies -- 1328.2221 1388.7145 1444.0821 Red. masses -- 1.1036 2.1689 3.9021 Frc consts -- 1.1471 2.4644 4.7943 IR Inten -- 9.6894 15.5449 1.3740 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 2 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.26 0.03 3 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 4 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 5 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 6 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 7 1 0.26 0.01 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 8 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 9 1 0.00 0.00 -0.01 -0.05 -0.02 0.08 0.14 0.04 -0.31 10 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 11 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 12 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 13 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 14 1 0.00 0.02 0.01 -0.08 -0.03 -0.02 0.30 0.06 0.12 15 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 16 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 31 32 33 A A A Frequencies -- 1605.9942 1609.8006 2704.6362 Red. masses -- 8.9515 7.0490 1.0872 Frc consts -- 13.6030 10.7628 4.6857 IR Inten -- 1.6017 0.1672 0.7299 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.15 0.13 0.20 -0.18 0.20 0.00 0.01 0.01 2 6 0.01 0.39 -0.01 0.01 0.01 -0.01 -0.02 0.00 -0.05 3 6 0.01 -0.39 -0.01 -0.01 0.01 0.01 0.02 0.00 0.05 4 6 0.12 0.15 0.13 -0.20 -0.19 -0.20 0.00 0.01 -0.01 5 6 -0.14 -0.35 -0.12 0.25 0.21 0.23 0.00 0.00 0.00 6 6 -0.14 0.35 -0.13 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 0.05 -0.10 0.04 -0.02 -0.16 -0.09 0.01 -0.08 0.00 8 1 -0.11 -0.01 -0.18 -0.05 -0.03 0.02 0.24 -0.27 0.33 9 1 -0.11 0.00 -0.18 0.06 -0.03 -0.02 -0.24 -0.27 -0.33 10 1 0.11 -0.13 0.01 -0.09 0.16 -0.09 0.05 -0.05 0.14 11 1 0.01 -0.03 -0.07 -0.08 -0.37 0.00 -0.02 0.02 -0.03 12 1 0.01 0.02 -0.07 0.08 -0.37 0.00 0.02 0.02 0.03 13 1 0.05 0.09 0.05 0.02 -0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 0.19 0.00 -0.02 -0.02 -0.06 0.26 -0.39 15 1 0.08 0.00 0.19 0.00 -0.02 0.01 0.06 0.26 0.39 16 1 0.11 0.14 0.02 0.09 0.16 0.09 -0.05 -0.05 -0.14 34 35 36 A A A Frequencies -- 2708.7496 2711.7583 2735.7605 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7093 4.7169 4.8807 IR Inten -- 26.3949 10.0340 86.9533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 4 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 -0.01 0.00 5 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.05 0.35 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 8 1 -0.03 0.03 -0.04 -0.06 0.07 -0.08 -0.24 0.29 -0.34 9 1 -0.03 -0.03 -0.04 0.06 0.07 0.08 -0.24 -0.29 -0.34 10 1 0.18 -0.16 0.53 0.16 -0.16 0.49 -0.01 0.01 -0.03 11 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 12 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 13 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 14 1 0.00 0.02 -0.02 0.01 -0.07 0.10 -0.06 0.27 -0.39 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 0.18 0.16 0.52 -0.17 -0.16 -0.49 -0.01 -0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0594 2758.4255 2762.5904 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7881 4.7205 4.7288 IR Inten -- 65.8902 90.9103 28.0895 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 3 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 4 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 5 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 6 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 7 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 8 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 9 1 -0.01 -0.01 -0.02 0.19 0.20 0.28 -0.11 -0.12 -0.16 10 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 11 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.02 -0.01 0.02 12 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 13 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 14 1 0.01 -0.02 0.04 -0.07 0.21 -0.36 0.04 -0.13 0.21 15 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 16 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 40 41 42 A A A Frequencies -- 2763.7384 2771.6780 2774.1275 