Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7980. 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. 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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 11-Mar-2016 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Tran sition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 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=700000,71=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=700000,71=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; ---------------------------------------------------------------------- nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoE igen logMOs ---------------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.23512 0.3516 -0.20154 C 1.51742 0.68552 -0.04406 C 0.0413 2.83216 -0.00233 C -0.56055 1.5034 -0.12749 H -0.12929 -0.64148 -0.36246 H -1.62604 1.40896 -0.15418 H -0.76027 3.52082 0.16532 H 2.2031 -0.12563 -0.1736 C 1.51972 2.89984 1.80826 H 2.46207 3.37413 1.62959 H 1.02164 3.42041 2.59934 C 1.7134 1.57374 2.06965 H 2.68216 1.313 2.44168 H 0.98163 1.26128 2.78504 H 1.72081 1.43757 -0.77751 H 0.57164 3.10608 -0.89037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3344 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4019 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.07 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.3011 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4641 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.07 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.3385 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.07 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3654 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.07 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.4864 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 125.2591 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 125.2543 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 114.3193 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 106.6691 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 106.12 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 110.4411 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 109.1484 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 110.0084 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 106.8322 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 110.6311 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 111.4162 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 109.4919 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 109.6682 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 108.7737 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1234 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 119.4291 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.4452 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 116.1255 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 106.9911 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 102.11 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.5279 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 109.7266 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 113.3904 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 100.775 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 107.6036 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 116.3066 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 115.5727 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 108.3359 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 108.3952 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) -174.8447 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 62.7854 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -54.4935 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) 4.9838 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -117.386 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 125.3351 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 4.3814 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -175.0712 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -175.4472 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 5.1002 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -91.8576 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) 146.718 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 24.9703 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) 143.366 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 21.9416 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -99.8061 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 22.8178 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -98.6066 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) 139.6457 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -172.6285 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 6.824 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -53.5243 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 125.9282 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 67.611 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -112.9365 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 135.0733 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -103.5983 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 15.7505 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -107.4436 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 13.8848 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 133.2336 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 12.3855 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 133.7139 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -106.9374 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) 31.9007 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 147.5181 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -90.6692 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -91.8359 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 23.7815 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 145.5942 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 146.637 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -97.7457 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 24.067 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.235121 0.351597 -0.201539 2 6 0 1.517418 0.685517 -0.044058 3 6 0 0.041304 2.832156 -0.002328 4 6 0 -0.560547 1.503402 -0.127488 5 1 0 -0.129285 -0.641484 -0.362463 6 1 0 -1.626036 1.408958 -0.154184 7 1 0 -0.760275 3.520825 0.165321 8 1 0 2.203105 -0.125626 -0.173600 9 6 0 1.519719 2.899840 1.808256 10 1 0 2.462073 3.374126 1.629592 11 1 0 1.021636 3.420409 2.599344 12 6 0 1.713401 1.573738 2.069649 13 1 0 2.682164 1.312995 2.441685 14 1 0 0.981628 1.261284 2.785038 15 1 0 1.720809 1.437568 -0.777510 16 1 0 0.571637 3.106076 -0.890369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.334387 0.000000 3 C 2.496081 2.605515 0.000000 4 C 1.401864 2.234689 1.464062 0.000000 5 H 1.070000 2.138679 3.496423 2.200395 0.000000 6 H 2.141065 3.227507 2.197403 1.070000 2.547147 7 H 3.342065 3.642896 1.070000 2.048322 4.242820 8 H 2.025212 1.070000 3.667586 3.208368 2.396210 9 C 3.490417 2.886918 2.338484 3.166172 4.469029 10 H 4.177085 3.304859 2.969347 3.965246 5.177698 11 H 4.228612 3.835754 2.841794 3.689693 5.157122 12 C 2.972749 2.301109 2.944930 3.162783 3.770660 13 H 3.728128 2.815897 3.905790 4.141507 4.425775 14 H 3.210054 2.936386 3.334855 3.304501 3.842060 15 H 1.928300 1.070000 2.316575 2.373067 2.813817 16 H 2.859175 2.733103 1.070000 2.105325 3.848920 6 7 8 9 10 6 H 0.000000 7 H 2.304693 0.000000 8 H 4.125245 4.710954 0.000000 9 C 3.996208 2.878059 3.680790 0.000000 10 H 4.874052 3.542476 3.945482 1.070000 0.000000 11 H 4.317177 3.018237 4.653972 1.070000 1.737073 12 C 4.015523 3.679223 2.856539 1.365425 1.998889 13 H 5.030739 4.680463 3.023052 2.066541 2.226252 14 H 3.932015 3.873328 3.488418 1.982047 2.826814 15 H 3.404516 3.374117 1.743815 2.977392 3.177086 16 H 2.872620 1.749424 3.690439 2.867746 3.161614 11 12 13 14 15 11 H 0.000000 12 C 2.041889 0.000000 13 H 2.687639 1.070000 0.000000 14 H 2.167465 1.070000 1.735624 0.000000 15 H 3.977895 2.850424 3.361985 3.642693 0.000000 16 H 3.532619 3.523264 4.332672 4.132791 2.029102 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.467714 -0.711636 -0.246945 2 6 0 0.527299 -1.155142 0.589424 3 6 0 0.324704 1.429915 0.334181 4 6 0 1.323572 0.671830 -0.421496 5 1 0 2.217806 -1.317789 -0.710453 6 1 0 1.948386 1.180858 -1.125341 7 1 0 0.321643 2.422522 -0.065347 8 1 0 0.618482 -2.189837 0.846312 9 6 0 -1.796805 0.479733 0.079502 10 1 0 -2.376628 0.375347 0.972703 11 1 0 -2.336644 1.099221 -0.605851 12 6 0 -1.499465 -0.754233 -0.423790 13 1 0 -2.165164 -1.541962 -0.138785 14 1 0 -1.491060 -0.689084 -1.491771 15 1 0 0.616242 -0.564021 1.476873 16 1 0 0.564825 1.461940 1.376398 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9044349 3.0428669 2.2212047 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.773576732210 -1.344797430805 -0.466658129946 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.996451385604 -2.182901257220 1.113850624269 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.613601582354 2.702147501187 0.631510821624 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.501187935044 1.269574944325 -0.796512084769 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 4.191046394788 -2.490260944980 -1.342560668463 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.681916036281 2.231497736020 -2.126586469976 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.607816516436 4.577902280975 -0.123487653043 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.168761020160 -4.138192066253 1.599298215557 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -3.395468738270 0.906564767257 0.150236519608 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -4.491176897944 0.709303258556 1.838141621043 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -4.415617874914 2.077227412216 -1.144891597422 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.833578127169 -1.425294086290 -0.800846148864 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -4.091567352677 -2.913885964217 -0.262265195684 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.817695904192 -1.302179568750 -2.819039099397 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 1.164528545841 -1.065844684538 2.790885769026 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 1.067364897587 2.762665910246 2.601015466827 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 139.9995252284 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(RAM1) = 0.256943780811 A.U. after 15 cycles NFock= 14 Conv=0.37D-08 -V/T= 1.0120 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=1.73D-02 Max=1.26D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.64D-03 Max=4.22D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=8.73D-04 Max=9.46D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.64D-04 Max=1.30D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=2.95D-05 Max=2.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=4.75D-06 Max=4.70D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=8.82D-07 Max=8.29D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 48 RMS=1.94D-07 Max=1.97D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 14 RMS=2.95D-08 Max=1.58D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.45D-09 Max=2.28D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.37101 -1.22379 -1.08683 -0.89451 -0.79582 Alpha occ. eigenvalues -- -0.69016 -0.61679 -0.57350 -0.53501 -0.51714 Alpha occ. eigenvalues -- -0.47845 -0.46578 -0.45333 -0.43099 -0.41208 Alpha occ. eigenvalues -- -0.32825 -0.31177 Alpha virt. eigenvalues -- 0.00171 0.01370 0.08200 0.15730 0.16092 Alpha virt. eigenvalues -- 0.16805 0.16982 0.18738 0.18907 0.19021 Alpha virt. eigenvalues -- 0.19225 0.19297 0.19957 0.20339 0.20739 Alpha virt. eigenvalues -- 0.21346 0.22235 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.37101 -1.22379 -1.08683 -0.89451 -0.79582 1 1 C 1S 0.52021 -0.19437 -0.25835 -0.29184 0.09952 2 1PX -0.09614 0.00757 0.06881 -0.14760 0.03632 3 1PY 0.07042 -0.02679 0.17821 -0.20834 -0.03272 4 1PZ 0.06918 -0.01919 -0.09504 0.19400 0.00877 5 2 C 1S 0.42527 -0.08615 -0.42105 0.40149 -0.02806 6 1PX 0.09874 -0.08516 -0.09074 -0.02049 0.08577 7 1PY 0.08257 -0.01459 0.03862 -0.05864 0.01371 8 1PZ -0.07402 0.01552 0.03851 0.12308 0.00068 9 3 C 1S 0.29526 -0.01902 0.54996 0.38864 -0.00303 10 1PX 0.06843 -0.06254 0.10552 -0.02322 -0.08062 11 1PY -0.07660 0.00605 0.01343 0.07926 0.00238 12 1PZ -0.03560 0.00730 -0.05356 0.08838 0.02664 13 4 C 1S 0.45295 -0.15278 0.37359 -0.34251 -0.06970 14 1PX -0.04491 -0.01461 -0.08426 -0.17246 0.01169 15 1PY -0.09733 0.04425 0.19146 0.20078 -0.05856 16 1PZ 0.06517 -0.01385 0.04684 0.13622 0.00166 17 5 H 1S 0.14706 -0.06377 -0.10728 -0.16144 0.06556 18 6 H 1S 0.13101 -0.05075 0.15747 -0.19389 -0.04367 19 7 H 1S 0.09364 -0.00447 0.24026 0.18844 -0.00234 20 8 H 1S 0.12929 -0.02709 -0.18515 0.21531 -0.02033 21 9 C 1S 0.16695 0.58100 0.03015 -0.02821 0.48549 22 1PX 0.02759 -0.01632 0.02213 0.04830 -0.13717 23 1PY -0.04014 -0.15715 0.04024 0.04025 0.21218 24 1PZ -0.01520 -0.07040 0.00578 0.03235 0.09854 25 10 H 1S 0.05696 0.21411 0.00805 -0.00938 0.29626 26 11 H 1S 0.05552 0.21345 0.01851 -0.01963 0.29191 27 12 C 1S 0.18130 0.57349 -0.06937 -0.06132 -0.48143 28 1PX 0.01677 -0.08923 -0.01451 0.05511 0.00292 29 1PY 0.03932 0.14884 0.02453 -0.02017 0.23262 30 1PZ 0.02067 0.04036 -0.00676 0.02995 0.13852 31 13 H 1S 0.05875 0.20769 -0.03440 -0.02826 -0.29531 32 14 H 1S 0.06684 0.21146 -0.02383 -0.04210 -0.28710 33 15 H 1S 0.17456 -0.03192 -0.12515 0.22181 -0.00483 34 16 H 1S 0.11405 -0.00984 0.20547 0.22032 0.00729 6 7 8 9 10 O O O O O Eigenvalues -- -0.69016 -0.61679 -0.57350 -0.53501 -0.51714 1 1 C 1S 0.36091 0.03028 0.02093 -0.02697 -0.00573 2 1PX 0.15115 -0.22009 0.14072 0.36027 0.08823 3 1PY -0.25116 0.30855 0.05550 0.18546 -0.02263 4 1PZ -0.10354 0.15230 -0.04472 -0.05384 -0.13390 5 2 C 1S -0.23978 -0.09066 -0.02968 -0.00621 0.01098 6 1PX 0.14146 0.01364 -0.06408 -0.07405 -0.12937 7 1PY -0.00536 0.39884 0.00896 0.01607 -0.01470 8 1PZ -0.23590 -0.04795 0.11194 0.43446 0.05363 9 3 C 1S 0.25841 0.00799 0.01266 -0.01286 0.01784 10 1PX -0.10548 -0.00802 0.02463 -0.03358 -0.08980 11 1PY 0.18150 -0.23725 0.01724 0.04453 -0.01860 12 1PZ 0.15647 0.16067 0.18652 0.39368 0.02249 13 4 C 1S -0.33755 -0.06517 -0.01299 -0.02136 -0.02154 14 1PX -0.04134 -0.18193 0.11423 0.31710 0.02438 15 1PY -0.12005 -0.32234 -0.05823 -0.14394 -0.01282 16 1PZ 0.08059 0.28047 0.02924 0.00494 -0.08933 17 5 H 1S 0.35530 -0.25012 0.07387 0.11408 0.10424 18 6 H 1S -0.24674 -0.33834 0.00444 0.06968 0.04140 19 7 H 1S 0.19452 -0.19658 -0.03568 -0.08559 -0.00717 20 8 H 1S -0.14296 -0.32442 -0.00207 0.06126 0.02396 21 9 C 1S -0.06144 -0.01115 -0.02506 -0.01379 0.04634 22 1PX 0.03779 0.07250 -0.07913 -0.04061 0.40735 23 1PY 0.00629 -0.03820 -0.20962 0.11322 -0.41096 24 1PZ -0.03887 0.00060 0.44715 -0.16957 -0.05480 25 10 H 1S -0.06338 -0.02944 0.31259 -0.10850 -0.16172 26 11 H 1S -0.02092 -0.04705 -0.29338 0.14554 -0.30214 27 12 C 1S 0.06996 0.01191 0.03019 -0.00498 0.04938 28 1PX -0.02232 0.04294 -0.16333 -0.02272 0.21383 29 1PY -0.02889 0.05451 -0.24122 0.02481 0.49082 30 1PZ -0.07888 0.00368 0.40567 -0.19616 0.23118 31 13 H 1S 0.03980 -0.04150 0.30779 -0.05287 -0.31765 32 14 H 1S 0.08153 0.00448 -0.29907 0.14766 -0.13921 33 15 H 1S -0.22437 0.09700 0.07368 0.30646 0.03980 34 16 H 1S 0.20102 0.11557 0.15000 0.30688 0.01920 11 12 13 14 15 O O O O O Eigenvalues -- -0.47845 -0.46578 -0.45333 -0.43099 -0.41208 1 1 C 1S 0.02054 0.04181 -0.02632 -0.01759 0.02364 2 1PX -0.20578 0.14741 -0.26283 0.03069 0.10712 3 1PY 0.22763 -0.19045 -0.13269 -0.19116 0.23073 4 1PZ -0.04064 0.34769 0.21358 -0.10894 0.23296 5 2 C 1S 0.08042 -0.04567 0.02370 0.01840 -0.05905 6 1PX -0.09040 0.30997 0.18332 -0.09205 0.19768 7 1PY 0.20357 0.39203 -0.00093 0.22959 -0.25439 8 1PZ -0.03524 0.16671 -0.34309 0.04449 0.06977 9 3 C 1S -0.00555 -0.06681 -0.06435 0.00798 -0.03001 10 1PX -0.32912 0.13881 0.07013 -0.05553 0.12068 11 1PY 0.47927 0.15123 0.03239 -0.13552 0.20192 12 1PZ -0.05344 -0.16764 0.43574 -0.04073 -0.07828 13 4 C 1S -0.08716 -0.04879 0.01402 -0.02902 0.03763 14 1PX 0.18919 0.12277 0.30674 -0.08313 0.11406 15 1PY -0.26092 0.29235 0.16466 0.16473 -0.14553 16 1PZ -0.32503 0.08009 -0.13975 -0.12599 0.26519 17 5 H 1S -0.20228 0.07237 -0.20929 0.16249 -0.14954 18 6 H 1S 0.11687 0.10498 0.32509 0.09243 -0.15821 19 7 H 1S 0.41925 0.13432 -0.16395 -0.09371 0.18065 20 8 H 1S -0.13299 -0.33451 -0.05715 -0.19611 0.22640 21 9 C 1S -0.00228 -0.02689 0.00409 0.01291 -0.02343 22 1PX 0.05346 -0.08275 -0.03516 0.05295 -0.13347 23 1PY 0.07071 -0.17322 -0.08101 0.11149 -0.21751 24 1PZ 0.05985 -0.11430 0.02426 0.42205 0.20991 25 10 H 1S 0.02001 -0.06349 0.03904 0.33602 0.24021 26 11 H 1S -0.00919 -0.02007 -0.04715 -0.19742 -0.23336 27 12 C 1S 0.01528 -0.00242 0.00196 0.01716 -0.01937 28 1PX 0.08878 -0.21122 0.01385 0.29556 -0.06166 29 1PY -0.06877 0.11996 0.08826 -0.06279 0.19399 30 1PZ 0.01536 0.04702 -0.04914 -0.32532 -0.26477 31 13 H 1S 0.01669 0.02532 -0.08502 -0.19142 -0.21421 32 14 H 1S 0.00328 -0.06165 0.04432 0.34518 0.24304 33 15 H 1S 0.08833 0.25588 -0.21278 0.17773 -0.14437 34 16 H 1S -0.08540 -0.15252 0.34287 -0.02223 -0.09554 16 17 18 19 20 O O V V V Eigenvalues -- -0.32825 -0.31177 0.00171 0.01370 0.08200 1 1 C 1S 0.00754 0.00244 0.03291 0.00090 0.00161 2 1PX 0.25719 0.02453 -0.07597 -0.29124 0.28458 3 1PY 0.05493 0.01714 -0.00443 -0.06469 0.11339 4 1PZ 0.40931 -0.08651 -0.07449 -0.36221 0.38724 5 2 C 1S -0.07025 0.11894 -0.16781 -0.01576 0.15109 6 1PX 0.15737 -0.42790 0.43894 0.07904 -0.36342 7 1PY -0.07483 0.09955 -0.06959 -0.00500 0.07698 8 1PZ -0.00854 -0.19381 0.23715 0.02914 -0.12219 9 3 C 1S 0.03031 -0.15164 -0.17548 -0.08207 -0.12887 10 1PX -0.21618 0.46780 0.46552 0.18326 0.25110 11 1PY -0.09028 0.24955 0.21068 0.09287 0.13588 12 1PZ -0.06302 0.03124 0.07216 0.03502 0.02166 13 4 C 1S 0.01294 0.00175 0.03231 0.02453 -0.00032 14 1PX 0.24229 0.23429 -0.30814 0.21361 -0.31036 15 1PY 0.05385 0.11425 -0.07208 0.07141 -0.02979 16 1PZ 0.20406 0.37356 -0.28556 0.24640 -0.30472 17 5 H 1S -0.05136 0.08023 -0.06527 -0.01235 0.07880 18 6 H 1S 0.04938 -0.09299 -0.08767 -0.04820 -0.02887 19 7 H 1S -0.03003 0.11618 0.04293 0.02949 0.00561 20 8 H 1S 0.03444 -0.09222 0.05323 0.01734 -0.03152 21 9 C 1S 0.11869 -0.00571 0.04607 0.18830 0.11138 22 1PX 0.46560 -0.10152 0.14049 0.48099 0.23498 23 1PY 0.30450 0.03628 0.07240 0.23157 0.14970 24 1PZ 0.11226 -0.03444 0.04277 0.11785 0.05873 25 10 H 1S -0.07415 0.01813 -0.00210 -0.07967 -0.04830 26 11 H 1S 0.01947 0.12803 0.07050 -0.15037 -0.10516 27 12 C 1S 0.09285 0.07468 0.10921 -0.14520 -0.12458 28 1PX 0.34065 0.36424 0.34060 -0.38134 -0.28591 29 1PY -0.19137 -0.05800 -0.07979 0.09175 0.09425 30 1PZ 0.12146 0.11494 0.11627 -0.14242 -0.09667 31 13 H 1S 0.09928 -0.09400 0.00841 0.17272 0.09833 32 14 H 1S -0.04534 -0.04822 -0.03470 0.06025 0.05687 33 15 H 1S -0.12693 -0.03463 0.07600 0.10715 -0.17263 34 16 H 1S -0.10670 -0.02204 0.14294 -0.05602 0.13657 21 22 23 24 25 V V V V V Eigenvalues -- 0.15730 0.16092 0.16805 0.16982 0.18738 1 1 C 1S -0.03254 -0.23704 -0.28341 0.05772 -0.22019 2 1PX -0.07542 -0.31055 -0.07439 0.00084 0.11473 3 1PY -0.00816 0.13825 -0.21747 0.30106 0.07716 4 1PZ 0.03555 0.12327 0.11403 -0.10623 -0.04432 5 2 C 1S -0.00490 -0.02122 0.09395 0.01197 -0.06975 6 1PX -0.00638 0.05072 0.03804 0.09898 0.14040 7 1PY 0.03567 0.28413 -0.27276 0.26230 0.25386 8 1PZ 0.07013 0.20277 -0.04564 -0.04514 -0.35054 9 3 C 1S -0.01910 -0.09546 -0.24000 0.04443 -0.19364 10 1PX -0.02032 -0.11490 -0.26932 -0.17108 0.06593 11 1PY 0.00607 0.07344 0.15391 0.31936 -0.41821 12 1PZ 0.09120 0.23340 0.02472 -0.23427 -0.09449 13 4 C 1S 0.02461 0.03784 0.51049 0.05109 0.00803 14 1PX -0.05334 -0.18671 0.00602 0.10613 0.18402 15 1PY -0.01514 -0.01041 -0.05222 0.43141 -0.01550 16 1PZ 0.04606 0.18903 0.02537 -0.11674 -0.15111 17 5 H 1S 0.09131 0.53410 0.21725 0.06060 0.11339 18 6 H 1S 0.04603 0.19548 -0.37849 -0.35383 -0.17545 19 7 H 1S 0.04312 0.09122 0.05561 -0.40979 0.43592 20 8 H 1S 0.02281 0.24173 -0.31785 0.24171 0.32032 21 9 C 1S -0.01067 -0.01510 0.01953 -0.01227 -0.04122 22 1PX -0.02466 -0.00426 -0.01892 -0.02914 0.05376 23 1PY -0.06427 0.01171 0.00685 0.00533 -0.09148 24 1PZ 0.45740 -0.08293 -0.01790 0.02329 0.06868 25 10 H 1S -0.40740 0.08404 -0.01028 -0.02243 -0.00205 26 11 H 1S 0.31314 -0.04463 -0.03692 0.00854 0.12911 27 12 C 1S 0.01574 0.00811 0.01777 0.02408 -0.02811 28 1PX -0.21102 0.07778 0.00053 -0.01159 -0.00863 29 1PY -0.10069 0.03600 -0.02122 -0.00760 -0.00297 30 1PZ 0.39232 -0.07899 -0.00065 0.04219 -0.05372 31 13 H 1S -0.31238 0.08235 -0.02743 -0.04104 0.02695 32 14 H 1S 0.40446 -0.09206 -0.01537 0.02231 -0.02338 33 15 H 1S -0.07510 -0.29426 0.10782 -0.09193 0.15289 34 16 H 1S -0.06450 -0.10876 0.19526 0.20415 0.19192 26 27 28 29 30 V V V V V Eigenvalues -- 0.18907 0.19021 0.19225 0.19297 0.19957 1 1 C 1S -0.10072 0.00427 0.16368 0.02585 -0.28663 2 1PX 0.02767 -0.00901 -0.13524 0.09903 -0.04168 3 1PY -0.00079 0.01338 -0.10578 0.03125 0.33372 4 1PZ -0.07227 0.02747 0.08008 0.04639 0.01529 5 2 C 1S 0.28899 0.00030 -0.18119 -0.21592 0.10083 6 1PX 0.09243 -0.03214 -0.17210 -0.03680 0.19695 7 1PY 0.02471 -0.03658 -0.05198 -0.05436 -0.25087 8 1PZ 0.17975 -0.02275 0.11955 -0.32662 -0.29762 9 3 C 1S 0.17544 0.04104 -0.25734 0.03542 0.15991 10 1PX 0.11073 0.02449 -0.14567 -0.11911 0.14343 11 1PY -0.09333 0.07314 0.06104 0.21403 0.09161 12 1PZ 0.02153 0.06412 -0.36800 0.36378 -0.26472 13 4 C 1S 0.02249 0.01195 -0.06867 0.11996 -0.24901 14 1PX 0.21664 -0.02691 -0.11320 -0.21936 0.02260 15 1PY -0.06080 0.00621 -0.02601 0.14025 -0.19269 16 1PZ -0.17304 -0.01377 0.23858 0.05023 0.03384 17 5 H 1S 0.03087 0.01865 -0.05745 -0.04360 0.36876 18 6 H 1S -0.18931 -0.00492 0.24100 -0.00971 0.25283 19 7 H 1S -0.03903 -0.06553 0.01107 -0.08451 -0.23967 20 8 H 1S -0.21696 -0.02340 0.06178 0.16220 -0.20186 21 9 C 1S -0.21289 -0.27181 -0.17673 -0.10957 0.04858 22 1PX 0.15420 0.38632 0.14429 0.04448 0.00969 23 1PY -0.19887 -0.14590 -0.13710 -0.12033 -0.06563 24 1PZ 0.02255 -0.00167 0.01210 0.09507 0.03325 25 10 H 1S 0.18681 0.33917 0.16037 0.02015 -0.05171 26 11 H 1S 0.31449 0.39666 0.24311 0.19853 0.02103 27 12 C 1S -0.24832 0.25065 -0.15693 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0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1.03637 17 5 H 1S 0.00000 0.86699 18 6 H 1S 0.00000 0.00000 0.88200 19 7 H 1S 0.00000 0.00000 0.00000 0.92734 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.92155 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 9 C 1S 1.25057 22 1PX 0.00000 0.92368 23 1PY 0.00000 0.00000 0.99413 24 1PZ 0.00000 0.00000 0.00000 1.00482 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.91986 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 11 H 1S 0.89738 27 12 C 1S 0.00000 1.25126 28 1PX 0.00000 0.00000 0.95863 29 1PY 0.00000 0.00000 0.00000 0.98161 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.98735 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 0.89375 32 14 H 1S 0.00000 0.91923 33 15 H 1S 0.00000 0.00000 0.89069 34 16 H 1S 0.00000 0.00000 0.00000 0.88866 Gross orbital populations: 1 1 1 C 1S 1.21279 2 1PX 0.95626 3 1PY 0.95392 4 1PZ 1.03592 5 2 C 1S 1.25263 6 1PX 0.94561 7 1PY 0.99975 8 1PZ 0.95137 9 3 C 1S 1.28409 10 1PX 0.92696 11 1PY 0.97482 12 1PZ 0.97370 13 4 C 1S 1.24425 14 1PX 0.93336 15 1PY 0.95869 16 1PZ 1.03637 17 5 H 1S 0.86699 18 6 H 1S 0.88200 19 7 H 1S 0.92734 20 8 H 1S 0.92155 21 9 C 1S 1.25057 22 1PX 0.92368 23 1PY 0.99413 24 1PZ 1.00482 25 10 H 1S 0.91986 26 11 H 1S 0.89738 27 12 C 1S 1.25126 28 1PX 0.95863 29 1PY 0.98161 30 1PZ 0.98735 31 13 H 1S 0.89375 32 14 H 1S 0.91923 33 15 H 1S 0.89069 34 16 H 1S 0.88866 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.158888 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.149356 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.159571 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.172670 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.866986 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.882004 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.927343 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.921548 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.173192 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.919860 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.897378 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.178859 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.893755 0.000000 0.000000 0.000000 14 H 0.000000 0.919232 0.000000 0.000000 15 H 0.000000 0.000000 0.890695 0.000000 16 H 0.000000 0.000000 0.000000 0.888662 Mulliken charges: 1 1 C -0.158888 2 C -0.149356 3 C -0.159571 4 C -0.172670 5 H 0.133014 6 H 0.117996 7 H 0.072657 8 H 0.078452 9 C -0.173192 10 H 0.080140 11 H 0.102622 12 C -0.178859 13 H 0.106245 14 H 0.080768 15 H 0.109305 16 H 0.111338 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.025875 2 C 0.038401 3 C 0.024424 4 C -0.054674 9 C 0.009569 12 C 0.008154 APT charges: 1 1 C -0.158888 2 C -0.149356 3 C -0.159571 4 C -0.172670 5 H 0.133014 6 H 0.117996 7 H 0.072657 8 H 0.078452 9 C -0.173192 10 H 0.080140 11 H 0.102622 12 C -0.178859 13 H 0.106245 14 H 0.080768 15 H 0.109305 16 H 0.111338 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.025875 2 C 0.038401 3 C 0.024424 4 C -0.054674 9 C 0.009569 12 C 0.008154 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1139 Y= -0.0456 Z= 0.0795 Tot= 0.1462 N-N= 1.399995252284D+02 E-N=-2.357493042721D+02 KE=-2.136538778420D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.371009 -1.260035 2 O -1.223792 -1.126949 3 O -1.086833 -1.004938 4 O -0.894515 -0.838092 5 O -0.795823 -0.771294 6 O -0.690157 -0.670211 7 O -0.616790 -0.586232 8 O -0.573503 -0.560740 9 O -0.535009 -0.501442 10 O -0.517139 -0.478118 11 O -0.478454 -0.450401 12 O -0.465775 -0.446372 13 O -0.453334 -0.440768 14 O -0.430995 -0.436474 15 O -0.412084 -0.421271 16 O -0.328251 -0.346150 17 O -0.311775 -0.343207 18 V 0.001710 -0.267783 19 V 0.013704 -0.259705 20 V 0.081996 -0.226524 21 V 0.157296 -0.241343 22 V 0.160922 -0.236434 23 V 0.168052 -0.230897 24 V 0.169822 -0.206220 25 V 0.187381 -0.204046 26 V 0.189072 -0.226367 27 V 0.190211 -0.223409 28 V 0.192250 -0.211026 29 V 0.192969 -0.205891 30 V 0.199574 -0.193833 31 V 0.203393 -0.192847 32 V 0.207390 -0.134186 33 V 0.213465 -0.144952 34 V 0.222347 -0.134783 Total kinetic energy from orbitals=-2.136538778420D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 73.328 -0.302 59.637 -4.277 0.579 27.517 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 -0.079906354 0.030157910 0.008658047 2 6 0.077603380 -0.024241298 0.008787294 3 6 -0.042555136 -0.062296038 0.004330193 4 6 0.022603823 0.030189953 0.004888713 5 1 -0.011890131 -0.017267731 0.006511857 6 1 -0.020850408 0.000487675 0.008466475 7 1 -0.009513102 0.027363135 0.019266798 8 1 0.028803147 -0.017384275 0.016864531 9 6 -0.002395607 0.006678455 -0.022119679 10 1 0.015572952 0.026172400 -0.030484226 11 1 -0.037442494 0.021713676 -0.001458355 12 6 -0.008230780 -0.013583423 -0.009826987 13 1 0.028579373 -0.024398777 -0.017786047 14 1 -0.027903187 -0.034477673 0.003732873 15 1 0.031024049 0.041885472 0.002806702 16 1 0.036500476 0.009000539 -0.002638189 ------------------------------------------------------------------- Cartesian Forces: Max 0.079906354 RMS 0.027877768 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.098584512 RMS 0.021674006 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.13116 -0.00265 -0.00055 0.00676 0.01122 Eigenvalues --- 0.01560 0.01571 0.01948 0.02207 0.02431 Eigenvalues --- 0.02717 0.02915 0.03367 0.03641 0.03938 Eigenvalues --- 0.04421 0.04474 0.05124 0.05311 0.05622 Eigenvalues --- 0.06447 0.06700 0.07486 0.10008 0.10554 Eigenvalues --- 0.11227 0.17050 0.18607 0.36911 0.38776 Eigenvalues --- 0.38952 0.39088 0.39151 0.40447 0.41221 Eigenvalues --- 0.41658 0.42243 0.42524 0.43807 0.57140 Eigenvalues --- 0.73096 0.81707 Eigenvectors required to have negative eigenvalues: R9 R5 R7 R14 R2 1 -0.63541 -0.61565 0.17665 0.13633 -0.13415 D42 D25 R1 D24 D6 1 0.13398 0.11700 0.11049 0.10698 -0.08154 RFO step: Lambda0=8.430236768D-03 Lambda=-1.13413105D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.446 Iteration 1 RMS(Cart)= 0.06722889 RMS(Int)= 0.00272919 Iteration 2 RMS(Cart)= 0.00271493 RMS(Int)= 0.00150469 Iteration 3 RMS(Cart)= 0.00000403 RMS(Int)= 0.00150468 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00150468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52163 0.09858 0.00000 0.02144 0.02305 2.54467 R2 2.64914 0.00917 0.00000 0.01557 0.01640 2.66554 R3 2.02201 0.01910 0.00000 0.01670 0.01670 2.03870 R4 2.02201 0.02959 0.00000 0.01718 0.01718 2.03918 R5 4.34847 -0.04609 0.00000 0.11031 0.11106 4.45953 R6 2.02201 0.03341 0.00000 0.02015 0.02015 2.04216 R7 2.76668 -0.03610 0.00000 -0.07106 -0.07178 2.69489 R8 2.02201 0.02776 0.00000 0.02315 0.02315 2.04516 R9 4.41909 -0.02945 0.00000 -0.09922 -0.10075 4.31835 R10 2.02201 0.02258 0.00000 0.01668 0.01668 2.03869 R11 2.02201 0.02051 0.00000 0.01988 0.01988 2.04188 R12 2.02201 0.03041 0.00000 0.02127 0.02127 2.04327 R13 2.02201 0.02692 0.00000 0.01878 0.01878 2.04079 R14 2.58028 0.06386 0.00000 0.00481 0.00439 2.58467 R15 2.02201 0.02564 0.00000 0.01536 0.01536 2.03737 R16 2.02201 0.03165 0.00000 0.02244 0.02244 2.04445 A1 1.91090 0.02028 0.00000 0.04214 0.04381 1.95471 A2 2.18618 -0.00524 0.00000 -0.01019 -0.01107 2.17512 A3 2.18610 -0.01503 0.00000 -0.03192 -0.03278 2.15332 A4 1.99525 0.03276 0.00000 0.05504 0.05226 2.04751 A5 1.86173 -0.04212 0.00000 -0.09276 -0.09214 1.76958 A6 1.85214 0.02518 0.00000 0.05873 0.05410 1.90625 A7 1.92756 -0.00389 0.00000 -0.00450 -0.00368 1.92388 A8 1.90500 0.00073 0.00000 0.02965 0.02663 1.93163 A9 1.92001 -0.01354 0.00000 -0.04974 -0.04800 1.87201 A10 1.86457 0.00976 0.00000 0.03860 0.03799 1.90256 A11 1.93088 -0.00234 0.00000 -0.02798 -0.02905 1.90183 A12 1.94458 0.01732 0.00000 0.06064 0.05909 2.00367 A13 1.91099 -0.01433 0.00000 -0.04222 -0.04145 1.86954 A14 1.91407 0.00809 0.00000 0.02216 0.01840 1.93247 A15 1.89846 -0.01832 0.00000 -0.05073 -0.05003 1.84843 A16 2.11400 0.00222 0.00000 0.01196 0.01113 2.12513 A17 2.08443 0.00197 0.00000 -0.01243 -0.01207 2.07236 A18 2.08471 -0.00421 0.00000 0.00035 0.00074 2.08545 A19 2.02677 -0.00231 0.00000 -0.06479 -0.06653 1.96025 A20 1.86735 -0.03207 0.00000 -0.07092 -0.07071 1.79664 A21 1.78216 0.00361 0.00000 0.04109 0.04005 1.82220 A22 1.89417 0.00758 0.00000 0.02826 0.02299 1.91716 A23 1.91509 0.00809 0.00000 0.03501 0.03688 1.95197 A24 1.97904 0.01473 0.00000 0.02917 0.02960 2.00863 A25 1.75886 -0.00772 0.00000 0.00220 0.00372 1.76257 A26 1.87804 -0.02762 0.00000 -0.06490 -0.06437 1.81367 A27 2.02993 0.00132 0.00000 -0.04687 -0.04834 1.98160 A28 2.01712 0.02389 0.00000 0.04697 0.04579 2.06292 A29 1.89082 0.00489 0.00000 0.02970 0.02887 1.91969 A30 1.89185 0.00566 0.00000 0.03037 0.02633 1.91818 D1 -3.05162 -0.01468 0.00000 -0.04257 -0.04426 -3.09588 D2 1.09581 -0.00020 0.00000 -0.00490 -0.00409 1.09172 D3 -0.95109 0.02332 0.00000 0.06820 0.07058 -0.88051 D4 0.08698 -0.01250 0.00000 -0.03063 -0.03232 0.05467 D5 -2.04877 0.00198 0.00000 0.00705 0.00785 -2.04092 D6 2.18751 0.02551 0.00000 0.08014 0.08253 2.27004 D7 0.07647 0.00074 0.00000 -0.02766 -0.02688 0.04958 D8 -3.05557 0.00263 0.00000 -0.01312 -0.01273 -3.06830 D9 -3.06213 -0.00146 0.00000 -0.03965 -0.03870 -3.10083 D10 0.08902 0.00042 0.00000 -0.02511 -0.02454 0.06448 D11 -1.60322 0.01548 0.00000 0.08120 0.08037 -1.52285 D12 2.56071 0.00380 0.00000 0.05415 0.05366 2.61437 D13 0.43581 0.01698 0.00000 0.09679 0.09511 0.53093 D14 2.50221 0.00529 0.00000 0.07735 0.07706 2.57927 D15 0.38295 -0.00640 0.00000 0.05031 0.05035 0.43330 D16 -1.74194 0.00679 0.00000 0.09295 0.09180 -1.65014 D17 0.39825 0.01566 0.00000 0.07553 0.07679 0.47504 D18 -1.72101 0.00397 0.00000 0.04848 0.05008 -1.67093 D19 2.43728 0.01716 0.00000 0.09112 0.09153 2.52881 D20 -3.01294 0.01059 0.00000 -0.00562 -0.00434 -3.01728 D21 0.11910 0.00874 0.00000 -0.02023 -0.01868 0.10043 D22 -0.93418 -0.00213 0.00000 -0.04888 -0.04827 -0.98244 D23 2.19786 -0.00398 0.00000 -0.06349 -0.06260 2.13527 D24 1.18003 -0.01527 0.00000 -0.09144 -0.09322 1.08682 D25 -1.97111 -0.01713 0.00000 -0.10605 -0.10755 -2.07866 D26 2.35747 0.01378 0.00000 0.10876 0.10620 2.46367 D27 -1.80813 -0.00231 0.00000 0.04886 0.04962 -1.75851 D28 0.27490 0.00258 0.00000 0.07143 0.07044 0.34533 D29 -1.87524 0.01560 0.00000 0.11363 0.11153 -1.76371 D30 0.24234 -0.00049 0.00000 0.05374 0.05496 0.29730 D31 2.32536 0.00440 0.00000 0.07630 0.07577 2.40114 D32 0.21617 0.00587 0.00000 0.08488 0.08332 0.29949 D33 2.33375 -0.01022 0.00000 0.02498 0.02675 2.36050 D34 -1.86641 -0.00533 0.00000 0.04755 0.04756 -1.81885 D35 0.55677 0.02962 0.00000 -0.02530 -0.02686 0.52992 D36 2.57468 0.00239 0.00000 -0.08066 -0.08194 2.49274 D37 -1.58248 0.02995 0.00000 0.01404 0.01394 -1.56854 D38 -1.60284 0.02623 0.00000 0.00968 0.00895 -1.59389 D39 0.41507 -0.00099 0.00000 -0.04568 -0.04613 0.36893 D40 2.54110 0.02656 0.00000 0.04902 0.04974 2.59084 D41 2.55930 0.00048 0.00000 -0.07218 -0.07364 2.48566 D42 -1.70598 -0.02674 0.00000 -0.12754 -0.12872 -1.83470 D43 0.42005 0.00081 0.00000 -0.03284 -0.03284 0.38721 Item Value Threshold Converged? Maximum Force 0.098585 0.000450 NO RMS Force 0.021674 0.000300 NO Maximum Displacement 0.282524 0.001800 NO RMS Displacement 0.067633 0.001200 NO Predicted change in Energy=-4.517815D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.239507 0.371445 -0.173720 2 6 0 1.557341 0.637699 -0.098151 3 6 0 0.051861 2.836453 -0.001938 4 6 0 -0.541828 1.542791 -0.089495 5 1 0 -0.181309 -0.616496 -0.277513 6 1 0 -1.618085 1.449041 -0.069446 7 1 0 -0.724074 3.568887 0.178985 8 1 0 2.237111 -0.194472 -0.197339 9 6 0 1.458301 2.887900 1.798420 10 1 0 2.362328 3.445939 1.597328 11 1 0 0.872130 3.397528 2.548720 12 6 0 1.720885 1.571883 2.062772 13 1 0 2.714394 1.305581 2.385859 14 1 0 0.990263 1.181499 2.758650 15 1 0 1.803715 1.417851 -0.804193 16 1 0 0.651330 3.117855 -0.853593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.346583 0.000000 3 C 2.478102 2.666505 0.000000 4 C 1.410542 2.285995 1.426077 0.000000 5 H 1.078836 2.151297 3.471768 2.197236 0.000000 6 H 2.150054 3.277564 2.172139 1.080519 2.524690 7 H 3.358053 3.724717 1.082250 2.051916 4.245046 8 H 2.076353 1.079089 3.741659 3.279057 2.456275 9 C 3.421599 2.944520 2.285171 3.061708 4.390742 10 H 4.134670 3.377702 2.875306 3.860242 5.146698 11 H 4.119353 3.884855 2.737426 3.521293 5.020928 12 C 2.938951 2.359881 2.940716 3.122974 3.726162 13 H 3.680914 2.820487 3.890274 4.097149 4.378702 14 H 3.133468 2.962872 3.352659 3.254192 3.718018 15 H 1.984744 1.080663 2.392706 2.455193 2.890723 16 H 2.859125 2.746402 1.078827 2.118561 3.869178 6 7 8 9 10 6 H 0.000000 7 H 2.314027 0.000000 8 H 4.192854 4.803447 0.000000 9 C 3.876001 2.801619 3.753747 0.000000 10 H 4.754937 3.398925 4.060677 1.081254 0.000000 11 H 4.105188 2.862320 4.722973 1.079938 1.768666 12 C 3.963605 3.676207 2.914550 1.367748 2.034742 13 H 4.981915 4.670750 3.025040 2.103946 2.308000 14 H 3.856577 3.910658 3.490816 2.013183 2.891180 15 H 3.499934 3.461692 1.776426 3.008978 3.192568 16 H 2.924051 1.778028 3.730533 2.781591 3.007020 11 12 13 14 15 11 H 0.000000 12 C 2.071113 0.000000 13 H 2.792257 1.078129 0.000000 14 H 2.229083 1.081875 1.768332 0.000000 15 H 4.003623 2.872294 3.319393 3.662160 0.000000 16 H 3.420921 3.469749 4.246719 4.112499 2.054372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.457685 -0.645408 -0.283953 2 6 0 0.612997 -1.202924 0.604283 3 6 0 0.272672 1.431165 0.367640 4 6 0 1.242041 0.741981 -0.419153 5 1 0 2.208306 -1.186228 -0.838904 6 1 0 1.814638 1.287408 -1.155470 7 1 0 0.189882 2.449998 0.012122 8 1 0 0.731801 -2.256152 0.806844 9 6 0 -1.766578 0.445365 0.064875 10 1 0 -2.338569 0.395558 0.981093 11 1 0 -2.253541 1.107328 -0.635797 12 6 0 -1.474044 -0.799398 -0.420639 13 1 0 -2.084927 -1.627822 -0.099862 14 1 0 -1.426871 -0.773247 -1.501169 15 1 0 0.634941 -0.633010 1.522187 16 1 0 0.455706 1.411480 1.430643 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7249540 3.1314390 2.2529842 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 139.8933024373 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 -0.009625 -0.003787 -0.017227 Ang= -2.30 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(RAM1) = 0.211913581079 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0099 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 -0.046395256 0.029093107 0.007632116 2 6 0.041906043 -0.025181610 -0.008199296 3 6 -0.040616886 -0.039990712 -0.003374962 4 6 0.016845712 0.015685966 0.001268362 5 1 -0.008222102 -0.011105407 0.008446320 6 1 -0.013577358 -0.000400325 0.009659230 7 1 -0.002849843 0.020364107 0.014676538 8 1 0.018327227 -0.011235047 0.014817115 9 6 0.009463543 0.000810276 -0.007092581 10 1 0.006317765 0.018759717 -0.024899733 11 1 -0.031054173 0.012773426 -0.007835558 12 6 -0.007720143 0.000670162 0.003637694 13 1 0.019707552 -0.018060585 -0.020437618 14 1 -0.017572317 -0.028400565 -0.002523261 15 1 0.024474905 0.030727879 0.009522084 16 1 0.030965330 0.005489612 0.004703550 ------------------------------------------------------------------- Cartesian Forces: Max 0.046395256 RMS 0.019621410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060333810 RMS 0.015201860 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.13074 -0.00127 -0.00047 0.00675 0.01122 Eigenvalues --- 0.01561 0.01570 0.01951 0.02205 0.02424 Eigenvalues --- 0.02720 0.02916 0.03364 0.03622 0.03936 Eigenvalues --- 0.04409 0.04437 0.05133 0.05316 0.05644 Eigenvalues --- 0.06438 0.06686 0.07386 0.09980 0.10547 Eigenvalues --- 0.11228 0.16989 0.18546 0.36993 0.38776 Eigenvalues --- 0.38952 0.39088 0.39150 0.40441 0.41217 Eigenvalues --- 0.41643 0.42241 0.42524 0.43759 0.57114 Eigenvalues --- 0.73046 0.81597 Eigenvectors required to have negative eigenvalues: R9 R5 R7 R14 D42 1 0.63865 0.61396 -0.17212 -0.13757 -0.13632 R2 D25 R1 D24 D6 1 0.13480 -0.11853 -0.11041 -0.10991 0.08541 RFO step: Lambda0=3.241450013D-03 Lambda=-8.20077849D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.474 Iteration 1 RMS(Cart)= 0.07441867 RMS(Int)= 0.00333425 Iteration 2 RMS(Cart)= 0.00307161 RMS(Int)= 0.00171695 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.00171694 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.54467 0.06033 0.00000 0.01674 0.01799 2.56266 R2 2.66554 0.00432 0.00000 0.00826 0.00936 2.67489 R3 2.03870 0.01256 0.00000 0.01330 0.01330 2.05200 R4 2.03918 0.01885 0.00000 0.01364 0.01364 2.05282 R5 4.45953 -0.03346 0.00000 -0.12173 -0.12243 4.33710 R6 2.04216 0.02154 0.00000 0.01510 0.01510 2.05725 R7 2.69489 -0.02249 0.00000 -0.05396 -0.05416 2.64074 R8 2.04516 0.01828 0.00000 0.01502 0.01502 2.06018 R9 4.31835 -0.02363 0.00000 0.07236 0.07211 4.39046 R10 2.03869 0.01493 0.00000 0.01098 0.01098 2.04967 R11 2.04188 0.01374 0.00000 0.01589 0.01589 2.05777 R12 2.04327 0.01960 0.00000 0.01402 0.01402 2.05729 R13 2.04079 0.01744 0.00000 0.01210 0.01210 2.05288 R14 2.58467 0.03900 0.00000 -0.00067 -0.00125 2.58342 R15 2.03737 0.01650 0.00000 0.01283 0.01283 2.05020 R16 2.04445 0.02049 0.00000 0.01562 0.01562 2.06007 A1 1.95471 0.01630 0.00000 0.04123 0.04182 1.99653 A2 2.17512 -0.00490 0.00000 -0.01475 -0.01508 2.16003 A3 2.15332 -0.01142 0.00000 -0.02659 -0.02693 2.12639 A4 2.04751 0.02128 0.00000 0.03340 0.03243 2.07994 A5 1.76958 -0.02868 0.00000 -0.00714 -0.00754 1.76204 A6 1.90625 0.01714 0.00000 0.05537 0.05400 1.96024 A7 1.92388 -0.00370 0.00000 -0.03356 -0.03307 1.89081 A8 1.93163 0.00053 0.00000 0.02117 0.01624 1.94787 A9 1.87201 -0.01165 0.00000 -0.08496 -0.08489 1.78712 A10 1.90256 0.00963 0.00000 0.04687 0.04551 1.94807 A11 1.90183 -0.00473 0.00000 -0.05477 -0.05510 1.84673 A12 2.00367 0.01455 0.00000 0.06208 0.05710 2.06077 A13 1.86954 -0.01090 0.00000 -0.01957 -0.01844 1.85110 A14 1.93247 0.00493 0.00000 0.02654 0.02227 1.95474 A15 1.84843 -0.01627 0.00000 -0.07209 -0.07046 1.77797 A16 2.12513 0.00068 0.00000 0.00596 0.00494 2.13007 A17 2.07236 0.00116 0.00000 -0.00933 -0.00888 2.06348 A18 2.08545 -0.00188 0.00000 0.00300 0.00343 2.08888 A19 1.96025 -0.00495 0.00000 -0.07370 -0.07455 1.88570 A20 1.79664 -0.02529 0.00000 -0.07438 -0.07306 1.72357 A21 1.82220 0.00276 0.00000 0.02456 0.02307 1.84527 A22 1.91716 0.00467 0.00000 0.02849 0.02193 1.93909 A23 1.95197 0.00780 0.00000 0.04165 0.04264 1.99461 A24 2.00863 0.01170 0.00000 0.03751 0.03659 2.04522 A25 1.76257 -0.00219 0.00000 0.03758 0.03638 1.79895 A26 1.81367 -0.02248 0.00000 -0.06455 -0.06381 1.74986 A27 1.98160 -0.00297 0.00000 -0.08057 -0.08204 1.89956 A28 2.06292 0.01648 0.00000 0.03091 0.03132 2.09423 A29 1.91969 0.00432 0.00000 0.03801 0.03900 1.95869 A30 1.91818 0.00417 0.00000 0.02332 0.01712 1.93530 D1 -3.09588 -0.01275 0.00000 -0.01397 -0.01536 -3.11123 D2 1.09172 0.00101 0.00000 0.01514 0.01442 1.10614 D3 -0.88051 0.02109 0.00000 0.09337 0.09456 -0.78594 D4 0.05467 -0.01054 0.00000 -0.00066 -0.00189 0.05277 D5 -2.04092 0.00322 0.00000 0.02845 0.02788 -2.01304 D6 2.27004 0.02330 0.00000 0.10668 0.10803 2.37807 D7 0.04958 0.00104 0.00000 0.00603 0.00593 0.05551 D8 -3.06830 0.00304 0.00000 0.02430 0.02407 -3.04423 D9 -3.10083 -0.00110 0.00000 -0.00702 -0.00719 -3.10801 D10 0.06448 0.00090 0.00000 0.01124 0.01095 0.07543 D11 -1.52285 0.00980 0.00000 0.10060 0.10092 -1.42193 D12 2.61437 0.00137 0.00000 0.07601 0.07745 2.69182 D13 0.53093 0.01226 0.00000 0.13166 0.12945 0.66038 D14 2.57927 0.00352 0.00000 0.08236 0.08360 2.66287 D15 0.43330 -0.00491 0.00000 0.05776 0.06013 0.49343 D16 -1.65014 0.00598 0.00000 0.11341 0.11213 -1.53801 D17 0.47504 0.01215 0.00000 0.12805 0.12777 0.60280 D18 -1.67093 0.00372 0.00000 0.10345 0.10429 -1.56664 D19 2.52881 0.01461 0.00000 0.15911 0.15630 2.68511 D20 -3.01728 0.00954 0.00000 0.02387 0.02550 -2.99178 D21 0.10043 0.00757 0.00000 0.00531 0.00694 0.10737 D22 -0.98244 -0.00076 0.00000 -0.00394 -0.00346 -0.98590 D23 2.13527 -0.00273 0.00000 -0.02250 -0.02202 2.11324 D24 1.08682 -0.01553 0.00000 -0.09505 -0.09770 0.98912 D25 -2.07866 -0.01751 0.00000 -0.11361 -0.11626 -2.19492 D26 2.46367 0.00916 0.00000 0.11707 0.11518 2.57885 D27 -1.75851 -0.00255 0.00000 0.07170 0.07307 -1.68544 D28 0.34533 0.00066 0.00000 0.09150 0.09103 0.43636 D29 -1.76371 0.01204 0.00000 0.13273 0.13075 -1.63296 D30 0.29730 0.00033 0.00000 0.08736 0.08865 0.38595 D31 2.40114 0.00355 0.00000 0.10716 0.10661 2.50775 D32 0.29949 0.00424 0.00000 0.11760 0.11501 0.41450 D33 2.36050 -0.00747 0.00000 0.07223 0.07291 2.43340 D34 -1.81885 -0.00426 0.00000 0.09203 0.09087 -1.72798 D35 0.52992 0.02018 0.00000 -0.06346 -0.06547 0.46444 D36 2.49274 -0.00144 0.00000 -0.10365 -0.10513 2.38761 D37 -1.56854 0.02289 0.00000 -0.00745 -0.00787 -1.57641 D38 -1.59389 0.02015 0.00000 -0.01267 -0.01316 -1.60705 D39 0.36893 -0.00148 0.00000 -0.05287 -0.05282 0.31612 D40 2.59084 0.02285 0.00000 0.04334 0.04444 2.63528 D41 2.48566 -0.00299 0.00000 -0.12014 -0.12223 2.36344 D42 -1.83470 -0.02462 0.00000 -0.16034 -0.16189 -1.99659 D43 0.38721 -0.00028 0.00000 -0.06414 -0.06463 0.32258 Item Value Threshold Converged? Maximum Force 0.060334 0.000450 NO RMS Force 0.015202 0.000300 NO Maximum Displacement 0.241248 0.001800 NO RMS Displacement 0.074632 0.001200 NO Predicted change in Energy=-3.841608D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.230485 0.405216 -0.131192 2 6 0 1.568201 0.618014 -0.066023 3 6 0 0.025519 2.856074 -0.049587 4 6 0 -0.551829 1.584038 -0.086654 5 1 0 -0.221582 -0.580274 -0.190861 6 1 0 -1.635018 1.481948 -0.041447 7 1 0 -0.719991 3.630332 0.132816 8 1 0 2.242875 -0.231496 -0.122705 9 6 0 1.425347 2.862064 1.804684 10 1 0 2.272029 3.510497 1.585891 11 1 0 0.751438 3.326419 2.519075 12 6 0 1.759862 1.554248 2.020647 13 1 0 2.784608 1.288702 2.258196 14 1 0 1.063045 1.056375 2.695165 15 1 0 1.889834 1.429438 -0.716640 16 1 0 0.709049 3.129787 -0.846020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.356102 0.000000 3 C 2.460767 2.718281 0.000000 4 C 1.415493 2.329841 1.397419 0.000000 5 H 1.085872 2.157499 3.448116 2.191842 0.000000 6 H 2.155808 3.317770 2.155381 1.088927 2.504573 7 H 3.372607 3.788064 1.090198 2.064889 4.252339 8 H 2.110732 1.086308 3.801987 3.332842 2.489948 9 C 3.348344 2.925015 2.323333 3.019890 4.306306 10 H 4.093781 3.404505 2.854797 3.805631 5.109732 11 H 3.978534 3.832139 2.710388 3.394734 4.853120 12 C 2.879180 2.295094 2.998093 3.128182 3.656922 13 H 3.607390 2.707668 3.923657 4.088687 4.304432 14 H 3.017525 2.841039 3.442243 3.259565 3.557814 15 H 2.035982 1.088651 2.440476 2.526362 2.962005 16 H 2.857147 2.766865 1.084637 2.134430 3.880704 6 7 8 9 10 6 H 0.000000 7 H 2.341622 0.000000 8 H 4.240348 4.874176 0.000000 9 C 3.831286 2.826280 3.735411 0.000000 10 H 4.693427 3.328360 4.113717 1.088672 0.000000 11 H 3.956452 2.819876 4.675697 1.086339 1.793575 12 C 3.972741 3.744824 2.831279 1.367085 2.068390 13 H 4.985859 4.720454 2.876312 2.128081 2.377205 14 H 3.866484 4.045999 3.315268 2.045661 2.952091 15 H 3.589321 3.518054 1.798917 2.936876 3.127064 16 H 2.976132 1.803003 3.764842 2.758802 2.915826 11 12 13 14 15 11 H 0.000000 12 C 2.099033 0.000000 13 H 2.890351 1.084918 0.000000 14 H 2.298087 1.090141 1.791283 0.000000 15 H 3.919737 2.743212 3.109675 3.530322 0.000000 16 H 3.371101 3.435740 4.163375 4.118779 2.074169 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.376048 -0.713281 -0.285812 2 6 0 0.506253 -1.265363 0.596046 3 6 0 0.398977 1.442725 0.386753 4 6 0 1.277026 0.694003 -0.401426 5 1 0 2.081301 -1.288412 -0.878232 6 1 0 1.880960 1.192394 -1.158151 7 1 0 0.350186 2.481059 0.058100 8 1 0 0.534603 -2.337780 0.766880 9 6 0 -1.711551 0.548571 0.007230 10 1 0 -2.290039 0.648751 0.924029 11 1 0 -2.053956 1.248499 -0.749733 12 6 0 -1.501212 -0.743596 -0.386451 13 1 0 -2.123001 -1.539354 0.010028 14 1 0 -1.397684 -0.833496 -1.467935 15 1 0 0.459257 -0.711464 1.532074 16 1 0 0.485126 1.361456 1.464905 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5855679 3.2421501 2.2676019 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 139.9600570902 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999506 0.001330 0.004571 0.031073 Ang= 3.60 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(RAM1) = 0.174068490060 A.U. after 13 cycles NFock= 12 Conv=0.92D-08 -V/T= 1.0082 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 -0.024905894 0.023283514 0.002987662 2 6 0.022226309 -0.021078982 -0.015085398 3 6 -0.034451002 -0.022134895 -0.007846290 4 6 0.011680969 0.004812308 -0.000377857 5 1 -0.005363813 -0.006616648 0.008360784 6 1 -0.008177128 -0.000572370 0.009369826 7 1 0.000918582 0.014378131 0.010562263 8 1 0.010383308 -0.007067483 0.012822713 9 6 0.014735979 -0.000028131 0.002955517 10 1 0.000545932 0.012600289 -0.019782933 11 1 -0.024543174 0.006080834 -0.010747091 12 6 -0.007971611 0.005763278 0.011478432 13 1 0.012569311 -0.011784794 -0.020782578 14 1 -0.010391367 -0.021193498 -0.006067921 15 1 0.017760681 0.020826798 0.012659116 16 1 0.024982917 0.002731648 0.009493754 ------------------------------------------------------------------- Cartesian Forces: Max 0.034451002 RMS 0.014352528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034266855 RMS 0.010496048 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.13038 -0.00112 0.00168 0.00673 0.01122 Eigenvalues --- 0.01559 0.01573 0.01953 0.02195 0.02404 Eigenvalues --- 0.02718 0.02906 0.03357 0.03578 0.03915 Eigenvalues --- 0.04373 0.04405 0.05112 0.05275 0.05621 Eigenvalues --- 0.06414 0.06666 0.07297 0.09896 0.10534 Eigenvalues --- 0.11225 0.16800 0.18491 0.37031 0.38776 Eigenvalues --- 0.38952 0.39088 0.39151 0.40430 0.41213 Eigenvalues --- 0.41636 0.42239 0.42523 0.43750 0.56963 Eigenvalues --- 0.72943 0.81482 Eigenvectors required to have negative eigenvalues: R9 R5 R7 R14 D42 1 0.63605 0.61854 -0.16758 -0.13941 -0.13841 R2 D25 D24 R1 D6 1 0.13503 -0.12057 -0.11332 -0.11254 0.08765 RFO step: Lambda0=1.117800112D-03 Lambda=-5.83523808D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.362 Iteration 1 RMS(Cart)= 0.06279270 RMS(Int)= 0.00171435 Iteration 2 RMS(Cart)= 0.00166406 RMS(Int)= 0.00097471 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00097471 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00097471 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56266 0.03427 0.00000 0.00328 0.00454 2.56721 R2 2.67489 0.00188 0.00000 0.00562 0.00621 2.68111 R3 2.05200 0.00778 0.00000 0.00769 0.00769 2.05970 R4 2.05282 0.01131 0.00000 0.00395 0.00395 2.05677 R5 4.33710 -0.02356 0.00000 0.13370 0.13396 4.47106 R6 2.05725 0.01320 0.00000 0.00555 0.00555 2.06280 R7 2.64074 -0.01087 0.00000 -0.01464 -0.01526 2.62548 R8 2.06018 0.01135 0.00000 0.00761 0.00761 2.06779 R9 4.39046 -0.01831 0.00000 -0.19602 -0.19689 4.19358 R10 2.04967 0.00946 0.00000 0.00630 0.00630 2.05597 R11 2.05777 0.00858 0.00000 0.00726 0.00726 2.06503 R12 2.05729 0.01191 0.00000 0.00683 0.00683 2.06412 R13 2.05288 0.01076 0.00000 0.00770 0.00770 2.06058 R14 2.58342 0.02226 0.00000 -0.00359 -0.00388 2.57954 R15 2.05020 0.01021 0.00000 0.00416 0.00416 2.05436 R16 2.06007 0.01257 0.00000 0.00677 