Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 17292. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Dec-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_ opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -2.98074 -0.90346 0. C -1.46564 -0.90346 0. C -0.91371 0.50761 0. C -3.53129 -0.09781 1.15888 H 0.20489 0.47362 0.06271 H -1.09309 -1.4491 0.90656 H -1.09034 -1.45332 -0.90191 H -3.35343 -0.47043 -0.96539 H -3.35634 -1.95768 0.0635 H -3.26529 -0.60353 2.12419 H -4.64984 -0.06275 1.09394 H -1.18232 1.01325 -0.96455 C -2.97849 1.31281 1.16017 H -3.58019 2.19541 1.09783 C -1.46337 1.31215 1.16066 H -0.90275 1.80043 1.9302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 estimate D2E/DX2 ! ! R2 R(1,4) 1.515 estimate D2E/DX2 ! ! R3 R(1,8) 1.1218 estimate D2E/DX2 ! ! R4 R(1,9) 1.1209 estimate D2E/DX2 ! ! R5 R(2,3) 1.5152 estimate D2E/DX2 ! ! R6 R(2,6) 1.1218 estimate D2E/DX2 ! ! R7 R(2,7) 1.121 estimate D2E/DX2 ! ! R8 R(3,5) 1.1209 estimate D2E/DX2 ! ! R9 R(3,12) 1.1217 estimate D2E/DX2 ! ! R10 R(3,15) 1.5154 estimate D2E/DX2 ! ! R11 R(4,10) 1.1218 estimate D2E/DX2 ! ! R12 R(4,11) 1.121 estimate D2E/DX2 ! ! R13 R(4,13) 1.5151 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.5151 estimate D2E/DX2 ! ! R16 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,4) 111.3094 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4042 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.5772 estimate D2E/DX2 ! ! A4 A(4,1,8) 109.4074 estimate D2E/DX2 ! ! A5 A(4,1,9) 109.5749 estimate D2E/DX2 ! ! A6 A(8,1,9) 107.4863 estimate D2E/DX2 ! ! A7 A(1,2,3) 111.3625 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.3968 estimate D2E/DX2 ! ! A9 A(1,2,7) 109.5595 estimate D2E/DX2 ! ! A10 A(3,2,6) 109.3908 estimate D2E/DX2 ! ! A11 A(3,2,7) 109.5638 estimate D2E/DX2 ! ! A12 A(6,2,7) 107.4839 estimate D2E/DX2 ! ! A13 A(2,3,5) 109.59 estimate D2E/DX2 ! ! A14 A(2,3,12) 109.4252 estimate D2E/DX2 ! ! A15 A(2,3,15) 111.2413 estimate D2E/DX2 ! ! A16 A(5,3,12) 107.5042 estimate D2E/DX2 ! ! A17 A(5,3,15) 109.586 estimate D2E/DX2 ! ! A18 A(12,3,15) 109.4158 estimate D2E/DX2 ! ! A19 A(1,4,10) 109.4108 estimate D2E/DX2 ! ! A20 A(1,4,11) 109.5686 estimate D2E/DX2 ! ! A21 A(1,4,13) 111.2962 estimate D2E/DX2 ! ! A22 A(10,4,11) 107.4917 estimate D2E/DX2 ! ! A23 A(10,4,13) 109.42 estimate D2E/DX2 ! ! A24 A(11,4,13) 109.5728 estimate D2E/DX2 ! ! A25 A(4,13,14) 124.247 estimate D2E/DX2 ! ! A26 A(4,13,15) 111.3744 estimate D2E/DX2 ! ! A27 A(14,13,15) 124.2436 estimate D2E/DX2 ! ! A28 A(3,15,13) 111.2657 estimate D2E/DX2 ! ! A29 A(3,15,16) 127.0889 estimate D2E/DX2 ! ! A30 A(13,15,16) 121.5993 estimate D2E/DX2 ! ! D1 D(4,1,2,3) -55.1928 estimate D2E/DX2 ! ! D2 D(4,1,2,6) 65.8497 estimate D2E/DX2 ! ! D3 D(4,1,2,7) -176.5618 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 65.8411 estimate D2E/DX2 ! ! D5 D(8,1,2,6) -173.1163 estimate D2E/DX2 ! ! D6 D(8,1,2,7) -55.5279 estimate D2E/DX2 ! ! D7 D(9,1,2,3) -176.5529 estimate D2E/DX2 ! ! D8 D(9,1,2,6) -55.5104 estimate D2E/DX2 ! ! D9 D(9,1,2,7) 62.0781 estimate D2E/DX2 ! ! D10 D(2,1,4,10) -65.9633 estimate D2E/DX2 ! ! D11 D(2,1,4,11) 176.4253 estimate D2E/DX2 ! ! D12 D(2,1,4,13) 55.0823 estimate D2E/DX2 ! ! D13 D(8,1,4,10) 173.0046 estimate D2E/DX2 ! ! D14 D(8,1,4,11) 55.3933 estimate D2E/DX2 ! ! D15 D(8,1,4,13) -65.9498 estimate D2E/DX2 ! ! D16 D(9,1,4,10) 55.3981 estimate D2E/DX2 ! ! D17 D(9,1,4,11) -62.2133 estimate D2E/DX2 ! ! D18 D(9,1,4,13) 176.4437 estimate D2E/DX2 ! ! D19 D(1,2,3,5) 176.5953 estimate D2E/DX2 ! ! D20 D(1,2,3,12) -65.7573 estimate D2E/DX2 ! ! D21 D(1,2,3,15) 55.2571 estimate D2E/DX2 ! ! D22 D(6,2,3,5) 55.5492 estimate D2E/DX2 ! ! D23 D(6,2,3,12) 173.1966 estimate D2E/DX2 ! ! D24 D(6,2,3,15) -65.7889 estimate D2E/DX2 ! ! D25 D(7,2,3,5) -62.0382 estimate D2E/DX2 ! ! D26 D(7,2,3,12) 55.6092 estimate D2E/DX2 ! ! D27 D(7,2,3,15) 176.6237 estimate D2E/DX2 ! ! D28 D(2,3,15,13) -55.2366 estimate D2E/DX2 ! ! D29 D(2,3,15,16) 122.3057 estimate D2E/DX2 ! ! D30 D(5,3,15,13) -176.5771 estimate D2E/DX2 ! ! D31 D(5,3,15,16) 0.9653 estimate D2E/DX2 ! ! D32 D(12,3,15,13) 65.7833 estimate D2E/DX2 ! ! D33 D(12,3,15,16) -116.6743 estimate D2E/DX2 ! ! D34 D(1,4,13,14) 120.7725 estimate D2E/DX2 ! ! D35 D(1,4,13,15) -55.1527 estimate D2E/DX2 ! ! D36 D(10,4,13,14) -118.1873 estimate D2E/DX2 ! ! D37 D(10,4,13,15) 65.8876 estimate D2E/DX2 ! ! D38 D(11,4,13,14) -0.5681 estimate D2E/DX2 ! ! D39 D(11,4,13,15) -176.4932 estimate D2E/DX2 ! ! D40 D(4,13,15,3) 55.2381 estimate D2E/DX2 ! ! D41 D(4,13,15,16) -122.4603 estimate D2E/DX2 ! ! D42 D(14,13,15,3) -120.6872 estimate D2E/DX2 ! ! D43 D(14,13,15,16) 61.6144 estimate D2E/DX2 ! -------------------------------------------------------------------------------- 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.980743 -0.903464 0.000000 2 6 0 -1.465637 -0.903464 0.000000 3 6 0 -0.913706 0.507614 0.000000 4 6 0 -3.531294 -0.097809 1.158876 5 1 0 0.204893 0.473623 0.062714 6 1 0 -1.093088 -1.449098 0.906562 7 1 0 -1.090343 -1.453323 -0.901910 8 1 0 -3.353431 -0.470435 -0.965385 9 1 0 -3.356340 -1.957684 0.063502 10 1 0 -3.265290 -0.603531 2.124191 11 1 0 -4.649842 -0.062748 1.093938 12 1 0 -1.182324 1.013247 -0.964546 13 6 0 -2.978494 1.312812 1.160172 14 1 0 -3.580191 2.195407 1.097826 15 6 0 -1.463369 1.312151 1.160661 16 1 0 -0.902750 1.800434 1.930197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515106 0.000000 3 C 2.502755 1.515180 0.000000 4 C 1.514985 2.501802 2.925970 0.000000 5 H 3.471106 2.165865 1.120871 3.935378 0.000000 6 H 2.163981 1.121768 2.163967 2.799016 2.468540 7 H 2.165502 1.120996 2.165621 3.470230 2.514211 8 H 1.121775 2.164081 2.800144 2.164017 3.822290 9 H 1.120931 2.165680 3.471050 2.165546 4.312034 10 H 2.164050 2.800160 3.358091 1.121760 4.177573 11 H 2.165501 3.470254 3.934555 1.120980 4.991950 12 H 2.799722 2.164347 1.121681 3.355745 1.808543 13 C 2.501576 2.923459 2.501538 1.515071 3.470246 14 H 3.341790 3.908908 3.341259 2.294549 4.285191 15 C 2.925493 2.501217 1.515435 2.502859 2.166037 16 H 3.918518 3.369506 2.323180 3.332792 2.544562 6 7 8 9 10 6 H 0.000000 7 H 1.808479 0.000000 8 H 3.093722 2.468130 0.000000 9 H 2.468141 2.514188 1.808460 0.000000 10 H 2.629841 3.822280 3.093697 2.467480 0.000000 11 H 3.821986 4.311281 2.467327 2.515100 1.808550 12 H 3.093889 2.469079 2.629642 3.822258 4.061159 13 C 3.353688 3.933039 2.799739 3.470100 2.164245 14 H 4.416410 4.848868 3.378605 4.285802 2.997772 15 C 2.797529 3.470042 3.357085 3.934326 2.800919 16 H 3.412260 4.317749 4.421208 4.860875 3.376133 11 12 13 14 15 11 H 0.000000 12 H 4.173584 0.000000 13 C 2.165631 2.798284 0.000000 14 H 2.498686 3.376485 1.070000 0.000000 15 C 3.471082 2.164448 1.515125 2.294564 0.000000 16 H 4.267490 3.012866 2.267030 2.831525 1.070000 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 0.719684 -1.190240 0.223520 2 6 0 -0.727659 -1.185236 -0.224498 3 6 0 -1.444148 0.067304 0.237623 4 6 0 1.442996 0.058590 -0.237374 5 1 0 -2.491630 0.069907 -0.161284 6 1 0 -0.771436 -1.247901 -1.343658 7 1 0 -1.250132 -2.088945 0.184115 8 1 0 0.763192 -1.254619 1.342601 9 1 0 1.236603 -2.096494 -0.186338 10 1 0 1.511131 0.058152 -1.357063 11 1 0 2.489700 0.055906 0.163874 12 1 0 -1.509571 0.068011 1.357394 13 6 0 0.726080 1.311328 0.223190 14 1 0 1.166068 2.062768 0.845001 15 6 0 -0.721063 1.315972 -0.225540 16 1 0 -1.119274 2.106906 -0.826167 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6486990 4.5191050 2.5882881 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.360005334173 -2.249227746262 0.422392241513 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.375076055700 -2.239771709330 -0.424239145804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.729043312773 0.127186907484 0.449041676117 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.726867931864 0.110718171682 -0.448571834215 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.708497518681 0.132104625563 -0.304783169509 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.457802999018 -2.358190402269 -2.539146305170 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.362407643106 -3.947533810369 0.347926554011 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.442224146668 -2.370885888082 2.537147822576 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.336840169829 -3.961799522567 -0.352128602429 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 2.855624034993 0.109890610054 -2.564477330459 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 4.704851220078 0.105647149158 0.309677241815 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 24 - 24 -2.852675041616 0.128521902378 2.565103525889 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 25 - 28 1.372093249456 2.478050657993 0.421768095693 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 29 - 29 2.203549677214 3.898066954262 1.596819606580 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 30 - 33 -1.362611369285 2.486827498118 -0.426209476675 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.115120712765 3.981475703766 -1.561228683071 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.1121680612 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.655629939462E-01 A.U. after 13 cycles NFock= 12 Conv=0.65D-08 -V/T= 1.0031 ********************************************************************** 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 -- -1.06858 -0.94013 -0.90691 -0.75850 -0.74672 Alpha occ. eigenvalues -- -0.67527 -0.60056 -0.54805 -0.53437 -0.49193 Alpha occ. eigenvalues -- -0.48423 -0.48226 -0.46441 -0.42207 -0.41624 Alpha occ. eigenvalues -- -0.40094 -0.29156 Alpha virt. eigenvalues -- 0.01278 0.15597 0.16075 0.16673 0.17675 Alpha virt. eigenvalues -- 0.17908 0.19004 0.21003 0.21077 0.21916 Alpha virt. eigenvalues -- 0.22099 0.23251 0.23421 0.23729 0.23783 Alpha virt. eigenvalues -- 0.24400 0.24503 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06858 -0.94013 -0.90691 -0.75850 -0.74672 1 1 C 1S 0.42164 0.24626 -0.33661 -0.17238 -0.34029 2 1PX -0.06090 0.16416 0.08367 0.16050 -0.17759 3 1PY 0.07752 0.08095 0.10615 0.15722 0.05741 4 1PZ -0.04033 -0.02038 0.01624 -0.02376 -0.07953 5 2 C 1S 0.42152 -0.25236 -0.33161 -0.15320 0.35124 6 1PX 0.06147 0.16249 -0.08623 -0.16970 -0.16660 7 1PY 0.07694 -0.08072 0.10809 0.15522 -0.06782 8 1PZ 0.04046 -0.02096 -0.01571 0.02125 -0.08172 9 3 C 1S 0.35702 -0.47000 0.13859 0.34434 -0.10179 10 1PX 0.09428 0.01489 0.01764 -0.15674 0.02309 11 1PY -0.04057 0.02308 0.19798 -0.03869 -0.26790 12 1PZ -0.03162 0.02715 -0.00526 0.05085 -0.03716 13 4 C 1S 0.35774 0.47072 0.13061 0.34753 0.07729 14 1PX -0.09453 0.01482 -0.01671 0.15688 0.01461 15 1PY -0.03964 -0.01950 0.19942 -0.02228 0.27098 16 1PZ 0.03190 0.02769 0.00536 -0.05023 -0.03168 17 5 H 1S 0.12584 -0.22263 0.05559 0.22760 -0.05189 18 6 H 1S 0.16957 -0.10075 -0.13878 -0.07984 0.20996 19 7 H 1S 0.15550 -0.12249 -0.17555 -0.09117 0.21797 20 8 H 1S 0.16967 0.09833 -0.14079 -0.09018 -0.20391 21 9 H 1S 0.15553 0.11947 -0.17806 -0.10329 -0.21111 22 10 H 1S 0.14607 0.19477 0.05479 0.18699 0.05657 23 11 H 1S 0.12631 0.22320 0.05208 0.22925 0.03677 24 12 H 1S 0.14602 -0.19470 0.05855 0.18554 -0.07106 25 13 C 1S 0.25207 0.19533 0.45382 -0.26143 0.30710 26 1PX -0.03070 0.13266 -0.08428 0.19233 0.17637 27 1PY -0.10254 -0.08865 0.00509 -0.17030 0.01663 28 1PZ -0.03402 -0.02060 -0.03737 -0.01666 0.02378 29 14 H 1S 0.07577 0.08541 0.19564 -0.15904 0.20975 30 15 C 1S 0.25090 -0.18814 0.45663 -0.28638 -0.29022 