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7722 IR Inten -- 117.8315 24.9301 140.9746 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 6 0.00 0.01 0.01 0.01 -0.02 0.00 0.01 -0.04 0.00 3 6 0.00 -0.01 0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 4 6 0.01 0.00 0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 6 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.10 0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 8 1 0.07 -0.07 0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 9 1 0.07 0.07 0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 10 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 11 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 12 1 -0.33 -0.29 -0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 13 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 14 1 -0.03 0.10 -0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 15 1 -0.03 -0.10 -0.17 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.27631 466.82605 735.01617 X 0.99964 -0.00046 0.02685 Y 0.00046 1.00000 0.00004 Z -0.02685 -0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21111 0.18554 0.11784 Rotational constants (GHZ): 4.39884 3.86598 2.45538 1 imaginary frequencies ignored. Zero-point vibrational energy 339292.2 (Joules/Mol) 81.09278 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.71 288.57 391.70 510.73 585.28 (Kelvin) 672.47 852.28 952.27 1025.65 1146.32 1241.87 1291.97 1329.73 1333.75 1373.61 1400.70 1490.01 1507.59 1571.52 1572.07 1629.30 1692.63 1795.40 1867.64 1879.26 1905.19 1911.01 1998.05 2077.71 2310.66 2316.14 3891.36 3897.28 3901.61 3936.14 3959.59 3968.75 3974.75 3976.40 3987.82 3991.35 Zero-point correction= 0.129230 (Hartree/Particle) Thermal correction to Energy= 0.135648 Thermal correction to Enthalpy= 0.136592 Thermal correction to Gibbs Free Energy= 0.099765 Sum of electronic and zero-point Energies= 0.242090 Sum of electronic and thermal Energies= 0.248508 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212625 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.778 77.510 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.343 18.816 11.935 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129282D-45 -45.888462 -105.662088 Total V=0 0.357179D+14 13.552886 31.206674 Vib (Bot) 0.329329D-58 -58.482370 -134.660633 Vib (Bot) 1 0.139975D+01 0.146050 0.336293 Vib (Bot) 2 0.993945D+00 -0.002638 -0.006073 Vib (Bot) 3 0.709072D+00 -0.149310 -0.343799 Vib (Bot) 4 0.518072D+00 -0.285610 -0.657640 Vib (Bot) 5 0.435969D+00 -0.360545 -0.830185 Vib (Bot) 6 0.361680D+00 -0.441675 -1.016995 Vib (Bot) 7 0.254051D+00 -0.595079 -1.370219 Vib (V=0) 0.909868D+01 0.958978 2.208129 Vib (V=0) 1 0.198637D+01 0.298060 0.686309 Vib (V=0) 2 0.161262D+01 0.207533 0.477861 Vib (V=0) 3 0.136763D+01 0.135969 0.313080 Vib (V=0) 4 0.122000D+01 0.086360 0.198850 Vib (V=0) 5 0.116338D+01 0.065720 0.151327 Vib (V=0) 6 0.111710D+01 0.048092 0.110736 Vib (V=0) 7 0.106084D+01 0.025650 0.059062 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134311D+06 5.128111 11.807911 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000019055 -0.000010368 0.000024021 2 6 -0.000004024 0.000010542 -0.000009264 3 6 -0.000062524 -0.000065534 0.000018326 4 6 0.000008953 0.000004468 0.000005703 5 6 -0.000011876 -0.000006912 -0.000012296 6 6 0.000020300 0.000007582 -0.000036294 7 1 0.000001646 0.000009980 -0.000009182 8 1 0.000014906 0.000010157 -0.000005488 9 1 -0.000003411 -0.000003153 -0.000002200 10 1 0.000005079 -0.000001049 -0.000005394 11 1 0.000001648 0.000002174 -0.000002438 12 1 -0.000012970 -0.000016198 0.000010100 13 1 0.000001227 0.000003745 -0.000002024 14 1 0.000022345 0.000025823 0.000004083 15 1 0.000002478 0.000026693 0.000010001 16 1 -0.000002831 0.000002048 0.000012344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065534 RMS 0.000017921 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048382 RMS 0.000012616 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 --- -0.25414 0.00496 0.00999 0.01115 0.01533 Eigenvalues --- 0.01694 0.01902 0.02054 0.02333 0.02961 Eigenvalues --- 0.03072 0.03357 0.04199 0.05465 0.06217 