0.00677 2.06683 A1 1.99653 0.01198 0.00000 0.02776 0.02946 2.02600 A2 2.16003 -0.00401 0.00000 -0.00896 -0.00986 2.15017 A3 2.12639 -0.00801 0.00000 -0.01908 -0.01996 2.10643 A4 2.07994 0.01318 0.00000 0.03014 0.02780 2.10774 A5 1.76204 -0.01878 0.00000 -0.08284 -0.08227 1.67977 A6 1.96024 0.01139 0.00000 0.03111 0.02803 1.98827 A7 1.89081 -0.00314 0.00000 0.00388 0.00414 1.89495 A8 1.94787 0.00021 0.00000 0.02526 0.02385 1.97172 A9 1.78712 -0.01005 0.00000 -0.03296 -0.03216 1.75496 A10 1.94807 0.00815 0.00000 0.02430 0.02409 1.97216 A11 1.84673 -0.00476 0.00000 -0.00942 -0.00983 1.83690 A12 2.06077 0.01023 0.00000 0.03026 0.02913 2.08990 A13 1.85110 -0.00804 0.00000 -0.03537 -0.03497 1.81614 A14 1.95474 0.00255 0.00000 0.01147 0.00945 1.96418 A15 1.77797 -0.01349 0.00000 -0.03869 -0.03839 1.73958 A16 2.13007 0.00024 0.00000 0.00492 0.00464 2.13470 A17 2.06348 0.00048 0.00000 -0.00399 -0.00389 2.05960 A18 2.08888 -0.00079 0.00000 -0.00134 -0.00121 2.08767 A19 1.88570 -0.00616 0.00000 -0.06307 -0.06398 1.82172 A20 1.72357 -0.01925 0.00000 -0.05320 -0.05254 1.67103 A21 1.84527 0.00277 0.00000 0.03733 0.03667 1.88194 A22 1.93909 0.00251 0.00000 0.01242 0.00898 1.94806 A23 1.99461 0.00651 0.00000 0.02927 0.03025 2.02487 A24 2.04522 0.00811 0.00000 0.01640 0.01632 2.06155 A25 1.79895 0.00031 0.00000 -0.00254 -0.00191 1.79705 A26 1.74986 -0.01746 0.00000 -0.05182 -0.05089 1.69897 A27 1.89956 -0.00497 0.00000 -0.04145 -0.04225 1.85731 A28 2.09423 0.01097 0.00000 0.02936 0.02793 2.12216 A29 1.95869 0.00377 0.00000 0.02280 0.02218 1.98087 A30 1.93530 0.00248 0.00000 0.02109 0.01837 1.95367 D1 -3.11123 -0.01069 0.00000 -0.05535 -0.05606 3.11590 D2 1.10614 0.00026 0.00000 -0.01474 -0.01441 1.09172 D3 -0.78594 0.01710 0.00000 0.05319 0.05413 -0.73181 D4 0.05277 -0.00836 0.00000 -0.04114 -0.04182 0.01095 D5 -2.01304 0.00260 0.00000 -0.00053 -0.00018 -2.01322 D6 2.37807 0.01944 0.00000 0.06740 0.06837 2.44643 D7 0.05551 0.00056 0.00000 -0.03248 -0.03211 0.02341 D8 -3.04423 0.00262 0.00000 -0.02103 -0.02082 -3.06505 D9 -3.10801 -0.00167 0.00000 -0.04626 -0.04584 3.12933 D10 0.07543 0.00039 0.00000 -0.03481 -0.03455 0.04088 D11 -1.42193 0.00589 0.00000 0.05093 0.04995 -1.37197 D12 2.69182 0.00083 0.00000 0.04073 0.04007 2.73189 D13 0.66038 0.00811 0.00000 0.05689 0.05549 0.71587 D14 2.66287 0.00246 0.00000 0.05973 0.05932 2.72219 D15 0.49343 -0.00259 0.00000 0.04953 0.04943 0.54286 D16 -1.53801 0.00469 0.00000 0.06569 0.06485 -1.47316 D17 0.60280 0.00851 0.00000 0.04561 0.04635 0.64916 D18 -1.56664 0.00346 0.00000 0.03541 0.03647 -1.53017 D19 2.68511 0.01074 0.00000 0.05157 0.05189 2.73700 D20 -2.99178 0.00806 0.00000 -0.00863 -0.00816 -2.99994 D21 0.10737 0.00600 0.00000 -0.02030 -0.01968 0.08769 D22 -0.98590 -0.00012 0.00000 -0.04382 -0.04352 -1.02942 D23 2.11324 -0.00218 0.00000 -0.05549 -0.05504 2.05821 D24 0.98912 -0.01489 0.00000 -0.08271 -0.08347 0.90564 D25 -2.19492 -0.01695 0.00000 -0.09438 -0.09499 -2.28991 D26 2.57885 0.00539 0.00000 0.06476 0.06297 2.64182 D27 -1.68544 -0.00224 0.00000 0.03462 0.03511 -1.65032 D28 0.43636 -0.00054 0.00000 0.04321 0.04259 0.47895 D29 -1.63296 0.00857 0.00000 0.07108 0.06952 -1.56344 D30 0.38595 0.00094 0.00000 0.04094 0.04166 0.42761 D31 2.50775 0.00264 0.00000 0.04953 0.04914 2.55688 D32 0.41450 0.00247 0.00000 0.05345 0.05237 0.46687 D33 2.43340 -0.00517 0.00000 0.02331 0.02451 2.45792 D34 -1.72798 -0.00346 0.00000 0.03189 0.03199 -1.69599 D35 0.46444 0.01288 0.00000 -0.01911 -0.02054 0.44390 D36 2.38761 -0.00356 0.00000 -0.07178 -0.07288 2.31472 D37 -1.57641 0.01679 0.00000 0.02048 0.02016 -1.55626 D38 -1.60705 0.01494 0.00000 0.01723 0.01653 -1.59052 D39 0.31612 -0.00150 0.00000 -0.03544 -0.03581 0.28030 D40 2.63528 0.01885 0.00000 0.05682 0.05723 2.69251 D41 2.36344 -0.00499 0.00000 -0.05240 -0.05344 2.30999 D42 -1.99659 -0.02143 0.00000 -0.10508 -0.10578 -2.10237 D43 0.32258 -0.00108 0.00000 -0.01281 -0.01275 0.30983 Item Value Threshold Converged? Maximum Force 0.034267 0.000450 NO RMS Force 0.010496 0.000300 NO Maximum Displacement 0.230931 0.001800 NO RMS Displacement 0.063033 0.001200 NO Predicted change in Energy=-2.085143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.243845 0.412881 -0.117686 2 6 0 1.592992 0.571889 -0.125342 3 6 0 0.060457 2.863624 -0.014759 4 6 0 -0.524177 1.603671 -0.046262 5 1 0 -0.242130 -0.562652 -0.129523 6 1 0 -1.609835 1.509920 0.035570 7 1 0 -0.659226 3.664031 0.182055 8 1 0 2.255166 -0.291414 -0.154307 9 6 0 1.364086 2.857329 1.781102 10 1 0 2.165486 3.558209 1.536951 11 1 0 0.629235 3.304898 2.450935 12 6 0 1.746824 1.568127 2.015155 13 1 0 2.783614 1.309184 2.214756 14 1 0 1.056706 1.018985 2.661997 15 1 0 1.938094 1.394773 -0.754092 16 1 0 0.792735 3.137925 -0.771202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.358506 0.000000 3 C 2.459749 2.759156 0.000000 4 C 1.418781 2.356529 1.389342 0.000000 5 H 1.089944 2.157516 3.441526 2.186193 0.000000 6 H 2.159424 3.341242 2.150564 1.092767 2.488660 7 H 3.387530 3.837749 1.094226 2.077366 4.258627 8 H 2.131381 1.088396 3.845840 3.365675 2.512105 9 C 3.291756 2.984990 2.219144 2.911435 4.233992 10 H 4.040249 3.465411 2.705808 3.682536 5.055220 11 H 3.887171 3.877547 2.568633 3.234274 4.730326 12 C 2.853515 2.365984 2.939846 3.067270 3.618812 13 H 3.562874 2.727131 3.847415 4.017512 4.260814 14 H 2.958841 2.873457 3.400033 3.189939 3.461377 15 H 2.059030 1.091586 2.495928 2.570494 2.995827 16 H 2.855561 2.764432 1.087971 2.147960 3.895763 6 7 8 9 10 6 H 0.000000 7 H 2.359091 0.000000 8 H 4.268383 4.924669 0.000000 9 C 3.702242 2.702131 3.801896 0.000000 10 H 4.550020 3.134635 4.205709 1.092285 0.000000 11 H 3.750916 2.633805 4.729101 1.090413 1.805437 12 C 3.897346 3.679965 2.902218 1.365031 2.089111 13 H 4.908314 4.640078 2.907512 2.144731 2.428913 14 H 3.774861 4.011334 3.329417 2.061544 2.990448 15 H 3.636568 3.573790 1.817555 2.982576 3.159278 16 H 3.012247 1.814850 3.778840 2.630482 2.718208 11 12 13 14 15 11 H 0.000000 12 C 2.110754 0.000000 13 H 2.946185 1.087118 0.000000 14 H 2.335096 1.093720 1.807333 0.000000 15 H 3.953971 2.781252 3.088088 3.547918 0.000000 16 H 3.230601 3.337415 4.027883 4.043073 2.085837 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.425409 -0.551909 -0.310148 2 6 0 0.704235 -1.254252 0.602081 3 6 0 0.195619 1.451154 0.414918 4 6 0 1.137585 0.834516 -0.399163 5 1 0 2.161694 -1.010698 -0.969977 6 1 0 1.646348 1.415604 -1.172233 7 1 0 -0.007035 2.486781 0.125541 8 1 0 0.846107 -2.327199 0.717248 9 6 0 -1.711816 0.393785 0.004721 10 1 0 -2.276346 0.481818 0.935657 11 1 0 -2.066976 1.097689 -0.748525 12 6 0 -1.408403 -0.876057 -0.393716 13 1 0 -1.916366 -1.741070 0.025274 14 1 0 -1.262636 -0.971157 -1.473500 15 1 0 0.571759 -0.737406 1.554384 16 1 0 0.247674 1.322215 1.493967 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5026776 3.3431536 2.3143168 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 140.2687441172 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998386 -0.009885 -0.003206 -0.055828 Ang= -6.51 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(RAM1) = 0.154176878333 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0072 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 -0.015129595 0.020313736 0.002228184 2 6 0.008925155 -0.016205587 -0.014504560 3 6 -0.031518326 -0.014879208 -0.010762561 4 6 0.009531960 0.000700387 -0.002369146 5 1 -0.003527594 -0.004491090 0.008002576 6 1 -0.005227337 -0.000710840 0.008477506 7 1 0.001906316 0.010700080 0.007969601 8 1 0.006932617 -0.004889101 0.010399678 9 6 0.016386819 0.002688995 0.007379554 10 1 -0.000594465 0.008325815 -0.015906142 11 1 -0.019446184 0.002694640 -0.010168058 12 6 -0.006189356 0.005180986 0.012837536 13 1 0.009076441 -0.008737806 -0.019406764 14 1 -0.006535340 -0.017357929 -0.006967848 15 1 0.015352890 0.015920151 0.013147973 16 1 0.020056001 0.000746770 0.009642471 ------------------------------------------------------------------- Cartesian Forces: Max 0.031518326 RMS 0.011763516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021770147 RMS 0.007955419 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.13035 -0.00027 0.00663 0.00994 0.01148 Eigenvalues --- 0.01566 0.01595 0.01942 0.02194 0.02388 Eigenvalues --- 0.02716 0.02951 0.03353 0.03563 0.03970 Eigenvalues --- 0.04307 0.04358 0.05082 0.05326 0.05744 Eigenvalues --- 0.06383 0.06635 0.07173 0.09802 0.10521 Eigenvalues --- 0.11220 0.16559 0.18406 0.37015 0.38775 Eigenvalues --- 0.38952 0.39087 0.39149 0.40420 0.41209 Eigenvalues --- 0.41633 0.42237 0.42524 0.43765 0.56844 Eigenvalues --- 0.72861 0.81309 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 R14 1 0.62795 0.62314 -0.16608 -0.14369 -0.14109 R2 D25 D24 R1 D6 1 0.13657 -0.12485 -0.11806 -0.11257 0.09181 RFO step: Lambda0=3.126506705D-04 Lambda=-4.42794458D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.544 Iteration 1 RMS(Cart)= 0.07758811 RMS(Int)= 0.00340214 Iteration 2 RMS(Cart)= 0.00315952 RMS(Int)= 0.00171497 Iteration 3 RMS(Cart)= 0.00000333 RMS(Int)= 0.00171497 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00171497 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56721 0.02177 0.00000 0.00798 0.00915 2.57635 R2 2.68111 -0.00107 0.00000 -0.00166 -0.00084 2.68027 R3 2.05970 0.00551 0.00000 0.00931 0.00931 2.06901 R4 2.05677 0.00782 0.00000 0.00734 0.00734 2.06411 R5 4.47106 -0.01980 0.00000 -0.15699 -0.15771 4.31336 R6 2.06280 0.00928 0.00000 0.00755 0.00755 2.07035 R7 2.62548 -0.00768 0.00000 -0.01621 -0.01655 2.60893 R8 2.06779 0.00801 0.00000 0.00583 0.00583 2.07362 R9 4.19358 -0.01089 0.00000 0.03739 0.03737 4.23095 R10 2.05597 0.00698 0.00000 0.00729 0.00729 2.06326 R11 2.06503 0.00589 0.00000 0.00874 0.00874 2.07377 R12 2.06412 0.00846 0.00000 0.00673 0.00673 2.07084 R13 2.06058 0.00797 0.00000 0.00757 0.00757 2.06816 R14 2.57954 0.01566 0.00000 -0.00123 -0.00167 2.57787 R15 2.05436 0.00717 0.00000 0.00785 0.00785 2.06221 R16 2.06683 0.00872 0.00000 0.00615 0.00615 2.07298 A1 2.02600 0.00935 0.00000 0.03495 0.03527 2.06127 A2 2.15017 -0.00339 0.00000 -0.01748 -0.01772 2.13245 A3 2.10643 -0.00601 0.00000 -0.01814 -0.01842 2.08801 A4 2.10774 0.00813 0.00000 0.01589 0.01465 2.12240 A5 1.67977 -0.01186 0.00000 0.01009 0.00955 1.68932 A6 1.98827 0.00814 0.00000 0.05097 0.04972 2.03799 A7 1.89495 -0.00346 0.00000 -0.04119 -0.04050 1.85445 A8 1.97172 0.00018 0.00000 0.01830 0.01257 1.98429 A9 1.75496 -0.00887 0.00000 -0.09639 -0.09636 1.65860 A10 1.97216 0.00658 0.00000 0.04474 0.04375 2.01591 A11 1.83690 -0.00343 0.00000 -0.04299 -0.04322 1.79368 A12 2.08990 0.00695 0.00000 0.02982 0.02407 2.11397 A13 1.81614 -0.00592 0.00000 -0.01081 -0.00977 1.80636 A14 1.96418 0.00146 0.00000 0.02480 0.02149 1.98567 A15 1.73958 -0.01144 0.00000 -0.08131 -0.08070 1.65889 A16 2.13470 -0.00062 0.00000 -0.00068 -0.00195 2.13275 A17 2.05960 0.00047 0.00000 -0.00218 -0.00161 2.05798 A18 2.08767 0.00007 0.00000 0.00193 0.00246 2.09013 A19 1.82172 -0.00503 0.00000 -0.07461 -0.07459 1.74713 A20 1.67103 -0.01415 0.00000 -0.05960 -0.05771 1.61332 A21 1.88194 0.00073 0.00000 0.01316 0.01177 1.89371 A22 1.94806 0.00115 0.00000 0.02445 0.01945 1.96751 A23 2.02487 0.00530 0.00000 0.03443 0.03427 2.05914 A24 2.06155 0.00616 0.00000 0.02452 0.02279 2.08434 A25 1.79705 0.00127 0.00000 0.04340 0.04198 1.83903 A26 1.69897 -0.01406 0.00000 -0.07358 -0.07217 1.62680 A27 1.85731 -0.00555 0.00000 -0.09866 -0.09931 1.75800 A28 2.12216 0.00760 0.00000 0.01735 0.01702 2.13918 A29 1.98087 0.00339 0.00000 0.04386 0.04434 2.02521 A30 1.95367 0.00151 0.00000 0.02230 0.01472 1.96839 D1 3.11590 -0.00831 0.00000 -0.03287 -0.03405 3.08184 D2 1.09172 0.00110 0.00000 0.00421 0.00323 1.09495 D3 -0.73181 0.01493 0.00000 0.09541 0.09632 -0.63550 D4 0.01095 -0.00636 0.00000 -0.01155 -0.01251 -0.00156 D5 -2.01322 0.00306 0.00000 0.02554 0.02478 -1.98845 D6 2.44643 0.01688 0.00000 0.11674 0.11786 2.56429 D7 0.02341 0.00088 0.00000 0.00669 0.00661 0.03002 D8 -3.06505 0.00273 0.00000 0.02689 0.02680 -3.03825 D9 3.12933 -0.00097 0.00000 -0.01409 -0.01439 3.11495 D10 0.04088 0.00088 0.00000 0.00612 0.00580 0.04668 D11 -1.37197 0.00369 0.00000 0.09486 0.09499 -1.27698 D12 2.73189 0.00033 0.00000 0.08969 0.09150 2.82339 D13 0.71587 0.00572 0.00000 0.12210 0.11939 0.83526 D14 2.72219 0.00170 0.00000 0.08751 0.08904 2.81122 D15 0.54286 -0.00166 0.00000 0.08234 0.08556 0.62841 D16 -1.47316 0.00373 0.00000 0.11475 0.11344 -1.35972 D17 0.64916 0.00719 0.00000 0.13005 0.12919 0.77835 D18 -1.53017 0.00383 0.00000 0.12488 0.12570 -1.40446 D19 2.73700 0.00922 0.00000 0.15729 0.15359 2.89059 D20 -2.99994 0.00658 0.00000 0.02278 0.02381 -2.97613 D21 0.08769 0.00471 0.00000 0.00214 0.00313 0.09082 D22 -1.02942 0.00071 0.00000 0.00647 0.00662 -1.02281 D23 2.05821 -0.00116 0.00000 -0.01418 -0.01406 2.04415 D24 0.90564 -0.01262 0.00000 -0.11150 -0.11301 0.79263 D25 -2.28991 -0.01449 0.00000 -0.13214 -0.13368 -2.42360 D26 2.64182 0.00277 0.00000 0.08870 0.08774 2.72955 D27 -1.65032 -0.00175 0.00000 0.07836 0.07945 -1.57087 D28 0.47895 -0.00102 0.00000 0.08314 0.08282 0.56177 D29 -1.56344 0.00600 0.00000 0.11535 0.11395 -1.44948 D30 0.42761 0.00147 0.00000 0.10500 0.10567 0.53328 D31 2.55688 0.00221 0.00000 0.10978 0.10904 2.66592 D32 0.46687 0.00155 0.00000 0.10911 0.10707 0.57394 D33 2.45792 -0.00297 0.00000 0.09877 0.09879 2.55671 D34 -1.69599 -0.00223 0.00000 0.10354 0.10216 -1.59383 D35 0.44390 0.00887 0.00000 -0.07119 -0.07319 0.37071 D36 2.31472 -0.00453 0.00000 -0.12470 -0.12629 2.18844 D37 -1.55626 0.01314 0.00000 0.00011 -0.00043 -1.55668 D38 -1.59052 0.01153 0.00000 -0.00682 -0.00721 -1.59772 D39 0.28030 -0.00187 0.00000 -0.06032 -0.06030 0.22000 D40 2.69251 0.01580 0.00000 0.06449 0.06556 2.75807 D41 2.30999 -0.00511 0.00000 -0.12415 -0.12591 2.18408 D42 -2.10237 -0.01851 0.00000 -0.17766 -0.17900 -2.28138 D43 0.30983 -0.00084 0.00000 -0.05285 -0.05314 0.25669 Item Value Threshold Converged? Maximum Force 0.021770 0.000450 NO RMS Force 0.007955 0.000300 NO Maximum Displacement 0.303203 0.001800 NO RMS Displacement 0.077592 0.001200 NO Predicted change in Energy=-2.498662D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.234385 0.445451 -0.083179 2 6 0 1.592845 0.560776 -0.082371 3 6 0 0.042522 2.888044 -0.046138 4 6 0 -0.537127 1.635040 -0.046767 5 1 0 -0.268300 -0.526846 -0.056869 6 1 0 -1.625742 1.538495 0.052544 7 1 0 -0.640893 3.724668 0.146481 8 1 0 2.241841 -0.317324 -0.053822 9 6 0 1.332766 2.835527 1.782874 10 1 0 2.068478 3.604400 1.521273 11 1 0 0.528330 3.218761 2.418305 12 6 0 1.777787 1.558537 1.962185 13 1 0 2.837116 1.313151 2.054308 14 1 0 1.136386 0.905543 2.566799 15 1 0 2.016826 1.403618 -0.639291 16 1 0 0.856652 3.133541 -0.730985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.363347 0.000000 3 C 2.450397 2.796603 0.000000 4 C 1.418336 2.385810 1.380585 0.000000 5 H 1.094872 2.155790 3.429023 2.178559 0.000000 6 H 2.161767 3.366517 2.148051 1.097391 2.473915 7 H 3.401781 3.879712 1.097314 2.101109 4.272651 8 H 2.147689 1.092278 3.887345 3.396239 2.518872 9 C 3.225067 2.953180 2.238922 2.878412 4.153747 10 H 3.989627 3.472974 2.659782 3.623025 5.001825 11 H 3.746341 3.801506 2.533547 3.117684 4.559679 12 C 2.793665 2.282529 2.968518 3.066035 3.551320 13 H 3.477925 2.584506 3.834308 3.987937 4.181657 14 H 2.836842 2.710225 3.457497 3.188030 3.302803 15 H 2.098676 1.095583 2.540321 2.631979 3.047573 16 H 2.834201 2.753506 1.091830 2.157841 3.888236 6 7 8 9 10 6 H 0.000000 7 H 2.399605 0.000000 8 H 4.291105 4.968700 0.000000 9 C 3.664574 2.713611 3.760364 0.000000 10 H 4.480222 3.040593 4.229764 1.095844 0.000000 11 H 3.613882 2.604651 4.642352 1.094421 1.823578 12 C 3.902710 3.720070 2.792577 1.364148 2.112927 13 H 4.896421 4.642388 2.730753 2.157400 2.474824 14 H 3.788331 4.118753 3.095980 2.092353 3.040683 15 H 3.710139 3.614994 1.831679 2.895718 3.084501 16 H 3.052928 1.833581 3.779652 2.575846 2.600557 11 12 13 14 15 11 H 0.000000 12 C 2.127329 0.000000 13 H 3.015681 1.091273 0.000000 14 H 2.396406 1.096976 1.822436 0.000000 15 H 3.854770 2.617025 2.817185 3.361884 0.000000 16 H 3.167504 3.253043 3.872197 3.989687 2.084957 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.357827 -0.622184 -0.296490 2 6 0 0.583790 -1.313860 0.587346 3 6 0 0.300236 1.464094 0.433846 4 6 0 1.189089 0.783920 -0.374435 5 1 0 2.056560 -1.122039 -0.975210 6 1 0 1.740324 1.325065 -1.153901 7 1 0 0.137637 2.518008 0.175152 8 1 0 0.626863 -2.403154 0.655564 9 6 0 -1.657638 0.496764 -0.059886 10 1 0 -2.218484 0.720187 0.854667 11 1 0 -1.860149 1.209893 -0.864991 12 6 0 -1.428466 -0.812612 -0.366340 13 1 0 -1.941476 -1.632623 0.138911 14 1 0 -1.214858 -1.030249 -1.420077 15 1 0 0.363496 -0.821433 1.540912 16 1 0 0.241057 1.259611 1.504723 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4192028 3.4828434 2.3400116 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 140.6490254249 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999467 0.000854 0.008592 0.031498 Ang= 3.74 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(RAM1) = 0.130239952984 A.U. after 14 cycles NFock= 13 Conv=0.34D-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 -0.005661656 0.012730701 -0.001146569 2 6 0.002243099 -0.010902819 -0.014172179 3 6 -0.024904900 -0.010400006 -0.011424525 4 6 0.007597882 0.002171166 -0.002129643 5 1 -0.001865543 -0.002005958 0.006354343 6 1 -0.002174983 -0.000454590 0.006862161 7 1 0.002687076 0.006146396 0.004941841 8 1 0.002702585 -0.002791266 0.007411028 9 6 0.014706769 0.002248147 0.010866053 10 1 -0.002141482 0.004255332 -0.011337042 11 1 -0.013047578 -0.000056652 -0.009563539 12 6 -0.004492398 0.004671531 0.014020362 13 1 0.004644688 -0.004057950 -0.015609277 14 1 -0.003306209 -0.010398413 -0.006235351 15 1 0.009476402 0.008978700 0.011165206 16 1 0.013536249 -0.000134319 0.009997130 ------------------------------------------------------------------- Cartesian Forces: Max 0.024904900 RMS 0.008772906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013892071 RMS 0.005020509 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.12935 0.00201 0.00662 0.01079 0.01224 Eigenvalues --- 0.01565 0.01607 0.01968 0.02177 0.02365 Eigenvalues --- 0.02717 0.02940 0.03346 0.03550 0.03933 Eigenvalues --- 0.04267 0.04342 0.05006 0.05279 0.05618 Eigenvalues --- 0.06335 0.06604 0.07091 0.09631 0.10501 Eigenvalues --- 0.11205 0.16243 0.18353 0.36985 0.38776 Eigenvalues --- 0.38952 0.39087 0.39148 0.40398 0.41207 Eigenvalues --- 0.41629 0.42235 0.42524 0.43750 0.56535 Eigenvalues --- 0.72695 0.81141 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 R14 1 0.63150 0.61279 -0.16162 -0.15479 -0.14316 R2 D25 D24 R1 D6 1 0.13703 -0.13242 -0.12497 -0.11447 0.09997 RFO step: Lambda0=1.142370729D-05 Lambda=-2.55294692D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.06742047 RMS(Int)= 0.00265587 Iteration 2 RMS(Cart)= 0.00205423 RMS(Int)= 0.00153302 Iteration 3 RMS(Cart)= 0.00000265 RMS(Int)= 0.00153302 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00153302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57635 0.00916 0.00000 0.00741 0.00772 2.58407 R2 2.68027 -0.00099 0.00000 -0.00845 -0.00825 2.67202 R3 2.06901 0.00279 0.00000 0.00727 0.00727 2.07628 R4 2.06411 0.00404 0.00000 0.00451 0.00451 2.06862 R5 4.31336 -0.01067 0.00000 -0.15256 -0.15282 4.16053 R6 2.07035 0.00490 0.00000 0.00496 0.00496 2.07532 R7 2.60893 -0.00728 0.00000 -0.02010 -0.02022 2.58871 R8 2.07362 0.00388 0.00000 0.00197 0.00197 2.07559 R9 4.23095 -0.00599 0.00000 -0.07291 -0.07285 4.15810 R10 2.06326 0.00379 0.00000 0.00600 0.00600 2.06926 R11 2.07377 0.00282 0.00000 0.00645 0.00645 2.08022 R12 2.07084 0.00425 0.00000 0.00277 0.00277 2.07361 R13 2.06816 0.00402 0.00000 0.00408 0.00408 2.07224 R14 2.57787 0.00679 0.00000 0.00163 0.00154 2.57941 R15 2.06221 0.00410 0.00000 0.00570 0.00570 2.06791 R16 2.07298 0.00469 0.00000 0.00346 0.00346 2.07644 A1 2.06127 0.00563 0.00000 0.02896 0.02861 2.08988 A2 2.13245 -0.00217 0.00000 -0.01687 -0.01696 2.11549 A3 2.08801 -0.00355 0.00000 -0.01395 -0.01408 2.07393 A4 2.12240 0.00404 0.00000 0.01085 0.00933 2.13173 A5 1.68932 -0.00645 0.00000 0.00036 0.00070 1.69002 A6 2.03799 0.00441 0.00000 0.03824 0.03590 2.07388 A7 1.85445 -0.00242 0.00000 -0.03249 -0.03215 1.82229 A8 1.98429 -0.00005 0.00000 0.01891 0.01439 1.99868 A9 1.65860 -0.00641 0.00000 -0.09430 -0.09396 1.56464 A10 2.01591 0.00447 0.00000 0.04703 0.04532 2.06123 A11 1.79368 -0.00176 0.00000 -0.00541 -0.00502 1.78866 A12 2.11397 0.00361 0.00000 0.02361 0.01865 2.13262 A13 1.80636 -0.00410 0.00000 -0.02378 -0.02351 1.78285 A14 1.98567 0.00049 0.00000 0.01813 0.01244 1.99811 A15 1.65889 -0.00867 0.00000 -0.12124 -0.12103 1.53785 A16 2.13275 -0.00010 0.00000 -0.00020 -0.00102 2.13174 A17 2.05798 0.00000 0.00000 -0.00209 -0.00195 2.05603 A18 2.09013 0.00001 0.00000 -0.00004 0.00005 2.09018 A19 1.74713 -0.00424 0.00000 -0.06771 -0.06727 1.67986 A20 1.61332 -0.00943 0.00000 -0.08455 -0.08376 1.52956 A21 1.89371 0.00050 0.00000 0.01264 0.01289 1.90660 A22 1.96751 0.00037 0.00000 0.02453 0.01834 1.98585 A23 2.05914 0.00365 0.00000 0.03150 0.03004 2.08917 A24 2.08434 0.00354 0.00000 0.02550 0.02322 2.10756 A25 1.83903 0.00093 0.00000 0.01587 0.01591 1.85493 A26 1.62680 -0.00915 0.00000 -0.08690 -0.08632 1.54048 A27 1.75800 -0.00416 0.00000 -0.06050 -0.06025 1.69775 A28 2.13918 0.00411 0.00000 0.01478 0.01294 2.15212 A29 2.02521 0.00211 0.00000 0.03017 0.02885 2.05406 A30 1.96839 0.00061 0.00000 0.02760 0.02198 1.99037 D1 3.08184 -0.00578 0.00000 -0.04956 -0.05011 3.03173 D2 1.09495 0.00028 0.00000 -0.01386 -0.01437 1.08058 D3 -0.63550 0.01010 0.00000 0.08555 0.08640 -0.54909 D4 -0.00156 -0.00398 0.00000 -0.01199 -0.01259 -0.01415 D5 -1.98845 0.00208 0.00000 0.02370 0.02314 -1.96530 D6 2.56429 0.01190 0.00000 0.12311 0.12392 2.68821 D7 0.03002 0.00050 0.00000 0.00230 0.00219 0.03220 D8 -3.03825 0.00204 0.00000 0.03918 0.03902 -2.99923 D9 3.11495 -0.00121 0.00000 -0.03443 -0.03458 3.08037 D10 0.04668 0.00033 0.00000 0.00246 0.00225 0.04893 D11 -1.27698 0.00219 0.00000 0.03139 0.03142 -1.24556 D12 2.82339 0.00098 0.00000 0.04403 0.04485 2.86824 D13 0.83526 0.00307 0.00000 0.04461 0.04303 0.87829 D14 2.81122 0.00147 0.00000 0.03088 0.03200 2.84323 D15 0.62841 0.00026 0.00000 0.04352 0.04543 0.67385 D16 -1.35972 0.00236 0.00000 0.04410 0.04361 -1.31611 D17 0.77835 0.00448 0.00000 0.05340 0.05308 0.83143 D18 -1.40446 0.00327 0.00000 0.06604 0.06651 -1.33795 D19 2.89059 0.00537 0.00000 0.06662 0.06469 2.95528 D20 -2.97613 0.00452 0.00000 0.04495 0.04554 -2.93060 D21 0.09082 0.00295 0.00000 0.00733 0.00792 0.09874 D22 -1.02281 0.00052 0.00000 0.03388 0.03403 -0.98877 D23 2.04415 -0.00105 0.00000 -0.00375 -0.00358 2.04057 D24 0.79263 -0.00995 0.00000 -0.10982 -0.11095 0.68168 D25 -2.42360 -0.01152 0.00000 -0.14744 -0.14857 -2.57217 D26 2.72955 0.00098 0.00000 -0.00624 -0.00695 2.72260 D27 -1.57087 -0.00118 0.00000 -0.00757 -0.00579 -1.57666 D28 0.56177 -0.00118 0.00000 -0.01226 -0.01178 0.55000 D29 -1.44948 0.00353 0.00000 0.03388 0.03147 -1.41801 D30 0.53328 0.00137 0.00000 0.03255 0.03264 0.56592 D31 2.66592 0.00137 0.00000 0.02785 0.02665 2.69257 D32 0.57394 0.00048 0.00000 0.01025 0.00905 0.58300 D33 2.55671 -0.00168 0.00000 0.00892 0.01021 2.56692 D34 -1.59383 -0.00169 0.00000 0.00422 0.00422 -1.58961 D35 0.37071 0.00490 0.00000 0.01085 0.01047 0.38118 D36 2.18844 -0.00419 0.00000 -0.08113 -0.08174 2.10670 D37 -1.55668 0.00835 0.00000 0.05983 0.06006 -1.49663 D38 -1.59772 0.00781 0.00000 0.06966 0.06989 -1.52783 D39 0.22000 -0.00128 0.00000 -0.02232 -0.02231 0.19769 D40 2.75807 0.01127 0.00000 0.11864 0.11948 2.87755 D41 2.18408 -0.00481 0.00000 -0.07376 -0.07458 2.10951 D42 -2.28138 -0.01389 0.00000 -0.16575 -0.16679 -2.44816 D43 0.25669 -0.00135 0.00000 -0.02478 -0.02499 0.23170 Item Value Threshold Converged? Maximum Force 0.013892 0.000450 NO RMS Force 0.005021 0.000300 NO Maximum Displacement 0.251793 0.001800 NO RMS Displacement 0.067482 0.001200 NO Predicted change in Energy=-1.537852D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241482 0.471376 -0.068386 2 6 0 1.605722 0.562356 -0.047334 3 6 0 0.022630 2.897795 -0.031376 4 6 0 -0.540566 1.649076 -0.041276 5 1 0 -0.265034 -0.502234 -0.016286 6 1 0 -1.629308 1.539770 0.078992 7 1 0 -0.625471 3.755859 0.192393 8 1 0 2.247061 -0.320956 0.034750 9 6 0 1.318883 2.820818 1.744977 10 1 0 2.013464 3.605729 1.420081 11 1 0 0.468048 3.196109 2.326120 12 6 0 1.772386 1.544791 1.915914 13 1 0 2.834155 1.280048 1.921065 14 1 0 1.134300 0.846788 2.475389 15 1 0 2.085674 1.432038 -0.515698 16 1 0 0.910444 3.142021 -0.623978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.367433 0.000000 3 C 2.436550 2.821473 0.000000 4 C 1.413970 2.405733 1.369886 0.000000 5 H 1.098722 2.152683 3.412210 2.169027 0.000000 6 H 2.159408 3.381822 2.141334 1.100805 2.457663 7 H 3.406969 3.903095 1.098354 2.121401 4.278413 8 H 2.158883 1.094666 3.913160 3.414333 2.519145 9 C 3.157365 2.897466 2.200369 2.832177 4.080872 10 H 3.896104 3.403187 2.563458 3.533712 4.912236 11 H 3.634441 3.723472 2.417680 3.002529 4.438696 12 C 2.726414 2.201658 2.946897 3.031702 3.474880 13 H 3.366574 2.428729 3.786000 3.921187 4.066304 14 H 2.721921 2.582107 3.424370 3.127690 3.160134 15 H 2.126970 1.098210 2.576657 2.677557 3.084906 16 H 2.808654 2.733240 1.095006 2.161910 3.877065 6 7 8 9 10 6 H 0.000000 7 H 2.435487 0.000000 8 H 4.300058 4.989660 0.000000 9 C 3.620555 2.658069 3.695556 0.000000 10 H 4.397328 2.914402 4.170439 1.097309 0.000000 11 H 3.491697 2.462092 4.559058 1.096581 1.837663 12 C 3.865984 3.689047 2.691673 1.364965 2.133409 13 H 4.835617 4.592054 2.542848 2.168186 2.516607 14 H 3.722966 4.095310 2.925506 2.112904 3.081941 15 H 3.763821 3.640308 1.844458 2.761762 2.911595 16 H 3.084107 1.844531 3.769970 2.425272 2.368513 11 12 13 14 15 11 H 0.000000 12 C 2.143926 0.000000 13 H 3.071453 1.094289 0.000000 14 H 2.446525 1.098806 1.839700 0.000000 15 H 3.715453 2.454302 2.553652 3.192841 0.000000 16 H 2.983575 3.121721 3.693894 3.863196 2.077723 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316758 -0.653379 -0.259981 2 6 0 0.489022 -1.347656 0.578294 3 6 0 0.332293 1.465609 0.431029 4 6 0 1.215304 0.754780 -0.338127 5 1 0 2.001945 -1.173891 -0.943190 6 1 0 1.797277 1.268965 -1.118315 7 1 0 0.161343 2.521269 0.180550 8 1 0 0.463123 -2.441865 0.596407 9 6 0 -1.598351 0.547524 -0.089894 10 1 0 -2.116795 0.826017 0.836251 11 1 0 -1.686713 1.294460 -0.887871 12 6 0 -1.404209 -0.770691 -0.386115 13 1 0 -1.890905 -1.586611 0.156905 14 1 0 -1.119093 -1.025934 -1.416132 15 1 0 0.153709 -0.868448 1.507804 16 1 0 0.131206 1.208915 1.476356 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4053547 3.6695849 2.3979581 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 141.5406493197 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999777 -0.002149 0.012833 0.016654 Ang= -2.42 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(RAM1) = 0.115831681566 A.U. after 13 cycles NFock= 12 Conv=0.45D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000776403 0.004024912 -0.002870634 2 6 -0.001189959 -0.006172092 -0.012413007 3 6 -0.013118308 0.000631463 -0.010660159 4 6 0.000680927 -0.002362106 -0.001210786 5 1 -0.000716378 -0.000540821 0.003932444 6 1 -0.000468947 -0.000507370 0.004261934 7 1 0.001216179 0.002931147 0.001370753 8 1 0.000063671 -0.001761961 0.003644005 9 6 0.010762620 0.002297899 0.011587531 10 1 -0.000813771 0.001597236 -0.005359947 11 1 -0.006685532 -0.001218526 -0.004825995 12 6 -0.002627040 0.003849151 0.013112653 13 1 0.002337006 -0.000479163 -0.008461259 14 1 -0.000674731 -0.005143510 -0.002688056 15 1 0.005323025 0.003300875 0.005476951 16 1 0.006687641 -0.000447135 0.005103571 ------------------------------------------------------------------- Cartesian Forces: Max 0.013118308 RMS 0.005357236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006879708 RMS 0.002259280 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.12599 0.00160 0.00697 0.01101 0.01235 Eigenvalues --- 0.01561 0.01581 0.01981 0.02154 0.02340 Eigenvalues --- 0.02792 0.02931 0.03319 0.03579 0.03902 Eigenvalues --- 0.04225 0.04348 0.04857 0.05330 0.05990 Eigenvalues --- 0.06294 0.06574 0.07061 0.09415 0.10472 Eigenvalues --- 0.11173 0.15959 0.18294 0.37022 0.38775 Eigenvalues --- 0.38951 0.39087 0.39150 0.40379 0.41204 Eigenvalues --- 0.41635 0.42232 0.42522 0.43821 0.56272 Eigenvalues --- 0.72677 0.81008 Eigenvectors required to have negative eigenvalues: R9 R5 D42 R7 D25 1 -0.61682 -0.57888 0.18990 0.16454 0.16367 D24 R14 R2 D6 R1 1 0.14814 0.14562 -0.13836 -0.12418 0.11347 RFO step: Lambda0=7.574975603D-04 Lambda=-6.19091702D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06731192 RMS(Int)= 0.00203658 Iteration 2 RMS(Cart)= 0.00220918 RMS(Int)= 0.00067700 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00067700 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58407 0.00286 0.00000 0.02198 0.02298 2.60706 R2 2.67202 0.00072 0.00000 -0.02650 -0.02626 2.64576 R3 2.07628 0.00100 0.00000 0.00555 0.00555 2.08183 R4 2.06862 0.00173 0.00000 0.00524 0.00524 2.07386 R5 4.16053 0.00163 0.00000 -0.11261 -0.11279 4.04774 R6 2.07532 0.00260 0.00000 0.00768 0.00768 2.08300 R7 2.58871 0.00162 0.00000 0.03633 0.03557 2.62428 R8 2.07559 0.00185 0.00000 0.00170 0.00170 2.07729 R9 4.15810 0.00374 0.00000 -0.11802 -0.11817 4.03993 R10 2.06926 0.00256 0.00000 0.01057 0.01057 2.07983 R11 2.08022 0.00098 0.00000 0.00258 0.00258 2.08280 R12 2.07361 0.00221 0.00000 0.00443 0.00443 2.07804 R13 2.07224 0.00221 0.00000 0.00699 0.00699 2.07923 R14 2.57941 0.00309 0.00000 0.02754 0.02757 2.60698 R15 2.06791 0.00234 0.00000 0.01138 0.01138 2.07928 R16 2.07644 0.00229 0.00000 0.00202 0.00202 2.07846 A1 2.08988 0.00267 0.00000 0.02717 0.02782 2.11770 A2 2.11549 -0.00111 0.00000 -0.02387 -0.02452 2.09097 A3 2.07393 -0.00166 0.00000 -0.00668 -0.00741 2.06652 A4 2.13173 0.00092 0.00000 -0.01037 -0.01169 2.12004 A5 1.69002 -0.00252 0.00000 -0.01308 -0.01402 1.67599 A6 2.07388 0.00212 0.00000 0.02963 0.02947 2.10335 A7 1.82229 -0.00122 0.00000 -0.02553 -0.02503 1.79726 A8 1.99868 -0.00035 0.00000 0.00977 0.00871 2.00738 A9 1.56464 -0.00259 0.00000 -0.02735 -0.02698 1.53766 A10 2.06123 0.00216 0.00000 0.02038 0.02069 2.08192 A11 1.78866 -0.00161 0.00000 -0.02828 -0.02906 1.75960 A12 2.13262 0.00088 0.00000 -0.01536 -0.01692 2.11570 A13 1.78285 -0.00133 0.00000 -0.00089 -0.00028 1.78257 A14 1.99811 -0.00024 0.00000 0.01989 0.01956 2.01768 A15 1.53785 -0.00347 0.00000 -0.02675 -0.02727 1.51059 A16 2.13174 0.00003 0.00000 -0.00089 -0.00187 2.12987 A17 2.05603 -0.00029 0.00000 0.00889 0.00925 2.06528 A18 2.09018 0.00017 0.00000 -0.00994 -0.00953 2.08065 A19 1.67986 -0.00212 0.00000 -0.07052 -0.07101 1.60884 A20 1.52956 -0.00380 0.00000 -0.01356 -0.01213 1.51743 A21 1.90660 0.00003 0.00000 0.01988 0.01905 1.92565 A22 1.98585 0.00026 0.00000 0.03365 0.03221 2.01806 A23 2.08917 0.00147 0.00000 0.00349 0.00360 2.09277 A24 2.10756 0.00091 0.00000 -0.00611 -0.00681 2.10075 A25 1.85493 0.00069 0.00000 0.03097 0.03027 1.88520 A26 1.54048 -0.00375 0.00000 -0.01710 -0.01533 1.52515 A27 1.69775 -0.00241 0.00000 -0.07735 -0.07779 1.61996 A28 2.15212 0.00074 0.00000 -0.03717 -0.03766 2.11445 A29 2.05406 0.00136 0.00000 0.03796 0.03876 2.09282 A30 1.99037 0.00020 0.00000 0.02455 0.02286 2.01323 D1 3.03173 -0.00276 0.00000 -0.05730 -0.05782 2.97391 D2 1.08058 0.00023 0.00000 -0.01221 -0.01308 1.06751 D3 -0.54909 0.00430 0.00000 0.02207 0.02224 -0.52686 D4 -0.01415 -0.00145 0.00000 -0.01545 -0.01576 -0.02991 D5 -1.96530 0.00154 0.00000 0.02964 0.02899 -1.93632 D6 2.68821 0.00561 0.00000 0.06392 0.06430 2.75251 D7 0.03220 0.00025 0.00000 -0.00350 -0.00328 0.02893 D8 -2.99923 0.00116 0.00000 0.01746 0.01796 -2.98127 D9 3.08037 -0.00102 0.00000 -0.04536 -0.04574 3.03462 D10 0.04893 -0.00010 0.00000 -0.02440 -0.02451 0.02443 D11 -1.24556 0.00054 0.00000 0.08350 0.08279 -1.16278 D12 2.86824 0.00090 0.00000 0.12335 0.12319 2.99143 D13 0.87829 0.00123 0.00000 0.10258 0.10133 0.97961 D14 2.84323 0.00096 0.00000 0.10850 0.10834 2.95157 D15 0.67385 0.00132 0.00000 0.14834 0.14874 0.82259 D16 -1.31611 0.00165 0.00000 0.12758 0.12688 -1.18923 D17 0.83143 0.00219 0.00000 0.10896 0.10869 0.94012 D18 -1.33795 0.00254 0.00000 0.14881 0.14909 -1.18886 D19 2.95528 0.00288 0.00000 0.12804 0.12723 3.08251 D20 -2.93060 0.00160 0.00000 -0.00056 -0.00028 -2.93088 D21 0.09874 0.00065 0.00000 -0.02075 -0.02055 0.07820 D22 -0.98877 -0.00011 0.00000 -0.01121 -0.01105 -0.99982 D23 2.04057 -0.00107 0.00000 -0.03140 -0.03131 2.00926 D24 0.68168 -0.00514 0.00000 -0.06662 -0.06651 0.61517 D25 -2.57217 -0.00610 0.00000 -0.08682 -0.08678 -2.65894 D26 2.72260 -0.00006 0.00000 0.05061 0.04984 2.77244 D27 -1.57666 -0.00018 0.00000 0.08288 0.08275 -1.49390 D28 0.55000 -0.00066 0.00000 0.07445 0.07381 0.62381 D29 -1.41801 0.00114 0.00000 0.06138 0.06098 -1.35703 D30 0.56592 0.00102 0.00000 0.09365 0.09390 0.65981 D31 2.69257 0.00054 0.00000 0.08522 0.08496 2.77753 D32 0.58300 0.00005 0.00000 0.07578 0.07513 0.65812 D33 2.56692 -0.00008 0.00000 0.10805 0.10804 2.67496 D34 -1.58961 -0.00056 0.00000 0.09962 0.09910 -1.49051 D35 0.38118 0.00137 0.00000 -0.06864 -0.07045 0.31073 D36 2.10670 -0.00257 0.00000 -0.08299 -0.08422 2.02248 D37 -1.49663 0.00325 0.00000 -0.01181 -0.01269 -1.50932 D38 -1.52783 0.00323 0.00000 0.00551 0.00482 -1.52301 D39 0.19769 -0.00071 0.00000 -0.00884 -0.00895 0.18873 D40 2.87755 0.00511 0.00000 0.06234 0.06258 2.94012 D41 2.10951 -0.00294 0.00000 -0.07521 -0.07624 2.03327 D42 -2.44816 -0.00688 0.00000 -0.08956 -0.09001 -2.53817 D43 0.23170 -0.00106 0.00000 -0.01838 -0.01848 0.21321 Item Value Threshold Converged? Maximum Force 0.006880 0.000450 NO RMS Force 0.002259 0.000300 NO Maximum Displacement 0.206998 0.001800 NO RMS Displacement 0.067378 0.001200 NO Predicted change in Energy=-3.644910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.236587 0.498859 -0.048118 2 6 0 1.615168 0.547855 -0.028180 3 6 0 0.043710 2.930607 -0.022881 4 6 0 -0.533869 1.667720 -0.028802 5 1 0 -0.278383 -0.469911 0.051573 6 1 0 -1.623358 1.573839 0.108972 7 1 0 -0.583093 3.807540 0.192681 8 1 0 2.218642 -0.357792 0.113227 9 6 0 1.261301 2.806734 1.729968 10 1 0 1.908630 3.627819 1.389353 11 1 0 0.369456 3.108676 2.299234 12 6 0 1.777779 1.534755 1.865923 13 1 0 2.861380 1.351637 1.811526 14 1 0 1.194271 0.758144 2.381785 15 1 0 2.151452 1.399946 -0.476900 16 1 0 0.974198 3.134954 -0.574016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379595 0.000000 3 C 2.439515 2.854297 0.000000 4 C 1.400075 2.423315 1.388710 0.000000 5 H 1.101657 2.151219 3.416549 2.154345 0.000000 6 H 2.153986 3.399927 2.153443 1.102171 2.447278 7 H 3.417195 3.937851 1.099255 2.151815 4.290612 8 H 2.165277 1.097440 3.944923 3.420407 2.500301 9 C 3.088351 2.884240 2.137838 2.759214 3.990494 10 H 3.827851 3.403189 2.440991 3.437871 4.833640 11 H 3.512671 3.677833 2.351603 2.883072 4.275274 12 C 2.666815 2.141970 2.919414 2.991886 3.396815 13 H 3.327919 2.362970 3.714493 3.874846 4.034053 14 H 2.624655 2.455465 3.438867 3.102375 3.017734 15 H 2.159287 1.102275 2.644170 2.735588 3.111230 16 H 2.787406 2.720636 1.100598 2.173545 3.867218 6 7 8 9 10 6 H 0.000000 7 H 2.465476 0.000000 8 H 4.300254 5.020560 0.000000 9 C 3.531135 2.601279 3.680296 0.000000 10 H 4.281723 2.770020 4.196391 1.099652 0.000000 11 H 3.335308 2.415228 4.496056 1.100282 1.861841 12 C 3.828334 3.679539 2.616875 1.379552 2.150619 13 H 4.802181 4.529516 2.493888 2.164304 2.503392 14 H 3.710805 4.153314 2.727821 2.150832 3.119338 15 H 3.823961 3.704401 1.855372 2.764360 2.916381 16 H 3.106581 1.861546 3.770970 2.344889 2.229551 11 12 13 14 15 11 H 0.000000 12 C 2.156006 0.000000 13 H 3.087836 1.100310 0.000000 14 H 2.492416 1.099873 1.859215 0.000000 15 H 3.715130 2.376262 2.396503 3.082237 0.000000 16 H 2.936319 3.026497 3.525974 3.799266 2.098955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.316273 -0.593865 -0.250076 2 6 0 0.510659 -1.356885 0.569723 3 6 0 0.248177 1.482999 0.454936 4 6 0 1.175912 0.797485 -0.318300 5 1 0 1.997185 -1.087378 -0.961731 6 1 0 1.734497 1.342002 -1.096931 7 1 0 0.033383 2.537013 0.228488 8 1 0 0.509479 -2.452838 0.512636 9 6 0 -1.563315 0.517039 -0.141530 10 1 0 -2.083898 0.835970 0.773080 11 1 0 -1.596832 1.227930 -0.980655 12 6 0 -1.337756 -0.824218 -0.372436 13 1 0 -1.817773 -1.596921 0.246593 14 1 0 -0.993078 -1.160087 -1.361430 15 1 0 0.110713 -0.938593 1.507851 16 1 0 0.006624 1.157570 1.478197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3472641 3.8478201 2.4494386 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 142.0987366860 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999836 -0.001489 0.007811 -0.016297 Ang= -2.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RAM1) = 0.113455591342 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0053 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 0.003440377 -0.001066357 -0.003333247 2 6 -0.004117224 0.001890583 -0.002862996 3 6 -0.006687668 -0.013051690 -0.003981078 4 6 0.003089663 0.012256378 -0.002425145 5 1 -0.000058989 0.000151048 0.001505061 6 1 0.000624189 -0.000211710 0.001914239 7 1 0.001185338 0.000118827 -0.000686769 8 1 -0.001202656 -0.000412705 0.000296787 9 6 0.002168359 -0.003531732 0.005486099 10 1 0.000191756 0.000446520 0.001602285 11 1 -0.000266393 -0.000479532 -0.001113959 12 6 0.000666556 0.004104524 0.002629273 13 1 -0.000619820 0.000469005 -0.001592595 14 1 0.001153510 0.000577182 0.001578064 15 1 0.000900788 -0.001316036 0.000439202 16 1 -0.000467786 0.000055695 0.000544778 ------------------------------------------------------------------- Cartesian Forces: Max 0.013051690 RMS 0.003371852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012343499 RMS 0.001706093 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.12089 -0.00092 0.00688 0.01098 0.01243 Eigenvalues --- 0.01546 0.01560 0.01924 0.02131 0.02307 Eigenvalues --- 0.02781 0.02917 0.03305 0.03660 0.03908 Eigenvalues --- 0.04178 0.04501 0.04809 0.05297 0.06092 Eigenvalues --- 0.06286 0.06573 0.07184 0.09295 0.10428 Eigenvalues --- 0.11147 0.15686 0.18243 0.37264 0.38775 Eigenvalues --- 0.38952 0.39086 0.39151 0.40352 0.41201 Eigenvalues --- 0.41635 0.42231 0.42522 0.43986 0.56024 Eigenvalues --- 0.72571 0.80762 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 0.59824 0.56808 -0.20793 -0.18022 -0.16340 R7 R14 D6 R2 D3 1 -0.15022 -0.14316 0.13781 0.13523 0.11846 RFO step: Lambda0=6.378155853D-04 Lambda=-2.96105475D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10159770 RMS(Int)= 0.01045301 Iteration 2 RMS(Cart)= 0.01100214 RMS(Int)= 0.00227344 Iteration 3 RMS(Cart)= 0.00009703 RMS(Int)= 0.00227125 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00227125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60706 -0.00340 0.00000 0.02114 0.02287 2.62992 R2 2.64576 0.00007 0.00000 -0.01780 -0.01718 2.62858 R3 2.08183 0.00003 0.00000 0.00137 0.00137 2.08320 R4 2.07386 -0.00028 0.00000 0.00683 0.00683 2.08069 R5 4.04774 0.00361 0.00000 -0.13923 -0.13951 3.90823 R6 2.08300 -0.00076 0.00000 0.00280 0.00280 2.08579 R7 2.62428 -0.01234 0.00000 -0.02951 -0.03064 2.59364 R8 2.07729 -0.00072 0.00000 0.00275 0.00275 2.08004 R9 4.03993 0.00530 0.00000 -0.04201 -0.04223 3.99770 R10 2.07983 -0.00066 0.00000 0.00641 0.00641 2.08624 R11 2.08280 -0.00036 0.00000 0.00059 0.00059 2.08339 R12 2.07804 -0.00005 0.00000 0.00491 0.00491 2.08295 R13 2.07923 -0.00049 0.00000 0.00454 0.00454 2.08378 R14 2.60698 -0.00419 0.00000 0.03338 0.03290 2.63988 R15 2.07928 -0.00061 0.00000 0.00649 0.00649 2.08577 R16 2.07846 -0.00028 0.00000 0.00396 0.00396 2.08242 A1 2.11770 -0.00059 0.00000 0.00236 0.00374 2.12143 A2 2.09097 0.00029 0.00000 -0.01415 -0.01525 2.07572 A3 2.06652 0.00021 0.00000 0.00524 0.00334 2.06986 A4 2.12004 -0.00065 0.00000 -0.03446 -0.03458 2.08546 A5 1.67599 0.00122 0.00000 0.07150 0.06783 1.74382 A6 2.10335 0.00054 0.00000 0.04487 0.04434 2.14769 A7 1.79726 -0.00095 0.00000 -0.04665 -0.04252 1.75475 A8 2.00738 -0.00004 0.00000 -0.02423 -0.02413 1.98326 A9 1.53766 0.00019 0.00000 0.01857 0.01486 1.55252 A10 2.08192 -0.00020 0.00000 0.01284 0.01283 2.09475 A11 1.75960 0.00206 0.00000 -0.03273 -0.03804 1.72156 A12 2.11570 0.00038 0.00000 0.00707 0.00768 2.12338 A13 1.78257 -0.00133 0.00000 -0.02235 -0.01883 1.76375 A14 2.01768 -0.00035 0.00000 -0.03207 -0.03234 1.98534 A15 1.51059 -0.00037 0.00000 0.08771 0.08829 1.59888 A16 2.12987 -0.00040 0.00000 -0.01842 -0.01937 2.11049 A17 2.06528 -0.00003 0.00000 0.00285 0.00275 2.06803 A18 2.08065 0.00036 0.00000 0.01100 0.01099 2.09164 A19 1.60884 0.00083 0.00000 -0.05313 -0.05013 1.55871 A20 1.51743 0.00021 0.00000 0.07459 0.07887 1.59630 A21 1.92565 -0.00109 0.00000 0.04388 0.03544 1.96109 A22 2.01806 -0.00015 0.00000 -0.00020 0.00006 2.01812 A23 2.09277 -0.00030 0.00000 -0.00835 -0.00764 2.08514 A24 2.10075 0.00050 0.00000 -0.01749 -0.02012 2.08063 A25 1.88520 -0.00145 0.00000 -0.00302 -0.01144 1.87376 A26 1.52515 0.00021 0.00000 0.09524 0.10084 1.62599 A27 1.61996 0.00127 0.00000 0.00454 0.00730 1.62726 A28 2.11445 0.00037 0.00000 -0.04763 -0.05000 2.06445 A29 2.09282 -0.00038 0.00000 -0.00394 -0.00276 2.09006 A30 2.01323 0.00005 0.00000 0.01739 0.01437 2.02761 D1 2.97391 0.00004 0.00000 -0.03261 -0.03530 2.93861 D2 1.06751 0.00057 0.00000 -0.01363 -0.01715 1.05036 D3 -0.52686 -0.00043 0.00000 -0.08298 -0.08531 -0.61217 D4 -0.02991 0.00080 0.00000 0.02308 0.02197 -0.00794 D5 -1.93632 0.00133 0.00000 0.04207 0.04011 -1.89620 D6 2.75251 0.00033 0.00000 -0.02729 -0.02805 2.72446 D7 0.02893 0.00029 0.00000 0.02558 0.02489 0.05382 D8 -2.98127 0.00090 0.00000 0.06519 0.06644 -2.91483 D9 3.03462 -0.00046 0.00000 -0.03084 -0.03361 3.00101 D10 0.02443 0.00016 0.00000 0.00877 0.00794 0.03237 D11 -1.16278 0.00040 0.00000 0.19041 0.18791 -0.97486 D12 2.99143 0.00015 0.00000 0.20764 0.20569 -3.08607 D13 0.97961 0.00013 0.00000 0.18722 0.18488 1.16449 D14 2.95157 0.00093 0.00000 0.21531 0.21457 -3.11705 D15 0.82259 0.00068 0.00000 0.23255 0.23235 1.05493 D16 -1.18923 0.00066 0.00000 0.21212 0.21153 -0.97769 D17 0.94012 0.00099 0.00000 0.23915 0.23889 1.17901 D18 -1.18886 0.00074 0.00000 0.25639 0.25666 -0.93220 D19 3.08251 0.00072 0.00000 0.23596 0.23585 -2.96483 D20 -2.93088 -0.00030 0.00000 0.00665 0.00935 -2.92153 D21 0.07820 -0.00095 0.00000 -0.03392 -0.03340 0.04480 D22 -0.99982 -0.00062 0.00000 -0.03724 -0.03384 -1.03366 D23 2.00926 -0.00127 0.00000 -0.07781 -0.07659 1.93267 D24 0.61517 0.00029 0.00000 0.04850 0.04936 0.66453 D25 -2.65894 -0.00036 0.00000 0.00793 0.00661 -2.65233 D26 2.77244 0.00048 0.00000 0.18279 0.18264 2.95508 D27 -1.49390 0.00030 0.00000 0.18602 0.18377 -1.31013 D28 0.62381 0.00074 0.00000 0.20424 0.20537 0.82918 D29 -1.35703 0.00056 0.00000 0.17592 0.17646 -1.18057 D30 0.65981 0.00037 0.00000 0.17915 0.17759 0.83741 D31 2.77753 0.00082 0.00000 0.19737 0.19919 2.97672 D32 0.65812 0.00007 0.00000 0.16067 0.16119 0.81931 D33 2.67496 -0.00011 0.00000 0.16389 0.16232 2.83729 D34 -1.49051 0.00033 0.00000 0.18212 0.18392 -1.30659 D35 0.31073 -0.00016 0.00000 -0.21357 -0.21493 0.09580 D36 2.02248 -0.00071 0.00000 -0.11721 -0.11986 1.90262 D37 -1.50932 -0.00059 0.00000 -0.21530 -0.21502 -1.72434 D38 -1.52301 -0.00030 0.00000 -0.17194 -0.17120 -1.69421 D39 0.18873 -0.00085 0.00000 -0.07558 -0.07613 0.11261 D40 2.94012 -0.00073 0.00000 -0.17368 -0.17129 2.76884 D41 2.03327 -0.00037 0.00000 -0.10007 -0.10197 1.93130 D42 -2.53817 -0.00092 0.00000 -0.00371 -0.00690 -2.54507 D43 0.21321 -0.00080 0.00000 -0.10181 -0.10206 0.11115 Item Value Threshold Converged? Maximum Force 0.012343 0.000450 NO RMS Force 0.001706 0.000300 NO Maximum Displacement 0.408191 0.001800 NO RMS Displacement 0.105795 0.001200 NO Predicted change in Energy=-2.656538D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196038 0.536958 -0.051590 2 6 0 1.586133 0.547958 0.014255 3 6 0 0.082637 2.938552 -0.064647 4 6 0 -0.541585 1.716234 -0.059036 5 1 0 -0.336913 -0.417832 0.088352 6 1 0 -1.629967 1.656798 0.106384 7 1 0 -0.495527 3.853093 0.137615 8 1 0 2.126832 -0.390695 0.211464 9 6 0 1.177499 2.744448 1.735050 10 1 0 1.740230 3.655956 1.475362 11 1 0 0.267892 2.901104 2.338367 12 6 0 1.849393 1.522575 1.819259 13 1 0 2.949376 1.523221 1.728243 14 1 0 1.410276 0.695993 2.400869 15 1 0 2.205700 1.321928 -0.470906 16 1 0 1.005857 3.115091 -0.643694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391696 0.000000 3 C 2.404306 2.825185 0.000000 4 C 1.390983 2.428461 1.372497 0.000000 5 H 1.102382 2.153217 3.385964 2.148919 0.000000 6 H 2.147858 3.403132 2.145963 1.102484 2.444669 7 H 3.392759 3.907997 1.100712 2.146383 4.274154 8 H 2.158171 1.101052 3.916486 3.410684 2.466968 9 C 3.004723 2.820050 2.115492 2.689092 3.873638 10 H 3.800560 3.437765 2.373586 3.365052 4.778501 11 H 3.362476 3.560414 2.410435 2.794049 4.055082 12 C 2.684231 2.068145 2.945423 3.046682 3.397227 13 H 3.423651 2.397357 3.665489 3.926630 4.154109 14 H 2.741208 2.397658 3.587543 3.301785 3.104998 15 H 2.197895 1.103755 2.699245 2.805831 3.131201 16 H 2.766435 2.712893 1.103991 2.166380 3.849736 6 7 8 9 10 6 H 0.000000 7 H 2.472173 0.000000 8 H 4.279814 4.989184 0.000000 9 C 3.423069 2.565133 3.612710 0.000000 10 H 4.150778 2.612860 4.257027 1.102248 0.000000 11 H 3.183067 2.516426 4.337662 1.102687 1.866108 12 C 3.880451 3.709162 2.514474 1.396963 2.163676 13 H 4.859902 4.452612 2.576873 2.151973 2.464658 14 H 3.928217 4.326856 2.547124 2.166488 3.118784 15 H 3.893295 3.751496 1.845244 2.819043 3.074461 16 H 3.104320 1.846414 3.778679 2.413557 2.306997 11 12 13 14 15 11 H 0.000000 12 C 2.161240 0.000000 13 H 3.075901 1.103743 0.000000 14 H 2.484242 1.101967 1.872314 0.000000 15 H 3.760441 2.326386 2.330199 3.044928 0.000000 16 H 3.079459 3.051851 3.455054 3.909597 2.164466 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 0.936178 -1.073334 -0.260175 2 6 0 -0.152005 -1.421817 0.534328 3 6 0 0.871401 1.211062 0.486834 4 6 0 1.417308 0.231056 -0.303938 5 1 0 1.307637 -1.797908 -1.003315 6 1 0 2.130156 0.502202 -1.100052 7 1 0 1.112490 2.268435 0.298668 8 1 0 -0.625727 -2.407003 0.402757 9 6 0 -1.120244 1.117073 -0.220148 10 1 0 -1.432568 1.767569 0.613074 11 1 0 -0.843559 1.636288 -1.152767 12 6 0 -1.599604 -0.193423 -0.285871 13 1 0 -2.366154 -0.507131 0.443675 14 1 0 -1.597178 -0.728931 -1.248968 15 1 0 -0.349855 -0.963668 1.518823 16 1 0 0.546554 1.006447 1.521920 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3979705 3.8948173 2.4770469 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 142.3559516351 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.974494 0.003444 -0.001287 0.224385 Ang= 25.94 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(RAM1) = 0.112482488627 A.U. after 14 cycles NFock= 13 Conv=0.39D-08 -V/T= 1.0053 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 0.000331477 -0.001492911 -0.000438491 2 6 0.004555875 0.004698779 0.011295793 3 6 0.013552798 0.018394052 0.007961917 4 6 -0.005885341 -0.018529991 -0.001151945 5 1 0.000209986 0.000158627 -0.000677761 6 1 -0.000212344 -0.000157967 -0.000348037 7 1 -0.000161485 -0.000323787 -0.000418558 8 1 -0.001208484 -0.000450575 -0.001680637 9 6 -0.003631212 0.001272886 -0.004296382 10 1 0.000184273 -0.001074927 0.002936430 11 1 0.001321699 -0.000037775 -0.002218329 12 6 -0.003940810 0.000475345 -0.010594499 13 1 -0.002145591 -0.002138870 -0.000147367 14 1 0.001898673 0.002298497 0.000951603 15 1 -0.004228042 -0.001354349 -0.003122785 16 1 -0.000641470 -0.001737032 0.001949047 ------------------------------------------------------------------- Cartesian Forces: Max 0.018529991 RMS 0.005355371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018517190 RMS 0.002662390 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12263 -0.00142 0.00774 0.01123 0.01280 Eigenvalues --- 0.01562 0.01652 0.01966 0.02157 0.02350 Eigenvalues --- 0.02805 0.02926 0.03342 0.03684 0.03945 Eigenvalues --- 0.04196 0.04511 0.04886 0.05295 0.06146 Eigenvalues --- 0.06340 0.06573 0.07230 0.09319 0.10337 Eigenvalues --- 0.11063 0.15411 0.18235 0.37400 0.38781 Eigenvalues --- 0.38955 0.39085 0.39152 0.40314 0.41203 Eigenvalues --- 0.41629 0.42231 0.42523 0.44007 0.55719 Eigenvalues --- 0.72200 0.80389 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 -0.59623 -0.57667 0.19965 0.17565 0.16217 R7 R14 D6 R2 D3 1 0.14659 0.14533 -0.14073 -0.13210 -0.12591 RFO step: Lambda0=1.140832344D-03 Lambda=-5.70048213D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.694 Iteration 1 RMS(Cart)= 0.09591218 RMS(Int)= 0.00524428 Iteration 2 RMS(Cart)= 0.00614512 RMS(Int)= 0.00186823 Iteration 3 RMS(Cart)= 0.00001753 RMS(Int)= 0.00186817 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00186817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62992 -0.00179 0.00000 0.00445 0.00651 2.63644 R2 2.62858 -0.00207 0.00000 0.00978 0.01038 2.63896 R3 2.08320 -0.00032 0.00000 0.00106 0.00106 2.08426 R4 2.08069 -0.00051 0.00000 0.00255 0.00255 2.08324 R5 3.90823 -0.00588 0.00000 0.04543 0.04571 3.95394 R6 2.08579 -0.00195 0.00000 -0.00172 -0.00172 2.08407 R7 2.59364 0.01852 0.00000 0.03196 0.03048 2.62412 R8 2.08004 -0.00026 0.00000 -0.00341 -0.00341 2.07663 R9 3.99770 -0.00857 0.00000 -0.03565 -0.03634 3.96136 R10 2.08624 -0.00184 0.00000 -0.00454 -0.00454 2.08170 R11 2.08339 0.00017 0.00000 -0.00188 -0.00188 2.08151 R12 2.08295 -0.00149 0.00000 0.00140 0.00140 2.08435 R13 2.08378 -0.00231 0.00000 -0.00473 -0.00473 2.07904 R14 2.63988 -0.00224 0.00000 -0.01662 -0.01719 2.62268 R15 2.08577 -0.00213 