31 1PX 0.03097 0.13268 0.08329 -0.18058 0.18282 32 1PY -0.10232 0.08842 0.00483 -0.17497 -0.00774 33 1PZ 0.03474 -0.02151 0.03867 0.02169 0.01868 34 16 H 1S 0.07427 -0.07831 0.19848 -0.18423 -0.19397 6 7 8 9 10 O O O O O Eigenvalues -- -0.67527 -0.60056 -0.54805 -0.53437 -0.49193 1 1 C 1S 0.15374 0.00596 -0.08138 0.03093 -0.09017 2 1PX 0.00172 0.18356 -0.14507 0.06793 0.01117 3 1PY -0.05085 -0.26219 0.12542 0.23321 -0.01545 4 1PZ 0.25837 0.04765 0.36614 0.23180 -0.08267 5 2 C 1S -0.15103 0.00675 0.07870 0.03807 0.08853 6 1PX 0.00600 -0.18592 -0.14552 -0.07769 0.03668 7 1PY 0.04571 -0.26192 -0.13078 0.22394 -0.01300 8 1PZ 0.25661 -0.04731 0.38338 -0.20298 -0.08320 9 3 C 1S 0.16298 0.00983 -0.09430 -0.02338 -0.00165 10 1PX -0.05623 -0.33538 0.12526 0.03619 0.42158 11 1PY -0.06563 -0.00428 -0.14290 -0.02284 0.19555 12 1PZ 0.24207 -0.03522 0.14824 -0.43569 0.16854 13 4 C 1S -0.17096 0.00952 0.09931 -0.01562 0.00054 14 1PX -0.05824 0.33540 0.12751 -0.02061 0.42101 15 1PY 0.06962 -0.00628 0.13117 -0.01748 -0.15659 16 1PZ 0.24656 0.03597 0.11286 0.44180 0.16658 17 5 H 1S 0.05339 0.22593 -0.16558 0.07417 -0.34421 18 6 H 1S -0.23358 0.05270 -0.21805 0.14853 0.10180 19 7 H 1S -0.03645 0.19364 0.25998 -0.13834 0.01779 20 8 H 1S 0.23601 0.05277 0.20542 0.16439 -0.10176 21 9 H 1S 0.03850 0.19230 -0.25364 -0.15890 -0.01031 22 10 H 1S -0.23555 -0.00125 -0.02778 -0.31505 -0.10496 23 11 H 1S -0.05693 0.22593 0.16015 0.09068 0.34337 24 12 H 1S 0.22911 -0.00112 0.05454 -0.31507 0.10712 25 13 C 1S 0.26728 0.03669 -0.12410 -0.01037 -0.10261 26 1PX 0.10730 0.18311 -0.03346 0.15436 -0.07237 27 1PY 0.09081 0.27233 -0.17581 -0.08971 0.14444 28 1PZ 0.19871 0.12846 -0.13849 0.10827 0.23515 29 14 H 1S 0.27183 0.24609 -0.22309 0.03661 0.09070 30 15 C 1S -0.26232 0.04283 0.11894 0.00773 0.10530 31 1PX 0.10123 -0.18175 -0.00961 -0.16080 -0.10009 32 1PY -0.09070 0.27979 0.18895 -0.07710 -0.16742 33 1PZ 0.19269 -0.12933 -0.12624 -0.11752 0.23687 34 16 H 1S -0.26309 0.25285 0.21755 0.05172 -0.09533 11 12 13 14 15 O O O O O Eigenvalues -- -0.48423 -0.48226 -0.46441 -0.42207 -0.41624 1 1 C 1S -0.04131 -0.03838 -0.00292 0.00699 -0.00924 2 1PX -0.02215 0.45632 0.06021 -0.03714 -0.09035 3 1PY -0.34067 -0.02364 0.32045 0.29524 0.05865 4 1PZ 0.13254 0.08589 -0.18738 0.12704 0.44970 5 2 C 1S -0.04658 -0.03488 0.00096 -0.00599 -0.00980 6 1PX 0.01143 -0.45287 0.05918 -0.05834 0.08605 7 1PY -0.33771 -0.01530 -0.33227 -0.29494 0.03174 8 1PZ -0.10664 -0.09580 -0.19709 0.17290 -0.43504 9 3 C 1S -0.01065 -0.01010 -0.07539 -0.03952 -0.03003 10 1PX -0.04533 -0.00362 -0.25568 -0.06959 -0.09902 11 1PY 0.38305 -0.20482 0.16167 0.27610 0.06843 12 1PZ -0.09918 -0.05271 0.33334 -0.24068 0.21186 13 4 C 1S -0.00880 -0.01191 0.07572 0.04067 -0.02721 14 1PX 0.02770 0.02527 -0.25520 -0.08565 0.09431 15 1PY 0.39870 -0.21153 -0.14353 -0.29254 0.03977 16 1PZ 0.06966 0.06421 0.33872 -0.22596 -0.23701 17 5 H 1S 0.05358 0.01022 0.05974 0.10311 0.00101 18 6 H 1S 0.06898 0.06713 0.15984 -0.12718 0.35946 19 7 H 1S 0.15292 0.12853 0.13581 0.27367 -0.19217 20 8 H 1S 0.09061 0.05866 -0.15343 0.08985 0.37038 21 9 H 1S 0.14707 0.13415 -0.13226 -0.25184 -0.21680 22 10 H 1S -0.05226 -0.05328 -0.23072 0.19769 0.19644 23 11 H 1S 0.03265 0.02872 -0.05658 -0.10994 -0.00913 24 12 H 1S -0.07410 -0.04511 0.22688 -0.21109 0.17490 25 13 C 1S 0.05134 0.04536 0.00913 -0.03032 -0.03216 26 1PX 0.04612 -0.41176 -0.03509 -0.08831 -0.08316 27 1PY -0.33592 -0.00883 -0.19147 0.19351 0.11450 28 1PZ -0.14004 -0.11253 0.07533 0.19822 -0.03635 29 14 H 1S -0.19705 -0.15802 -0.08237 0.16140 0.00134 30 15 C 1S 0.05042 0.03965 -0.00983 0.03660 -0.03209 31 1PX -0.04561 0.41020 -0.03358 -0.09708 0.07581 32 1PY -0.33388 -0.02671 0.17596 -0.19524 0.09101 33 1PZ 0.11422 0.12796 0.08287 0.18783 0.05805 34 16 H 1S -0.19425 -0.16629 0.07299 -0.15541 -0.01549 16 17 18 19 20 O O V V V Eigenvalues -- -0.40094 -0.29156 0.01278 0.15597 0.16075 1 1 C 1S -0.02702 -0.03396 0.05721 -0.07921 0.09506 2 1PX 0.35181 -0.04610 0.04990 0.55166 0.11110 3 1PY -0.01593 -0.12932 0.08437 0.14457 0.34531 4 1PZ 0.08979 0.02099 -0.02870 0.06100 -0.08137 5 2 C 1S -0.02702 0.03351 0.05700 0.07566 0.10024 6 1PX -0.35177 -0.04485 -0.04885 0.55371 -0.10179 7 1PY -0.00949 0.12823 0.08385 -0.15525 0.35082 8 1PZ -0.09139 0.02067 0.02863 0.05771 0.08674 9 3 C 1S 0.01310 -0.04586 0.02278 0.10525 -0.06173 10 1PX 0.32543 -0.03654 0.03283 0.22973 -0.05472 11 1PY 0.02798 -0.13894 0.07871 -0.13490 0.46943 12 1PZ 0.13207 -0.07603 -0.03917 -0.07547 0.03263 13 4 C 1S 0.01287 0.04689 0.02201 -0.09990 -0.06320 14 1PX -0.32610 -0.03600 -0.03161 0.22349 0.06154 15 1PY 0.03497 0.14153 0.07747 0.13091 0.45832 16 1PZ -0.12931 -0.07471 0.03871 -0.07175 -0.03336 17 5 H 1S -0.29843 0.03802 -0.01233 0.18084 0.00626 18 6 H 1S 0.08043 -0.00799 -0.00616 0.01534 0.01663 19 7 H 1S 0.10840 -0.06397 0.00362 0.09013 0.19490 20 8 H 1S 0.07940 0.00803 -0.00609 -0.01632 0.01445 21 9 H 1S 0.11186 0.06438 0.00326 -0.09116 0.19250 22 10 H 1S 0.10454 0.11591 -0.09434 0.00250 0.00812 23 11 H 1S -0.29827 -0.03710 -0.01221 -0.17859 0.00238 24 12 H 1S 0.10795 -0.11725 -0.09485 -0.00335 0.00684 25 13 C 1S -0.01259 -0.01597 0.00614 -0.01309 -0.12205 26 1PX 0.31477 -0.18104 0.20187 0.15869 -0.14698 27 1PY -0.05898 -0.35005 0.30135 -0.06999 0.15226 28 1PZ 0.08730 0.52018 -0.57555 0.05354 0.16072 29 14 H 1S 0.11622 -0.07234 -0.07697 -0.05065 -0.04479 30 15 C 1S -0.00709 0.01130 -0.00213 0.00553 -0.13456 31 1PX -0.31411 -0.17569 -0.19865 0.16303 0.15130 32 1PY -0.04655 0.34597 0.29526 0.06599 0.15344 33 1PZ -0.09331 0.52548 0.57921 0.05782 -0.15979 34 16 H 1S 0.12017 0.07311 -0.07273 0.05924 -0.03586 21 22 23 24 25 V V V V V Eigenvalues -- 0.16673 0.17675 0.17908 0.19004 0.21003 1 1 C 1S 0.09257 -0.09089 0.22720 0.03760 -0.07650 2 1PX 0.08639 -0.11503 -0.22706 0.04532 0.02547 3 1PY 0.22127 -0.18168 0.20553 0.00886 -0.02522 4 1PZ -0.09465 0.09768 -0.31625 -0.18452 -0.08682 5 2 C 1S -0.08484 -0.12837 -0.21305 -0.03293 -0.06338 6 1PX 0.07849 0.07755 -0.24134 0.04196 -0.00258 7 1PY -0.20501 -0.21811 -0.17263 -0.00548 0.00282 8 1PZ -0.08734 -0.14825 -0.30014 -0.17894 0.07449 9 3 C 1S -0.03765 0.23782 0.06846 0.12575 -0.01553 10 1PX -0.10596 0.35888 0.12360 0.08655 0.25124 11 1PY -0.44385 0.06715 -0.12945 0.08851 0.01168 12 1PZ 0.01870 -0.26233 -0.11954 -0.22382 0.32693 13 4 C 1S 0.02485 0.22203 -0.09791 -0.13363 -0.00885 14 1PX -0.08427 -0.34281 0.16804 0.10481 -0.28209 15 1PY 0.44770 0.09936 0.12614 -0.09794 0.01584 16 1PZ 0.00910 0.23872 -0.15498 -0.22992 -0.33685 17 5 H 1S -0.09259 0.07667 0.02311 -0.12556 0.36459 18 6 H 1S -0.04195 -0.08657 -0.20564 -0.18573 0.12580 19 7 H 1S -0.04691 0.01838 0.03463 0.13468 0.01314 20 8 H 1S 0.04512 -0.05283 0.21502 0.18863 0.14673 21 9 H 1S 0.04931 0.01513 -0.03207 -0.13986 -0.01387 22 10 H 1S -0.01738 0.11182 -0.10935 -0.16105 -0.33910 23 11 H 1S 0.08506 0.08477 -0.02968 0.11594 0.39155 24 12 H 1S 0.01773 0.12633 0.08882 0.15961 -0.32443 25 13 C 1S -0.08977 -0.21288 -0.15408 0.41941 -0.09722 26 1PX -0.35191 -0.15323 0.32838 -0.26657 -0.04295 27 1PY 0.26326 0.27778 -0.07695 -0.12920 -0.05342 28 1PZ 0.00746 0.06982 0.09657 -0.09597 -0.02723 29 14 H 1S 0.04452 0.00879 -0.00742 -0.12502 0.15348 30 15 C 1S 0.11009 -0.21715 0.16807 -0.40263 -0.08145 31 1PX -0.36557 0.16792 0.31767 -0.27976 0.03066 32 1PY -0.25820 0.26260 0.03290 0.12010 -0.05645 33 1PZ -0.00316 -0.05575 0.11254 -0.10027 0.02243 34 16 H 1S -0.06532 0.02924 0.02205 0.11503 0.13446 26 27 28 29 30 V V V V V Eigenvalues -- 0.21077 0.21916 0.22099 0.23251 0.23421 1 1 C 1S -0.12322 -0.12480 0.01892 -0.22411 0.01266 2 1PX 0.18900 -0.17650 -0.01802 -0.05948 -0.02989 3 1PY -0.29976 0.22204 -0.15929 0.04149 -0.01496 4 1PZ -0.12886 0.33573 -0.21124 -0.08029 0.16972 5 2 C 1S 0.12519 -0.12826 -0.03218 0.19907 0.16848 6 1PX 0.19782 0.17344 -0.00030 -0.07550 0.00565 7 1PY 0.30434 0.19848 0.17752 -0.03246 -0.05175 8 1PZ -0.14630 -0.31241 -0.23911 -0.00732 -0.20011 9 3 C 1S -0.12442 -0.11789 0.00178 -0.36722 0.25437 10 1PX -0.24807 0.04120 0.11435 0.24839 -0.12084 11 1PY -0.00032 -0.13159 -0.02302 0.03346 0.05726 12 1PZ -0.09815 0.00372 0.36010 -0.03121 0.13575 13 4 C 1S 0.12232 -0.12251 -0.00919 0.21520 0.37986 14 1PX -0.23043 -0.04259 0.11013 0.15892 0.19196 15 1PY 0.00044 -0.13226 0.00675 -0.05103 0.02990 16 1PZ -0.05865 -0.03138 0.35061 0.02059 -0.12896 17 5 H 1S -0.16410 0.11126 0.22171 0.41385 -0.20106 18 6 H 1S -0.22962 -0.20830 -0.20368 -0.14397 -0.26115 19 7 H 1S 0.28511 0.41204 0.23712 -0.18283 -0.06215 20 8 H 1S 0.20921 -0.23238 0.18673 0.21410 -0.13219 21 9 H 1S -0.27216 0.43699 -0.19922 0.16974 0.06150 22 10 H 1S -0.14206 0.05485 0.33488 -0.12354 -0.34752 23 11 H 1S 0.13417 0.12530 -0.21070 -0.26835 -0.33844 24 12 H 1S 0.18404 0.07804 -0.33786 0.26419 -0.27203 25 13 C 1S -0.22219 0.02039 0.07348 -0.01260 -0.14326 26 1PX 0.05883 0.04431 -0.05668 -0.12283 -0.15144 27 1PY 0.00021 -0.09753 0.11404 -0.04955 -0.05474 28 1PZ 0.01179 -0.08474 0.00056 -0.07359 -0.05834 29 14 H 1S 0.16389 0.07374 -0.11450 0.12837 0.23723 30 15 C 1S 0.22525 0.01844 -0.06191 0.08767 -0.12548 31 1PX 0.06075 -0.05167 -0.06949 -0.18062 0.07831 32 1PY 0.01037 -0.08244 -0.11908 0.09229 -0.03851 33 1PZ 0.01532 0.07814 -0.00137 -0.10409 0.01810 34 16 H 1S -0.17384 0.06143 0.10700 -0.24900 0.16194 31 32 33 34 V V V V Eigenvalues -- 0.23729 0.23783 0.24400 0.24503 1 1 C 1S 0.43370 -0.30082 0.05711 -0.02272 2 1PX -0.02486 -0.16634 0.06107 -0.00461 3 1PY -0.17669 0.04928 0.01789 -0.08339 4 1PZ 0.11109 -0.19275 -0.09844 0.02409 5 2 C 1S -0.32827 -0.39087 0.03361 0.04562 6 1PX -0.06305 0.15038 -0.05821 -0.03039 7 1PY 0.15042 0.09244 -0.00968 0.08764 8 1PZ 0.02861 0.21103 0.07892 0.05691 9 3 C 1S -0.12895 0.13674 -0.11435 -0.29205 10 1PX 0.15872 -0.05950 -0.01288 -0.03889 11 1PY -0.05307 -0.08362 0.05451 -0.00369 12 1PZ -0.03440 -0.08275 -0.12784 -0.11241 13 4 C 1S 0.13660 0.19658 -0.20105 0.21503 14 1PX 0.15225 0.11212 0.04282 -0.02543 15 1PY 0.07862 -0.06824 0.05598 0.02105 16 1PZ -0.08008 0.06514 0.17369 -0.05703 17 5 H 1S 0.17684 -0.15915 0.01470 0.10240 18 6 H 1S 0.24083 0.42300 0.03316 0.01918 19 7 H 1S 0.26427 0.27355 -0.06937 -0.00782 20 8 H 1S -0.37335 0.34888 0.03573 -0.01073 21 9 H 1S -0.32934 0.20357 -0.07548 -0.02234 22 10 H 1S -0.15470 -0.08937 0.25331 -0.17345 23 11 H 1S -0.16007 -0.22699 0.02763 -0.08538 24 12 H 1S 0.11772 -0.03543 0.16520 0.26049 25 13 C 1S -0.02933 -0.04232 -0.25099 0.06807 26 1PX -0.10788 -0.04657 -0.16863 0.08402 27 1PY -0.04787 -0.00375 -0.28505 0.28562 28 1PZ -0.03747 -0.04314 -0.27322 0.13785 29 14 H 1S 0.11355 0.07456 0.53347 -0.31181 30 15 C 1S 0.03089 -0.03281 -0.20926 -0.16008 31 1PX -0.10236 0.00680 0.08018 0.12352 32 1PY 0.05794 0.00756 -0.15194 -0.39552 33 1PZ -0.05279 0.02712 0.17884 0.22982 34 16 H 1S -0.12350 0.03564 0.34857 0.50156 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08367 2 1PX 0.01893 1.00443 3 1PY -0.04068 -0.03622 1.04084 4 1PZ 0.02775 -0.01615 0.03356 1.11955 5 2 C 1S 0.20120 -0.42689 0.01435 -0.13229 1.08377 6 1PX 0.42683 -0.66090 0.01805 -0.24249 -0.01903 7 1PY 0.01152 -0.01314 0.08215 0.00253 -0.04056 8 1PZ 0.13236 -0.24262 -0.00088 0.00380 -0.02779 9 3 C 1S -0.00421 0.00438 -0.00698 -0.01270 0.20210 10 1PX -0.01090 0.01584 0.00457 0.00727 0.22081 11 1PY -0.00046 -0.01550 0.01134 0.00800 -0.35990 12 1PZ -0.00842 0.00683 0.01460 -0.00515 -0.13210 13 4 C 1S 0.20189 0.19419 0.37093 -0.13727 -0.00421 14 1PX -0.22266 -0.09441 -0.32883 0.12309 0.01083 15 1PY -0.35908 -0.31948 -0.47650 0.21445 -0.00052 16 1PZ 