Eigenvalues --- 0.06400 0.06526 0.06772 0.08069 0.08500 Eigenvalues --- 0.09051 0.09710 0.09899 0.11123 0.11353 Eigenvalues --- 0.11950 0.14252 0.14924 0.24869 0.25347 Eigenvalues --- 0.26246 0.26279 0.26852 0.27458 0.27600 Eigenvalues --- 0.28001 0.28016 0.28301 0.43674 0.57245 Eigenvalues --- 0.59720 0.68214 Eigenvectors required to have negative eigenvalues: A25 A26 R3 R13 D12 1 0.39815 0.39796 0.30030 0.30018 -0.24368 D11 R5 D14 D16 R14 1 0.24367 -0.24078 0.21950 -0.21920 0.21171 Angle between quadratic step and forces= 57.72 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00035715 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60736 -0.00003 0.00000 0.00002 0.00002 2.60738 R2 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R3 4.49330 -0.00001 0.00000 -0.00084 -0.00084 4.49246 R4 2.05136 0.00000 0.00000 0.00005 0.00005 2.05141 R5 2.61108 -0.00001 0.00000 0.00006 0.00006 2.61114 R6 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R7 2.04723 -0.00001 0.00000 -0.00003 -0.00003 2.04720 R8 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R9 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04720 R10 2.60732 0.00001 0.00000 0.00006 0.00006 2.60738 R11 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R12 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R13 4.49300 0.00002 0.00000 -0.00054 -0.00054 4.49246 R14 2.66664 0.00000 0.00000 -0.00003 -0.00003 2.66661 R15 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R16 2.05920 0.00000 0.00000 -0.00002 -0.00002 2.05918 A1 2.11100 0.00000 0.00000 0.00013 0.00013 2.11113 A2 1.57673 0.00000 0.00000 -0.00023 -0.00023 1.57650 A3 2.12542 0.00000 0.00000 -0.00022 -0.00022 2.12521 A4 1.49489 0.00001 0.00000 0.00032 0.00032 1.49520 A5 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97862 A6 1.98619 0.00000 0.00000 0.00033 0.00033 1.98652 A7 2.11009 0.00001 0.00000 0.00004 0.00004 2.11013 A8 2.10600 -0.00001 0.00000 -0.00026 -0.00026 2.10574 A9 1.99308 0.00000 0.00000 0.00017 0.00017 1.99325 A10 2.11011 -0.00001 0.00000 0.00002 0.00002 2.11013 A11 2.10560 0.00003 0.00000 0.00014 0.00014 2.10574 A12 1.99320 -0.00001 0.00000 0.00005 0.00005 1.99325 A13 2.12530 -0.00001 0.00000 -0.00009 -0.00009 2.12521 A14 2.11110 0.00000 0.00000 0.00003 0.00003 2.11113 A15 1.57665 0.00000 0.00000 -0.00015 -0.00015 1.57650 A16 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A17 1.98635 0.00001 0.00000 0.00017 0.00017 1.98652 A18 1.49506 0.00000 0.00000 0.00015 0.00015 1.49521 A19 2.10686 0.00001 0.00000 -0.00001 -0.00001 2.10684 A20 2.09686 -0.00001 0.00000 -0.00001 -0.00001 2.09686 A21 2.06542 -0.00001 0.00000 0.00004 0.00004 2.06545 A22 2.10707 -0.00001 0.00000 -0.00023 -0.00023 2.10684 A23 2.09677 0.00001 0.00000 0.00009 0.00009 2.09686 A24 2.06538 0.00001 0.00000 0.00008 0.00008 2.06545 A25 1.09607 0.00002 0.00000 0.00028 0.00028 1.09635 A26 1.09627 0.00004 0.00000 0.00009 0.00009 1.09635 D1 -2.97118 0.00000 0.00000 -0.00041 -0.00041 -2.97159 D2 -0.01135 -0.00001 0.00000 -0.00084 -0.00084 -0.01219 D3 -1.48535 0.00001 0.00000 -0.00019 -0.00019 -1.48554 D4 1.47448 0.00000 0.00000 -0.00062 -0.00062 1.47386 D5 0.58427 0.00000 0.00000 -0.00002 -0.00002 0.58425 D6 -2.73908 -0.00001 0.00000 -0.00045 -0.00045 -2.73953 D7 1.94632 0.00001 0.00000 0.00033 0.00033 1.94665 D8 -2.22466 0.00001 0.00000 0.00047 0.00047 -2.22419 D9 -0.24100 0.00002 0.00000 0.00060 0.00060 -0.24041 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 2.71367 0.00003 0.00000 0.00062 0.00062 2.71429 D12 -2.71444 -0.00001 0.00000 0.00015 0.00015 -2.71429 D13 -0.00073 0.00003 0.00000 0.00073 0.00073 0.00000 D14 -1.97790 0.00000 0.00000 -0.00025 -0.00025 -1.97815 D15 1.56406 -0.00001 0.00000 -0.00013 -0.00013 1.56393 D16 1.97890 -0.00005 0.00000 -0.00076 -0.00076 1.97815 D17 -1.56371 -0.00002 0.00000 -0.00023 -0.00023 -1.56393 D18 -0.58430 0.00000 0.00000 0.00005 0.00005 -0.58425 D19 2.73960 0.00000 0.00000 -0.00006 -0.00006 2.73953 D20 2.97139 0.00001 0.00000 0.00020 0.00020 2.97159 D21 0.01210 0.00000 0.00000 0.00009 0.00009 0.01219 D22 1.48542 0.00001 0.00000 0.00012 0.00012 1.48554 D23 -1.47387 0.00001 0.00000 0.00001 0.00001 -1.47386 