0.00000 -0.00003 -0.00003 2.08574 R16 2.08242 -0.00198 0.00000 -0.00527 -0.00527 2.07715 A1 2.12143 -0.00111 0.00000 0.00234 0.00135 2.12278 A2 2.07572 0.00086 0.00000 0.00468 0.00517 2.08089 A3 2.06986 0.00024 0.00000 -0.00876 -0.00824 2.06162 A4 2.08546 -0.00169 0.00000 -0.01827 -0.01835 2.06711 A5 1.74382 0.00057 0.00000 -0.07730 -0.07662 1.66720 A6 2.14769 -0.00097 0.00000 -0.01959 -0.01786 2.12984 A7 1.75475 0.00225 0.00000 0.02707 0.02492 1.77967 A8 1.98326 0.00129 0.00000 0.02147 0.01845 2.00170 A9 1.55252 0.00091 0.00000 0.10204 0.10145 1.65397 A10 2.09475 0.00053 0.00000 0.01595 0.01798 2.11273 A11 1.72156 0.00003 0.00000 -0.00103 -0.00349 1.71807 A12 2.12338 -0.00096 0.00000 -0.01835 -0.02019 2.10319 A13 1.76375 0.00054 0.00000 -0.00920 -0.00888 1.75487 A14 1.98534 0.00058 0.00000 0.01481 0.01444 1.99978 A15 1.59888 -0.00103 0.00000 -0.02126 -0.02002 1.57886 A16 2.11049 -0.00076 0.00000 -0.01289 -0.01757 2.09292 A17 2.06803 0.00037 0.00000 0.00994 0.01228 2.08031 A18 2.09164 0.00027 0.00000 -0.00009 0.00207 2.09371 A19 1.55871 0.00101 0.00000 0.09898 0.09711 1.65583 A20 1.59630 0.00146 0.00000 0.04098 0.04185 1.63815 A21 1.96109 -0.00222 0.00000 -0.11421 -0.11637 1.84472 A22 2.01812 -0.00028 0.00000 0.02287 0.01922 2.03734 A23 2.08514 -0.00024 0.00000 -0.03157 -0.02679 2.05835 A24 2.08063 0.00044 0.00000 0.00274 0.00171 2.08233 A25 1.87376 0.00489 0.00000 0.12534 0.12243 1.99619 A26 1.62599 -0.00135 0.00000 -0.07473 -0.07355 1.55244 A27 1.62726 -0.00231 0.00000 -0.09507 -0.09857 1.52869 A28 2.06445 -0.00067 0.00000 0.00170 0.00429 2.06874 A29 2.09006 0.00043 0.00000 0.05260 0.05482 2.14488 A30 2.02761 -0.00047 0.00000 -0.03976 -0.04547 1.98213 D1 2.93861 0.00061 0.00000 -0.02679 -0.02587 2.91274 D2 1.05036 -0.00185 0.00000 -0.00225 -0.00188 1.04847 D3 -0.61217 -0.00311 0.00000 -0.06997 -0.06978 -0.68195 D4 -0.00794 0.00066 0.00000 -0.01544 -0.01496 -0.02290 D5 -1.89620 -0.00180 0.00000 0.00910 0.00904 -1.88717 D6 2.72446 -0.00306 0.00000 -0.05862 -0.05887 2.66559 D7 0.05382 -0.00195 0.00000 -0.05855 -0.05889 -0.00508 D8 -2.91483 -0.00121 0.00000 -0.03860 -0.03916 -2.95399 D9 3.00101 -0.00193 0.00000 -0.06841 -0.06826 2.93275 D10 0.03237 -0.00119 0.00000 -0.04846 -0.04853 -0.01616 D11 -0.97486 -0.00154 0.00000 0.05469 0.05630 -0.91856 D12 -3.08607 -0.00151 0.00000 0.05100 0.05439 -3.03168 D13 1.16449 -0.00071 0.00000 0.10630 0.10358 1.26807 D14 -3.11705 -0.00067 0.00000 0.09113 0.09304 -3.02401 D15 1.05493 -0.00063 0.00000 0.08744 0.09113 1.14606 D16 -0.97769 0.00017 0.00000 0.14274 0.14032 -0.83738 D17 1.17901 -0.00230 0.00000 0.04763 0.04694 1.22595 D18 -0.93220 -0.00227 0.00000 0.04394 0.04503 -0.88717 D19 -2.96483 -0.00146 0.00000 0.09924 0.09422 -2.87061 D20 -2.92153 0.00007 0.00000 -0.06351 -0.06379 -2.98532 D21 0.04480 -0.00067 0.00000 -0.08277 -0.08270 -0.03790 D22 -1.03366 0.00092 0.00000 -0.06971 -0.07061 -1.10427 D23 1.93267 0.00018 0.00000 -0.08898 -0.08952 1.84315 D24 0.66453 -0.00051 0.00000 -0.10010 -0.10100 0.56353 D25 -2.65233 -0.00125 0.00000 -0.11936 -0.11990 -2.77223 D26 2.95508 -0.00090 0.00000 0.11066 0.10655 3.06163 D27 -1.31013 -0.00115 0.00000 0.13571 0.13535 -1.17478 D28 0.82918 -0.00058 0.00000 0.12598 0.12376 0.95294 D29 -1.18057 -0.00016 0.00000 0.12447 0.12180 -1.05877 D30 0.83741 -0.00041 0.00000 0.14952 0.15060 0.98801 D31 2.97672 0.00017 0.00000 0.13979 0.13902 3.11574 D32 0.81931 0.00027 0.00000 0.13372 0.13125 0.95056 D33 2.83729 0.00002 0.00000 0.15877 0.16005 2.99734 D34 -1.30659 0.00060 0.00000 0.14903 0.14847 -1.15812 D35 0.09580 -0.00195 0.00000 -0.10184 -0.10274 -0.00694 D36 1.90262 -0.00083 0.00000 -0.11359 -0.11349 1.78912 D37 -1.72434 -0.00255 0.00000 -0.09216 -0.09367 -1.81801 D38 -1.69421 -0.00160 0.00000 -0.13390 -0.13501 -1.82922 D39 0.11261 -0.00049 0.00000 -0.14565 -0.14577 -0.03316 D40 2.76884 -0.00221 0.00000 -0.12423 -0.12595 2.64289 D41 1.93130 -0.00136 0.00000 -0.12657 -0.12723 1.80407 D42 -2.54507 -0.00024 0.00000 -0.13833 -0.13799 -2.68306 D43 0.11115 -0.00196 0.00000 -0.11690 -0.11816 -0.00701 Item Value Threshold Converged? Maximum Force 0.018517 0.000450 NO RMS Force 0.002662 0.000300 NO Maximum Displacement 0.388924 0.001800 NO RMS Displacement 0.096413 0.001200 NO Predicted change in Energy=-3.687432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.202317 0.522564 -0.020340 2 6 0 1.597443 0.515718 -0.020437 3 6 0 0.143544 2.932410 -0.063174 4 6 0 -0.524124 1.714977 -0.044441 5 1 0 -0.340786 -0.412786 0.195632 6 1 0 -1.610397 1.686039 0.135707 7 1 0 -0.399949 3.878950 0.064379 8 1 0 2.117796 -0.426299 0.218573 9 6 0 1.101497 2.786516 1.795682 10 1 0 1.671444 3.723869 1.681171 11 1 0 0.163237 2.844531 2.367260 12 6 0 1.804245 1.590170 1.763002 13 1 0 2.894250 1.623545 1.592733 14 1 0 1.469508 0.686612 2.291892 15 1 0 2.185814 1.226563 -0.624409 16 1 0 1.118033 3.028002 -0.567885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.395143 0.000000 3 C 2.410943 2.820647 0.000000 4 C 1.396476 2.437180 1.388623 0.000000 5 H 1.102944 2.159986 3.389970 2.149099 0.000000 6 H 2.159619 3.418226 2.160857 1.101489 2.453685 7 H 3.411045 3.912557 1.098905 2.170263 4.294151 8 H 2.150925 1.102401 3.906146 3.410862 2.458726 9 C 3.038411 2.949708 2.096260 2.678972 3.856926 10 H 3.911755 3.632242 2.450230 3.440044 4.834027 11 H 3.330719 3.630622 2.432102 2.750393 3.947166 12 C 2.624169 2.092335 2.809708 2.950209 3.327107 13 H 3.325758 2.347617 3.467209 3.791303 4.069889 14 H 2.641799 2.322163 3.513990 3.238913 2.979957 15 H 2.189697 1.102843 2.719516 2.814014 3.121481 16 H 2.723153 2.615550 1.101590 2.166728 3.814464 6 7 8 9 10 6 H 0.000000 7 H 2.505819 0.000000 8 H 4.285821 4.989788 0.000000 9 C 3.364660 2.538733 3.720526 0.000000 10 H 4.160732 2.632249 4.422931 1.102988 0.000000 11 H 3.076964 2.586593 4.374412 1.100181 1.875804 12 C 3.783789 3.603097 2.559242 1.387865 2.139394 13 H 4.734836 4.274864 2.587094 2.146544 2.431961 14 H 3.890219 4.318300 2.440799 2.188894 3.104624 15 H 3.898732 3.767726 1.856663 3.076693 3.437560 16 H 3.120935 1.851524 3.681064 2.375928 2.418418 11 12 13 14 15 11 H 0.000000 12 C 2.152083 0.000000 13 H 3.090167 1.103728 0.000000 14 H 2.523617 1.099178 1.842976 0.000000 15 H 3.957111 2.444900 2.361185 3.051140 0.000000 16 H 3.091985 2.823346 3.129810 3.712677 2.094883 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412000 -0.076108 -0.310674 2 6 0 0.987191 -1.115967 0.516765 3 6 0 -0.286531 1.400439 0.553876 4 6 0 0.788195 1.173206 -0.295596 5 1 0 2.122424 -0.292656 -1.126082 6 1 0 1.032468 1.905204 -1.081592 7 1 0 -0.882570 2.320711 0.480174 8 1 0 1.360564 -2.133393 0.314956 9 6 0 -1.624841 0.009943 -0.264508 10 1 0 -2.407684 0.175355 0.494688 11 1 0 -1.730954 0.558316 -1.212361 12 6 0 -0.955803 -1.205973 -0.254298 13 1 0 -1.210541 -1.941281 0.528419 14 1 0 -0.525942 -1.658382 -1.159139 15 1 0 0.664982 -0.941407 1.556944 16 1 0 -0.344010 0.894288 1.530609 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3611211 3.9370917 2.5136802 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 142.5106880302 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.919044 -0.013444 -0.003348 -0.393911 Ang= -46.43 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(RAM1) = 0.113713974936 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 1.0053 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 -0.001563335 0.004247936 -0.001332240 2 6 -0.008126070 0.003112113 0.004843382 3 6 0.005231554 0.003323352 0.011078286 4 6 0.004708334 -0.005976365 -0.001244939 5 1 0.000753392 0.000236223 -0.001041004 6 1 0.000650756 -0.000235631 -0.001567969 7 1 -0.001230400 -0.001192588 -0.000654983 8 1 0.000183863 0.001819142 -0.001099330 9 6 -0.004956643 -0.001543028 -0.009407555 10 1 -0.004100123 -0.000092335 -0.000965832 11 1 0.000643624 0.001915790 -0.000938593 12 6 0.013638744 -0.010639819 -0.005846427 13 1 0.000287894 0.001020595 0.001874599 14 1 -0.002983921 0.003360960 0.004566749 15 1 -0.002242656 -0.000190589 0.003030236 16 1 -0.000895013 0.000834242 -0.001294379 ------------------------------------------------------------------- Cartesian Forces: Max 0.013638744 RMS 0.004304224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008698221 RMS 0.002561512 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12088 -0.00732 0.00961 0.01147 0.01299 Eigenvalues --- 0.01606 0.01800 0.02037 0.02304 0.02782 Eigenvalues --- 0.02907 0.03257 0.03661 0.03887 0.04021 Eigenvalues --- 0.04445 0.04695 0.04991 0.05340 0.06206 Eigenvalues --- 0.06330 0.06595 0.07318 0.09354 0.10323 Eigenvalues --- 0.11038 0.15025 0.18157 0.37364 0.38782 Eigenvalues --- 0.38958 0.39086 0.39153 0.40274 0.41200 Eigenvalues --- 0.41632 0.42245 0.42533 0.44002 0.55552 Eigenvalues --- 0.71791 0.80114 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 0.59470 0.57996 -0.19217 -0.16720 -0.15515 R7 D6 R14 D3 R2 1 -0.14729 0.14722 -0.14371 0.13338 0.12928 RFO step: Lambda0=6.575750421D-04 Lambda=-1.10490090D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.644 Iteration 1 RMS(Cart)= 0.07053162 RMS(Int)= 0.00410242 Iteration 2 RMS(Cart)= 0.00453273 RMS(Int)= 0.00179214 Iteration 3 RMS(Cart)= 0.00001155 RMS(Int)= 0.00179211 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00179211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63644 -0.00470 0.00000 -0.01418 -0.01460 2.62183 R2 2.63896 -0.00775 0.00000 -0.00434 -0.00656 2.63239 R3 2.08426 -0.00078 0.00000 -0.00068 -0.00068 2.08358 R4 2.08324 -0.00171 0.00000 -0.00062 -0.00062 2.08261 R5 3.95394 -0.00328 0.00000 0.10149 0.10212 4.05606 R6 2.08407 -0.00298 0.00000 -0.00457 -0.00457 2.07950 R7 2.62412 0.00045 0.00000 0.01270 0.01084 2.63496 R8 2.07663 -0.00049 0.00000 -0.00077 -0.00077 2.07586 R9 3.96136 -0.00856 0.00000 -0.07412 -0.07320 3.88816 R10 2.08170 -0.00013 0.00000 0.00169 0.00169 2.08340 R11 2.08151 -0.00089 0.00000 -0.00182 -0.00182 2.07969 R12 2.08435 -0.00210 0.00000 -0.00624 -0.00624 2.07811 R13 2.07904 -0.00094 0.00000 0.00148 0.00148 2.08052 R14 2.62268 0.00511 0.00000 0.00532 0.00749 2.63017 R15 2.08574 0.00003 0.00000 -0.00399 -0.00399 2.08175 R16 2.07715 0.00034 0.00000 0.00405 0.00405 2.08119 A1 2.12278 -0.00156 0.00000 -0.00679 -0.00493 2.11786 A2 2.08089 0.00007 0.00000 -0.00088 -0.00173 2.07916 A3 2.06162 0.00149 0.00000 0.00506 0.00364 2.06526 A4 2.06711 -0.00015 0.00000 0.00540 0.00327 2.07038 A5 1.66720 0.00744 0.00000 0.08128 0.08000 1.74720 A6 2.12984 -0.00126 0.00000 0.01576 0.01956 2.14940 A7 1.77967 -0.00223 0.00000 -0.01766 -0.01624 1.76343 A8 2.00170 0.00079 0.00000 -0.01714 -0.01875 1.98296 A9 1.65397 -0.00418 0.00000 -0.07594 -0.07807 1.57590 A10 2.11273 -0.00103 0.00000 0.00111 -0.00048 2.11226 A11 1.71807 0.00221 0.00000 0.01680 0.01548 1.73356 A12 2.10319 -0.00016 0.00000 -0.01175 -0.01048 2.09271 A13 1.75487 0.00129 0.00000 0.03067 0.03250 1.78736 A14 1.99978 0.00032 0.00000 0.00441 0.00471 2.00449 A15 1.57886 -0.00132 0.00000 -0.03390 -0.03489 1.54396 A16 2.09292 0.00093 0.00000 0.00207 0.00241 2.09534 A17 2.08031 -0.00101 0.00000 -0.00520 -0.00573 2.07458 A18 2.09371 0.00015 0.00000 0.00043 0.00018 2.09390 A19 1.65583 -0.00475 0.00000 -0.08780 -0.09041 1.56542 A20 1.63815 -0.00120 0.00000 -0.04743 -0.04743 1.59072 A21 1.84472 0.00511 0.00000 0.10135 0.10134 1.94606 A22 2.03734 -0.00121 0.00000 -0.02360 -0.02722 2.01012 A23 2.05835 0.00211 0.00000 0.04229 0.04322 2.10157 A24 2.08233 -0.00068 0.00000 -0.00629 -0.00423 2.07810 A25 1.99619 -0.00870 0.00000 -0.11464 -0.11375 1.88244 A26 1.55244 0.00476 0.00000 0.03256 0.03258 1.58502 A27 1.52869 0.00656 0.00000 0.11935 0.11593 1.64462 A28 2.06874 0.00114 0.00000 0.01598 0.01434 2.08308 A29 2.14488 -0.00337 0.00000 -0.05825 -0.05341 2.09146 A30 1.98213 0.00165 0.00000 0.03428 0.03072 2.01286 D1 2.91274 0.00150 0.00000 0.00475 0.00286 2.91560 D2 1.04847 -0.00028 0.00000 -0.02442 -0.02815 1.02032 D3 -0.68195 0.00014 0.00000 0.01052 0.00855 -0.67341 D4 -0.02290 0.00127 0.00000 0.01904 0.01887 -0.00403 D5 -1.88717 -0.00052 0.00000 -0.01013 -0.01214 -1.89931 D6 2.66559 -0.00010 0.00000 0.02481 0.02456 2.69015 D7 -0.00508 0.00122 0.00000 0.00474 0.00448 -0.00059 D8 -2.95399 0.00082 0.00000 0.02057 0.02199 -2.93200 D9 2.93275 0.00130 0.00000 -0.01005 -0.01201 2.92075 D10 -0.01616 0.00090 0.00000 0.00578 0.00550 -0.01065 D11 -0.91856 0.00209 0.00000 0.09187 0.08996 -0.82860 D12 -3.03168 0.00053 0.00000 0.08585 0.08589 -2.94579 D13 1.26807 -0.00061 0.00000 0.05787 0.05397 1.32203 D14 -3.02401 0.00052 0.00000 0.06572 0.06536 -2.95865 D15 1.14606 -0.00104 0.00000 0.05970 0.06129 1.20735 D16 -0.83738 -0.00219 0.00000 0.03172 0.02936 -0.80801 D17 1.22595 0.00130 0.00000 0.10822 0.10628 1.33223 D18 -0.88717 -0.00025 0.00000 0.10220 0.10221 -0.78496 D19 -2.87061 -0.00140 0.00000 0.07422 0.07029 -2.80032 D20 -2.98532 -0.00053 0.00000 -0.01805 -0.01611 -3.00144 D21 -0.03790 -0.00026 0.00000 -0.03464 -0.03447 -0.07237 D22 -1.10427 0.00218 0.00000 0.03113 0.03426 -1.07001 D23 1.84315 0.00245 0.00000 0.01454 0.01590 1.85905 D24 0.56353 0.00193 0.00000 -0.00108 0.00037 0.56390 D25 -2.77223 0.00220 0.00000 -0.01766 -0.01799 -2.79022 D26 3.06163 0.00069 0.00000 0.08186 0.08029 -3.14127 D27 -1.17478 -0.00127 0.00000 0.04129 0.04362 -1.13116 D28 0.95294 -0.00114 0.00000 0.04265 0.04542 0.99837 D29 -1.05877 0.00070 0.00000 0.09781 0.09591 -0.96285 D30 0.98801 -0.00125 0.00000 0.05724 0.05924 1.04725 D31 3.11574 -0.00113 0.00000 0.05860 0.06104 -3.10641 D32 0.95056 0.00087 0.00000 0.09817 0.09581 1.04638 D33 2.99734 -0.00108 0.00000 0.05759 0.05914 3.05648 D34 -1.15812 -0.00096 0.00000 0.05896 0.06094 -1.09718 D35 -0.00694 -0.00204 0.00000 -0.08709 -0.08663 -0.09356 D36 1.78912 -0.00102 0.00000 -0.11178 -0.11226 1.67686 D37 -1.81801 -0.00199 0.00000 -0.12214 -0.12396 -1.94197 D38 -1.82922 -0.00036 0.00000 -0.06173 -0.06159 -1.89081 D39 -0.03316 0.00066 0.00000 -0.08642 -0.08722 -0.12038 D40 2.64289 -0.00032 0.00000 -0.09678 -0.09892 2.54397 D41 1.80407 -0.00050 0.00000 -0.08226 -0.08091 1.72316 D42 -2.68306 0.00052 0.00000 -0.10696 -0.10655 -2.78961 D43 -0.00701 -0.00045 0.00000 -0.11731 -0.11824 -0.12525 Item Value Threshold Converged? Maximum Force 0.008698 0.000450 NO RMS Force 0.002562 0.000300 NO Maximum Displacement 0.305774 0.001800 NO RMS Displacement 0.070611 0.001200 NO Predicted change in Energy=-5.501479D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.165571 0.528126 -0.057922 2 6 0 1.552185 0.504622 -0.017069 3 6 0 0.148891 2.942598 -0.041789 4 6 0 -0.538705 1.729910 -0.070832 5 1 0 -0.392792 -0.403548 0.131558 6 1 0 -1.626104 1.710283 0.097505 7 1 0 -0.386313 3.894106 0.080234 8 1 0 2.057651 -0.448373 0.208462 9 6 0 1.107262 2.739220 1.767514 10 1 0 1.569658 3.727012 1.626898 11 1 0 0.145132 2.744467 2.302679 12 6 0 1.893903 1.591529 1.801940 13 1 0 2.968961 1.666695 1.573556 14 1 0 1.608349 0.750952 2.453701 15 1 0 2.182650 1.218280 -0.568562 16 1 0 1.137572 3.025502 -0.522529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387415 0.000000 3 C 2.414583 2.813107 0.000000 4 C 1.393003 2.424055 1.394361 0.000000 5 H 1.102582 2.151696 3.394136 2.147998 0.000000 6 H 2.152151 3.401216 2.165320 1.100527 2.447550 7 H 3.413719 3.905872 1.098499 2.174807 4.297965 8 H 2.145805 1.102071 3.899317 3.400587 2.452059 9 C 3.017936 2.894153 2.057527 2.665977 3.847533 10 H 3.878524 3.617558 2.327745 3.363910 4.811317 11 H 3.238058 3.518229 2.352828 2.670302 3.861752 12 C 2.752643 2.146375 2.875724 3.073110 3.464027 13 H 3.437594 2.426469 3.491427 3.874498 4.203171 14 H 2.905083 2.483653 3.627781 3.455642 3.275634 15 H 2.192185 1.100427 2.717892 2.813410 3.123042 16 H 2.719841 2.604271 1.102485 2.166217 3.811591 6 7 8 9 10 6 H 0.000000 7 H 2.511267 0.000000 8 H 4.271085 4.984629 0.000000 9 C 3.364363 2.532083 3.673505 0.000000 10 H 4.076657 2.499182 4.436659 1.099688 0.000000 11 H 3.011579 2.558001 4.270563 1.100965 1.857781 12 C 3.912756 3.669539 2.593681 1.391828 2.167040 13 H 4.826516 4.295258 2.677215 2.157279 2.491145 14 H 4.115053 4.414910 2.584831 2.162209 3.089018 15 H 3.897733 3.765707 1.843129 2.987804 3.389622 16 H 3.122844 1.854729 3.667247 2.308067 2.301923 11 12 13 14 15 11 H 0.000000 12 C 2.153650 0.000000 13 H 3.109217 1.101616 0.000000 14 H 2.477481 1.101319 1.861318 0.000000 15 H 3.837285 2.417016 2.325517 3.111638 0.000000 16 H 3.007610 2.833985 3.097404 3.775334 2.088147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.290045 -0.644451 -0.290410 2 6 0 0.440710 -1.408282 0.497063 3 6 0 0.307950 1.401445 0.534220 4 6 0 1.232609 0.747321 -0.279028 5 1 0 1.872341 -1.137615 -1.086279 6 1 0 1.775881 1.307831 -1.054813 7 1 0 0.157812 2.487164 0.460933 8 1 0 0.369474 -2.490394 0.300795 9 6 0 -1.431899 0.658901 -0.275083 10 1 0 -2.013215 1.249267 0.448003 11 1 0 -1.226872 1.161627 -1.232870 12 6 0 -1.460627 -0.732025 -0.234046 13 1 0 -1.977641 -1.237146 0.597283 14 1 0 -1.397729 -1.309154 -1.169925 15 1 0 0.153567 -1.126187 1.521226 16 1 0 0.013653 0.957152 1.499346 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3895538 3.8633551 2.4664741 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 142.2409855643 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.976803 0.003277 0.003452 0.214087 Ang= 24.73 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(RAM1) = 0.113107848945 A.U. after 14 cycles NFock= 13 Conv=0.38D-08 -V/T= 1.0053 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 -0.000598243 0.003060754 0.003821875 2 6 0.003715002 -0.001279736 0.009539725 3 6 0.003282505 -0.006466731 0.004053856 4 6 0.004480306 0.003079169 0.000664499 5 1 0.000106722 -0.000144946 -0.001613384 6 1 -0.000328137 0.000548240 -0.002199727 7 1 -0.001113605 -0.001255055 0.000199576 8 1 -0.000147958 0.001101585 -0.000193294 9 6 -0.005334475 -0.000265793 -0.002557336 10 1 0.001979480 0.000260929 0.001146952 11 1 0.001440781 0.000744597 0.003689503 12 6 -0.001141007 -0.001929501 -0.010088993 13 1 -0.001031570 -0.000438335 0.001167852 14 1 -0.000715798 0.000001416 -0.004324110 15 1 -0.002827531 0.001408371 0.000970235 16 1 -0.001766471 0.001575036 -0.004277229 ------------------------------------------------------------------- Cartesian Forces: Max 0.010088993 RMS 0.003102023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011236629 RMS 0.001889923 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11904 -0.00326 0.00971 0.01148 0.01387 Eigenvalues --- 0.01640 0.01806 0.02185 0.02312 0.02795 Eigenvalues --- 0.02949 0.03364 0.03687 0.03996 0.04225 Eigenvalues --- 0.04464 0.04848 0.05300 0.05969 0.06292 Eigenvalues --- 0.06598 0.06963 0.07932 0.09538 0.10337 Eigenvalues --- 0.10990 0.15145 0.18205 0.37526 0.38792 Eigenvalues --- 0.38961 0.39090 0.39155 0.40261 0.41203 Eigenvalues --- 0.41632 0.42245 0.42606 0.44076 0.55469 Eigenvalues --- 0.71845 0.80062 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 0.61292 0.56054 -0.18262 -0.16227 -0.15216 R7 D6 R14 D3 R2 1 -0.15071 0.14825 -0.14573 0.13683 0.12907 RFO step: Lambda0=5.300948049D-04 Lambda=-3.81383891D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.789 Iteration 1 RMS(Cart)= 0.07691591 RMS(Int)= 0.00314066 Iteration 2 RMS(Cart)= 0.00456490 RMS(Int)= 0.00115893 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00115891 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115891 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62183 -0.00150 0.00000 -0.00863 -0.00806 2.61377 R2 2.63239 -0.00185 0.00000 0.01287 0.01433 2.64672 R3 2.08358 -0.00021 0.00000 -0.00035 -0.00035 2.08323 R4 2.08261 -0.00106 0.00000 -0.00393 -0.00393 2.07868 R5 4.05606 -0.01124 0.00000 -0.13146 -0.13167 3.92439 R6 2.07950 -0.00119 0.00000 -0.00251 -0.00251 2.07699 R7 2.63496 -0.00506 0.00000 -0.02037 -0.01946 2.61551 R8 2.07586 -0.00052 0.00000 0.00232 0.00232 2.07818 R9 3.88816 -0.00136 0.00000 0.19307 0.19225 4.08041 R10 2.08340 0.00040 0.00000 0.00121 0.00121 2.08461 R11 2.07969 -0.00002 0.00000 0.00215 0.00215 2.08184 R12 2.07811 0.00092 0.00000 0.00250 0.00250 2.08061 R13 2.08052 0.00054 0.00000 -0.00086 -0.00086 2.07967 R14 2.63017 -0.00107 0.00000 -0.01650 -0.01786 2.61232 R15 2.08175 -0.00128 0.00000 -0.00240 -0.00240 2.07935 R16 2.08119 -0.00237 0.00000 -0.00534 -0.00534 2.07586 A1 2.11786 -0.00090 0.00000 -0.00975 -0.01180 2.10606 A2 2.07916 0.00045 0.00000 0.00736 0.00832 2.08748 A3 2.06526 0.00063 0.00000 0.00366 0.00477 2.07003 A4 2.07038 0.00115 0.00000 0.02197 0.02242 2.09280 A5 1.74720 -0.00071 0.00000 0.06500 0.06325 1.81045 A6 2.14940 -0.00172 0.00000 -0.00708 -0.00662 2.14278 A7 1.76343 0.00053 0.00000 -0.00353 -0.00499 1.75844 A8 1.98296 0.00086 0.00000 -0.00419 -0.00550 1.97745 A9 1.57590 -0.00056 0.00000 -0.09418 -0.09313 1.48277 A10 2.11226 -0.00106 0.00000 -0.00912 -0.00797 2.10429 A11 1.73356 -0.00044 0.00000 -0.03381 -0.03558 1.69798 A12 2.09271 0.00014 0.00000 0.01479 0.01441 2.10712 A13 1.78736 0.00037 0.00000 0.01573 0.01593 1.80329 A14 2.00449 -0.00017 0.00000 -0.01008 -0.01065 1.99383 A15 1.54396 0.00301 0.00000 0.03355 0.03447 1.57844 A16 2.09534 0.00142 0.00000 0.00508 0.00337 2.09871 A17 2.07458 -0.00029 0.00000 -0.00958 -0.00869 2.06589 A18 2.09390 -0.00100 0.00000 0.00452 0.00538 2.09927 A19 1.56542 0.00290 0.00000 0.01910 0.02090 1.58632 A20 1.59072 0.00353 0.00000 0.04071 0.04201 1.63273 A21 1.94606 -0.00443 0.00000 -0.06315 -0.06698 1.87908 A22 2.01012 0.00019 0.00000 -0.00442 -0.00531 2.00481 A23 2.10157 -0.00070 0.00000 0.00109 0.00210 2.10367 A24 2.07810 -0.00021 0.00000 0.00639 0.00667 2.08477 A25 1.88244 0.00460 0.00000 0.04844 0.04404 1.92648 A26 1.58502 -0.00118 0.00000 -0.01376 -0.01297 1.57205 A27 1.64462 -0.00400 0.00000 -0.07439 -0.07199 1.57263 A28 2.08308 -0.00015 0.00000 0.00846 0.00965 2.09273 A29 2.09146 0.00022 0.00000 0.01413 0.01413 2.10559 A30 2.01286 0.00007 0.00000 -0.00671 -0.00825 2.00460 D1 2.91560 0.00030 0.00000 0.02344 0.02440 2.94000 D2 1.02032 -0.00032 0.00000 -0.02183 -0.02162 0.99870 D3 -0.67341 0.00130 0.00000 0.05093 0.05162 -0.62179 D4 -0.00403 -0.00072 0.00000 0.01627 0.01686 0.01284 D5 -1.89931 -0.00133 0.00000 -0.02900 -0.02916 -1.92847 D6 2.69015 0.00029 0.00000 0.04376 0.04408 2.73423 D7 -0.00059 -0.00017 0.00000 0.02065 0.02071 0.02012 D8 -2.93200 -0.00071 0.00000 0.01996 0.01979 -2.91221 D9 2.92075 0.00081 0.00000 0.02824 0.02864 2.94939 D10 -0.01065 0.00028 0.00000 0.02755 0.02772 0.01706 D11 -0.82860 0.00112 0.00000 0.12963 0.13263 -0.69596 D12 -2.94579 0.00075 0.00000 0.11557 0.11769 -2.82809 D13 1.32203 0.00100 0.00000 0.12732 0.12845 1.45048 D14 -2.95865 -0.00005 0.00000 0.08505 0.08677 -2.87188 D15 1.20735 -0.00041 0.00000 0.07100 0.07183 1.27918 D16 -0.80801 -0.00017 0.00000 0.08274 0.08258 -0.72543 D17 1.33223 -0.00086 0.00000 0.11002 0.11045 1.44268 D18 -0.78496 -0.00122 0.00000 0.09596 0.09551 -0.68945 D19 -2.80032 -0.00098 0.00000 0.10771 0.10627 -2.69405 D20 -3.00144 -0.00031 0.00000 0.00942 0.00927 -2.99217 D21 -0.07237 0.00033 0.00000 0.00842 0.00851 -0.06386 D22 -1.07001 -0.00058 0.00000 0.00134 0.00119 -1.06882 D23 1.85905 0.00005 0.00000 0.00034 0.00043 1.85949 D24 0.56390 0.00271 0.00000 0.02377 0.02315 0.58705 D25 -2.79022 0.00334 0.00000 0.02276 0.02239 -2.76783 D26 -3.14127 0.00014 0.00000 0.10887 0.10790 -3.03337 D27 -1.13116 0.00039 0.00000 0.10496 0.10461 -1.02655 D28 0.99837 0.00065 0.00000 0.11442 0.11241 1.11077 D29 -0.96285 -0.00105 0.00000 0.09163 0.09122 -0.87164 D30 1.04725 -0.00079 0.00000 0.08772 0.08793 1.13518 D31 -3.10641 -0.00053 0.00000 0.09718 0.09573 -3.01068 D32 1.04638 -0.00050 0.00000 0.09017 0.09031 1.13669 D33 3.05648 -0.00025 0.00000 0.08626 0.08703 -3.13968 D34 -1.09718 0.00001 0.00000 0.09572 0.09482 -1.00235 D35 -0.09356 -0.00104 0.00000 -0.14513 -0.14409 -0.23765 D36 1.67686 0.00038 0.00000 -0.12736 -0.12682 1.55004 D37 -1.94197 0.00071 0.00000 -0.09208 -0.09069 -2.03266 D38 -1.89081 -0.00130 0.00000 -0.12637 -0.12586 -2.01667 D39 -0.12038 0.00012 0.00000 -0.10860 -0.10859 -0.22897 D40 2.54397 0.00044 0.00000 -0.07332 -0.07246 2.47151 D41 1.72316 0.00035 0.00000 -0.13247 -0.13281 1.59035 D42 -2.78961 0.00177 0.00000 -0.11470 -0.11554 -2.90514 D43 -0.12525 0.00209 0.00000 -0.07942 -0.07941 -0.20466 Item Value Threshold Converged? Maximum Force 0.011237 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.270191 0.001800 NO RMS Displacement 0.077044 0.001200 NO Predicted change in Energy=-2.266732D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.141564 0.531447 -0.038252 2 6 0 1.521359 0.498377 0.052172 3 6 0 0.161787 2.945068 -0.103531 4 6 0 -0.540971 1.752689 -0.104192 5 1 0 -0.438364 -0.388080 0.144592 6 1 0 -1.632390 1.751082 0.045686 7 1 0 -0.366384 3.905475 -0.013802 8 1 0 2.032747 -0.445156 0.293428 9 6 0 1.098271 2.709959 1.827824 10 1 0 1.512832 3.728296 1.769877 11 1 0 0.138176 2.630727 2.359866 12 6 0 1.930225 1.608089 1.759230 13 1 0 2.974105 1.728342 1.432714 14 1 0 1.740289 0.723502 2.382224 15 1 0 2.168607 1.225556 -0.458022 16 1 0 1.152018 3.016011 -0.584466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383149 0.000000 3 C 2.414588 2.803386 0.000000 4 C 1.400584 2.418874 1.384066 0.000000 5 H 1.102397 2.152873 3.395824 2.157617 0.000000 6 H 2.154407 3.393441 2.160310 1.101663 2.451835 7 H 3.412137 3.895669 1.099726 2.161745 4.297079 8 H 2.154144 1.099990 3.892516 3.407733 2.476247 9 C 3.023812 2.867584 2.159262 2.708536 3.846084 10 H 3.920401 3.658272 2.438939 3.410757 4.836659 11 H 3.187155 3.433010 2.483484 2.702549 3.788539 12 C 2.754888 2.076699 2.895645 3.098396 3.493130 13 H 3.408752 2.351422 3.427769 3.836461 4.217043 14 H 2.907148 2.351118 3.688631 3.527837 3.314987 15 H 2.183322 1.099098 2.666404 2.782962 3.124622 16 H 2.737229 2.623013 1.103126 2.166300 3.827359 6 7 8 9 10 6 H 0.000000 7 H 2.499544 0.000000 8 H 4.279961 4.977771 0.000000 9 C 3.398819 2.639330 3.630753 0.000000 10 H 4.095684 2.596990 4.457344 1.101013 0.000000 11 H 3.043700 2.741143 4.161805 1.100512 1.855377 12 C 3.955870 3.700816 2.524857 1.382378 2.160927 13 H 4.810838 4.241602 2.628350 2.153703 2.499763 14 H 4.229692 4.505992 2.411299 2.159990 3.074978 15 H 3.870075 3.715572 1.836957 2.928167 3.414276 16 H 3.122509 1.849959 3.677778 2.432221 2.486054 11 12 13 14 15 11 H 0.000000 12 C 2.148951 0.000000 13 H 3.117114 1.100345 0.000000 14 H 2.490938 1.098495 1.852991 0.000000 15 H 3.746684 2.262601 2.115775 2.915906 0.000000 16 H 3.137739 2.842667 3.007841 3.795116 2.062807 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.119258 -0.905537 -0.298274 2 6 0 0.098907 -1.447105 0.462443 3 6 0 0.641286 1.301721 0.556004 4 6 0 1.384685 0.469200 -0.262473 5 1 0 1.593974 -1.514402 -1.085171 6 1 0 2.046509 0.894755 -1.033545 7 1 0 0.747371 2.394137 0.486921 8 1 0 -0.224907 -2.483678 0.287409 9 6 0 -1.282837 0.930389 -0.350789 10 1 0 -1.747889 1.705396 0.277954 11 1 0 -0.957417 1.274198 -1.344280 12 6 0 -1.586142 -0.404641 -0.159294 13 1 0 -2.119122 -0.721195 0.749820 14 1 0 -1.692139 -1.083252 -1.016583 15 1 0 -0.158968 -1.074282 1.463702 16 1 0 0.261639 0.944163 1.528068 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4278344 3.8134199 2.4570528 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 142.2108501593 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993906 0.007499 -0.000471 0.109975 Ang= 12.66 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(RAM1) = 0.114522543506 A.U. after 14 cycles NFock= 13 Conv=0.42D-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 -0.000780517 0.003441022 0.003515414 2 6 0.002285070 -0.003984175 -0.001034113 3 6 -0.000781033 -0.000495219 0.000928468 4 6 0.004488659 -0.000348375 0.002899694 5 1 0.000285760 0.000494678 -0.001314820 6 1 0.000220920 0.000557432 -0.001907282 7 1 0.000301014 -0.001474411 0.002093215 8 1 -0.001008822 -0.001297879 -0.000629977 9 6 -0.001780746 0.002210080 -0.001316021 10 1 -0.001384415 -0.001291175 -0.004700429 11 1 0.000456411 0.000693890 -0.000340870 12 6 -0.000158001 -0.000597999 0.000734978 13 1 0.002376311 0.002304033 0.004478466 14 1 -0.001855360 -0.000972088 0.000304876 15 1 -0.001803161 0.000338932 -0.006507839 16 1 -0.000862088 0.000421255 0.002796240 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507839 RMS 0.002142376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007121430 RMS 0.001861517 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11852 -0.00528 0.00968 0.01168 0.01586 Eigenvalues --- 0.01704 0.01994 0.02219 0.02511 0.02801 Eigenvalues --- 0.02951 0.03399 0.03686 0.04021 0.04444 Eigenvalues --- 0.04822 0.05109 0.05538 0.06028 0.06382 Eigenvalues --- 0.06634 0.06992 0.08259 0.09936 0.10407 Eigenvalues --- 0.10993 0.14846 0.18178 0.37495 0.38792 Eigenvalues --- 0.38961 0.39092 0.39162 0.40223 0.41202 Eigenvalues --- 0.41625 0.42274 0.42656 0.44071 0.55116 Eigenvalues --- 0.71462 0.79706 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 -0.60823 -0.56530 0.18282 0.16234 0.15260 R7 D6 R14 D3 R1 1 0.14866 -0.14800 0.14572 -0.13768 0.13038 RFO step: Lambda0=2.569438978D-05 Lambda=-5.86915813D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.798 Iteration 1 RMS(Cart)= 0.09321598 RMS(Int)= 0.00400241 Iteration 2 RMS(Cart)= 0.00492316 RMS(Int)= 0.00132792 Iteration 3 RMS(Cart)= 0.00001081 RMS(Int)= 0.00132789 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00132789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61377 -0.00056 0.00000 -0.00001 0.00157 2.61535 R2 2.64672 -0.00182 0.00000 0.00726 0.00760 2.65432 R3 2.08323 -0.00078 0.00000 0.00020 0.00020 2.08343 R4 2.07868 0.00051 0.00000 -0.00261 -0.00261 2.07607 R5 3.92439 0.00630 0.00000 0.18992 0.19022 4.11461 R6 2.07699 0.00218 0.00000 0.00468 0.00468 2.08168 R7 2.61551 -0.00342 0.00000 -0.02600 -0.02722 2.58828 R8 2.07818 -0.00126 0.00000 -0.00140 -0.00140 2.07678 R9 4.08041 -0.00712 0.00000 -0.11064 -0.11090 3.96951 R10 2.08461 -0.00197 0.00000 -0.00556 -0.00556 2.07905 R11 2.08184 -0.00048 0.00000 0.00128 0.00128 2.08312 R12 2.08061 -0.00147 0.00000 -0.00295 -0.00295 2.07766 R13 2.07967 -0.00061 0.00000 -0.00143 -0.00143 2.07823 R14 2.61232 0.00166 0.00000 -0.00817 -0.00896 2.60335 R15 2.07935 0.00118 0.00000 0.00054 0.00054 2.07989 R16 2.07586 0.00128 0.00000 0.00168 0.00168 2.07753 A1 2.10606 0.00170 0.00000 0.02431 0.02624 2.13230 A2 2.08748 -0.00027 0.00000 0.00102 -0.00018 2.08730 A3 2.07003 -0.00116 0.00000 -0.01859 -0.02003 2.05000 A4 2.09280 0.00048 0.00000 0.00493 0.00480 2.09760 A5 1.81045 -0.00441 0.00000 -0.09262 -0.09352 1.71693 A6 2.14278 -0.00259 0.00000 -0.04440 -0.04188 2.10089 A7 1.75844 0.00229 0.00000 0.04559 0.04614 1.80458 A8 1.97745 0.00099 0.00000 0.03428 0.03174 2.00920 A9 1.48277 0.00539 0.00000 0.07056 0.06804 1.55081 A10 2.10429 0.00036 0.00000 -0.00583 -0.00606 2.09823 A11 1.69798 -0.00174 0.00000 -0.04811 -0.05046 1.64752 A12 2.10712 0.00067 0.00000 0.02439 0.02404 2.13116 A13 1.80329 -0.00056 0.00000 -0.01071 -0.00966 1.79363 A14 1.99383 0.00014 0.00000 -0.00044 -0.00073 1.99310 A15 1.57844 -0.00040 0.00000 0.02063 0.02129 1.59972 A16 2.09871 0.00222 0.00000 0.01631 0.01530 2.11401 A17 2.06589 -0.00026 0.00000 -0.00665 -0.00632 2.05957 A18 2.09927 -0.00187 0.00000 -0.00731 -0.00684 2.09243 A19 1.58632 -0.00276 0.00000 -0.05538 -0.05381 1.53251 A20 1.63273 -0.00170 0.00000 0.01788 0.02084 1.65356 A21 1.87908 0.00279 0.00000 0.00074 -0.00451 1.87457 A22 2.00481 0.00018 0.00000 -0.00271 -0.00295 2.00187 A23 2.10367 0.00067 0.00000 0.01358 0.01368 2.11735 A24 2.08477 -0.00019 0.00000 0.00476 0.00464 2.08941 A25 1.92648 -0.00185 0.00000 -0.00851 -0.01293 1.91355 A26 1.57205 0.00316 0.00000 0.07933 0.08193 1.65399 A27 1.57263 0.00072 0.00000 -0.06265 -0.06187 1.51076 A28 2.09273 -0.00089 0.00000 -0.00982 -0.01090 2.08183 A29 2.10559 -0.00038 0.00000 0.00246 0.00252 2.10811 A30 2.00460 0.00055 0.00000 0.00499 0.00633 2.01094 D1 2.94000 0.00096 0.00000 0.00560 0.00492 2.94492 D2 0.99870 0.00100 0.00000 0.01210 0.01093 1.00963 D3 -0.62179 -0.00198 0.00000 -0.00095 -0.00226 -0.62405 D4 0.01284 -0.00034 0.00000 -0.02849 -0.02856 -0.01572 D5 -1.92847 -0.00031 0.00000 -0.02200 -0.02255 -1.95102 D6 2.73423 -0.00329 0.00000 -0.03505 -0.03574 2.69849 D7 0.02012 -0.00209 0.00000 -0.08051 -0.08043 -0.06032 D8 -2.91221 -0.00234 0.00000 -0.09217 -0.09133 -3.00354 D9 2.94939 -0.00070 0.00000 -0.04444 -0.04539 2.90400 D10 0.01706 -0.00094 0.00000 -0.05610 -0.05629 -0.03922 D11 -0.69596 0.00054 0.00000 0.12641 0.12469 -0.57127 D12 -2.82809 0.00056 0.00000 0.10427 0.10265 -2.72544 D13 1.45048 0.00000 0.00000 0.09921 0.09938 1.54986 D14 -2.87188 0.00079 0.00000 0.13847 0.13850 -2.73338 D15 1.27918 0.00080 0.00000 0.11633 0.11646 1.39564 D16 -0.72543 0.00025 0.00000 0.11127 0.11318 -0.61225 D17 1.44268 -0.00109 0.00000 0.09239 0.08996 1.53264 D18 -0.68945 -0.00108 0.00000 0.07025 0.06792 -0.62152 D19 -2.69405 -0.00163 0.00000 0.06519 0.06465 -2.62941 D20 -2.99217 0.00127 0.00000 0.01323 0.01415 -2.97802 D21 -0.06386 0.00172 0.00000 0.02527 0.02537 -0.03849 D22 -1.06882 -0.00046 0.00000 -0.03437 -0.03237 -1.10118 D23 1.85949 0.00000 0.00000 -0.02234 -0.02114 1.83835 D24 0.58705 -0.00187 0.00000 -0.03494 -0.03487 0.55219 D25 -2.76783 -0.00141 0.00000 -0.02291 -0.02364 -2.79146 D26 -3.03337 0.00004 0.00000 0.13742 0.13682 -2.89655 D27 -1.02655 -0.00007 0.00000 0.13133 0.13028 -0.89627 D28 1.11077 -0.00022 0.00000 0.14416 0.14283 1.25360 D29 -0.87164 -0.00040 0.00000 0.10995 0.11041 -0.76123 D30 1.13518 -0.00051 0.00000 0.10387 0.10388 1.23906 D31 -3.01068 -0.00066 0.00000 0.11670 0.11642 -2.89426 D32 1.13669 -0.00043 0.00000 0.11369 0.11404 1.25073 D33 -3.13968 -0.00054 0.00000 0.10761 0.10750 -3.03217 D34 -1.00235 -0.00069 0.00000 0.12044 0.12005 -0.88230 D35 -0.23765 -0.00018 0.00000 -0.15407 -0.15548 -0.39313 D36 1.55004 0.00211 0.00000 -0.06479 -0.06639 1.48365 D37 -2.03266 0.00038 0.00000 -0.06977 -0.07016 -2.10282 D38 -2.01667 0.00109 0.00000 -0.09171 -0.09152 -2.10819 D39 -0.22897 0.00339 0.00000 -0.00243 -0.00243 -0.23140 D40 2.47151 0.00165 0.00000 -0.00741 -0.00620 2.46531 D41 1.59035 -0.00053 0.00000 -0.12906 -0.13028 1.46007 D42 -2.90514 0.00176 0.00000 -0.03978 -0.04119 -2.94634 D43 -0.20466 0.00003 0.00000 -0.04476 -0.04496 -0.24962 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.001862 0.000300 NO Maximum Displacement 0.346609 0.001800 NO RMS Displacement 0.093437 0.001200 NO Predicted change in Energy=-3.667300D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.147122 0.543305 0.009326 2 6 0 1.525798 0.422238 0.011028 3 6 0 0.224423 2.956024 -0.093205 4 6 0 -0.494059 1.790055 -0.076825 5 1 0 -0.476747 -0.333721 0.248342 6 1 0 -1.587352 1.820435 0.060811 7 1 0 -0.289330 3.923598 -0.005878 8 1 0 1.995623 -0.538195 0.263562 9 6 0 1.023734 2.679622 1.829583 10 1 0 1.329414 3.735509 1.808317 11 1 0 0.050621 2.492461 2.306533 12 6 0 1.950967 1.663988 1.748319 13 1 0 2.981719 1.899340 1.442465 14 1 0 1.837432 0.749144 2.347328 15 1 0 2.145196 1.100118 -0.597490 16 1 0 1.229308 3.017463 -0.536872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383983 0.000000 3 C 2.416133 2.850353 0.000000 4 C 1.404607 2.440997 1.369660 0.000000 5 H 1.102505 2.153597 3.380934 2.148595 0.000000 6 H 2.154555 3.413083 2.143784 1.102340 2.430843 7 H 3.408386 3.943919 1.098985 2.144517 4.269018 8 H 2.156672 1.098609 3.933701 3.425658 2.480857 9 C 2.940345 2.941936 2.100574 2.594112 3.719140 10 H 3.850240 3.774464 2.333322 3.265518 4.717454 11 H 3.014246 3.425100 2.450274 2.543708 3.535757 12 C 2.744793 2.177359 2.835758 3.053720 3.483471 13 H 3.453644 2.520029 3.328295 3.794895 4.286430 14 H 2.892365 2.379555 3.664468 3.520777 3.306625 15 H 2.161149 1.101575 2.718098 2.777188 3.105786 16 H 2.755161 2.668950 1.100186 2.165218 3.841565 6 7 8 9 10 6 H 0.000000 7 H 2.472368 0.000000 8 H 4.294409 5.020080 0.000000 9 C 3.268719 2.576923 3.708279 0.000000 10 H 3.902410 2.438650 4.592891 1.099450 0.000000 11 H 2.859693 2.740614 4.140247 1.099754 1.851674 12 C 3.923246 3.633452 2.656334 1.377634 2.163591 13 H 4.774055 4.110363 2.881627 2.142990 2.497093 14 H 4.254993 4.487522 2.454455 2.157987 3.076848 15 H 3.857995 3.774780 1.856839 3.105349 3.660422 16 H 3.118281 1.846428 3.724331 2.399272 2.454694 11 12 13 14 15 11 H 0.000000 12 C 2.146925 0.000000 13 H 3.112835 1.100630 0.000000 14 H 2.496700 1.099382 1.857719 0.000000 15 H 3.841772 2.420433 2.345196 2.981586 0.000000 16 H 3.122480 2.752233 2.870352 3.719368 2.125732 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.300803 -0.523833 -0.343288 2 6 0 0.595971 -1.414618 0.447359 3 6 0 0.190849 1.402519 0.602686 4 6 0 1.125906 0.866178 -0.242284 5 1 0 1.894252 -0.901136 -1.192392 6 1 0 1.620188 1.505857 -0.991717 7 1 0 -0.042030 2.475713 0.560381 8 1 0 0.615955 -2.489476 0.221039 9 6 0 -1.442420 0.533510 -0.392134 10 1 0 -2.094417 1.218063 0.169184 11 1 0 -1.145253 0.894671 -1.387481 12 6 0 -1.419206 -0.816924 -0.120722 13 1 0 -1.888590 -1.188506 0.802854 14 1 0 -1.337140 -1.552863 -0.933311 15 1 0 0.353062 -1.161036 1.491466 16 1 0 -0.087454 0.917720 1.550275 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3204190 3.9146585 2.4955203 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 142.3737800265 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.988588 -0.008264 -0.002203 -0.150400 Ang= -17.33 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(RAM1) = 0.114924430950 A.U. after 14 cycles NFock= 13 Conv=0.59D-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 0.006283513 -0.002461552 -0.000002258 2 6 -0.011256279 0.002629369 -0.005237761 3 6 0.000910888 0.009267340 -0.005062385 4 6 -0.003294994 -0.012257945 -0.001767786 5 1 0.000581678 -0.000154734 0.000018881 6 1 0.000021282 -0.000184647 -0.000628454 7 1 -0.000493254 0.000551595 0.000370895 8 1 0.000011510 0.001198363 0.001003588 9 6 0.003869737 0.001016253 0.005590630 10 1 0.001189552 0.000411655 -0.002124513 11 1 0.000120355 0.000484329 0.002229126 12 6 0.002538953 0.002002153 0.004564569 13 1 -0.000656611 -0.001665193 -0.000640360 14 1 -0.001583859 -0.001088681 -0.002789772 15 1 0.000919125 0.000608157 0.003848578 16 1 0.000838403 -0.000356463 0.000627021 ------------------------------------------------------------------- Cartesian Forces: Max 0.012257945 RMS 0.003562839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011015669 RMS 0.002186354 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11746 -0.00187 0.00983 0.01187 0.01578 Eigenvalues --- 0.01768 0.01962 0.02217 0.02540 0.02815 Eigenvalues --- 0.02973 0.03398 0.03689 0.04024 0.04434 Eigenvalues --- 0.04789 0.05210 0.05871 0.06049 0.06483 Eigenvalues --- 0.06884 0.07014 0.08244 0.10300 0.10496 Eigenvalues --- 0.11048 0.14478 0.18065 0.37699 0.38791 Eigenvalues --- 0.38967 0.39091 0.39159 0.40147 0.41195 Eigenvalues --- 0.41616 0.42277 0.42674 0.44193 0.54566 Eigenvalues --- 0.70950 0.78892 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 -0.59295 -0.57968 0.18716 0.16528 0.15805 R14 R7 D6 D3 R1 1 0.14828 0.14707 -0.14498 -0.14065 0.13323 RFO step: Lambda0=2.107668342D-04 Lambda=-3.47754549D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09380062 RMS(Int)= 0.00457388 Iteration 2 RMS(Cart)= 0.00568719 RMS(Int)= 0.00161541 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00161540 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00161540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61535 -0.00862 0.00000 0.00001 0.00042 2.61577 R2 2.65432 -0.00267 0.00000 -0.00712 -0.00609 2.64824 R3 2.08343 -0.00020 0.00000 -0.00028 -0.00028 2.08315 R4 2.07607 -0.00081 0.00000 0.00148 0.00148 2.07755 R5 4.11461 0.00113 0.00000 -0.06591 -0.06606 4.04856 R6 2.08168 -0.00123 0.00000 -0.00128 -0.00128 2.08039 R7 2.58828 0.01102 0.00000 0.01285 0.01351 2.60180 R8 2.07678 0.00075 0.00000 0.00042 0.00042 2.07720 R9 3.96951 0.00696 0.00000 0.02502 0.02443 3.99394 R10 2.07905 0.00049 0.00000 0.00166 0.00166 2.08071 R11 2.08312 -0.00010 0.00000 -0.00070 -0.00070 2.08242 R12 2.07766 0.00077 0.00000 0.00120 0.00120 2.07886 R13 2.07823 0.00078 0.00000 0.00025 0.00025 2.07849 R14 2.60335 -0.00032 0.00000 0.00877 0.00778 2.61113 R15 2.07989 -0.00079 0.00000 0.00010 0.00010 2.07998 R16 2.07753 -0.00045 0.00000 0.00029 0.00029 2.07782 A1 2.13230 -0.00157 0.00000 -0.00714 -0.00779 2.12450 A2 2.08730 0.00017 0.00000 -0.00205 -0.00175 2.08555 A3 2.05000 0.00137 0.00000 0.00756 0.00768 2.05768 A4 2.09760 -0.00191 0.00000 -0.00576 -0.00509 2.09251 A5 1.71693 0.00648 0.00000 0.01974 0.01670 1.73363 A6 2.10089 0.00197 0.00000 0.01743 0.01733 2.11822 A7 1.80458 -0.00275 0.00000 -0.02290 -0.02080 1.78378 A8 2.00920 0.00036 0.00000 -0.00937 -0.00962 1.99958 A9 1.55081 -0.00492 0.00000 -0.00194 -0.00206 1.54875 A10 2.09823 0.00082 0.00000 0.00016 0.00041 2.09864 A11 1.64752 0.00319 0.00000 0.04873 0.04534 1.69286 A12 2.13116 -0.00151 0.00000 -0.01163 -0.01129 2.11987 A13 1.79363 -0.00083 0.00000 -0.00925 -0.00689 1.78675 A14 1.99310 0.00053 0.00000 0.00398 0.00355 1.99665 A15 1.59972 -0.00229 0.00000 -0.02305 -0.02283 1.57689 A16 2.11401 -0.00185 0.00000 -0.00225 -0.00271 2.11130 A17 2.05957 0.00070 0.00000 0.00297 0.00294 2.06251 A18 2.09243 0.00115 0.00000 -0.00021 0.00006 2.09249 A19 1.53251 0.00081 0.00000 0.02504 0.02873 1.56124 A20 1.65356 0.00222 0.00000 -0.04268 -0.03979 1.61377 A21 1.87457 -0.00324 0.00000 0.03692 0.02929 1.90387 A22 2.00187 0.00023 0.00000 0.00454 0.00440 2.00627 A23 2.11735 0.00054 0.00000 -0.01173 -0.01219 2.10516 A24 2.08941 -0.00056 0.00000 -0.00126 -0.00018 2.08923 A25 1.91355 0.00013 0.00000 0.01638 0.00902 1.92257 A26 1.65399 -0.00130 0.00000 -0.05614 -0.05349 1.60050 A27 1.51076 -0.00101 0.00000 0.04453 0.04785 1.55861 A28 2.08183 0.00049 0.00000 0.00459 0.00528 2.08711 A29 2.10811 0.00064 0.00000 -0.00451 -0.00495 2.10316 A30 2.01094 -0.00024 0.00000 -0.00249 -0.00207 2.00887 D1 2.94492 -0.00028 0.00000 -0.00040 -0.00183 2.94310 D2 1.00963 -0.00060 0.00000 0.01627 0.01415 1.02377 D3 -0.62405 0.00095 0.00000 0.00356 0.00298 -0.62107 D4 -0.01572 -0.00024 0.00000 0.00952 0.00920 -0.00652 D5 -1.95102 -0.00056 0.00000 0.02620 0.02518 -1.92584 D6 2.69849 0.00099 0.00000 0.01349 0.01402 2.71250 D7 -0.06032 0.00021 0.00000 0.04133 0.04147 -0.01885 D8 -3.00354 0.00007 0.00000 0.03847 0.03974 -2.96380 D9 2.90400 0.00006 0.00000 0.03070 0.02971 2.93370 D10 -0.03922 -0.00007 0.00000 0.02784 0.02797 -0.01125 D11 -0.57127 -0.00134 0.00000 -0.16779 -0.16797 -0.73924 D12 -2.72544 -0.00130 0.00000 -0.15131 -0.15150 -2.87694 D13 1.54986 -0.00103 0.00000 -0.15320 -0.15232 1.39754 D14 -2.73338 -0.00085 0.00000 -0.16145 -0.16172 -2.89510 D15 1.39564 -0.00081 0.00000 -0.14497 -0.14525 1.25039 D16 -0.61225 -0.00053 0.00000 -0.14686 -0.14607 -0.75832 D17 1.53264 0.00028 0.00000 -0.14918 -0.14958 1.38306 D18 -0.62152 0.00032 0.00000 -0.13270 -0.13311 -0.75463 D19 -2.62941 0.00060 0.00000 -0.13459 -0.13394 -2.76334 D20 -2.97802 -0.00029 0.00000 -0.00077 0.00088 -2.97714 D21 -0.03849 -0.00021 0.00000 0.00250 0.00295 -0.03553 D22 -1.10118 0.00096 0.00000 0.01924 0.02206 -1.07912 D23 1.83835 0.00104 0.00000 0.02251 0.02414 1.86249 D24 0.55219 0.00008 0.00000 0.02136 0.02184 0.57402 D25 -2.79146 0.00016 0.00000 0.02463 0.02391 -2.76755 D26 -2.89655 -0.00196 0.00000 -0.17024 -0.16979 -3.06635 D27 -0.89627 -0.00168 0.00000 -0.16367 -0.16381 -1.06008 D28 1.25360 -0.00232 0.00000 -0.17212 -0.17281 1.08079 D29 -0.76123 -0.00028 0.00000 -0.15681 -0.15623 -0.91746 D30 1.23906 0.00000 0.00000 -0.15023 -0.15025 1.08881 D31 -2.89426 -0.00064 0.00000 -0.15868 -0.15925 -3.05351 D32 1.25073 -0.00045 0.00000 -0.16006 -0.15924 1.09149 D33 -3.03217 -0.00017 0.00000 -0.15349 -0.15326 3.09775 D34 -0.88230 -0.00082 0.00000 -0.16193 -0.16226 -1.04456 D35 -0.39313 0.00036 0.00000 0.19778 0.19857 -0.19457 D36 1.48365 -0.00093 0.00000 0.14038 0.13983 1.62347 D37 -2.10282 0.00126 0.00000 0.13364 0.13492 -1.96790 D38 -2.10819 0.00127 0.00000 0.14714 0.14862 -1.95957 D39 -0.23140 -0.00002 0.00000 0.08974 0.08988 -0.14153 D40 2.46531 0.00217 0.00000 0.08300 0.08497 2.55029 D41 1.46007 0.00065 0.00000 0.16902 0.16853 1.62860 D42 -2.94634 -0.00065 0.00000 0.11163 0.10979 -2.83654 D43 -0.24962 0.00154 0.00000 0.10488 0.10489 -0.14473 Item Value Threshold Converged? Maximum Force 0.011016 0.000450 NO RMS Force 0.002186 0.000300 NO Maximum Displacement 0.342793 0.001800 NO RMS Displacement 0.093377 0.001200 NO Predicted change in Energy=-2.690232D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164696 0.530425 -0.021813 2 6 0 1.547324 0.470017 0.004917 3 6 0 0.165846 2.947365 -0.081476 4 6 0 -0.518613 1.752756 -0.075457 5 1 0 -0.422351 -0.380128 0.181791 6 1 0 -1.609933 1.745878 0.077218 7 1 0 -0.376441 3.896726 0.032060 8 1 0 2.049885 -0.480521 0.234211 9 6 0 1.089016 2.724539 1.806643 10 1 0 1.510509 3.735890 1.708148 11 1 0 0.121199 2.673860 2.326758 12 6 0 1.910704 1.613985 1.779511 13 1 0 2.975106 1.731665 1.525152 14 1 0 1.670861 0.727379 2.383981 15 1 0 2.163273 1.189786 -0.555896 16 1 0 1.152792 3.041760 -0.560402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384205 0.000000 3 C 2.417676 2.837815 0.000000 4 C 1.401386 2.433100 1.376812 0.000000 5 H 1.102355 2.152591 3.389321 2.150497 0.000000 6 H 2.153240 3.406071 2.149918 1.101969 2.437455 7 H 3.409944 3.929878 1.099206 2.151367 4.279721 8 H 2.154414 1.099394 3.924240 3.417690 2.474829 9 C 3.001959 2.922180 2.113501 2.659161 3.816193 10 H 3.883167 3.683514 2.373319 3.351329 4.796594 11 H 3.179935 3.504525 2.424126 2.651118 3.771361 12 C 2.732657 2.142403 2.878490 3.059698 3.460107 13 H 3.425564 2.437506 3.457039 3.842977 4.219834 14 H 2.845202 2.396131 3.643060 3.448773 3.233844 15 H 2.171246 1.100896 2.702567 2.782134 3.113561 16 H 2.751948 2.662536 1.101065 2.165710 3.839433 6 7 8 9 10 6 H 0.000000 7 H 2.479857 0.000000 8 H 4.286697 5.008815 0.000000 9 C 3.351569 2.582776 3.697056 0.000000 10 H 4.044409 2.528976 4.499060 1.100086 0.000000 11 H 2.986369 2.647393 4.248376 1.099889 1.854931 12 C 3.912811 3.673627 2.606583 1.381753 2.160493 13 H 4.808253 4.260244 2.723295 2.149970 2.489065 14 H 4.137887 4.446093 2.494834 2.158822 3.087653 15 H 3.866155 3.758107 1.851230 3.015143 3.469098 16 H 3.117454 1.849469 3.720571 2.389059 2.399187 11 12 13 14 15 11 H 0.000000 12 C 2.150615 0.000000 13 H 3.110480 1.100680 0.000000 14 H 2.488677 1.099536 1.856673 0.000000 15 H 3.831740 2.387019 2.298580 3.016483 0.000000 16 H 3.087917 2.843970 3.063774 3.780760 2.109715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.247596 -0.682916 -0.314949 2 6 0 0.405735 -1.441926 0.479530 3 6 0 0.372469 1.394589 0.558715 4 6 0 1.239861 0.717694 -0.268967 5 1 0 1.810578 -1.169149 -1.128468 6 1 0 1.804396 1.266686 -1.039839 7 1 0 0.265813 2.485459 0.475762 8 1 0 0.299175 -2.519851 0.291406 9 6 0 -1.418738 0.696361 -0.319318 10 1 0 -1.991554 1.351876 0.353266 11 1 0 -1.168250 1.137794 -1.295100 12 6 0 -1.481977 -0.677419 -0.185271 13 1 0 -2.001440 -1.115555 0.680577 14 1 0 -1.418827 -1.327935 -1.069477 15 1 0 0.145315 -1.127802 1.502017 16 1 0 0.065118 0.980184 1.531416 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3442984 3.8760287 2.4660703 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 142.1984079128 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998405 0.002655 -0.000121 0.056390 Ang= 6.47 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(RAM1) = 0.112514393664 A.U. after 14 cycles NFock= 13 Conv=0.55D-08 -V/T= 1.0053 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 0.003775851 0.000003170 0.001061676 2 6 -0.006003020 0.000426047 -0.002043445 3 6 0.000426551 0.003972584 -0.002205645 4 6 0.000332988 -0.005918886 0.000025380 5 1 0.000338977 -0.000039027 -0.000364518 6 1 -0.000007393 0.000052417 -0.000863397 7 1 -0.000098905 -0.000147938 0.000719570 8 1 -0.000227935 0.000643120 0.000448855 9 6 0.001677721 -0.000396904 0.002361455 10 1 0.000274428 -0.000315737 -0.001927606 11 1 0.000250420 0.000397221 0.001020885 12 6 0.001055666 0.001822228 0.001377642 13 1 -0.000313078 -0.000468164 0.000224167 14 1 -0.001232285 -0.000461197 -0.001792965 15 1 -0.000434466 0.000525852 0.001331298 16 1 0.000184478 -0.000094785 0.000626648 ------------------------------------------------------------------- Cartesian Forces: Max 0.006003020 RMS 0.001719898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005668818 RMS 0.001012096 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11767 0.00169 0.00903 0.01183 0.01392 Eigenvalues --- 0.01606 0.01791 0.02166 0.02529 0.02825 Eigenvalues --- 0.02950 0.03413 0.03690 0.04038 0.04454 Eigenvalues --- 0.04804 0.05240 0.05903 0.06141 0.06503 Eigenvalues --- 0.06995 0.07065 0.08250 0.10369 0.10934 Eigenvalues --- 0.11126 0.15452 0.18157 0.37812 0.38799 Eigenvalues --- 0.38971 0.39093 0.39163 0.40236 0.41201 Eigenvalues --- 0.41627 0.42282 0.42684 0.44243 0.55329 Eigenvalues --- 0.71535 0.79965 Eigenvectors required to have negative eigenvalues: R9 R5 D42 D25 D24 1 -0.58845 -0.58643 0.18336 0.16690 0.15988 R7 R14 D6 D3 R1 1 0.15157 0.14797 -0.14210 -0.13749 0.13010 RFO step: Lambda0=2.050377486D-05 Lambda=-1.21231854D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04575150 RMS(Int)= 0.00116080 Iteration 2 RMS(Cart)= 0.00136786 RMS(Int)= 0.00027378 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00027378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61577 -0.00567 0.00000 -0.00667 -0.00656 2.60921 R2 2.64824 -0.00238 0.00000 -0.00487 -0.00477 2.64347 R3 2.08315 -0.00022 0.00000 -0.00018 -0.00018 2.08297 R4 2.07755 -0.00057 0.00000 -0.00121 -0.00121 2.07635 R5 4.04856 0.00020 0.00000 -0.00687 -0.00682 4.04174 R6 2.08039 -0.00058 0.00000 -0.00157 -0.00157 2.07882 R7 2.60180 0.00399 0.00000 0.01424 0.01424 2.61603 R8 2.07720 0.00000 0.00000 -0.00149 -0.00149 2.07571 R9 3.99394 0.00157 0.00000 -0.00562 -0.00575 3.98819 R10 2.08071 -0.00012 0.00000 -0.00114 -0.00114 2.07957 R11 