0.13159 0.11810 0.20522 0.00028 0.00843 17 5 H 1S 0.03802 -0.06125 0.00264 -0.01399 -0.00721 18 6 H 1S 0.00255 0.00638 0.00591 0.00802 0.50288 19 7 H 1S -0.00834 0.00537 -0.00540 0.00453 0.50495 20 8 H 1S 0.50294 0.02475 -0.03072 0.84704 0.00252 21 9 H 1S 0.50499 0.38545 -0.67891 -0.32878 -0.00841 22 10 H 1S 0.00615 -0.00451 0.00177 0.00730 -0.00083 23 11 H 1S -0.00716 0.00473 -0.00450 0.00385 0.03801 24 12 H 1S -0.00083 0.01729 0.01521 0.00071 0.00601 25 13 C 1S -0.00078 0.00397 -0.00753 -0.00867 -0.01729 26 1PX -0.00334 0.00665 -0.02110 -0.00460 -0.01033 27 1PY -0.00088 0.00548 0.00343 0.00421 -0.00719 28 1PZ 0.00850 0.00321 0.02635 -0.00529 0.04763 29 14 H 1S 0.02484 0.01981 0.04222 -0.01498 0.00818 30 15 C 1S -0.01668 0.00877 -0.01096 0.00733 -0.00088 31 1PX 0.01047 0.00419 0.01605 -0.00506 0.00360 32 1PY -0.00708 -0.03274 -0.02841 0.00381 -0.00094 33 1PZ -0.04810 -0.04221 -0.07248 0.02292 -0.00839 34 16 H 1S 0.00811 -0.00030 0.00725 -0.00573 0.02528 6 7 8 9 10 6 1PX 1.00524 7 1PY 0.03661 1.04028 8 1PZ -0.01617 -0.03352 1.11994 9 3 C 1S -0.19212 0.37245 0.13778 1.08648 10 1PX -0.09084 0.32702 0.12233 -0.04315 1.06845 11 1PY 0.31680 -0.47911 -0.21554 -0.00286 -0.00208 12 1PZ 0.11726 -0.20678 -0.00024 0.03274 0.04309 13 4 C 1S -0.00445 -0.00685 0.01264 -0.01730 -0.01541 14 1PX 0.01595 -0.00481 0.00727 0.01540 0.01196 15 1PY 0.01529 0.01136 -0.00807 0.00005 -0.00155 16 1PZ 0.00669 -0.01455 -0.00515 -0.00962 -0.01015 17 5 H 1S -0.00465 -0.00452 -0.00389 0.50271 -0.78563 18 6 H 1S -0.02485 -0.02957 -0.84705 0.00270 0.00266 19 7 H 1S -0.38977 -0.67687 0.32785 -0.00805 -0.00659 20 8 H 1S -0.00647 0.00597 -0.00810 -0.00700 -0.00052 21 9 H 1S -0.00543 -0.00542 -0.00458 0.03693 0.03159 22 10 H 1S -0.01698 0.01512 -0.00065 -0.00116 0.00460 23 11 H 1S 0.06128 0.00217 0.01396 0.00761 0.00464 24 12 H 1S 0.00471 0.00133 -0.00751 0.51255 -0.01688 25 13 C 1S -0.00817 -0.01191 -0.00763 -0.00624 -0.01363 26 1PX 0.00409 -0.01573 -0.00489 0.01392 0.01353 27 1PY 0.03317 -0.02894 -0.00388 0.00729 -0.02326 28 1PZ -0.04118 0.07157 0.02270 -0.00903 0.03427 29 14 H 1S 0.00007 0.00745 0.00576 0.02598 0.03020 30 15 C 1S -0.00405 -0.00799 0.00883 0.23404 0.25010 31 1PX 0.00674 0.02160 -0.00453 -0.19326 -0.08488 32 1PY -0.00558 0.00325 -0.00423 -0.37117 -0.34482 33 1PZ 0.00292 -0.02574 -0.00532 0.06919 0.03556 34 16 H 1S -0.01973 0.04328 0.01496 -0.02352 -0.01563 11 12 13 14 15 11 1PY 0.98793 12 1PZ 0.00769 1.11107 13 4 C 1S 0.00005 0.00960 1.08699 14 1PX 0.00142 -0.01008 0.04237 1.06895 15 1PY -0.01698 0.00533 -0.00122 0.00045 0.99058 16 1PZ -0.00539 0.00893 -0.03162 0.04210 -0.00622 17 5 H 1S -0.00193 -0.31914 0.00769 -0.00471 -0.00012 18 6 H 1S 0.00860 0.00678 -0.00697 0.00057 0.01210 19 7 H 1S 0.00166 0.00409 0.03686 -0.03184 -0.05277 20 8 H 1S 0.01211 0.00297 0.00257 -0.00247 0.00847 21 9 H 1S -0.05291 -0.01377 -0.00769 0.00630 0.00201 22 10 H 1S 0.00314 -0.00724 0.51181 0.01960 0.01599 23 11 H 1S -0.00024 -0.00642 0.50281 0.78486 -0.00533 24 12 H 1S 0.01776 0.83431 -0.00129 -0.00453 0.00292 25 13 C 1S -0.00935 -0.00385 0.23028 -0.24527 0.39709 26 1PX 0.02485 0.01552 0.18926 -0.08060 0.30866 27 1PY 0.00796 0.01552 -0.37682 0.34702 -0.46527 28 1PZ 0.00298 -0.04801 -0.07185 0.03669 -0.13669 29 14 H 1S 0.03801 -0.02176 -0.02198 0.01443 -0.03732 30 15 C 1S 0.40182 -0.15998 -0.00595 0.01265 -0.00909 31 1PX -0.31400 0.10378 -0.01412 0.01395 -0.02560 32 1PY -0.45651 0.25115 0.00816 0.02173 0.00945 33 1PZ 0.13201 0.09301 0.00966 0.03406 -0.00197 34 16 H 1S -0.04094 0.02034 0.02608 -0.02949 0.03802 16 17 18 19 20 16 1PZ 1.11268 17 5 H 1S 0.00645 0.87192 18 6 H 1S -0.00300 -0.00925 0.86532 19 7 H 1S 0.01368 -0.00350 0.01128 0.87542 20 8 H 1S -0.00705 0.00392 0.06682 -0.00927 0.86574 21 9 H 1S -0.00373 -0.01198 -0.00929 -0.00316 0.01118 22 10 H 1S -0.83477 -0.00229 0.01383 0.00291 0.06528 23 11 H 1S 0.32106 0.00863 0.00395 -0.01198 -0.00938 24 12 H 1S 0.00719 0.00891 0.06523 -0.00704 0.01388 25 13 C 1S 0.15541 0.03887 -0.00107 0.00709 -0.00511 26 1PX 0.09955 -0.05661 0.00054 0.00352 -0.00509 27 1PY -0.25360 0.00289 0.00203 0.00063 0.01220 28 1PZ 0.09086 -0.01435 -0.00439 -0.01380 -0.00436 29 14 H 1S -0.01807 -0.01005 -0.00174 0.00599 0.00509 30 15 C 1S 0.00440 -0.00434 -0.00552 0.04100 -0.00110 31 1PX 0.01502 -0.01255 0.00538 -0.02684 -0.00050 32 1PY -0.01466 0.01327 0.01198 -0.05544 0.00194 33 1PZ -0.04793 0.01326 0.00446 0.00123 0.00439 34 16 H 1S 0.02144 -0.01442 0.00524 -0.01060 -0.00174 21 22 23 24 25 21 9 H 1S 0.87552 22 10 H 1S -0.00737 0.85560 23 11 H 1S -0.00333 0.00920 0.87210 24 12 H 1S 0.00281 -0.01184 -0.00237 0.85578 25 13 C 1S 0.04007 0.00002 -0.00421 -0.00154 1.15254 26 1PX 0.02609 0.00564 0.01187 0.04114 0.03365 27 1PY -0.05619 0.01919 0.01327 0.04033 0.05671 28 1PZ -0.00197 -0.03462 -0.01311 -0.09249 0.01201 29 14 H 1S -0.00991 0.03002 -0.01423 -0.00054 0.61393 30 15 C 1S 0.00690 -0.00196 0.03795 -0.00102 0.25882 31 1PX -0.00363 -0.03981 0.05651 -0.00483 0.46323 32 1PY 0.00082 0.03960 0.00176 0.01838 -0.00221 33 1PZ 0.01414 0.09269 0.01481 0.03483 0.11831 34 16 H 1S 0.00606 -0.00038 -0.00961 0.03012 -0.02203 26 27 28 29 30 26 1PX 0.97689 27 1PY 0.03078 1.03212 28 1PZ 0.01537 -0.01889 1.00556 29 14 H 1S 0.34777 0.58037 0.36287 0.85954 30 15 C 1S -0.45325 0.00627 -0.11986 -0.02338 1.15160 31 1PX -0.53431 0.13736 -0.45101 -0.05084 -0.03844 32 1PY -0.12670 -0.03440 0.29031 0.00935 0.05365 33 1PZ -0.46005 -0.29285 0.71240 0.01341 -0.01330 34 16 H 1S 0.04638 0.01003 -0.01385 0.00784 0.61362 31 32 33 34 31 1PX 0.97391 32 1PY -0.03098 1.03316 33 1PZ 0.01601 0.02093 1.00694 34 16 H 1S -0.33137 0.59725 -0.35101 0.85948 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08367 2 1PX 0.00000 1.00443 3 1PY 0.00000 0.00000 1.04084 4 1PZ 0.00000 0.00000 0.00000 1.11955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08377 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00524 7 1PY 0.00000 1.04028 8 1PZ 0.00000 0.00000 1.11994 9 3 C 1S 0.00000 0.00000 0.00000 1.08648 10 1PX 0.00000 0.00000 0.00000 0.00000 1.06845 11 1PY 0.00000 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32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87552 22 10 H 1S 0.00000 0.85560 23 11 H 1S 0.00000 0.00000 0.87210 24 12 H 1S 0.00000 0.00000 0.00000 0.85578 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.15254 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.97689 27 1PY 0.00000 1.03212 28 1PZ 0.00000 0.00000 1.00556 29 14 H 1S 0.00000 0.00000 0.00000 0.85954 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.15160 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.97391 32 1PY 0.00000 1.03316 33 1PZ 0.00000 0.00000 1.00694 34 16 H 1S 0.00000 0.00000 0.00000 0.85948 Gross orbital populations: 1 1 1 C 1S 1.08367 2 1PX 1.00443 3 1PY 1.04084 4 1PZ 1.11955 5 2 C 1S 1.08377 6 1PX 1.00524 7 1PY 1.04028 8 1PZ 1.11994 9 3 C 1S 1.08648 10 1PX 1.06845 11 1PY 0.98793 12 1PZ 1.11107 13 4 C 1S 1.08699 14 1PX 1.06895 15 1PY 0.99058 16 1PZ 1.11268 17 5 H 1S 0.87192 18 6 H 1S 0.86532 19 7 H 1S 0.87542 20 8 H 1S 0.86574 21 9 H 1S 0.87552 22 10 H 1S 0.85560 23 11 H 1S 0.87210 24 12 H 1S 0.85578 25 13 C 1S 1.15254 26 1PX 0.97689 27 1PY 1.03212 28 1PZ 1.00556 29 14 H 1S 0.85954 30 15 C 1S 1.15160 31 1PX 0.97391 32 1PY 1.03316 33 1PZ 1.00694 34 16 H 1S 0.85948 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.248492 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.249228 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.253940 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.259193 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.871924 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.865325 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 0.875423 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865735 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.875518 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.855603 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.872099 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.855775 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.167115 0.000000 0.000000 0.000000 14 H 0.000000 0.859537 0.000000 0.000000 15 C 0.000000 0.000000 4.165611 0.000000 16 H 0.000000 0.000000 0.000000 0.859481 Mulliken charges: 1 1 C -0.248492 2 C -0.249228 3 C -0.253940 4 C -0.259193 5 H 0.128076 6 H 0.134675 7 H 0.124577 8 H 0.134265 9 H 0.124482 10 H 0.144397 11 H 0.127901 12 H 0.144225 13 C -0.167115 14 H 0.140463 15 C -0.165611 16 H 0.140519 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010255 2 C 0.010024 3 C 0.018360 4 C 0.013105 13 C -0.026652 15 C -0.025092 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0044 Y= -0.6522 Z= 0.0172 Tot= 0.6524 N-N= 1.461121680612D+02 E-N=-2.506367529413D+02 KE=-2.099100963156D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.068576 -1.099950 2 O -0.940134 -0.969346 3 O -0.906913 -0.932541 4 O -0.758499 -0.778584 5 O -0.746719 -0.768481 6 O -0.675271 -0.703499 7 O -0.600556 -0.601230 8 O -0.548048 -0.568548 9 O -0.534367 -0.542363 10 O -0.491927 -0.506215 11 O -0.484234 -0.467526 12 O -0.482260 -0.457323 13 O -0.464413 -0.463959 14 O -0.422068 -0.442479 15 O -0.416237 -0.454771 16 O -0.400944 -0.413656 17 O -0.291559 -0.325033 18 V 0.012783 -0.286678 19 V 0.155967 -0.181093 20 V 0.160747 -0.179468 21 V 0.166730 -0.167404 22 V 0.176751 -0.189778 23 V 0.179083 -0.192475 24 V 0.190039 -0.228043 25 V 0.210029 -0.237673 26 V 0.210766 -0.225520 27 V 0.219156 -0.220902 28 V 0.220990 -0.218340 29 V 0.232508 -0.241365 30 V 0.234207 -0.237967 31 V 0.237285 -0.237407 32 V 0.237832 -0.236604 33 V 0.244001 -0.212521 34 V 0.245026 -0.207224 Total kinetic energy from orbitals=-2.099100963156D+01 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 -0.011091843 -0.011679381 -0.012635540 2 6 0.011196807 -0.017004181 -0.002422609 3 6 0.014772247 0.009158047 0.023593103 4 6 -0.014169444 0.022403762 -0.005402589 5 1 -0.006033469 0.001574083 -0.002525845 6 1 -0.000659906 0.001586882 -0.006253702 7 1 -0.000936465 0.001100414 0.006464937 8 1 0.000664985 -0.004236841 0.004892145 9 1 0.000957645 0.005902237 -0.002813616 10 1 -0.002707315 0.006505826 -0.003963419 11 1 0.006081787 -0.001290194 0.002784975 12 1 0.002667808 0.000548194 0.007674026 13 6 0.119973805 -0.019158305 0.007494784 14 1 0.002807715 -0.003916840 0.016828823 15 6 -0.124253281 -0.000720359 -0.019326372 16 1 0.000728923 0.009226657 -0.014389098 ------------------------------------------------------------------- Cartesian Forces: Max 0.124253281 RMS 0.026635794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.113841942 RMS 0.013739262 Search for a local minimum. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00565 0.00571 0.00790 0.00834 0.01563 Eigenvalues --- 0.03093 0.03146 0.04532 0.04570 0.05066 Eigenvalues --- 0.05390 0.06021 0.06182 0.07444 0.08189 Eigenvalues --- 0.08196 0.08539 0.09152 0.09166 0.11148 Eigenvalues --- 0.12211 0.15291 0.15957 0.16027 0.16210 Eigenvalues --- 0.21954 0.29050 0.29315 0.29325 0.30833 Eigenvalues --- 0.30841 0.30842 0.31384 0.31385 0.31386 Eigenvalues --- 0.31394 0.31463 0.31465 0.31470 0.31476 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-5.56461000D-02 EMin= 5.64963962D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.799 Iteration 1 RMS(Cart)= 0.04708275 RMS(Int)= 0.00671166 Iteration 2 RMS(Cart)= 0.00863956 RMS(Int)= 0.00080324 Iteration 3 RMS(Cart)= 0.00002872 RMS(Int)= 0.00080278 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00080278 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86314 0.01132 0.00000 0.02732 0.02835 2.89148 R2 2.86291 0.01277 0.00000 0.02667 0.02627 2.88917 R3 2.11985 -0.00607 0.00000 -0.01312 -0.01312 2.10673 R4 2.11825 -0.00603 0.00000 -0.01301 -0.01301 2.10524 R5 2.86327 0.01267 0.00000 0.02647 0.02607 2.88934 R6 2.11983 -0.00604 0.00000 -0.01307 -0.01307 2.10677 R7 2.11838 -0.00605 0.00000 -0.01306 -0.01306 2.10531 R8 2.11814 -0.00621 0.00000 -0.01339 -0.01339 2.10475 R9 2.11967 -0.00699 0.00000 -0.01511 -0.01511 2.10456 R10 2.86376 -0.01389 0.00000 -0.02914 -0.02885 2.83491 R11 2.11982 -0.00699 0.00000 -0.01510 -0.01510 2.10472 R12 2.11834 -0.00627 0.00000 -0.01353 -0.01353 2.10482 R13 2.86307 -0.01183 0.00000 -0.02462 -0.02433 2.83874 R14 2.02201 -0.00579 0.00000 -0.01081 -0.01081 2.01120 R15 2.86317 -0.11384 0.00000 -0.25230 -0.25318 2.60999 R16 2.02201 -0.00576 0.00000 -0.01075 -0.01075 2.01126 A1 1.94271 -0.01622 0.00000 -0.03646 -0.03664 1.90607 A2 1.90946 0.00433 0.00000 0.01237 0.01315 1.92261 A3 1.91248 0.00605 0.00000 0.01181 0.01125 1.92373 A4 1.90952 0.00513 0.00000 0.01116 0.01033 1.91985 A5 1.91244 0.00506 0.00000 0.01191 0.01298 1.92543 A6 1.87599 -0.00391 0.00000 -0.00981 -0.01000 1.86599 A7 1.94364 -0.01598 0.00000 -0.03562 -0.03585 1.90779 A8 1.90933 0.00418 0.00000 0.01162 0.01242 1.92175 A9 1.91217 0.00608 0.00000 0.01224 0.01169 1.92386 A10 1.90923 0.00507 0.00000 0.01084 0.01001 1.91924 A11 1.91225 0.00496 0.00000 0.01166 0.01276 1.92501 A12 1.87595 -0.00387 0.00000 -0.00980 -0.00999 1.86596 A13 1.91271 0.00209 0.00000 0.01998 0.02084 1.93354 A14 1.90983 -0.00038 0.00000 -0.01305 -0.01287 1.89696 A15 1.94153 0.00347 0.00000 0.02681 0.02431 1.96584 A16 1.87630 -0.00090 0.00000 -0.00908 -0.00932 1.86698 A17 1.91264 0.00084 0.00000 0.00469 0.00397 1.91661 A18 1.90967 -0.00529 0.00000 -0.03073 -0.02931 1.88036 A19 1.90958 -0.00047 0.00000 -0.01379 -0.01361 1.89597 A20 1.91233 0.00228 0.00000 0.02074 0.02158 1.93392 A21 1.94248 0.00310 0.00000 0.02565 0.02316 1.96565 A22 1.87608 -0.00099 0.00000 -0.00932 -0.00955 1.86654 A23 1.90974 -0.00501 0.00000 -0.02960 -0.02821 1.88153 A24 1.91241 0.00092 0.00000 0.00497 0.00427 1.91668 A25 2.16852 -0.00943 0.00000 -0.03022 -0.02929 2.13923 A26 1.94385 0.01840 0.00000 0.06066 0.05888 2.00273 A27 2.16846 -0.00899 0.00000 -0.03011 -0.02930 2.13916 A28 1.94195 0.01882 0.00000 0.06173 0.05999 2.00194 A29 2.21812 -0.01369 0.00000 -0.04626 -0.04536 2.17276 A30 2.12231 -0.00516 0.00000 -0.01555 -0.01473 2.10758 D1 -0.96330 0.00041 0.00000 -0.00207 -0.00035 -0.96364 D2 1.14929 -0.00078 0.00000 -0.00375 -0.00283 1.14646 D3 -3.08159 0.00053 0.00000 -0.00168 -0.00064 -3.08222 D4 1.14914 -0.00076 0.00000 -0.00338 -0.00248 1.14666 D5 -3.02145 -0.00194 0.00000 -0.00506 -0.00496 -3.02641 D6 -0.96914 -0.00063 0.00000 -0.00299 -0.00277 -0.97192 D7 -3.08143 0.00057 0.00000 -0.00114 -0.00012 -3.08155 D8 -0.96884 -0.00061 0.00000 -0.00282 -0.00260 -0.97144 D9 1.08347 0.00070 0.00000 -0.00075 -0.00041 1.08306 D10 -1.15128 0.00002 0.00000 0.00678 0.00746 -1.14382 D11 3.07920 0.00016 0.00000 0.01404 0.01461 3.09381 D12 0.96137 -0.00456 0.00000 -0.02293 -0.02222 0.93915 D13 3.01950 0.00165 0.00000 0.00739 0.00788 3.02738 D14 0.96679 0.00179 0.00000 0.01465 0.01503 0.98183 D15 -1.15104 -0.00293 0.00000 -0.02233 -0.02180 -1.17284 D16 0.96688 0.00043 0.00000 0.00579 0.00618 0.97306 D17 -1.08583 0.00057 0.00000 0.01305 0.01333 -1.07250 D18 3.07952 -0.00415 0.00000 -0.02392 -0.02350 3.05602 D19 3.08217 0.00003 0.00000 0.01253 0.01312 3.09529 D20 -1.14768 -0.00007 0.00000 0.00556 0.00627 -1.14141 D21 0.96442 -0.00470 0.00000 -0.02430 -0.02356 0.94086 D22 0.96952 0.00173 0.00000 0.01375 0.01414 0.98366 D23 3.02285 0.00163 0.00000 0.00678 0.00729 3.03014 D24 -1.14823 -0.00300 0.00000 -0.02308 -0.02254 -1.17077 D25 -1.08277 0.00055 0.00000 0.01248 0.01276 -1.07001 D26 0.97056 0.00046 0.00000 0.00551 0.00591 0.97647 D27 3.08266 -0.00417 0.00000 -0.02435 -0.02392 3.05875 D28 -0.96406 0.00540 0.00000 0.06763 0.06895 -0.89511 D29 2.13464 0.00443 0.00000 0.06553 0.06633 2.20097 D30 -3.08185 -0.00005 0.00000 0.02186 0.02292 -3.05893 D31 0.01685 -0.00102 0.00000 0.01977 0.02030 0.03715 D32 1.14814 0.00365 0.00000 0.04813 0.04865 1.19679 D33 -2.03635 0.00268 0.00000 0.04603 0.04603 -1.99032 D34 2.10788 0.00479 0.00000 0.07073 0.07152 2.17939 D35 -0.96260 0.00542 0.00000 0.06659 0.06785 -0.89475 D36 -2.06276 0.00287 0.00000 0.05028 0.05030 -2.01246 D37 1.14995 0.00350 0.00000 0.04614 0.04663 1.19659 D38 -0.00991 -0.00072 0.00000 0.02455 0.02509 0.01517 D39 -3.08039 -0.00010 0.00000 0.02041 0.02142 -3.05897 D40 0.96409 -0.01190 0.00000 -0.10814 -0.10815 0.85594 D41 -2.13733 -0.01070 0.00000 -0.10515 -0.10467 -2.24201 D42 -2.10639 -0.01125 0.00000 -0.11227 -0.11182 -2.21821 D43 1.07537 -0.01005 0.00000 -0.10929 -0.10834 0.96704 Item Value Threshold Converged? Maximum Force 0.113842 0.000450 NO RMS Force 0.013739 0.000300 NO Maximum Displacement 0.196931 0.001800 NO RMS Displacement 0.051612 0.001200 NO Predicted change in Energy=-3.144998D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988218 -0.915652 -0.031080 2 6 0 -1.458740 -0.934568 0.008471 3 6 0 -0.935547 0.502045 0.021813 4 6 0 -3.511526 -0.085634 1.141398 5 1 0 0.175470 0.517344 0.098750 6 1 0 -1.105482 -1.476777 0.916277 7 1 0 -1.057336 -1.483825 -0.873784 8 1 0 -3.342257 -0.480372 -0.994429 9 1 0 -3.387655 -1.954298 0.021480 10 1 0 -3.246713 -0.604332 2.090769 11 1 0 -4.622544 -0.013132 1.110076 12 1 0 -1.201174 0.987535 -0.944643 13 6 0 -2.912414 1.291148 1.187653 14 1 0 -3.506299 2.174202 1.202038 15 6 0 -1.533054 1.323855 1.125499 16 1 0 -0.968456 1.866195 1.846511 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530106 0.000000 3 C 2.495219 1.528975 0.000000 4 C 1.528884 2.493620 2.869583 0.000000 5 H 3.475522 2.187886 1.113783 3.878742 0.000000 6 H 2.181064 1.114852 2.178229 2.788370 2.507131 7 H 2.182034 1.114083 2.181881 3.469718 2.543681 8 H 1.114834 2.181683 2.791083 2.178585 3.816397 9 H 1.114046 2.181910 3.470800 2.182079 4.337148 10 H 2.160089 2.764393 3.293348 1.113768 4.115536 11 H 2.188104 3.474512 3.878617 1.113821 4.932051 12 H 2.765907 2.160844 1.113685 3.292565 1.790223 13 C 2.522106 2.908169 2.426905 1.502199 3.364448 14 H 3.366925 3.909163 3.286002 2.260655 4.185433 15 C 2.910424 2.520664 1.500170 2.429251 2.150286 16 H 3.917073 3.385712 2.278489 3.282381 2.486491 6 7 8 9 10 6 H 0.000000 7 H 1.790723 0.000000 8 H 3.105928 2.498467 0.000000 9 H 2.497400 2.540321 1.790695 0.000000 10 H 2.593349 3.788859 3.089166 2.474718 0.000000 11 H 3.814386 4.336974 2.507268 2.545214 1.790024 12 H 3.089501 2.476556 2.596434 3.790577 3.991490 13 C 3.316633 3.923175 2.843331 3.481197 2.126081 14 H 4.378954 4.866993 3.449369 4.295615 2.928734 15 C 2.840798 3.479440 3.320022 3.924881 2.754320 16 H 3.472690 4.316311 4.383179 4.876416 3.369514 11 12 13 14 15 11 H 0.000000 12 H 4.114484 0.000000 13 C 2.152140 2.750855 0.000000 14 H 2.457415 3.366009 1.064280 0.000000 15 C 3.366410 2.123380 1.381146 2.150033 0.000000 16 H 4.174514 2.935429 2.131607 2.636449 1.064314 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 1.277351 0.589876 0.249569 2 6 0 1.121507 -0.848222 -0.249240 3 6 0 -0.224682 -1.402366 0.218163 4 6 0 0.080100 1.417322 -0.218841 5 1 0 -0.384747 -2.433181 -0.172110 6 1 0 1.178913 -0.876192 -1.362261 7 1 0 1.954153 -1.481334 0.134233 8 1 0 1.339841 0.605824 1.362536 9 1 0 2.225887 1.030060 -0.134640 10 1 0 0.107477 1.485261 -1.330198 11 1 0 0.141778 2.458620 0.171662 12 1 0 -0.214837 -1.473444 1.329534 13 6 0 -1.234438 0.804009 0.171595 14 1 0 -1.971392 1.333999 0.727206 15 6 0 -1.377288 -0.525672 -0.173522 16 1 0 -2.232370 -0.859298 -0.712310 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7320014 4.6201265 2.6241474 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 146.9735868394 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.742903 -0.001120 0.001625 -0.669396 Ang= -84.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.337203951159E-01 A.U. after 13 cycles NFock= 12 Conv=0.59D-08 -V/T= 1.0016 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 -0.004130268 -0.005981633 -0.004104501 2 6 0.004237251 -0.006900508 -0.002685041 3 6 0.018852061 -0.004860406 0.011927888 4 6 -0.017898734 0.006384534 -0.010485476 5 1 -0.002979702 -0.001446233 -0.002113503 6 1 -0.000834007 0.001550188 -0.004005999 7 1 -0.000973062 0.001452815 0.004116136 8 1 0.000885212 -0.002396323 0.003595934 9 1 0.000947846 0.004202489 -0.001175233 10 1 -0.002257187 0.002458051 0.000384337 11 1 0.003127210 -0.002523998 0.000007855 12 1 0.002249182 0.001676659 0.001648949 13 6 0.038309774 -0.009241527 0.000384311 14 1 -0.006681630 0.001925032 0.018672776 15 6 -0.042098519 -0.001362657 -0.006283560 16 1 0.009244574 0.015063516 -0.009884874 ------------------------------------------------------------------- Cartesian Forces: Max 0.042098519 RMS 0.010646561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020813583 RMS 0.004572205 Search for a local minimum. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.18D-02 DEPred=-3.14D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.13D-01 DXNew= 5.0454D-01 1.2381D+00 Trust test= 1.01D+00 RLast= 4.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00537 0.00568 0.00803 0.00803 0.01323 Eigenvalues --- 0.02754 0.03230 0.04305 0.04514 0.05082 Eigenvalues --- 0.05437 0.05994 0.06205 0.07238 0.07883 Eigenvalues --- 0.07897 0.08765 0.09440 0.09456 0.11385 Eigenvalues --- 0.12087 0.15319 0.15875 0.16010 0.16540 Eigenvalues --- 0.21933 0.28409 0.29252 0.29445 0.30539 Eigenvalues --- 0.30837 0.31263 0.31382 0.31385 0.31392 Eigenvalues --- 0.31427 0.31464 0.31467 0.31474 0.35539 Eigenvalues --- 0.37230 0.43596 RFO step: Lambda=-1.56149511D-02 EMin= 5.37379011D-03 Quartic linear search produced a step of 0.34488. Iteration 1 RMS(Cart)= 0.07723202 RMS(Int)= 0.01594675 Iteration 2 RMS(Cart)= 0.01650813 RMS(Int)= 0.00236603 Iteration 3 RMS(Cart)= 0.00025937 RMS(Int)= 0.00235148 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00235148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89148 0.00910 0.00978 0.01638 0.02865 2.92013 R2 2.88917 0.00535 0.00906 0.00666 0.01650 2.90567 R3 2.10673 -0.00432 -0.00452 -0.01202 -0.01654 2.09019 R4 2.10524 -0.00431 -0.00449 -0.01197 -0.01646 2.08878 R5 2.88934 0.00526 0.00899 0.00662 0.01635 2.90569 R6 2.10677 -0.00428 -0.00451 -0.01187 -0.01637 2.09039 R7 2.10531 -0.00433 -0.00451 -0.01201 -0.01651 2.08880 R8 2.10475 -0.00314 -0.00462 -0.00744 -0.01206 2.09269 R9 2.10456 -0.00124 -0.00521 0.00024 -0.00497 2.09959 R10 2.83491 0.00319 -0.00995 0.02733 0.01637 2.85128 R11 2.10472 -0.00135 -0.00521 -0.00021 -0.00542 2.09930 R12 2.10482 -0.00328 -0.00467 -0.00795 -0.01261 2.09221 R13 2.83874 0.00314 -0.00839 0.02541 0.01607 2.85481 R14 2.01120 0.00558 -0.00373 0.02107 0.01734 2.02854 R15 2.60999 -0.02081 -0.08732 0.01228 -0.07745 2.53254 R16 2.01126 0.00588 -0.00371 0.02203 0.01832 2.02958 A1 1.90607 -0.00273 -0.01264 -0.00128 -0.01503 1.89104 A2 1.92261 0.00076 0.00454 0.00576 0.01092 1.93353 A3 1.92373 0.00126 0.00388 -0.00178 0.00211 1.92584 A4 1.91985 0.00160 0.00356 0.01208 0.01502 1.93488 A5 1.92543 0.00019 0.00448 -0.01048 -0.00466 1.92076 A6 1.86599 -0.00100 -0.00345 -0.00424 -0.00791 1.85808 A7 1.90779 -0.00275 -0.01236 -0.00140 -0.01497 1.89282 A8 1.92175 0.00069 0.00428 0.00528 0.01021 1.93197 A9 1.92386 0.00136 0.00403 -0.00120 0.00286 1.92673 A10 1.91924 0.00160 0.00345 0.01194 