D24 -1.94633 0.00000 0.00000 -0.00032 -0.00032 -1.94665 D25 0.24085 0.00000 0.00000 -0.00045 -0.00045 0.24040 D26 2.22454 0.00000 0.00000 -0.00035 -0.00035 2.22418 D27 -0.00017 0.00001 0.00000 0.00017 0.00017 0.00000 D28 -2.96320 0.00001 0.00000 0.00059 0.00059 -2.96261 D29 2.96234 0.00001 0.00000 0.00027 0.00027 2.96261 D30 -0.00069 0.00001 0.00000 0.00069 0.00069 0.00000 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001210 0.001800 YES RMS Displacement 0.000357 0.001200 YES Predicted change in Energy=-7.534961D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,15) 2.3778 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0855 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3817 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0828 -DE/DX = 0.0 ! ! R7 R(2,15) 1.0833 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,14) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3797 -DE/DX = 0.0 ! ! R11 R(4,10) 1.0855 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0819 -DE/DX = 0.0 ! ! R13 R(4,14) 2.3776 -DE/DX = 0.0 ! ! R14 R(5,6) 1.4111 -DE/DX = 0.0 ! ! R15 R(5,11) 1.0897 -DE/DX = 0.0 ! ! R16 R(6,12) 1.0897 -DE/DX = 0.0 ! ! A1 A(6,1,7) 120.9511 -DE/DX = 0.0 ! ! A2 A(6,1,15) 90.3401 -DE/DX = 0.0 ! ! A3 A(6,1,16) 121.7778 -DE/DX = 0.0 ! ! A4 A(7,1,15) 85.6508 -DE/DX = 0.0 ! ! A5 A(7,1,16) 113.3691 -DE/DX = 0.0 ! ! A6 A(15,1,16) 113.8003 -DE/DX = 0.0 ! ! A7 A(3,2,8) 120.8994 -DE/DX = 0.0 ! ! A8 A(3,2,15) 120.6648 -DE/DX = 0.0 ! ! A9 A(8,2,15) 114.1949 -DE/DX = 0.0 ! ! A10 A(2,3,9) 120.9005 -DE/DX = 0.0 ! ! A11 A(2,3,14) 120.6421 -DE/DX = 0.0 ! ! A12 A(9,3,14) 114.2017 -DE/DX = 0.0 ! ! A13 A(5,4,10) 121.7705 -DE/DX = 0.0 ! ! A14 A(5,4,13) 120.9572 -DE/DX = 0.0 ! ! A15 A(5,4,14) 90.3353 -DE/DX = 0.0 ! ! A16 A(10,4,13) 113.3658 -DE/DX = 0.0 ! ! A17 A(10,4,14) 113.8096 -DE/DX = 0.0 ! ! A18 A(13,4,14) 85.6606 -DE/DX = 0.0 ! ! A19 A(4,5,6) 120.7139 -DE/DX = 0.0 ! ! A20 A(4,5,11) 120.1414 -DE/DX = 0.0 ! ! A21 A(6,5,11) 118.3396 -DE/DX = 0.0 ! ! A22 A(1,6,5) 120.7265 -DE/DX = 0.0 ! ! A23 A(1,6,12) 120.136 -DE/DX = 0.0 ! ! A24 A(5,6,12) 118.3373 -DE/DX = 0.0 ! ! A25 A(3,14,4) 62.8003 -DE/DX = 0.0 ! ! A26 A(1,15,2) 62.8114 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) -170.2361 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) -0.6503 -DE/DX = 0.0 ! ! D3 D(15,1,6,5) -85.1045 -DE/DX = 0.0 ! ! D4 D(15,1,6,12) 84.4813 -DE/DX = 0.0 ! ! D5 D(16,1,6,5) 33.4762 -DE/DX = 0.0 ! ! D6 D(16,1,6,12) -156.9379 -DE/DX = 0.0 ! ! D7 D(6,1,15,2) 111.5157 -DE/DX = 0.0 ! ! D8 D(7,1,15,2) -127.4635 -DE/DX = 0.0 ! ! D9 D(16,1,15,2) -13.8085 -DE/DX = 0.0 ! ! D10 D(8,2,3,9) -0.0026 -DE/DX = 0.0 ! ! D11 D(8,2,3,14) 155.4818 -DE/DX = 0.0 ! ! D12 D(15,2,3,9) -155.526 -DE/DX = 0.0 ! ! D13 D(15,2,3,14) -0.0416 -DE/DX = 0.0 ! ! D14 D(3,2,15,1) -113.3252 -DE/DX = 0.0 ! ! D15 D(8,2,15,1) 89.6141 -DE/DX = 0.0 ! ! D16 D(2,3,14,4) 113.3829 -DE/DX = 0.0 ! ! D17 D(9,3,14,4) -89.5937 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) -33.4778 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) 156.9673 -DE/DX = 0.0 ! ! D20 D(13,4,5,6) 170.2483 -DE/DX = 0.0 ! ! D21 D(13,4,5,11) 0.6933 -DE/DX = 0.0 ! ! D22 D(14,4,5,6) 85.1084 -DE/DX = 0.0 ! ! D23 D(14,4,5,11) -84.4466 -DE/DX = 0.0 ! ! D24 D(5,4,14,3) -111.5164 -DE/DX = 0.0 ! ! D25 D(10,4,14,3) 13.7998 -DE/DX = 0.0 ! ! D26 D(13,4,14,3) 127.4566 -DE/DX = 0.0 ! ! D27 D(4,5,6,1) -0.0096 -DE/DX = 0.0 ! ! D28 D(4,5,6,12) -169.7789 -DE/DX = 0.0 ! ! D29 D(11,5,6,1) 169.7296 -DE/DX = 0.0 ! ! D30 D(11,5,6,12) -0.0396 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-294|Freq|RPM6|ZDO|C6H10|WCC14|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,0.7111489234,-1.0307879427,-1.0119456806|C,-1.02 14697307,-1.882890552,-0.1486314282|C,-1.5048383495,-1.0563025789,0.84 74956367|C,-0.2761912634,0.6559617955,1.0220012688|C,0.9579685463,0.05 1484456,1.1449887941|C,1.4518779944,-0.7922344069,0.1274122081|H,1.008 9835159,-1.7928266526,-1.7198730497|H,-1.4874088686,-1.9073254438,-1.1 257526424|H,-2.3598019125,-0.4154025033,0.6721339773|H,-0.6644865353,0 .9717917807,0.0587306728|H,1.489210579,0.0806860871,2.0959457546|H,2.3 