2.08242 -0.00011 0.00000 -0.00067 -0.00067 2.08175 R12 2.07886 -0.00001 0.00000 0.00007 0.00007 2.07893 R13 2.07849 0.00024 0.00000 -0.00016 -0.00016 2.07833 R14 2.61113 -0.00137 0.00000 -0.00080 -0.00090 2.61023 R15 2.07998 -0.00040 0.00000 -0.00182 -0.00182 2.07816 R16 2.07782 -0.00034 0.00000 -0.00026 -0.00026 2.07756 A1 2.12450 -0.00079 0.00000 -0.00617 -0.00620 2.11830 A2 2.08555 0.00015 0.00000 0.00235 0.00232 2.08786 A3 2.05768 0.00068 0.00000 0.00620 0.00615 2.06383 A4 2.09251 -0.00078 0.00000 0.00164 0.00164 2.09415 A5 1.73363 0.00262 0.00000 0.00762 0.00718 1.74081 A6 2.11822 0.00046 0.00000 0.00535 0.00540 2.12362 A7 1.78378 -0.00108 0.00000 -0.00993 -0.00959 1.77419 A8 1.99958 0.00044 0.00000 0.00043 0.00023 1.99981 A9 1.54875 -0.00194 0.00000 -0.01689 -0.01690 1.53185 A10 2.09864 0.00039 0.00000 0.00128 0.00148 2.10013 A11 1.69286 0.00101 0.00000 0.03498 0.03442 1.72728 A12 2.11987 -0.00052 0.00000 -0.00399 -0.00369 2.11618 A13 1.78675 -0.00053 0.00000 -0.01953 -0.01913 1.76761 A14 1.99665 0.00027 0.00000 0.00622 0.00577 2.00242 A15 1.57689 -0.00098 0.00000 -0.02749 -0.02754 1.54936 A16 2.11130 -0.00037 0.00000 0.00104 0.00081 2.11211 A17 2.06251 0.00026 0.00000 0.00639 0.00632 2.06883 A18 2.09249 0.00015 0.00000 -0.00308 -0.00309 2.08940 A19 1.56124 -0.00024 0.00000 -0.00743 -0.00694 1.55430 A20 1.61377 0.00126 0.00000 0.00548 0.00601 1.61978 A21 1.90387 -0.00150 0.00000 0.00233 0.00104 1.90491 A22 2.00627 0.00013 0.00000 0.00791 0.00786 2.01413 A23 2.10516 0.00035 0.00000 -0.00790 -0.00785 2.09731 A24 2.08923 -0.00023 0.00000 0.00032 0.00044 2.08967 A25 1.92257 0.00005 0.00000 0.00681 0.00573 1.92830 A26 1.60050 -0.00005 0.00000 -0.01196 -0.01151 1.58899 A27 1.55861 -0.00092 0.00000 -0.01041 -0.00997 1.54863 A28 2.08711 -0.00002 0.00000 0.00931 0.00934 2.09645 A29 2.10316 0.00036 0.00000 -0.00288 -0.00276 2.10040 A30 2.00887 0.00005 0.00000 -0.00026 -0.00042 2.00845 D1 2.94310 0.00002 0.00000 -0.00223 -0.00251 2.94059 D2 1.02377 -0.00013 0.00000 0.00410 0.00370 1.02747 D3 -0.62107 0.00044 0.00000 0.01833 0.01822 -0.60285 D4 -0.00652 -0.00031 0.00000 -0.01762 -0.01766 -0.02418 D5 -1.92584 -0.00046 0.00000 -0.01129 -0.01145 -1.93729 D6 2.71250 0.00011 0.00000 0.00294 0.00307 2.71557 D7 -0.01885 -0.00021 0.00000 -0.00491 -0.00480 -0.02365 D8 -2.96380 -0.00043 0.00000 -0.02961 -0.02937 -2.99318 D9 2.93370 0.00006 0.00000 0.00987 0.00977 2.94348 D10 -0.01125 -0.00016 0.00000 -0.01483 -0.01480 -0.02605 D11 -0.73924 -0.00057 0.00000 -0.06572 -0.06582 -0.80507 D12 -2.87694 -0.00054 0.00000 -0.07235 -0.07238 -2.94931 D13 1.39754 -0.00056 0.00000 -0.07180 -0.07186 1.32568 D14 -2.89510 -0.00033 0.00000 -0.06691 -0.06693 -2.96203 D15 1.25039 -0.00030 0.00000 -0.07355 -0.07349 1.17691 D16 -0.75832 -0.00032 0.00000 -0.07300 -0.07297 -0.83129 D17 1.38306 -0.00026 0.00000 -0.06274 -0.06286 1.32020 D18 -0.75463 -0.00022 0.00000 -0.06937 -0.06942 -0.82405 D19 -2.76334 -0.00025 0.00000 -0.06883 -0.06890 -2.83224 D20 -2.97714 0.00017 0.00000 0.02392 0.02422 -2.95292 D21 -0.03553 0.00041 0.00000 0.05010 0.05014 0.01460 D22 -1.07912 0.00033 0.00000 0.02385 0.02448 -1.05465 D23 1.86249 0.00057 0.00000 0.05003 0.05039 1.91288 D24 0.57402 -0.00029 0.00000 0.01240 0.01253 0.58656 D25 -2.76755 -0.00005 0.00000 0.03858 0.03845 -2.72910 D26 -3.06635 -0.00090 0.00000 -0.09065 -0.09067 3.12617 D27 -1.06008 -0.00077 0.00000 -0.08300 -0.08307 -1.14315 D28 1.08079 -0.00087 0.00000 -0.07961 -0.07964 1.00114 D29 -0.91746 -0.00030 0.00000 -0.08298 -0.08313 -1.00059 D30 1.08881 -0.00016 0.00000 -0.07533 -0.07553 1.01328 D31 -3.05351 -0.00027 0.00000 -0.07194 -0.07211 -3.12561 D32 1.09149 -0.00032 0.00000 -0.08545 -0.08519 1.00630 D33 3.09775 -0.00019 0.00000 -0.07780 -0.07759 3.02017 D34 -1.04456 -0.00029 0.00000 -0.07442 -0.07416 -1.11873 D35 -0.19457 -0.00055 0.00000 0.08002 0.08000 -0.11456 D36 1.62347 -0.00059 0.00000 0.07439 0.07425 1.69772 D37 -1.96790 0.00040 0.00000 0.08998 0.09009 -1.87781 D38 -1.95957 0.00059 0.00000 0.09147 0.09162 -1.86794 D39 -0.14153 0.00055 0.00000 0.08585 0.08587 -0.05566 D40 2.55029 0.00154 0.00000 0.10143 0.10171 2.65200 D41 1.62860 -0.00010 0.00000 0.08865 0.08850 1.71710 D42 -2.83654 -0.00013 0.00000 0.08302 0.08274 -2.75380 D43 -0.14473 0.00085 0.00000 0.09861 0.09859 -0.04615 Item Value Threshold Converged? Maximum Force 0.005669 0.000450 NO RMS Force 0.001012 0.000300 NO Maximum Displacement 0.169807 0.001800 NO RMS Displacement 0.045614 0.001200 NO Predicted change in Energy=-7.106947D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.169654 0.516971 -0.031298 2 6 0 1.549560 0.483112 0.002441 3 6 0 0.143012 2.939195 -0.062740 4 6 0 -0.528120 1.728501 -0.077390 5 1 0 -0.402598 -0.408232 0.146186 6 1 0 -1.623289 1.709821 0.040133 7 1 0 -0.409439 3.877927 0.079029 8 1 0 2.070434 -0.457709 0.227851 9 6 0 1.120824 2.750726 1.798012 10 1 0 1.585079 3.734362 1.633100 11 1 0 0.174247 2.763718 2.357828 12 6 0 1.895547 1.607204 1.788822 13 1 0 2.970319 1.670605 1.564717 14 1 0 1.592494 0.726313 2.372656 15 1 0 2.158865 1.226762 -0.532229 16 1 0 1.127283 3.052108 -0.541773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380734 0.000000 3 C 2.422574 2.831072 0.000000 4 C 1.398863 2.423658 1.384346 0.000000 5 H 1.102258 2.150832 3.398030 2.152062 0.000000 6 H 2.154678 3.401942 2.154476 1.101615 2.446933 7 H 3.412264 3.920244 1.098417 2.158376 4.286691 8 H 2.151773 1.098756 3.916421 3.409570 2.474875 9 C 3.039862 2.924032 2.110459 2.698350 3.876643 10 H 3.889119 3.637435 2.363836 3.378589 4.829374 11 H 3.279605 3.555347 2.427121 2.737751 3.909651 12 C 2.734987 2.138796 2.876432 3.061311 3.470116 13 H 3.423720 2.422684 3.500229 3.865093 4.208368 14 H 2.801302 2.383046 3.595692 3.391771 3.197616 15 H 2.170644 1.100063 2.686357 2.771013 3.113606 16 H 2.757636 2.659742 1.100460 2.169780 3.845488 6 7 8 9 10 6 H 0.000000 7 H 2.485082 0.000000 8 H 4.286842 4.996965 0.000000 9 C 3.421079 2.562653 3.696109 0.000000 10 H 4.114600 2.532557 4.447893 1.100122 0.000000 11 H 3.116656 2.602897 4.302315 1.099805 1.859524 12 C 3.930732 3.659581 2.594433 1.381275 2.155328 13 H 4.840158 4.301430 2.669592 2.154465 2.486495 14 H 4.092580 4.381910 2.496102 2.156603 3.097637 15 H 3.855598 3.741457 1.850130 2.971535 3.362430 16 H 3.115445 1.851726 3.714925 2.359125 2.324891 11 12 13 14 15 11 H 0.000000 12 C 2.150387 0.000000 13 H 3.105147 1.099716 0.000000 14 H 2.482471 1.099397 1.855493 0.000000 15 H 3.827972 2.366717 2.291863 3.001596 0.000000 16 H 3.065801 2.847745 3.121319 3.757611 2.096698 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.304639 -0.603020 -0.300303 2 6 0 0.499184 -1.399356 0.489328 3 6 0 0.270109 1.422064 0.534950 4 6 0 1.203488 0.791853 -0.270066 5 1 0 1.922809 -1.064317 -1.087732 6 1 0 1.763914 1.376424 -1.016897 7 1 0 0.076809 2.497499 0.422722 8 1 0 0.459798 -2.483623 0.315898 9 6 0 -1.487809 0.598203 -0.292705 10 1 0 -2.078052 1.167052 0.440979 11 1 0 -1.330625 1.096879 -1.260272 12 6 0 -1.423284 -0.779294 -0.213585 13 1 0 -1.918599 -1.308316 0.613563 14 1 0 -1.258976 -1.380545 -1.119219 15 1 0 0.184917 -1.085189 1.495646 16 1 0 -0.019959 1.001429 1.509598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761877 3.8461260 2.4493819 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 142.1540865090 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999375 0.000584 0.002399 -0.035262 Ang= 4.05 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(RAM1) = 0.111876335273 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0052 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 0.001135319 0.000228762 0.000042003 2 6 -0.000956681 -0.000499753 -0.000885815 3 6 -0.002725074 -0.003522118 -0.000547895 4 6 0.002094742 0.003517116 -0.000530775 5 1 0.000116611 0.000151300 -0.000057292 6 1 0.000212266 0.000010456 0.000372904 7 1 -0.000684169 -0.000160703 -0.000380243 8 1 0.000025515 -0.000081867 0.000024068 9 6 0.001652550 -0.000865459 0.001322208 10 1 0.000188760 0.000221889 0.000100328 11 1 -0.000138044 0.000457415 -0.000417213 12 6 -0.000036071 -0.000014408 0.002011323 13 1 -0.000041048 0.000025119 -0.000412380 14 1 -0.000481341 0.000044343 0.000087492 15 1 -0.000362498 0.000466465 -0.000105242 16 1 -0.000000837 0.000021442 -0.000623473 ------------------------------------------------------------------- Cartesian Forces: Max 0.003522118 RMS 0.001043529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263516 RMS 0.000580357 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.12231 -0.00040 0.01046 0.01230 0.01506 Eigenvalues --- 0.01607 0.01837 0.02245 0.02503 0.02801 Eigenvalues --- 0.02931 0.03407 0.03662 0.04010 0.04488 Eigenvalues --- 0.04805 0.05235 0.05887 0.06004 0.06493 Eigenvalues --- 0.06971 0.07097 0.08324 0.10387 0.11026 Eigenvalues --- 0.11210 0.15713 0.18156 0.37921 0.38805 Eigenvalues --- 0.38973 0.39094 0.39166 0.40264 0.41203 Eigenvalues --- 0.41631 0.42283 0.42686 0.44254 0.55576 Eigenvalues --- 0.71759 0.79791 Eigenvectors required to have negative eigenvalues: R9 R5 D42 R7 D24 1 0.60038 0.57234 -0.17391 -0.16061 -0.15222 D25 R14 D3 D40 D6 1 -0.15137 -0.15089 0.14570 0.14219 0.14157 RFO step: Lambda0=5.863588436D-05 Lambda=-1.29336084D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11500678 RMS(Int)= 0.00886697 Iteration 2 RMS(Cart)= 0.01086957 RMS(Int)= 0.00245977 Iteration 3 RMS(Cart)= 0.00006742 RMS(Int)= 0.00245918 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.00245918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60921 -0.00134 0.00000 0.01371 0.01316 2.62237 R2 2.64347 -0.00015 0.00000 -0.00168 0.00026 2.64373 R3 2.08297 -0.00020 0.00000 -0.00107 -0.00107 2.08190 R4 2.07635 0.00009 0.00000 0.00177 0.00177 2.07811 R5 4.04174 0.00085 0.00000 -0.11567 -0.11637 3.92536 R6 2.07882 0.00017 0.00000 0.00424 0.00424 2.08306 R7 2.61603 -0.00426 0.00000 -0.02129 -0.01871 2.59733 R8 2.07571 0.00016 0.00000 0.00492 0.00492 2.08063 R9 3.98819 0.00195 0.00000 0.03776 0.03724 4.02543 R10 2.07957 0.00027 0.00000 0.00323 0.00323 2.08280 R11 2.08175 -0.00017 0.00000 0.00159 0.00159 2.08334 R12 2.07893 0.00026 0.00000 0.00095 0.00095 2.07988 R13 2.07833 -0.00009 0.00000 -0.00243 -0.00243 2.07590 R14 2.61023 -0.00045 0.00000 0.00701 0.00490 2.61513 R15 2.07816 0.00005 0.00000 0.00209 0.00209 2.08025 R16 2.07756 0.00014 0.00000 0.00225 0.00225 2.07981 A1 2.11830 0.00023 0.00000 0.00070 -0.00317 2.11513 A2 2.08786 -0.00019 0.00000 -0.00356 -0.00169 2.08618 A3 2.06383 -0.00003 0.00000 0.00097 0.00270 2.06654 A4 2.09415 0.00010 0.00000 0.00435 0.00650 2.10065 A5 1.74081 -0.00011 0.00000 -0.03157 -0.03618 1.70462 A6 2.12362 -0.00026 0.00000 -0.01410 -0.01520 2.10842 A7 1.77419 -0.00019 0.00000 0.00427 0.00675 1.78094 A8 1.99981 0.00018 0.00000 0.00091 0.00010 1.99991 A9 1.53185 0.00026 0.00000 0.05264 0.05344 1.58528 A10 2.10013 -0.00022 0.00000 -0.02093 -0.02057 2.07956 A11 1.72728 0.00001 0.00000 -0.02284 -0.02662 1.70066 A12 2.11618 -0.00020 0.00000 0.00468 0.00509 2.12126 A13 1.76761 0.00028 0.00000 0.02252 0.02482 1.79243 A14 2.00242 0.00016 0.00000 -0.00126 -0.00273 1.99969 A15 1.54936 0.00043 0.00000 0.05134 0.05146 1.60082 A16 2.11211 0.00029 0.00000 0.00701 0.00659 2.11871 A17 2.06883 -0.00015 0.00000 -0.01029 -0.01029 2.05853 A18 2.08940 -0.00013 0.00000 0.00272 0.00296 2.09235 A19 1.55430 0.00030 0.00000 0.04410 0.04903 1.60333 A20 1.61978 -0.00054 0.00000 -0.10749 -0.10345 1.51633 A21 1.90491 0.00006 0.00000 0.05366 0.04229 1.94719 A22 2.01413 -0.00017 0.00000 -0.01848 -0.01788 1.99625 A23 2.09731 0.00001 0.00000 -0.00413 -0.00552 2.09179 A24 2.08967 0.00021 0.00000 0.02378 0.02561 2.11528 A25 1.92830 -0.00064 0.00000 -0.02522 -0.03656 1.89174 A26 1.58899 -0.00008 0.00000 -0.03676 -0.03382 1.55517 A27 1.54863 0.00052 0.00000 0.09509 0.10111 1.64975 A28 2.09645 0.00007 0.00000 -0.00402 -0.00302 2.09344 A29 2.10040 -0.00014 0.00000 -0.02010 -0.02053 2.07987 A30 2.00845 0.00018 0.00000 0.01282 0.01282 2.02127 D1 2.94059 0.00014 0.00000 0.03352 0.03215 2.97274 D2 1.02747 0.00041 0.00000 0.04791 0.04580 1.07327 D3 -0.60285 0.00023 0.00000 0.00787 0.00789 -0.59496 D4 -0.02418 0.00007 0.00000 0.04600 0.04561 0.02143 D5 -1.93729 0.00034 0.00000 0.06039 0.05926 -1.87803 D6 2.71557 0.00016 0.00000 0.02035 0.02135 2.73692 D7 -0.02365 0.00031 0.00000 0.07069 0.07070 0.04706 D8 -2.99318 0.00024 0.00000 0.07420 0.07530 -2.91787 D9 2.94348 0.00036 0.00000 0.05793 0.05697 3.00044 D10 -0.02605 0.00029 0.00000 0.06144 0.06157 0.03551 D11 -0.80507 -0.00001 0.00000 -0.22222 -0.21866 -1.02373 D12 -2.94931 0.00011 0.00000 -0.19439 -0.19311 3.14076 D13 1.32568 -0.00007 0.00000 -0.20872 -0.20639 1.11929 D14 -2.96203 -0.00001 0.00000 -0.21695 -0.21503 3.10612 D15 1.17691 0.00011 0.00000 -0.18912 -0.18949 0.98742 D16 -0.83129 -0.00007 0.00000 -0.20345 -0.20276 -1.03405 D17 1.32020 -0.00024 0.00000 -0.22910 -0.22777 1.09243 D18 -0.82405 -0.00012 0.00000 -0.20127 -0.20222 -1.02627 D19 -2.83224 -0.00030 0.00000 -0.21561 -0.21550 -3.04774 D20 -2.95292 -0.00047 0.00000 0.00136 0.00303 -2.94989 D21 0.01460 -0.00039 0.00000 -0.00344 -0.00293 0.01167 D22 -1.05465 -0.00020 0.00000 0.00574 0.00834 -1.04631 D23 1.91288 -0.00013 0.00000 0.00093 0.00237 1.91525 D24 0.58656 0.00028 0.00000 0.05347 0.05386 0.64042 D25 -2.72910 0.00035 0.00000 0.04866 0.04790 -2.68120 D26 3.12617 -0.00006 0.00000 -0.16731 -0.16574 2.96043 D27 -1.14315 -0.00021 0.00000 -0.18430 -0.18439 -1.32754 D28 1.00114 -0.00020 0.00000 -0.19090 -0.19191 0.80924 D29 -1.00059 -0.00020 0.00000 -0.19030 -0.18925 -1.18984 D30 1.01328 -0.00036 0.00000 -0.20730 -0.20791 0.80537 D31 -3.12561 -0.00035 0.00000 -0.21390 -0.21542 2.94215 D32 1.00630 0.00007 0.00000 -0.17925 -0.17725 0.82905 D33 3.02017 -0.00009 0.00000 -0.19624 -0.19590 2.82426 D34 -1.11873 -0.00008 0.00000 -0.20284 -0.20342 -1.32215 D35 -0.11456 0.00063 0.00000 0.24470 0.24654 0.13198 D36 1.69772 0.00013 0.00000 0.17848 0.17842 1.87614 D37 -1.87781 0.00048 0.00000 0.15172 0.15443 -1.72338 D38 -1.86794 0.00021 0.00000 0.15655 0.15869 -1.70926 D39 -0.05566 -0.00029 0.00000 0.09032 0.09057 0.03491 D40 2.65200 0.00006 0.00000 0.06356 0.06658 2.71858 D41 1.71710 0.00011 0.00000 0.15811 0.15742 1.87451 D42 -2.75380 -0.00040 0.00000 0.09188 0.08930 -2.66450 D43 -0.04615 -0.00005 0.00000 0.06512 0.06531 0.01916 Item Value Threshold Converged? Maximum Force 0.004264 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.440481 0.001800 NO RMS Displacement 0.118990 0.001200 NO Predicted change in Energy=-1.197762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.215877 0.528979 -0.029378 2 6 0 1.603057 0.549358 0.002580 3 6 0 0.088584 2.943909 -0.067725 4 6 0 -0.526123 1.714976 -0.036672 5 1 0 -0.317066 -0.421631 0.131986 6 1 0 -1.609859 1.647559 0.154071 7 1 0 -0.512591 3.848921 0.110562 8 1 0 2.168891 -0.379062 0.167461 9 6 0 1.188878 2.747883 1.745704 10 1 0 1.774149 3.654857 1.530693 11 1 0 0.241645 2.933279 2.270229 12 6 0 1.824056 1.520970 1.825200 13 1 0 2.916664 1.459109 1.706089 14 1 0 1.359401 0.713361 2.410992 15 1 0 2.167836 1.345992 -0.508773 16 1 0 1.010472 3.112923 -0.647673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387697 0.000000 3 C 2.418586 2.834156 0.000000 4 C 1.399001 2.427676 1.374447 0.000000 5 H 1.101693 2.155560 3.395776 2.153425 0.000000 6 H 2.148997 3.398797 2.148122 1.102458 2.439949 7 H 3.401803 3.921064 1.101020 2.139061 4.275079 8 H 2.162764 1.099690 3.927483 3.419030 2.486575 9 C 3.003528 2.836113 2.130164 2.680483 3.862354 10 H 3.825329 3.465332 2.429304 3.392790 4.790336 11 H 3.327088 3.560724 2.342983 2.719470 4.017420 12 C 2.647592 2.077213 2.935946 3.004587 3.350385 13 H 3.342341 2.335628 3.653640 3.867230 4.058571 14 H 2.701306 2.426256 3.568523 3.247998 3.048380 15 H 2.169671 1.102308 2.659164 2.759791 3.116056 16 H 2.773163 2.710323 1.102172 2.165341 3.855295 6 7 8 9 10 6 H 0.000000 7 H 2.460058 0.000000 8 H 4.287928 5.006937 0.000000 9 C 3.402491 2.604030 3.637177 0.000000 10 H 4.168435 2.698817 4.276298 1.100624 0.000000 11 H 3.091807 2.464027 4.371214 1.098521 1.848285 12 C 3.821056 3.717426 2.545021 1.383866 2.154692 13 H 4.788913 4.474003 2.511059 2.155864 2.481413 14 H 3.844857 4.316025 2.623375 2.147316 3.098280 15 H 3.847244 3.719263 1.852864 2.829545 3.105683 16 H 3.107446 1.853735 3.768333 2.427619 2.371112 11 12 13 14 15 11 H 0.000000 12 C 2.167185 0.000000 13 H 3.105988 1.100821 0.000000 14 H 2.489424 1.100586 1.864966 0.000000 15 H 3.735310 2.365636 2.340759 3.094967 0.000000 16 H 3.022832 3.051447 3.450923 3.903214 2.116797 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 0.908162 -1.084116 -0.274442 2 6 0 -0.153825 -1.428600 0.549705 3 6 0 0.883109 1.208496 0.495532 4 6 0 1.397524 0.225841 -0.316176 5 1 0 1.258592 -1.798966 -1.035963 6 1 0 2.088105 0.493606 -1.132762 7 1 0 1.161536 2.257481 0.310186 8 1 0 -0.630586 -2.415383 0.458725 9 6 0 -1.125232 1.125474 -0.209644 10 1 0 -1.476881 1.773699 0.607375 11 1 0 -0.772263 1.666787 -1.097981 12 6 0 -1.579661 -0.178631 -0.298461 13 1 0 -2.316313 -0.554523 0.428077 14 1 0 -1.568847 -0.685053 -1.275553 15 1 0 -0.288094 -0.943017 1.530146 16 1 0 0.564285 0.994579 1.528669 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3529243 3.9364793 2.4962817 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 142.4836660325 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.977708 0.006068 -0.002915 0.209862 Ang= 24.24 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(RAM1) = 0.112610296596 A.U. after 14 cycles NFock= 13 Conv=0.77D-08 -V/T= 1.0053 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 -0.001151631 0.001303049 -0.000954591 2 6 -0.002986278 0.002217315 0.002492909 3 6 0.004987464 0.009498857 0.000226430 4 6 -0.001960364 -0.015129384 -0.001304269 5 1 0.000191624 0.000076146 -0.000301857 6 1 -0.000072667 0.000196125 -0.000336464 7 1 0.001739614 0.000214040 0.000507215 8 1 -0.001097409 0.000069302 -0.000172028 9 6 -0.002439397 0.007472295 -0.002886095 10 1 0.000140445 -0.000525926 -0.000943783 11 1 0.000322980 -0.001533184 0.003112026 12 6 0.000685210 -0.002414390 -0.003562321 13 1 0.000427178 0.000463894 0.002114464 14 1 0.001152270 -0.000540546 -0.000518632 15 1 -0.000205444 -0.000838501 -0.000434308 16 1 0.000266406 -0.000529093 0.002961304 ------------------------------------------------------------------- Cartesian Forces: Max 0.015129384 RMS 0.003219998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011924887 RMS 0.001839175 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11952 0.00097 0.00980 0.01201 0.01511 Eigenvalues --- 0.01690 0.01914 0.02235 0.02514 0.02789 Eigenvalues --- 0.03026 0.03425 0.03698 0.04204 0.04494 Eigenvalues --- 0.04914 0.05233 0.05869 0.05972 0.06585 Eigenvalues --- 0.06962 0.07086 0.08376 0.10366 0.11068 Eigenvalues --- 0.11303 0.16609 0.18225 0.38005 0.38812 Eigenvalues --- 0.38976 0.39094 0.39170 0.40355 0.41206 Eigenvalues --- 0.41637 0.42292 0.42688 0.44287 0.56389 Eigenvalues --- 0.72238 0.80717 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 -0.60191 -0.57592 0.16688 0.16000 0.15528 D25 D40 R14 D3 D6 1 0.15501 -0.14894 0.14884 -0.14163 -0.13801 RFO step: Lambda0=1.870041138D-04 Lambda=-2.09427049D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03943504 RMS(Int)= 0.00093145 Iteration 2 RMS(Cart)= 0.00094792 RMS(Int)= 0.00040321 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00040321 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62237 -0.00204 0.00000 -0.00733 -0.00775 2.61462 R2 2.64373 -0.00510 0.00000 -0.00381 -0.00377 2.63996 R3 2.08190 -0.00020 0.00000 0.00015 0.00015 2.08205 R4 2.07811 -0.00065 0.00000 -0.00067 -0.00067 2.07744 R5 3.92536 -0.00008 0.00000 0.07428 0.07428 3.99965 R6 2.08306 -0.00051 0.00000 -0.00217 -0.00217 2.08089 R7 2.59733 0.01192 0.00000 0.01990 0.02037 2.61770 R8 2.08063 -0.00069 0.00000 -0.00419 -0.00419 2.07644 R9 4.02543 -0.00254 0.00000 -0.02089 -0.02090 4.00453 R10 2.08280 -0.00142 0.00000 -0.00370 -0.00370 2.07910 R11 2.08334 0.00000 0.00000 -0.00150 -0.00150 2.08185 R12 2.07988 -0.00017 0.00000 -0.00042 -0.00042 2.07946 R13 2.07590 0.00095 0.00000 0.00287 0.00287 2.07877 R14 2.61513 0.00331 0.00000 0.00227 0.00219 2.61731 R15 2.08025 0.00017 0.00000 0.00016 0.00016 2.08042 R16 2.07981 -0.00037 0.00000 -0.00112 -0.00112 2.07869 A1 2.11513 -0.00155 0.00000 -0.00428 -0.00485 2.11029 A2 2.08618 0.00087 0.00000 0.00291 0.00316 2.08934 A3 2.06654 0.00068 0.00000 0.00191 0.00223 2.06876 A4 2.10065 -0.00144 0.00000 -0.00450 -0.00423 2.09641 A5 1.70462 0.00404 0.00000 0.02098 0.02064 1.72526 A6 2.10842 0.00018 0.00000 0.00810 0.00798 2.11640 A7 1.78094 -0.00055 0.00000 -0.00024 -0.00025 1.78069 A8 1.99991 0.00049 0.00000 -0.00259 -0.00269 1.99722 A9 1.58528 -0.00173 0.00000 -0.02432 -0.02410 1.56119 A10 2.07956 0.00062 0.00000 0.01579 0.01563 2.09519 A11 1.70066 0.00301 0.00000 0.05591 0.05599 1.75665 A12 2.12126 -0.00017 0.00000 -0.00261 -0.00139 2.11987 A13 1.79243 -0.00159 0.00000 -0.02458 -0.02524 1.76719 A14 1.99969 0.00010 0.00000 0.00168 -0.00009 1.99959 A15 1.60082 -0.00296 0.00000 -0.07138 -0.07166 1.52916 A16 2.11871 -0.00072 0.00000 -0.00593 -0.00558 2.11312 A17 2.05853 0.00066 0.00000 0.01010 0.00988 2.06841 A18 2.09235 -0.00002 0.00000 -0.00529 -0.00544 2.08691 A19 1.60333 -0.00006 0.00000 0.00272 0.00287 1.60620 A20 1.51633 0.00351 0.00000 0.05621 0.05597 1.57230 A21 1.94719 -0.00261 0.00000 -0.03168 -0.03202 1.91518 A22 1.99625 0.00082 0.00000 0.02296 0.02248 2.01873 A23 2.09179 0.00063 0.00000 -0.00579 -0.00617 2.08562 A24 2.11528 -0.00164 0.00000 -0.02510 -0.02455 2.09073 A25 1.89174 0.00079 0.00000 0.02395 0.02370 1.91543 A26 1.55517 0.00128 0.00000 0.00391 0.00351 1.55868 A27 1.64975 -0.00136 0.00000 -0.03799 -0.03761 1.61214 A28 2.09344 -0.00080 0.00000 0.00309 0.00318 2.09662 A29 2.07987 0.00093 0.00000 0.01408 0.01407 2.09394 A30 2.02127 -0.00050 0.00000 -0.01456 -0.01467 2.00660 D1 2.97274 0.00048 0.00000 -0.01119 -0.01115 2.96159 D2 1.07327 -0.00105 0.00000 -0.02331 -0.02311 1.05016 D3 -0.59496 -0.00151 0.00000 -0.00903 -0.00892 -0.60388 D4 0.02143 0.00040 0.00000 -0.01478 -0.01474 0.00669 D5 -1.87803 -0.00112 0.00000 -0.02690 -0.02670 -1.90474 D6 2.73692 -0.00158 0.00000 -0.01262 -0.01250 2.72441 D7 0.04706 -0.00133 0.00000 -0.03873 -0.03857 0.00849 D8 -2.91787 -0.00082 0.00000 -0.03099 -0.03082 -2.94869 D9 3.00044 -0.00123 0.00000 -0.03506 -0.03491 2.96554 D10 0.03551 -0.00072 0.00000 -0.02732 -0.02716 0.00835 D11 -1.02373 -0.00056 0.00000 0.03140 0.03203 -0.99170 D12 3.14076 -0.00033 0.00000 0.02219 0.02255 -3.11988 D13 1.11929 0.00010 0.00000 0.03728 0.03754 1.15683 D14 3.10612 -0.00025 0.00000 0.02904 0.02939 3.13551 D15 0.98742 -0.00003 0.00000 0.01984 0.01990 1.00732 D16 -1.03405 0.00041 0.00000 0.03493 0.03489 -0.99915 D17 1.09243 -0.00027 0.00000 0.03764 0.03788 1.13031 D18 -1.02627 -0.00004 0.00000 0.02843 0.02839 -0.99788 D19 -3.04774 0.00039 0.00000 0.04352 0.04339 -3.00435 D20 -2.94989 0.00054 0.00000 0.00437 0.00410 -2.94580 D21 0.01167 0.00009 0.00000 -0.00199 -0.00221 0.00946 D22 -1.04631 0.00076 0.00000 0.01582 0.01623 -1.03008 D23 1.91525 0.00031 0.00000 0.00946 0.00992 1.92518 D24 0.64042 -0.00090 0.00000 -0.03431 -0.03427 0.60615 D25 -2.68120 -0.00135 0.00000 -0.04067 -0.04057 -2.72178 D26 2.96043 -0.00084 0.00000 -0.00596 -0.00609 2.95434 D27 -1.32754 0.00002 0.00000 0.01754 0.01779 -1.30975 D28 0.80924 -0.00074 0.00000 0.00860 0.00846 0.81770 D29 -1.18984 0.00040 0.00000 0.02310 0.02238 -1.16746 D30 0.80537 0.00126 0.00000 0.04660 0.04626 0.85163 D31 2.94215 0.00050 0.00000 0.03766 0.03694 2.97909 D32 0.82905 -0.00050 0.00000 0.00248 0.00334 0.83239 D33 2.82426 0.00036 0.00000 0.02597 0.02722 2.85148 D34 -1.32215 -0.00040 0.00000 0.01704 0.01790 -1.30425 D35 0.13198 -0.00202 0.00000 -0.03157 -0.03091 0.10107 D36 1.87614 -0.00027 0.00000 -0.00998 -0.00962 1.86652 D37 -1.72338 -0.00132 0.00000 -0.00737 -0.00702 -1.73040 D38 -1.70926 -0.00046 0.00000 -0.00943 -0.00913 -1.71839 D39 0.03491 0.00129 0.00000 0.01215 0.01215 0.04706 D40 2.71858 0.00024 0.00000 0.01476 0.01475 2.73333 D41 1.87451 -0.00016 0.00000 0.00569 0.00603 1.88054 D42 -2.66450 0.00158 0.00000 0.02727 0.02731 -2.63719 D43 0.01916 0.00054 0.00000 0.02988 0.02991 0.04908 Item Value Threshold Converged? Maximum Force 0.011925 0.000450 NO RMS Force 0.001839 0.000300 NO Maximum Displacement 0.162232 0.001800 NO RMS Displacement 0.039606 0.001200 NO Predicted change in Energy=-1.007750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.197531 0.506965 -0.050191 2 6 0 1.580341 0.528034 -0.008613 3 6 0 0.093580 2.927146 -0.049100 4 6 0 -0.538159 1.694469 -0.065236 5 1 0 -0.339055 -0.442582 0.105825 6 1 0 -1.627832 1.639960 0.087444 7 1 0 -0.489766 3.842082 0.124025 8 1 0 2.140918 -0.400023 0.173044 9 6 0 1.185277 2.783989 1.761512 10 1 0 1.760631 3.693509 1.532104 11 1 0 0.258815 2.938092 2.334232 12 6 0 1.835409 1.562443 1.820211 13 1 0 2.926384 1.509934 1.682313 14 1 0 1.400464 0.735759 2.401077 15 1 0 2.155532 1.314594 -0.521478 16 1 0 1.053803 3.087011 -0.561823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383595 0.000000 3 C 2.422412 2.822735 0.000000 4 C 1.397008 2.419053 1.385225 0.000000 5 H 1.101773 2.153896 3.400917 2.153112 0.000000 6 H 2.152805 3.396760 2.153776 1.101666 2.449135 7 H 3.409652 3.909712 1.098805 2.156479 4.287352 8 H 2.156204 1.099334 3.912926 3.408977 2.481248 9 C 3.072905 2.894607 2.119106 2.737571 3.933910 10 H 3.886001 3.525131 2.422102 3.439781 4.852855 11 H 3.405819 3.611611 2.389077 2.817661 4.092945 12 C 2.700941 2.116521 2.896671 3.034167 3.418704 13 H 3.384399 2.373856 3.609855 3.884719 4.118339 14 H 2.740092 2.425307 3.537440 3.280256 3.111686 15 H 2.169826 1.101159 2.659907 2.758339 3.115146 16 H 2.766153 2.670514 1.100213 2.172582 3.852769 6 7 8 9 10 6 H 0.000000 7 H 2.479087 0.000000 8 H 4.286296 4.991828 0.000000 9 C 3.467692 2.570349 3.684346 0.000000 10 H 4.217320 2.658768 4.329973 1.100404 0.000000 11 H 3.208214 2.502515 4.399551 1.100040 1.862664 12 C 3.873309 3.671544 2.580265 1.385023 2.151753 13 H 4.827152 4.420097 2.557886 2.158921 2.479828 14 H 3.916765 4.290358 2.608141 2.156523 3.103727 15 H 3.845840 3.715167 1.849996 2.883151 3.167394 16 H 3.115552 1.850169 3.725755 2.346699 2.291720 11 12 13 14 15 11 H 0.000000 12 C 2.154594 0.000000 13 H 3.095248 1.100909 0.000000 14 H 2.481552 1.099995 1.855909 0.000000 15 H 3.793199 2.376429 2.342876 3.073516 0.000000 16 H 3.006878 2.934161 3.321127 3.798333 2.087317 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296797 -0.638773 -0.273803 2 6 0 0.450360 -1.382809 0.528874 3 6 0 0.310393 1.436237 0.493934 4 6 0 1.223960 0.756180 -0.294587 5 1 0 1.914147 -1.144879 -1.033171 6 1 0 1.780092 1.300235 -1.074580 7 1 0 0.137173 2.509469 0.334122 8 1 0 0.399099 -2.474853 0.413339 9 6 0 -1.508770 0.613518 -0.216271 10 1 0 -2.081123 1.069178 0.605723 11 1 0 -1.426551 1.217790 -1.131795 12 6 0 -1.401128 -0.765352 -0.289905 13 1 0 -1.921894 -1.400205 0.443419 14 1 0 -1.187905 -1.249211 -1.254480 15 1 0 0.125791 -1.013311 1.514104 16 1 0 0.031501 1.071778 1.493863 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3876230 3.8420929 2.4508410 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 142.1524176108 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.979275 -0.003726 0.003018 -0.202480 Ang= -23.37 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(RAM1) = 0.111875978791 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0052 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 0.000500888 0.001242710 0.000615448 2 6 -0.000085866 -0.000006706 0.000915129 3 6 0.000055846 -0.001498869 0.001640027 4 6 0.001879288 0.002319310 0.000985817 5 1 0.000074552 0.000051556 -0.000345747 6 1 0.000004571 0.000009248 -0.000471143 7 1 -0.000371448 -0.000175461 -0.000220194 8 1 -0.000505160 0.000152063 0.000412643 9 6 -0.000738397 -0.002350329 -0.000099688 10 1 -0.000975053 0.000110844 -0.000181301 11 1 0.000177703 0.000316061 -0.000416246 12 6 0.000854396 -0.000408018 -0.001136492 13 1 -0.000297875 0.000409738 -0.000185716 14 1 -0.000119923 0.000209733 -0.000365234 15 1 -0.000258413 -0.000029197 0.000167578 16 1 -0.000195110 -0.000352681 -0.001314879 ------------------------------------------------------------------- Cartesian Forces: Max 0.002350329 RMS 0.000802270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003063578 RMS 0.000539652 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11813 -0.00175 0.00969 0.01194 0.01547 Eigenvalues --- 0.01746 0.01871 0.02304 0.02517 0.02777 Eigenvalues --- 0.03218 0.03414 0.03713 0.04476 0.04720 Eigenvalues --- 0.05045 0.05238 0.05794 0.05997 0.06613 Eigenvalues --- 0.07003 0.07084 0.08486 0.10379 0.11073 Eigenvalues --- 0.11408 0.16749 0.18229 0.38477 0.38892 Eigenvalues --- 0.39055 0.39102 0.39266 0.40349 0.41208 Eigenvalues --- 0.41669 0.42293 0.42688 0.44593 0.56415 Eigenvalues --- 0.72306 0.80796 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D40 1 0.60355 0.56464 -0.17978 -0.16548 0.15311 D24 R14 D25 D3 D6 1 -0.15135 -0.15128 -0.14891 0.14721 0.14211 RFO step: Lambda0=8.583609693D-06 Lambda=-2.09804165D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08366606 RMS(Int)= 0.00377970 Iteration 2 RMS(Cart)= 0.00470477 RMS(Int)= 0.00125171 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00125170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61462 -0.00103 0.00000 -0.00528 -0.00443 2.61019 R2 2.63996 -0.00054 0.00000 0.00038 0.00111 2.64107 R3 2.08205 -0.00013 0.00000 -0.00012 -0.00012 2.08193 R4 2.07744 -0.00032 0.00000 -0.00416 -0.00416 2.07328 R5 3.99965 -0.00189 0.00000 0.01149 0.01122 4.01087 R6 2.08089 -0.00023 0.00000 -0.00125 -0.00125 2.07963 R7 2.61770 -0.00306 0.00000 -0.01458 -0.01465 2.60304 R8 2.07644 0.00002 0.00000 0.00036 0.00036 2.07680 R9 4.00453 -0.00113 0.00000 -0.03247 -0.03269 3.97184 R10 2.07910 0.00039 0.00000 0.00413 0.00413 2.08324 R11 2.08185 -0.00007 0.00000 0.00051 0.00051 2.08235 R12 2.07946 -0.00038 0.00000 -0.00214 -0.00214 2.07733 R13 2.07877 -0.00032 0.00000 -0.00053 -0.00053 2.07824 R14 2.61731 -0.00083 0.00000 -0.00636 -0.00713 2.61019 R15 2.08042 -0.00029 0.00000 -0.00456 -0.00456 2.07586 R16 2.07869 -0.00030 0.00000 -0.00155 -0.00155 2.07714 A1 2.11029 0.00026 0.00000 0.00982 0.00965 2.11994 A2 2.08934 -0.00018 0.00000 -0.00140 -0.00144 2.08790 A3 2.06876 -0.00006 0.00000 -0.00468 -0.00486 2.06391 A4 2.09641 0.00027 0.00000 0.00927 0.00940 2.10581 A5 1.72526 -0.00054 0.00000 0.00366 0.00093 1.72619 A6 2.11640 -0.00031 0.00000 -0.01513 -0.01482 2.10158 A7 1.78069 -0.00010 0.00000 -0.00366 -0.00180 1.77889 A8 1.99722 0.00018 0.00000 0.01141 0.01122 2.00844 A9 1.56119 0.00030 0.00000 -0.01570 -0.01564 1.54555 A10 2.09519 -0.00020 0.00000 0.00314 0.00410 2.09929 A11 1.75665 -0.00096 0.00000 -0.03169 -0.03392 1.72273 A12 2.11987 -0.00020 0.00000 -0.01719 -0.01750 2.10237 A13 1.76719 0.00063 0.00000 0.03232 0.03394 1.80112 A14 1.99959 0.00016 0.00000 0.00891 0.00837 2.00797 A15 1.52916 0.00108 0.00000 0.01430 0.01391 1.54307 A16 2.11312 0.00055 0.00000 0.00726 0.00605 2.11917 A17 2.06841 -0.00030 0.00000 -0.00503 -0.00468 2.06373 A18 2.08691 -0.00020 0.00000 0.00132 0.00185 2.08876 A19 1.60620 -0.00069 0.00000 -0.04319 -0.04104 1.56516 A20 1.57230 -0.00039 0.00000 0.01920 0.02200 1.59429 A21 1.91518 0.00067 0.00000 0.00554 -0.00018 1.91499 A22 2.01873 -0.00037 0.00000 -0.01390 -0.01402 2.00471 A23 2.08562 0.00024 0.00000 0.02282 0.02340 2.10902 A24 2.09073 0.00026 0.00000 -0.00240 -0.00245 2.08828 A25 1.91543 -0.00038 0.00000 0.01847 0.01245 1.92788 A26 1.55868 0.00020 0.00000 0.00768 0.01026 1.56894 A27 1.61214 0.00007 0.00000 -0.05596 -0.05405 1.55809 A28 2.09662 0.00014 0.00000 0.01456 0.01442 2.11104 A29 2.09394 -0.00025 0.00000 -0.00609 -0.00550 2.08844 A30 2.00660 0.00019 0.00000 0.00415 0.00373 2.01033 D1 2.96159 -0.00012 0.00000 -0.00374 -0.00504 2.95655 D2 1.05016 0.00027 0.00000 -0.00519 -0.00699 1.04316 D3 -0.60388 0.00031 0.00000 0.01432 0.01388 -0.59000 D4 0.00669 -0.00029 0.00000 -0.02656 -0.02693 -0.02024 D5 -1.90474 0.00010 0.00000 -0.02801 -0.02889 -1.93362 D6 2.72441 0.00014 0.00000 -0.00850 -0.00801 2.71640 D7 0.00849 0.00028 0.00000 -0.04089 -0.04072 -0.03223 D8 -2.94869 -0.00001 0.00000 -0.06300 -0.06204 -3.01073 D9 2.96554 0.00044 0.00000 -0.01802 -0.01879 2.94675 D10 0.00835 0.00014 0.00000 -0.04013 -0.04011 -0.03175 D11 -0.99170 0.00055 0.00000 0.15680 0.15646 -0.83523 D12 -3.11988 0.00040 0.00000 0.13397 0.13355 -2.98633 D13 1.15683 0.00020 0.00000 0.12985 0.12963 1.28646 D14 3.13551 0.00049 0.00000 0.14674 0.14663 -3.00105 D15 1.00732 0.00033 0.00000 0.12391 0.12371 1.13103 D16 -0.99915 0.00013 0.00000 0.11978 0.11980 -0.87936 D17 1.13031 0.00024 0.00000 0.13897 0.13880 1.26911 D18 -0.99788 0.00009 0.00000 0.11614 0.11588 -0.88199 D19 -3.00435 -0.00011 0.00000 0.11201 0.11197 -2.89239 D20 -2.94580 -0.00018 0.00000 -0.03259 -0.03160 -2.97740 D21 0.00946 0.00011 0.00000 -0.01090 -0.01066 -0.00120 D22 -1.03008 -0.00015 0.00000 -0.01333 -0.01163 -1.04171 D23 1.92518 0.00014 0.00000 0.00836 0.00931 1.93449 D24 0.60615 0.00049 0.00000 -0.02000 -0.01953 0.58662 D25 -2.72178 0.00077 0.00000 0.00169 0.00141 -2.72037 D26 2.95434 0.00044 0.00000 0.15994 0.15975 3.11409 D27 -1.30975 0.00004 0.00000 0.14599 0.14536 -1.16440 D28 0.81770 0.00031 0.00000 0.15276 0.15213 0.96983 D29 -1.16746 0.00009 0.00000 0.16338 0.16336 -1.00410 D30 0.85163 -0.00030 0.00000 0.14943 0.14896 1.00060 D31 2.97909 -0.00004 0.00000 0.15620 0.15574 3.13482 D32 0.83239 0.00050 0.00000 0.17679 0.17717 1.00955 D33 2.85148 0.00010 0.00000 0.16284 0.16278 3.01426 D34 -1.30425 0.00037 0.00000 0.16961 0.16955 -1.13470 D35 0.10107 -0.00023 0.00000 -0.18052 -0.18146 -0.08039 D36 1.86652 -0.00017 0.00000 -0.15168 -0.15282 1.71370 D37 -1.73040 0.00007 0.00000 -0.11913 -0.11892 -1.84932 D38 -1.71839 0.00006 0.00000 -0.14162 -0.14134 -1.85973 D39 0.04706 0.00013 0.00000 -0.11279 -0.11271 -0.06565 D40 2.73333 0.00037 0.00000 -0.08024 -0.07880 2.65453 D41 1.88054 -0.00016 0.00000 -0.15400 -0.15521 1.72533 D42 -2.63719 -0.00009 0.00000 -0.12517 -0.12658 -2.76377 D43 0.04908 0.00015 0.00000 -0.09262 -0.09267 -0.04360 Item Value Threshold Converged? Maximum Force 0.003064 0.000450 NO RMS Force 0.000540 0.000300 NO Maximum Displacement 0.303118 0.001800 NO RMS Displacement 0.083427 0.001200 NO Predicted change in Energy=-1.178548D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.180224 0.522907 -0.015572 2 6 0 1.560933 0.490621 0.005736 3 6 0 0.135209 2.942487 -0.053997 4 6 0 -0.520551 1.731161 -0.063660 5 1 0 -0.389039 -0.403423 0.162238 6 1 0 -1.616470 1.703142 0.047853 7 1 0 -0.430010 3.877689 0.063098 8 1 0 2.095416 -0.444031 0.216578 9 6 0 1.131420 2.750231 1.786705 10 1 0 1.601523 3.731102 1.627652 11 1 0 0.178404 2.777689 2.334863 12 6 0 1.887847 1.594519 1.788815 13 1 0 2.964189 1.623332 1.571204 14 1 0 1.551643 0.725481 2.371847 15 1 0 2.144354 1.249127 -0.537750 16 1 0 1.118780 3.049348 -0.540263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381251 0.000000 3 C 2.420304 2.836884 0.000000 4 C 1.397596 2.424114 1.377471 0.000000 5 H 1.101710 2.150860 3.393628 2.150529 0.000000 6 H 2.150601 3.401157 2.148192 1.101934 2.440755 7 H 3.410738 3.929297 1.098993 2.152173 4.282456 8 H 2.157968 1.097133 3.922261 3.413689 2.485382 9 C 3.018932 2.908981 2.101805 2.681671 3.859563 10 H 3.874634 3.623945 2.366418 3.370978 4.817061 11 H 3.257083 3.544982 2.394927 2.708628 3.893811 12 C 2.705576 2.122459 2.878319 3.041499 3.438275 13 H 3.388105 2.388064 3.519173 3.850691 4.163780 14 H 2.760724 2.377757 3.578565 3.352174 3.150087 15 H 2.158210 1.100495 2.671732 2.749333 3.104672 16 H 2.745741 2.653432 1.102401 2.156890 3.832578 6 7 8 9 10 6 H 0.000000 7 H 2.477212 0.000000 8 H 4.291494 5.007853 0.000000 9 C 3.416271 2.584578 3.687533 0.000000 10 H 4.118722 2.568354 4.434725 1.099273 0.000000 11 H 3.099458 2.596359 4.305989 1.099759 1.853217 12 C 3.914459 3.682856 2.582769 1.381253 2.161699 13 H 4.827982 4.344778 2.619879 2.162264 2.510526 14 H 4.048915 4.381060 2.511699 2.149091 3.096784 15 H 3.833126 3.727963 1.854236 2.946599 3.338238 16 H 3.104794 1.857134 3.705445 2.346149 2.323292 11 12 13 14 15 11 H 0.000000 12 C 2.149479 0.000000 13 H 3.110678 1.098497 0.000000 14 H 2.469557 1.099175 1.855385 0.000000 15 H 3.801758 2.366008 2.293436 3.015173 0.000000 16 H 3.037179 2.851771 3.146005 3.750749 2.071860 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260118 -0.663269 -0.301001 2 6 0 0.424862 -1.419761 0.497698 3 6 0 0.336793 1.415616 0.525788 4 6 0 1.228447 0.733678 -0.272548 5 1 0 1.855622 -1.155528 -1.086380 6 1 0 1.824808 1.284074 -1.017985 7 1 0 0.219985 2.503465 0.422225 8 1 0 0.334601 -2.502483 0.345167 9 6 0 -1.452258 0.662069 -0.279847 10 1 0 -2.022805 1.252270 0.451277 11 1 0 -1.264700 1.168789 -1.237723 12 6 0 -1.443801 -0.718019 -0.223750 13 1 0 -1.955737 -1.253675 0.587231 14 1 0 -1.290670 -1.298863 -1.144271 15 1 0 0.139912 -1.064540 1.499552 16 1 0 0.034014 1.004609 1.502868 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3683268 3.9013619 2.4681384 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 142.3925438254 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999877 -0.001523 -0.000396 0.015599 Ang= -1.80 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(RAM1) = 0.112021777062 A.U. after 14 cycles NFock= 13 Conv=0.36D-08 -V/T= 1.0052 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 -0.000512743 -0.001818341 -0.001011337 2 6 -0.001434186 0.002731452 -0.000641426 3 6 0.003852490 0.003143207 -0.002435049 4 6 -0.004153127 -0.005106352 -0.000879733 5 1 -0.000111695 -0.000186820 0.000131692 6 1 -0.000156801 -0.000050999 0.000691466 7 1 0.000465462 -0.000208433 0.000760697 8 1 -0.000039960 -0.000684024 0.000159709 9 6 -0.001029585 0.002085653 0.000962600 10 1 0.001361134 0.000129384 -0.000195373 11 1 0.000026804 0.000190955 0.001278178 12 6 0.000044301 -0.002443584 0.000231322 13 1 0.000889345 0.001450661 0.000826573 14 1 0.000117939 -0.000495432 0.000930374 15 1 0.001286639 -0.000299083 -0.000322827 16 1 -0.000606018 0.001561758 -0.000486866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005106352 RMS 0.001559319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006314095 RMS 0.000945348 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 13 14 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11514 0.00161 0.01001 0.01132 0.01497 Eigenvalues --- 0.01743 0.01855 0.02277 0.02533 0.02839 Eigenvalues --- 0.03363 0.03415 0.03701 0.04457 0.04705 Eigenvalues --- 0.04917 0.05144 0.05821 0.06100 0.06586 Eigenvalues --- 0.07018 0.07143 0.08448 0.10421 0.11078 Eigenvalues --- 0.11368 0.16485 0.18162 0.38648 0.38896 Eigenvalues --- 0.39065 0.39107 0.39431 0.40306 0.41205 Eigenvalues --- 0.41694 0.42294 0.42693 0.44838 0.55998 Eigenvalues --- 0.71863 0.80164 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D40 1 0.60363 0.56666 -0.17272 -0.16181 0.15647 R14 D24 D25 D3 R1 1 -0.15217 -0.15207 -0.15023 0.14468 -0.14091 RFO step: Lambda0=1.340347430D-08 Lambda=-6.95805544D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02941629 RMS(Int)= 0.00048098 Iteration 2 RMS(Cart)= 0.00056676 RMS(Int)= 0.00013892 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00013892 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61019 0.00078 0.00000 0.00171 0.00185 2.61204 R2 2.64107 -0.00008 0.00000 -0.00139 -0.00131 2.63977 R3 2.08193 0.00024 0.00000 0.00026 0.00026 2.08219 R4 2.07328 0.00059 0.00000 0.00330 0.00330 2.07658 R5 4.01087 0.00185 0.00000 -0.00165 -0.00169 4.00918 R6 2.07963 0.00064 0.00000 0.00075 0.00075 2.08039 R7 2.60304 0.00631 0.00000 0.01126 0.01120 2.61424 R8 2.07680 -0.00034 0.00000 -0.00024 -0.00024 2.07656 R9 3.97184 0.00217 0.00000 0.02965 0.02964 4.00148 R10 2.08324 -0.00017 0.00000 -0.00270 -0.00270 2.08053 R11 2.08235 0.00023 0.00000 -0.00044 -0.00044 2.08191 R12 2.07733 0.00073 0.00000 0.00170 0.00170 2.07903 R13 2.07824 0.00062 0.00000 -0.00006 -0.00006 2.07818 R14 2.61019 0.00165 0.00000 0.00430 0.00422 2.61441 R15 2.07586 0.00075 0.00000 0.00317 0.00317 2.07903 R16 2.07714 0.00085 0.00000 0.00101 0.00101 2.07815 A1 2.11994 -0.00070 0.00000 -0.00463 -0.00462 2.11532 A2 2.08790 0.00027 0.00000 0.00016 0.00013 2.08803 A3 2.06391 0.00037 0.00000 0.00275 0.00270 2.06661 A4 2.10581 -0.00101 0.00000 -0.01173 -0.01172 2.09409 A5 1.72619 0.00171 0.00000 0.01007 0.00974 1.73593 A6 2.10158 0.00096 0.00000 0.01476 0.01477 2.11635 A7 1.77889 -0.00065 0.00000 -0.00544 -0.00522 1.77367 A8 2.00844 -0.00019 0.00000 -0.00563 -0.00563 2.00281 A9 1.54555 -0.00042 0.00000 0.00342 0.00332 1.54887 A10 2.09929 -0.00003 0.00000 -0.00559 -0.00549 2.09380 A11 1.72273 0.00065 0.00000 0.00984 0.00956 1.73229 A12 2.10237 0.00055 0.00000 0.01337 0.01313 2.11551 A13 1.80112 -0.00108 0.00000 -0.02697 -0.02687 1.77425 A14 2.00797 -0.00055 0.00000 -0.00637 -0.00627 2.00170 A15 1.54307 0.00051 0.00000 0.01503 0.01488 1.55796 A16 2.11917 -0.00122 0.00000 -0.00572 -0.00593 2.11325 A17 2.06373 0.00048 0.00000 0.00421 0.00427 2.06800 A18 2.08876 0.00068 0.00000 -0.00017 -0.00009 2.08867 A19 1.56516 0.00048 0.00000 0.00944 0.00959 1.57474 A20 1.59429 0.00077 0.00000 -0.00641 -0.00608 1.58821 A21 1.91499 -0.00053 0.00000 0.00288 0.00237 1.91736 A22 2.00471 0.00036 0.00000 0.00621 0.00620 2.01091 A23 2.10902 -0.00051 0.00000 -0.01311 -0.01301 2.09601 A24 2.08828 -0.00010 0.00000 0.00482 0.00479 2.09307 A25 1.92788 -0.00047 0.00000 -0.00826 -0.00886 1.91902 A26 1.56894 0.00110 0.00000 0.01005 0.01032 1.57925 A27 1.55809 0.00034 0.00000 0.02188 0.02199 1.58008 A28 2.11104 -0.00111 0.00000 -0.01747 -0.01751 2.09353 A29 2.08844 0.00047 0.00000 0.00534 0.00542 2.09385 A30 2.01033 0.00030 0.00000 0.00352 0.00326 2.01359 D1 2.95655 0.00005 0.00000 -0.00332 -0.00345 2.95310 D2 1.04316 0.00006 0.00000 0.00086 0.00075 1.04391 D3 -0.59000 -0.00065 0.00000 -0.01203 -0.01211 -0.60211 D4 -0.02024 0.00045 0.00000 0.00865 0.00860 -0.01164 D5 -1.93362 0.00045 0.00000 0.01283 0.01280 -1.92082 D6 2.71640 -0.00026 0.00000 -0.00006 -0.00007 2.71634 D7 -0.03223 0.00045 0.00000 0.02439 0.02441 -0.00782 D8 -3.01073 0.00076 0.00000 0.03616 0.03625 -2.97448 D9 2.94675 0.00006 0.00000 0.01236 0.01228 2.95903 D10 -0.03175 0.00037 0.00000 0.02412 0.02412 -0.00763 D11 -0.83523 -0.00110 0.00000 -0.04996 -0.05006 -0.88529 D12 -2.98633 -0.00025 0.00000 -0.03332 -0.03333 -3.01967 D13 1.28646 -0.00053 0.00000 -0.03651 -0.03666 1.24980 D14 -3.00105 -0.00042 0.00000 -0.03919 -0.03922 -3.04026 D15 1.13103 0.00043 0.00000 -0.02254 -0.02249 1.10854 D16 -0.87936 0.00015 0.00000 -0.02574 -0.02581 -0.90517 D17 1.26911 -0.00009 0.00000 -0.03379 -0.03380 1.23531 D18 -0.88199 0.00076 0.00000 -0.01714 -0.01708 -0.89907 D19 -2.89239 0.00048 0.00000 -0.02033 -0.02040 -2.91279 D20 -2.97740 0.00050 0.00000 0.02614 0.02619 -2.95121 D21 -0.00120 0.00017 0.00000 0.01460 0.01461 0.01341 D22 -1.04171 -0.00039 0.00000 -0.00223 -0.00215 -1.04387 D23 1.93449 -0.00072 0.00000 -0.01377 -0.01373 1.92076 D24 0.58662 0.00070 0.00000 0.02382 0.02390 0.61052 D25 -2.72037 0.00037 0.00000 0.01228 0.01232 -2.70805 D26 3.11409 -0.00023 0.00000 -0.05320 -0.05323 3.06086 D27 -1.16440 0.00015 0.00000 -0.04679 -0.04687 -1.21127 D28 0.96983 0.00024 0.00000 -0.04361 -0.04371 0.92611 D29 -1.00410 -0.00039 0.00000 -0.06471 -0.06466 -1.06877 D30 1.00060 -0.00001 0.00000 -0.05831 -0.05830 0.94230 D31 3.13482 0.00008 0.00000 -0.05512 -0.05515 3.07968 D32 1.00955 -0.00091 0.00000 -0.06974 -0.06981 0.93975 D33 3.01426 -0.00053 0.00000 -0.06334 -0.06344 2.95081 D34 -1.13470 -0.00044 0.00000 -0.06015 -0.06029 -1.19499 D35 -0.08039 -0.00015 0.00000 0.05625 0.05600 -0.02439 D36 1.71370 0.00035 0.00000 0.05424 0.05407 1.76776 D37 -1.84932 -0.00050 0.00000 0.03162 0.03157 -1.81775 D38 -1.85973 -0.00014 0.00000 0.04880 0.04874 -1.81099 D39 -0.06565 0.00036 0.00000 0.04678 0.04681 -0.01884 D40 2.65453 -0.00050 0.00000 0.02417 0.02431 2.67884 D41 1.72533 0.00042 0.00000 0.05256 0.05236 1.77769 D42 -2.76377 0.00092 0.00000 0.05055 0.05043 -2.71334 D43 -0.04360 0.00006 0.00000 0.02793 0.02793 -0.01567 Item Value Threshold Converged? Maximum Force 0.006314 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.108908 0.001800 NO RMS Displacement 0.029434 0.001200 NO Predicted change in Energy=-3.712385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.182186 0.516776 -0.034027 2 6 0 1.563906 0.505616 0.001829 3 6 0 0.122261 2.936705 -0.060527 4 6 0 -0.531074 1.717337 -0.069431 5 1 0 -0.374756 -0.419094 0.133387 6 1 0 -1.624141 1.683289 0.063941 7 1 0 -0.447788 3.863724 0.091758 8 1 0 2.100357 -0.431139 0.207366 9 6 0 1.150040 2.758838 1.782241 10 1 0 1.659155 3.716116 1.595678 11 1 0 0.204324 2.831787 2.338746 12 6 0 1.874690 1.580524 1.804333 13 1 0 2.958726 1.598791 1.617485 14 1 0 1.511885 0.723395 2.390050 15 1 0 2.155243 1.268959 -0.526935 16 1 0 1.088859 3.069759 -0.570549 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382230 0.000000 3 C 2.420816 2.827087 0.000000 4 C 1.396904 2.421216 1.383395 0.000000 5 H 1.101846 2.151930 3.397943 2.151723 0.000000 6 H 2.152479 3.399179 2.153245 1.101701 2.446590 7 H 3.408042 3.915596 1.098868 2.154041 4.283643 8 H 2.153183 1.098879 3.914972 3.408372 2.476248 9 C 3.043421 2.901407 2.117489 2.709161 3.891398 10 H 3.882415 3.585629 2.390092 3.400706 4.834775 11 H 3.315089 3.566611 2.402968 2.753566 3.970790 12 C 2.715823 2.121564 2.896193 3.052442 3.442462 13 H 3.406967 2.398103 3.556863 3.877943 4.169713 14 H 2.772533 2.398694 3.582614 3.348231 3.155507 15 H 2.168339 1.100893 2.670567 2.761639 3.112306 16 H 2.761817 2.669853 1.100971 2.168950 3.848349 6 7 8 9 10 6 H 0.000000 7 H 2.477676 0.000000 8 H 4.285238 4.995224 0.000000 9 C 3.435905 2.575182 3.682294 0.000000 10 H 4.154351 2.592831 4.395656 1.100175 0.000000 11 H 3.136410 2.557167 4.334098 1.099726 1.857612 12 C 3.909136 3.679649 2.578375 1.383484 2.156558 13 H 4.839763 4.366017 2.616457 2.155040 2.484437 14 H 4.020801 4.357079 2.538377 2.154853 3.099854 15 H 3.847668 3.727111 1.852713 2.926169 3.277219 16 H 3.112113 1.852111 3.726200 2.374033 2.331427 11 12 13 14 15 11 H 0.000000 12 C 2.154385 0.000000 13 H 3.102777 1.100173 0.000000 14 H 2.481464 1.099710 1.859172 0.000000 15 H 3.802716 2.368670 2.313636 3.036504 0.000000 16 H 3.050087 2.911256 3.232281 3.801252 2.093312 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253492 -0.699393 -0.290588 2 6 0 0.383231 -1.416600 0.508673 3 6 0 0.383645 1.410475 0.516985 4 6 0 1.257690 0.697489 -0.283939 5 1 0 1.838291 -1.221671 -1.064733 6 1 0 1.850992 1.224829 -1.047909 7 1 0 0.274878 2.495397 0.380516 8 1 0 0.269605 -2.499792 0.362654 9 6 0 -1.451372 0.695323 -0.260853 10 1 0 -2.001732 1.260839 0.505750 11 1 0 -1.281413 1.230795 -1.206254 12 6 0 -1.461898 -0.688011 -0.243453 13 1 0 -2.006733 -1.223226 0.548430 14 1 0 -1.315085 -1.250269 -1.177088 15 1 0 0.092433 -1.052953 1.506251 16 1 0 0.090043 1.040351 1.511441 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3775148 3.8546053 2.4536550 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 142.1834688933 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.001505 -0.000521 0.012510 Ang= 1.45 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(RAM1) = 0.111671853933 A.U. after 14 cycles NFock= 13 Conv=0.14D-08 -V/T= 1.0052 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 0.000243107 -0.000170133 -0.000169374 2 6 0.000096246 0.000311796 0.000472436 3 6 -0.000401377 -0.000842686 0.000131950 4 6 0.000677514 0.001126619 -0.000025956 5 1 0.000010107 -0.000021705 -0.000054386 6 1 0.000041093 0.000030479 0.000194337 7 1 -0.000052766 -0.000024643 0.000047352 8 1 0.000009264 0.000045055 0.000020491 9 6 -0.000244264 -0.000148737 -0.000497423 10 1 0.000067272 -0.000112110 -0.000265203 11 1 0.000090836 0.000060124 0.000196390 12 6 -0.000435915 0.000026034 -0.000401967 13 1 -0.000067288 -0.000091059 0.000080683 14 1 0.000085507 0.000017484 -0.000072782 15 1 -0.000100437 -0.000118550 -0.000013387 16 1 -0.000018899 -0.000087968 0.000356839 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126619 RMS 0.000293238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001142269 RMS 0.000171386 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 16 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11434 0.00049 0.00998 0.01195 0.01577 Eigenvalues --- 0.01790 0.01887 0.02274 0.02537 0.02817 Eigenvalues --- 0.03341 0.03411 0.03705 0.04466 0.04829 Eigenvalues --- 0.04976 0.05150 0.05867 0.06039 0.06570 Eigenvalues --- 0.07004 0.07086 0.08506 0.10403 0.11105 Eigenvalues --- 0.11409 0.16783 0.18190 0.38701 0.38899 Eigenvalues --- 0.39073 0.39110 0.39509 0.40341 0.41208 Eigenvalues --- 0.41698 0.42293 0.42697 0.44979 0.56194 Eigenvalues --- 0.72051 0.80446 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 -0.60154 -0.56172 0.18166 0.16065 0.15993 D25 D40 R14 D3 D6 1 0.15853 -0.15680 0.15226 -0.14195 -0.13962 RFO step: Lambda0=6.836348654D-07 Lambda=-1.33687616D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04550013 RMS(Int)= 0.00117295 Iteration 2 RMS(Cart)= 0.00142466 RMS(Int)= 0.00034981 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00034981 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61204 -0.00024 0.00000 -0.00015 -0.00008 2.61196 R2 2.63977 0.00022 0.00000 0.00271 0.00296 2.64273 R3 2.08219 0.00001 0.00000 -0.00011 -0.00011 2.08208 R4 2.07658 -0.00003 0.00000 -0.00004 -0.00004 2.07655 R5 4.00918 -0.00053 0.00000 -0.02146 -0.02149 3.98768 R6 2.08039 -0.00013 0.00000 -0.00007 -0.00007 2.08032 R7 2.61424 -0.00114 0.00000 -0.01231 -0.01212 2.60212 R8 2.07656 0.00001 0.00000 0.00073 0.00073 2.07729 R9 4.00148 -0.00061 0.00000 0.00395 0.00381 4.00528 R10 2.08053 -0.00019 0.00000 -0.00150 -0.00150 2.07903 R11 2.08191 -0.00002 0.00000 0.00106 0.00106 2.08298 R12 2.07903 -0.00002 0.00000 0.00045 0.00045 2.07948 R13 2.07818 0.00003 0.00000 -0.00061 -0.00061 2.07757 R14 2.61441 -0.00030 0.00000 -0.00189 -0.00215 2.61226 R15 2.07903 -0.00008 0.00000 -0.00003 -0.00003 2.07900 R16 2.07815 -0.00008 0.00000 -0.00038 -0.00038 2.07777 A1 2.11532 -0.00009 0.00000 0.00006 -0.00024 2.11508 A2 2.08803 0.00002 0.00000 0.00101 0.00116 2.08919 A3 2.06661 0.00006 0.00000 -0.00125 -0.00113 2.06547 A4 2.09409 0.00006 0.00000 0.00237 0.00256 2.09665 A5 1.73593 -0.00010 0.00000 -0.00750 -0.00804 1.72788 A6 2.11635 -0.00005 0.00000 -0.00033 -0.00043 2.11591 A7 1.77367 0.00004 0.00000 0.00307 0.00346 1.77712 A8 2.00281 -0.00001 0.00000 -0.00107 -0.00111 2.00170 A9 1.54887 0.00006 0.00000 0.00221 0.00223 1.55111 A10 2.09380 0.00002 0.00000 -0.00094 -0.00086 2.09294 A11 1.73229 0.00003 0.00000 0.01151 0.01070 1.74298 A12 2.11551 -0.00001 0.00000 0.00366 0.00371 2.11922 A13 1.77425 -0.00003 0.00000 -0.00144 -0.00092 1.77333 A14 2.00170 0.00005 0.00000 0.00351 0.00335 2.00505 A15 1.55796 -0.00018 0.00000 -0.02662 -0.02652 1.53143 A16 2.11325 0.00015 0.00000 0.00761 0.00743 2.12068 A17 2.06800 -0.00004 0.00000 -0.00604 -0.00600 2.06200 A18 2.08867 -0.00011 0.00000 -0.00205 -0.00196 2.08670 A19 1.57474 -0.00007 0.00000 -0.00488 -0.00408 1.57067 A20 1.58821 0.00006 0.00000 -0.00880 -0.00820 1.58001 A21 1.91736 0.00004 0.00000 0.01061 0.00889 1.92625 A22 2.01091 0.00005 0.00000 0.00282 0.00271 2.01362 A23 2.09601 -0.00004 0.00000 -0.00779 -0.00766 2.08835 A24 2.09307 -0.00003 0.00000 0.00614 0.00630 2.09936 A25 1.91902 0.00005 0.00000 -0.00332 -0.00493 1.91408 A26 1.57925 -0.00012 0.00000 -0.02443 -0.02386 1.55539 A27 1.58008 0.00006 0.00000 0.02496 0.02568 1.60576 A28 2.09353 0.00006 0.00000 0.00394 0.00398 2.09751 A29 2.09385 0.00001 0.00000 0.00198 0.00195 2.09581 A30 2.01359 -0.00006 0.00000 -0.00510 -0.00498 2.00861 D1 2.95310 -0.00007 0.00000 0.00229 0.00205 2.95515 D2 1.04391 -0.00007 0.00000 0.00269 0.00229 1.04620 D3 -0.60211 -0.00007 0.00000 0.00479 0.00471 -0.59740 D4 -0.01164 -0.00003 0.00000 0.00363 0.00358 -0.00806 D5 -1.92082 -0.00003 0.00000 0.00402 0.00381 -1.91701 D6 2.71634 -0.00003 0.00000 0.00612 0.00624 2.72258 D7 -0.00782 0.00003 0.00000 0.01676 0.01674 0.00892 D8 -2.97448 0.00007 0.00000 0.02020 0.02039 -2.95409 D9 2.95903 -0.00002 0.00000 0.01566 0.01546 2.97449 D10 -0.00763 0.00003 0.00000 0.01910 0.01912 0.01148 D11 -0.88529 0.00004 0.00000 -0.07462 -0.07437 -0.95966 D12 -3.01967 0.00002 0.00000 -0.06750 -0.06751 -3.08718 D13 1.24980 0.00008 0.00000 -0.06239 -0.06215 1.18765 D14 -3.04026 -0.00001 0.00000 -0.07553 -0.07540 -3.11567 D15 1.10854 -0.00003 0.00000 -0.06840 -0.06854 1.04000 D16 -0.90517 0.00003 0.00000 -0.06330 -0.06318 -0.96835 D17 1.23531 -0.00002 0.00000 -0.07513 -0.07502 1.16029 D18 -0.89907 -0.00003 0.00000 -0.06801 -0.06815 -0.96723 D19 -2.91279 0.00003 0.00000 -0.06290 -0.06279 -2.97558 D20 -2.95121 0.00002 0.00000 0.01055 0.01090 -2.94031 D21 0.01341 -0.00001 0.00000 0.00669 0.00681 0.02022 D22 -1.04387 0.00002 0.00000 0.01615 0.01663 -1.02724 D23 1.92076 -0.00002 0.00000 0.01229 0.01254 1.93330 D24 0.61052 -0.00018 0.00000 -0.00755 -0.00749 0.60303 D25 -2.70805 -0.00022 0.00000 -0.01141 -0.01157 -2.71962 D26 3.06086 -0.00010 0.00000 -0.09611 -0.09610 2.96475 D27 -1.21127 -0.00005 0.00000 -0.09350 -0.09353 -1.30479 D28 0.92611 -0.00004 0.00000 -0.08800 -0.08805 0.83807 D29 -1.06877 -0.00008 0.00000 -0.09351 -0.09350 -1.16227 D30 0.94230 -0.00002 0.00000 -0.09090 -0.09093 0.85137 D31 3.07968 -0.00001 0.00000 -0.08540 -0.08545 2.99423 D32 0.93975 -0.00006 0.00000 -0.09593 -0.09584 0.84391 D33 2.95081 -0.00001 0.00000 -0.09332 -0.09326 2.85755 D34 -1.19499 0.00000 0.00000 -0.08782 -0.08778 -1.28277 D35 -0.02439 0.00009 0.00000 0.09585 0.09599 0.07160 D36 1.76776 0.00000 0.00000 0.06484 0.06471 1.83248 D37 -1.81775 -0.00001 0.00000 0.06566 0.06593 -1.75182 D38 -1.81099 0.00017 0.00000 0.09872 0.09901 -1.71198 D39 -0.01884 0.00008 0.00000 0.06772 0.06773 0.04889 D40 2.67884 0.00007 0.00000 0.06853 0.06895 2.74778 D41 1.77769 0.00018 0.00000 0.09504 0.09491 1.87261 D42 -2.71334 0.00009 0.00000 0.06403 0.06364 -2.64970 D43 -0.01567 0.00008 0.00000 0.06485 0.06485 0.04918 Item Value Threshold Converged? Maximum Force 0.001142 0.000450 NO RMS Force 0.000171 0.000300 YES Maximum Displacement 0.161592 0.001800 NO RMS Displacement 0.045454 0.001200 NO Predicted change in Energy=-7.716763D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.198424 0.514648 -0.045047 2 6 0 1.579847 0.521413 0.000418 3 6 0 0.094317 2.934067 -0.051771 4 6 0 -0.531279 1.707477 -0.065513 5 1 0 -0.348076 -0.430360 0.104074 6 1 0 -1.622525 1.651972 0.079698 7 1 0 -0.492717 3.846984 0.122387 8 1 0 2.129986 -0.410322 0.192017 9 6 0 1.175821 2.769809 1.763626 10 1 0 1.729222 3.688385 1.516889 11 1 0 0.251113 2.917297 2.339688 12 6 0 1.845267 1.561564 1.817158 13 1 0 2.933457 1.524771 1.659562 14 1 0 1.430228 0.726934 2.400298 15 1 0 2.163872 1.304039 -0.507812 16 1 0 1.056916 3.092704 -0.560326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382188 0.000000 3 C 2.421668 2.833800 0.000000 4 C 1.398473 2.422384 1.376983 0.000000 5 H 1.101789 2.152558 3.396965 2.152363 0.000000 6 H 2.150563 3.397003 2.146764 1.102263 2.441499 7 H 3.407371 3.920436 1.099253 2.148089 4.279828 8 H 2.154693 1.098861 3.922796 3.410825 2.479703 9 C 3.051616 2.885728 2.119504 2.718177 3.913752 10 H 3.854296 3.514500 2.388013 3.396743 4.824446 11 H 3.385626 3.602496 2.396652 2.803711 4.069866 12 C 2.697394 2.110191 2.905596 3.035409 3.422451 13 H 3.377343 2.364687 3.602151 3.874746 4.124383 14 H 2.746292 2.413307 3.559317 3.299878 3.126394 15 H 2.168012 1.100857 2.673579 2.760839 3.113267 16 H 2.765664 2.683175 1.100178 2.164730 3.850637 6 7 8 9 10 6 H 0.000000 7 H 2.469082 0.000000 8 H 4.283341 5.000808 0.000000 9 C 3.451943 2.576429 3.673367 0.000000 10 H 4.176925 2.628079 4.326119 1.100415 0.000000 11 H 3.196736 2.516748 4.383573 1.099402 1.859134 12 C 3.879757 3.682603 2.571086 1.382346 2.151045 13 H 4.823807 4.415229 2.558093 2.156440 2.480275 14 H 3.944639 4.315241 2.580605 2.154858 3.104835 15 H 3.847470 3.731111 1.852010 2.878222 3.158076 16 H 3.108817 1.853752 3.740146 2.349288 2.263108 11 12 13 14 15 11 H 0.000000 12 C 2.156937 0.000000 13 H 3.097849 1.100158 0.000000 14 H 2.488308 1.099507 1.856052 0.000000 15 H 3.790714 2.360787 2.310518 3.054241 0.000000 16 H 3.014991 2.935697 3.302684 3.808087 2.104147 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.239796 -0.728001 -0.275155 2 6 0 0.345304 -1.417030 0.522071 3 6 0 0.417746 1.415715 0.495032 4 6 0 1.268969 0.670093 -0.289538 5 1 0 1.825606 -1.271244 -1.033872 6 1 0 1.869075 1.169636 -1.067557 7 1 0 0.326894 2.498631 0.329518 8 1 0 0.213708 -2.500476 0.394310 9 6 0 -1.448101 0.716038 -0.227023 10 1 0 -1.961118 1.233714 0.597439 11 1 0 -1.323831 1.304005 -1.147641 12 6 0 -1.456869 -0.665342 -0.277956 13 1 0 -2.012515 -1.243034 0.475620 14 1 0 -1.293099 -1.182605 -1.234269 15 1 0 0.043732 -1.030255 1.507639 16 1 0 0.110484 1.072790 1.494224 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759565 3.8732200 2.4557104 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 142.2620385782 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999963 0.000615 0.000388 0.008612 Ang= 0.99 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(RAM1) = 0.111819719361 A.U. after 14 cycles NFock= 13 Conv=0.25D-08 -V/T= 1.0052 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 0.000002605 0.000464404 -0.000445956 2 6 -0.000863976 0.000080554 -0.000217453 3 6 0.002115255 0.004083242 0.000214008 4 6 -0.002350067 -0.005260424 0.000235899 5 1 0.000097264 0.000008704 0.000082338 6 1 -0.000113405 -0.000103904 -0.000111831 7 1 0.000251253 0.000161156 -0.000361633 8 1 -0.000215077 -0.000127084 -0.000002370 9 6 0.000429293 0.000724852 0.000861608 10 1 0.000063035 0.000379949 0.000990415 11 1 -0.000212619 -0.000343110 -0.000349613 12 6 0.000487838 -0.000675465 0.000161498 13 1 0.000391997 0.000468969 0.000230696 14 1 -0.000117280 0.000075214 0.000311384 15 1 -0.000059750 -0.000075893 -0.000482070 16 1 0.000093636 0.000138837 -0.001116919 ------------------------------------------------------------------- Cartesian Forces: Max 0.005260424 RMS 0.001133214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005082473 RMS 0.000646748 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 15 16 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11203 0.00139 0.01084 0.01191 0.01596 Eigenvalues --- 0.01713 0.01821 0.02281 0.02523 0.02911 Eigenvalues --- 0.03324 0.03421 0.03707 0.04471 0.04817 Eigenvalues --- 0.05065 0.05190 0.05901 0.06041 0.06598 Eigenvalues --- 0.07069 0.07249 0.08518 0.10415 0.11122 Eigenvalues --- 0.11462 0.17014 0.18204 0.38751 0.38906 Eigenvalues --- 0.39091 0.39113 0.39702 0.40380 0.41210 Eigenvalues --- 0.41717 0.42294 0.42697 0.45350 0.56654 Eigenvalues --- 0.72279 0.80734 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 0.61005 0.56490 -0.17342 -0.16253 -0.15637 D25 R14 D40 D6 D3 1 -0.15395 -0.15255 0.14888 0.14035 0.13946 RFO step: Lambda0=1.198714550D-07 Lambda=-3.05947659D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02814824 RMS(Int)= 0.00046058 Iteration 2 RMS(Cart)= 0.00055411 RMS(Int)= 0.00013209 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61196 -0.00034 0.00000 -0.00023 -0.00020 2.61176 R2 2.64273 -0.00103 0.00000 -0.00225 -0.00216 2.64057 R3 2.08208 -0.00004 0.00000 0.00007 0.00007 2.08215 R4 2.07655 0.00000 0.00000 0.00004 0.00004 2.07658 R5 3.98768 0.00118 0.00000 0.01525 0.01524 4.00293 R6 2.08032 0.00014 0.00000 -0.00014 -0.00014 2.08018 R7 2.60212 0.00508 0.00000 0.00988 0.00994 2.61206 R8 2.07729 -0.00006 0.00000 -0.00064 -0.00064 2.07664 R9 4.00528 0.00129 0.00000 0.00132 0.00126 4.00654 R10 2.07903 0.00062 0.00000 0.00111 0.00111 2.08014 R11 2.08298 0.00010 0.00000 -0.00078 -0.00078 2.08219 R12 2.07948 0.00013 0.00000 -0.00035 -0.00035 2.07913 R13 2.07757 -0.00005 0.00000 0.00033 0.00033 2.07790 R14 2.61226 0.00070 0.00000 0.00142 0.00132 2.61358 R15 2.07900 0.00034 0.00000 0.00021 0.00021 2.07920 R16 2.07777 0.00015 0.00000 0.00033 0.00033 2.07809 A1 2.11508 0.00020 0.00000 -0.00005 -0.00016 2.11491 A2 2.08919 -0.00019 0.00000 -0.00112 -0.00106 2.08813 A3 2.06547 -0.00003 0.00000 0.00109 0.00113 2.06661 A4 2.09665 -0.00041 0.00000 -0.00251 -0.00243 2.09422 A5 1.72788 0.00042 0.00000 0.00463 0.00444 1.73233 A6 2.11591 0.00014 0.00000 0.00048 0.00044 2.11635 A7 1.77712 -0.00014 0.00000 -0.00368 -0.00354 1.77358 A8 2.00170 0.00011 0.00000 0.00116 0.00115 2.00286 A9 1.55111 0.00018 0.00000 0.00127 0.00128 1.55238 A10 2.09294 0.00011 0.00000 0.00065 0.00069 2.09363 A11 1.74298 -0.00036 0.00000 -0.00761 -0.00792 1.73506 A12 2.11922 -0.00012 0.00000 -0.00340 -0.00338 2.11583 A13 1.77333 0.00009 0.00000 0.00106 0.00125 1.77459 A14 2.00505 -0.00020 0.00000 -0.00179 -0.00187 2.00318 A15 1.53143 0.00082 0.00000 0.01899 0.01903 1.55046 A16 2.12068 -0.00050 0.00000 -0.00532 -0.00540 2.11528 A17 2.06200 0.00015 0.00000 0.00427 0.00430 2.06630 A18 2.08670 0.00036 0.00000 0.00135 0.00139 2.08809 A19 1.57067 0.00038 0.00000 0.00456 0.00487 1.57553 A20 1.58001 0.00009 0.00000 0.00283 0.00305 1.58306 A21 1.92625 -0.00031 0.00000 -0.00559 -0.00623 1.92002 A22 2.01362 -0.00006 0.00000 -0.00170 -0.00174 2.01188 A23 2.08835 0.00005 0.00000 0.00497 0.00503 2.09338 A24 2.09936 -0.00004 0.00000 -0.00398 -0.00393 2.09543 A25 1.91408 0.00013 0.00000 0.00419 0.00359 1.91768 A26 1.55539 0.00066 0.00000 0.01767 0.01788 1.57327 A27 1.60576 -0.00036 0.00000 -0.01767 -0.01740 1.58836 A28 2.09751 -0.00049 0.00000 -0.00318 -0.00320 2.09431 A29 2.09581 0.00014 0.00000 -0.00163 -0.00164 2.09417 A30 2.00861 0.00019 0.00000 0.00332 0.00339 2.01200 D1 2.95515 0.00006 0.00000 -0.00304 -0.00312 2.95203 D2 1.04620 0.00010 0.00000 -0.00075 -0.00089 1.04531 D3 -0.59740 -0.00040 0.00000 -0.00523 -0.00525 -0.60265 D4 -0.00806 0.00014 0.00000 -0.00266 -0.00268 -0.01074 D5 -1.91701 0.00019 0.00000 -0.00037 -0.00045 -1.91746 D6 2.72258 -0.00032 0.00000 -0.00485 -0.00481 2.71777 D7 0.00892 0.00007 0.00000 -0.00791 -0.00792 0.00100 D8 -2.95409 0.00001 0.00000 -0.01000 -0.00993 -2.96401 D9 2.97449 -0.00003 0.00000 -0.00850 -0.00857 2.96592 D10 0.01148 -0.00009 0.00000 -0.01059 -0.01058 0.00090 D11 -0.95966 -0.00041 0.00000 0.04344 0.04355 -0.91611 D12 -3.08718 -0.00018 0.00000 0.03876 0.03873 -3.04845 D13 1.18765 -0.00039 0.00000 0.03487 0.03496 1.22262 D14 -3.11567 -0.00007 0.00000 0.04569 0.04575 -3.06992 D15 1.04000 0.00016 0.00000 0.04100 0.04093 1.08093 D16 -0.96835 -0.00005 0.00000 0.03711 0.03716 -0.93119 D17 1.16029 -0.00021 0.00000 0.04449 0.04456 1.20485 D18 -0.96723 0.00002 0.00000 0.03981 0.03974 -0.92749 D19 -2.97558 -0.00018 0.00000 0.03592 0.03597 -2.93961 D20 -2.94031 -0.00019 0.00000 -0.01021 -0.01008 -2.95039 D21 0.02022 -0.00015 0.00000 -0.00782 -0.00777 0.01245 D22 -1.02724 -0.00028 0.00000 -0.01379 -0.01361 -1.04085 D23 1.93330 -0.00024 0.00000 -0.01139 -0.01130 1.92200 D24 0.60303 0.00045 0.00000 0.00337 0.00339 0.60642 D25 -2.71962 0.00049 0.00000 0.00576 0.00570 -2.71392 D26 2.96475 0.00018 0.00000 0.06145 0.06145 3.02620 D27 -1.30479 0.00013 0.00000 0.05981 0.05979 -1.24500 D28 0.83807 0.00004 0.00000 0.05532 0.05529 0.89336 D29 -1.16227 0.00021 0.00000 0.05977 0.05976 -1.10251 D30 0.85137 0.00015 0.00000 0.05813 0.05811 0.90948 D31 2.99423 0.00006 0.00000 0.05364 0.05361 3.04784 D32 0.84391 0.00018 0.00000 0.06195 0.06199 0.90590 D33 2.85755 0.00012 0.00000 0.06031 0.06034 2.91789 D34 -1.28277 0.00003 0.00000 0.05582 0.05584 -1.22693 D35 0.07160 -0.00048 0.00000 -0.05858 -0.05851 0.01309 D36 1.83248 0.00019 0.00000 -0.03522 -0.03526 1.79722 D37 -1.75182 -0.00018 0.00000 -0.03824 -0.03813 -1.78995 D38 -1.71198 -0.00077 0.00000 -0.06311 -0.06299 -1.77498 D39 0.04889 -0.00010 0.00000 -0.03974 -0.03975 0.00915 D40 2.74778 -0.00047 0.00000 -0.04277 -0.04262 2.70517 D41 1.87261 -0.00061 0.00000 -0.06089 -0.06093 1.81168 D42 -2.64970 0.00007 0.00000 -0.03753 -0.03768 -2.68738 D43 0.04918 -0.00031 0.00000 -0.04055 -0.04055 0.00864 Item Value Threshold Converged? Maximum Force 0.005082 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.099676 0.001800 NO RMS Displacement 0.028175 0.001200 NO Predicted change in Energy=-1.634234D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.188453 0.515698 -0.038625 2 6 0 1.570007 0.512588 -0.000472 3 6 0 0.112053 2.935984 -0.058415 4 6 0 -0.531704 1.712829 -0.066661 5 1 0 -0.363259 -0.424262 0.122961 6 1 0 -1.623629 1.670790 0.074785 7 1 0 -0.464035 3.858212 0.100422 8 1 0 2.111844 -0.422107 0.200267 9 6 0 1.160481 2.763615 1.776309 10 1 0 1.687812 3.706856 1.569613 11 1 0 0.220802 2.864551 2.338345 12 6 0 1.863211 1.572872 1.809734 13 1 0 2.950029 1.570565 1.638241 14 1 0 1.477923 0.723457 2.392267 15 1 0 2.157581 1.282875 -0.523101 16 1 0 1.076305 3.076858 -0.570324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382084 0.000000 3 C 2.421573 2.828752 0.000000 4 C 1.397331 2.421187 1.382245 0.000000 5 H 1.101826 2.151846 3.398540 2.152089 0.000000 6 H 2.151916 3.398000 2.151988 1.101850 2.445424 7 H 3.408442 3.916721 1.098913 2.152943 4.283719 8 H 2.153133 1.098881 3.916996 3.408452 2.476311 9 C 3.048272 2.896858 2.120171 2.713703 3.901014 10 H 3.875307 3.561235 2.393268 3.402909 4.833822 11 H 3.341878 3.580803 2.400289 2.770701 4.008160 12 C 2.709034 2.118258 2.900795 3.045663 3.433790 13 H 3.398665 2.389384 3.577306 3.879355 4.153707 14 H 2.759553 2.403777 3.573054 3.326227 3.139580 15 H 2.168119 1.100784 2.670747 2.761422 3.112289 16 H 2.762341 2.672818 1.100763 2.167936 3.848484 6 7 8 9 10 6 H 0.000000 7 H 2.475910 0.000000 8 H 4.283657 4.996624 0.000000 9 C 3.441035 2.577944 3.679379 0.000000 10 H 4.164819 2.609957 4.370727 1.100230 0.000000 11 H 3.154472 2.542571 4.353107 1.099577 1.858103 12 C 3.895855 3.682473 2.575295 1.383047 2.154603 13 H 4.834540 4.387943 2.596356 2.155206 2.482265 14 H 3.985949 4.341710 2.553240 2.154627 3.101851 15 H 3.847790 3.727467 1.852651 2.911029 3.236637 16 H 3.111726 1.852852 3.729465 2.368944 2.313043 11 12 13 14 15 11 H 0.000000 12 C 2.155313 0.000000 13 H 3.100520 1.100267 0.000000 14 H 2.483454 1.099680 1.858290 0.000000 15 H 3.800090 2.369149 2.319943 3.045365 0.000000 16 H 3.039296 2.923333 3.264586 3.804831 2.095177 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.251549 -0.705286 -0.285132 2 6 0 0.375865 -1.414475 0.515109 3 6 0 0.391318 1.414230 0.509646 4 6 0 1.258742 0.692024 -0.288222 5 1 0 1.837353 -1.234199 -1.053965 6 1 0 1.849360 1.211187 -1.060046 7 1 0 0.285462 2.498284 0.363938 8 1 0 0.259416 -2.498258 0.375855 9 6 0 -1.454651 0.697224 -0.247602 10 1 0 -1.995565 1.242230 0.540361 11 1 0 -1.302403 1.253869 -1.183570 12 6 0 -1.457266 -0.685790 -0.256687 13 1 0 -2.007132 -1.239913 0.518673 14 1 0 -1.298857 -1.229533 -1.199314 15 1 0 0.081691 -1.043170 1.508749 16 1 0 0.097341 1.051947 1.506646 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3759324 3.8580237 2.4539409 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 142.1948341541 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000322 -0.000477 -0.007482 Ang= -0.86 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(RAM1) = 0.111657861406 A.U. after 14 cycles NFock= 13 Conv=0.18D-08 -V/T= 1.0052 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 0.000113145 0.000042869 -0.000088436 2 6 -0.000087615 0.000050600 0.000215387 3 6 -0.000086789 -0.000358749 0.000053011 4 6 0.000144113 0.000284427 0.000041824 5 1 -0.000000262 0.000000977 -0.000005612 6 1 0.000010061 0.000016617 0.000018311 7 1 0.000075205 0.000002873 0.000010635 8 1 0.000002952 -0.000010198 -0.000026547 9 6 -0.000046834 0.000049382 -0.000134845 10 1 -0.000021753 0.000022008 0.000049344 11 1 -0.000033297 -0.000073794 -0.000018288 12 6 -0.000050985 -0.000023882 -0.000115508 13 1 -0.000038372 -0.000006790 -0.000064656 14 1 0.000055221 0.000031742 0.000043083 15 1 -0.000022777 -0.000034259 -0.000018905 16 1 -0.000012015 0.000006177 0.000041203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358749 RMS 0.000090604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000334322 RMS 0.000049070 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 16 17 18 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11149 0.00111 0.01084 0.01207 0.01626 Eigenvalues --- 0.01776 0.01815 0.02279 0.02530 0.02900 Eigenvalues --- 0.03335 0.03424 0.03709 0.04471 0.04818 Eigenvalues --- 0.05113 0.05186 0.05900 0.06059 0.06595 Eigenvalues --- 0.07049 0.07231 0.08554 0.10418 0.11129 Eigenvalues --- 0.11453 0.16910 0.18192 0.38759 0.38908 Eigenvalues --- 0.39092 0.39114 0.39748 0.40376 0.41211 Eigenvalues --- 0.41717 0.42294 0.42698 0.45459 0.56523 Eigenvalues --- 0.72161 0.80618 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 0.60811 0.56420 -0.17531 -0.16218 -0.15738 D25 R14 D40 D6 R1 1 -0.15508 -0.15298 0.15002 0.14090 -0.14045 RFO step: Lambda0=7.500270858D-08 Lambda=-1.26994820D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01078050 RMS(Int)= 0.00006342 Iteration 2 RMS(Cart)= 0.00007707 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61176 -0.00013 0.00000 -0.00048 -0.00048 2.61128 R2 2.64057 -0.00002 0.00000 0.00074 0.00076 2.64133 R3 2.08215 0.00000 0.00000 0.00005 0.00005 2.08220 R4 2.07658 0.00001 0.00000 0.00010 0.00010 2.07668 R5 4.00293 -0.00012 0.00000 0.00396 0.00395 4.00688 R6 2.08018 -0.00003 0.00000 0.00000 0.00000 2.08018 R7 2.61206 -0.00033 0.00000 -0.00274 -0.00273 2.60934 R8 2.07664 -0.00004 0.00000 -0.00004 -0.00004 2.07661 R9 4.00654 -0.00017 0.00000 -0.00557 -0.00557 4.00097 R10 2.08014 -0.00003 0.00000 -0.00005 -0.00005 2.08009 R11 2.08219 -0.00001 0.00000 -0.00002 -0.00002 2.08218 R12 2.07913 0.00000 0.00000 0.00002 0.00002 2.07915 R13 2.07790 0.00001 0.00000 0.00028 0.00028 2.07818 R14 2.61358 -0.00004 0.00000 -0.00013 -0.00014 2.61344 R15 2.07920 -0.00003 0.00000 -0.00017 -0.00017 2.07903 R16 2.07809 -0.00002 0.00000 -0.00011 -0.00011 2.07798 A1 2.11491 -0.00002 0.00000 0.00019 0.00017 2.11509 A2 2.08813 0.00001 0.00000 0.00016 0.00016 2.08830 A3 2.06661 0.00001 0.00000 -0.00047 -0.00046 2.06615 A4 2.09422 0.00002 0.00000 0.00074 0.00074 2.09496 A5 1.73233 0.00000 0.00000 0.00242 0.00238 1.73471 A6 2.11635 -0.00003 0.00000 -0.00001 -0.00001 2.11634 A7 1.77358 0.00002 0.00000 0.00159 0.00161 1.77519 A8 2.00286 0.00000 0.00000 -0.00114 -0.00114 2.00172 A9 1.55238 0.00001 0.00000 -0.00329 -0.00329 1.54909 A10 2.09363 0.00001 0.00000 0.00129 0.00129 2.09492 A11 1.73506 0.00004 0.00000 -0.00109 -0.00113 1.73393 A12 2.11583 0.00003 0.00000 0.00148 0.00148 2.11731 A13 1.77459 -0.00005 0.00000 -0.00212 -0.00209 1.77250 A14 2.00318 -0.00002 0.00000 -0.00169 -0.00170 2.00148 A15 1.55046 -0.00002 0.00000 0.00046 0.00047 1.55093 A16 2.11528 0.00002 0.00000 -0.00060 -0.00062 2.11466 A17 2.06630 0.00001 0.00000 -0.00013 -0.00013 2.06617 A18 2.08809 -0.00003 0.00000 0.00047 0.00048 2.08857 A19 1.57553 0.00001 0.00000 -0.00148 -0.00144 1.57409 A20 1.58306 0.00002 0.00000 0.00520 0.00524 1.58830 A21 1.92002 -0.00003 0.00000 -0.00205 -0.00214 1.91788 A22 2.01188 0.00001 0.00000 0.00063 0.00062 2.01251 A23 2.09338 0.00002 0.00000 0.00085 0.00085 2.09423 A24 2.09543 -0.00002 0.00000 -0.00206 -0.00205 2.09338 A25 1.91768 0.00000 0.00000 0.00194 0.00185 1.91952 A26 1.57327 -0.00003 0.00000 -0.00034 -0.00030 1.57297 A27 1.58836 0.00002 0.00000 -0.00331 -0.00327 1.58509 A28 2.09431 0.00001 0.00000 0.00015 0.00016 2.09447 A29 2.09417 -0.00001 0.00000 0.00075 0.00075 2.09492 A30 2.01200 0.00000 0.00000 -0.00027 -0.00027 2.01173 D1 2.95203 0.00001 0.00000 -0.00040 -0.00041 2.95161 D2 1.04531 -0.00002 0.00000 -0.00422 -0.00425 1.04107 D3 -0.60265 -0.00003 0.00000 -0.00181 -0.00181 -0.60446 D4 -0.01074 0.00002 0.00000 0.00046 0.00046 -0.01028 D5 -1.91746 -0.00001 0.00000 -0.00336 -0.00337 -1.92083 D6 2.71777 -0.00002 0.00000 -0.00095 -0.00094 2.71683 D7 0.00100 0.00001 0.00000 -0.00211 -0.00212 -0.00111 D8 -2.96401 0.00001 0.00000 -0.00043 -0.00042 -2.96444 D9 2.96592 0.00000 0.00000 -0.00290 -0.00291 2.96300 D10 0.00090 0.00000 0.00000 -0.00122 -0.00122 -0.00032 D11 -0.91611 0.00004 0.00000 0.01984 0.01985 -0.89626 D12 -3.04845 0.00003 0.00000 0.01938 0.01938 -3.02906 D13 1.22262 0.00004 0.00000 0.01969 0.01969 1.24231 D14 -3.06992 0.00001 0.00000 0.01767 0.01767 -3.05225 D15 1.08093 0.00000 0.00000 0.01720 0.01720 1.09813 D16 -0.93119 0.00001 0.00000 0.01751 0.01751 -0.91368 D17 1.20485 0.00001 0.00000 0.01943 0.01943 1.22428 D18 -0.92749 0.00000 0.00000 0.01896 0.01896 -0.90853 D19 -2.93961 0.00001 0.00000 0.01927 0.01927 -2.92034 D20 -2.95039 0.00001 0.00000 -0.00113 -0.00111 -2.95151 D21 0.01245 0.00001 0.00000 -0.00290 -0.00289 0.00956 D22 -1.04085 -0.00002 0.00000 -0.00394 -0.00392 -1.04477 D23 1.92200 -0.00002 0.00000 -0.00571 -0.00570 1.91630 D24 0.60642 -0.00002 0.00000 -0.00376 -0.00375 0.60266 D25 -2.71392 -0.00002 0.00000 -0.00552 -0.00553 -2.71945 D26 3.02620 0.00003 0.00000 0.01962 0.01962 3.04581 D27 -1.24500 0.00004 0.00000 0.02028 0.02027 -1.22472 D28 0.89336 0.00002 0.00000 0.01981 0.01981 0.91317 D29 -1.10251 0.00003 0.00000 0.01990 0.01991 -1.08260 D30 0.90948 0.00004 0.00000 0.02057 0.02057 0.93005 D31 3.04784 0.00002 0.00000 0.02010 0.02010 3.06794 D32 0.90590 0.00001 0.00000 0.01811 0.01812 0.92402 D33 2.91789 0.00001 0.00000 0.01877 0.01877 2.93667 D34 -1.22693 -0.00001 0.00000 0.01831 0.01831 -1.20863 D35 0.01309 -0.00001 0.00000 -0.02247 -0.02246 -0.00937 D36 1.79722 -0.00003 0.00000 -0.02152 -0.02153 1.77569 D37 -1.78995 -0.00003 0.00000 -0.01998 -0.01997 -1.80992 D38 -1.77498 0.00000 0.00000 -0.01965 -0.01964 -1.79462 D39 0.00915 -0.00003 0.00000 -0.01871 -0.01870 -0.00956 D40 2.70517 -0.00003 0.00000 -0.01717 -0.01715 2.68802 D41 1.81168 -0.00001 0.00000 -0.01833 -0.01834 1.79334 D42 -2.68738 -0.00004 0.00000 -0.01738 -0.01741 -2.70479 D43 0.00864 -0.00004 0.00000 -0.01585 -0.01585 -0.00721 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.040171 0.001800 NO RMS Displacement 0.010781 0.001200 NO Predicted change in Energy=-6.369953D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.185220 0.516155 -0.037735 2 6 0 1.566478 0.507555 0.001107 3 6 0 0.117964 2.935367 -0.059799 4 6 0 -0.530505 1.716340 -0.068484 5 1 0 -0.370547 -0.421035 0.126214 6 1 0 -1.622688 1.678605 0.072107 7 1 0 -0.453338 3.861101 0.095762 8 1 0 2.105171 -0.428490 0.204277 9 6 0 1.152616 2.761367 1.779180 10 1 0 1.669375 3.712603 1.582614 11 1 0 0.210120 2.845419 2.339568 12 6 0 1.868530 1.578424 1.806068 13 1 0 2.953162 1.587466 1.622008 14 1 0 1.499181 0.724870 2.392745 15 1 0 2.157433 1.273470 -0.524132 16 1 0 1.085702 3.072165 -0.566153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381831 0.000000 3 C 2.420247 2.827750 0.000000 4 C 1.397731 2.421434 1.380802 0.000000 5 H 1.101853 2.151743 3.396863 2.152177 0.000000 6 H 2.152182 3.398114 2.150981 1.101841 2.445256 7 H 3.407967 3.915978 1.098894 2.152424 4.283044 8 H 2.153401 1.098931 3.915898 3.409030 2.476959 9 C 3.045984 2.900430 2.117221 2.709030 3.896153 10 H 3.878857 3.575484 2.389246 3.398627 4.834185 11 H 3.328312 3.574033 2.402820 2.760808 3.988212 12 C 2.713219 2.120349 2.896072 3.047677 3.439944 13 H 3.400582 2.390903 3.561412 3.874314 4.161552 14 H 2.770793 2.402434 3.578971 3.340702 3.153751 15 H 2.167887 1.100786 2.671505 2.762021 3.112070 16 H 2.761030 2.670235 1.100739 2.167501 3.847399 6 7 8 9 10 6 H 0.000000 7 H 2.476131 0.000000 8 H 4.284186 4.995831 0.000000 9 C 3.433480 2.573402 3.682780 0.000000 10 H 4.154090 2.595900 4.386158 1.100240 0.000000 11 H 3.140385 2.550775 4.343865 1.099726 1.858605 12 C 3.899393 3.677884 2.578650 1.382972 2.155067 13 H 4.832070 4.370707 2.606363 2.155160 2.483116 14 H 4.005127 4.350219 2.546931 2.154969 3.100295 15 H 3.848240 3.727764 1.852021 2.920401 3.259747 16 H 3.112035 1.851809 3.726589 2.366783 2.316903 11 12 13 14 15 11 H 0.000000 12 C 2.154118 0.000000 13 H 3.101873 1.100175 0.000000 14 H 2.482183 1.099620 1.858001 0.000000 15 H 3.803133 2.367761 2.310345 3.040137 0.000000 16 H 3.043234 2.910587 3.237250 3.799453 2.094201 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260408 -0.689295 -0.287772 2 6 0 0.394657 -1.413038 0.509803 3 6 0 0.372745 1.414623 0.514213 4 6 0 1.249807 0.708394 -0.284921 5 1 0 1.851883 -1.207003 -1.059922 6 1 0 1.833572 1.238179 -1.054726 7 1 0 0.252628 2.498046 0.375161 8 1 0 0.291211 -2.497628 0.366232 9 6 0 -1.458935 0.682608 -0.255024 10 1 0 -2.009603 1.233369 0.522122 11 1 0 -1.303566 1.228185 -1.197151 12 6 0 -1.452513 -0.700337 -0.249078 13 1 0 -1.990491 -1.249624 0.537846 14 1 0 -1.298970 -1.253972 -1.186669 15 1 0 0.097786 -1.050695 1.505948 16 1 0 0.078539 1.043416 1.507829 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778350 3.8592434 2.4546857 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 142.2097253826 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000499 0.000001 -0.005680 Ang= -0.65 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(RAM1) = 0.111659087706 A.U. after 12 cycles NFock= 11 Conv=0.29D-08 -V/T= 1.0052 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 0.000046753 -0.000009913 0.000079099 2 6 -0.000061447 -0.000010573 -0.000132511 3 6 0.000456674 0.001249839 0.000005291 4 6 -0.000381866 -0.001178033 0.000047418 5 1 0.000013198 0.000001944 -0.000025226 6 1 -0.000031570 -0.000020707 -0.000055153 7 1 -0.000098047 0.000042247 -0.000037805 8 1 -0.000075460 0.000024677 0.000070086 9 6 0.000133882 -0.000193628 0.000234962 10 1 -0.000047963 -0.000005932 -0.000073122 11 1 0.000052669 0.000094645 0.000020570 12 6 0.000024736 0.000002457 0.000037610 13 1 0.000046507 0.000057830 0.000113022 14 1 -0.000070669 -0.000026549 -0.000107738 15 1 -0.000043049 0.000018466 -0.000036890 16 1 0.000035652 -0.000046773 -0.000139613 ------------------------------------------------------------------- Cartesian Forces: Max 0.001249839 RMS 0.000272351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001181435 RMS 0.000138851 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 14 15 16 17 18 19 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.11081 0.00123 0.01086 0.01198 0.01660 Eigenvalues --- 0.01805 0.01883 0.02268 0.02539 0.02896 Eigenvalues --- 0.03344 0.03427 0.03708 0.04473 0.04825 Eigenvalues --- 0.05145 0.05235 0.05899 0.06079 0.06588 Eigenvalues --- 0.07034 0.07290 0.08573 0.10422 0.11127 Eigenvalues --- 0.11445 0.16855 0.18183 0.38773 0.38911 Eigenvalues --- 0.39092 0.39114 0.39818 0.40381 0.41212 Eigenvalues --- 0.41717 0.42294 0.42699 0.45641 0.56576 Eigenvalues --- 0.72122 0.80568 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 -0.60894 -0.56333 0.17106 0.16156 0.15718 R14 D40 D25 R1 D6 1 0.15371 -0.15332 0.15318 0.14145 -0.14081 RFO step: Lambda0=2.775946995D-08 Lambda=-9.55708694D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00337994 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000767 RMS(Int)= 0.00000160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61128 -0.00010 0.00000 0.00008 0.00008 2.61136 R2 2.64133 -0.00010 0.00000 -0.00054 -0.00054 2.64079 R3 2.08220 -0.00001 0.00000 -0.00001 -0.00001 2.08219 R4 2.07668 -0.00005 0.00000 -0.00011 -0.00011 2.07657 R5 4.00688 0.00008 0.00000 -0.00151 -0.00151 4.00536 R6 2.08018 0.00001 0.00000 -0.00006 -0.00006 2.08012 R7 2.60934 0.00118 0.00000 0.00271 0.00271 2.61205 R8 2.07661 0.00008 0.00000 -0.00002 -0.00002 2.07659 R9 4.00097 0.00020 0.00000 0.00362 0.00362 4.00459 R10 2.08009 0.00009 0.00000 0.00008 0.00008 2.08017 R11 2.08218 0.00002 0.00000 -0.00002 -0.00002 2.08215 R12 2.07915 -0.00001 0.00000 -0.00004 -0.00004 2.07911 R13 2.07818 -0.00003 0.00000 -0.00018 -0.00018 2.07800 R14 2.61344 -0.00001 0.00000 -0.00017 -0.00018 2.61326 R15 2.07903 0.00003 0.00000 0.00005 0.00005 2.07908 R16 2.07798 -0.00001 0.00000 0.00002 0.00002 2.07800 A1 2.11509 0.00003 0.00000 0.00008 0.00008 2.11517 A2 2.08830 -0.00002 0.00000 -0.00010 -0.00010 2.08819 A3 2.06615 -0.00001 0.00000 0.00017 0.00017 2.06632 A4 2.09496 -0.00008 0.00000 -0.00078 -0.00078 2.09419 A5 1.73471 0.00005 0.00000 -0.00083 -0.00084 1.73387 A6 2.11634 0.00003 0.00000 -0.00001 -0.00001 2.11633 A7 1.77519 -0.00005 0.00000 -0.00175 -0.00175 1.77344 A8 2.00172 0.00004 0.00000 0.00113 0.00113 2.00286 A9 1.54909 0.00001 0.00000 0.00190 0.00190 1.55099 A10 2.09492 0.00005 0.00000 -0.00062 -0.00062 2.09431 A11 1.73393 -0.00020 0.00000 -0.00080 -0.00080 1.73313 A12 2.11731 -0.00009 0.00000 -0.00177 -0.00177 2.11554 A13 1.77250 0.00013 0.00000 0.00218 0.00218 1.77468 A14 2.00148 0.00002 0.00000 0.00160 0.00160 2.00308 A15 1.55093 0.00012 0.00000 0.00071 0.00071 1.55164 A16 2.11466 -0.00003 0.00000 0.00032 0.00032 2.11498 A17 2.06617 -0.00001 0.00000 0.00030 0.00030 2.06647 A18 2.08857 0.00004 0.00000 -0.00040 -0.00041 2.08817 A19 1.57409 -0.00008 0.00000 -0.00116 -0.00116 1.57293 A20 1.58830 0.00002 0.00000 -0.00169 -0.00169 1.58661 A21 1.91788 0.00004 0.00000 0.00098 0.00097 1.91885 A22 2.01251 -0.00003 0.00000 -0.00078 -0.00078 2.01173 A23 2.09423 0.00004 0.00000 0.00022 0.00022 2.09445 A24 2.09338 0.00000 0.00000 0.00124 0.00124 2.09462 A25 1.91952 0.00007 0.00000 -0.00060 -0.00061 1.91891 A26 1.57297 0.00009 0.00000 0.00153 0.00154 1.57451 A27 1.58509 -0.00013 0.00000 -0.00040 -0.00040 1.58469 A28 2.09447 -0.00008 0.00000 -0.00031 -0.00030 2.09417 A29 2.09492 0.00005 0.00000 -0.00021 -0.00021 2.09471 A30 2.01173 0.00002 0.00000 0.00034 0.00034 2.01207 D1 2.95161 -0.00004 0.00000 -0.00086 -0.00086 2.95075 D2 1.04107 0.00002 0.00000 0.00212 0.00211 1.04318 D3 -0.60446 -0.00003 0.00000 0.00037 0.00037 -0.60409 D4 -0.01028 -0.00004 0.00000 -0.00189 -0.00189 -0.01217 D5 -1.92083 0.00001 0.00000 0.00109 0.00109 -1.91974 D6 2.71683 -0.00003 0.00000 -0.00065 -0.00065 2.71618 D7 -0.00111 0.00000 0.00000 0.00033 0.00033 -0.00078 D8 -2.96444 -0.00002 0.00000 -0.00103 -0.00103 -2.96547 D9 2.96300 0.00000 0.00000 0.00132 0.00132 2.96432 D10 -0.00032 -0.00001 0.00000 -0.00005 -0.00005 -0.00037 D11 -0.89626 -0.00009 0.00000 -0.00601 -0.00601 -0.90227 D12 -3.02906 -0.00006 0.00000 -0.00620 -0.00620 -3.03526 D13 1.24231 -0.00008 0.00000 -0.00656 -0.00656 1.23575 D14 -3.05225 -0.00001 0.00000 -0.00429 -0.00429 -3.05654 D15 1.09813 0.00002 0.00000 -0.00448 -0.00448 1.09365 D16 -0.91368 0.00000 0.00000 -0.00484 -0.00484 -0.91852 D17 1.22428 -0.00005 0.00000 -0.00574 -0.00574 1.21854 D18 -0.90853 -0.00002 0.00000 -0.00593 -0.00593 -0.91445 D19 -2.92034 -0.00004 0.00000 -0.00629 -0.00629 -2.92663 D20 -2.95151 -0.00002 0.00000 -0.00044 -0.00044 -2.95195 D21 0.00956 -0.00001 0.00000 0.00101 0.00101 0.01058 D22 -1.04477 0.00003 0.00000 0.00144 0.00144 -1.04333 D23 1.91630 0.00004 0.00000 0.00289 0.00289 1.91919 D24 0.60266 0.00003 0.00000 0.00141 0.00141 0.60408 D25 -2.71945 0.00004 0.00000 0.00287 0.00286 -2.71658 D26 3.04581 -0.00005 0.00000 -0.00570 -0.00570 3.04011 D27 -1.22472 -0.00008 0.00000 -0.00652 -0.00652 -1.23125 D28 0.91317 -0.00006 0.00000 -0.00566 -0.00566 0.90750 D29 -1.08260 -0.00002 0.00000 -0.00593 -0.00593 -1.08853 D30 0.93005 -0.00006 0.00000 -0.00675 -0.00675 0.92330 D31 3.06794 -0.00003 0.00000 -0.00589 -0.00589 3.06205 D32 0.92402 0.00003 0.00000 -0.00397 -0.00397 0.92005 D33 2.93667 0.00000 0.00000 -0.00479 -0.00479 2.93187 D34 -1.20863 0.00002 0.00000 -0.00394 -0.00394 -1.21256 D35 -0.00937 -0.00011 0.00000 0.00617 0.00617 -0.00320 D36 1.77569 0.00001 0.00000 0.00754 0.00754 1.78323 D37 -1.80992 -0.00001 0.00000 0.00719 0.00719 -1.80273 D38 -1.79462 -0.00005 0.00000 0.00687 0.00687 -1.78775 D39 -0.00956 0.00007 0.00000 0.00824 0.00824 -0.00132 D40 2.68802 0.00005 0.00000 0.00788 0.00788 2.69590 D41 1.79334 -0.00005 0.00000 0.00533 0.00533 1.79867 D42 -2.70479 0.00006 0.00000 0.00670 0.00670 -2.69809 D43 -0.00721 0.00004 0.00000 0.00635 0.00635 -0.00086 Item Value Threshold Converged? Maximum Force 0.001181 0.000450 NO RMS Force 0.000139 0.000300 YES Maximum Displacement 0.012226 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-4.770155D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186272 0.516224 -0.037465 2 6 0 1.567607 0.509380 0.000561 3 6 0 0.116160 2.936571 -0.059572 4 6 0 -0.530950 1.715196 -0.067633 5 1 0 -0.368078 -0.421926 0.125740 6 1 0 -1.623125 1.676195 0.072578 7 1 0 -0.457177 3.861020 0.096079 8 1 0 2.106819 -0.426209 0.204152 9 6 0 1.155320 2.761464 1.778966 10 1 0 1.674467 3.710589 1.578647 11 1 0 0.213671 2.850868 2.339757 12 6 0 1.867410 1.576355 1.807260 13 1 0 2.952924 1.582676 1.628189 14 1 0 1.492711 0.723235 2.391189 15 1 0 2.157242 1.276298 -0.524630 16 1 0 1.082596 3.073446 -0.568474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381875 0.000000 3 C 2.421463 2.828705 0.000000 4 C 1.397445 2.421278 1.382235 0.000000 5 H 1.101846 2.151714 3.398283 2.152025 0.000000 6 H 2.152106 3.398148 2.152005 1.101828 2.445420 7 H 3.408742 3.916933 1.098885 2.153324 4.283975 8 H 2.152918 1.098874 3.916702 3.408417 2.476142 9 C 3.046240 2.899067 2.119136 2.710740 3.897161 10 H 3.876921 3.570647 2.389809 3.399367 4.833281 11 H 3.332041 3.575968 2.402838 2.764007 3.993930 12 C 2.711662 2.119547 2.898642 3.047397 3.437737 13 H 3.400895 2.391704 3.567744 3.876952 4.159908 14 H 2.765501 2.401342 3.577706 3.335415 3.147409 15 H 2.167894 1.100754 2.671853 2.761857 3.111943 16 H 2.761295 2.670856 1.100778 2.167767 3.847598 6 7 8 9 10 6 H 0.000000 7 H 2.476580 0.000000 8 H 4.283677 4.996607 0.000000 9 C 3.436470 2.577068 3.680576 0.000000 10 H 4.157056 2.600873 4.380555 1.100219 0.000000 11 H 3.145437 2.550399 4.345577 1.099628 1.858046 12 C 3.899092 3.681241 2.576341 1.382879 2.155098 13 H 4.834139 4.378013 2.603727 2.154914 2.482926 14 H 3.999065 4.349171 2.545874 2.154768 3.101217 15 H 3.848084 3.728438 1.852619 2.918239 3.253094 16 H 3.111942 1.852782 3.727407 2.369198 2.316548 11 12 13 14 15 11 H 0.000000 12 C 2.154713 0.000000 13 H 3.101314 1.100204 0.000000 14 H 2.483024 1.099629 1.858233 0.000000 15 H 3.802821 2.368913 2.315515 3.041296 0.000000 16 H 3.043415 2.915704 3.247438 3.801485 2.094404 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254469 -0.699373 -0.287141 2 6 0 0.383121 -1.414762 0.511952 3 6 0 0.384282 1.413943 0.512956 4 6 0 1.255512 0.698071 -0.286456 5 1 0 1.841937 -1.223352 -1.058109 6 1 0 1.843991 1.222067 -1.056616 7 1 0 0.274102 2.498147 0.371850 8 1 0 0.270611 -2.498458 0.368887 9 6 0 -1.455019 0.692427 -0.253285 10 1 0 -1.999481 1.244655 0.527154 11 1 0 -1.298409 1.240661 -1.193548 12 6 0 -1.456937 -0.690449 -0.250963 13 1 0 -2.001976 -1.238265 0.532158 14 1 0 -1.302673 -1.242356 -1.189465 15 1 0 0.089482 -1.048319 1.507520 16 1 0 0.089850 1.046084 1.507794 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3758460 3.8583751 2.4541698 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 142.1978483367 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.000305 -0.000041 0.003775 Ang= 0.43 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(RAM1) = 0.111655049819 A.U. after 12 cycles NFock= 11 Conv=0.38D-08 -V/T= 1.0052 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 0.000001677 0.000030442 -0.000042845 2 6 -0.000011864 0.000013620 0.000061179 3 6 -0.000179400 -0.000426643 -0.000017585 4 6 0.000162561 0.000332970 0.000002838 5 1 0.000003586 0.000000645 0.000008417 6 1 0.000008761 0.000006401 0.000004195 7 1 0.000030050 -0.000020409 0.000023341 8 1 0.000020719 -0.000006519 -0.000027843 9 6 -0.000023606 0.000091113 -0.000041609 10 1 0.000033530 -0.000001287 0.000012501 11 1 -0.000011182 -0.000012977 -0.000001884 12 6 -0.000015993 -0.000043418 -0.000031066 13 1 0.000000748 -0.000010137 -0.000003929 14 1 0.000000887 0.000012076 0.000025997 15 1 -0.000008215 -0.000006455 0.000000836 16 1 -0.000012259 0.000040579 0.000027458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000426643 RMS 0.000089077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379214 RMS 0.000043873 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 16 17 18 19 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.11078 -0.00176 0.01095 0.01190 0.01666 Eigenvalues --- 0.01794 0.01984 0.02267 0.02547 0.02913 Eigenvalues --- 0.03344 0.03432 0.03708 0.04481 0.04843 Eigenvalues --- 0.05167 0.05375 0.05905 0.06094 0.06588 Eigenvalues --- 0.07039 0.07306 0.08578 0.10425 0.11137 Eigenvalues --- 0.11453 0.16890 0.18188 0.38780 0.38918 Eigenvalues --- 0.39094 0.39117 0.39971 0.40414 0.41216 Eigenvalues --- 0.41720 0.42294 0.42699 0.45976 0.56863 Eigenvalues --- 0.72150 0.80619 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 -0.60776 -0.56260 0.17426 0.16099 0.15778 D40 R14 D25 R1 D3 1 -0.15462 0.15387 0.15309 0.14168 -0.14087 RFO step: Lambda0=8.889481262D-09 Lambda=-1.76625157D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08194244 RMS(Int)= 0.00362990 Iteration 2 RMS(Cart)= 0.00460069 RMS(Int)= 0.00125813 Iteration 3 RMS(Cart)= 0.00000370 RMS(Int)= 0.00125812 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00125812 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61136 -0.00002 0.00000 0.00092 0.00150 2.61286 R2 2.64079 -0.00001 0.00000 0.00096 0.00180 2.64259 R3 2.08219 0.00000 0.00000 -0.00063 -0.00063 2.08156 R4 2.07657 0.00001 0.00000 0.00083 0.00083 2.07740 R5 4.00536 -0.00002 0.00000 -0.02607 -0.02630 3.97906 R6 2.08012 -0.00001 0.00000 0.00102 0.00102 2.08114 R7 2.61205 -0.00038 0.00000 -0.02880 -0.02852 2.58353 R8 2.07659 -0.00003 0.00000 -0.00032 -0.00032 2.07627 R9 4.00459 -0.00003 0.00000 0.00763 0.00728 4.01186 R10 2.08017 -0.00002 0.00000 -0.00121 -0.00121 2.07896 R11 2.08215 -0.00001 0.00000 0.00087 0.00087 2.08302 R12 2.07911 0.00001 0.00000 -0.00028 -0.00028 2.07883 R13 2.07800 0.00001 0.00000 0.00014 0.00014 2.07814 R14 2.61326 0.00002 0.00000 0.00389 0.00307 2.61634 R15 2.07908 0.00000 0.00000 0.00081 0.00081 2.07990 R16 2.07800 0.00000 0.00000 0.00089 0.00089 2.07889 A1 2.11517 -0.00001 0.00000 -0.00589 -0.00634 2.10883 A2 2.08819 0.00000 0.00000 0.00091 0.00111 2.08931 A3 2.06632 0.00001 0.00000 0.00357 0.00364 2.06995 A4 2.09419 0.00002 0.00000 0.00821 0.00863 2.10281 A5 1.73387 0.00000 0.00000 -0.01209 -0.01467 1.71920 A6 2.11633 -0.00002 0.00000 -0.00726 -0.00717 2.10916 A7 1.77344 0.00001 0.00000 0.01563 0.01740 1.79085 A8 2.00286 -0.00001 0.00000 -0.00605 -0.00631 1.99655 A9 1.55099 0.00000 0.00000 0.00908 0.00919 1.56019 A10 2.09431 -0.00001 0.00000 0.00007 0.00076 2.09506 A11 1.73313 0.00007 0.00000 0.03721 0.03470 1.76782 A12 2.11554 0.00003 0.00000 0.02180 0.02193 2.13747 A13 1.77468 -0.00005 0.00000 -0.02895 -0.02723 1.74745 A14 2.00308 -0.00001 0.00000 -0.01525 -0.01603 1.98705 A15 1.55164 -0.00003 0.00000 -0.02734 -0.02768 1.52396 A16 2.11498 0.00001 0.00000 0.00229 0.00163 2.11661 A17 2.06647 0.00000 0.00000 -0.00347 -0.00330 2.06317 A18 2.08817 -0.00001 0.00000 0.00187 0.00224 2.09040 A19 1.57293 0.00004 0.00000 0.04939 0.05156 1.62450 A20 1.58661 0.00000 0.00000 -0.04653 -0.04383 1.54278 A21 1.91885 -0.00003 0.00000 0.00228 -0.00373 1.91512 A22 2.01173 0.00001 0.00000 0.00986 0.01027 2.02200 A23 2.09445 -0.00001 0.00000 -0.01121 -0.01097 2.08348 A24 2.09462 0.00000 0.00000 0.00005 -0.00007 2.09455 A25 1.91891 -0.00002 0.00000 -0.00694 -0.01273 1.90618 A26 1.57451 -0.00001 0.00000 -0.02768 -0.02495 1.54956 A27 1.58469 0.00004 0.00000 0.04760 0.04972 1.63441 A28 2.09417 0.00002 0.00000 0.00602 0.00605 2.10022 A29 2.09471 -0.00002 0.00000 -0.00862 -0.00819 2.08652 A30 2.01207 0.00000 0.00000 -0.00280 -0.00277 2.00930 D1 2.95075 0.00002 0.00000 0.02427 0.02306 2.97381 D2 1.04318 0.00000 0.00000 0.01028 0.00855 1.05173 D3 -0.60409 0.00000 0.00000 0.00853 0.00815 -0.59594 D4 -0.01217 0.00002 0.00000 0.03309 0.03278 0.02061 D5 -1.91974 0.00000 0.00000 0.01911 0.01827 -1.90147 D6 2.71618 0.00000 0.00000 0.01736 0.01788 2.73405 D7 -0.00078 0.00001 0.00000 0.02615 0.02631 0.02553 D8 -2.96547 0.00001 0.00000 0.02147 0.02243 -2.94305 D9 2.96432 0.00000 0.00000 0.01719 0.01646 2.98077 D10 -0.00037 0.00000 0.00000 0.01250 0.01257 0.01220 D11 -0.90227 0.00002 0.00000 -0.14864 -0.14845 -1.05071 D12 -3.03526 0.00001 0.00000 -0.14165 -0.14197 3.10596 D13 1.23575 0.00001 0.00000 -0.13888 -0.13866 1.09710 D14 -3.05654 0.00000 0.00000 -0.15838 -0.15818 3.06847 D15 1.09365 -0.00001 0.00000 -0.15138 -0.15170 0.94196 D16 -0.91852 -0.00001 0.00000 -0.14861 -0.14839 -1.06691 D17 1.21854 0.00001 0.00000 -0.15532 -0.15526 1.06328 D18 -0.91445 0.00000 0.00000 -0.14833 -0.14878 -1.06324 D19 -2.92663 0.00000 0.00000 -0.14556 -0.14547 -3.07210 D20 -2.95195 0.00000 0.00000 0.03174 0.03284 -2.91911 D21 0.01058 0.00001 0.00000 0.03595 0.03623 0.04681 D22 -1.04333 -0.00002 0.00000 0.02151 0.02332 -1.02001 D23 1.91919 -0.00001 0.00000 0.02572 0.02672 1.94591 D24 0.60408 0.00000 0.00000 0.01669 0.01720 0.62128 D25 -2.71658 0.00000 0.00000 0.02091 0.02060 -2.69599 D26 3.04011 0.00000 0.00000 -0.14704 -0.14681 2.89330 D27 -1.23125 0.00001 0.00000 -0.13673 -0.13742 -1.36866 D28 0.90750 0.00000 0.00000 -0.15660 -0.15679 0.75072 D29 -1.08853 0.00000 0.00000 -0.14336 -0.14321 -1.23173 D30 0.92330 0.00001 0.00000 -0.13305 -0.13382 0.78948 D31 3.06205 0.00000 0.00000 -0.15292 -0.15319 2.90887 D32 0.92005 -0.00002 0.00000 -0.16716 -0.16639 0.75365 D33 2.93187 -0.00001 0.00000 -0.15684 -0.15700 2.77487 D34 -1.21256 -0.00002 0.00000 -0.17672 -0.17637 -1.38893 D35 -0.00320 0.00004 0.00000 0.18319 0.18238 0.17918 D36 1.78323 0.00002 0.00000 0.14673 0.14559 1.92883 D37 -1.80273 0.00002 0.00000 0.13223 0.13255 -1.67018 D38 -1.78775 0.00001 0.00000 0.12515 0.12555 -1.66220 D39 -0.00132 -0.00001 0.00000 0.08869 0.08876 0.08744 D40 2.69590 -0.00001 0.00000 0.07419 0.07572 2.77162 D41 1.79867 0.00001 0.00000 0.12604 0.12493 1.92360 D42 -2.69809 -0.00001 0.00000 0.08959 0.08815 -2.60994 D43 -0.00086 -0.00001 0.00000 0.07509 0.07510 0.07424 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.307829 0.001800 NO RMS Displacement 0.081976 0.001200 NO Predicted change in Energy=-5.212486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.210016 0.507343 -0.053726 2 6 0 1.591453 0.541453 -0.006381 3 6 0 0.072985 2.913713 -0.043750 4 6 0 -0.536313 1.689923 -0.057113 5 1 0 -0.317687 -0.448787 0.090075 6 1 0 -1.625548 1.619110 0.096481 7 1 0 -0.514862 3.818545 0.163345 8 1 0 2.166875 -0.381336 0.154355 9 6 0 1.211842 2.791451 1.743743 10 1 0 1.821033 3.670393 1.485861 11 1 0 0.290384 2.995552 2.308198 12 6 0 1.815296 1.548318 1.829316 13 1 0 2.906457 1.451573 1.722514 14 1 0 1.329815 0.748229 2.407575 15 1 0 2.153764 1.347338 -0.503571 16 1 0 1.018361 3.108566 -0.571576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382668 0.000000 3 C 2.410289 2.816870 0.000000 4 C 1.398397 2.418459 1.367145 0.000000 5 H 1.101514 2.152833 3.387763 2.154888 0.000000 6 H 2.151252 3.394263 2.140251 1.102289 2.446782 7 H 3.396561 3.899321 1.098715 2.140115 4.272513 8 H 2.159246 1.099312 3.909088 3.412046 2.486308 9 C 3.074361 2.875679 2.122987 2.740893 3.946291 10 H 3.869185 3.474156 2.442938 3.443851 4.846647 11 H 3.431665 3.615613 2.363391 2.825384 4.141653 12 C 2.684474 2.105628 2.899711 3.018068 3.400442 13 H 3.364133 2.355129 3.645010 3.882853 4.083053 14 H 2.714770 2.436881 3.503988 3.231704 3.085112 15 H 2.164741 1.101291 2.644731 2.748308 3.112322 16 H 2.772716 2.690344 1.100138 2.166618 3.857145 6 7 8 9 10 6 H 0.000000 7 H 2.464874 0.000000 8 H 4.288078 4.983051 0.000000 9 C 3.484055 2.556186 3.674890 0.000000 10 H 4.244651 2.688384 4.278904 1.100071 0.000000 11 H 3.233741 2.434365 4.423079 1.099705 1.864010 12 C 3.853199 3.655000 2.579277 1.384506 2.149696 13 H 4.817792 4.442858 2.523026 2.160426 2.481393 14 H 3.851463 4.226847 2.655859 2.151591 3.103207 15 H 3.836290 3.697730 1.849690 2.832508 3.076546 16 H 3.107256 1.842540 3.745060 2.344930 2.278811 11 12 13 14 15 11 H 0.000000 12 C 2.156193 0.000000 13 H 3.093660 1.100635 0.000000 14 H 2.478054 1.100099 1.857363 0.000000 15 H 3.754309 2.365865 2.352205 3.084249 0.000000 16 H 2.972510 2.972165 3.401967 3.813598 2.096590 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.272613 -0.682177 -0.261699 2 6 0 0.393639 -1.389533 0.537565 3 6 0 0.367635 1.426538 0.475747 4 6 0 1.242786 0.715449 -0.297265 5 1 0 1.881680 -1.215753 -1.008471 6 1 0 1.822757 1.229235 -1.081291 7 1 0 0.211088 2.497390 0.286157 8 1 0 0.312646 -2.482051 0.446296 9 6 0 -1.495220 0.653974 -0.187568 10 1 0 -2.043678 1.082963 0.664088 11 1 0 -1.410279 1.296565 -1.075945 12 6 0 -1.410987 -0.721843 -0.317528 13 1 0 -1.955930 -1.380100 0.376109 14 1 0 -1.189018 -1.161280 -1.301318 15 1 0 0.067386 -0.988927 1.510147 16 1 0 0.080554 1.107512 1.488718 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4064507 3.8621456 2.4613327 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 142.3351875855 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999932 0.000129 0.001735 -0.011570 Ang= 1.34 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(RAM1) = 0.112509083961 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0053 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 0.000656218 -0.001277080 0.000477764 2 6 -0.000364329 -0.000219834 -0.001006898 3 6 0.007341826 0.018082546 0.000628443 4 6 -0.006613834 -0.014820132 -0.000145707 5 1 -0.000110818 0.000033346 -0.000251773 6 1 -0.000305833 -0.000305187 0.000181879 7 1 -0.001213881 0.001101345 -0.000919766 8 1 -0.000906492 0.000118949 0.000772022 9 6 0.000486355 -0.003288434 0.001536320 10 1 -0.001262539 0.000360464 -0.000266730 11 1 0.000357056 0.000298095 0.000251860 12 6 0.000608318 0.001024721 0.000646213 13 1 -0.000020629 0.000500059 -0.000125019 14 1 0.000322485 -0.000300514 -0.000475981 15 1 0.000370034 -0.000057681 -0.000103506 16 1 0.000656062 -0.001250664 -0.001199123 ------------------------------------------------------------------- Cartesian Forces: Max 0.018082546 RMS 0.003750043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016678674 RMS 0.001907519 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 19 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.11012 0.00127 0.01111 0.01187 0.01658 Eigenvalues --- 0.01774 0.01999 0.02298 0.02543 0.02951 Eigenvalues --- 0.03320 0.03444 0.03713 0.04494 0.04758 Eigenvalues --- 0.05189 0.05648 0.05901 0.06103 0.06628 Eigenvalues --- 0.07065 0.07290 0.08600 0.10404 0.11169 Eigenvalues --- 0.11509 0.17320 0.18229 0.38784 0.38920 Eigenvalues --- 0.39095 0.39117 0.40023 0.40454 0.41217 Eigenvalues --- 0.41730 0.42297 0.42700 0.46198 0.57543 Eigenvalues --- 0.72547 0.81136 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 -0.61148 -0.56222 0.16649 0.16251 0.15851 D25 D40 R14 D6 D3 1 0.15454 -0.15370 0.15282 -0.13947 -0.13926 RFO step: Lambda0=2.133466078D-05 Lambda=-1.36711388D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04085200 RMS(Int)= 0.00092588 Iteration 2 RMS(Cart)= 0.00117876 RMS(Int)= 0.00033674 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00033674 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61286 0.00002 0.00000 -0.00107 -0.00086 2.61200 R2 2.64259 0.00058 0.00000 -0.00222 -0.00202 2.64057 R3 2.08156 -0.00001 0.00000 0.00038 0.00038 2.08194 R4 2.07740 -0.00046 0.00000 -0.00120 -0.00120 2.07620 R5 3.97906 0.00062 0.00000 0.01748 0.01741 3.99647 R6 2.08114 0.00019 0.00000 -0.00062 -0.00062 2.08052 R7 2.58353 0.01668 0.00000 0.03256 0.03256 2.61609 R8 2.07627 0.00138 0.00000 0.00063 0.00063 2.07690 R9 4.01186 0.00122 0.00000 0.00354 0.00347 4.01533 R10 2.07896 0.00092 0.00000 0.00101 0.00101 2.07997 R11 2.08302 0.00035 0.00000 -0.00074 -0.00074 2.08228 R12 2.07883 -0.00035 0.00000 -0.00005 -0.00005 2.07878 R13 2.07814 -0.00011 