0.01479 1.93404 A11 1.92501 0.00019 0.00440 -0.01031 -0.00454 1.92047 A12 1.86596 -0.00100 -0.00344 -0.00423 -0.00791 1.85805 A13 1.93354 0.00227 0.00719 0.01233 0.02117 1.95471 A14 1.89696 -0.00200 -0.00444 -0.02714 -0.02992 1.86704 A15 1.96584 0.00043 0.00839 0.01966 0.01973 1.98557 A16 1.86698 -0.00090 -0.00321 -0.01036 -0.01416 1.85282 A17 1.91661 0.00176 0.00137 0.02032 0.02272 1.93933 A18 1.88036 -0.00182 -0.01011 -0.01798 -0.02548 1.85488 A19 1.89597 -0.00202 -0.00469 -0.02653 -0.02960 1.86637 A20 1.93392 0.00238 0.00744 0.01317 0.02226 1.95618 A21 1.96565 0.00044 0.00799 0.01926 0.01907 1.98471 A22 1.86654 -0.00089 -0.00329 -0.00994 -0.01380 1.85274 A23 1.88153 -0.00179 -0.00973 -0.01823 -0.02543 1.85611 A24 1.91668 0.00163 0.00147 0.01913 0.02161 1.93829 A25 2.13923 -0.00804 -0.01010 -0.05904 -0.06462 2.07461 A26 2.00273 0.00650 0.02031 0.05327 0.06394 2.06667 A27 2.13916 0.00150 -0.01010 0.00768 0.00215 2.14131 A28 2.00194 0.00669 0.02069 0.05398 0.06511 2.06705 A29 2.17276 -0.01124 -0.01564 -0.07504 -0.08603 2.08673 A30 2.10758 0.00450 -0.00508 0.02190 0.02152 2.12910 D1 -0.96364 -0.00152 -0.00012 -0.05093 -0.04876 -1.01240 D2 1.14646 -0.00085 -0.00098 -0.03376 -0.03368 1.11278 D3 -3.08222 -0.00084 -0.00022 -0.03647 -0.03540 -3.11762 D4 1.14666 -0.00080 -0.00086 -0.03322 -0.03302 1.11364 D5 -3.02641 -0.00014 -0.00171 -0.01604 -0.01795 -3.04436 D6 -0.97192 -0.00012 -0.00096 -0.01875 -0.01966 -0.99158 D7 -3.08155 -0.00080 -0.00004 -0.03599 -0.03477 -3.11631 D8 -0.97144 -0.00013 -0.00090 -0.01882 -0.01969 -0.99113 D9 1.08306 -0.00012 -0.00014 -0.02153 -0.02141 1.06165 D10 -1.14382 0.00077 0.00257 0.01453 0.01757 -1.12624 D11 3.09381 0.00170 0.00504 0.03496 0.03965 3.13346 D12 0.93915 -0.00253 -0.00766 -0.01400 -0.02209 0.91706 D13 3.02738 0.00056 0.00272 0.00068 0.00435 3.03173 D14 0.98183 0.00149 0.00518 0.02111 0.02642 1.00825 D15 -1.17284 -0.00274 -0.00752 -0.02785 -0.03531 -1.20815 D16 0.97306 0.00070 0.00213 0.00486 0.00776 0.98082 D17 -1.07250 0.00163 0.00460 0.02529 0.02984 -1.04266 D18 3.05602 -0.00261 -0.00810 -0.02366 -0.03190 3.02413 D19 3.09529 0.00160 0.00453 0.03321 0.03737 3.13267 D20 -1.14141 0.00062 0.00216 0.01142 0.01408 -1.12733 D21 0.94086 -0.00272 -0.00812 -0.01694 -0.02549 0.91537 D22 0.98366 0.00148 0.00488 0.02010 0.02510 1.00876 D23 3.03014 0.00050 0.00251 -0.00169 0.00180 3.03194 D24 -1.17077 -0.00283 -0.00777 -0.03005 -0.03777 -1.20854 D25 -1.07001 0.00163 0.00440 0.02426 0.02858 -1.04142 D26 0.97647 0.00064 0.00204 0.00247 0.00529 0.98176 D27 3.05875 -0.00269 -0.00825 -0.02589 -0.03428 3.02447 D28 -0.89511 0.00765 0.02378 0.15248 0.17834 -0.71677 D29 2.20097 0.00675 0.02288 0.17456 0.19758 2.39855 D30 -3.05893 0.00308 0.00790 0.10726 0.11688 -2.94205 D31 0.03715 0.00218 0.00700 0.12933 0.13612 0.17327 D32 1.19679 0.00422 0.01678 0.11878 0.13620 1.33298 D33 -1.99032 0.00333 0.01588 0.14085 0.15544 -1.83488 D34 2.17939 0.00709 0.02466 0.18173 0.20651 2.38591 D35 -0.89475 0.00758 0.02340 0.14992 0.17534 -0.71941 D36 -2.01246 0.00366 0.01735 0.14837 0.16444 -1.84802 D37 1.19659 0.00415 0.01608 0.11655 0.13326 1.32985 D38 0.01517 0.00247 0.00865 0.13658 0.14504 0.16021 D39 -3.05897 0.00296 0.00739 0.10476 0.11386 -2.94511 D40 0.85594 -0.01079 -0.03730 -0.21626 -0.25487 0.60107 D41 -2.24201 -0.00948 -0.03610 -0.23461 -0.27157 -2.51358 D42 -2.21821 -0.00989 -0.03856 -0.24520 -0.28457 -2.50278 D43 0.96704 -0.00858 -0.03736 -0.26355 -0.30128 0.66576 Item Value Threshold Converged? Maximum Force 0.020814 0.000450 NO RMS Force 0.004572 0.000300 NO Maximum Displacement 0.507400 0.001800 NO RMS Displacement 0.088855 0.001200 NO Predicted change in Energy=-2.249498D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.993852 -0.907076 -0.068413 2 6 0 -1.453068 -0.959036 0.037099 3 6 0 -0.916409 0.481898 0.037023 4 6 0 -3.532710 -0.087069 1.115429 5 1 0 0.187425 0.513406 0.120066 6 1 0 -1.141862 -1.494300 0.953775 7 1 0 -1.027477 -1.521681 -0.813837 8 1 0 -3.306504 -0.461187 -1.031143 9 1 0 -3.415280 -1.928649 -0.044863 10 1 0 -3.282098 -0.650034 2.039750 11 1 0 -4.636502 -0.003267 1.095525 12 1 0 -1.164636 0.920405 -0.953196 13 6 0 -2.887698 1.271650 1.257057 14 1 0 -3.509050 2.120566 1.470542 15 6 0 -1.564714 1.372245 1.068312 16 1 0 -0.957510 2.045863 1.643672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545266 0.000000 3 C 2.501226 1.537626 0.000000 4 C 1.537616 2.499607 2.886471 0.000000 5 H 3.489099 2.205943 1.107402 3.897528 0.000000 6 H 2.195351 1.106188 2.190119 2.778954 2.548129 7 H 2.190896 1.105345 2.179594 3.472229 2.547497 8 H 1.106082 2.196410 2.782614 2.190641 3.805608 9 H 1.105336 2.190238 3.473010 2.179791 4.355493 10 H 2.143247 2.729733 3.299798 1.110902 4.132356 11 H 2.206790 3.488268 3.898064 1.107148 4.948610 12 H 2.732866 2.143869 1.111053 3.301816 1.773586 13 C 2.552447 2.919319 2.449117 1.510701 3.365125 14 H 3.435175 3.970614 3.385557 2.236139 4.250962 15 C 2.920596 2.551614 1.508832 2.450474 2.169509 16 H 3.974640 3.443264 2.242542 3.385275 2.445542 6 7 8 9 10 6 H 0.000000 7 H 1.771520 0.000000 8 H 3.113341 2.523060 0.000000 9 H 2.520787 2.541367 1.771447 0.000000 10 H 2.544158 3.739792 3.076791 2.449123 0.000000 11 H 3.802076 4.356180 2.549765 2.549307 1.773211 12 H 3.076988 2.449902 2.549994 3.742669 3.988439 13 C 3.284876 3.943568 2.900687 3.495033 2.112115 14 H 4.351769 4.964127 3.600681 4.324510 2.837557 15 C 2.899828 3.493697 3.286794 3.944573 2.825369 16 H 3.611468 4.332622 4.354044 4.968755 3.581682 11 12 13 14 15 11 H 0.000000 12 H 4.135732 0.000000 13 C 2.170212 2.824453 0.000000 14 H 2.433609 3.579270 1.073458 0.000000 15 C 3.365807 2.109672 1.340161 2.121843 0.000000 16 H 4.246690 2.837830 2.115302 2.558498 1.074009 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 1.234289 0.682558 0.288511 2 6 0 1.193213 -0.750898 -0.287131 3 6 0 -0.102915 -1.428774 0.187032 4 6 0 -0.020669 1.431953 -0.188721 5 1 0 -0.196908 -2.461568 -0.201351 6 1 0 1.244421 -0.730084 -1.391937 7 1 0 2.070465 -1.329124 0.056194 8 1 0 1.283629 0.660585 1.393273 9 1 0 2.143549 1.208748 -0.055202 10 1 0 0.053258 1.515862 -1.293980 11 1 0 -0.058045 2.469019 0.197121 12 1 0 -0.036135 -1.518983 1.292401 13 6 0 -1.310888 0.699800 0.096767 14 1 0 -2.147778 1.253782 0.477596 15 6 0 -1.348246 -0.625715 -0.097258 16 1 0 -2.225167 -1.121778 -0.469314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7281751 4.5687219 2.5818190 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 146.7435292472 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999210 -0.002520 0.000345 -0.039653 Ang= -4.55 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.132176109191E-01 A.U. after 13 cycles NFock= 12 Conv=0.58D-08 -V/T= 1.0006 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 0.003273699 -0.000428710 0.003411160 2 6 -0.003210740 0.002434610 -0.002307225 3 6 0.007992356 -0.002233041 0.007570938 4 6 -0.007348348 0.005205908 -0.006109424 5 1 -0.001912075 -0.002697716 0.000782693 6 1 -0.000754404 0.001131466 -0.000717023 7 1 -0.000273961 -0.000096982 0.000697300 8 1 0.000829853 0.000097443 0.001362811 9 1 0.000200286 0.000518325 -0.000501789 10 1 -0.002378826 0.000818755 0.003510631 11 1 0.001877647 -0.000934555 -0.002734619 12 1 0.002399249 0.003251764 -0.001392505 13 6 -0.002106465 -0.010386305 -0.003984632 14 1 -0.003291560 -0.000390464 0.014585066 15 6 0.000552320 -0.007335607 -0.005088932 16 1 0.004150969 0.011045109 -0.009084449 ------------------------------------------------------------------- Cartesian Forces: Max 0.014585066 RMS 0.004584320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009905514 RMS 0.002614596 Search for a local minimum. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.05D-02 DEPred=-2.25D-02 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 8.4853D-01 2.4509D+00 Trust test= 9.11D-01 RLast= 8.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00565 0.00602 0.00753 0.00843 0.01073 Eigenvalues --- 0.03023 0.03288 0.03996 0.04550 0.05063 Eigenvalues --- 0.05441 0.06019 0.06233 0.07171 0.07769 Eigenvalues --- 0.07785 0.09023 0.09638 0.09742 0.11802 Eigenvalues --- 0.12098 0.13601 0.15997 0.16699 0.17180 Eigenvalues --- 0.21937 0.29055 0.29246 0.29593 0.30828 Eigenvalues --- 0.30886 0.31346 0.31385 0.31390 0.31421 Eigenvalues --- 0.31444 0.31467 0.31470 0.32227 0.35596 Eigenvalues --- 0.37231 0.47556 RFO step: Lambda=-1.14020926D-02 EMin= 5.64801672D-03 Quartic linear search produced a step of 1.00751. Iteration 1 RMS(Cart)= 0.08337813 RMS(Int)= 0.05775488 Iteration 2 RMS(Cart)= 0.03883238 RMS(Int)= 0.00944724 Iteration 3 RMS(Cart)= 0.00562081 RMS(Int)= 0.00421496 Iteration 4 RMS(Cart)= 0.00007261 RMS(Int)= 0.00421443 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00421443 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92013 0.00024 0.02886 -0.03269 -0.00269 2.91744 R2 2.90567 -0.00085 0.01662 -0.01952 -0.00015 2.90553 R3 2.09019 -0.00138 -0.01666 0.00614 -0.01053 2.07967 R4 2.08878 -0.00057 -0.01658 0.01045 -0.00613 2.08265 R5 2.90569 -0.00089 0.01647 -0.01939 -0.00030 2.90539 R6 2.09039 -0.00135 -0.01650 0.00613 -0.01037 2.08003 R7 2.08880 -0.00059 -0.01664 0.01035 -0.00629 2.08251 R8 2.09269 -0.00192 -0.01215 -0.00130 -0.01345 2.07924 R9 2.09959 0.00199 -0.00501 0.01209 0.00708 2.10667 R10 2.85128 -0.00326 0.01649 -0.03578 -0.02142 2.82986 R11 2.09930 0.00197 -0.00546 0.01244 0.00698 2.10628 R12 2.09221 -0.00189 -0.01271 -0.00061 -0.01332 2.07888 R13 2.85481 -0.00386 0.01619 -0.03783 -0.02364 2.83117 R14 2.02854 0.00450 0.01747 0.00040 0.01787 2.04641 R15 2.53254 0.00991 -0.07803 0.08454 0.00365 2.53619 R16 2.02958 0.00441 0.01846 -0.00097 0.01749 2.04707 A1 1.89104 0.00210 -0.01515 0.02082 0.00440 1.89544 A2 1.93353 -0.00128 0.01100 -0.01871 -0.00815 1.92538 A3 1.92584 -0.00018 0.00212 0.00038 0.00364 1.92948 A4 1.93488 0.00022 0.01514 -0.00850 0.00611 1.94099 A5 1.92076 -0.00138 -0.00470 -0.00134 -0.00473 1.91603 A6 1.85808 0.00044 -0.00797 0.00677 -0.00139 1.85669 A7 1.89282 0.00199 -0.01508 0.01980 0.00351 1.89633 A8 1.93197 -0.00125 0.01029 -0.01731 -0.00756 1.92441 A9 1.92673 -0.00014 0.00289 -0.00070 0.00340 1.93012 A10 1.93404 0.00025 0.01490 -0.00784 0.00652 1.94056 A11 1.92047 -0.00134 -0.00457 -0.00132 -0.00459 1.91589 A12 1.85805 0.00042 -0.00797 0.00677 -0.00138 1.85667 A13 1.95471 0.00120 0.02132 -0.01828 0.00414 1.95885 A14 1.86704 0.00020 -0.03015 0.03548 0.01063 1.87766 A15 1.98557 -0.00216 0.01988 -0.02165 -0.01535 1.97022 A16 1.85282 -0.00063 -0.01427 0.00616 -0.00935 1.84347 A17 1.93933 0.00179 0.02289 -0.00633 0.02118 1.96051 A18 1.85488 -0.00048 -0.02567 0.01049 -0.01245 1.84243 A19 1.86637 0.00020 -0.02982 0.03571 0.01104 1.87742 A20 1.95618 0.00116 0.02243 -0.01963 0.00393 1.96011 A21 1.98471 -0.00205 0.01921 -0.02108 -0.01521 1.96950 A22 1.85274 -0.00061 -0.01390 0.00614 -0.00897 1.84377 A23 1.85611 -0.00053 -0.02562 0.00972 -0.01316 1.84294 A24 1.93829 0.00175 0.02177 -0.00507 0.02117 1.95946 A25 2.07461 -0.00397 -0.06511 0.00036 -0.05954 2.01507 A26 2.06667 0.00156 0.06442 0.00460 0.05121 2.11787 A27 2.14131 0.00244 0.00216 -0.00137 0.00449 2.14579 A28 2.06705 0.00155 0.06560 0.00384 0.05195 2.11900 A29 2.08673 -0.00519 -0.08668 0.00597 -0.07482 2.01191 A30 2.12910 0.00366 0.02168 -0.00719 0.01871 2.14781 D1 -1.01240 -0.00176 -0.04912 -0.01658 -0.06255 -1.07495 D2 1.11278 -0.00094 -0.03394 -0.02424 -0.05694 1.05584 D3 -3.11762 -0.00128 -0.03566 -0.02700 -0.06120 3.10436 D4 1.11364 -0.00092 -0.03327 -0.02523 -0.05723 1.05641 D5 -3.04436 -0.00010 -0.01809 -0.03290 -0.05162 -3.09599 D6 -0.99158 -0.00044 -0.01981 -0.03566 -0.05589 -1.04747 D7 -3.11631 -0.00127 -0.03503 -0.02819 -0.06172 3.10516 D8 -0.99113 -0.00045 -0.01984 -0.03586 -0.05611 -1.04724 D9 1.06165 -0.00080 -0.02157 -0.03862 -0.06037 1.00128 D10 -1.12624 0.00026 0.01770 -0.02847 -0.01164 -1.13789 D11 3.13346 0.00025 0.03994 -0.04674 -0.00961 3.12385 D12 0.91706 -0.00143 -0.02226 -0.00527 -0.02930 0.88776 D13 3.03173 0.00033 0.00438 -0.01355 -0.00826 3.02347 D14 1.00825 0.00032 0.02662 -0.03182 -0.00622 1.00203 D15 -1.20815 -0.00136 -0.03558 0.00965 -0.02591 -1.23407 D16 0.98082 0.00051 0.00782 -0.01587 -0.00732 0.97351 D17 -1.04266 0.00050 0.03006 -0.03414 -0.00528 -1.04794 D18 3.02413 -0.00118 -0.03214 0.00733 -0.02497 2.99915 D19 3.13267 0.00019 0.03766 -0.04608 -0.01139 3.12128 D20 -1.12733 0.00018 0.01419 -0.02725 -0.01403 -1.14137 D21 0.91537 -0.00150 -0.02568 -0.00355 -0.03116 0.88421 D22 1.00876 0.00028 0.02529 -0.03263 -0.00841 1.00035 D23 3.03194 0.00028 0.00182 -0.01380 -0.01106 3.02088 D24 -1.20854 -0.00140 -0.03805 0.00990 -0.02819 -1.23673 D25 -1.04142 0.00044 0.02880 -0.03538 -0.00783 -1.04925 D26 0.98176 0.00044 0.00533 -0.01655 -0.01047 0.97129 D27 3.02447 -0.00125 -0.03454 0.00715 -0.02761 2.99686 D28 -0.71677 0.00452 0.17968 0.01529 0.19422 -0.52255 D29 2.39855 0.00536 0.19906 0.12607 0.31899 2.71754 D30 -2.94205 0.00313 0.11776 0.06355 0.18329 -2.75876 D31 0.17327 0.00397 0.13714 0.17434 0.30807 0.48133 D32 1.33298 0.00325 0.13722 0.05354 0.19092 1.52391 D33 -1.83488 0.00409 0.15661 0.16432 0.31570 -1.51918 D34 2.38591 0.00551 0.20806 0.12528 0.32765 2.71356 D35 -0.71941 0.00452 0.17665 0.01736 0.19301 -0.52640 D36 -1.84802 0.00426 0.16568 0.16360 0.32449 -1.52352 D37 1.32985 0.00328 0.13426 0.05569 0.18985 1.51970 D38 0.16021 0.00413 0.14612 0.17378 0.31692 0.47713 D39 -2.94511 0.00314 0.11471 0.06586 0.18227 -2.76284 D40 0.60107 -0.00396 -0.25678 -0.00227 -0.26285 0.33822 D41 -2.51358 -0.00468 -0.27361 -0.11610 -0.39610 -2.90968 D42 -2.50278 -0.00485 -0.28671 -0.11460 -0.40646 -2.90924 D43 0.66576 -0.00556 -0.30354 -0.22844 -0.53971 0.12604 Item Value Threshold Converged? Maximum Force 0.009906 0.000450 NO RMS Force 0.002615 0.000300 NO Maximum Displacement 0.665765 0.001800 NO RMS Displacement 0.120094 0.001200 NO Predicted change in Energy=-1.595375D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.990155 -0.883547 -0.087801 2 6 0 -1.456148 -0.961105 0.067943 3 6 0 -0.886377 0.466635 0.041123 4 6 0 -3.564355 -0.093604 1.099764 5 1 0 0.206375 0.481280 0.168825 6 1 0 -1.193682 -1.476618 1.004375 7 1 0 -1.013291 -1.554610 -0.748189 8 1 0 -3.253508 -0.409960 -1.045656 9 1 0 -3.428370 -1.894524 -0.110076 10 1 0 -3.370912 -0.686728 2.023403 11 1 0 -4.657526 0.014243 1.040063 12 1 0 -1.075610 0.885705 -0.974430 13 6 0 -2.875099 1.219475 1.312640 14 1 0 -3.459851 1.974760 1.822850 15 6 0 -1.582821 1.389558 0.992796 16 1 0 -1.000617 2.242775 1.319167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543842 0.000000 3 C 2.503097 1.537465 0.000000 4 C 1.537539 2.502349 2.933625 0.000000 5 H 3.485171 2.203324 1.100286 3.926264 0.000000 6 H 2.184467 1.100703 2.190552 2.746255 2.547875 7 H 2.189618 1.102017 2.173603 3.472376 2.544277 8 H 1.100512 2.185033 2.748239 2.190784 3.773601 9 H 1.102090 2.189206 3.472702 2.173826 4.351276 10 H 2.154273 2.750532 3.381211 1.114596 4.195317 11 H 2.204139 3.484988 3.927353 1.100098 4.963337 12 H 2.753516 2.154544 1.114799 3.384550 1.764674 13 C 2.529264 2.884029 2.477608 1.498188 3.368788 14 H 3.470032 3.964067 3.474444 2.193606 4.290396 15 C 2.883624 2.529233 1.497499 2.477437 2.169129 16 H 3.963800 3.469570 2.191146 3.475566 2.425486 6 7 8 9 10 6 H 0.000000 7 H 1.763549 0.000000 8 H 3.095686 2.533236 0.000000 9 H 2.531892 2.520979 1.763468 0.000000 10 H 2.530350 3.740764 3.083749 2.452306 0.000000 11 H 3.771227 4.351964 2.549792 2.545002 1.764565 12 H 3.083858 2.451572 2.535165 3.743296 4.089982 13 C 3.192352 3.925417 2.891335 3.468029 2.093949 14 H 4.209208 5.005232 3.736013 4.325339 2.670515 15 C 2.892495 3.467495 3.191356 3.925249 2.927521 16 H 3.737679 4.323685 4.207720 5.005394 3.833566 11 12 13 14 15 11 H 0.000000 12 H 4.200923 0.000000 13 C 2.168854 2.929207 0.000000 14 H 2.427098 3.833461 1.082915 0.000000 15 C 3.368610 2.093110 1.342092 2.134173 0.000000 16 H 4.291531 2.666055 2.135619 2.524552 1.083263 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 0.705142 -1.194813 0.325288 2 6 0 -0.695558 -1.200510 -0.323909 3 6 0 -1.459815 0.048514 0.144758 4 6 0 1.459288 0.059232 -0.146584 5 1 0 -2.463548 0.114149 -0.301159 6 1 0 -0.607186 -1.224508 -1.420796 7 1 0 -1.251945 -2.107475 -0.037048 8 1 0 0.618027 -1.217889 1.422104 9 1 0 1.267866 -2.098172 0.039125 10 1 0 1.621361 -0.039043 -1.244946 11 1 0 2.463703 0.133656 0.295939 12 1 0 -1.624986 -0.050063 1.242837 13 6 0 0.665403 1.317120 0.032391 14 1 0 1.247205 2.226386 0.118684 15 6 0 -0.675146 1.311706 -0.031721 16 1 0 -1.266385 2.215464 -0.116074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6678089 4.6436822 2.5761542 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 146.7940366718 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.718475 -0.005726 0.005959 0.695503 Ang= -88.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.155177367981E-02 A.U. after 13 cycles NFock= 12 Conv=0.44D-08 -V/T= 0.9999 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 0.002768240 -0.001844890 0.004736940 2 6 -0.002775667 0.002751318 -0.004125761 3 6 0.000088176 -0.001869662 -0.002338371 4 6 0.000075880 -0.002417418 -0.000175713 5 1 0.000995415 -0.002228533 0.002543703 6 1 0.000803413 0.000208676 0.001828708 7 1 0.000087934 -0.001242855 -0.000819443 8 1 -0.000776902 0.001665345 -0.000911965 9 1 -0.000118972 -0.001344536 -0.000556844 10 1 -0.002852387 -0.001176864 0.001840864 11 1 -0.001066457 0.000733250 -0.003342349 12 1 0.002861106 0.000775192 -0.001976244 13 6 0.007153517 -0.000607593 0.003341095 14 1 0.000738912 0.000906126 0.003099921 15 6 -0.006935944 0.002624333 -0.002230359 16 1 -0.001046264 0.003068111 -0.000914180 ------------------------------------------------------------------- Cartesian Forces: Max 0.007153517 RMS 0.002454254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004445454 RMS 0.001293321 Search for a local minimum. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.48D-02 DEPred=-1.60D-02 R= 9.26D-01 TightC=F SS= 1.41D+00 RLast= 1.25D+00 DXNew= 1.4270D+00 3.7497D+00 Trust test= 9.26D-01 RLast= 1.25D+00 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00576 0.00627 0.00705 0.00806 0.00963 Eigenvalues --- 0.03211 0.03270 0.03975 0.04538 0.05054 Eigenvalues --- 0.05455 0.06022 0.06256 0.07189 0.07810 Eigenvalues --- 0.07820 0.09079 0.09558 0.09739 0.11826 Eigenvalues --- 0.12100 0.13628 0.15932 0.17221 0.17733 Eigenvalues --- 0.21956 0.29068 0.29248 0.29669 0.30822 Eigenvalues --- 0.30867 0.31385 0.31390 0.31419 0.31433 Eigenvalues --- 0.31466 0.31469 0.31475 0.32976 0.35633 Eigenvalues --- 0.37230 0.47675 RFO step: Lambda=-4.25577055D-03 EMin= 5.76265899D-03 Quartic linear search produced a step of 0.34543. Iteration 1 RMS(Cart)= 0.06562311 RMS(Int)= 0.00705618 Iteration 2 RMS(Cart)= 0.00591420 RMS(Int)= 0.00224342 Iteration 3 RMS(Cart)= 0.00005308 RMS(Int)= 0.00224291 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.00224291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91744 -0.00132 -0.00093 -0.00932 -0.00997 2.90747 R2 2.90553 0.00026 -0.00005 -0.00052 0.00084 2.90637 R3 2.07967 0.00170 -0.00364 0.00784 0.00421 2.08387 R4 2.08265 0.00129 -0.00212 0.00599 0.00387 2.08652 R5 2.90539 0.00031 -0.00010 -0.00036 0.00093 2.90632 R6 2.08003 0.00165 -0.00358 0.00764 0.00406 2.08408 R7 2.08251 0.00131 -0.00217 0.00608 0.00391 2.08642 R8 2.07924 0.00125 -0.00464 0.00583 0.00119 2.08043 R9 2.10667 0.00161 0.00245 0.00581 0.00826 2.11492 R10 2.82986 0.00445 -0.00740 0.01873 0.01041 2.84027 R11 2.10628 0.00166 0.00241 0.00606 0.00847 2.11475 R12 2.07888 0.00131 -0.00460 0.00610 0.00150 2.08038 R13 2.83117 0.00395 -0.00817 0.01702 0.00796 2.83912 R14 2.04641 0.00169 0.00617 0.00331 0.00948 2.05590 R15 2.53619 -0.00337 0.00126 -0.01780 -0.01806 2.51813 R16 2.04707 0.00158 0.00604 0.00287 0.00891 2.05598 A1 1.89544 0.00090 0.00152 0.01100 0.01223 1.90767 A2 1.92538 -0.00084 -0.00282 -0.00970 -0.01279 1.91259 A3 1.92948 0.00040 0.00126 0.00600 0.00758 1.93706 A4 1.94099 -0.00030 0.00211 -0.01516 -0.01359 1.92740 A5 1.91603 -0.00046 -0.00164 0.00653 0.00545 1.92147 A6 1.85669 0.00027 -0.00048 0.00112 0.00066 1.85735 A7 1.89633 0.00082 0.00121 0.01015 0.01118 1.90751 A8 1.92441 -0.00079 -0.00261 -0.00878 -0.01173 1.91267 A9 1.93012 0.00039 0.00117 0.00533 0.00685 1.93697 A10 1.94056 -0.00028 0.00225 -0.01472 -0.01305 1.92751 A11 1.91589 -0.00041 -0.00158 0.00666 0.00563 1.92152 A12 1.85667 0.00025 -0.00048 0.00113 0.00068 1.85735 A13 1.95885 -0.00070 0.00143 -0.02800 -0.02631 1.93254 A14 1.87766 0.00034 0.00367 0.01941 0.02615 1.90381 A15 1.97022 -0.00089 -0.00530 -0.00237 -0.01434 1.95588 A16 1.84347 -0.00016 -0.00323 0.00165 -0.00216 1.84131 A17 1.96051 0.00079 0.00732 -0.01310 -0.00368 1.95683 A18 1.84243 0.00076 -0.00430 0.02861 0.02558 1.86801 A19 1.87742 0.00035 0.00381 0.01974 0.02656 1.90398 A20 1.96011 -0.00079 0.00136 -0.02902 -0.02735 1.93276 A21 1.96950 -0.00083 -0.00525 -0.00185 -0.01375 1.95576 A22 1.84377 -0.00015 -0.00310 0.00147 -0.00220 1.84157 A23 1.84294 0.00072 -0.00455 0.02811 0.02484 1.86779 A24 1.95946 0.00083 0.00731 -0.01229 -0.00292 1.95654 A25 2.01507 0.00071 -0.02057 0.00755 -0.01130 2.00377 A26 2.11787 0.00063 0.01769 0.02189 0.02951 2.14738 A27 2.14579 -0.00128 0.00155 -0.01699 -0.01378 2.13202 A28 2.11900 0.00048 0.01795 0.02094 0.02901 2.14801 A29 2.01191 0.00110 -0.02584 0.01179 -0.01208 1.99983 A30 2.14781 -0.00152 0.00646 -0.02086 -0.01251 2.13530 D1 -1.07495 -0.00035 -0.02161 -0.00867 -0.02830 -1.10325 D2 1.05584 -0.00067 -0.01967 -0.02586 -0.04465 1.01120 D3 3.10436 -0.00061 -0.02114 -0.02660 -0.04688 3.05748 D4 1.05641 -0.00066 -0.01977 -0.02642 -0.04530 1.01110 D5 -3.09599 -0.00098 -0.01783 -0.04361 -0.06165 3.12555 D6 -1.04747 -0.00092 -0.01930 -0.04435 -0.06388 -1.11135 D7 3.10516 -0.00060 -0.02132 -0.02733 -0.04778 3.05738 D8 -1.04724 -0.00092 -0.01938 -0.04452 -0.06412 -1.11136 D9 1.00128 -0.00086 -0.02085 -0.04526 -0.06635 0.93493 D10 -1.13789 -0.00157 -0.00402 -0.08356 -0.08819 -1.22607 D11 3.12385 -0.00117 -0.00332 -0.08139 -0.08613 3.03772 D12 0.88776 -0.00094 -0.01012 -0.03798 -0.04881 0.83895 D13 3.02347 -0.00093 -0.00285 -0.06915 -0.07170 2.95177 D14 1.00203 -0.00053 -0.00215 -0.06699 -0.06965 0.93238 D15 -1.23407 -0.00030 -0.00895 -0.02357 -0.03232 -1.26639 D16 0.97351 -0.00080 -0.00253 -0.06541 -0.06764 0.90587 D17 -1.04794 -0.00040 -0.00182 -0.06324 -0.06559 -1.11353 D18 2.99915 -0.00017 -0.00863 -0.01983 -0.02826 2.97089 D19 3.12128 -0.00119 -0.00393 -0.08026 -0.08567 3.03561 D20 -1.14137 -0.00156 -0.00485 -0.08186 -0.08736 -1.22873 D21 0.88421 -0.00092 -0.01077 -0.03613 -0.04767 0.83654 D22 1.00035 -0.00057 -0.00291 -0.06671 -0.07015 0.93019 D23 3.02088 -0.00094 -0.00382 -0.06832 -0.07184 2.94904 D24 -1.23673 -0.00030 -0.00974 -0.02258 -0.03215 -1.26888 D25 -1.04925 -0.00045 -0.00270 -0.06334 -0.06657 -1.11582 D26 0.97129 -0.00083 -0.00362 -0.06494 -0.06826 0.90303 D27 2.99686 -0.00019 -0.00954 -0.01920 -0.02856 2.96830 D28 -0.52255 0.00154 0.06709 0.11773 0.18312 -0.33943 D29 2.71754 0.00092 0.11019 -0.01134 0.09519 2.81274 