456024459,-1.3810753961,0.3321736708|H,-0.7278569141,1.1741136557,1.85 75182416|H,-1.3311926349,-1.2894428953,1.8910983502|H,-0.46088375,-2.7 763941694,0.0984201788|H,0.0637472741,-0.2729638741,-1.4420098629||Ver sion=EM64W-G09RevD.01|State=1-A|HF=0.1128603|RMSD=2.390e-010|RMSF=1.79 2e-005|ZeroPoint=0.1292296|Thermal=0.1356482|Dipole=-0.2034047,-0.0463 354,-0.0602291|DipoleDeriv=-0.0898977,0.1538591,0.0269187,0.1099669,-0 .2434273,0.003454,0.0207841,-0.0374535,-0.3260653,-0.2935608,-0.102503 3,-0.1779139,-0.0716367,-0.3510616,-0.0391223,0.0147234,0.034453,-0.26 66673,-0.4147765,0.08513,0.0665219,-0.1171025,-0.2389882,0.0643448,0.0 159225,0.0739591,-0.2572999,-0.0827996,0.1170727,0.004152,0.1412475,-0 .2552288,-0.047411,0.0264391,0.0030467,-0.3213881,-0.244498,-0.1977401 ,-0.06074,0.0623285,-0.1696898,-0.0433912,-0.0348261,0.0654765,-0.1689 341,-0.286226,0.0018683,0.078353,-0.0651016,-0.1694187,0.1298485,-0.10 75068,-0.0728382,-0.1273538,0.1118233,-0.009879,-0.0350798,-0.041759,0 .1678883,0.0900263,-0.0389626,0.034614,0.1850438,0.1636777,0.0500169,0 .0239017,0.0199406,0.1049847,-0.0158824,0.0762779,0.0576626,0.1833969, 0.2273982,0.0132031,-0.0136361,-0.0702498,0.1355594,0.0093335,0.028114 4,-0.0091062,0.0890342,0.1175859,-0.0307446,-0.0005691,-0.0117177,0.14 57611,-0.0153383,0.0456235,-0.1126746,0.1034182,0.1413757,0.0514329,0. 0614922,0.0310329,0.1253,-0.0068264,0.0942466,0.0172942,0.1961671,0.24 00925,-0.0244344,-0.0074624,-0.0656133,0.131824,-0.0374052,0.0108452,- 0.0315728,0.090842,0.1221747,-0.0475245,-0.0495606,-0.0174665,0.160812 8,0.0285938,-0.0442101,0.0847878,0.1818799,0.0938196,-0.0017198,0.0162 547,0.0493861,0.1150462,-0.0300503,-0.0840885,-0.0421431,0.198191,0.09 81114,-0.0582383,-0.0012841,0.0365806,0.2211633,0.0113962,-0.0218841,- 0.0472626,0.0879342,0.0955631,0.0001412,0.0686216,0.0102962,0.1194591, -0.1014706,-0.0016946,-0.0182386,0.1517292|Polar=64.5308711,0.3554005, 46.7358115,-1.5627917,17.1175071,52.2091272|HyperPolar=36.0489406,26.6 788251,17.850246,26.8074707,-8.4838058,-4.1396275,5.2694375,6.8738028, -1.222374,-10.6397171|PG=C01 [X(C6H10)]|NImag=1||0.23128434,-0.1410508 8,0.33173067,0.20310559,0.11364625,0.59643609,0.11680794,0.05213523,0. 00269514,0.18057048,0.00417515,-0.01093718,-0.00319637,-0.17753595,0.4 5570104,-0.09701222,-0.04155093,-0.01461798,0.07933159,0.17046038,0.48 951009,0.01542399,0.01013255,0.00984559,-0.13431325,0.10036073,0.12513 372,0.32760365,0.10388744,0.04634157,0.01122041,-0.01467260,-0.1991135 0,-0.08176599,-0.24287328,0.24948971,0.06307383,0.02429508,-0.00010376 ,0.04155163,-0.17592026,-0.23202238,-0.08655849,0.07055497,0.54858195, -0.09426793,-0.03657470,-0.01454277,0.08819060,-0.01158529,-0.08099572 ,0.03334551,0.13032197,0.06276284,0.45563555,-0.03471482,-0.01970545,- 0.00576545,0.03720779,-0.01506481,-0.04145003,0.02686293,0.06052557,0. 03142063,-0.31609236,0.27487060,-0.00954557,-0.01046644,-0.00773284,0. 00953816,-0.00652936,-0.01150620,0.00905876,0.02001231,-0.00253232,0.0 1264874,0.00984290,0.42897505,0.08301910,0.02435841,0.01111952,-0.0677 0370,0.00156587,0.05302980,-0.03986707,-0.09436822,-0.04339656,-0.2971 1166,0.20885725,-0.02032570,0.56386829,-0.07393972,-0.03259142,-0.0405 4530,0.05281118,-0.00487505,-0.05127909,0.01448499,0.06692097,0.032493 56,0.08759148,-0.16341452,0.00550632,-0.20773731,0.33675801,-0.0466447 2,-0.04645447,-0.05425389,0.03287612,-0.00269235,-0.03028635,0.0104933 8,0.03653204,0.01955218,-0.08520818,0.00611724,-0.07832541,0.07049289, 0.13358404,0.51608770,-0.16200320,-0.02492537,-0.19392065,-0.02918247, -0.00688417,0.01227539,-0.00865134,-0.00865492,-0.00447812,-0.01982456 ,0.02911501,0.02169517,-0.10465614,0.08080146,0.09528867,0.49085363,0. 02586711,-0.05299892,-0.04623663,-0.05104396,-0.00161708,0.03488990,-0 .01376497,-0.04605708,-0.02373537,0.07799016,-0.00014647,-0.00969651,0 .02621169,-0.14477138,-0.12309651,-0.14731107,0.34371925,-0.07064756,- 0.01263495,-0.32378920,-0.09520620,-0.00051679,0.07741572,-0.02260507, -0.09475678,-0.04817858,0.12044907,0.02021848,0.01616268,-0.00738375,- 0.06017846,-0.18932069,0.12965262,0.16530172,0.58208760,-0.04935298,0. 