0.00000 -0.00023 -0.00023 2.07791 R14 2.61634 -0.00014 0.00000 -0.00315 -0.00334 2.61299 R15 2.07990 -0.00005 0.00000 -0.00081 -0.00081 2.07909 R16 2.07889 -0.00017 0.00000 -0.00070 -0.00070 2.07818 A1 2.10883 0.00031 0.00000 0.00428 0.00425 2.11308 A2 2.08931 0.00001 0.00000 0.00013 0.00012 2.08942 A3 2.06995 -0.00033 0.00000 -0.00289 -0.00293 2.06703 A4 2.10281 -0.00073 0.00000 -0.00529 -0.00525 2.09756 A5 1.71920 0.00044 0.00000 0.00544 0.00468 1.72388 A6 2.10916 0.00057 0.00000 0.00313 0.00320 2.11236 A7 1.79085 -0.00028 0.00000 -0.01381 -0.01333 1.77751 A8 1.99655 0.00023 0.00000 0.00636 0.00629 2.00284 A9 1.56019 -0.00025 0.00000 -0.00149 -0.00143 1.55876 A10 2.09506 0.00050 0.00000 -0.00490 -0.00460 2.09046 A11 1.76782 -0.00306 0.00000 -0.02474 -0.02531 1.74251 A12 2.13747 -0.00093 0.00000 -0.02057 -0.02058 2.11690 A13 1.74745 0.00223 0.00000 0.02856 0.02893 1.77638 A14 1.98705 0.00033 0.00000 0.01793 0.01738 2.00443 A15 1.52396 0.00130 0.00000 0.01951 0.01921 1.54317 A16 2.11661 -0.00028 0.00000 0.00123 0.00102 2.11763 A17 2.06317 -0.00018 0.00000 0.00257 0.00263 2.06580 A18 2.09040 0.00041 0.00000 -0.00397 -0.00385 2.08655 A19 1.62450 -0.00193 0.00000 -0.04151 -0.04099 1.58351 A20 1.54278 0.00040 0.00000 0.02529 0.02591 1.56869 A21 1.91512 0.00143 0.00000 0.00978 0.00826 1.92339 A22 2.02200 -0.00042 0.00000 -0.00999 -0.00977 2.01223 A23 2.08348 0.00057 0.00000 0.00893 0.00907 2.09256 A24 2.09455 -0.00018 0.00000 0.00280 0.00254 2.09709 A25 1.90618 0.00115 0.00000 0.00782 0.00635 1.91253 A26 1.54956 0.00033 0.00000 0.01043 0.01117 1.56073 A27 1.63441 -0.00145 0.00000 -0.02945 -0.02897 1.60544 A28 2.10022 -0.00065 0.00000 -0.00119 -0.00126 2.09896 A29 2.08652 0.00054 0.00000 0.00489 0.00506 2.09158 A30 2.00930 0.00006 0.00000 0.00092 0.00089 2.01019 D1 2.97381 -0.00054 0.00000 -0.01333 -0.01367 2.96014 D2 1.05173 -0.00023 0.00000 0.00179 0.00134 1.05306 D3 -0.59594 -0.00031 0.00000 -0.00038 -0.00048 -0.59642 D4 0.02061 -0.00042 0.00000 -0.02236 -0.02245 -0.00184 D5 -1.90147 -0.00010 0.00000 -0.00724 -0.00745 -1.90892 D6 2.73405 -0.00018 0.00000 -0.00941 -0.00926 2.72479 D7 0.02553 -0.00014 0.00000 -0.01570 -0.01561 0.00992 D8 -2.94305 0.00010 0.00000 -0.01418 -0.01390 -2.95695 D9 2.98077 -0.00023 0.00000 -0.00646 -0.00663 2.97415 D10 0.01220 0.00000 0.00000 -0.00494 -0.00492 0.00728 D11 -1.05071 -0.00069 0.00000 0.07112 0.07107 -0.97964 D12 3.10596 -0.00035 0.00000 0.06676 0.06662 -3.11061 D13 1.09710 -0.00042 0.00000 0.06540 0.06537 1.16247 D14 3.06847 0.00003 0.00000 0.07937 0.07939 -3.13533 D15 0.94196 0.00038 0.00000 0.07502 0.07493 1.01689 D16 -1.06691 0.00030 0.00000 0.07366 0.07369 -0.99322 D17 1.06328 -0.00012 0.00000 0.07446 0.07445 1.13772 D18 -1.06324 0.00022 0.00000 0.07011 0.06999 -0.99324 D19 -3.07210 0.00015 0.00000 0.06875 0.06875 -3.00335 D20 -2.91911 -0.00012 0.00000 -0.02722 -0.02698 -2.94609 D21 0.04681 -0.00041 0.00000 -0.02811 -0.02807 0.01874 D22 -1.02001 0.00074 0.00000 -0.01103 -0.01058 -1.03059 D23 1.94591 0.00044 0.00000 -0.01193 -0.01167 1.93424 D24 0.62128 0.00009 0.00000 -0.00859 -0.00841 0.61287 D25 -2.69599 -0.00020 0.00000 -0.00948 -0.00950 -2.70549 D26 2.89330 -0.00011 0.00000 0.07102 0.07107 2.96437 D27 -1.36866 -0.00050 0.00000 0.06239 0.06209 -1.30657 D28 0.75072 -0.00027 0.00000 0.07743 0.07741 0.82812 D29 -1.23173 0.00016 0.00000 0.06738 0.06729 -1.16445 D30 0.78948 -0.00023 0.00000 0.05876 0.05831 0.84779 D31 2.90887 0.00000 0.00000 0.07380 0.07362 2.98249 D32 0.75365 0.00079 0.00000 0.08979 0.09012 0.84377 D33 2.77487 0.00040 0.00000 0.08116 0.08114 2.85601 D34 -1.38893 0.00063 0.00000 0.09620 0.09646 -1.29248 D35 0.17918 -0.00179 0.00000 -0.09178 -0.09213 0.08705 D36 1.92883 -0.00092 0.00000 -0.07418 -0.07455 1.85427 D37 -1.67018 -0.00103 0.00000 -0.06253 -0.06253 -1.73271 D38 -1.66220 -0.00063 0.00000 -0.05075 -0.05071 -1.71291 D39 0.08744 0.00023 0.00000 -0.03315 -0.03313 0.05431 D40 2.77162 0.00013 0.00000 -0.02149 -0.02111 2.75051 D41 1.92360 -0.00045 0.00000 -0.05265 -0.05298 1.87062 D42 -2.60994 0.00042 0.00000 -0.03505 -0.03540 -2.64535 D43 0.07424 0.00032 0.00000 -0.02339 -0.02338 0.05086 Item Value Threshold Converged? Maximum Force 0.016679 0.000450 NO RMS Force 0.001908 0.000300 NO Maximum Displacement 0.149723 0.001800 NO RMS Displacement 0.040786 0.001200 NO Predicted change in Energy=-7.662187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199626 0.511632 -0.043451 2 6 0 1.581228 0.525790 -0.004892 3 6 0 0.095153 2.934395 -0.052318 4 6 0 -0.533539 1.701038 -0.061056 5 1 0 -0.341301 -0.435764 0.110208 6 1 0 -1.624119 1.645917 0.086494 7 1 0 -0.494121 3.846159 0.119012 8 1 0 2.138178 -0.403059 0.179877 9 6 0 1.184236 2.773907 1.765099 10 1 0 1.744268 3.690236 1.526766 11 1 0 0.254804 2.925622 2.332744 12 6 0 1.842297 1.559120 1.821753 13 1 0 2.932294 1.511859 1.679883 14 1 0 1.409045 0.728455 2.397677 15 1 0 2.155228 1.313364 -0.517113 16 1 0 1.050592 3.092713 -0.575338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382212 0.000000 3 C 2.425030 2.830556 0.000000 4 C 1.397329 2.420042 1.384377 0.000000 5 H 1.101713 2.152661 3.402187 2.152257 0.000000 6 H 2.151635 3.396658 2.152984 1.101895 2.445318 7 H 3.409802 3.917561 1.099050 2.153027 4.284658 8 H 2.155115 1.098678 3.920009 3.409304 2.480673 9 C 3.059117 2.888685 2.124820 2.727021 3.920193 10 H 3.867172 3.519414 2.405074 3.415625 4.835298 11 H 3.387726 3.603212 2.390415 2.802029 4.073563 12 C 2.697143 2.114842 2.907926 3.034750 3.417169 13 H 3.381983 2.374063 3.615729 3.883125 4.119895 14 H 2.732913 2.417241 3.548938 3.280994 3.106707 15 H 2.165989 1.100964 2.662271 2.754587 3.112176 16 H 2.769300 2.682551 1.100672 2.170419 3.854541 6 7 8 9 10 6 H 0.000000 7 H 2.473665 0.000000 8 H 4.285079 4.998856 0.000000 9 C 3.460771 2.583837 3.676418 0.000000 10 H 4.195194 2.648862 4.327163 1.100044 0.000000 11 H 3.195877 2.511750 4.388855 1.099583 1.858155 12 C 3.877460 3.686289 2.575548 1.382737 2.153667 13 H 4.828846 4.430079 2.558817 2.157715 2.485996 14 H 3.922166 4.305164 2.594339 2.152805 3.105319 15 H 3.841666 3.720048 1.852619 2.878281 3.161621 16 H 3.112125 1.853630 3.738130 2.365828 2.292828 11 12 13 14 15 11 H 0.000000 12 C 2.156056 0.000000 13 H 3.097403 1.100206 0.000000 14 H 2.482747 1.099727 1.857212 0.000000 15 H 3.785852 2.372470 2.338808 3.065112 0.000000 16 H 3.019626 2.953768 3.335554 3.815367 2.095159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.253568 -0.706894 -0.276123 2 6 0 0.374304 -1.406012 0.529260 3 6 0 0.391160 1.424290 0.495289 4 6 0 1.257463 0.690277 -0.296697 5 1 0 1.843959 -1.244319 -1.035323 6 1 0 1.845661 1.200655 -1.076255 7 1 0 0.283367 2.505391 0.329419 8 1 0 0.262864 -2.492738 0.412203 9 6 0 -1.468526 0.687896 -0.221755 10 1 0 -2.000268 1.190666 0.599567 11 1 0 -1.348537 1.283789 -1.138050 12 6 0 -1.443532 -0.693251 -0.283145 13 1 0 -1.995881 -1.291233 0.456978 14 1 0 -1.255372 -1.194967 -1.243498 15 1 0 0.072482 -1.014975 1.513188 16 1 0 0.105101 1.079894 1.500795 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3735212 3.8566542 2.4534576 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 142.1804375479 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999933 0.000961 -0.001543 0.011408 Ang= 1.32 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(RAM1) = 0.111786952019 A.U. after 14 cycles NFock= 13 Conv=0.13D-08 -V/T= 1.0052 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 -0.000072448 0.000474686 -0.000082821 2 6 -0.000285659 0.000231450 0.000018777 3 6 -0.001045332 -0.002782167 0.000025813 4 6 0.001139938 0.002430084 0.000077012 5 1 0.000024296 -0.000029859 -0.000018814 6 1 0.000067426 0.000053573 0.000054790 7 1 0.000315868 -0.000032036 -0.000002976 8 1 -0.000166997 -0.000095154 0.000174911 9 6 -0.000571670 0.000164855 -0.000205443 10 1 0.000017640 0.000127442 0.000320925 11 1 -0.000110309 -0.000226070 -0.000147749 12 6 0.000342287 -0.000328851 -0.000279891 13 1 0.000059226 0.000327925 -0.000204148 14 1 0.000178790 -0.000039432 0.000161103 15 1 0.000246829 -0.000123187 0.000088567 16 1 -0.000139885 -0.000153257 0.000019942 ------------------------------------------------------------------- Cartesian Forces: Max 0.002782167 RMS 0.000609682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002840425 RMS 0.000331101 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 15 16 18 19 20 21 22 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.11074 -0.00018 0.01059 0.01140 0.01612 Eigenvalues --- 0.01787 0.01950 0.02341 0.02534 0.03028 Eigenvalues --- 0.03324 0.03437 0.03702 0.04489 0.04863 Eigenvalues --- 0.05170 0.05727 0.06024 0.06113 0.06622 Eigenvalues --- 0.07111 0.07300 0.08677 0.10429 0.11180 Eigenvalues --- 0.11512 0.17173 0.18212 0.38788 0.38929 Eigenvalues --- 0.39098 0.39127 0.40236 0.40601 0.41226 Eigenvalues --- 0.41746 0.42296 0.42701 0.46999 0.58353 Eigenvalues --- 0.72402 0.80912 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 0.60345 0.56758 -0.17805 -0.16722 -0.16108 D25 R14 D40 R1 D6 1 -0.15832 -0.15224 0.14485 -0.13968 0.13916 RFO step: Lambda0=3.043813874D-07 Lambda=-8.31457862D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10284141 RMS(Int)= 0.00886412 Iteration 2 RMS(Cart)= 0.01015117 RMS(Int)= 0.00192375 Iteration 3 RMS(Cart)= 0.00007075 RMS(Int)= 0.00192270 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00192270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61200 -0.00015 0.00000 0.00013 0.00088 2.61288 R2 2.64057 -0.00026 0.00000 -0.00127 0.00006 2.64063 R3 2.08194 0.00001 0.00000 -0.00009 -0.00009 2.08185 R4 2.07620 0.00003 0.00000 -0.00028 -0.00028 2.07592 R5 3.99647 -0.00028 0.00000 0.00835 0.00801 4.00449 R6 2.08052 0.00000 0.00000 -0.00024 -0.00024 2.08028 R7 2.61609 -0.00284 0.00000 -0.02612 -0.02551 2.59059 R8 2.07690 -0.00020 0.00000 -0.00184 -0.00184 2.07507 R9 4.01533 -0.00024 0.00000 -0.05171 -0.05227 3.96305 R10 2.07997 -0.00015 0.00000 0.00098 0.00098 2.08095 R11 2.08228 -0.00006 0.00000 -0.00063 -0.00063 2.08165 R12 2.07878 0.00005 0.00000 -0.00086 -0.00086 2.07792 R13 2.07791 -0.00001 0.00000 0.00119 0.00119 2.07910 R14 2.61299 0.00004 0.00000 0.00542 0.00410 2.61709 R15 2.07909 0.00007 0.00000 -0.00109 -0.00109 2.07800 R16 2.07818 0.00004 0.00000 0.00082 0.00082 2.07900 A1 2.11308 -0.00006 0.00000 -0.00045 -0.00168 2.11140 A2 2.08942 -0.00002 0.00000 -0.00162 -0.00097 2.08845 A3 2.06703 0.00008 0.00000 0.00283 0.00322 2.07025 A4 2.09756 0.00008 0.00000 0.00031 0.00107 2.09863 A5 1.72388 -0.00001 0.00000 0.02012 0.01673 1.74061 A6 2.11236 -0.00003 0.00000 0.00101 0.00091 2.11327 A7 1.77751 -0.00012 0.00000 -0.00857 -0.00614 1.77137 A8 2.00284 -0.00002 0.00000 0.00017 -0.00011 2.00273 A9 1.55876 0.00005 0.00000 -0.01689 -0.01685 1.54190 A10 2.09046 -0.00007 0.00000 0.01548 0.01629 2.10675 A11 1.74251 0.00035 0.00000 -0.01283 -0.01712 1.72539 A12 2.11690 0.00007 0.00000 -0.00310 -0.00320 2.11369 A13 1.77638 -0.00029 0.00000 -0.00953 -0.00662 1.76976 A14 2.00443 -0.00001 0.00000 -0.01070 -0.01090 1.99352 A15 1.54317 -0.00002 0.00000 0.01726 0.01772 1.56089 A16 2.11763 0.00007 0.00000 -0.01117 -0.01270 2.10493 A17 2.06580 0.00002 0.00000 0.00423 0.00479 2.07059 A18 2.08655 -0.00008 0.00000 0.00729 0.00805 2.09460 A19 1.58351 0.00025 0.00000 0.00430 0.00847 1.59198 A20 1.56869 -0.00009 0.00000 0.02406 0.02742 1.59611 A21 1.92339 -0.00013 0.00000 -0.01569 -0.02484 1.89854 A22 2.01223 0.00001 0.00000 -0.00025 -0.00086 2.01137 A23 2.09256 -0.00012 0.00000 0.01103 0.01201 2.10456 A24 2.09709 0.00010 0.00000 -0.01559 -0.01507 2.08202 A25 1.91253 -0.00032 0.00000 0.02116 0.01193 1.92446 A26 1.56073 0.00014 0.00000 0.03873 0.04194 1.60267 A27 1.60544 0.00020 0.00000 -0.05974 -0.05576 1.54968 A28 2.09896 0.00001 0.00000 -0.00137 -0.00117 2.09780 A29 2.09158 -0.00007 0.00000 -0.00605 -0.00570 2.08588 A30 2.01019 0.00006 0.00000 0.00751 0.00779 2.01798 D1 2.96014 0.00000 0.00000 -0.00590 -0.00749 2.95265 D2 1.05306 0.00013 0.00000 -0.00909 -0.01171 1.04136 D3 -0.59642 0.00008 0.00000 -0.00168 -0.00222 -0.59863 D4 -0.00184 -0.00004 0.00000 -0.01116 -0.01158 -0.01342 D5 -1.90892 0.00009 0.00000 -0.01435 -0.01580 -1.92471 D6 2.72479 0.00005 0.00000 -0.00694 -0.00631 2.71848 D7 0.00992 0.00006 0.00000 -0.04578 -0.04594 -0.03602 D8 -2.95695 0.00002 0.00000 -0.04883 -0.04774 -3.00469 D9 2.97415 0.00008 0.00000 -0.04102 -0.04231 2.93184 D10 0.00728 0.00005 0.00000 -0.04407 -0.04411 -0.03683 D11 -0.97964 0.00025 0.00000 0.18593 0.18672 -0.79292 D12 -3.11061 0.00025 0.00000 0.16693 0.16672 -2.94389 D13 1.16247 0.00018 0.00000 0.15842 0.15925 1.32172 D14 -3.13533 0.00021 0.00000 0.18125 0.18166 -2.95367 D15 1.01689 0.00021 0.00000 0.16225 0.16165 1.17854 D16 -0.99322 0.00015 0.00000 0.15375 0.15418 -0.83904 D17 1.13772 0.00023 0.00000 0.18563 0.18590 1.32362 D18 -0.99324 0.00023 0.00000 0.16663 0.16589 -0.82735 D19 -3.00335 0.00017 0.00000 0.15812 0.15843 -2.84493 D20 -2.94609 -0.00003 0.00000 -0.01644 -0.01458 -2.96067 D21 0.01874 0.00002 0.00000 -0.01368 -0.01312 0.00562 D22 -1.03059 -0.00018 0.00000 -0.03059 -0.02804 -1.05863 D23 1.93424 -0.00014 0.00000 -0.02783 -0.02658 1.90766 D24 0.61287 0.00002 0.00000 -0.01870 -0.01828 0.59459 D25 -2.70549 0.00007 0.00000 -0.01594 -0.01682 -2.72231 D26 2.96437 0.00019 0.00000 0.21647 0.21618 -3.10264 D27 -1.30657 0.00021 0.00000 0.21656 0.21616 -1.09042 D28 0.82812 0.00025 0.00000 0.20640 0.20559 1.03371 D29 -1.16445 0.00014 0.00000 0.22520 0.22536 -0.93908 D30 0.84779 0.00015 0.00000 0.22528 0.22534 1.07313 D31 2.98249 0.00020 0.00000 0.21512 0.21477 -3.08592 D32 0.84377 0.00010 0.00000 0.21736 0.21756 1.06134 D33 2.85601 0.00012 0.00000 0.21744 0.21754 3.07356 D34 -1.29248 0.00016 0.00000 0.20728 0.20697 -1.08550 D35 0.08705 0.00009 0.00000 -0.22512 -0.22444 -0.13739 D36 1.85427 0.00006 0.00000 -0.16317 -0.16391 1.69036 D37 -1.73271 0.00008 0.00000 -0.16109 -0.15963 -1.89234 D38 -1.71291 -0.00007 0.00000 -0.22559 -0.22419 -1.93710 D39 0.05431 -0.00011 0.00000 -0.16363 -0.16366 -0.10935 D40 2.75051 -0.00008 0.00000 -0.16155 -0.15938 2.59113 D41 1.87062 -0.00006 0.00000 -0.21319 -0.21397 1.65665 D42 -2.64535 -0.00009 0.00000 -0.15123 -0.15344 -2.79879 D43 0.05086 -0.00006 0.00000 -0.14915 -0.14916 -0.09830 Item Value Threshold Converged? Maximum Force 0.002840 0.000450 NO RMS Force 0.000331 0.000300 NO Maximum Displacement 0.391168 0.001800 NO RMS Displacement 0.108355 0.001200 NO Predicted change in Energy=-8.209391D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.164055 0.523870 -0.013160 2 6 0 1.546184 0.491091 0.007792 3 6 0 0.154492 2.927966 -0.064464 4 6 0 -0.525733 1.737768 -0.070291 5 1 0 -0.406142 -0.398338 0.181982 6 1 0 -1.621041 1.728569 0.046541 7 1 0 -0.380200 3.878810 0.061138 8 1 0 2.074086 -0.446249 0.230242 9 6 0 1.112939 2.743055 1.791677 10 1 0 1.563683 3.740280 1.684584 11 1 0 0.147706 2.718624 2.319121 12 6 0 1.904140 1.606553 1.773613 13 1 0 2.977876 1.683694 1.549281 14 1 0 1.603087 0.727214 2.362240 15 1 0 2.140740 1.234969 -0.544474 16 1 0 1.138000 3.023507 -0.550475 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382677 0.000000 3 C 2.404662 2.807203 0.000000 4 C 1.397362 2.419327 1.370879 0.000000 5 H 1.101668 2.152441 3.382209 2.154273 0.000000 6 H 2.154399 3.400613 2.145552 1.101560 2.453173 7 H 3.399612 3.897492 1.098078 2.150004 4.278933 8 H 2.156060 1.098531 3.893202 3.408711 2.481160 9 C 3.013735 2.905390 2.097158 2.676335 3.842795 10 H 3.896997 3.656387 2.388481 3.384567 4.823503 11 H 3.202616 3.501413 2.392769 2.669248 3.819628 12 C 2.718944 2.119083 2.861106 3.053110 3.448228 13 H 3.421111 2.418311 3.481937 3.860208 4.201897 14 H 2.784724 2.366943 3.581986 3.386782 3.171339 15 H 2.166850 1.100839 2.653645 2.754584 3.111597 16 H 2.735957 2.625149 1.101192 2.156782 3.824904 6 7 8 9 10 6 H 0.000000 7 H 2.482627 0.000000 8 H 4.291567 4.975767 0.000000 9 C 3.398430 2.552287 3.678796 0.000000 10 H 4.107631 2.536424 4.461238 1.099590 0.000000 11 H 3.045208 2.592914 4.253326 1.100213 1.857797 12 C 3.927412 3.648826 2.573883 1.384905 2.162552 13 H 4.838417 4.278992 2.663335 2.158470 2.499559 14 H 4.093919 4.377334 2.478764 2.151604 3.088581 15 H 3.839783 3.702945 1.852328 2.964507 3.402687 16 H 3.105737 1.846766 3.677633 2.359016 2.385467 11 12 13 14 15 11 H 0.000000 12 C 2.149266 0.000000 13 H 3.110241 1.099629 0.000000 14 H 2.466923 1.100159 1.861666 0.000000 15 H 3.791252 2.359572 2.299121 2.999311 0.000000 16 H 3.050936 2.827740 3.096646 3.738070 2.050462 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258412 -0.669125 -0.308534 2 6 0 0.411442 -1.417690 0.487762 3 6 0 0.349002 1.388306 0.541379 4 6 0 1.239670 0.727413 -0.264377 5 1 0 1.838129 -1.164145 -1.103868 6 1 0 1.833358 1.287010 -1.004525 7 1 0 0.214168 2.474670 0.455312 8 1 0 0.306625 -2.498425 0.321036 9 6 0 -1.435996 0.680958 -0.302135 10 1 0 -2.032615 1.299825 0.383537 11 1 0 -1.197194 1.148674 -1.268925 12 6 0 -1.458375 -0.700345 -0.204850 13 1 0 -1.992071 -1.187827 0.623831 14 1 0 -1.329860 -1.309663 -1.111805 15 1 0 0.132005 -1.077829 1.496849 16 1 0 0.042519 0.970615 1.513091 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084775 3.8883075 2.4800491 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 142.4952787331 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.003994 0.001647 -0.006124 Ang= -0.86 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(RAM1) = 0.112355497564 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0052 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 -0.000391586 -0.001735401 -0.000551513 2 6 0.001012573 0.001232733 0.001504856 3 6 0.008294092 0.014799112 0.000577866 4 6 -0.007289857 -0.013454125 -0.000387969 5 1 -0.000120086 0.000046597 -0.000458069 6 1 -0.000290653 -0.000297767 0.000380184 7 1 -0.001256409 0.000574300 -0.000140147 8 1 -0.000192026 -0.000237722 -0.000168603 9 6 -0.000851165 -0.000624313 -0.000664061 10 1 0.000284834 -0.000196013 -0.001423252 11 1 0.000596822 0.000913312 0.001879311 12 6 -0.001169042 -0.001441995 -0.000045292 13 1 -0.000034268 0.000191614 0.000690915 14 1 0.000644543 -0.000097720 0.000217013 15 1 0.000282722 -0.000554581 -0.000675721 16 1 0.000479506 0.000881970 -0.000735518 ------------------------------------------------------------------- Cartesian Forces: Max 0.014799112 RMS 0.003380610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015745859 RMS 0.001797806 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 13 14 17 18 21 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.10969 0.00169 0.01010 0.01035 0.01599 Eigenvalues --- 0.01833 0.01913 0.02215 0.02535 0.03124 Eigenvalues --- 0.03329 0.03463 0.03703 0.04483 0.04862 Eigenvalues --- 0.05121 0.05685 0.05998 0.06169 0.06601 Eigenvalues --- 0.07071 0.07358 0.08593 0.10439 0.11147 Eigenvalues --- 0.11392 0.16533 0.18149 0.38788 0.38928 Eigenvalues --- 0.39097 0.39127 0.40211 0.40659 0.41224 Eigenvalues --- 0.41746 0.42294 0.42702 0.47310 0.58361 Eigenvalues --- 0.71834 0.80333 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D24 D25 1 -0.60194 -0.56864 0.16864 0.16298 0.15976 D42 D40 R14 R1 D6 1 0.15765 -0.15637 0.15267 0.14468 -0.13817 RFO step: Lambda0=9.379103933D-05 Lambda=-1.22509195D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04201609 RMS(Int)= 0.00102424 Iteration 2 RMS(Cart)= 0.00118495 RMS(Int)= 0.00023971 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00023971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61288 0.00130 0.00000 -0.00170 -0.00165 2.61123 R2 2.64063 0.00083 0.00000 0.00001 0.00015 2.64079 R3 2.08185 -0.00006 0.00000 0.00042 0.00042 2.08227 R4 2.07592 0.00008 0.00000 0.00059 0.00059 2.07651 R5 4.00449 0.00050 0.00000 0.01126 0.01125 4.01573 R6 2.08028 0.00012 0.00000 -0.00011 -0.00011 2.08018 R7 2.59059 0.01575 0.00000 0.02234 0.02244 2.61302 R8 2.07507 0.00109 0.00000 0.00141 0.00141 2.07648 R9 3.96305 0.00034 0.00000 0.03601 0.03593 3.99898 R10 2.08095 0.00083 0.00000 -0.00064 -0.00064 2.08031 R11 2.08165 0.00033 0.00000 0.00027 0.00027 2.08192 R12 2.07792 0.00008 0.00000 0.00100 0.00100 2.07892 R13 2.07910 0.00036 0.00000 -0.00072 -0.00072 2.07838 R14 2.61709 0.00126 0.00000 -0.00368 -0.00382 2.61327 R15 2.07800 -0.00016 0.00000 0.00065 0.00065 2.07865 R16 2.07900 0.00002 0.00000 -0.00117 -0.00117 2.07783 A1 2.11140 0.00033 0.00000 0.00584 0.00555 2.11696 A2 2.08845 -0.00001 0.00000 -0.00069 -0.00054 2.08791 A3 2.07025 -0.00037 0.00000 -0.00498 -0.00487 2.06538 A4 2.09863 -0.00078 0.00000 -0.00461 -0.00448 2.09414 A5 1.74061 0.00076 0.00000 -0.00072 -0.00103 1.73958 A6 2.11327 0.00052 0.00000 0.00368 0.00360 2.11687 A7 1.77137 0.00026 0.00000 0.00282 0.00308 1.77445 A8 2.00273 -0.00005 0.00000 -0.00022 -0.00024 2.00249 A9 1.54190 -0.00019 0.00000 0.00155 0.00152 1.54343 A10 2.10675 0.00048 0.00000 -0.01060 -0.01049 2.09626 A11 1.72539 -0.00186 0.00000 0.00416 0.00349 1.72888 A12 2.11369 -0.00034 0.00000 0.00069 0.00070 2.11439 A13 1.76976 0.00133 0.00000 0.00427 0.00467 1.77443 A14 1.99352 -0.00017 0.00000 0.00886 0.00883 2.00235 A15 1.56089 0.00067 0.00000 -0.00497 -0.00484 1.55605 A16 2.10493 -0.00058 0.00000 0.00875 0.00851 2.11344 A17 2.07059 -0.00010 0.00000 -0.00303 -0.00293 2.06766 A18 2.09460 0.00062 0.00000 -0.00581 -0.00569 2.08891 A19 1.59198 -0.00173 0.00000 -0.02572 -0.02515 1.56683 A20 1.59611 0.00127 0.00000 0.00109 0.00129 1.59740 A21 1.89854 0.00098 0.00000 0.01717 0.01601 1.91456 A22 2.01137 0.00005 0.00000 0.00010 -0.00001 2.01136 A23 2.10456 0.00047 0.00000 -0.00627 -0.00606 2.09850 A24 2.08202 -0.00076 0.00000 0.00889 0.00887 2.09089 A25 1.92446 0.00088 0.00000 -0.00157 -0.00270 1.92176 A26 1.60267 0.00019 0.00000 -0.02126 -0.02100 1.58167 A27 1.54968 -0.00053 0.00000 0.02073 0.02116 1.57084 A28 2.09780 -0.00070 0.00000 -0.00407 -0.00403 2.09377 A29 2.08588 0.00060 0.00000 0.01029 0.01022 2.09610 A30 2.01798 -0.00016 0.00000 -0.00545 -0.00535 2.01262 D1 2.95265 -0.00015 0.00000 -0.00189 -0.00204 2.95060 D2 1.04136 -0.00069 0.00000 -0.00305 -0.00336 1.03800 D3 -0.59863 -0.00105 0.00000 -0.00524 -0.00530 -0.60393 D4 -0.01342 0.00023 0.00000 -0.00247 -0.00252 -0.01594 D5 -1.92471 -0.00030 0.00000 -0.00364 -0.00383 -1.92855 D6 2.71848 -0.00066 0.00000 -0.00582 -0.00577 2.71271 D7 -0.03602 0.00025 0.00000 0.02300 0.02292 -0.01310 D8 -3.00469 0.00057 0.00000 0.02419 0.02428 -2.98041 D9 2.93184 -0.00010 0.00000 0.02399 0.02380 2.95563 D10 -0.03683 0.00022 0.00000 0.02518 0.02516 -0.01167 D11 -0.79292 -0.00091 0.00000 -0.05969 -0.05951 -0.85243 D12 -2.94389 -0.00048 0.00000 -0.04493 -0.04491 -2.98880 D13 1.32172 -0.00031 0.00000 -0.04017 -0.03998 1.28174 D14 -2.95367 -0.00044 0.00000 -0.05543 -0.05537 -3.00904 D15 1.17854 -0.00001 0.00000 -0.04067 -0.04076 1.13778 D16 -0.83904 0.00017 0.00000 -0.03591 -0.03583 -0.87487 D17 1.32362 -0.00036 0.00000 -0.05571 -0.05564 1.26798 D18 -0.82735 0.00007 0.00000 -0.04095 -0.04104 -0.86839 D19 -2.84493 0.00024 0.00000 -0.03619 -0.03611 -2.88104 D20 -2.96067 0.00023 0.00000 0.00771 0.00797 -2.95270 D21 0.00562 -0.00017 0.00000 0.00681 0.00689 0.01251 D22 -1.05863 0.00076 0.00000 0.01185 0.01213 -1.04649 D23 1.90766 0.00036 0.00000 0.01094 0.01105 1.91872 D24 0.59459 0.00034 0.00000 0.00867 0.00869 0.60328 D25 -2.72231 -0.00006 0.00000 0.00776 0.00761 -2.71469 D26 -3.10264 -0.00095 0.00000 -0.09142 -0.09147 3.08908 D27 -1.09042 -0.00092 0.00000 -0.09226 -0.09227 -1.18269 D28 1.03371 -0.00098 0.00000 -0.07806 -0.07807 0.95564 D29 -0.93908 -0.00065 0.00000 -0.09993 -0.09996 -1.03904 D30 1.07313 -0.00062 0.00000 -0.10077 -0.10077 0.97237 D31 -3.08592 -0.00068 0.00000 -0.08657 -0.08656 3.11070 D32 1.06134 -0.00057 0.00000 -0.09159 -0.09161 0.96973 D33 3.07356 -0.00054 0.00000 -0.09243 -0.09241 2.98114 D34 -1.08550 -0.00060 0.00000 -0.07823 -0.07821 -1.16371 D35 -0.13739 -0.00124 0.00000 0.07663 0.07679 -0.06060 D36 1.69036 -0.00075 0.00000 0.04625 0.04621 1.73657 D37 -1.89234 -0.00144 0.00000 0.04687 0.04705 -1.84528 D38 -1.93710 0.00003 0.00000 0.10029 0.10051 -1.83659 D39 -0.10935 0.00052 0.00000 0.06991 0.06993 -0.03943 D40 2.59113 -0.00017 0.00000 0.07054 0.07077 2.66190 D41 1.65665 0.00062 0.00000 0.09341 0.09341 1.75005 D42 -2.79879 0.00111 0.00000 0.06303 0.06283 -2.73596 D43 -0.09830 0.00042 0.00000 0.06366 0.06367 -0.03463 Item Value Threshold Converged? Maximum Force 0.015746 0.000450 NO RMS Force 0.001798 0.000300 NO Maximum Displacement 0.157012 0.001800 NO RMS Displacement 0.041892 0.001200 NO Predicted change in Energy=-6.555037D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.177054 0.518327 -0.031556 2 6 0 1.558219 0.497311 0.004899 3 6 0 0.129687 2.938529 -0.062335 4 6 0 -0.529715 1.723173 -0.072445 5 1 0 -0.386588 -0.413192 0.137968 6 1 0 -1.623653 1.694881 0.055030 7 1 0 -0.434070 3.870286 0.084031 8 1 0 2.087765 -0.441868 0.216980 9 6 0 1.139625 2.754220 1.788132 10 1 0 1.629444 3.723467 1.612349 11 1 0 0.191622 2.801712 2.343712 12 6 0 1.884634 1.589224 1.798485 13 1 0 2.964753 1.625991 1.593704 14 1 0 1.546834 0.723916 2.386804 15 1 0 2.155725 1.252743 -0.528046 16 1 0 1.102535 3.062664 -0.562367 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381806 0.000000 3 C 2.420861 2.829270 0.000000 4 C 1.397444 2.422434 1.382752 0.000000 5 H 1.101889 2.151511 3.397160 2.151468 0.000000 6 H 2.152748 3.400147 2.152820 1.101704 2.445645 7 H 3.409174 3.918219 1.098825 2.154931 4.284081 8 H 2.152803 1.098843 3.916526 3.409160 2.475780 9 C 3.039247 2.906679 2.116170 2.703979 3.883924 10 H 3.883913 3.605142 2.381169 3.391412 4.832198 11 H 3.294838 3.556388 2.410730 2.742515 3.941477 12 C 2.722443 2.125034 2.891905 3.057352 3.453323 13 H 3.411694 2.403447 3.535933 3.872571 4.184367 14 H 2.786938 2.392687 3.593202 3.370233 3.176224 15 H 2.168181 1.100782 2.676489 2.764139 3.111635 16 H 2.758972 2.666547 1.100852 2.167602 3.845716 6 7 8 9 10 6 H 0.000000 7 H 2.479584 0.000000 8 H 4.285621 4.997200 0.000000 9 C 3.429511 2.574118 3.685441 0.000000 10 H 4.138000 2.572042 4.416688 1.100119 0.000000 11 H 3.123838 2.576723 4.317309 1.099833 1.857918 12 C 3.919040 3.676817 2.582200 1.382881 2.157489 13 H 4.840014 4.343728 2.634487 2.154482 2.486524 14 H 4.053632 4.373373 2.521864 2.155542 3.099018 15 H 3.849567 3.732722 1.852400 2.941356 3.311002 16 H 3.111931 1.852361 3.722876 2.370941 2.333170 11 12 13 14 15 11 H 0.000000 12 C 2.152600 0.000000 13 H 3.104043 1.099974 0.000000 14 H 2.481066 1.099539 1.858290 0.000000 15 H 3.808412 2.366317 2.301231 3.024360 0.000000 16 H 3.056657 2.890730 3.190693 3.790085 2.094326 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258336 -0.689292 -0.294290 2 6 0 0.395438 -1.419261 0.500657 3 6 0 0.371847 1.409820 0.523290 4 6 0 1.253062 0.708054 -0.278574 5 1 0 1.847229 -1.201386 -1.072186 6 1 0 1.846137 1.244001 -1.036712 7 1 0 0.255610 2.495070 0.396253 8 1 0 0.288433 -2.501760 0.345090 9 6 0 -1.450838 0.688015 -0.273573 10 1 0 -2.004806 1.270597 0.477414 11 1 0 -1.271555 1.203615 -1.228375 12 6 0 -1.463360 -0.694144 -0.230674 13 1 0 -1.997967 -1.213881 0.578037 14 1 0 -1.327075 -1.275709 -1.153818 15 1 0 0.104454 -1.066879 1.502093 16 1 0 0.072632 1.027185 1.511185 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763210 3.8543325 2.4523121 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 142.1810794333 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.002288 -0.001596 0.004146 Ang= 0.57 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(RAM1) = 0.111715867413 A.U. after 14 cycles NFock= 13 Conv=0.20D-08 -V/T= 1.0052 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 0.000434168 -0.000252292 -0.000188594 2 6 -0.000259221 0.000211004 -0.000177808 3 6 -0.000545213 -0.000859390 -0.000206183 4 6 0.000531000 0.000980197 -0.000103614 5 1 0.000020147 -0.000030105 0.000031870 6 1 0.000042126 0.000010613 0.000247319 7 1 -0.000152750 -0.000121154 -0.000000058 8 1 0.000029445 0.000046371 0.000051542 9 6 0.000093291 -0.000325514 0.000143549 10 1 0.000199048 -0.000120895 -0.000250722 11 1 0.000086626 0.000243412 0.000108639 12 6 -0.000342432 0.000202849 0.000131789 13 1 0.000066706 -0.000044119 0.000135636 14 1 -0.000133261 -0.000012247 -0.000054545 15 1 -0.000115776 -0.000013727 -0.000019470 16 1 0.000046096 0.000084998 0.000150649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000980197 RMS 0.000268883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001003609 RMS 0.000141748 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 9 10 14 17 18 19 20 21 22 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.11142 0.00161 0.01048 0.01101 0.01673 Eigenvalues --- 0.01848 0.01919 0.02247 0.02537 0.03163 Eigenvalues --- 0.03363 0.03461 0.03695 0.04490 0.04863 Eigenvalues --- 0.05164 0.05739 0.06004 0.06161 0.06633 Eigenvalues --- 0.07028 0.07401 0.08601 0.10443 0.11176 Eigenvalues --- 0.11419 0.16783 0.18184 0.38795 0.38930 Eigenvalues --- 0.39098 0.39129 0.40236 0.40711 0.41230 Eigenvalues --- 0.41750 0.42294 0.42703 0.47471 0.58621 Eigenvalues --- 0.72092 0.80565 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D24 D40 1 -0.60228 -0.56604 0.17595 0.16116 -0.15965 D25 D42 R14 R1 D6 1 0.15649 0.15498 0.15279 0.14315 -0.13909 RFO step: Lambda0=1.848122651D-06 Lambda=-1.30787436D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02939501 RMS(Int)= 0.00046644 Iteration 2 RMS(Cart)= 0.00057759 RMS(Int)= 0.00015039 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61123 -0.00045 0.00000 0.00071 0.00074 2.61197 R2 2.64079 0.00014 0.00000 -0.00030 -0.00019 2.64059 R3 2.08227 0.00002 0.00000 -0.00001 -0.00001 2.08226 R4 2.07651 -0.00002 0.00000 0.00020 0.00020 2.07671 R5 4.01573 0.00005 0.00000 -0.01495 -0.01498 4.00075 R6 2.08018 -0.00006 0.00000 -0.00017 -0.00017 2.08001 R7 2.61302 -0.00100 0.00000 -0.00296 -0.00288 2.61014 R8 2.07648 -0.00002 0.00000 0.00008 0.00008 2.07656 R9 3.99898 0.00008 0.00000 0.00213 0.00209 4.00107 R10 2.08031 -0.00002 0.00000 0.00010 0.00010 2.08040 R11 2.08192 -0.00001 0.00000 0.00028 0.00028 2.08220 R12 2.07892 0.00002 0.00000 0.00047 0.00047 2.07940 R13 2.07838 -0.00001 0.00000 -0.00051 -0.00051 2.07788 R14 2.61327 -0.00039 0.00000 0.00116 0.00105 2.61432 R15 2.07865 0.00004 0.00000 0.00078 0.00078 2.07943 R16 2.07783 0.00002 0.00000 0.00044 0.00044 2.07826 A1 2.11696 -0.00008 0.00000 -0.00202 -0.00214 2.11481 A2 2.08791 -0.00001 0.00000 -0.00033 -0.00028 2.08763 A3 2.06538 0.00008 0.00000 0.00143 0.00146 2.06684 A4 2.09414 -0.00001 0.00000 -0.00080 -0.00074 2.09340 A5 1.73958 -0.00004 0.00000 -0.00554 -0.00585 1.73374 A6 2.11687 0.00001 0.00000 0.00056 0.00055 2.11742 A7 1.77445 -0.00006 0.00000 -0.00196 -0.00177 1.77267 A8 2.00249 0.00002 0.00000 -0.00033 -0.00035 2.00215 A9 1.54343 0.00008 0.00000 0.00962 0.00965 1.55308 A10 2.09626 -0.00003 0.00000 -0.00193 -0.00189 2.09437 A11 1.72888 0.00002 0.00000 0.00550 0.00521 1.73410 A12 2.11439 0.00001 0.00000 0.00152 0.00154 2.11593 A13 1.77443 -0.00002 0.00000 0.00026 0.00047 1.77490 A14 2.00235 0.00003 0.00000 0.00012 0.00011 2.00246 A15 1.55605 -0.00003 0.00000 -0.00526 -0.00525 1.55080 A16 2.11344 0.00006 0.00000 0.00112 0.00106 2.11451 A17 2.06766 -0.00002 0.00000 -0.00140 -0.00139 2.06627 A18 2.08891 -0.00005 0.00000 -0.00032 -0.00029 2.08862 A19 1.56683 0.00005 0.00000 0.00969 0.01002 1.57685 A20 1.59740 -0.00002 0.00000 -0.01298 -0.01270 1.58470 A21 1.91456 -0.00002 0.00000 0.00507 0.00436 1.91891 A22 2.01136 0.00002 0.00000 0.00063 0.00063 2.01199 A23 2.09850 -0.00010 0.00000 -0.00636 -0.00635 2.09215 A24 2.09089 0.00008 0.00000 0.00487 0.00493 2.09582 A25 1.92176 -0.00005 0.00000 -0.00246 -0.00317 1.91859 A26 1.58167 -0.00002 0.00000 -0.00686 -0.00660 1.57507 A27 1.57084 0.00008 0.00000 0.01692 0.01724 1.58808 A28 2.09377 0.00000 0.00000 -0.00035 -0.00030 2.09347 A29 2.09610 0.00000 0.00000 -0.00257 -0.00256 2.09353 A30 2.01262 0.00000 0.00000 -0.00012 -0.00014 2.01249 D1 2.95060 -0.00007 0.00000 -0.00187 -0.00199 2.94861 D2 1.03800 0.00004 0.00000 0.00456 0.00436 1.04236 D3 -0.60393 -0.00003 0.00000 -0.00356 -0.00360 -0.60753 D4 -0.01594 -0.00001 0.00000 0.00419 0.00416 -0.01178 D5 -1.92855 0.00009 0.00000 0.01062 0.01052 -1.91803 D6 2.71271 0.00002 0.00000 0.00250 0.00256 2.71526 D7 -0.01310 0.00007 0.00000 0.01531 0.01532 0.00222 D8 -2.98041 0.00010 0.00000 0.01925 0.01935 -2.96106 D9 2.95563 0.00001 0.00000 0.00916 0.00907 2.96471 D10 -0.01167 0.00004 0.00000 0.01310 0.01310 0.00143 D11 -0.85243 -0.00010 0.00000 -0.05458 -0.05451 -0.90694 D12 -2.98880 -0.00007 0.00000 -0.05057 -0.05055 -3.03934 D13 1.28174 -0.00007 0.00000 -0.05061 -0.05054 1.23120 D14 -3.00904 -0.00005 0.00000 -0.05105 -0.05103 -3.06006 D15 1.13778 -0.00002 0.00000 -0.04704 -0.04706 1.09072 D16 -0.87487 -0.00003 0.00000 -0.04708 -0.04706 -0.92192 D17 1.26798 -0.00008 0.00000 -0.05265 -0.05263 1.21535 D18 -0.86839 -0.00005 0.00000 -0.04864 -0.04867 -0.91706 D19 -2.88104 -0.00005 0.00000 -0.04868 -0.04866 -2.92970 D20 -2.95270 -0.00006 0.00000 -0.00129 -0.00115 -2.95385 D21 0.01251 -0.00008 0.00000 -0.00538 -0.00534 0.00717 D22 -1.04649 -0.00009 0.00000 0.00200 0.00221 -1.04429 D23 1.91872 -0.00011 0.00000 -0.00209 -0.00198 1.91674 D24 0.60328 -0.00010 0.00000 -0.00052 -0.00048 0.60280 D25 -2.71469 -0.00013 0.00000 -0.00461 -0.00466 -2.71936 D26 3.08908 -0.00012 0.00000 -0.05385 -0.05382 3.03526 D27 -1.18269 -0.00010 0.00000 -0.05306 -0.05310 -1.23579 D28 0.95564 -0.00003 0.00000 -0.05215 -0.05219 0.90345 D29 -1.03904 -0.00016 0.00000 -0.05389 -0.05384 -1.09289 D30 0.97237 -0.00014 0.00000 -0.05310 -0.05311 0.91925 D31 3.11070 -0.00006 0.00000 -0.05219 -0.05221 3.05849 D32 0.96973 -0.00013 0.00000 -0.05491 -0.05485 0.91488 D33 2.98114 -0.00011 0.00000 -0.05411 -0.05412 2.92702 D34 -1.16371 -0.00004 0.00000 -0.05320 -0.05322 -1.21693 D35 -0.06060 0.00014 0.00000 0.06325 0.06328 0.00268 D36 1.73657 0.00007 0.00000 0.05275 0.05268 1.78925 D37 -1.84528 0.00007 0.00000 0.04487 0.04498 -1.80030 D38 -1.83659 0.00015 0.00000 0.05079 0.05090 -1.78570 D39 -0.03943 0.00008 0.00000 0.04029 0.04030 0.00088 D40 2.66190 0.00008 0.00000 0.03241 0.03261 2.69451 D41 1.75005 0.00014 0.00000 0.05280 0.05273 1.80278 D42 -2.73596 0.00007 0.00000 0.04231 0.04213 -2.69383 D43 -0.03463 0.00007 0.00000 0.03443 0.03443 -0.00020 Item Value Threshold Converged? Maximum Force 0.001004 0.000450 NO RMS Force 0.000142 0.000300 YES Maximum Displacement 0.112806 0.001800 NO RMS Displacement 0.029396 0.001200 NO Predicted change in Energy=-6.917637D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186776 0.516624 -0.038817 2 6 0 1.568416 0.511321 -0.000015 3 6 0 0.114929 2.935649 -0.058543 4 6 0 -0.531371 1.714983 -0.066443 5 1 0 -0.366099 -0.422469 0.124234 6 1 0 -1.623072 1.674923 0.077297 7 1 0 -0.458544 3.859955 0.097321 8 1 0 2.107852 -0.424205 0.203663 9 6 0 1.156160 2.761969 1.776815 10 1 0 1.680375 3.708519 1.576678 11 1 0 0.214877 2.855945 2.337349 12 6 0 1.865335 1.574496 1.806540 13 1 0 2.951614 1.578875 1.630942 14 1 0 1.487139 0.723605 2.391728 15 1 0 2.158489 1.277804 -0.525222 16 1 0 1.080996 3.073388 -0.568180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382196 0.000000 3 C 2.420172 2.827263 0.000000 4 C 1.397341 2.421223 1.381228 0.000000 5 H 1.101885 2.151686 3.397315 2.152295 0.000000 6 H 2.151903 3.397874 2.151402 1.101852 2.445657 7 H 3.407761 3.915532 1.098866 2.152446 4.283506 8 H 2.152786 1.098947 3.915241 3.408017 2.475226 9 C 3.045949 2.896981 2.117278 2.709528 3.897299 10 H 3.876707 3.566590 2.392048 3.400860 4.833498 11 H 3.334574 3.576675 2.399300 2.763494 3.997926 12 C 2.709612 2.117107 2.897446 3.044996 3.434723 13 H 3.400118 2.390173 3.569590 3.876961 4.157254 14 H 2.764297 2.402521 3.574903 3.331640 3.144758 15 H 2.168787 1.100692 2.672522 2.763503 3.112276 16 H 2.759873 2.669190 1.100903 2.167194 3.846367 6 7 8 9 10 6 H 0.000000 7 H 2.476064 0.000000 8 H 4.282768 4.995170 0.000000 9 C 3.434263 2.575566 3.678619 0.000000 10 H 4.158896 2.605073 4.375764 1.100369 0.000000 11 H 3.143359 2.545438 4.346879 1.099565 1.858275 12 C 3.894785 3.680375 2.573487 1.383440 2.154321 13 H 4.832265 4.380011 2.600267 2.155144 2.480801 14 H 3.991869 4.345881 2.547623 2.154669 3.100219 15 H 3.849797 3.728796 1.852208 2.916640 3.248838 16 H 3.111965 1.852501 3.726034 2.366777 2.315829 11 12 13 14 15 11 H 0.000000 12 C 2.155895 0.000000 13 H 3.101556 1.100389 0.000000 14 H 2.483644 1.099770 1.858755 0.000000 15 H 3.802956 2.368772 2.317053 3.044084 0.000000 16 H 3.039662 2.915675 3.250987 3.800986 2.094507 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.254305 -0.699939 -0.285803 2 6 0 0.380915 -1.414131 0.512687 3 6 0 0.385067 1.413129 0.512071 4 6 0 1.255260 0.697401 -0.286860 5 1 0 1.841284 -1.225369 -1.056212 6 1 0 1.842017 1.220286 -1.059120 7 1 0 0.275600 2.497430 0.371310 8 1 0 0.267566 -2.497733 0.369007 9 6 0 -1.454031 0.693448 -0.251239 10 1 0 -2.000681 1.240716 0.531374 11 1 0 -1.298547 1.245905 -1.189140 12 6 0 -1.455095 -0.689990 -0.253360 13 1 0 -2.002872 -1.240079 0.526511 14 1 0 -1.300413 -1.237732 -1.194394 15 1 0 0.087059 -1.048718 1.508501 16 1 0 0.090457 1.045785 1.507184 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3779708 3.8624147 2.4563657 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 142.2216024178 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000412 -0.000069 0.002419 Ang= 0.28 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(RAM1) = 0.111655504436 A.U. after 14 cycles NFock= 13 Conv=0.16D-08 -V/T= 1.0052 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 -0.000277892 0.000141563 0.000119463 2 6 0.000252596 0.000101881 0.000564475 3 6 0.000846314 0.001076118 0.000312549 4 6 -0.000383990 -0.001324443 -0.000001456 5 1 -0.000009987 0.000038646 -0.000063488 6 1 -0.000030689 0.000002967 -0.000130181 7 1 0.000008013 0.000056623 0.000048773 8 1 0.000015832 -0.000040540 -0.000091346 9 6 -0.000077933 0.000238011 -0.000412387 10 1 -0.000111337 0.000014469 0.000007707 11 1 0.000056566 -0.000077088 0.000148455 12 6 -0.000098860 -0.000327295 -0.000293870 13 1 -0.000099535 -0.000019864 0.000065566 14 1 0.000085515 0.000028945 -0.000046065 15 1 -0.000082768 0.000042303 -0.000090591 16 1 -0.000091844 0.000047705 -0.000137604 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324443 RMS 0.000321733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001225342 RMS 0.000153657 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 16 17 18 19 20 21 22 24 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.11435 0.00174 0.01085 0.01131 0.01676 Eigenvalues --- 0.01847 0.01959 0.02263 0.02543 0.03171 Eigenvalues --- 0.03357 0.03474 0.03699 0.04494 0.04857 Eigenvalues --- 0.05158 0.05733 0.06062 0.06167 0.06646 Eigenvalues --- 0.07054 0.07406 0.08608 0.10433 0.11176 Eigenvalues --- 0.11468 0.16961 0.18195 0.38795 0.38931 Eigenvalues --- 0.39098 0.39130 0.40258 0.40764 0.41235 Eigenvalues --- 0.41751 0.42296 0.42704 0.47655 0.58948 Eigenvalues --- 0.72243 0.80787 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D24 1 0.59823 0.56927 -0.18070 -0.16255 -0.15881 D40 R14 D25 D3 R1 1 0.15637 -0.15284 -0.15125 0.14213 -0.14043 RFO step: Lambda0=4.908034555D-06 Lambda=-6.71260083D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00175913 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61197 0.00017 0.00000 -0.00071 -0.00071 2.61126 R2 2.64059 -0.00025 0.00000 0.00021 0.00022 2.64081 R3 2.08226 -0.00004 0.00000 -0.00008 -0.00008 2.08218 R4 2.07671 0.00003 0.00000 -0.00013 -0.00013 2.07658 R5 4.00075 -0.00032 0.00000 0.00415 0.00415 4.00490 R6 2.08001 0.00003 0.00000 0.00015 0.00015 2.08016 R7 2.61014 0.00123 0.00000 0.00119 0.00119 2.61133 R8 2.07656 0.00005 0.00000 0.00001 0.00001 2.07656 R9 4.00107 -0.00028 0.00000 0.00390 0.00390 4.00497 R10 2.08040 -0.00001 0.00000 -0.00027 -0.00027 2.08013 R11 2.08220 0.00001 0.00000 -0.00002 -0.00002 2.08218 R12 2.07940 -0.00004 0.00000 -0.00031 -0.00031 2.07909 R13 2.07788 0.00002 0.00000 0.00014 0.00014 2.07801 R14 2.61432 0.00017 0.00000 -0.00106 -0.00106 2.61326 R15 2.07943 -0.00011 0.00000 -0.00036 -0.00036 2.07907 R16 2.07826 -0.00008 0.00000 -0.00026 -0.00026 2.07800 A1 2.11481 0.00000 0.00000 0.00028 0.00027 2.11509 A2 2.08763 0.00004 0.00000 0.00056 0.00056 2.08819 A3 2.06684 -0.00003 0.00000 -0.00051 -0.00051 2.06633 A4 2.09340 -0.00002 0.00000 0.00105 0.00105 2.09445 A5 1.73374 0.00007 0.00000 -0.00003 -0.00003 1.73371 A6 2.11742 -0.00005 0.00000 -0.00146 -0.00147 2.11596 A7 1.77267 0.00007 0.00000 0.00139 0.00139 1.77406 A8 2.00215 0.00003 0.00000 0.00060 0.00060 2.00275 A9 1.55308 -0.00002 0.00000 -0.00203 -0.00203 1.55104 A10 2.09437 0.00004 0.00000 -0.00017 -0.00017 2.09421 A11 1.73410 -0.00011 0.00000 -0.00034 -0.00034 1.73376 A12 2.11593 -0.00002 0.00000 0.00038 0.00038 2.11631 A13 1.77490 0.00005 0.00000 -0.00102 -0.00102 1.77388 A14 2.00246 -0.00003 0.00000 0.00017 0.00017 2.00262 A15 1.55080 0.00009 0.00000 0.00047 0.00047 1.55127 A16 2.11451 0.00000 0.00000 0.00059 0.00059 2.11510 A17 2.06627 0.00000 0.00000 0.00006 0.00006 2.06632 A18 2.08862 0.00001 0.00000 -0.00045 -0.00045 2.08817 A19 1.57685 -0.00011 0.00000 -0.00317 -0.00316 1.57369 A20 1.58470 0.00016 0.00000 0.00129 0.00129 1.58599 A21 1.91891 0.00001 0.00000 -0.00022 -0.00022 1.91869 A22 2.01199 0.00000 0.00000 -0.00001 -0.00001 2.01198 A23 2.09215 0.00011 0.00000 0.00220 0.00220 2.09436 A24 2.09582 -0.00013 0.00000 -0.00132 -0.00132 2.09450 A25 1.91859 0.00012 0.00000 0.00041 0.00041 1.91900 A26 1.57507 0.00000 0.00000 -0.00142 -0.00142 1.57366 A27 1.58808 -0.00010 0.00000 -0.00240 -0.00240 1.58568 A28 2.09347 -0.00005 0.00000 0.00086 0.00086 2.09433 A29 2.09353 0.00007 0.00000 0.00094 0.00094 2.09447 A30 2.01249 -0.00003 0.00000 -0.00043 -0.00044 2.01205 D1 2.94861 0.00006 0.00000 0.00281 0.00281 2.95142 D2 1.04236 -0.00005 0.00000 0.00075 0.00075 1.04311 D3 -0.60753 -0.00006 0.00000 0.00349 0.00349 -0.60404 D4 -0.01178 0.00005 0.00000 0.00078 0.00078 -0.01100 D5 -1.91803 -0.00007 0.00000 -0.00129 -0.00129 -1.91932 D6 2.71526 -0.00008 0.00000 0.00146 0.00146 2.71672 D7 0.00222 -0.00003 0.00000 -0.00231 -0.00231 -0.00009 D8 -2.96106 -0.00002 0.00000 -0.00356 -0.00356 -2.96462 D9 2.96471 -0.00001 0.00000 -0.00019 -0.00019 2.96451 D10 0.00143 0.00001 0.00000 -0.00144 -0.00144 -0.00001 D11 -0.90694 -0.00003 0.00000 0.00228 0.00228 -0.90466 D12 -3.03934 -0.00001 0.00000 0.00186 0.00186 -3.03748 D13 1.23120 0.00002 0.00000 0.00235 0.00235 1.23355 D14 -3.06006 -0.00005 0.00000 0.00070 0.00070 -3.05936 D15 1.09072 -0.00003 0.00000 0.00028 0.00028 1.09100 D16 -0.92192 0.00000 0.00000 0.00078 0.00077 -0.92115 D17 1.21535 -0.00009 0.00000 0.00042 0.00042 1.21577 D18 -0.91706 -0.00006 0.00000 0.00000 0.00000 -0.91706 D19 -2.92970 -0.00003 0.00000 0.00049 0.00049 -2.92921 D20 -2.95385 0.00007 0.00000 0.00270 0.00270 -2.95116 D21 0.00717 0.00006 0.00000 0.00401 0.00401 0.01119 D22 -1.04429 0.00007 0.00000 0.00117 0.00117 -1.04312 D23 1.91674 0.00006 0.00000 0.00249 0.00249 1.91922 D24 0.60280 0.00011 0.00000 0.00160 0.00160 0.60440 D25 -2.71936 0.00010 0.00000 0.00292 0.00291 -2.71644 D26 3.03526 0.00001 0.00000 0.00237 0.00237 3.03763 D27 -1.23579 0.00001 0.00000 0.00232 0.00232 -1.23347 D28 0.90345 -0.00006 0.00000 0.00139 0.00139 0.90484 D29 -1.09289 0.00003 0.00000 0.00173 0.00173 -1.09115 D30 0.91925 0.00003 0.00000 0.00168 0.00168 0.92093 D31 3.05849 -0.00005 0.00000 0.00075 0.00075 3.05924 D32 0.91488 0.00002 0.00000 0.00193 0.00193 0.91681 D33 2.92702 0.00002 0.00000 0.00187 0.00187 2.92889 D34 -1.21693 -0.00005 0.00000 0.00095 0.00095 -1.21598 D35 0.00268 -0.00012 0.00000 -0.00280 -0.00280 -0.00012 D36 1.78925 -0.00006 0.00000 -0.00388 -0.00388 1.78537 D37 -1.80030 -0.00010 0.00000 -0.00053 -0.00053 -1.80083 D38 -1.78570 -0.00004 0.00000 0.00022 0.00023 -1.78547 D39 0.00088 0.00002 0.00000 -0.00085 -0.00085 0.00003 D40 2.69451 -0.00003 0.00000 0.00250 0.00250 2.69701 D41 1.80278 0.00001 0.00000 -0.00199 -0.00199 1.80079 D42 -2.69383 0.00008 0.00000 -0.00307 -0.00307 -2.69690 D43 -0.00020 0.00003 0.00000 0.00028 0.00028 0.00008 Item Value Threshold Converged? Maximum Force 0.001225 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.007320 0.001800 NO RMS Displacement 0.001759 0.001200 NO Predicted change in Energy=-9.020358D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186484 0.516114 -0.037796 2 6 0 1.567758 0.509656 0.000454 3 6 0 0.115557 2.936203 -0.059394 4 6 0 -0.530994 1.714959 -0.067419 5 1 0 -0.367623 -0.422200 0.125267 6 1 0 -1.623087 1.675568 0.073423 7 1 0 -0.457983 3.860310 0.097434 8 1 0 2.107487 -0.425875 0.202971 9 6 0 1.156528 2.762080 1.778447 10 1 0 1.677313 3.710043 1.576952 11 1 0 0.215234 2.853495 2.339528 12 6 0 1.866567 1.575760 1.807545 13 1 0 2.952207 1.579993 1.629223 14 1 0 1.489924 0.723658 2.391714 15 1 0 2.156917 1.277256 -0.524317 16 1 0 1.081582 3.074362 -0.568687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381819 0.000000 3 C 2.421224 2.828533 0.000000 4 C 1.397455 2.421182 1.381857 0.000000 5 H 1.101842 2.151658 3.398004 2.152038 0.000000 6 H 2.152034 3.397966 2.151680 1.101842 2.445303 7 H 3.408411 3.916620 1.098871 2.152913 4.283553 8 H 2.153036 1.098881 3.916655 3.408499 2.476331 9 C 3.046979 2.898928 2.119339 2.711348 3.898163 10 H 3.877004 3.569289 2.390719 3.400137 4.833691 11 H 3.334043 3.576894 2.402417 2.765233 3.996605 12 C 2.711238 2.119303 2.898673 3.046829 3.437078 13 H 3.400002 2.390650 3.568938 3.876790 4.158356 14 H 2.764878 2.402079 3.576615 3.333785 3.146466 15 H 2.167636 1.100773 2.671219 2.761378 3.111818 16 H 2.761825 2.671704 1.100759 2.167867 3.848079 6 7 8 9 10 6 H 0.000000 7 H 2.476114 0.000000 8 H 4.283693 4.996414 0.000000 9 C 3.437132 2.576540 3.680965 0.000000 10 H 4.158404 2.602122 4.379348 1.100204 0.000000 11 H 3.146772 2.548309 4.347386 1.099638 1.858189 12 C 3.898055 3.680649 2.576673 1.382880 2.155030 13 H 4.833525 4.378997 2.602163 2.155008 2.482982 14 H 3.996429 4.347027 2.548216 2.154626 3.101201 15 H 3.847646 3.727794 1.852578 2.916883 3.250201 16 H 3.111940 1.852482 3.728216 2.369002 2.315761 11 12 13 14 15 11 H 0.000000 12 C 2.154649 0.000000 13 H 3.101187 1.100196 0.000000 14 H 2.482693 1.099632 1.858218 0.000000 15 H 3.802141 2.368753 2.315572 3.042136 0.000000 16 H 3.042541 2.916931 3.250105 3.802174 2.094733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255514 -0.697887 -0.286715 2 6 0 0.384775 -1.414046 0.512256 3 6 0 0.382745 1.414486 0.512334 4 6 0 1.254556 0.699568 -0.286644 5 1 0 1.843739 -1.221371 -1.057436 6 1 0 1.842073 1.223931 -1.057308 7 1 0 0.270600 2.498328 0.370112 8 1 0 0.274099 -2.498085 0.370307 9 6 0 -1.456557 0.690478 -0.252111 10 1 0 -2.001549 1.240191 0.529713 11 1 0 -1.301785 1.240438 -1.191682 12 6 0 -1.455496 -0.692402 -0.251992 13 1 0 -1.999667 -1.242790 0.529917 14 1 0 -1.299801 -1.242255 -1.191466 15 1 0 0.090321 -1.047153 1.507438 16 1 0 0.088745 1.047580 1.507631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763612 3.8583687 2.4541681 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 142.1999561699 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000170 -0.000162 -0.000937 Ang= 0.11 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(RAM1) = 0.111654667704 A.U. after 11 cycles NFock= 10 Conv=0.47D-08 -V/T= 1.0052 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 -0.000011963 -0.000046179 0.000003654 2 6 0.000013593 0.000006119 -0.000039859 3 6 -0.000035544 -0.000006517 -0.000015017 4 6 -0.000007815 0.000039385 0.000007064 5 1 -0.000003616 -0.000003498 -0.000002734 6 1 -0.000003003 0.000000678 -0.000001578 7 1 -0.000000753 0.000020256 0.000002250 8 1 0.000002318 0.000004674 0.000006104 9 6 -0.000000565 0.000003370 -0.000004250 10 1 0.000009213 0.000003926 0.000002318 11 1 -0.000005398 0.000002461 -0.000010342 12 6 0.000004444 -0.000002314 0.000025013 13 1 0.000013906 0.000004263 0.000004005 14 1 0.000005287 -0.000006777 0.000005221 15 1 0.000015076 -0.000007543 0.000005232 16 1 0.000004821 -0.000012303 0.000012918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046179 RMS 0.000014237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045378 RMS 0.000009328 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 8 9 14 15 16 17 18 19 20 21 22 24 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.11411 0.00167 0.01086 0.01155 0.01677 Eigenvalues --- 0.01822 0.02008 0.02300 0.02550 0.03191 Eigenvalues --- 0.03370 0.03504 0.03702 0.04495 0.04848 Eigenvalues --- 0.05135 0.05729 0.06100 0.06164 0.06683 Eigenvalues --- 0.07086 0.07412 0.08602 0.10438 0.11178 Eigenvalues --- 0.11517 0.16960 0.18186 0.38798 0.38931 Eigenvalues --- 0.39098 0.39130 0.40262 0.40792 0.41239 Eigenvalues --- 0.41751 0.42298 0.42706 0.47796 0.59103 Eigenvalues --- 0.72253 0.80764 Eigenvectors required to have negative eigenvalues: R9 R5 R7 D42 D40 1 -0.59865 -0.56989 0.17828 0.16229 -0.15798 D24 R14 D25 D3 R1 1 0.15791 0.15274 0.14777 -0.14303 0.14019 RFO step: Lambda0=3.959290777D-09 Lambda=-4.82353081D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015383 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00004 0.00000 0.00006 0.00006 2.61132 R2 2.64081 0.00005 0.00000 0.00004 0.00004 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R5 4.00490 0.00002 0.00000 -0.00003 -0.00003 4.00487 R6 2.08016 0.00000 0.00000 -0.00002 -0.00002 2.08014 R7 2.61133 -0.00001 0.00000 0.00000 0.00000 2.61133 R8 2.07656 0.00002 0.00000 0.00003 0.00003 2.07659 R9 4.00497 0.00001 0.00000 -0.00016 -0.00016 4.00481 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08014 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00001 0.00000 0.00003 0.00003 2.07911 R13 2.07801 0.00000 0.00000 -0.00001 -0.00001 2.07801 R14 2.61326 0.00002 0.00000 0.00006 0.00006 2.61333 R15 2.07907 0.00001 0.00000 0.00004 0.00004 2.07911 R16 2.07800 0.00001 0.00000 