D30 -2.75876 0.00259 0.06331 0.16967 0.23356 -2.52520 D31 0.48133 0.00197 0.10641 0.04060 0.14563 0.62697 D32 1.52391 0.00194 0.06595 0.15761 0.22303 1.74694 D33 -1.51918 0.00133 0.10905 0.02854 0.13511 -1.38407 D34 2.71356 0.00091 0.11318 -0.01635 0.09331 2.80687 D35 -0.52640 0.00158 0.06667 0.11982 0.18476 -0.34164 D36 -1.52352 0.00134 0.11209 0.02386 0.13359 -1.38994 D37 1.51970 0.00201 0.06558 0.16003 0.22504 1.74473 D38 0.47713 0.00199 0.10947 0.03579 0.14401 0.62114 D39 -2.76284 0.00266 0.06296 0.17196 0.23546 -2.52738 D40 0.33822 -0.00155 -0.09080 -0.15853 -0.25231 0.08591 D41 -2.90968 -0.00072 -0.13682 -0.01712 -0.15739 -3.06707 D42 -2.90924 -0.00070 -0.14040 -0.01036 -0.15387 -3.06311 D43 0.12604 0.00013 -0.18643 0.13106 -0.05894 0.06711 Item Value Threshold Converged? Maximum Force 0.004445 0.000450 NO RMS Force 0.001293 0.000300 NO Maximum Displacement 0.283125 0.001800 NO RMS Displacement 0.069044 0.001200 NO Predicted change in Energy=-3.978950D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987845 -0.878846 -0.077760 2 6 0 -1.457735 -0.950865 0.066327 3 6 0 -0.875172 0.471619 0.016609 4 6 0 -3.575444 -0.110409 1.117912 5 1 0 0.205671 0.457514 0.225392 6 1 0 -1.198808 -1.439940 1.020286 7 1 0 -1.014173 -1.570575 -0.732555 8 1 0 -3.246689 -0.375042 -1.023918 9 1 0 -3.427933 -1.890031 -0.132068 10 1 0 -3.474239 -0.735830 2.040376 11 1 0 -4.656986 0.047469 0.986381 12 1 0 -0.973532 0.871069 -1.024211 13 6 0 -2.843712 1.176033 1.376447 14 1 0 -3.392871 1.901663 1.972673 15 6 0 -1.614214 1.416356 0.922323 16 1 0 -1.068263 2.323550 1.172584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538566 0.000000 3 C 2.509193 1.537957 0.000000 4 C 1.537986 2.509360 2.973734 0.000000 5 H 3.475098 2.185349 1.100914 3.926317 0.000000 6 H 2.172830 1.102849 2.183155 2.724993 2.490934 7 H 2.191490 1.104084 2.179706 3.480865 2.553199 8 H 1.102739 2.172685 2.724633 2.183013 3.764667 9 H 1.104139 2.191592 3.480817 2.179740 4.340717 10 H 2.177965 2.830087 3.508378 1.119077 4.273169 11 H 2.185517 3.475396 3.927147 1.100890 4.938895 12 H 2.831153 2.177881 1.119169 3.510262 1.767217 13 C 2.521512 2.856754 2.494096 1.502400 3.337655 14 H 3.478441 3.939013 3.494285 2.193714 4.253007 15 C 2.855692 2.522092 1.503007 2.493128 2.171883 16 H 3.937448 3.478115 2.191623 3.494725 2.449933 6 7 8 9 10 6 H 0.000000 7 H 1.767373 0.000000 8 H 3.083277 2.549180 0.000000 9 H 2.549412 2.507763 1.767325 0.000000 10 H 2.591127 3.799719 3.093839 2.460455 0.000000 11 H 3.764643 4.340840 2.491738 2.552530 1.767301 12 H 3.093781 2.459336 2.592303 3.800483 4.269350 13 C 3.110608 3.916499 2.886170 3.466653 2.119808 14 H 4.109412 5.003289 3.766207 4.336832 2.639616 15 C 2.888007 3.467048 3.108365 3.915803 3.056409 16 H 3.768832 4.335514 4.105187 5.002442 3.987679 11 12 13 14 15 11 H 0.000000 12 H 4.276521 0.000000 13 C 2.171122 3.058388 0.000000 14 H 2.451285 3.987059 1.087933 0.000000 15 C 3.337127 2.120567 1.332535 2.121881 0.000000 16 H 4.253722 2.635257 2.123812 2.494381 1.087977 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 0.686859 -1.189705 0.338001 2 6 0 -0.695676 -1.185408 -0.337101 3 6 0 -1.481682 0.054083 0.122430 4 6 0 1.481837 0.043310 -0.123612 5 1 0 -2.431517 0.139133 -0.427653 6 1 0 -0.571998 -1.178544 -1.432972 7 1 0 -1.258019 -2.103463 -0.092260 8 1 0 0.563160 -1.179903 1.433736 9 1 0 1.242732 -2.112226 0.094933 10 1 0 1.765555 -0.085483 -1.198437 11 1 0 2.433231 0.121457 0.424751 12 1 0 -1.768560 -0.072211 1.196809 13 6 0 0.670796 1.304599 -0.031064 14 1 0 1.254081 2.222935 -0.024906 15 6 0 -0.660293 1.309454 0.030811 16 1 0 -1.239702 2.230310 0.029211 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7147436 4.5740871 2.5705299 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 146.6570944222 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000006 0.008161 0.003752 Ang= 1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.523235102636E-02 A.U. after 13 cycles NFock= 12 Conv=0.27D-08 -V/T= 0.9998 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 0.001185080 -0.001770560 0.002782046 2 6 -0.001215286 0.001283229 -0.002962669 3 6 -0.003472449 0.001038122 -0.004490605 4 6 0.003313566 -0.003177432 0.003534671 5 1 0.001096800 0.000038439 0.002452700 6 1 0.001291577 -0.000258356 0.001266452 7 1 -0.000632385 -0.000136627 -0.000136760 8 1 -0.001312792 0.000909232 -0.000992285 9 1 0.000650318 -0.000166476 -0.000022894 10 1 -0.001417944 0.000899501 -0.002242387 11 1 -0.001144211 0.001980314 -0.001380757 12 1 0.001381884 -0.001301704 0.002115919 13 6 -0.007822249 -0.000171872 0.000196138 14 1 0.000818849 -0.000167705 0.001428251 15 6 0.008348559 -0.000083664 -0.000885950 16 1 -0.001069318 0.001085559 -0.000661871 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348559 RMS 0.002355596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006304473 RMS 0.000967372 Search for a local minimum. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -3.68D-03 DEPred=-3.98D-03 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 7.75D-01 DXNew= 2.4000D+00 2.3251D+00 Trust test= 9.25D-01 RLast= 7.75D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00564 0.00573 0.00669 0.00859 0.00986 Eigenvalues --- 0.03197 0.03249 0.04145 0.04478 0.05069 Eigenvalues --- 0.05438 0.05943 0.06235 0.07310 0.07914 Eigenvalues --- 0.07918 0.09188 0.09450 0.09523 0.11753 Eigenvalues --- 0.12106 0.13737 0.16006 0.18081 0.18254 Eigenvalues --- 0.21966 0.28885 0.29188 0.29758 0.30837 Eigenvalues --- 0.30880 0.31385 0.31390 0.31411 0.31444 Eigenvalues --- 0.31467 0.31470 0.32120 0.33165 0.35760 Eigenvalues --- 0.37230 0.48408 RFO step: Lambda=-1.17030365D-03 EMin= 5.63978234D-03 Quartic linear search produced a step of 0.26228. Iteration 1 RMS(Cart)= 0.03481872 RMS(Int)= 0.00098210 Iteration 2 RMS(Cart)= 0.00090478 RMS(Int)= 0.00040519 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00040519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90747 -0.00046 -0.00262 -0.00014 -0.00261 2.90486 R2 2.90637 0.00000 0.00022 0.00066 0.00105 2.90742 R3 2.08387 0.00157 0.00110 0.00663 0.00773 2.09161 R4 2.08652 -0.00011 0.00102 -0.00024 0.00078 2.08730 R5 2.90632 0.00004 0.00024 0.00086 0.00124 2.90755 R6 2.08408 0.00151 0.00106 0.00637 0.00744 2.09152 R7 2.08642 -0.00008 0.00102 -0.00012 0.00090 2.08732 R8 2.08043 0.00154 0.00031 0.00648 0.00679 2.08722 R9 2.11492 -0.00255 0.00217 -0.01100 -0.00883 2.10609 R10 2.84027 -0.00038 0.00273 -0.00247 0.00012 2.84039 R11 2.11475 -0.00248 0.00222 -0.01069 -0.00847 2.10628 R12 2.08038 0.00157 0.00039 0.00661 0.00700 2.08739 R13 2.83912 -0.00009 0.00209 -0.00099 0.00099 2.84011 R14 2.05590 0.00026 0.00249 -0.00103 0.00146 2.05735 R15 2.51813 0.00630 -0.00474 0.01460 0.00964 2.52777 R16 2.05598 0.00022 0.00234 -0.00117 0.00116 2.05714 A1 1.90767 0.00066 0.00321 0.01208 0.01517 1.92284 A2 1.91259 -0.00003 -0.00335 0.00313 -0.00010 1.91249 A3 1.93706 -0.00015 0.00199 -0.00476 -0.00292 1.93414 A4 1.92740 -0.00063 -0.00357 -0.01352 -0.01723 1.91017 A5 1.92147 0.00000 0.00143 0.00455 0.00610 1.92757 A6 1.85735 0.00013 0.00017 -0.00213 -0.00195 1.85539 A7 1.90751 0.00073 0.00293 0.01304 0.01586 1.92337 A8 1.91267 -0.00005 -0.00308 0.00251 -0.00044 1.91223 A9 1.93697 -0.00018 0.00180 -0.00454 -0.00288 1.93410 A10 1.92751 -0.00066 -0.00342 -0.01399 -0.01755 1.90996 A11 1.92152 -0.00002 0.00148 0.00457 0.00616 1.92768 A12 1.85735 0.00014 0.00018 -0.00230 -0.00212 1.85523 A13 1.93254 0.00003 -0.00690 -0.00728 -0.01434 1.91820 A14 1.90381 -0.00021 0.00686 0.00729 0.01448 1.91828 A15 1.95588 0.00047 -0.00376 0.00399 -0.00137 1.95451 A16 1.84131 0.00029 -0.00057 0.00460 0.00418 1.84549 A17 1.95683 -0.00091 -0.00097 -0.02270 -0.02366 1.93317 A18 1.86801 0.00034 0.00671 0.01589 0.02283 1.89084 A19 1.90398 -0.00021 0.00697 0.00667 0.01394 1.91792 A20 1.93276 0.00002 -0.00717 -0.00718 -0.01451 1.91825 A21 1.95576 0.00040 -0.00361 0.00333 -0.00181 1.95395 A22 1.84157 0.00027 -0.00058 0.00429 0.00386 1.84543 A23 1.86779 0.00039 0.00652 0.01674 0.02348 1.89127 A24 1.95654 -0.00085 -0.00077 -0.02204 -0.02284 1.93370 A25 2.00377 0.00084 -0.00296 0.00605 0.00305 2.00681 A26 2.14738 -0.00078 0.00774 -0.00018 0.00558 2.15296 A27 2.13202 -0.00006 -0.00361 -0.00633 -0.01001 2.12201 A28 2.14801 -0.00085 0.00761 -0.00055 0.00523 2.15325 A29 1.99983 0.00124 -0.00317 0.00955 0.00654 2.00637 A30 2.13530 -0.00039 -0.00328 -0.00957 -0.01271 2.12258 D1 -1.10325 0.00028 -0.00742 0.03309 0.02611 -1.07714 D2 1.01120 -0.00010 -0.01171 0.02562 0.01413 1.02533 D3 3.05748 -0.00007 -0.01230 0.02163 0.00955 3.06703 D4 1.01110 -0.00010 -0.01188 0.02597 0.01432 1.02542 D5 3.12555 -0.00049 -0.01617 0.01850 0.00233 3.12788 D6 -1.11135 -0.00045 -0.01675 0.01451 -0.00225 -1.11359 D7 3.05738 -0.00006 -0.01253 0.02244 0.01013 3.06750 D8 -1.11136 -0.00044 -0.01682 0.01496 -0.00186 -1.11322 D9 0.93493 -0.00041 -0.01740 0.01097 -0.00644 0.92849 D10 -1.22607 -0.00079 -0.02313 -0.04463 -0.06789 -1.29396 D11 3.03772 -0.00100 -0.02259 -0.04967 -0.07238 2.96534 D12 0.83895 -0.00020 -0.01280 -0.01752 -0.03041 0.80854 D13 2.95177 -0.00078 -0.01881 -0.04775 -0.06651 2.88527 D14 0.93238 -0.00099 -0.01827 -0.05279 -0.07099 0.86139 D15 -1.26639 -0.00019 -0.00848 -0.02064 -0.02902 -1.29541 D16 0.90587 -0.00055 -0.01774 -0.03975 -0.05743 0.84844 D17 -1.11353 -0.00076 -0.01720 -0.04478 -0.06192 -1.17544 D18 2.97089 0.00004 -0.00741 -0.01264 -0.01995 2.95095 D19 3.03561 -0.00101 -0.02247 -0.05193 -0.07455 2.96106 D20 -1.22873 -0.00077 -0.02291 -0.04621 -0.06927 -1.29799 D21 0.83654 -0.00019 -0.01250 -0.01934 -0.03195 0.80458 D22 0.93019 -0.00101 -0.01840 -0.05462 -0.07296 0.85723 D23 2.94904 -0.00076 -0.01884 -0.04890 -0.06768 2.88136 D24 -1.26888 -0.00018 -0.00843 -0.02203 -0.03037 -1.29925 D25 -1.11582 -0.00077 -0.01746 -0.04613 -0.06353 -1.17935 D26 0.90303 -0.00052 -0.01790 -0.04041 -0.05825 0.84479 D27 2.96830 0.00005 -0.00749 -0.01354 -0.02094 2.94736 D28 -0.33943 -0.00011 0.04803 -0.01327 0.03447 -0.30496 D29 2.81274 0.00043 0.02497 0.04638 0.07108 2.88382 D30 -2.52520 0.00020 0.06126 0.01108 0.07221 -2.45299 D31 0.62697 0.00074 0.03820 0.07074 0.10882 0.73578 D32 1.74694 0.00013 0.05850 0.00815 0.06656 1.81351 D33 -1.38407 0.00067 0.03544 0.06780 0.10317 -1.28090 D34 2.80687 0.00048 0.02447 0.05753 0.08173 2.88860 D35 -0.34164 -0.00015 0.04846 -0.01576 0.03245 -0.30919 D36 -1.38994 0.00070 0.03504 0.07834 0.11330 -1.27664 D37 1.74473 0.00007 0.05902 0.00505 0.06402 1.80876 D38 0.62114 0.00080 0.03777 0.08174 0.11938 0.74052 D39 -2.52738 0.00017 0.06176 0.00846 0.07011 -2.45727 D40 0.08591 0.00051 -0.06618 0.03365 -0.03325 0.05266 D41 -3.06707 -0.00006 -0.04128 -0.03045 -0.07210 -3.13917 D42 -3.06311 -0.00017 -0.04036 -0.04488 -0.08563 3.13445 D43 0.06711 -0.00074 -0.01546 -0.10897 -0.12448 -0.05738 Item Value Threshold Converged? Maximum Force 0.006304 0.000450 NO RMS Force 0.000967 0.000300 NO Maximum Displacement 0.124788 0.001800 NO RMS Displacement 0.034770 0.001200 NO Predicted change in Energy=-7.796728D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.989038 -0.889904 -0.064160 2 6 0 -1.457071 -0.945586 0.049491 3 6 0 -0.869271 0.475732 0.008621 4 6 0 -3.581366 -0.113826 1.124939 5 1 0 0.202312 0.447290 0.274777 6 1 0 -1.173583 -1.434070 1.001327 7 1 0 -1.025883 -1.564833 -0.757148 8 1 0 -3.272849 -0.388763 -1.009350 9 1 0 -3.416355 -1.907319 -0.112126 10 1 0 -3.533849 -0.738417 2.046869 11 1 0 -4.654503 0.080843 0.949969 12 1 0 -0.912003 0.874349 -1.031273 13 6 0 -2.841681 1.168704 