03883230,0.03618571,-0.00635372,0.00173650,0.00579903,-0.00072384,-0.0 0172290,-0.00059225,0.00073259,0.00056192,0.00071783,0.00013539,0.0036 3017,-0.00318998,0.00598490,-0.01026653,-0.01308284,0.05385278,0.03753 001,-0.13057824,-0.08705475,-0.00146820,0.00147501,0.00167982,-0.00045 927,-0.00160330,-0.00055676,0.00045950,0.00077728,0.00058577,0.0000371 1,0.00284938,-0.00207521,-0.00040875,-0.00599743,-0.01498225,-0.045892 09,0.14756598,0.03288204,-0.08625798,-0.11452312,0.00489295,-0.0011301 7,-0.00391582,0.00023673,0.00100271,0.00040469,-0.00062872,-0.00013815 ,-0.00006687,-0.00226382,-0.00267972,-0.00091052,-0.00166365,-0.023151 47,-0.02892456,-0.03315815,0.11054611,0.14372176,-0.02143791,-0.008890 31,-0.00178781,-0.05814184,-0.00102882,-0.08734628,0.00721378,0.010325 11,0.01121744,-0.00745026,-0.00313673,-0.00084733,0.00539375,-0.004930 05,-0.00307015,0.00092500,0.00336526,0.00765086,-0.00099238,-0.0000095 2,0.00033490,0.07712725,-0.01253791,-0.00392087,-0.00127405,0.00732116 ,-0.03682147,-0.00895791,-0.00273904,0.00647848,-0.01778974,-0.0053256 3,-0.00269401,-0.00071495,0.00347758,-0.00355405,-0.00224314,0.0007936 7,0.00216941,0.00517938,-0.00002620,0.00015771,0.00003565,-0.00263579, 0.03826777,0.00142965,0.00045239,0.00073608,-0.07705007,-0.00208840,-0 .18397380,-0.00561638,-0.01440840,-0.03687002,0.00249393,0.00107857,-0 .00012110,-0.00069838,0.00165945,0.00121719,-0.00063186,-0.00079956,-0 .00199990,0.00042979,0.00039061,0.00018880,0.08688469,0.01233240,0.229 30680,-0.00672268,-0.00274243,-0.00074706,-0.00639677,0.01669447,-0.00 136007,-0.14938286,0.10193829,-0.01890598,-0.01983184,-0.00970298,-0.0 0339941,0.00531877,-0.00481812,-0.00254529,0.00074131,0.00320153,0.006 49376,0.00003137,0.00005238,0.00003788,-0.00141481,-0.00148869,0.00099 637,0.17877786,-0.00660707,-0.00330629,-0.00081319,0.02898692,-0.01886 376,-0.01369759,0.08989734,-0.08722158,0.02542801,-0.01347757,-0.00575 807,-0.00238042,0.00524276,-0.00426036,-0.00201267,-0.00048084,0.00289 101,0.00594680,0.00018860,0.00025600,-0.00013731,-0.00195607,-0.001202 96,0.00021071,-0.11279369,0.11781198,0.00094373,0.00033957,-0.00023862 ,0.01611501,-0.01671502,0.00208567,-0.02616815,0.02033966,-0.04231408, -0.00043998,-0.00049435,0.00093221,-0.00046953,0.00033304,0.00004532,0 .00019547,-0.00024914,-0.00058007,0.00000242,-0.00002111,0.00001773,0. 00086660,-0.00053390,0.00019656,0.02610772,-0.01491575,0.04812202,0.00 532432,0.00389599,0.00143626,-0.00570824,0.00021848,0.00516998,-0.0040 1343,-0.01325853,-0.00165996,-0.04490738,0.02305169,-0.05554068,-0.027 49138,0.01983084,-0.02277390,-0.00199169,-0.00382159,-0.00635574,0.000 00908,0.00007467,0.00004780,0.00050465,0.00027149,-0.00009591,-0.00030 920,-0.00090340,0.00036734,0.07361480,0.01078153,0.00237214,0.00104834 ,-0.00925671,-0.00046303,0.00827371,-0.00973311,-0.02502447,-0.0012834 5,0.03885992,-0.04383022,0.05309045,0.00089434,0.00676152,0.01878514,- 0.00097263,-0.00745715,-0.00977580,-0.00002767,-0.00002284,-0.00007285 ,0.00066144,0.00042585,-0.00024300,-0.00044248,0.00013314,0.00024517,- 0.03316043,0.05723346,0.00013887,-0.00189608,-0.00026227,0.00081490,-0 .00038571,-0.00106116,0.00293427,0.00769939,0.00013491,-0.06151713,0.0 4577819,-0.18340085,-0.01172346,0.00636463,-0.00507125,-0.00020520,0.0 0047120,0.00075370,0.00000231,0.00040210,0.00002607,-0.00006386,-0.000 21702,0.00008622,0.00045343,-0.00004977,0.00040868,0.07428246,-0.06015 012,0.21189599,0.00260849,0.00318485,0.00058445,-0.00146699,0.00036363 ,0.00173263,-0.00067583,-0.00203900,-0.00102879,-0.02264636,0.00970176 ,-0.02699907,-0.08255180,-0.00381364,-0.07542425,0.00615752,-0.0006013 7,0.00239718,0.00018560,0.00008441,0.00012876,0.00012014,0.00014021,-0 .00019167,0.00011322,0.00015131,-0.00003128,-0.00106544,0.00307384,-0. 