0.00001 0.00001 2.07801 A1 2.11509 -0.00001 0.00000 -0.00002 -0.00002 2.11506 A2 2.08819 0.00000 0.00000 0.00003 0.00003 2.08822 A3 2.06633 0.00000 0.00000 0.00000 0.00000 2.06633 A4 2.09445 0.00000 0.00000 -0.00008 -0.00008 2.09437 A5 1.73371 0.00000 0.00000 0.00012 0.00012 1.73383 A6 2.11596 0.00001 0.00000 0.00019 0.00019 2.11614 A7 1.77406 -0.00001 0.00000 -0.00016 -0.00016 1.77390 A8 2.00275 -0.00001 0.00000 -0.00008 -0.00008 2.00267 A9 1.55104 0.00000 0.00000 0.00000 0.00000 1.55104 A10 2.09421 0.00001 0.00000 0.00015 0.00015 2.09436 A11 1.73376 0.00000 0.00000 0.00004 0.00004 1.73379 A12 2.11631 -0.00001 0.00000 -0.00018 -0.00018 2.11613 A13 1.77388 0.00000 0.00000 0.00005 0.00005 1.77394 A14 2.00262 0.00000 0.00000 0.00005 0.00005 2.00268 A15 1.55127 -0.00001 0.00000 -0.00018 -0.00018 1.55109 A16 2.11510 0.00000 0.00000 -0.00001 -0.00001 2.11509 A17 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 A18 2.08817 0.00000 0.00000 0.00002 0.00002 2.08819 A19 1.57369 0.00000 0.00000 0.00014 0.00014 1.57383 A20 1.58599 -0.00002 0.00000 -0.00017 -0.00017 1.58581 A21 1.91869 0.00002 0.00000 0.00010 0.00010 1.91880 A22 2.01198 0.00000 0.00000 0.00000 0.00000 2.01198 A23 2.09436 -0.00001 0.00000 -0.00011 -0.00011 2.09424 A24 2.09450 0.00001 0.00000 0.00008 0.00008 2.09458 A25 1.91900 -0.00001 0.00000 -0.00010 -0.00010 1.91889 A26 1.57366 0.00001 0.00000 0.00027 0.00027 1.57393 A27 1.58568 0.00001 0.00000 0.00002 0.00002 1.58570 A28 2.09433 0.00000 0.00000 -0.00013 -0.00013 2.09420 A29 2.09447 0.00000 0.00000 0.00009 0.00009 2.09456 A30 2.01205 0.00000 0.00000 -0.00004 -0.00004 2.01201 D1 2.95142 -0.00001 0.00000 -0.00021 -0.00021 2.95121 D2 1.04311 0.00000 0.00000 -0.00007 -0.00007 1.04304 D3 -0.60404 0.00000 0.00000 -0.00018 -0.00018 -0.60421 D4 -0.01100 -0.00001 0.00000 -0.00028 -0.00028 -0.01128 D5 -1.91932 0.00000 0.00000 -0.00013 -0.00013 -1.91945 D6 2.71672 0.00000 0.00000 -0.00024 -0.00024 2.71648 D7 -0.00009 0.00000 0.00000 0.00003 0.00003 -0.00006 D8 -2.96462 0.00000 0.00000 -0.00010 -0.00010 -2.96472 D9 2.96451 0.00000 0.00000 0.00009 0.00009 2.96461 D10 -0.00001 0.00000 0.00000 -0.00004 -0.00004 -0.00005 D11 -0.90466 -0.00001 0.00000 0.00014 0.00014 -0.90452 D12 -3.03748 0.00000 0.00000 0.00019 0.00019 -3.03730 D13 1.23355 0.00000 0.00000 0.00022 0.00022 1.23377 D14 -3.05936 0.00000 0.00000 0.00024 0.00024 -3.05913 D15 1.09100 0.00000 0.00000 0.00028 0.00028 1.09128 D16 -0.92115 0.00000 0.00000 0.00031 0.00031 -0.92084 D17 1.21577 0.00000 0.00000 0.00033 0.00033 1.21610 D18 -0.91706 0.00001 0.00000 0.00038 0.00038 -0.91668 D19 -2.92921 0.00001 0.00000 0.00041 0.00041 -2.92879 D20 -2.95116 0.00000 0.00000 -0.00011 -0.00011 -2.95126 D21 0.01119 0.00000 0.00000 0.00003 0.00003 0.01121 D22 -1.04312 0.00001 0.00000 0.00004 0.00004 -1.04308 D23 1.91922 0.00001 0.00000 0.00017 0.00017 1.91939 D24 0.60440 -0.00001 0.00000 -0.00019 -0.00019 0.60421 D25 -2.71644 -0.00001 0.00000 -0.00006 -0.00006 -2.71651 D26 3.03763 -0.00001 0.00000 0.00005 0.00005 3.03768 D27 -1.23347 0.00000 0.00000 0.00005 0.00005 -1.23342 D28 0.90484 0.00000 0.00000 0.00008 0.00008 0.90492 D29 -1.09115 0.00000 0.00000 0.00024 0.00024 -1.09092 D30 0.92093 0.00000 0.00000 0.00024 0.00024 0.92117 D31 3.05924 0.00001 0.00000 0.00027 0.00027 3.05951 D32 0.91681 0.00000 0.00000 0.00025 0.00025 0.91706 D33 2.92889 0.00000 0.00000 0.00025 0.00025 2.92915 D34 -1.21598 0.00001 0.00000 0.00029 0.00029 -1.21569 D35 -0.00012 0.00001 0.00000 -0.00013 -0.00013 -0.00025 D36 1.78537 0.00001 0.00000 0.00008 0.00008 1.78546 D37 -1.80083 0.00001 0.00000 -0.00013 -0.00013 -1.80095 D38 -1.78547 0.00000 0.00000 -0.00032 -0.00032 -1.78579 D39 0.00003 0.00000 0.00000 -0.00011 -0.00011 -0.00009 D40 2.69701 0.00000 0.00000 -0.00032 -0.00032 2.69669 D41 1.80079 0.00000 0.00000 -0.00023 -0.00023 1.80055 D42 -2.69690 0.00000 0.00000 -0.00003 -0.00003 -2.69693 D43 0.00008 0.00000 0.00000 -0.00023 -0.00023 -0.00015 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.213780D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1855 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6444 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.392 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0032 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.334 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2355 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6464 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7492 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8683 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9893 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.337 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2554 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.636 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7419 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8812 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1863 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3916 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6433 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1657 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8704 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9331 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2779 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9977 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0062 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9504 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1638 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8525 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9964 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0045 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2819 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.104 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7657 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6087 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6305 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9688 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6568 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8542 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8331 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0349 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6774 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2885 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5096 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.778 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6583 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5435 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8312 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0887 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.641 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7663 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9634 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6295 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6407 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0435 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6726 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8434 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5184 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7655 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2815 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5293 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8132 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6708 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.007 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.2944 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1798 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.2999 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0015 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5273 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1775 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5211 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.186484 0.516114 -0.037796 2 6 0 1.567758 0.509656 0.000454 3 6 0 0.115557 2.936203 -0.059394 4 6 0 -0.530994 1.714959 -0.067419 5 1 0 -0.367623 -0.422200 0.125267 6 1 0 -1.623087 1.675568 0.073423 7 1 0 -0.457983 3.860310 0.097434 8 1 0 2.107487 -0.425875 0.202971 9 6 0 1.156528 2.762080 1.778447 10 1 0 1.677313 3.710043 1.576952 11 1 0 0.215234 2.853495 2.339528 12 6 0 1.866567 1.575760 1.807545 13 1 0 2.952207 1.579993 1.629223 14 1 0 1.489924 0.723658 2.391714 15 1 0 2.156917 1.277256 -0.524317 16 1 0 1.081582 3.074362 -0.568687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381819 0.000000 3 C 2.421224 2.828533 0.000000 4 C 1.397455 2.421182 1.381857 0.000000 5 H 1.101842 2.151658 3.398004 2.152038 0.000000 6 H 2.152034 3.397966 2.151680 1.101842 2.445303 7 H 3.408411 3.916620 1.098871 2.152913 4.283553 8 H 2.153036 1.098881 3.916655 3.408499 2.476331 9 C 3.046979 2.898928 2.119339 2.711348 3.898163 10 H 3.877004 3.569289 2.390719 3.400137 4.833691 11 H 3.334043 3.576894 2.402417 2.765233 3.996605 12 C 2.711238 2.119303 2.898673 3.046829 3.437078 13 H 3.400002 2.390650 3.568938 3.876790 4.158356 14 H 2.764878 2.402079 3.576615 3.333785 3.146466 15 H 2.167636 1.100773 2.671219 2.761378 3.111818 16 H 2.761825 2.671704 1.100759 2.167867 3.848079 6 7 8 9 10 6 H 0.000000 7 H 2.476114 0.000000 8 H 4.283693 4.996414 0.000000 9 C 3.437132 2.576540 3.680965 0.000000 10 H 4.158404 2.602122 4.379348 1.100204 0.000000 11 H 3.146772 2.548309 4.347386 1.099638 1.858189 12 C 3.898055 3.680649 2.576673 1.382880 2.155030 13 H 4.833525 4.378997 2.602163 2.155008 2.482982 14 H 3.996429 4.347027 2.548216 2.154626 3.101201 15 H 3.847646 3.727794 1.852578 2.916883 3.250201 16 H 3.111940 1.852482 3.728216 2.369002 2.315761 11 12 13 14 15 11 H 0.000000 12 C 2.154649 0.000000 13 H 3.101187 1.100196 0.000000 14 H 2.482693 1.099632 1.858218 0.000000 15 H 3.802141 2.368753 2.315572 3.042136 0.000000 16 H 3.042541 2.916931 3.250105 3.802174 2.094733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255514 -0.697887 -0.286715 2 6 0 0.384775 -1.414046 0.512256 3 6 0 0.382745 1.414486 0.512334 4 6 0 1.254556 0.699568 -0.286644 5 1 0 1.843739 -1.221371 -1.057436 6 1 0 1.842073 1.223931 -1.057308 7 1 0 0.270600 2.498328 0.370112 8 1 0 0.274099 -2.498085 0.370307 9 6 0 -1.456557 0.690478 -0.252111 10 1 0 -2.001549 1.240191 0.529713 11 1 0 -1.301785 1.240438 -1.191682 12 6 0 -1.455496 -0.692402 -0.251992 13 1 0 -1.999667 -1.242790 0.529917 14 1 0 -1.299801 -1.242255 -1.191466 15 1 0 0.090321 -1.047153 1.507438 16 1 0 0.088745 1.047580 1.507631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763612 3.8583687 2.4541681 ********************************************************************** 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 -- -1.36477 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36477 -1.17081 -1.10553 -0.89141 -0.80926 1 1 C 1S 0.45896 -0.28292 -0.30671 -0.28527 -0.17816 2 1PX -0.07610 -0.01309 0.08132 -0.13914 -0.01463 3 1PY 0.06885 -0.05867 0.18690 -0.21661 0.10335 4 1PZ 0.05340 -0.01552 -0.06735 0.15873 -0.01349 5 2 C 1S 0.35490 -0.07834 -0.49871 0.41039 -0.02474 6 1PX 0.04346 -0.10218 -0.05759 -0.04627 -0.15574 7 1PY 0.08993 -0.02735 -0.00602 -0.07463 -0.02200 8 1PZ -0.06102 0.02355 0.06030 0.09372 0.03699 9 3 C 1S 0.35486 -0.07827 0.49875 0.41040 0.02467 10 1PX 0.04358 -0.10222 0.05762 -0.04636 0.15575 11 1PY -0.08985 0.02720 -0.00593 0.07458 -0.02182 12 1PZ -0.06101 0.02354 -0.06031 0.09372 -0.03699 13 4 C 1S 0.45893 -0.28288 0.30679 -0.28527 0.17818 14 1PX -0.07600 -0.01318 -0.08158 -0.13944 0.01449 15 1PY -0.06897 0.05868 0.18677 0.21641 0.10332 16 1PZ 0.05338 -0.01550 0.06735 0.15874 0.01347 17 5 H 1S 0.13023 -0.09536 -0.11822 -0.16013 -0.10119 18 6 H 1S 0.13022 -0.09535 0.11826 -0.16013 0.10120 19 7 H 1S 0.10329 -0.01356 0.19637 0.20636 -0.01481 20 8 H 1S 0.10329 -0.01359 -0.19634 0.20636 0.01476 21 9 C 1S 0.26391 0.54671 0.11351 -0.10608 -0.45350 22 1PX 0.04407 -0.03328 0.03644 0.05954 0.02995 23 1PY -0.05565 -0.14907 0.06623 0.07590 -0.25396 24 1PZ 0.01066 -0.00396 0.01186 0.05239 0.00275 25 10 H 1S 0.08755 0.18740 0.06099 -0.01108 -0.27849 26 11 H 1S 0.09482 0.17774 0.06480 -0.04150 -0.26528 27 12 C 1S 0.26394 0.54669 -0.11356 -0.10600 0.45351 28 1PX 0.04399 -0.03352 -0.03653 0.05966 -0.02956 29 1PY 0.05570 0.14903 0.06617 -0.07585 -0.25399 30 1PZ 0.01064 -0.00398 -0.01186 0.05240 -0.00271 31 13 H 1S 0.08756 0.18739 -0.06101 -0.01104 0.27849 32 14 H 1S 0.09484 0.17773 -0.06483 -0.04145 0.26527 33 15 H 1S 0.13140 -0.00523 -0.15780 0.22104 0.03189 34 16 H 1S 0.13136 -0.00521 0.15782 0.22105 -0.03192 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 1 1 C 1S 0.31560 -0.00664 0.01776 -0.02417 -0.01784 2 1PX 0.05911 -0.13715 0.22136 0.15983 0.15083 3 1PY -0.16461 0.29717 0.06279 0.30087 -0.04731 4 1PZ -0.10201 0.24487 -0.12935 -0.14890 -0.06602 5 2 C 1S -0.25532 -0.04418 -0.00174 0.00683 0.02780 6 1PX 0.14217 -0.01725 -0.09315 -0.23156 -0.00150 7 1PY 0.11888 0.32584 -0.10595 -0.06219 -0.04906 8 1PZ -0.23373 0.15526 0.18237 0.27606 0.15069 9 3 C 1S 0.25530 -0.04415 -0.00177 0.00682 0.02779 10 1PX -0.14236 -0.01682 -0.09332 -0.23162 -0.00158 11 1PY 0.11869 -0.32580 0.10579 0.06182 0.04870 12 1PZ 0.23373 0.15526 0.18236 0.27614 0.15076 13 4 C 1S -0.31559 -0.00665 0.01777 -0.02414 -0.01778 14 1PX -0.05886 -0.13674 0.22145 0.16027 0.15069 15 1PY -0.16470 -0.29737 -0.06247 -0.30062 0.04752 16 1PZ 0.10194 0.24483 -0.12936 -0.14891 -0.06593 17 5 H 1S 0.25888 -0.26267 0.13509 0.02459 0.10886 18 6 H 1S -0.25885 -0.26267 0.13510 0.02461 0.10881 19 7 H 1S 0.18520 -0.25471 0.06522 0.04904 0.02965 20 8 H 1S -0.18525 -0.25475 0.06528 0.04914 0.02998 21 9 C 1S -0.14452 -0.00973 -0.00275 -0.01546 0.01363 22 1PX 0.03262 0.01302 -0.18910 0.11678 0.11624 23 1PY -0.07663 -0.09265 0.04907 0.19383 -0.54320 24 1PZ 0.04405 0.12877 0.39718 -0.23798 -0.04079 25 10 H 1S -0.07140 0.01971 0.28832 -0.09186 -0.27852 26 11 H 1S -0.11434 -0.11986 -0.24035 0.23084 -0.17363 27 12 C 1S 0.14452 -0.00975 -0.00275 -0.01548 0.01360 28 1PX -0.03250 0.01289 -0.18904 0.11710 0.11540 29 1PY -0.07665 0.09270 -0.04929 -0.19369 0.54337 30 1PZ -0.04402 0.12878 0.39720 -0.23795 -0.04091 31 13 H 1S 0.07139 0.01971 0.28834 -0.09189 -0.27853 32 14 H 1S 0.11432 -0.11990 -0.24037 0.23083 -0.17361 33 15 H 1S -0.23661 0.16220 0.13225 0.23361 0.11651 34 16 H 1S 0.23666 0.16213 0.13228 0.23371 0.11666 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 1 1 C 1S 0.05071 0.02391 0.06511 0.03590 -0.01771 2 1PX -0.13918 0.28790 0.24253 0.03413 -0.13590 3 1PY 0.01456 -0.16797 -0.01694 0.35561 -0.00987 4 1PZ 0.20175 0.28777 -0.19386 0.19364 0.12352 5 2 C 1S 0.03828 -0.01076 -0.04793 0.00889 0.01057 6 1PX 0.08352 0.30762 -0.10630 0.07119 0.09047 7 1PY 0.45977 0.03226 -0.00018 -0.31708 -0.04408 8 1PZ 0.11624 0.21562 0.29792 -0.04867 -0.22255 9 3 C 1S -0.03829 -0.01078 0.04794 0.00888 -0.01056 10 1PX -0.08427 0.30761 0.10639 0.07063 -0.09051 11 1PY 0.45967 -0.03174 0.00002 0.31727 -0.04420 12 1PZ -0.11615 0.21581 -0.29781 -0.04869 0.22242 13 4 C 1S -0.05077 0.02395 -0.06512 0.03588 0.01772 14 1PX 0.13930 0.28781 -0.24237 0.03468 0.13573 15 1PY 0.01484 0.16836 -0.01733 -0.35559 -0.00971 16 1PZ -0.20195 0.28767 0.19394 0.19349 -0.12364 17 5 H 1S -0.14962 0.04500 0.28637 -0.24231 -0.16431 18 6 H 1S 0.14979 0.04517 -0.28638 -0.24223 0.16427 19 7 H 1S 0.37412 -0.08501 0.05693 0.30271 -0.06769 20 8 H 1S -0.37410 -0.08503 -0.05684 0.30262 0.06767 21 9 C 1S -0.02213 0.00920 -0.00013 0.00238 0.00017 22 1PX 0.00028 -0.30228 0.11035 -0.15799 0.14411 23 1PY -0.00068 0.03959 0.00117 -0.11488 -0.00020 24 1PZ -0.04193 -0.19498 -0.24093 -0.04240 -0.35214 25 10 H 1S -0.03454 0.02820 -0.21530 -0.01062 -0.30972 26 11 H 1S 0.02790 0.11218 0.20493 -0.03892 0.30814 27 12 C 1S 0.02214 0.00922 0.00013 0.00241 -0.00018 28 1PX -0.00009 -0.30224 -0.11044 -0.15819 -0.14400 29 1PY -0.00036 -0.04009 0.00106 0.11462 -0.00037 30 1PZ 0.04192 -0.19489 0.24083 -0.04246 0.35221 31 13 H 1S 0.03433 0.02827 0.21527 -0.01061 0.30972 32 14 H 1S -0.02800 0.11210 -0.20489 -0.03887 -0.30817 33 15 H 1S 0.19282 0.09760 0.23015 -0.18345 -0.19722 34 16 H 1S -0.19265 0.09773 -0.23013 -0.18339 0.19717 16 17 18 19 20 O O V V V Eigenvalues -- -0.32500 -0.32394 0.02315 0.03378 0.10686 1 1 C 1S 0.00634 0.00395 0.00908 -0.01856 -0.06637 2 1PX 0.35014 0.19306 -0.21313 -0.35801 -0.29218 3 1PY -0.02635 -0.04134 0.03384 0.00777 -0.02469 4 1PZ 0.29869 0.24949 -0.19083 -0.29730 -0.28570 5 2 C 1S -0.03687 -0.05449 -0.08906 0.00679 -0.04339 6 1PX 0.01120 0.46707 0.48335 0.02866 0.35855 7 1PY -0.02624 -0.16083 -0.15292 0.00212 -0.12557 8 1PZ -0.04484 0.25150 0.27137 -0.01015 0.15406 9 3 C 1S -0.03628 0.05489 -0.08907 -0.00683 0.04338 10 1PX 0.00616 -0.46692 0.48316 -0.02841 -0.35835 11 1PY 0.02450 -0.16184 0.15366 0.00216 -0.12613 12 1PZ -0.04750 -0.25099 0.27135 0.01032 -0.15400 13 4 C 1S 0.00631 -0.00402 0.00905 0.01857 0.06636 14 1PX 0.34804 -0.19673 -0.21328 0.35787 0.29218 15 1PY 0.02635 -0.04183 -0.03410 0.00822 -0.02432 16 1PZ 0.29603 -0.25269 -0.19101 0.29720 0.28570 17 5 H 1S -0.00350 -0.06707 -0.04740 0.01022 0.00235 18 6 H 1S -0.00278 0.06713 -0.04740 -0.01024 -0.00230 19 7 H 1S 0.00866 -0.05622 0.01643 -0.00349 0.04577 20 8 H 1S 0.00927 0.05607 0.01646 0.00350 -0.04570 21 9 C 1S 0.06610 -0.01842 0.03257 0.09668 -0.07855 22 1PX 0.47289 0.22972 0.23609 0.46146 -0.35318 23 1PY 0.10839 -0.01561 0.03445 0.06735 -0.04629 24 1PZ 0.18208 0.10865 0.09779 0.18776 -0.14466 25 10 H 1S 0.00087 -0.06702 0.06461 -0.07375 0.01100 26 11 H 1S 0.01781 -0.09132 0.05600 -0.05787 0.01804 27 12 C 1S 0.06631 0.01771 0.03265 -0.09667 0.07852 28 1PX 0.47056 -0.23472 0.23638 -0.46144 0.35323 29 1PY -0.10781 -0.01492 -0.03408 0.06660 -0.04572 30 1PZ 0.18095 -0.11063 0.09789 -0.18774 0.14470 31 13 H 1S 0.00160 0.06703 0.06456 0.07379 -0.01101 32 14 H 1S 0.01879 0.09118 0.05600 0.05789 -0.01797 33 15 H 1S -0.11320 0.00113 0.02855 0.10592 0.03947 34 16 H 1S -0.11318 0.00009 0.02865 -0.10589 -0.03952 21 22 23 24 25 V V V V V Eigenvalues -- 0.15320 0.15512 0.16103 0.16360 0.16855 1 1 C 1S -0.13909 0.01698 0.01990 0.35076 -0.03584 2 1PX -0.19591 0.01662 -0.11519 0.01254 0.00395 3 1PY 0.10137 -0.01082 0.31454 0.03193 0.02688 4 1PZ 0.18985 -0.02515 0.04700 -0.05525 0.02546 5 2 C 1S 0.01811 -0.00172 -0.02389 -0.32146 0.04029 6 1PX -0.05752 0.01046 0.05564 -0.03720 -0.01426 7 1PY 0.16261 -0.01028 0.33195 0.05099 0.01924 8 1PZ 0.27157 -0.02132 0.19424 -0.01977 0.00553 9 3 C 1S 0.01834 -0.00171 0.02357 0.32127 -0.03996 10 1PX -0.05719 0.01048 -0.05622 0.03723 0.01420 11 1PY -0.16256 0.01021 0.33196 0.05088 0.01942 12 1PZ 0.27152 -0.02123 -0.19439 0.01954 -0.00539 13 4 C 1S -0.13939 0.01697 -0.01972 -0.35067 0.03578 14 1PX -0.19572 0.01655 0.11466 -0.01239 -0.00398 15 1PY -0.10156 0.01077 0.31488 0.03202 0.02679 16 1PZ 0.18977 -0.02515 -0.04683 0.05509 -0.02549 17 5 H 1S 0.40781 -0.04802 0.22056 -0.31830 0.05288 18 6 H 1S 0.40795 -0.04794 -0.22064 0.31797 -0.05283 19 7 H 1S 0.16602 -0.01042 -0.35229 -0.29185 0.02453 20 8 H 1S 0.16627 -0.01050 0.35239 0.29214 -0.02491 21 9 C 1S 0.00506 0.01787 -0.04380 0.03208 0.40150 22 1PX -0.02203 -0.17652 -0.00253 -0.07405 -0.16221 23 1PY 0.00853 0.01779 0.02365 0.02308 0.09057 24 1PZ 0.03913 0.42177 -0.00609 -0.02341 -0.03752 25 10 H 1S -0.04044 -0.39677 0.02223 -0.04695 -0.39651 26 11 H 1S 0.03145 0.35778 0.01749 -0.04364 -0.36676 27 12 C 1S 0.00511 0.01783 0.04381 -0.03212 -0.40147 28 1PX -0.02204 -0.17651 0.00246 0.07404 0.16205 29 1PY -0.00854 -0.01798 0.02363 0.02322 0.09080 30 1PZ 0.03911 0.42172 0.00620 0.02335 0.03749 31 13 H 1S -0.04047 -0.39671 -0.02236 0.04704 0.39650 32 14 H 1S 0.03141 0.35779 -0.01741 0.04364 0.36671 33 15 H 1S -0.30567 0.02317 -0.23938 0.25890 -0.05397 34 16 H 1S -0.30571 0.02305 0.23968 -0.25863 0.05368 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20523 1 1 C 1S 0.05317 0.00644 -0.04500 -0.29273 -0.02484 2 1PX -0.09239 -0.06586 0.21907 0.02318 -0.00574 3 1PY -0.08176 0.00749 0.00092 -0.00316 -0.05533 4 1PZ 0.12219 0.10891 -0.24243 0.11356 0.00206 5 2 C 1S -0.39884 0.00751 0.11670 -0.13279 -0.00927 6 1PX -0.00638 -0.09178 0.08635 0.17080 -0.00577 7 1PY 0.13818 -0.16846 0.39679 0.10545 0.00961 8 1PZ -0.10833 -0.02870 0.03557 -0.34381 0.00220 9 3 C 1S -0.39907 0.00755 0.11680 0.13276 0.00981 10 1PX -0.00618 -0.09202 0.08671 -0.17093 0.00687 11 1PY -0.13840 0.16836 -0.39651 0.10579 0.00929 12 1PZ -0.10814 -0.02868 0.03602 0.34362 -0.00364 13 4 C 1S 0.05348 0.00641 -0.04451 0.29260 0.02349 14 1PX -0.09262 -0.06590 0.21920 -0.02345 0.00621 15 1PY 0.08140 -0.00760 -0.00044 -0.00337 -0.05657 16 1PZ 0.12215 0.10894 -0.24278 -0.11326 -0.00222 17 5 H 1S 0.04696 0.08904 -0.20451 0.25513 -0.00178 18 6 H 1S 0.04683 0.08911 -0.20518 -0.25467 0.00285 19 7 H 1S 0.40707 -0.15227 0.23932 -0.14989 -0.01289 20 8 H 1S 0.40673 -0.15223 0.23948 0.14953 0.01275 21 9 C 1S -0.03897 -0.30650 -0.13544 -0.02128 -0.05783 22 1PX 0.02697 0.05671 0.01008 -0.03370 0.17710 23 1PY -0.02777 -0.28607 -0.12063 0.04268 0.18172 24 1PZ 0.01195 0.05035 0.00740 0.00570 -0.47574 25 10 H 1S 0.03784 0.31760 0.14529 -0.01843 0.27865 26 11 H 1S 0.04573 0.36254 0.14841 0.00987 -0.35226 27 12 C 1S -0.03930 -0.30646 -0.13545 0.02150 0.05782 28 1PX 0.02701 0.05626 0.00992 0.03362 -0.17744 29 1PY 0.02794 0.28621 0.12070 0.04253 0.18152 30 1PZ 0.01197 0.05029 0.00733 -0.00574 0.47576 31 13 H 1S 0.03816 0.31759 0.14536 0.01822 -0.27867 32 14 H 1S 0.04605 0.36252 0.14840 -0.01013 0.35230 33 15 H 1S 0.32011 0.03272 -0.18934 0.36557 -0.00108 34 16 H 1S 0.32013 0.03264 -0.18966 -0.36532 0.00179 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20737 0.21908 0.22257 1 1 C 1S 0.31632 -0.00473 0.15574 0.16583 2 1PX -0.08707 0.03350 0.15315 -0.32094 3 1PY -0.29398 -0.03810 0.54875 0.13344 4 1PZ 0.03271 -0.02534 -0.11586 0.35418 5 2 C 1S -0.11875 0.03004 0.16005 -0.16432 6 1PX -0.26500 -0.00958 0.14606 -0.15110 7 1PY -0.07006 -0.00747 -0.10756 -0.30705 8 1PZ 0.34336 0.01763 -0.19860 0.07471 9 3 C 1S -0.11860 -0.03000 -0.16010 0.16423 10 1PX -0.26512 0.00954 -0.14601 0.15148 11 1PY 0.06981 -0.00747 -0.10773 -0.30667 12 1PZ 0.34351 -0.01759 0.19872 -0.07469 13 4 C 1S 0.31663 0.00477 -0.15566 -0.16576 14 1PX -0.08749 -0.03343 -0.15396 0.32070 15 1PY 0.29336 -0.03811 0.54861 0.13396 16 1PZ 0.03267 0.02532 0.11593 -0.35408 17 5 H 1S -0.25465 -0.03705 -0.02612 0.23031 18 6 H 1S -0.25471 0.03700 0.02607 -0.23031 19 7 H 1S 0.03395 0.01769 0.17009 0.10974 20 8 H 1S 0.03405 -0.01771 -0.17006 -0.10982 21 9 C 1S 0.00153 -0.27406 -0.01642 -0.03006 22 1PX 0.00679 -0.08259 0.02418 -0.02258 23 1PY -0.00116 0.60945 0.02917 0.04412 24 1PZ -0.00710 0.12716 -0.03574 -0.00861 25 10 H 1S 0.00107 -0.14734 0.02190 0.00380 26 11 H 1S -0.00345 0.03422 -0.02347 -0.00038 27 12 C 1S 0.00173 0.27408 0.01643 0.03008 28 1PX 0.00605 0.08165 -0.02422 0.02252 29 1PY 0.00185 0.60954 0.02914 0.04414 30 1PZ -0.00510 -0.12729 0.03573 0.00860 31 13 H 1S -0.00011 0.14733 -0.02191 -0.00382 32 14 H 1S -0.00198 -0.03426 0.02346 0.00035 33 15 H 1S -0.17772 -0.03625 0.07792 0.09029 34 16 H 1S -0.17794 0.03620 -0.07798 -0.09017 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21556 2 1PX 0.05062 0.98468 3 1PY -0.03351 -0.02900 0.94098 4 1PZ -0.02506 0.03419 0.00665 1.02390 5 2 C 1S 0.28522 -0.34405 -0.23328 0.24834 1.25238 6 1PX 0.32791 0.18073 -0.31132 0.60252 -0.03855 7 1PY 0.24918 -0.34908 -0.05784 0.15044 -0.03134 8 1PZ -0.26811 0.49472 0.19462 0.06819 0.03111 9 3 C 1S -0.01569 -0.00672 -0.03248 -0.00987 -0.03319 10 1PX -0.02356 -0.00865 -0.04136 -0.02724 0.04148 11 1PY 0.01776 0.01870 0.02123 -0.00832 0.02794 12 1PZ 0.00640 -0.00842 0.02661 -0.01405 0.02006 13 4 C 1S 0.28523 0.01775 0.47866 0.02575 -0.01569 14 1PX 0.01841 0.40493 0.00759 0.25129 -0.00677 15 1PY -0.47864 -0.00616 -0.64089 -0.01669 0.03247 16 1PZ 0.02570 0.25128 0.01695 0.33679 -0.00988 17 5 H 1S 0.55217 0.42037 -0.37903 -0.56892 -0.04430 18 6 H 1S -0.04659 -0.00635 -0.06783 -0.00903 0.04428 19 7 H 1S 0.05384 0.00278 0.07764 0.01059 0.01417 20 8 H 1S -0.04425 0.05448 0.02896 -0.02986 0.53780 21 9 C 1S -0.00651 0.04099 -0.00631 0.03041 -0.00566 22 1PX -0.01250 0.22090 -0.02478 0.17232 -0.02527 23 1PY -0.00057 0.03127 -0.00591 0.02676 0.00291 24 1PZ -0.00533 0.08792 -0.01253 0.06765 -0.01094 25 10 H 1S 0.00126 -0.01706 0.00349 -0.01469 0.01150 26 11 H 1S 0.00151 -0.00784 0.00015 -0.00665 0.01174 27 12 C 1S -0.00313 0.01367 -0.00061 0.01342 0.02783 28 1PX -0.00991 -0.00666 0.00876 -0.02190 0.14958 29 1PY 0.00354 -0.02319 0.00332 -0.01627 -0.02848 30 1PZ 0.00013 0.00728 -0.00317 -0.00005 0.05707 31 13 H 1S 0.00994 0.03730 -0.00998 0.03884 -0.00483 32 14 H 1S 0.00056 0.03797 -0.00461 0.02555 0.00009 33 15 H 1S -0.03278 0.06436 0.03533 -0.02878 0.53840 34 16 H 1S -0.01799 -0.04987 -0.01904 -0.04628 0.00815 6 7 8 9 10 6 1PX 0.93858 7 1PY -0.00816 0.98839 8 1PZ 0.00412 0.02186 0.98980 9 3 C 1S 0.04153 -0.02788 0.02007 1.25238 10 1PX -0.23122 0.07211 -0.12698 -0.03860 0.93854 11 1PY -0.07250 0.02737 -0.04699 0.03125 0.00810 12 1PZ -0.12705 0.04679 -0.10816 0.03111 0.00415 13 4 C 1S -0.02353 -0.01779 0.00639 0.28521 0.32827 14 1PX -0.00868 -0.01874 -0.00839 -0.34440 0.17976 15 1PY 0.04131 0.02125 -0.02663 0.23278 0.31160 16 1PZ -0.02725 0.00829 -0.01406 0.24835 0.60275 17 5 H 1S -0.04860 -0.03845 0.03948 0.04428 0.07067 18 6 H 1S 0.07062 0.03000 -0.02541 -0.04431 -0.04866 19 7 H 1S -0.02224 0.01217 -0.00201 0.53775 -0.06411 20 8 H 1S -0.06303 -0.80857 -0.11940 0.01416 -0.02221 21 9 C 1S 0.00272 -0.00638 -0.00385 0.02783 -0.13033 22 1PX 0.00059 -0.00102 -0.01000 0.14955 -0.42989 23 1PY -0.03034 0.01152 -0.01723 0.02870 -0.10074 24 1PZ -0.00083 0.00025 -0.00766 0.05707 -0.18715 25 10 H 1S -0.04404 0.01789 -0.02623 -0.00483 -0.00557 26 11 H 1S -0.04364 0.01715 -0.02303 0.00008 0.00780 27 12 C 1S -0.13041 0.05425 -0.07051 -0.00566 0.00270 28 1PX -0.43026 0.16171 -0.22961 -0.02526 0.00052 29 1PY 0.10010 -0.01814 0.05309 -0.00295 0.03032 30 1PZ -0.18725 0.06533 -0.08688 -0.01093 -0.00084 31 13 H 1S -0.00555 -0.00580 -0.00226 0.01150 -0.04401 32 14 H 1S 0.00779 -0.00601 0.00249 0.01174 -0.04362 33 15 H 1S -0.22573 0.29518 0.72220 0.00817 -0.00373 34 16 H 1S -0.00376 0.01787 -0.00549 0.53844 -0.22535 11 12 13 14 15 11 1PY 0.98842 12 1PZ -0.02185 0.98978 13 4 C 1S -0.24874 -0.26805 1.21557 14 1PX 0.34948 0.49495 0.05059 0.98460 15 1PY -0.05693 -0.19390 0.03359 0.02906 0.94106 16 1PZ -0.14960 0.06822 -0.02504 0.03422 -0.00661 17 5 H 1S -0.02991 -0.02541 -0.04659 -0.00645 0.06782 18 6 H 1S 0.03838 0.03947 0.55218 0.41983 0.37967 19 7 H 1S 0.80850 -0.11956 -0.04424 0.05451 -0.02886 20 8 H 1S -0.01219 -0.00201 0.05384 0.00288 -0.07764 21 9 C 1S -0.05443 -0.07051 -0.00313 0.01367 0.00063 22 1PX -0.16229 -0.22954 -0.00990 -0.00666 -0.00878 23 1PY -0.01853 -0.05346 -0.00355 0.02317 0.00333 24 1PZ -0.06560 -0.08687 0.00012 0.00729 0.00318 25 10 H 1S 0.00579 -0.00226 0.00994 0.03729 0.01003 26 11 H 1S 0.00602 0.00252 0.00056 0.03795 0.00466 27 12 C 1S 0.00637 -0.00385 -0.00651 0.04099 0.00636 28 1PX 0.00098 -0.01001 -0.01249 0.22093 0.02507 29 1PY 0.01156 0.01721 0.00055 -0.03090 -0.00591 30 1PZ -0.00027 -0.00765 -0.00532 0.08792 0.01264 31 13 H 1S -0.01795 -0.02623 0.00126 -0.01706 -0.00351 32 14 H 1S -0.01722 -0.02303 0.00151 -0.00784 -0.00016 33 15 H 1S -0.01790 -0.00546 -0.01801 -0.04990 0.01899 34 16 H 1S -0.29531 0.72223 -0.03279 0.06443 -0.03525 16 17 18 19 20 16 1PZ 1.02391 17 5 H 1S -0.00902 0.87855 18 6 H 1S -0.56887 -0.03004 0.87854 19 7 H 1S -0.02985 -0.02782 -0.03342 0.89764 20 8 H 1S 0.01058 -0.03341 -0.02783 0.00157 0.89760 21 9 C 1S 0.01342 0.00330 0.00524 -0.00923 0.01099 22 1PX -0.02192 0.00508 0.03133 -0.02148 -0.00675 23 1PY 0.01623 0.00040 0.00241 -0.00358 -0.01679 24 1PZ -0.00004 0.00269 0.01263 -0.00744 -0.00239 25 10 H 1S 0.03884 0.00344 -0.00206 0.00412 -0.00575 26 11 H 1S 0.02554 0.00368 0.00537 0.00108 -0.00633 27 12 C 1S 0.03043 0.00524 0.00330 0.01099 -0.00924 28 1PX 0.17239 0.03133 0.00508 -0.00678 -0.02150 29 1PY -0.02648 -0.00236 -0.00039 0.01677 0.00356 30 1PZ 0.06767 0.01262 0.00269 -0.00240 -0.00745 31 13 H 1S -0.01470 -0.00206 0.00344 -0.00574 0.00412 32 14 H 1S -0.00665 0.00538 0.00368 -0.00633 0.00108 33 15 H 1S -0.04628 0.09741 0.00306 -0.00017 -0.09307 34 16 H 1S -0.02880 0.00305 0.09741 -0.09306 -0.00017 21 22 23 24 25 21 9 C 1S 1.25009 22 1PX -0.00598 0.99727 23 1PY 0.05490 0.00461 0.95244 24 1PZ -0.00272 -0.00187 -0.00143 1.01235 25 10 H 1S 0.53835 -0.39817 0.39141 0.59383 0.89537 26 11 H 1S 0.53977 0.12772 0.39260 -0.70313 -0.09452 27 12 C 1S 0.28905 0.06740 -0.48128 0.02668 -0.04360 28 1PX 0.06667 0.63669 0.04996 0.19783 -0.02847 29 1PY 0.48139 -0.04797 -0.65245 -0.01875 -0.06716 30 1PZ 0.02660 0.19782 0.01919 0.22070 -0.01353 31 13 H 1S -0.04359 -0.02857 0.06712 -0.01353 -0.04193 32 14 H 1S -0.04121 -0.01833 0.06475 -0.00691 0.09912 33 15 H 1S -0.01030 -0.06444 -0.00777 -0.02393 0.00657 34 16 H 1S -0.00020 -0.00303 -0.00689 0.00092 -0.00641 26 27 28 29 30 26 11 H 1S 0.89200 27 12 C 1S -0.04121 1.25008 28 1PX -0.01824 -0.00591 0.99727 29 1PY -0.06478 -0.05491 -0.00452 0.95242 30 1PZ -0.00690 -0.00271 -0.00185 0.00145 1.01236 31 13 H 1S 0.09912 0.53835 -0.39758 -0.39191 0.59388 32 14 H 1S -0.04280 0.53976 0.12832 -0.39251 -0.70307 33 15 H 1S 0.00187 -0.00019 -0.00300 0.00688 0.00094 34 16 H 1S 0.00150 -0.01030 -0.06444 0.00766 -0.02392 31 32 33 34 31 13 H 1S 0.89537 32 14 H 1S -0.09452 0.89200 33 15 H 1S -0.00642 0.00149 0.89008 34 16 H 1S 0.00656 0.00187 0.04642 0.89006 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21556 2 1PX 0.00000 0.98468 3 1PY 0.00000 0.00000 0.94098 4 1PZ 0.00000 0.00000 0.00000 1.02390 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.25238 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 0.93858 7 1PY 0.00000 0.98839 8 1PZ 0.00000 0.00000 0.98980 9 3 C 1S 0.00000 0.00000 0.00000 1.25238 10 1PX 0.00000 0.00000 0.00000 0.00000 0.93854 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 0.98842 12 1PZ 0.00000 0.98978 13 4 C 1S 0.00000 0.00000 1.21557 14 1PX 0.00000 0.00000 0.00000 0.98460 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94106 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1.02391 17 5 H 1S 0.00000 0.87855 18 6 H 1S 0.00000 0.00000 0.87854 19 7 H 1S 0.00000 0.00000 0.00000 0.89764 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.89760 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 9 C 1S 1.25009 22 1PX 0.00000 0.99727 23 1PY 0.00000 0.00000 0.95244 24 1PZ 0.00000 0.00000 0.00000 1.01235 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.89537 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 11 H 1S 0.89200 27 12 C 1S 0.00000 1.25008 28 1PX 0.00000 0.00000 0.99727 29 1PY 0.00000 0.00000 0.00000 0.95242 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01236 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 0.89537 32 14 H 1S 0.00000 0.89200 33 15 H 1S 0.00000 0.00000 0.89008 34 16 H 1S 0.00000 0.00000 0.00000 0.89006 Gross orbital populations: 1 1 1 C 1S 1.21556 2 1PX 0.98468 3 1PY 0.94098 4 1PZ 1.02390 5 2 C 1S 1.25238 6 1PX 0.93858 7 1PY 0.98839 8 1PZ 0.98980 9 3 C 1S 1.25238 10 1PX 0.93854 11 1PY 0.98842 12 1PZ 0.98978 13 4 C 1S 1.21557 14 1PX 0.98460 15 1PY 0.94106 16 1PZ 1.02391 17 5 H 1S 0.87855 18 6 H 1S 0.87854 19 7 H 1S 0.89764 20 8 H 1S 0.89760 21 9 C 1S 1.25009 22 1PX 0.99727 23 1PY 0.95244 24 1PZ 1.01235 25 10 H 1S 0.89537 26 11 H 1S 0.89200 27 12 C 1S 1.25008 28 1PX 0.99727 29 1PY 0.95242 30 1PZ 1.01236 31 13 H 1S 0.89537 32 14 H 1S 0.89200 33 15 H 1S 0.89008 34 16 H 1S 0.89006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165133 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878543 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897596 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895369 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212139 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895366 0.000000 0.000000 0.000000 14 H 0.000000 0.891998 0.000000 0.000000 15 H 0.000000 0.000000 0.890078 0.000000 16 H 0.000000 0.000000 0.000000 0.890062 Mulliken charges: 1 1 C -0.165115 2 C -0.169146 3 C -0.169126 4 C -0.165133 5 H 0.121451 6 H 0.121457 7 H 0.102364 8 H 0.102404 9 C -0.212144 10 H 0.104631 11 H 0.108000 12 C -0.212139 13 H 0.104634 14 H 0.108002 15 H 0.109922 16 H 0.109938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043663 2 C 0.043180 3 C 0.043176 4 C -0.043676 9 C 0.000487 12 C 0.000496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0004 Z= 0.1267 Tot= 0.5604 N-N= 1.421999561699D+02 E-N=-2.403673635110D+02 KE=-2.140094013933D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364772 -1.261685 2 O -1.170814 -1.078563 3 O -1.105532 -1.020861 4 O -0.891408 -0.835281 5 O -0.809261 -0.780114 6 O -0.684085 -0.665221 7 O -0.618387 -0.591946 8 O -0.584000 -0.562622 9 O -0.531279 -0.480868 10 O -0.510407 -0.470233 11 O -0.497315 -0.486407 12 O -0.468915 -0.442230 13 O -0.455671 -0.463422 14 O -0.438609 -0.435609 15 O -0.424758 -0.446483 16 O -0.324997 -0.336096 17 O -0.323940 -0.342831 18 V 0.023147 -0.237150 19 V 0.033785 -0.234098 20 V 0.106864 -0.192968 21 V 0.153205 -0.254724 22 V 0.155119 -0.251534 23 V 0.161031 -0.223805 24 V 0.163600 -0.269483 25 V 0.168554 -0.269040 26 V 0.169789 -0.255416 27 V 0.187869 -0.231488 28 V 0.189464 -0.193642 29 V 0.191498 -0.216980 30 V 0.205230 -0.191892 31 V 0.205468 -0.160588 32 V 0.207367 -0.129402 33 V 0.219083 -0.117709 34 V 0.222571 -0.139082 Total kinetic energy from orbitals=-2.140094013933D+01 1|1| IMPERIAL COLLEGE-CHWS-287|FTS|RAM1|ZDO|C6H10|NIK13|11-Mar-2016|0| |# opt=(calcfc,ts,noeigen) freq am1 geom=connectivity integral=grid=ul trafine pop=full gfprint||nik13 Transition States Bii bdene-eene Opt+F req TSBerny FC semiAM1 NoEigen logMOs||0,1|C,0.1864837607,0.5161143382 ,-0.0377956769|C,1.5677584703,0.5096563543,0.0004535198|C,0.1155571309 ,2.9362029284,-0.0593944036|C,-0.5309940783,1.7149594756,-0.0674185247 |H,-0.3676225138,-0.422199536,0.1252674344|H,-1.6230874566,1.675568076 4,0.0734232074|H,-0.457982873,3.8603095502,0.0974343558|H,2.1074865113 ,-0.4258752154,0.2029709409|C,1.1565279226,2.7620799169,1.7784466899|H ,1.6773125233,3.7100425797,1.5769522463|H,0.2152342631,2.8534954728,2. 3395281983|C,1.8665669691,1.5757599719,1.8075452655|H,2.9522071162,1.5 799930084,1.6292228366|H,1.4899242509,0.7236577055,2.3917141557|H,2.15 69173425,1.277255514,-0.524317459|H,1.0815821506,3.0743621691,-0.56868 67362||Version=EM64W-G09RevD.01|State=1-A|HF=0.1116547|RMSD=4.655e-009 |RMSF=1.424e-005|Dipole=0.1616501,0.0994993,0.1121224|PG=C01 [X(C6H10) ]||@ AN OPTIMIST IS A GUY THAT HAS NEVER HAD MUCH EXPERIENCE (CERTAIN MAXIMS OF ARCHY -- DON MARQUIS) Job cpu time: 0 days 0 hours 1 minutes 32.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 00:02:30 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/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=700000,70=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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.chk" ---------------------------------------------------------------------- nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoE igen logMOs ---------------------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.1864837607,0.5161143382,-0.0377956769 C,0,1.5677584703,0.5096563543,0.0004535198 C,0,0.1155571309,2.9362029284,-0.0593944036 C,0,-0.5309940783,1.7149594756,-0.0674185247 H,0,-0.3676225138,-0.422199536,0.1252674344 H,0,-1.6230874566,1.6755680764,0.0734232074 H,0,-0.457982873,3.8603095502,0.0974343558 H,0,2.1074865113,-0.4258752154,0.2029709409 C,0,1.1565279226,2.7620799169,1.7784466899 H,0,1.6773125233,3.7100425797,1.5769522463 H,0,0.2152342631,2.8534954728,2.3395281983 C,0,1.8665669691,1.5757599719,1.8075452655 H,0,2.9522071162,1.5799930084,1.6292228366 H,0,1.4899242509,0.7236577055,2.3917141557 H,0,2.1569173425,1.277255514,-0.524317459 H,0,1.0815821506,3.0743621691,-0.5686867362 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,8) 1.0989 calculate D2E/DX2 analytically ! ! R5 R(2,12) 2.1193 calculate D2E/DX2 analytically ! ! R6 R(2,15) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3819 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0989 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.1193 calculate D2E/DX2 analytically ! ! R10 R(3,16) 1.1008 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1018 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.3829 calculate D2E/DX2 analytically ! ! R15 R(12,13) 1.1002 calculate D2E/DX2 analytically ! ! R16 R(12,14) 1.0996 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 121.1855 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.6444 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 118.392 calculate D2E/DX2 analytically ! ! A4 A(1,2,8) 120.0032 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 99.334 calculate D2E/DX2 analytically ! ! A6 A(1,2,15) 121.2355 calculate D2E/DX2 analytically ! ! A7 A(8,2,12) 101.6464 calculate D2E/DX2 analytically ! ! A8 A(8,2,15) 114.7492 calculate D2E/DX2 analytically ! ! A9 A(12,2,15) 88.8683 calculate D2E/DX2 analytically ! ! A10 A(4,3,7) 119.9893 calculate D2E/DX2 analytically ! ! A11 A(4,3,9) 99.337 calculate D2E/DX2 analytically ! ! A12 A(4,3,16) 121.2554 calculate D2E/DX2 analytically ! ! A13 A(7,3,9) 101.636 calculate D2E/DX2 analytically ! ! A14 A(7,3,16) 114.7419 calculate D2E/DX2 analytically ! ! A15 A(9,3,16) 88.8812 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 121.1863 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 118.3916 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 119.6433 calculate D2E/DX2 analytically ! ! A19 A(3,9,10) 90.1657 calculate D2E/DX2 analytically ! ! A20 A(3,9,11) 90.8704 calculate D2E/DX2 analytically ! ! A21 A(3,9,12) 109.9331 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2779 calculate D2E/DX2 analytically ! ! A23 A(10,9,12) 119.9977 calculate D2E/DX2 analytically ! ! A24 A(11,9,12) 120.0062 calculate D2E/DX2 analytically ! ! A25 A(2,12,9) 109.9504 calculate D2E/DX2 analytically ! ! A26 A(2,12,13) 90.1638 calculate D2E/DX2 analytically ! ! A27 A(2,12,14) 90.8525 calculate D2E/DX2 analytically ! ! A28 A(9,12,13) 119.9964 calculate D2E/DX2 analytically ! ! A29 A(9,12,14) 120.0045 calculate D2E/DX2 analytically ! ! A30 A(13,12,14) 115.2819 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,8) 169.104 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 59.7657 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,15) -34.6087 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,8) -0.6305 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) -109.9688 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,15) 155.6568 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -169.8601 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 169.8542 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0006 calculate D2E/DX2 analytically ! ! D11 D(1,2,12,9) -51.8331 calculate D2E/DX2 analytically ! ! D12 D(1,2,12,13) -174.0349 calculate D2E/DX2 analytically ! ! D13 D(1,2,12,14) 70.6774 calculate D2E/DX2 analytically ! ! D14 D(8,2,12,9) -175.2885 calculate D2E/DX2 analytically ! ! D15 D(8,2,12,13) 62.5096 calculate D2E/DX2 analytically ! ! D16 D(8,2,12,14) -52.778 calculate D2E/DX2 analytically ! ! D17 D(15,2,12,9) 69.6583 calculate D2E/DX2 analytically ! ! D18 D(15,2,12,13) -52.5435 calculate D2E/DX2 analytically ! ! D19 D(15,2,12,14) -167.8312 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,1) -169.0887 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,6) 0.641 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,1) -59.7663 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,6) 109.9634 calculate D2E/DX2 analytically ! ! D24 D(16,3,4,1) 34.6295 calculate D2E/DX2 analytically ! ! D25 D(16,3,4,6) -155.6407 calculate D2E/DX2 analytically ! ! D26 D(4,3,9,10) 174.0435 calculate D2E/DX2 analytically ! ! D27 D(4,3,9,11) -70.6726 calculate D2E/DX2 analytically ! ! D28 D(4,3,9,12) 51.8434 calculate D2E/DX2 analytically ! ! D29 D(7,3,9,10) -62.5184 calculate D2E/DX2 analytically ! ! D30 D(7,3,9,11) 52.7655 calculate D2E/DX2 analytically ! ! D31 D(7,3,9,12) 175.2815 calculate D2E/DX2 analytically ! ! D32 D(16,3,9,10) 52.5293 calculate D2E/DX2 analytically ! ! D33 D(16,3,9,11) 167.8132 calculate D2E/DX2 analytically ! ! D34 D(16,3,9,12) -69.6708 calculate D2E/DX2 analytically ! ! D35 D(3,9,12,2) -0.007 calculate D2E/DX2 analytically ! ! D36 D(3,9,12,13) 102.2944 calculate D2E/DX2 analytically ! ! D37 D(3,9,12,14) -103.1798 calculate D2E/DX2 analytically ! ! D38 D(10,9,12,2) -102.2999 calculate D2E/DX2 analytically ! ! D39 D(10,9,12,13) 0.0015 calculate D2E/DX2 analytically ! ! D40 D(10,9,12,14) 154.5273 calculate D2E/DX2 analytically ! ! D41 D(11,9,12,2) 103.1775 calculate D2E/DX2 analytically ! ! D42 D(11,9,12,13) -154.5211 calculate D2E/DX2 analytically ! ! D43 D(11,9,12,14) 0.0047 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 0.186484 0.516114 -0.037796 2 6 0 1.567758 0.509656 0.000454 3 6 0 0.115557 2.936203 -0.059394 4 6 0 -0.530994 1.714959 -0.067419 5 1 0 -0.367623 -0.422200 0.125267 6 1 0 -1.623087 1.675568 0.073423 7 1 0 -0.457983 3.860310 0.097434 8 1 0 2.107487 -0.425875 0.202971 9 6 0 1.156528 2.762080 1.778447 10 1 0 1.677313 3.710043 1.576952 11 1 0 0.215234 2.853495 2.339528 12 6 0 1.866567 1.575760 1.807545 13 1 0 2.952207 1.579993 1.629223 14 1 0 1.489924 0.723658 2.391714 15 1 0 2.156917 1.277256 -0.524317 16 1 0 1.081582 3.074362 -0.568687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381819 0.000000 3 C 2.421224 2.828533 0.000000 4 C 1.397455 2.421182 1.381857 0.000000 5 H 1.101842 2.151658 3.398004 2.152038 0.000000 6 H 2.152034 3.397966 2.151680 1.101842 2.445303 7 H 3.408411 3.916620 1.098871 2.152913 4.283553 8 H 2.153036 1.098881 3.916655 3.408499 2.476331 9 C 3.046979 2.898928 2.119339 2.711348 3.898163 10 H 3.877004 3.569289 2.390719 3.400137 4.833691 11 H 3.334043 3.576894 2.402417 2.765233 3.996605 12 C 2.711238 2.119303 2.898673 3.046829 3.437078 13 H 3.400002 2.390650 3.568938 3.876790 4.158356 14 H 2.764878 2.402079 3.576615 3.333785 3.146466 15 H 2.167636 1.100773 2.671219 2.761378 3.111818 16 H 2.761825 2.671704 1.100759 2.167867 3.848079 6 7 8 9 10 6 H 0.000000 7 H 2.476114 0.000000 8 H 4.283693 4.996414 0.000000 9 C 3.437132 2.576540 3.680965 0.000000 10 H 4.158404 2.602122 4.379348 1.100204 0.000000 11 H 3.146772 2.548309 4.347386 1.099638 1.858189 12 C 3.898055 3.680649 2.576673 1.382880 2.155030 13 H 4.833525 4.378997 2.602163 2.155008 2.482982 14 H 3.996429 4.347027 2.548216 2.154626 3.101201 15 H 3.847646 3.727794 1.852578 2.916883 3.250201 16 H 3.111940 1.852482 3.728216 2.369002 2.315761 11 12 13 14 15 11 H 0.000000 12 C 2.154649 0.000000 13 H 3.101187 1.100196 0.000000 14 H 2.482693 1.099632 1.858218 0.000000 15 H 3.802141 2.368753 2.315572 3.042136 0.000000 16 H 3.042541 2.916931 3.250105 3.802174 2.094733 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.255514 -0.697887 -0.286715 2 6 0 0.384775 -1.414046 0.512256 3 6 0 0.382745 1.414486 0.512334 4 6 0 1.254556 0.699568 -0.286644 5 1 0 1.843739 -1.221371 -1.057436 6 1 0 1.842073 1.223931 -1.057308 7 1 0 0.270600 2.498328 0.370112 8 1 0 0.274099 -2.498085 0.370307 9 6 0 -1.456557 0.690478 -0.252111 10 1 0 -2.001549 1.240191 0.529713 11 1 0 -1.301785 1.240438 -1.191682 12 6 0 -1.455496 -0.692402 -0.251992 13 1 0 -1.999667 -1.242790 0.529917 14 1 0 -1.299801 -1.242255 -1.191466 15 1 0 0.090321 -1.047153 1.507438 16 1 0 0.088745 1.047580 1.507631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3763612 3.8583687 2.4541681 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.372577764760 -1.318814947007 -0.541812505987 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.727120184579 -2.672159324276 0.968024301240 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 0.723283545124 2.672991973945 0.968171600525 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.370767420181 1.321992439054 -0.541678387441 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 3.484162534446 -2.308057498563 -1.998264409975 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 3.481013151615 2.312895269534 -1.998022712678 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 0.511359701620 4.721155724453 0.699409485068 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 0.517972418552 -4.720695703466 0.699778261622 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C9 Shell 9 SP 6 bf 21 - 24 -2.752494108115 1.304813495855 -0.476421190661 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H10 Shell 10 S 6 bf 25 - 25 -3.782378894581 2.343621933363 1.001012115769 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 26 - 26 -2.460017378465 2.344087497796 -2.251951902462 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom C12 Shell 12 SP 6 bf 27 - 30 -2.750488906893 -1.308450262733 -0.476195384258 0.8932223782D+01 -0.9737395526D-02 -0.8104943356D-02 0.2572025686D+01 -0.7265876782D-01 -0.1715478915D-01 0.1011642098D+01 -0.1716155198D+00 0.7369785762D-01 0.4623548222D+00 0.1289776243D+00 0.3965149986D+00 0.2300982791D+00 0.7288614510D+00 0.4978084880D+00 0.1181697462D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -3.778823746077 -2.348532677343 1.001398888972 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.456268832276 -2.347521712786 -2.251544823972 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.170681530263 -1.978831907931 2.848645684537 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.167704117086 1.979638825915 2.849008812617 0.3854191010D+01 -0.9737395526D-02 0.1109810784D+01 -0.7265876782D-01 0.4365163674D+00 -0.1716155198D+00 0.1995028162D+00 0.1289776243D+00 0.9928577031D-01 0.7288614510D+00 0.5098940471D-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 142.1999561699 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: "\\icnas1.cc.ic.ac.uk\nik13\My Documents\Gaussian Files\Y3CompLab\nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs.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(RAM1) = 0.111654667704 A.U. after 2 cycles NFock= 1 Conv=0.11D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to 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=3.61D-01 Max=3.94D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=7.61D-04 Max=8.27D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 15 RMS=3.06D-08 Max=2.29D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.94D-09 Max=3.94D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.71 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 -- -1.36477 -1.17081 -1.10553 -0.89141 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 Alpha occ. eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 Alpha occ. eigenvalues -- -0.32500 -0.32394 Alpha virt. eigenvalues -- 0.02315 0.03378 0.10686 0.15320 0.15512 Alpha virt. eigenvalues -- 0.16103 0.16360 0.16855 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20737 Alpha virt. eigenvalues -- 0.21908 0.22257 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.36477 -1.17081 -1.10553 -0.89141 -0.80926 1 1 C 1S 0.45896 -0.28292 -0.30671 -0.28527 -0.17816 2 1PX -0.07610 -0.01309 0.08132 -0.13914 -0.01463 3 1PY 0.06885 -0.05867 0.18690 -0.21661 0.10335 4 1PZ 0.05340 -0.01552 -0.06735 0.15873 -0.01349 5 2 C 1S 0.35490 -0.07834 -0.49871 0.41039 -0.02474 6 1PX 0.04346 -0.10218 -0.05759 -0.04627 -0.15574 7 1PY 0.08993 -0.02735 -0.00602 -0.07463 -0.02200 8 1PZ -0.06102 0.02355 0.06030 0.09372 0.03699 9 3 C 1S 0.35486 -0.07827 0.49875 0.41040 0.02467 10 1PX 0.04358 -0.10222 0.05762 -0.04636 0.15575 11 1PY -0.08985 0.02720 -0.00593 0.07458 -0.02182 12 1PZ -0.06101 0.02354 -0.06031 0.09372 -0.03699 13 4 C 1S 0.45893 -0.28288 0.30679 -0.28527 0.17818 14 1PX -0.07600 -0.01318 -0.08158 -0.13944 0.01449 15 1PY -0.06897 0.05868 0.18677 0.21641 0.10332 16 1PZ 0.05338 -0.01550 0.06735 0.15874 0.01347 17 5 H 1S 0.13023 -0.09536 -0.11822 -0.16013 -0.10119 18 6 H 1S 0.13022 -0.09535 0.11826 -0.16013 0.10120 19 7 H 1S 0.10329 -0.01356 0.19637 0.20636 -0.01481 20 8 H 1S 0.10329 -0.01359 -0.19634 0.20636 0.01476 21 9 C 1S 0.26391 0.54671 0.11351 -0.10608 -0.45350 22 1PX 0.04407 -0.03328 0.03644 0.05954 0.02995 23 1PY -0.05565 -0.14907 0.06623 0.07590 -0.25396 24 1PZ 0.01066 -0.00396 0.01186 0.05239 0.00275 25 10 H 1S 0.08755 0.18740 0.06099 -0.01108 -0.27849 26 11 H 1S 0.09482 0.17774 0.06480 -0.04150 -0.26528 27 12 C 1S 0.26394 0.54669 -0.11356 -0.10600 0.45351 28 1PX 0.04399 -0.03352 -0.03653 0.05966 -0.02956 29 1PY 0.05570 0.14903 0.06617 -0.07585 -0.25399 30 1PZ 0.01064 -0.00398 -0.01186 0.05240 -0.00271 31 13 H 1S 0.08756 0.18739 -0.06101 -0.01104 0.27849 32 14 H 1S 0.09484 0.17773 -0.06483 -0.04145 0.26527 33 15 H 1S 0.13140 -0.00523 -0.15780 0.22104 0.03189 34 16 H 1S 0.13136 -0.00521 0.15782 0.22105 -0.03192 6 7 8 9 10 O O O O O Eigenvalues -- -0.68409 -0.61839 -0.58400 -0.53128 -0.51041 1 1 C 1S 0.31560 -0.00664 0.01776 -0.02417 -0.01784 2 1PX 0.05911 -0.13715 0.22136 0.15983 0.15083 3 1PY -0.16461 0.29717 0.06279 0.30087 -0.04731 4 1PZ -0.10201 0.24487 -0.12935 -0.14890 -0.06602 5 2 C 1S -0.25532 -0.04418 -0.00174 0.00683 0.02780 6 1PX 0.14217 -0.01725 -0.09315 -0.23156 -0.00150 7 1PY 0.11888 0.32584 -0.10595 -0.06219 -0.04906 8 1PZ -0.23373 0.15526 0.18237 0.27606 0.15069 9 3 C 1S 0.25530 -0.04415 -0.00177 0.00682 0.02779 10 1PX -0.14236 -0.01682 -0.09332 -0.23162 -0.00158 11 1PY 0.11869 -0.32580 0.10579 0.06182 0.04870 12 1PZ 0.23373 0.15526 0.18236 0.27614 0.15076 13 4 C 1S -0.31559 -0.00665 0.01777 -0.02414 -0.01778 14 1PX -0.05886 -0.13674 0.22145 0.16027 0.15069 15 1PY -0.16470 -0.29737 -0.06247 -0.30062 0.04752 16 1PZ 0.10194 0.24483 -0.12936 -0.14891 -0.06593 17 5 H 1S 0.25888 -0.26267 0.13509 0.02459 0.10886 18 6 H 1S -0.25885 -0.26267 0.13510 0.02461 0.10881 19 7 H 1S 0.18520 -0.25471 0.06522 0.04904 0.02965 20 8 H 1S -0.18525 -0.25475 0.06528 0.04914 0.02998 21 9 C 1S -0.14452 -0.00973 -0.00275 -0.01546 0.01363 22 1PX 0.03262 0.01302 -0.18910 0.11678 0.11624 23 1PY -0.07663 -0.09265 0.04907 0.19383 -0.54320 24 1PZ 0.04405 0.12877 0.39718 -0.23798 -0.04079 25 10 H 1S -0.07140 0.01971 0.28832 -0.09186 -0.27852 26 11 H 1S -0.11434 -0.11986 -0.24035 0.23084 -0.17363 27 12 C 1S 0.14452 -0.00975 -0.00275 -0.01548 0.01360 28 1PX -0.03250 0.01289 -0.18904 0.11710 0.11540 29 1PY -0.07665 0.09270 -0.04929 -0.19369 0.54337 30 1PZ -0.04402 0.12878 0.39720 -0.23795 -0.04091 31 13 H 1S 0.07139 0.01971 0.28834 -0.09189 -0.27853 32 14 H 1S 0.11432 -0.11990 -0.24037 0.23083 -0.17361 33 15 H 1S -0.23661 0.16220 0.13225 0.23361 0.11651 34 16 H 1S 0.23666 0.16213 0.13228 0.23371 0.11666 11 12 13 14 15 O O O O O Eigenvalues -- -0.49731 -0.46891 -0.45567 -0.43861 -0.42476 1 1 C 1S 0.05071 0.02391 0.06511 0.03590 -0.01771 2 1PX -0.13918 0.28790 0.24253 0.03413 -0.13590 3 1PY 0.01456 -0.16797 -0.01694 0.35561 -0.00987 4 1PZ 0.20175 0.28777 -0.19386 0.19364 0.12352 5 2 C 1S 0.03828 -0.01076 -0.04793 0.00889 0.01057 6 1PX 0.08352 0.30762 -0.10630 0.07119 0.09047 7 1PY 0.45977 0.03226 -0.00018 -0.31708 -0.04408 8 1PZ 0.11624 0.21562 0.29792 -0.04867 -0.22255 9 3 C 1S -0.03829 -0.01078 0.04794 0.00888 -0.01056 10 1PX -0.08427 0.30761 0.10639 0.07063 -0.09051 11 1PY 0.45967 -0.03174 0.00002 0.31727 -0.04420 12 1PZ -0.11615 0.21581 -0.29781 -0.04869 0.22242 13 4 C 1S -0.05077 0.02395 -0.06512 0.03588 0.01772 14 1PX 0.13930 0.28781 -0.24237 0.03468 0.13573 15 1PY 0.01484 0.16836 -0.01733 -0.35559 -0.00971 16 1PZ -0.20195 0.28767 0.19394 0.19349 -0.12364 17 5 H 1S -0.14962 0.04500 0.28637 -0.24231 -0.16431 18 6 H 1S 0.14979 0.04517 -0.28638 -0.24223 0.16427 19 7 H 1S 0.37412 -0.08501 0.05693 0.30271 -0.06769 20 8 H 1S -0.37410 -0.08503 -0.05684 0.30262 0.06767 21 9 C 1S -0.02213 0.00920 -0.00013 0.00238 0.00017 22 1PX 0.00028 -0.30228 0.11035 -0.15799 0.14411 23 1PY -0.00068 0.03959 0.00117 -0.11488 -0.00020 24 1PZ -0.04193 -0.19498 -0.24093 -0.04240 -0.35214 25 10 H 1S -0.03454 0.02820 -0.21530 -0.01062 -0.30972 26 11 H 1S 0.02790 0.11218 0.20493 -0.03892 0.30814 27 12 C 1S 0.02214 0.00922 0.00013 0.00241 -0.00018 28 1PX -0.00009 -0.30224 -0.11044 -0.15819 -0.14400 29 1PY -0.00036 -0.04009 0.00106 0.11462 -0.00037 30 1PZ 0.04192 -0.19489 0.24083 -0.04246 0.35221 31 13 H 1S 0.03433 0.02827 0.21527 -0.01061 0.30972 32 14 H 1S -0.02800 0.11210 -0.20489 -0.03887 -0.30817 33 15 H 1S 0.19282 0.09760 0.23015 -0.18345 -0.19722 34 16 H 1S -0.19265 0.09773 -0.23013 -0.18339 0.19717 16 17 18 19 20 O O V V V Eigenvalues -- -0.32500 -0.32394 0.02315 0.03378 0.10686 1 1 C 1S 0.00634 0.00395 0.00908 -0.01856 -0.06637 2 1PX 0.35014 0.19306 -0.21313 -0.35801 -0.29218 3 1PY -0.02635 -0.04134 0.03384 0.00777 -0.02469 4 1PZ 0.29869 0.24949 -0.19083 -0.29730 -0.28570 5 2 C 1S -0.03687 -0.05449 -0.08906 0.00679 -0.04339 6 1PX 0.01120 0.46707 0.48335 0.02866 0.35855 7 1PY -0.02624 -0.16083 -0.15292 0.00212 -0.12557 8 1PZ -0.04484 0.25150 0.27137 -0.01015 0.15406 9 3 C 1S -0.03628 0.05489 -0.08907 -0.00683 0.04338 10 1PX 0.00616 -0.46692 0.48316 -0.02841 -0.35835 11 1PY 0.02450 -0.16184 0.15366 0.00216 -0.12613 12 1PZ -0.04750 -0.25099 0.27135 0.01032 -0.15400 13 4 C 1S 0.00631 -0.00402 0.00905 0.01857 0.06636 14 1PX 0.34804 -0.19673 -0.21328 0.35787 0.29218 15 1PY 0.02635 -0.04183 -0.03410 0.00822 -0.02432 16 1PZ 0.29603 -0.25269 -0.19101 0.29720 0.28570 17 5 H 1S -0.00350 -0.06707 -0.04740 0.01022 0.00235 18 6 H 1S -0.00278 0.06713 -0.04740 -0.01024 -0.00230 19 7 H 1S 0.00866 -0.05622 0.01643 -0.00349 0.04577 20 8 H 1S 0.00927 0.05607 0.01646 0.00350 -0.04570 21 9 C 1S 0.06610 -0.01842 0.03257 0.09668 -0.07855 22 1PX 0.47289 0.22972 0.23609 0.46146 -0.35318 23 1PY 0.10839 -0.01561 0.03445 0.06735 -0.04629 24 1PZ 0.18208 0.10865 0.09779 0.18776 -0.14466 25 10 H 1S 0.00087 -0.06702 0.06461 -0.07375 0.01100 26 11 H 1S 0.01781 -0.09132 0.05600 -0.05787 0.01804 27 12 C 1S 0.06631 0.01771 0.03265 -0.09667 0.07852 28 1PX 0.47056 -0.23472 0.23638 -0.46144 0.35323 29 1PY -0.10781 -0.01492 -0.03408 0.06660 -0.04572 30 1PZ 0.18095 -0.11063 0.09789 -0.18774 0.14470 31 13 H 1S 0.00160 0.06703 0.06456 0.07379 -0.01101 32 14 H 1S 0.01879 0.09118 0.05600 0.05789 -0.01797 33 15 H 1S -0.11320 0.00113 0.02855 0.10592 0.03947 34 16 H 1S -0.11318 0.00009 0.02865 -0.10589 -0.03952 21 22 23 24 25 V V V V V Eigenvalues -- 0.15320 0.15512 0.16103 0.16360 0.16855 1 1 C 1S -0.13909 0.01698 0.01990 0.35076 -0.03584 2 1PX -0.19591 0.01662 -0.11519 0.01254 0.00395 3 1PY 0.10137 -0.01082 0.31454 0.03193 0.02688 4 1PZ 0.18985 -0.02515 0.04700 -0.05525 0.02546 5 2 C 1S 0.01811 -0.00172 -0.02389 -0.32146 0.04029 6 1PX -0.05752 0.01046 0.05564 -0.03720 -0.01426 7 1PY 0.16261 -0.01028 0.33195 0.05099 0.01924 8 1PZ 0.27157 -0.02132 0.19424 -0.01977 0.00553 9 3 C 1S 0.01834 -0.00171 0.02357 0.32127 -0.03996 10 1PX -0.05719 0.01048 -0.05622 0.03723 0.01420 11 1PY -0.16256 0.01021 0.33196 0.05088 0.01942 12 1PZ 0.27152 -0.02123 -0.19439 0.01954 -0.00539 13 4 C 1S -0.13939 0.01697 -0.01972 -0.35067 0.03578 14 1PX -0.19572 0.01655 0.11466 -0.01239 -0.00398 15 1PY -0.10156 0.01077 0.31488 0.03202 0.02679 16 1PZ 0.18977 -0.02515 -0.04683 0.05508 -0.02549 17 5 H 1S 0.40781 -0.04802 0.22056 -0.31830 0.05288 18 6 H 1S 0.40795 -0.04794 -0.22064 0.31797 -0.05283 19 7 H 1S 0.16602 -0.01042 -0.35229 -0.29185 0.02453 20 8 H 1S 0.16627 -0.01050 0.35239 0.29214 -0.02491 21 9 C 1S 0.00506 0.01787 -0.04380 0.03208 0.40150 22 1PX -0.02203 -0.17652 -0.00253 -0.07405 -0.16221 23 1PY 0.00853 0.01779 0.02365 0.02308 0.09057 24 1PZ 0.03913 0.42177 -0.00609 -0.02341 -0.03752 25 10 H 1S -0.04044 -0.39677 0.02223 -0.04695 -0.39651 26 11 H 1S 0.03145 0.35778 0.01749 -0.04364 -0.36676 27 12 C 1S 0.00511 0.01783 0.04381 -0.03212 -0.40147 28 1PX -0.02204 -0.17651 0.00246 0.07404 0.16205 29 1PY -0.00854 -0.01798 0.02363 0.02322 0.09080 30 1PZ 0.03911 0.42172 0.00620 0.02335 0.03749 31 13 H 1S -0.04047 -0.39671 -0.02236 0.04704 0.39650 32 14 H 1S 0.03141 0.35779 -0.01741 0.04364 0.36671 33 15 H 1S -0.30567 0.02317 -0.23938 0.25890 -0.05397 34 16 H 1S -0.30571 0.02305 0.23968 -0.25863 0.05368 26 27 28 29 30 V V V V V Eigenvalues -- 0.16979 0.18787 0.18946 0.19150 0.20523 1 1 C 1S 0.05317 0.00644 -0.04500 -0.29273 -0.02484 2 1PX -0.09239 -0.06586 0.21907 0.02318 -0.00574 3 1PY -0.08176 0.00749 0.00092 -0.00316 -0.05533 4 1PZ 0.12219 0.10891 -0.24243 0.11356 0.00206 5 2 C 1S -0.39884 0.00751 0.11670 -0.13279 -0.00927 6 1PX -0.00638 -0.09178 0.08635 0.17080 -0.00577 7 1PY 0.13818 -0.16846 0.39679 0.10545 0.00961 8 1PZ -0.10833 -0.02870 0.03557 -0.34381 0.00220 9 3 C 1S -0.39907 0.00755 0.11680 0.13276 0.00981 10 1PX -0.00618 -0.09202 0.08671 -0.17093 0.00687 11 1PY -0.13840 0.16836 -0.39651 0.10579 0.00929 12 1PZ -0.10814 -0.02868 0.03602 0.34362 -0.00364 13 4 C 1S 0.05348 0.00641 -0.04451 0.29260 0.02349 14 1PX -0.09262 -0.06590 0.21920 -0.02345 0.00621 15 1PY 0.08140 -0.00760 -0.00044 -0.00337 -0.05657 16 1PZ 0.12215 0.10894 -0.24278 -0.11326 -0.00222 17 5 H 1S 0.04696 0.08904 -0.20451 0.25513 -0.00178 18 6 H 1S 0.04683 0.08911 -0.20518 -0.25467 0.00285 19 7 H 1S 0.40707 -0.15227 0.23932 -0.14989 -0.01289 20 8 H 1S 0.40673 -0.15223 0.23948 0.14953 0.01275 21 9 C 1S -0.03897 -0.30650 -0.13544 -0.02128 -0.05783 22 1PX 0.02697 0.05671 0.01008 -0.03370 0.17710 23 1PY -0.02777 -0.28607 -0.12063 0.04268 0.18172 24 1PZ 0.01195 0.05035 0.00740 0.00570 -0.47574 25 10 H 1S 0.03784 0.31760 0.14529 -0.01843 0.27865 26 11 H 1S 0.04573 0.36254 0.14841 0.00987 -0.35226 27 12 C 1S -0.03930 -0.30646 -0.13545 0.02150 0.05782 28 1PX 0.02701 0.05626 0.00992 0.03362 -0.17744 29 1PY 0.02794 0.28621 0.12070 0.04253 0.18152 30 1PZ 0.01197 0.05029 0.00733 -0.00574 0.47576 31 13 H 1S 0.03816 0.31759 0.14536 0.01822 -0.27867 32 14 H 1S 0.04605 0.36252 0.14840 -0.01013 0.35230 33 15 H 1S 0.32011 0.03272 -0.18934 0.36557 -0.00108 34 16 H 1S 0.32013 0.03264 -0.18966 -0.36532 0.00179 31 32 33 34 V V V V Eigenvalues -- 0.20547 0.20737 0.21908 0.22257 1 1 C 1S 0.31632 -0.00473 0.15574 0.16583 2 1PX -0.08707 0.03350 0.15315 -0.32094 3 1PY -0.29398 -0.03810 0.54875 0.13344 4 1PZ 0.03271 -0.02534 -0.11586 0.35418 5 2 C 1S -0.11875 0.03004 0.16005 -0.16432 6 1PX -0.26500 -0.00958 0.14606 -0.15110 7 1PY -0.07006 -0.00747 -0.10756 -0.30705 8 1PZ 0.34336 0.01763 -0.19860 0.07471 9 3 C 1S -0.11860 -0.03000 -0.16010 0.16423 10 1PX -0.26512 0.00954 -0.14601 0.15148 11 1PY 0.06981 -0.00747 -0.10773 -0.30667 12 1PZ 0.34351 -0.01759 0.19872 -0.07469 13 4 C 1S 0.31663 0.00477 -0.15566 -0.16576 14 1PX -0.08749 -0.03343 -0.15396 0.32070 15 1PY 0.29336 -0.03811 0.54861 0.13396 16 1PZ 0.03267 0.02532 0.11593 -0.35408 17 5 H 1S -0.25465 -0.03705 -0.02612 0.23031 18 6 H 1S -0.25470 0.03700 0.02607 -0.23031 19 7 H 1S 0.03395 0.01769 0.17009 0.10974 20 8 H 1S 0.03405 -0.01771 -0.17006 -0.10982 21 9 C 1S 0.00153 -0.27406 -0.01642 -0.03006 22 1PX 0.00679 -0.08259 0.02418 -0.02258 23 1PY -0.00116 0.60945 0.02917 0.04412 24 1PZ -0.00710 0.12716 -0.03574 -0.00861 25 10 H 1S 0.00107 -0.14734 0.02190 0.00380 26 11 H 1S -0.00345 0.03422 -0.02347 -0.00038 27 12 C 1S 0.00173 0.27408 0.01643 0.03008 28 1PX 0.00605 0.08165 -0.02422 0.02252 29 1PY 0.00185 0.60954 0.02914 0.04414 30 1PZ -0.00510 -0.12729 0.03573 0.00860 31 13 H 1S -0.00011 0.14733 -0.02191 -0.00382 32 14 H 1S -0.00198 -0.03426 0.02346 0.00035 33 15 H 1S -0.17772 -0.03625 0.07792 0.09029 34 16 H 1S -0.17794 0.03620 -0.07798 -0.09017 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.21556 2 1PX 0.05062 0.98468 3 1PY -0.03351 -0.02900 0.94098 4 1PZ -0.02506 0.03419 0.00665 1.02390 5 2 C 1S 0.28522 -0.34405 -0.23328 0.24834 1.25238 6 1PX 0.32791 0.18073 -0.31132 0.60252 -0.03855 7 1PY 0.24918 -0.34908 -0.05784 0.15044 -0.03134 8 1PZ -0.26811 0.49472 0.19462 0.06819 0.03111 9 3 C 1S -0.01569 -0.00672 -0.03248 -0.00987 -0.03319 10 1PX -0.02356 -0.00865 -0.04136 -0.02724 0.04148 11 1PY 0.01776 0.01870 0.02123 -0.00832 0.02794 12 1PZ 0.00640 -0.00842 0.02661 -0.01405 0.02006 13 4 C 1S 0.28523 0.01775 0.47866 0.02575 -0.01569 14 1PX 0.01841 0.40493 0.00759 0.25129 -0.00677 15 1PY -0.47864 -0.00616 -0.64089 -0.01669 0.03247 16 1PZ 0.02570 0.25128 0.01695 0.33679 -0.00988 17 5 H 1S 0.55217 0.42037 -0.37903 -0.56892 -0.04430 18 6 H 1S -0.04659 -0.00635 -0.06783 -0.00903 0.04428 19 7 H 1S 0.05384 0.00278 0.07764 0.01059 0.01417 20 8 H 1S -0.04425 0.05448 0.02896 -0.02986 0.53780 21 9 C 1S -0.00651 0.04099 -0.00631 0.03041 -0.00566 22 1PX -0.01250 0.22090 -0.02478 0.17232 -0.02527 23 1PY -0.00057 0.03127 -0.00591 0.02676 0.00291 24 1PZ -0.00533 0.08792 -0.01253 0.06765 -0.01094 25 10 H 1S 0.00126 -0.01706 0.00349 -0.01469 0.01150 26 11 H 1S 0.00151 -0.00784 0.00015 -0.00665 0.01174 27 12 C 1S -0.00313 0.01367 -0.00061 0.01342 0.02783 28 1PX -0.00991 -0.00666 0.00876 -0.02190 0.14958 29 1PY 0.00354 -0.02319 0.00332 -0.01627 -0.02848 30 1PZ 0.00013 0.00728 -0.00317 -0.00005 0.05707 31 13 H 1S 0.00994 0.03730 -0.00998 0.03884 -0.00483 32 14 H 1S 0.00056 0.03797 -0.00461 0.02555 0.00009 33 15 H 1S -0.03278 0.06436 0.03533 -0.02878 0.53840 34 16 H 1S -0.01799 -0.04987 -0.01904 -0.04628 0.00815 6 7 8 9 10 6 1PX 0.93858 7 1PY -0.00816 0.98839 8 1PZ 0.00412 0.02186 0.98980 9 3 C 1S 0.04153 -0.02788 0.02007 1.25238 10 1PX -0.23122 0.07211 -0.12698 -0.03860 0.93854 11 1PY -0.07250 0.02737 -0.04699 0.03125 0.00810 12 1PZ -0.12705 0.04679 -0.10816 0.03111 0.00415 13 4 C 1S -0.02353 -0.01779 0.00639 0.28521 0.32827 14 1PX -0.00868 -0.01874 -0.00839 -0.34440 0.17976 15 1PY 0.04131 0.02125 -0.02663 0.23278 0.31160 16 1PZ -0.02725 0.00829 -0.01406 0.24835 0.60275 17 5 H 1S -0.04860 -0.03845 0.03948 0.04428 0.07067 18 6 H 1S 0.07062 0.03000 -0.02541 -0.04431 -0.04866 19 7 H 1S -0.02224 0.01217 -0.00201 0.53775 -0.06411 20 8 H 1S -0.06303 -0.80857 -0.11940 0.01416 -0.02221 21 9 C 1S 0.00272 -0.00638 -0.00385 0.02783 -0.13033 22 1PX 0.00059 -0.00102 -0.01000 0.14955 -0.42989 23 1PY -0.03034 0.01152 -0.01723 0.02870 -0.10074 24 1PZ -0.00083 0.00025 -0.00766 0.05707 -0.18715 25 10 H 1S -0.04404 0.01789 -0.02623 -0.00483 -0.00557 26 11 H 1S -0.04364 0.01715 -0.02303 0.00008 0.00780 27 12 C 1S -0.13041 0.05425 -0.07051 -0.00566 0.00270 28 1PX -0.43026 0.16171 -0.22961 -0.02526 0.00052 29 1PY 0.10010 -0.01814 0.05309 -0.00295 0.03032 30 1PZ -0.18725 0.06533 -0.08688 -0.01093 -0.00084 31 13 H 1S -0.00555 -0.00580 -0.00226 0.01150 -0.04401 32 14 H 1S 0.00779 -0.00601 0.00249 0.01174 -0.04362 33 15 H 1S -0.22573 0.29518 0.72220 0.00817 -0.00373 34 16 H 1S -0.00376 0.01787 -0.00549 0.53844 -0.22535 11 12 13 14 15 11 1PY 0.98842 12 1PZ -0.02185 0.98978 13 4 C 1S -0.24874 -0.26805 1.21557 14 1PX 0.34948 0.49495 0.05059 0.98460 15 1PY -0.05693 -0.19390 0.03359 0.02906 0.94106 16 1PZ -0.14960 0.06822 -0.02504 0.03422 -0.00661 17 5 H 1S -0.02991 -0.02541 -0.04659 -0.00645 0.06782 18 6 H 1S 0.03838 0.03947 0.55218 0.41983 0.37967 19 7 H 1S 0.80850 -0.11956 -0.04424 0.05451 -0.02886 20 8 H 1S -0.01219 -0.00201 0.05384 0.00288 -0.07764 21 9 C 1S -0.05443 -0.07051 -0.00313 0.01367 0.00063 22 1PX -0.16229 -0.22954 -0.00990 -0.00666 -0.00878 23 1PY -0.01853 -0.05346 -0.00355 0.02317 0.00333 24 1PZ -0.06560 -0.08687 0.00012 0.00729 0.00318 25 10 H 1S 0.00579 -0.00226 0.00994 0.03729 0.01003 26 11 H 1S 0.00602 0.00252 0.00056 0.03795 0.00466 27 12 C 1S 0.00637 -0.00385 -0.00651 0.04099 0.00636 28 1PX 0.00098 -0.01001 -0.01249 0.22093 0.02507 29 1PY 0.01156 0.01721 0.00055 -0.03090 -0.00591 30 1PZ -0.00027 -0.00765 -0.00532 0.08792 0.01264 31 13 H 1S -0.01795 -0.02623 0.00126 -0.01706 -0.00351 32 14 H 1S -0.01722 -0.02303 0.00151 -0.00784 -0.00016 33 15 H 1S -0.01790 -0.00546 -0.01801 -0.04990 0.01899 34 16 H 1S -0.29531 0.72223 -0.03279 0.06443 -0.03525 16 17 18 19 20 16 1PZ 1.02391 17 5 H 1S -0.00902 0.87855 18 6 H 1S -0.56887 -0.03004 0.87854 19 7 H 1S -0.02985 -0.02782 -0.03342 0.89764 20 8 H 1S 0.01058 -0.03341 -0.02783 0.00157 0.89760 21 9 C 1S 0.01342 0.00330 0.00524 -0.00923 0.01099 22 1PX -0.02192 0.00508 0.03133 -0.02148 -0.00675 23 1PY 0.01623 0.00040 0.00241 -0.00358 -0.01679 24 1PZ -0.00004 0.00269 0.01263 -0.00744 -0.00239 25 10 H 1S 0.03884 0.00344 -0.00206 0.00412 -0.00575 26 11 H 1S 0.02554 0.00368 0.00537 0.00108 -0.00633 27 12 C 1S 0.03043 0.00524 0.00330 0.01099 -0.00924 28 1PX 0.17239 0.03133 0.00508 -0.00678 -0.02150 29 1PY -0.02648 -0.00236 -0.00039 0.01677 0.00356 30 1PZ 0.06767 0.01262 0.00269 -0.00240 -0.00745 31 13 H 1S -0.01470 -0.00206 0.00344 -0.00574 0.00412 32 14 H 1S -0.00665 0.00538 0.00368 -0.00633 0.00108 33 15 H 1S -0.04628 0.09741 0.00306 -0.00017 -0.09307 34 16 H 1S -0.02880 0.00305 0.09741 -0.09306 -0.00017 21 22 23 24 25 21 9 C 1S 1.25009 22 1PX -0.00598 0.99727 23 1PY 0.05490 0.00461 0.95244 24 1PZ -0.00272 -0.00187 -0.00143 1.01235 25 10 H 1S 0.53835 -0.39817 0.39141 0.59383 0.89537 26 11 H 1S 0.53977 0.12772 0.39260 -0.70313 -0.09452 27 12 C 1S 0.28905 0.06740 -0.48128 0.02668 -0.04360 28 1PX 0.06667 0.63669 0.04996 0.19783 -0.02847 29 1PY 0.48139 -0.04797 -0.65245 -0.01875 -0.06716 30 1PZ 0.02660 0.19782 0.01919 0.22070 -0.01353 31 13 H 1S -0.04359 -0.02857 0.06712 -0.01353 -0.04193 32 14 H 1S -0.04121 -0.01833 0.06475 -0.00691 0.09912 33 15 H 1S -0.01030 -0.06444 -0.00777 -0.02393 0.00657 34 16 H 1S -0.00020 -0.00303 -0.00689 0.00092 -0.00641 26 27 28 29 30 26 11 H 1S 0.89200 27 12 C 1S -0.04121 1.25008 28 1PX -0.01824 -0.00591 0.99727 29 1PY -0.06478 -0.05491 -0.00452 0.95242 30 1PZ -0.00690 -0.00271 -0.00185 0.00145 1.01236 31 13 H 1S 0.09912 0.53835 -0.39758 -0.39191 0.59388 32 14 H 1S -0.04280 0.53976 0.12832 -0.39251 -0.70307 33 15 H 1S 0.00187 -0.00019 -0.00300 0.00688 0.00094 34 16 H 1S 0.00150 -0.01030 -0.06444 0.00766 -0.02392 31 32 33 34 31 13 H 1S 0.89537 32 14 H 1S -0.09452 0.89200 33 15 H 1S -0.00642 0.00149 0.89008 34 16 H 1S 0.00656 0.00187 0.04642 0.89006 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.21556 2 1PX 0.00000 0.98468 3 1PY 0.00000 0.00000 0.94098 4 1PZ 0.00000 0.00000 0.00000 1.02390 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.25238 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 0.93858 7 1PY 0.00000 0.98839 8 1PZ 0.00000 0.00000 0.98980 9 3 C 1S 0.00000 0.00000 0.00000 1.25238 10 1PX 0.00000 0.00000 0.00000 0.00000 0.93854 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 0.98842 12 1PZ 0.00000 0.98978 13 4 C 1S 0.00000 0.00000 1.21557 14 1PX 0.00000 0.00000 0.00000 0.98460 15 1PY 0.00000 0.00000 0.00000 0.00000 0.94106 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 1.02391 17 5 H 1S 0.00000 0.87855 18 6 H 1S 0.00000 0.00000 0.87854 19 7 H 1S 0.00000 0.00000 0.00000 0.89764 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.89760 21 9 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 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 9 C 1S 1.25009 22 1PX 0.00000 0.99727 23 1PY 0.00000 0.00000 0.95244 24 1PZ 0.00000 0.00000 0.00000 1.01235 25 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.89537 26 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 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 11 H 1S 0.89200 27 12 C 1S 0.00000 1.25008 28 1PX 0.00000 0.00000 0.99727 29 1PY 0.00000 0.00000 0.00000 0.95242 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.01236 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 0.89537 32 14 H 1S 0.00000 0.89200 33 15 H 1S 0.00000 0.00000 0.89008 34 16 H 1S 0.00000 0.00000 0.00000 0.89006 Gross orbital populations: 1 1 1 C 1S 1.21556 2 1PX 0.98468 3 1PY 0.94098 4 1PZ 1.02390 5 2 C 1S 1.25238 6 1PX 0.93858 7 1PY 0.98839 8 1PZ 0.98980 9 3 C 1S 1.25238 10 1PX 0.93854 11 1PY 0.98842 12 1PZ 0.98978 13 4 C 1S 1.21557 14 1PX 0.98460 15 1PY 0.94106 16 1PZ 1.02391 17 5 H 1S 0.87855 18 6 H 1S 0.87854 19 7 H 1S 0.89764 20 8 H 1S 0.89760 21 9 C 1S 1.25009 22 1PX 0.99727 23 1PY 0.95244 24 1PZ 1.01235 25 10 H 1S 0.89537 26 11 H 1S 0.89200 27 12 C 1S 1.25008 28 1PX 0.99727 29 1PY 0.95242 30 1PZ 1.01236 31 13 H 1S 0.89537 32 14 H 1S 0.89200 33 15 H 1S 0.89008 34 16 H 1S 0.89006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165115 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169146 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.169126 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.165133 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878549 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.878543 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 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.897636 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.897596 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212144 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895369 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.892000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212139 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 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.895366 0.000000 0.000000 0.000000 14 H 0.000000 0.891998 0.000000 0.000000 15 H 0.000000 0.000000 0.890078 0.000000 16 H 0.000000 0.000000 0.000000 0.890062 Mulliken charges: 1 1 C -0.165115 2 C -0.169146 3 C -0.169126 4 C -0.165133 5 H 0.121451 6 H 0.121457 7 H 0.102364 8 H 0.102404 9 C -0.212144 10 H 0.104631 11 H 0.108000 12 C -0.212139 13 H 0.104634 14 H 0.108002 15 H 0.109922 16 H 0.109938 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043663 2 C 0.043180 3 C 0.043176 4 C -0.043676 9 C 0.000487 12 C 0.000496 APT charges: 1 1 C -0.168919 2 C -0.032826 3 C -0.032743 4 C -0.169008 5 H 0.101515 6 H 0.101522 7 H 0.067312 8 H 0.067366 9 C -0.129119 10 H 0.064652 11 H 0.052445 12 C -0.129127 13 H 0.064646 14 H 0.052440 15 H 0.044890 16 H 0.044914 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.067404 2 C 0.079430 3 C 0.079484 4 C -0.067486 9 C -0.012021 12 C -0.012041 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5458 Y= -0.0004 Z= 0.1267 Tot= 0.5604 N-N= 1.421999561699D+02 E-N=-2.403673635135D+02 KE=-2.140094013891D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.364772 -1.261685 2 O -1.170814 -1.078563 3 O -1.105532 -1.020861 4 O -0.891408 -0.835281 5 O -0.809261 -0.780114 6 O -0.684085 -0.665221 7 O -0.618387 -0.591946 8 O -0.584000 -0.562622 9 O -0.531279 -0.480868 10 O -0.510407 -0.470233 11 O -0.497315 -0.486407 12 O -0.468915 -0.442230 13 O -0.455671 -0.463422 14 O -0.438609 -0.435609 15 O -0.424758 -0.446483 16 O -0.324997 -0.336096 17 O -0.323940 -0.342831 18 V 0.023147 -0.237150 19 V 0.033785 -0.234098 20 V 0.106864 -0.192968 21 V 0.153205 -0.254724 22 V 0.155119 -0.251534 23 V 0.161031 -0.223805 24 V 0.163600 -0.269483 25 V 0.168554 -0.269040 26 V 0.169789 -0.255416 27 V 0.187869 -0.231488 28 V 0.189464 -0.193642 29 V 0.191498 -0.216980 30 V 0.205230 -0.191892 31 V 0.205468 -0.160588 32 V 0.207367 -0.129402 33 V 0.219083 -0.117709 34 V 0.222571 -0.139082 Total kinetic energy from orbitals=-2.140094013891D+01 Exact polarizability: 66.752 -0.008 74.362 -8.395 -0.006 41.029 Approx polarizability: 55.338 -0.008 63.270 -7.304 -0.005 28.365 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 --- -955.9855 -4.3224 -3.9981 -2.6264 -0.0032 0.0118 Low frequencies --- 0.0529 147.1137 246.6436 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 2.3307374 1.4065572 1.2373121 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 -- -955.9855 147.1136 246.6436 Red. masses -- 6.2267 1.9526 4.8557 Frc consts -- 3.3528 0.0249 0.1740 IR Inten -- 5.6399 0.2693 0.3398 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.09 0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 0.31 -0.09 0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.31 0.09 0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 4 6 -0.03 0.09 0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 5 1 -0.12 0.05 -0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 6 1 -0.12 -0.05 -0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 7 1 0.08 0.05 0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 8 1 0.08 -0.05 0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 9 6 -0.29 -0.13 -0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 0.21 0.06 0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 0.22 0.06 0.09 0.21 -0.23 -0.29 -0.20 0.27 0.02 12 6 -0.29 0.13 -0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 13 1 0.21 -0.06 0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 14 1 0.22 -0.06 0.09 -0.21 -0.23 0.29 0.19 0.27 -0.02 15 1 -0.27 0.08 -0.16 0.11 -0.12 -0.02 0.07 -0.14 0.02 16 1 -0.27 -0.08 -0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3441 389.5836 422.0187 Red. masses -- 2.8226 2.8255 2.0643 Frc consts -- 0.1233 0.2527 0.2166 IR Inten -- 0.4657 0.0430 2.4991 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 4 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 5 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 0.00 0.35 6 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 -0.01 -0.35 7 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 8 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 13 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 14 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 15 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 16 1 -0.12 0.12 -0.14 0.02 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0107 629.6009 685.3539 Red. masses -- 3.5563 2.0822 1.0989 Frc consts -- 0.5365 0.4863 0.3041 IR Inten -- 0.8497 0.5522 1.2961 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.02 -0.09 -0.11 0.11 0.12 -0.01 0.00 0.02 2 6 0.13 0.00 0.08 -0.01 -0.07 0.07 0.00 0.00 0.01 3 6 -0.13 0.00 -0.08 0.02 -0.07 -0.07 0.00 0.00 0.01 4 6 0.07 0.02 0.09 0.11 0.11 -0.12 -0.01 0.00 0.02 5 1 -0.25 0.06 -0.25 -0.24 0.03 0.06 -0.03 0.00 0.00 6 1 0.25 0.07 0.25 0.24 0.03 -0.06 -0.03 0.00 0.00 7 1 -0.15 -0.01 -0.24 -0.13 -0.05 0.31 0.00 0.00 0.05 8 1 0.15 -0.01 0.24 0.13 -0.05 -0.31 0.00 0.00 0.05 9 6 0.26 -0.04 0.11 0.01 0.00 0.01 0.02 0.00 -0.05 10 1 0.24 -0.03 0.11 0.03 -0.01 0.03 0.38 -0.11 0.29 11 1 0.24 -0.02 0.10 -0.03 0.01 0.00 -0.48 0.11 -0.06 12 6 -0.26 -0.04 -0.11 -0.01 0.00 -0.01 0.02 0.00 -0.05 13 1 -0.24 -0.03 -0.11 -0.03 -0.01 -0.03 0.38 0.11 0.29 14 1 -0.24 -0.02 -0.10 0.03 0.01 0.00 -0.48 -0.11 -0.06 15 1 0.02 0.18 -0.02 -0.08 -0.48 0.19 0.01 0.03 0.01 16 1 -0.02 0.18 0.02 0.08 -0.48 -0.19 0.01 -0.03 0.01 10 11 12 A A A Frequencies -- 729.4021 816.6882 876.2740 Red. masses -- 1.1437 1.2525 1.0229 Frc consts -- 0.3585 0.4922 0.4628 IR Inten -- 20.2690 0.3654 0.3663 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.04 0.07 -0.02 0.03 0.01 0.00 0.00 2 6 0.00 0.03 0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 4 6 0.05 0.00 0.04 -0.07 -0.02 -0.02 0.01 0.00 0.00 5 1 -0.31 0.03 -0.26 -0.04 -0.01 -0.07 -0.03 0.00 -0.03 6 1 -0.31 -0.03 -0.26 0.04 -0.01 0.07 -0.03 0.00 -0.03 7 1 -0.35 -0.11 -0.30 0.44 0.13 0.30 -0.01 0.00 -0.02 8 1 -0.35 0.11 -0.30 -0.44 0.13 -0.30 -0.01 0.00 -0.02 9 6 -0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.02 10 1 0.00 0.02 -0.02 0.04 -0.03 0.04 -0.23 -0.42 0.13 11 1 0.01 -0.01 -0.02 0.04 0.02 0.04 0.09 0.42 0.26 12 6 -0.02 0.00 -0.02 -0.04 -0.01 -0.02 0.01 0.00 -0.02 13 1 0.00 -0.02 -0.02 -0.04 -0.03 -0.04 -0.23 0.42 0.13 14 1 0.01 0.01 -0.02 -0.04 0.02 -0.04 0.09 -0.42 0.26 15 1 0.25 -0.14 0.15 0.36 -0.12 0.18 -0.04 -0.01 -0.01 16 1 0.25 0.14 0.15 -0.36 -0.12 -0.18 -0.04 0.01 -0.01 13 14 15 A A A Frequencies -- 916.1926 923.2072 938.4537 Red. masses -- 1.2149 1.1522 1.0717 Frc consts -- 0.6008 0.5786 0.5561 IR Inten -- 2.2315 29.2782 0.9510 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 -0.01 0.00 0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 0.01 3 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 -0.01 4 6 -0.01 0.03 0.02 0.05 -0.01 0.05 0.01 0.00 -0.01 5 1 -0.08 0.02 -0.06 -0.38 0.05 -0.32 -0.01 -0.02 0.03 6 1 -0.08 -0.02 -0.06 -0.38 -0.05 -0.32 0.01 -0.02 -0.03 7 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 -0.01 -0.01 -0.03 8 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 0.01 -0.01 0.03 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.02 0.00 0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 -0.42 -0.03 -0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 0.49 0.04 0.14 12 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.02 0.00 -0.05 13 1 0.29 -0.05 0.13 -0.08 -0.01 -0.05 0.42 -0.03 0.22 14 1 0.27 0.00 0.09 -0.09 0.04 -0.03 -0.49 0.04 -0.14 15 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 0.06 0.00 0.02 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 -0.06 0.00 -0.02 16 17 18 A A A Frequencies -- 984.3485 992.5140 1046.3714 Red. masses -- 1.4585 1.2843 1.0831 Frc consts -- 0.8327 0.7454 0.6987 IR Inten -- 4.6418 2.4794 1.3714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 -0.03 0.00 -0.01 3 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 0.03 0.00 0.01 4 6 0.11 0.02 0.08 0.03 0.03 0.02 -0.01 0.00 0.00 5 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 0.04 0.02 0.01 6 1 -0.49 -0.05 -0.42 -0.02 -0.13 -0.12 -0.04 0.02 -0.01 7 1 0.15 0.02 0.06 -0.26 0.11 0.42 -0.27 -0.06 -0.16 8 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 0.27 -0.06 0.16 9 6 0.01 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 0.32 0.07 0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 0.26 0.12 0.11 12 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.04 0.00 0.03 13 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 -0.32 0.06 -0.17 14 1 0.04 0.00 0.00 -0.07 0.01 -0.03 -0.26 0.12 -0.11 15 1 0.17 -0.02 0.07 0.29 0.29 -0.06 0.36 -0.10 0.15 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 -0.36 -0.10 -0.15 19 20 21 A A A Frequencies -- 1088.5023 1100.5888 1101.0739 Red. masses -- 1.5748 1.2072 1.3601 Frc consts -- 1.0993 0.8615 0.9715 IR Inten -- 0.1029 35.2306 0.0946 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 -0.01 -0.03 0.02 -0.04 -0.02 2 6 -0.04 -0.09 -0.05 0.06 -0.02 0.04 -0.06 0.06 -0.03 3 6 0.04 -0.09 0.05 0.06 0.02 0.04 0.05 0.06 0.02 4 6 0.01 0.06 -0.08 0.00 0.01 -0.02 -0.02 -0.04 0.02 5 1 -0.01 0.21 -0.02 0.01 -0.05 0.01 0.00 -0.14 0.04 6 1 0.01 0.21 0.02 0.01 0.04 0.01 0.00 -0.14 -0.04 7 1 0.21 -0.11 -0.36 -0.28 -0.04 -0.12 -0.37 0.00 0.02 8 1 -0.21 -0.11 0.36 -0.25 0.04 -0.12 0.39 0.00 -0.01 9 6 0.04 0.01 0.01 0.05 0.00 0.02 0.08 0.01 0.02 10 1 -0.12 -0.04 -0.06 -0.32 -0.09 -0.16 -0.26 -0.10 -0.13 11 1 -0.20 -0.01 -0.04 -0.36 -0.11 -0.11 -0.29 -0.04 -0.07 12 6 -0.04 0.01 -0.01 0.04 0.00 0.02 -0.08 0.01 -0.02 13 1 0.12 -0.04 0.06 -0.30 0.09 -0.15 0.29 -0.10 0.14 14 1 0.20 -0.01 0.04 -0.34 0.10 -0.11 0.32 -0.04 0.08 15 1 0.37 0.22 -0.02 -0.33 0.04 -0.10 0.25 -0.19 0.15 16 1 -0.37 0.22 0.02 -0.34 -0.06 -0.11 -0.23 -0.18 -0.14 22 23 24 A A A Frequencies -- 1170.6208 1208.3373 1268.0282 Red. masses -- 1.4781 1.1966 1.1692 Frc consts -- 1.1934 1.0294 1.1077 IR Inten -- 0.0802 0.2401 0.4083 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 -0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 4 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 5 1 0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 6 1 -0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 7 1 -0.01 0.00 -0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 8 1 0.01 0.00 0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 9 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 0.12 0.47 -0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 -0.03 -0.45 -0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 13 1 -0.13 0.47 0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 14 1 0.03 -0.45 0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 15 1 0.07 -0.03 0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 16 1 -0.07 -0.03 -0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7153 1370.8706 1393.0611 Red. masses -- 1.1961 1.2488 1.1026 Frc consts -- 1.2915 1.3828 1.2607 IR Inten -- 0.0218 0.4075 0.7290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 -0.04 -0.05 0.05 0.05 0.03 0.03 -0.03 2 6 -0.02 -0.02 0.04 0.04 0.00 -0.04 0.02 0.02 -0.03 3 6 -0.02 0.02 0.04 0.04 0.00 -0.04 -0.02 0.02 0.03 4 6 0.04 0.02 -0.04 -0.05 -0.05 0.05 -0.03 0.03 0.03 5 1 0.09 0.13 -0.10 -0.14 -0.18 0.13 -0.03 -0.13 0.03 6 1 0.09 -0.13 -0.10 -0.14 0.18 0.13 0.03 -0.13 -0.03 7 1 -0.10 0.03 0.11 0.08 -0.04 -0.22 0.22 -0.03 -0.40 8 1 -0.10 -0.03 0.11 0.08 0.04 -0.22 -0.22 -0.03 0.40 9 6 -0.01 0.06 0.00 0.01 0.02 0.01 0.00 0.03 0.00 10 1 0.08 0.39 -0.16 -0.02 0.25 -0.17 -0.02 -0.17 0.12 11 1 -0.07 0.39 0.17 -0.11 0.26 0.12 0.07 -0.16 -0.09 12 6 -0.01 -0.06 0.00 0.01 -0.02 0.01 0.00 0.03 0.00 13 1 0.08 -0.39 -0.16 -0.02 -0.25 -0.17 0.02 -0.17 -0.12 14 1 -0.07 -0.39 0.17 -0.11 -0.26 0.12 -0.07 -0.16 0.09 15 1 -0.16 -0.19 0.06 0.15 0.36 -0.14 -0.13 -0.40 0.10 16 1 -0.16 0.19 0.06 0.15 -0.36 -0.14 0.13 -0.40 -0.10 28 29 30 A A A Frequencies -- 1395.5892 1484.1165 1540.6919 Red. masses -- 1.1157 1.8390 3.7983 Frc consts -- 1.2803 2.3866 5.3121 IR Inten -- 0.2956 0.9725 3.6781 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 0.06 -0.07 -0.05 0.01 0.20 -0.01 2 6 -0.01 -0.01 0.01 -0.08 -0.08 0.11 0.06 -0.04 0.01 3 6 0.01 -0.01 -0.01 -0.08 0.08 0.11 0.06 0.04 0.01 4 6 0.01 -0.01 -0.02 0.06 0.07 -0.05 0.01 -0.20 -0.01 5 1 0.02 0.06 -0.02 0.09 0.07 -0.12 -0.12 -0.05 0.05 6 1 -0.02 0.06 0.02 0.09 -0.07 -0.12 -0.12 0.05 0.05 7 1 -0.10 0.01 0.17 0.20 0.03 -0.43 -0.21 0.00 0.09 8 1 0.10 0.01 -0.17 0.20 -0.03 -0.43 -0.21 0.00 0.09 9 6 -0.01 0.06 0.00 -0.02 0.05 -0.01 -0.06 0.28 -0.02 10 1 -0.03 -0.36 0.27 0.05 -0.04 0.10 0.08 -0.11 0.33 11 1 0.16 -0.37 -0.22 0.08 -0.04 -0.04 0.28 -0.12 -0.18 12 6 0.01 0.06 0.00 -0.02 -0.05 -0.01 -0.06 -0.28 -0.02 13 1 0.03 -0.36 -0.27 0.05 0.04 0.10 0.08 0.11 0.33 14 1 -0.16 -0.37 0.22 0.08 0.04 -0.04 0.28 0.12 -0.18 15 1 0.08 0.17 -0.04 0.02 0.42 -0.07 -0.19 0.02 -0.08 16 1 -0.08 0.17 0.04 0.03 -0.42 -0.07 -0.19 -0.02 -0.08 31 32 33 A A A Frequencies -- 1689.7906 1720.5504 3144.7296 Red. masses -- 6.6534 8.8685 1.0978 Frc consts -- 11.1933 15.4680 6.3965 IR Inten -- 3.8899 0.0617 0.0041 Atom AN X Y Z X Y Z X Y Z 1 6 -0.23 -0.21 0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 0.19 0.19 -0.20 -0.09 -0.15 0.12 0.00 -0.01 -0.01 3 6 -0.20 0.19 0.20 -0.09 0.15 0.12 0.00 -0.01 0.01 4 6 0.23 -0.21 -0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 5 1 0.05 0.36 0.01 -0.07 -0.01 -0.01 0.05 -0.04 -0.06 6 1 -0.05 0.36 -0.01 -0.07 0.00 -0.01 -0.05 -0.04 0.06 7 1 0.04 0.16 -0.16 -0.08 0.10 0.03 -0.01 0.09 -0.01 8 1 -0.04 0.16 0.16 -0.08 -0.10 0.03 0.01 0.09 0.01 9 6 -0.01 -0.01 -0.01 -0.02 -0.31 -0.01 0.02 0.00 -0.06 10 1 0.05 0.03 0.02 0.13 0.03 -0.14 -0.25 0.26 0.34 11 1 0.01 0.01 0.01 -0.03 0.03 0.18 -0.06 -0.24 0.38 12 6 0.01 -0.01 0.01 -0.02 0.31 -0.01 -0.02 0.00 0.06 13 1 -0.05 0.02 -0.02 0.13 -0.03 -0.14 0.24 0.26 -0.34 14 1 -0.01 0.01 -0.01 -0.03 -0.03 0.18 0.06 -0.24 -0.38 15 1 0.06 -0.21 -0.09 -0.12 0.18 -0.01 -0.05 0.06 0.17 16 1 -0.06 -0.21 0.09 -0.12 -0.18 -0.01 0.05 0.06 -0.17 34 35 36 A A A Frequencies -- 3149.2105 3150.6831 3174.2879 Red. masses -- 1.0938 1.0914 1.1087 Frc consts -- 6.3911 6.3834 6.5819 IR Inten -- 3.0289 0.7852 7.5995 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.04 0.04 0.01 -0.03 -0.04 0.00 0.00 0.00 3 6 -0.01 -0.04 0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 4 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 5 1 -0.14 0.13 0.18 0.18 -0.16 -0.24 -0.04 0.03 0.05 6 1 -0.13 -0.12 0.17 -0.19 -0.17 0.24 -0.04 -0.03 0.05 7 1 -0.04 0.30 -0.02 -0.04 0.28 -0.02 -0.01 0.05 -0.01 8 1 -0.04 -0.31 -0.02 0.03 0.27 0.02 -0.01 -0.05 -0.01 9 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 0.01 0.06 10 1 -0.03 0.03 0.04 0.08 -0.09 -0.11 0.28 -0.30 -0.40 11 1 0.00 -0.02 0.03 0.02 0.08 -0.12 0.05 0.22 -0.33 12 6 0.00 0.00 0.00 0.01 0.00 -0.02 -0.03 -0.01 0.06 13 1 -0.02 -0.02 0.03 -0.08 -0.09 0.11 0.28 0.30 -0.40 14 1 0.00 0.01 0.02 -0.02 0.08 0.12 0.05 -0.22 -0.33 15 1 0.16 -0.18 -0.53 -0.13 0.15 0.44 0.00 0.00 -0.01 16 1 0.16 0.18 -0.52 0.14 0.16 -0.46 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.6098 3183.4727 3187.2706 Red. masses -- 1.0851 1.0858 1.0506 Frc consts -- 6.4430 6.4836 6.2881 IR Inten -- 12.3369 42.2412 18.3081 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 -0.01 -0.02 0.02 0.00 -0.02 0.02 0.00 0.00 0.00 4 6 -0.03 -0.02 0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 5 1 -0.33 0.29 0.42 0.35 -0.31 -0.45 0.04 -0.04 -0.06 6 1 0.33 0.29 -0.42 0.35 0.31 -0.45 0.04 0.04 -0.06 7 1 -0.03 0.21 -0.02 -0.01 0.09 0.00 0.01 -0.07 0.01 8 1 0.03 0.21 0.02 -0.01 -0.09 0.00 0.01 0.07 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.02 10 1 0.00 0.00 0.00 0.05 -0.05 -0.07 -0.19 0.18 0.29 11 1 0.00 0.01 -0.03 -0.01 -0.02 0.04 0.09 0.28 -0.49 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.04 0.02 13 1 0.00 0.00 0.00 0.05 0.05 -0.07 -0.19 -0.18 0.29 14 1 0.00 0.01 0.02 -0.01 0.02 0.04 0.09 -0.28 -0.49 15 1 -0.08 0.08 0.26 0.07 -0.07 -0.22 0.02 -0.03 -0.06 16 1 0.08 0.08 -0.26 0.07 0.07 -0.22 0.02 0.03 -0.06 40 41 42 A A A Frequencies -- 3195.9507 3197.9135 3198.6128 Red. masses -- 1.0518 1.0549 1.0505 Frc consts -- 6.3295 6.3564 6.3322 IR Inten -- 2.2234 4.4453 40.6691 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 0.01 0.04 -0.02 0.01 0.02 -0.01 3 6 0.01 -0.03 -0.02 0.01 -0.04 -0.02 -0.01 0.02 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 -0.02 0.02 -0.02 -0.03 -0.02 0.02 0.03 6 1 -0.01 -0.01 0.02 0.02 0.02 -0.03 0.02 0.02 -0.03 7 1 -0.05 0.45 -0.06 -0.06 0.60 -0.09 0.04 -0.39 0.06 8 1 0.05 0.47 0.07 -0.06 -0.61 -0.09 -0.04 -0.34 -0.05 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 10 1 0.14 -0.14 -0.21 -0.03 0.03 0.04 0.19 -0.18 -0.27 11 1 -0.05 -0.16 0.29 0.01 0.02 -0.03 -0.06 -0.19 0.34 12 6 0.01 0.03 0.01 0.00 0.01 0.00 0.01 0.03 0.00 13 1 -0.14 -0.14 0.21 -0.05 -0.05 0.07 -0.18 -0.18 0.27 14 1 0.05 -0.16 -0.29 0.01 -0.04 -0.07 0.06 -0.19 -0.34 15 1 0.08 -0.11 -0.26 -0.08 0.13 0.29 -0.06 0.08 0.20 16 1 -0.07 -0.10 0.25 -0.08 -0.12 0.29 0.07 0.09 -0.22 ------------------- - 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 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 -- 412.38397 467.74721 735.37800 X 0.99964 -0.00031 -0.02693 Y 0.00031 1.00000 -0.00002 Z 0.02693 0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21003 0.18517 0.11778 Rotational constants (GHZ): 4.37636 3.85837 2.45417 1 imaginary frequencies ignored. Zero-point vibrational energy 371825.7 (Joules/Mol) 88.86847 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.66 354.86 391.84 560.52 607.19 (Kelvin) 728.04 905.85 986.07 1049.45 1175.03 1260.76 1318.20 1328.29 1350.22 1416.26 1428.00 1505.49 1566.11 1583.50 1584.20 1684.26 1738.53 1824.41 1947.69 1972.37 2004.30 2007.94 2135.31 2216.71 2431.23 2475.49 4524.56 4531.01 4533.12 4567.09 4567.55 4580.30 4585.77 4598.25 4601.08 4602.08 Zero-point correction= 0.141621 (Hartree/Particle) Thermal correction to Energy= 0.147799 Thermal correction to Enthalpy= 0.148743 Thermal correction to Gibbs Free Energy= 0.112360 Sum of electronic and zero-point Energies= 0.253276 Sum of electronic and thermal Energies= 0.259453 Sum of electronic and thermal Enthalpies= 0.260397 Sum of electronic and thermal Free Energies= 0.224015 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.745 23.887 76.574 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.968 17.925 10.991 Vibration 1 0.617 1.906 2.709 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.758 1.492 1.002 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208026D-51 -51.681882 -119.001931 Total V=0 0.287793D+14 13.459080 30.990678 Vib (Bot) 0.527913D-64 -64.277438 -148.004270 Vib (Bot) 1 0.137945D+01 0.139707 0.321687 Vib (Bot) 2 0.792562D+00 -0.100967 -0.232485 Vib (Bot) 3 0.708772D+00 -0.149494 -0.344222 Vib (Bot) 4 0.460966D+00 -0.336332 -0.774432 Vib (Bot) 5 0.415427D+00 -0.381505 -0.878447 Vib (Bot) 6 0.323065D+00 -0.490710 -1.129902 Vib (V=0) 0.730339D+01 0.863525 1.988339 Vib (V=0) 1 0.196727D+01 0.293865 0.676649 Vib (V=0) 2 0.143710D+01 0.157487 0.362626 Vib (V=0) 3 0.136739D+01 0.135891 0.312900 Vib (V=0) 4 0.118007D+01 0.071906 0.165570 Vib (V=0) 5 0.115006D+01 0.060721 0.139815 Vib (V=0) 6 0.109529D+01 0.039529 0.091020 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134821D+06 5.129758 11.811705 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011964 -0.000046179 0.000003654 2 6 0.000013593 0.000006119 -0.000039859 3 6 -0.000035544 -0.000006517 -0.000015016 4 6 -0.000007814 0.000039385 0.000007064 5 1 -0.000003616 -0.000003498 -0.000002735 6 1 -0.000003004 0.000000678 -0.000001578 7 1 -0.000000753 0.000020255 0.000002250 8 1 0.000002318 0.000004674 0.000006105 9 6 -0.000000565 0.000003370 -0.000004249 10 1 0.000009212 0.000003926 0.000002317 11 1 -0.000005398 0.000002461 -0.000010342 12 6 0.000004444 -0.000002315 0.000025013 13 1 0.000013905 0.000004263 0.000004005 14 1 0.000005287 -0.000006777 0.000005222 15 1 0.000015076 -0.000007543 0.000005232 16 1 0.000004820 -0.000012303 0.000012918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046179 RMS 0.000014237 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045378 RMS 0.000009328 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 --- -0.09589 0.00173 0.01117 0.01185 0.01222 Eigenvalues --- 0.01774 0.02022 0.02445 0.02948 0.03090 Eigenvalues --- 0.03323 0.03446 0.03589 0.04541 0.04689 Eigenvalues --- 0.04858 0.05282 0.05369 0.05526 0.06487 Eigenvalues --- 0.06679 0.06758 0.08097 0.10013 0.11567 Eigenvalues --- 0.11661 0.13405 0.15901 0.34583 0.34606 Eigenvalues --- 0.34659 0.34682 0.35459 0.36051 0.36507 Eigenvalues --- 0.36921 0.37148 0.37439 0.46862 0.60917 Eigenvalues --- 0.61223 0.72717 Eigenvectors required to have negative eigenvalues: R9 R5 D40 D42 R14 1 0.57800 0.57798 0.17509 -0.17506 -0.15637 D3 D24 D6 D25 R2 1 0.15253 -0.15251 0.14059 -0.14058 0.13469 Angle between quadratic step and forces= 60.14 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012342 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61126 0.00004 0.00000 0.00008 0.00008 2.61134 R2 2.64081 0.00005 0.00000 0.00004 0.00004 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 2.07658 0.00000 0.00000 0.00001 0.00001 2.07659 R5 4.00490 0.00002 0.00000 -0.00007 -0.00007 4.00483 R6 2.08016 0.00000 0.00000 -0.00001 -0.00001 2.08015 R7 2.61133 -0.00001 0.00000 0.00001 0.00001 2.61134 R8 2.07656 0.00002 0.00000 0.00003 0.00003 2.07659 R9 4.00497 0.00001 0.00000 -0.00014 -0.00014 4.00483 R10 2.08013 0.00000 0.00000 0.00001 0.00001 2.08015 R11 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R12 2.07909 0.00001 0.00000 0.00003 0.00003 2.07911 R13 2.07801 0.00000 0.00000 0.00000 0.00000 2.07801 R14 2.61326 0.00002 0.00000 0.00006 0.00006 2.61333 R15 2.07907 0.00001 0.00000 0.00004 0.00004 2.07911 R16 2.07800 0.00001 0.00000 0.00001 0.00001 2.07801 A1 2.11509 -0.00001 0.00000 -0.00002 -0.00002 2.11507 A2 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.06633 0.00000 0.00000 0.00002 0.00002 2.06635 A4 2.09445 0.00000 0.00000 -0.00007 -0.00007 2.09438 A5 1.73371 0.00000 0.00000 0.00009 0.00009 1.73379 A6 2.11596 0.00001 0.00000 0.00019 0.00019 2.11615 A7 1.77406 -0.00001 0.00000 -0.00014 -0.00014 1.77392 A8 2.00275 -0.00001 0.00000 -0.00011 -0.00011 2.00265 A9 1.55104 0.00000 0.00000 0.00003 0.00003 1.55107 A10 2.09421 0.00001 0.00000 0.00017 0.00017 2.09438 A11 1.73376 0.00000 0.00000 0.00004 0.00004 1.73379 A12 2.11631 -0.00001 0.00000 -0.00016 -0.00016 2.11615 A13 1.77388 0.00000 0.00000 0.00004 0.00004 1.77392 A14 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A15 1.55127 -0.00001 0.00000 -0.00020 -0.00020 1.55107 A16 2.11510 0.00000 0.00000 -0.00003 -0.00003 2.11507 A17 2.06632 0.00000 0.00000 0.00002 0.00002 2.06635 A18 2.08817 0.00000 0.00000 0.00003 0.00003 2.08820 A19 1.57369 0.00000 0.00000 0.00018 0.00018 1.57387 A20 1.58599 -0.00002 0.00000 -0.00021 -0.00021 1.58578 A21 1.91869 0.00002 0.00000 0.00015 0.00015 1.91884 A22 2.01198 0.00000 0.00000 0.00001 0.00001 2.01199 A23 2.09436 -0.00001 0.00000 -0.00012 -0.00012 2.09424 A24 2.09450 0.00001 0.00000 0.00005 0.00005 2.09455 A25 1.91900 -0.00001 0.00000 -0.00015 -0.00015 1.91884 A26 1.57366 0.00001 0.00000 0.00022 0.00022 1.57387 A27 1.58568 0.00001 0.00000 0.00010 0.00010 1.58578 A28 2.09433 0.00000 0.00000 -0.00009 -0.00009 2.09424 A29 2.09447 0.00000 0.00000 0.00008 0.00008 2.09455 A30 2.01205 0.00000 0.00000 -0.00005 -0.00005 2.01199 D1 2.95142 -0.00001 0.00000 -0.00017 -0.00017 2.95126 D2 1.04311 0.00000 0.00000 -0.00002 -0.00002 1.04308 D3 -0.60404 0.00000 0.00000 -0.00015 -0.00015 -0.60419 D4 -0.01100 -0.00001 0.00000 -0.00022 -0.00022 -0.01123 D5 -1.91932 0.00000 0.00000 -0.00008 -0.00008 -1.91940 D6 2.71672 0.00000 0.00000 -0.00021 -0.00021 2.71651 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -2.96462 0.00000 0.00000 -0.00005 -0.00005 -2.96467 D9 2.96451 0.00000 0.00000 0.00015 0.00015 2.96467 D10 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D11 -0.90466 -0.00001 0.00000 -0.00009 -0.00009 -0.90475 D12 -3.03748 0.00000 0.00000 -0.00004 -0.00004 -3.03753 D13 1.23355 0.00000 0.00000 0.00001 0.00001 1.23356 D14 -3.05936 0.00000 0.00000 0.00000 0.00000 -3.05936 D15 1.09100 0.00000 0.00000 0.00005 0.00005 1.09105 D16 -0.92115 0.00000 0.00000 0.00010 0.00010 -0.92105 D17 1.21577 0.00000 0.00000 0.00012 0.00012 1.21588 D18 -0.91706 0.00001 0.00000 0.00016 0.00016 -0.91690 D19 -2.92921 0.00001 0.00000 0.00021 0.00021 -2.92900 D20 -2.95116 0.00000 0.00000 -0.00010 -0.00010 -2.95126 D21 0.01119 0.00000 0.00000 0.00004 0.00004 0.01123 D22 -1.04312 0.00001 0.00000 0.00003 0.00003 -1.04308 D23 1.91922 0.00001 0.00000 0.00018 0.00018 1.91940 D24 0.60440 -0.00001 0.00000 -0.00021 -0.00021 0.60419 D25 -2.71644 -0.00001 0.00000 -0.00007 -0.00007 -2.71651 D26 3.03763 -0.00001 0.00000 -0.00011 -0.00011 3.03753 D27 -1.23347 0.00000 0.00000 -0.00009 -0.00009 -1.23356 D28 0.90484 0.00000 0.00000 -0.00009 -0.00009 0.90475 D29 -1.09115 0.00000 0.00000 0.00011 0.00011 -1.09105 D30 0.92093 0.00000 0.00000 0.00012 0.00012 0.92105 D31 3.05924 0.00001 0.00000 0.00012 0.00012 3.05936 D32 0.91681 0.00000 0.00000 0.00009 0.00009 0.91690 D33 2.92889 0.00000 0.00000 0.00010 0.00010 2.92900 D34 -1.21598 0.00001 0.00000 0.00010 0.00010 -1.21588 D35 -0.00012 0.00001 0.00000 0.00012 0.00012 0.00000 D36 1.78537 0.00001 0.00000 0.00025 0.00025 1.78562 D37 -1.80083 0.00001 0.00000 0.00006 0.00006 -1.80077 D38 -1.78547 0.00000 0.00000 -0.00015 -0.00015 -1.78562 D39 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D40 2.69701 0.00000 0.00000 -0.00022 -0.00022 2.69679 D41 1.80079 0.00000 0.00000 -0.00002 -0.00002 1.80077 D42 -2.69690 0.00000 0.00000 0.00011 0.00011 -2.69679 D43 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000398 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-2.281584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,5) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,8) 1.0989 -DE/DX = 0.0 ! ! R5 R(2,12) 2.1193 -DE/DX = 0.0 ! ! R6 R(2,15) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3819 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0989 -DE/DX = 0.0 ! ! R9 R(3,9) 2.1193 -DE/DX = 0.0 ! ! R10 R(3,16) 1.1008 -DE/DX = 0.0 ! ! R11 R(4,6) 1.1018 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,12) 1.3829 -DE/DX = 0.0 ! ! R15 R(12,13) 1.1002 -DE/DX = 0.0 ! ! R16 R(12,14) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,4) 121.1855 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.6444 -DE/DX = 0.0 ! ! A3 A(4,1,5) 118.392 -DE/DX = 0.0 ! ! A4 A(1,2,8) 120.0032 -DE/DX = 0.0 ! ! A5 A(1,2,12) 99.334 -DE/DX = 0.0 ! ! A6 A(1,2,15) 121.2355 -DE/DX = 0.0 ! ! A7 A(8,2,12) 101.6464 -DE/DX = 0.0 ! ! A8 A(8,2,15) 114.7492 -DE/DX = 0.0 ! ! A9 A(12,2,15) 88.8683 -DE/DX = 0.0 ! ! A10 A(4,3,7) 119.9893 -DE/DX = 0.0 ! ! A11 A(4,3,9) 99.337 -DE/DX = 0.0 ! ! A12 A(4,3,16) 121.2554 -DE/DX = 0.0 ! ! A13 A(7,3,9) 101.636 -DE/DX = 0.0 ! ! A14 A(7,3,16) 114.7419 -DE/DX = 0.0 ! ! A15 A(9,3,16) 88.8812 -DE/DX = 0.0 ! ! A16 A(1,4,3) 121.1863 -DE/DX = 0.0 ! ! A17 A(1,4,6) 118.3916 -DE/DX = 0.0 ! ! A18 A(3,4,6) 119.6433 -DE/DX = 0.0 ! ! A19 A(3,9,10) 90.1657 -DE/DX = 0.0 ! ! A20 A(3,9,11) 90.8704 -DE/DX = 0.0 ! ! A21 A(3,9,12) 109.9331 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2779 -DE/DX = 0.0 ! ! A23 A(10,9,12) 119.9977 -DE/DX = 0.0 ! ! A24 A(11,9,12) 120.0062 -DE/DX = 0.0 ! ! A25 A(2,12,9) 109.9504 -DE/DX = 0.0 ! ! A26 A(2,12,13) 90.1638 -DE/DX = 0.0 ! ! A27 A(2,12,14) 90.8525 -DE/DX = 0.0 ! ! A28 A(9,12,13) 119.9964 -DE/DX = 0.0 ! ! A29 A(9,12,14) 120.0045 -DE/DX = 0.0 ! ! A30 A(13,12,14) 115.2819 -DE/DX = 0.0 ! ! D1 D(4,1,2,8) 169.104 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 59.7657 -DE/DX = 0.0 ! ! D3 D(4,1,2,15) -34.6087 -DE/DX = 0.0 ! ! D4 D(5,1,2,8) -0.6305 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) -109.9688 -DE/DX = 0.0 ! ! D6 D(5,1,2,15) 155.6568 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -169.8601 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 169.8542 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0006 -DE/DX = 0.0 ! ! D11 D(1,2,12,9) -51.8331 -DE/DX = 0.0 ! ! D12 D(1,2,12,13) -174.0349 -DE/DX = 0.0 ! ! D13 D(1,2,12,14) 70.6774 -DE/DX = 0.0 ! ! D14 D(8,2,12,9) -175.2885 -DE/DX = 0.0 ! ! D15 D(8,2,12,13) 62.5096 -DE/DX = 0.0 ! ! D16 D(8,2,12,14) -52.778 -DE/DX = 0.0 ! ! D17 D(15,2,12,9) 69.6583 -DE/DX = 0.0 ! ! D18 D(15,2,12,13) -52.5435 -DE/DX = 0.0 ! ! D19 D(15,2,12,14) -167.8312 -DE/DX = 0.0 ! ! D20 D(7,3,4,1) -169.0887 -DE/DX = 0.0 ! ! D21 D(7,3,4,6) 0.641 -DE/DX = 0.0 ! ! D22 D(9,3,4,1) -59.7663 -DE/DX = 0.0 ! ! D23 D(9,3,4,6) 109.9634 -DE/DX = 0.0 ! ! D24 D(16,3,4,1) 34.6295 -DE/DX = 0.0 ! ! D25 D(16,3,4,6) -155.6407 -DE/DX = 0.0 ! ! D26 D(4,3,9,10) 174.0435 -DE/DX = 0.0 ! ! D27 D(4,3,9,11) -70.6726 -DE/DX = 0.0 ! ! D28 D(4,3,9,12) 51.8434 -DE/DX = 0.0 ! ! D29 D(7,3,9,10) -62.5184 -DE/DX = 0.0 ! ! D30 D(7,3,9,11) 52.7655 -DE/DX = 0.0 ! ! D31 D(7,3,9,12) 175.2815 -DE/DX = 0.0 ! ! D32 D(16,3,9,10) 52.5293 -DE/DX = 0.0 ! ! D33 D(16,3,9,11) 167.8132 -DE/DX = 0.0 ! ! D34 D(16,3,9,12) -69.6708 -DE/DX = 0.0 ! ! D35 D(3,9,12,2) -0.007 -DE/DX = 0.0 ! ! D36 D(3,9,12,13) 102.2944 -DE/DX = 0.0 ! ! D37 D(3,9,12,14) -103.1798 -DE/DX = 0.0 ! ! D38 D(10,9,12,2) -102.2999 -DE/DX = 0.0 ! ! D39 D(10,9,12,13) 0.0015 -DE/DX = 0.0 ! ! D40 D(10,9,12,14) 154.5273 -DE/DX = 0.0 ! ! D41 D(11,9,12,2) 103.1775 -DE/DX = 0.0 ! ! D42 D(11,9,12,13) -154.5211 -DE/DX = 0.0 ! ! D43 D(11,9,12,14) 0.0047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-287|Freq|RAM1|ZDO|C6H10|NIK13|11-Mar-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq||nik13 Transition States Bii bdene-eene Opt+Freq TSBerny FC semiAM1 NoEigen logMOs||0,1|C,0.1864837607,0.5161143382,-0.0377956769|C,1.5677584703,0 .5096563543,0.0004535198|C,0.1155571309,2.9362029284,-0.0593944036|C,- 0.5309940783,1.7149594756,-0.0674185247|H,-0.3676225138,-0.422199536,0 .1252674344|H,-1.6230874566,1.6755680764,0.0734232074|H,-0.457982873,3 .8603095502,0.0974343558|H,2.1074865113,-0.4258752154,0.2029709409|C,1 .1565279226,2.7620799169,1.7784466899|H,1.6773125233,3.7100425797,1.57 69522463|H,0.2152342631,2.8534954728,2.3395281983|C,1.8665669691,1.575 7599719,1.8075452655|H,2.9522071162,1.5799930084,1.6292228366|H,1.4899 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 00:02:36 2016.