00020831,0.10019849,0.00531808,0.00241914,-0.00158739,-0.00270083,0.00 029239,0.00268582,-0.00080573,-0.00392188,-0.00184061,0.01748761,0.003 24584,0.01067284,-0.00960293,-0.03390386,-0.00022269,-0.00290713,-0.00 321428,-0.02424823,-0.00037659,-0.00019988,-0.00004712,0.00026973,0.00 018687,-0.00010862,0.00029540,0.00030494,-0.00003974,0.00340404,0.0030 1919,0.00008962,-0.00909229,0.03407132,-0.00087121,-0.00302770,-0.0010 1321,0.00132421,0.00027238,-0.00072824,0.00047090,0.00198281,0.0006585 5,-0.01710403,0.00286964,-0.00615380,-0.07453122,-0.00335342,-0.176287 31,-0.00714289,-0.01221068,-0.03297164,-0.00024807,-0.00010716,-0.0003 1832,-0.00014660,-0.00003360,-0.00016997,-0.00023524,-0.00017635,0.000 02470,-0.00115970,-0.00136517,-0.00015623,0.09827298,0.01457910,0.2161 9594,-0.01927937,0.01157219,-0.01727220,-0.00198063,0.00017124,0.00161 590,0.00008152,-0.00228055,-0.00133245,0.00324863,0.00274120,0.0002978 0,-0.01608203,0.01919527,0.00777693,-0.16015667,0.07702775,-0.03044168 ,-0.00067364,-0.00113893,0.00020356,0.00011755,0.00010482,-0.00008489, 0.00002847,0.00033929,-0.00006767,-0.00023668,-0.00006881,0.00002764,0 .00017342,-0.00048069,0.00060510,0.19361408,0.00729068,0.00755976,0.00 312301,-0.00300080,-0.00011914,0.00276865,-0.00083701,-0.00288211,-0.0 0135849,0.00480926,0.00215147,-0.00232616,0.02126373,-0.01343695,-0.00 498793,0.07759764,-0.09480684,0.01599202,-0.00167848,-0.00038041,0.000 60202,0.00035556,0.00026521,-0.00009013,0.00026802,0.00011544,0.000005 04,-0.00047369,-0.00017564,0.00005853,-0.00035418,-0.00083575,0.000060 76,-0.10826375,0.10069861,-0.03007311,0.00921844,-0.01384528,0.0017285 1,-0.00011065,-0.00183134,0.00041308,0.00183665,0.00089891,-0.00172877 ,-0.00292577,-0.00139254,0.01752720,-0.01689371,-0.00050757,-0.0270196 8,0.02164849,-0.03777220,0.00021516,0.00077491,-0.00076949,-0.00020819 ,-0.00014483,0.00005923,-0.00016068,-0.00009786,-0.00000722,0.00009053 ,0.00014184,-0.00007426,0.00096356,-0.00028844,-0.00025402,0.04098945, -0.01147916,0.05615398,0.00098784,-0.00027675,-0.00039968,-0.00132154, -0.00026638,0.00097001,-0.00008306,-0.00352395,-0.00278188,-0.06638613 ,0.03604099,0.05958252,-0.02206493,0.02173212,0.02191640,-0.00157904,0 .00352829,-0.00259314,-0.00007528,0.00013505,0.00010744,0.00012532,0.0 0007668,-0.00012298,-0.00011996,-0.00072986,-0.00037420,0.00572378,-0. 00055188,-0.00420705,-0.00108608,-0.00077425,0.00051715,-0.00018086,0. 00032752,0.00047476,0.08564032,0.00124528,0.00012206,-0.00002158,-0.00 171848,-0.00019727,0.00146921,-0.00144881,-0.00787458,-0.00576820,0.03 843896,-0.07767307,-0.06897396,0.01639839,-0.00752693,-0.01070811,0.00 289279,0.00315128,-0.00293689,-0.00015450,-0.00006914,0.00011863,0.000 09937,0.00009241,-0.00023480,-0.00046823,-0.00040623,-0.00036569,0.000 64368,0.00625951,0.00085036,-0.00065531,-0.00154635,0.00071205,-0.0000 0887,-0.00017458,0.00013934,-0.05530340,0.08698865,-0.00023137,0.00001 187,0.00033335,0.00029752,0.00000116,-0.00040365,-0.00093495,-0.002405 54,-0.00084246,0.06198104,-0.07030350,-0.15039764,0.00674248,-0.004735 45,0.00065954,-0.00001299,-0.00027966,0.00050167,0.00001913,-0.0003270 3,-0.00007185,-0.00006410,-0.00006332,0.00008737,-0.00050999,-0.000145 96,-0.00012080,0.00581617,-0.00861835,-0.02360872,-0.00001600,0.000566 46,0.00080963,-0.00000485,0.00001958,0.00002249,-0.07288404,0.08596442 ,0.17251733,-0.00662846,-0.00279775,-0.00045465,0.01258028,-0.00119261 ,0.00408489,-0.03863285,0.01933008,-0.02426167,-0.00992266,-0.01037444 ,0.00217126,0.00349865,-0.00534446,-0.00146587,0.00040470,0.00286234,0 .00554500,0.00009494,0.00011876,-0.00003455,0.00217933,0.00274648,-0.0 0029970,-0.00354108,0.00818016,-0.01726989,0.00025393,0.00038732,-0.00 012067,0.00002483,0.00007586,-0.00004478,0.00012815,0.00008292,-0.0000 4571,0.00015748,-0.00022264,0.00010020,0.04045632,-0.00660344,-0.00297 627,-0.00088748,0.00702138,0.00147522,-0.02539740,0.01216267,-0.030885 77,0.04958671,-0.01379236,-0.01308460,0.00318247,0.00431792,-0.0053633 3,-0.00198505,0.00075549,0.00298725,0.00624214,0.00009277,0.00011721,- 0.00004467,0.00292787,0.00085017,-0.00214288,0.00730811,-0.00161476,0. 01375367,0.00033172,0.00042421,0.00003531,0.00005719,0.00020708,-0.000 14256,0.00007864,0.00022665,-0.00014514,-0.00027790,-0.00100009,0.0000 4559,-0.01293291,0.04927885,0.00098280,0.00005869,-0.00001146,0.000804 14,-0.00608379,-0.03651219,-0.03082515,0.03828651,-0.21018154,0.004411 12,0.00554166,-0.00126211,-0.00044261,0.00129060,0.00070065,-0.0008842 6,-0.00064231,-0.00130062,0.00010065,0.00010575,-0.00011094,0.00062884 ,-0.00125687,-0.00159997,-0.00606111,0.00509832,-0.00719126,-0.0001642 5,0.00003503,-0.00028132,-0.00003908,-0.00009094,0.00019662,0.00019477 ,-0.00015190,0.00008455,-0.00025453,-0.00014522,0.00051821,0.03119236, -0.04161366,0.25673409,-0.01153682,-0.00961734,0.00339542,-0.07353132, 0.07879783,-0.03395855,-0.00481096,0.02679346,0.01038769,-0.00723743,- 0.00336822,-0.00077322,0.00451798,-0.00433841,-0.00281503,0.00003531,0 .00152923,0.00703922,-0.00019188,-0.00054842,0.00049161,-0.00415074,0. 01059110,-0.00788448,0.00218674,0.00350955,0.00013686,0.00048073,0.000 66514,-0.00009512,0.00017956,0.00016375,0.00004775,0.00006083,0.000032 22,-0.00007287,0.00015126,0.00020902,-0.00008030,-0.00160030,-0.002018 98,0.00047513,0.09516828,-0.01287318,-0.01113329,0.00495889,0.08985628 ,-0.16346501,0.02869943,0.02021975,-0.01817069,-0.00216814,-0.00523374 ,-0.00251820,-0.00097649,0.00458778,-0.00327611,-0.00187152,-0.0006192 5,0.00143409,0.00582459,-0.00014854,0.00035212,0.00033814,0.00526030,- 0.00045562,0.00405714,0.00227140,0.00065269,-0.00155364,0.00042316,0.0 0049317,-0.00006031,-0.00004036,0.00014219,-0.00023973,0.00000049,0.00 027060,-0.00010603,0.00001561,-0.00007008,-0.00000620,-0.00135381,-0.0 0107859,-0.00035897,-0.10283070,0.19678289,0.00669831,0.00584741,-0.00 157201,-0.03066417,0.03809572,-0.04272614,0.01233487,-0.02227242,0.000 53186,0.00250105,0.00083571,0.00015257,-0.00205569,0.00169832,0.000847 90,-0.00020280,-0.00109334,-0.00263907,0.00056008,0.00036105,-0.000484 88,-0.01394656,0.01572121,-0.00774054,0.00008461,-0.00192745,-0.001407 53,-0.00016281,-0.00024093,0.00002022,-0.00002026,-0.00013195,0.000117 90,-0.00003712,-0.00013353,0.00009636,-0.00003336,-0.00005000,0.000019 80,0.00117602,-0.00018135,0.00020742,0.02399377,-0.03648427,0.05450033 ,-0.08421598,0.08276833,-0.03924054,-0.01205610,-0.00559148,0.01153675 ,-0.00251646,-0.00921122,-0.00400030,0.00844323,0.00325199,0.00172121, -0.00823101,0.00485136,0.00429820,-0.01705874,0.00522038,-0.03092162,- 0.00266255,0.01143407,-0.00161508,-0.00011915,-0.00077002,0.00044210,0 .00052137,0.00045230,0.00008520,-0.00018953,-0.00111188,-0.00051287,-0 .00026910,-0.00027369,0.00024506,0.00113680,0.00258032,-0.00309347,0.0 0011137,0.00005337,-0.00021782,0.00054809,0.00057348,-0.00011927,0.000 28005,0.00046614,-0.00022693,0.11627564,0.09223906,-0.12239296,0.05338 630,-0.01394752,-0.00740668,0.01317623,-0.00146137,-0.00700781,-0.0033 6081,0.00613257,0.00232327,-0.00082706,-0.00551334,0.00368960,0.003336 16,0.00120828,0.00070793,-0.00468518,0.01525263,-0.01469922,0.00101545 ,-0.00067635,-0.00024437,-0.00006543,0.00042783,0.00046923,-0.00012733 ,-0.00053000,-0.00015078,0.00100907,-0.00016143,-0.00026826,0.00018023 ,0.00101016,0.00152348,-0.00156757,-0.00015114,-0.00007425,0.00027541, 0.00043481,0.00043634,-0.00007400,0.00043043,0.00004082,-0.00004336,-0 .09469595,0.14305263,-0.05423241,0.04841830,-0.06554134,0.01095080,0.0 0653877,-0.00942653,0.00178702,0.00614117,0.00228212,-0.00508271,-0.00 262637,-0.00332974,0.00438033,-0.00326714,-0.00414997,-0.02294373,0.01 888204,-0.00944285,0.00623880,-0.00972277,0.00573787,-0.00010343,-0.00 003917,0.00059705,-0.00024980,-0.00033006,0.00002663,0.00070259,0.0001 3146,0.00059070,-0.00012095,0.00001245,0.00004946,-0.00247011,-0.00210 124,-0.00086263,0.00008217,-0.00005040,-0.00002492,-0.00027215,-0.0003 0428,0.00001051,-0.00028646,-0.00005287,0.00007504,0.06162042,-0.06162 824,0.08340847||-0.00001906,0.00001037,-0.00002402,0.00000402,-0.00001 054,0.00000926,0.00006252,0.00006553,-0.00001833,-0.00000895,-0.000004 47,-0.00000570,0.00001188,0.00000691,0.00001230,-0.00002030,-0.0000075 8,0.00003629,-0.00000165,-0.00000998,0.00000918,-0.00001491,-0.0000101 6,0.00000549,0.00000341,0.00000315,0.00000220,-0.00000508,0.00000105,0 .00000539,-0.00000165,-0.00000217,0.00000244,0.00001297,0.00001620,-0. 00001010,-0.00000123,-0.00000375,0.00000202,-0.00002234,-0.00002582,-0 .00000408,-0.00000248,-0.00002669,-0.00001000,0.00000283,-0.00000205,- 0.00001234|||@ THE PROMISED LAND ALWAYS LIES ON THE OTHER SIDE OF A WILDERNESS. -- HAVELOCK ELLIS 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 Tue Feb 06 12:01:07 2018.