1.383320 14 1 0 -3.354067 1.870990 2.038709 15 6 0 -1.616811 1.419886 0.908055 16 1 0 -1.105926 2.358660 1.114778 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537186 0.000000 3 C 2.522632 1.538611 0.000000 4 C 1.538540 2.522111 2.991522 0.000000 5 H 3.476735 2.178167 1.104508 3.918399 0.000000 6 H 2.174225 1.106785 2.173802 2.748771 2.441410 7 H 2.188548 1.104562 2.185139 3.489723 2.573319 8 H 1.106831 2.174453 2.749691 2.173928 3.797988 9 H 1.104551 2.188571 3.490150 2.184988 4.334585 10 H 2.185453 2.888848 3.567715 1.114597 4.301757 11 H 2.178206 3.476779 3.920466 1.104597 4.917197 12 H 2.891708 2.185707 1.114496 3.570888 1.769137 13 C 2.520868 2.857703 2.502081 1.502923 3.318915 14 H 3.489675 3.935566 3.498887 2.196846 4.217369 15 C 2.857156 2.521529 1.503072 2.501757 2.157821 16 H 3.935629 3.489438 2.196590 3.498727 2.463823 6 7 8 9 10 6 H 0.000000 7 H 1.769505 0.000000 8 H 3.089078 2.548648 0.000000 9 H 2.548287 2.499542 1.769638 0.000000 10 H 2.673564 3.851670 3.087208 2.457924 0.000000 11 H 3.796631 4.334672 2.443037 2.571739 1.769249 12 H 3.086857 2.457178 2.677597 3.854126 4.353165 13 C 3.114948 3.918029 2.887296 3.468216 2.134597 14 H 4.093176 5.004211 3.795226 4.348055 2.615606 15 C 2.889674 3.468522 3.112895 3.917834 3.103257 16 H 3.795030 4.347908 4.093386 5.004193 4.044192 11 12 13 14 15 11 H 0.000000 12 H 4.308280 0.000000 13 C 2.158138 3.104925 0.000000 14 H 2.465991 4.047438 1.088705 0.000000 15 C 3.319995 2.134329 1.337638 2.121304 0.000000 16 H 4.219954 2.616547 2.121546 2.479033 1.088593 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 0.696252 -1.188943 0.327193 2 6 0 -0.695065 -1.189928 -0.326394 3 6 0 -1.491298 0.049675 0.117138 4 6 0 1.490922 0.050766 -0.118594 5 1 0 -2.408644 0.144642 -0.490641 6 1 0 -0.587080 -1.183502 -1.427881 7 1 0 -1.246464 -2.113242 -0.074387 8 1 0 0.588546 -1.181073 1.428744 9 1 0 1.248538 -2.111984 0.076178 10 1 0 1.833090 -0.076665 -1.171688 11 1 0 2.410619 0.145357 0.485842 12 1 0 -1.837316 -0.077817 1.168860 13 6 0 0.667410 1.305329 -0.036882 14 1 0 1.234636 2.232523 -0.098891 15 6 0 -0.668072 1.304834 0.039035 16 1 0 -1.236812 2.231360 0.094887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7201910 4.5368003 2.5545351 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 146.4786800899 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000032 0.001681 -0.002012 Ang= -0.30 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.596551917209E-02 A.U. after 12 cycles NFock= 11 Conv=0.50D-08 -V/T= 0.9997 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 0.000872127 -0.000012262 0.000760441 2 6 -0.000853424 0.000646312 -0.000457200 3 6 -0.002268368 0.000374197 -0.001312931 4 6 0.002050233 -0.000804489 0.000846251 5 1 0.000770087 0.000255450 0.000979503 6 1 0.000172881 -0.000338553 -0.000060413 7 1 -0.000589831 0.000579626 -0.000049143 8 1 -0.000155166 -0.000254920 -0.000214328 9 1 0.000594019 0.000283924 0.000480051 10 1 -0.000093061 0.000844464 -0.001657877 11 1 -0.000730527 0.000952066 -0.000340418 12 1 0.000087703 -0.000919127 0.001570700 13 6 0.000818890 -0.001943685 0.002481129 14 1 -0.000567544 0.000349518 -0.001149631 15 6 -0.000518069 0.000545596 -0.002587440 16 1 0.000410048 -0.000558117 0.000711308 ------------------------------------------------------------------- Cartesian Forces: Max 0.002587440 RMS 0.000994612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001851001 RMS 0.000502162 Search for a local minimum. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.33D-04 DEPred=-7.80D-04 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 4.20D-01 DXNew= 3.9103D+00 1.2600D+00 Trust test= 9.40D-01 RLast= 4.20D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00454 0.00571 0.00656 0.00971 0.01191 Eigenvalues --- 0.03125 0.03184 0.04236 0.04400 0.05066 Eigenvalues --- 0.05413 0.05883 0.06130 0.07442 0.08057 Eigenvalues --- 0.08086 0.09313 0.09403 0.09421 0.11690 Eigenvalues --- 0.12176 0.13698 0.15986 0.18240 0.18430 Eigenvalues --- 0.21972 0.28439 0.29199 0.29830 0.30825 Eigenvalues --- 0.30883 0.31363 0.31385 0.31390 0.31439 Eigenvalues --- 0.31466 0.31470 0.31547 0.33204 0.35819 Eigenvalues --- 0.37231 0.49133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.95130881D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.00934 -0.00934 Iteration 1 RMS(Cart)= 0.01570564 RMS(Int)= 0.00027481 Iteration 2 RMS(Cart)= 0.00027268 RMS(Int)= 0.00016627 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00016627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90486 -0.00185 -0.00002 -0.00684 -0.00696 2.89790 R2 2.90742 -0.00086 0.00001 -0.00303 -0.00304 2.90438 R3 2.09161 0.00011 0.00007 0.00253 0.00260 2.09421 R4 2.08730 -0.00051 0.00001 -0.00145 -0.00145 2.08585 R5 2.90755 -0.00091 0.00001 -0.00336 -0.00339 2.90416 R6 2.09152 0.00014 0.00007 0.00256 0.00263 2.09416 R7 2.08732 -0.00052 0.00001 -0.00145 -0.00144 2.08588 R8 2.08722 0.00098 0.00006 0.00505 0.00511 2.09233 R9 2.10609 -0.00180 -0.00008 -0.00902 -0.00910 2.09699 R10 2.84039 -0.00127 0.00000 -0.00711 -0.00708 2.83332 R11 2.10628 -0.00185 -0.00008 -0.00907 -0.00915 2.09713 R12 2.08739 0.00093 0.00007 0.00496 0.00503 2.09241 R13 2.84011 -0.00126 0.00001 -0.00637 -0.00630 2.83381 R14 2.05735 -0.00020 0.00001 -0.00100 -0.00098 2.05637 R15 2.52777 -0.00046 0.00009 0.00672 0.00689 2.53466 R16 2.05714 -0.00015 0.00001 -0.00096 -0.00095 2.05619 A1 1.92284 -0.00007 0.00014 0.00742 0.00740 1.93024 A2 1.91249 0.00000 0.00000 0.00074 0.00078 1.91327 A3 1.93414 -0.00013 -0.00003 -0.00560 -0.00557 1.92857 A4 1.91017 0.00001 -0.00016 -0.00254 -0.00268 1.90749 A5 1.92757 0.00014 0.00006 -0.00061 -0.00048 1.92709 A6 1.85539 0.00006 -0.00002 0.00029 0.00025 1.85564 A7 1.92337 -0.00013 0.00015 0.00658 0.00657 1.92993 A8 1.91223 0.00005 0.00000 0.00168 0.00170 1.91393 A9 1.93410 -0.00013 -0.00003 -0.00601 -0.00596 1.92814 A10 1.90996 0.00004 -0.00016 -0.00199 -0.00214 1.90783 A11 1.92768 0.00014 0.00006 -0.00099 -0.00086 1.92682 A12 1.85523 0.00005 -0.00002 0.00050 0.00045 1.85569 A13 1.91820 0.00010 -0.00013 -0.00229 -0.00244 1.91576 A14 1.91828 -0.00030 0.00014 0.00132 0.00147 1.91976 A15 1.95451 0.00043 -0.00001 0.00494 0.00479 1.95931 A16 1.84549 0.00023 0.00004 0.00394 0.00399 1.84948 A17 1.93317 -0.00055 -0.00022 -0.01361 -0.01378 1.91939 A18 1.89084 0.00007 0.00021 0.00582 0.00602 1.89686 A19 1.91792 -0.00023 0.00013 0.00177 0.00189 1.91981 A20 1.91825 0.00010 -0.00014 -0.00271 -0.00287 1.91538 A21 1.95395 0.00041 -0.00002 0.00557 0.00549 1.95944 A22 1.84543 0.00023 0.00004 0.00374 0.00379 1.84922 A23 1.89127 0.00000 0.00022 0.00509 0.00528 1.89655 A24 1.93370 -0.00053 -0.00021 -0.01338 -0.01357 1.92013 A25 2.00681 0.00002 0.00003 0.00206 0.00125 2.00806 A26 2.15296 -0.00029 0.00005 0.00129 0.00062 2.15358 A27 2.12201 0.00031 -0.00009 0.00034 -0.00059 2.12141 A28 2.15325 -0.00027 0.00005 0.00058 0.00033 2.15358 A29 2.00637 0.00005 0.00006 0.00308 0.00278 2.00915 A30 2.12258 0.00024 -0.00012 -0.00165 -0.00213 2.12046 D1 -1.07714 0.00019 0.00024 0.01683 0.01711 -1.06003 D2 1.02533 0.00019 0.00013 0.01958 0.01971 1.04504 D3 3.06703 0.00020 0.00009 0.01765 0.01777 3.08480 D4 1.02542 0.00017 0.00013 0.01883 0.01897 1.04439 D5 3.12788 0.00016 0.00002 0.02157 0.02157 -3.13373 D6 -1.11359 0.00017 -0.00002 0.01965 0.01962 -1.09397 D7 3.06750 0.00016 0.00009 0.01632 0.01645 3.08395 D8 -1.11322 0.00015 -0.00002 0.01906 0.01905 -1.09417 D9 0.92849 0.00016 -0.00006 0.01714 0.01711 0.94560 D10 -1.29396 -0.00012 -0.00063 -0.03836 -0.03901 -1.33298 D11 2.96534 -0.00032 -0.00068 -0.04234 -0.04303 2.92231 D12 0.80854 0.00000 -0.00028 -0.02707 -0.02737 0.78118 D13 2.88527 -0.00009 -0.00062 -0.04231 -0.04292 2.84235 D14 0.86139 -0.00029 -0.00066 -0.04629 -0.04694 0.81445 D15 -1.29541 0.00003 -0.00027 -0.03102 -0.03127 -1.32668 D16 0.84844 -0.00025 -0.00054 -0.04080 -0.04135 0.80709 D17 -1.17544 -0.00045 -0.00058 -0.04478 -0.04537 -1.22081 D18 2.95095 -0.00013 -0.00019 -0.02951 -0.02970 2.92124 D19 2.96106 -0.00028 -0.00070 -0.03681 -0.03756 2.92350 D20 -1.29799 -0.00011 -0.00065 -0.03260 -0.03329 -1.33128 D21 0.80458 0.00006 -0.00030 -0.02110 -0.02145 0.78314 D22 0.85723 -0.00027 -0.00068 -0.04176 -0.04243 0.81480 D23 2.88136 -0.00011 -0.00063 -0.03754 -0.03816 2.84320 D24 -1.29925 0.00006 -0.00028 -0.02604 -0.02632 -1.32556 D25 -1.17935 -0.00044 -0.00059 -0.04060 -0.04122 -1.22056 D26 0.84479 -0.00027 -0.00054 -0.03639 -0.03694 0.80784 D27 2.94736 -0.00010 -0.00020 -0.02489 -0.02510 2.92226 D28 -0.30496 0.00023 0.00032 0.04196 0.04225 -0.26270 D29 2.88382 -0.00024 0.00066 -0.00579 -0.00521 2.87861 D30 -2.45299 0.00019 0.00067 0.05131 0.05198 -2.40101 D31 0.73578 -0.00028 0.00102 0.00356 0.00452 0.74030 D32 1.81351 0.00018 0.00062 0.05067 0.05131 1.86482 D33 -1.28090 -0.00030 0.00096 0.00292 0.00384 -1.27706 D34 2.88860 -0.00038 0.00076 -0.02556 -0.02486 2.86374 D35 -0.30919 0.00033 0.00030 0.04831 0.04859 -0.26060 D36 -1.27664 -0.00040 0.00106 -0.01639 -0.01535 -1.29198 D37 1.80876 0.00030 0.00060 0.05748 0.05810 1.86686 D38 0.74052 -0.00041 0.00111 -0.01630 -0.01523 0.72530 D39 -2.45727 0.00029 0.00065 0.05757 0.05823 -2.39904 D40 0.05266 -0.00040 -0.00031 -0.05743 -0.05774 -0.00508 D41 -3.13917 0.00010 -0.00067 -0.00646 -0.00720 3.13682 D42 3.13445 0.00033 -0.00080 0.02123 0.02041 -3.12833 D43 -0.05738 0.00083 -0.00116 0.07221 0.07094 0.01356 Item Value Threshold Converged? Maximum Force 0.001851 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.047684 0.001800 NO RMS Displacement 0.015684 0.001200 NO Predicted change in Energy=-2.214919D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.987510 -0.895082 -0.054941 2 6 0 -1.457689 -0.941735 0.040479 3 6 0 -0.870811 0.478194 0.006204 4 6 0 -3.579514 -0.114816 1.129492 5 1 0 0.196663 0.449289 0.298752 6 1 0 -1.157992 -1.439449 0.984155 7 1 0 -1.038172 -1.551298 -0.778553 8 1 0 -3.286493 -0.404528 -1.002619 9 1 0 -3.403964 -1.916699 -0.089671 10 1 0 -3.559019 -0.741581 2.045077 11 1 0 -4.647075 0.106076 0.935741 12 1 0 -0.892584 0.872820 -1.030709 13 6 0 -2.833403 1.157154 1.401838 14 1 0 -3.355898 1.871294 2.035201 15 6 0 -1.620226 1.424127 0.895905 16 1 0 -1.108257 2.359969 1.110449 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533504 0.000000 3 C 2.523894 1.536814 0.000000 4 C 1.536934 2.524259 2.991740 0.000000 5 H 3.474391 2.176817 1.107212 3.907410 0.000000 6 H 2.173290 1.108179 2.171685 2.763972 2.423262 7 H 2.180402 1.103800 2.182359 3.487483 2.586069 8 H 1.108209 2.172825 2.762688 2.171565 3.815094 9 H 1.103785 2.180707 3.487344 2.182649 4.325886 10 H 2.181803 2.911025 3.587662 1.109753 4.309637 11 H 2.176678 3.474419 3.906749 1.107258 4.897484 12 H 2.909693 2.181604 1.109681 3.586291 1.770114 13 C 2.521434 2.855035 2.502109 1.499588 3.301389 14 H 3.486723 3.936400 3.497601 2.194299 4.202147 15 C 2.855224 2.521006 1.499326 2.502343 2.146621 16 H 3.935109 3.488293 2.194724 3.497432 2.452012 6 7 8 9 10 6 H 0.000000 7 H 1.770313 0.000000 8 H 3.090121 2.533818 0.000000 9 H 2.534809 2.490994 1.770292 0.000000 10 H 2.716157 3.870814 3.078365 2.441740 0.000000 11 H 3.816371 4.325492 2.422632 2.586197 1.770033 12 H 3.078426 2.441542 2.713523 3.869625 4.379113 13 C 3.118302 3.913141 2.902681 3.463916 2.132012 14 H 4.110536 5.000320 3.796385 4.343533 2.620777 15 C 2.901984 3.463488 3.118464 3.913336 3.125670 16 H 3.801841 4.344105 4.105145 5.000044 4.061943 11 12 13 14 15 11 H 0.000000 12 H 4.307090 0.000000 13 C 2.147421 3.124885 0.000000 14 H 2.447845 4.057668 1.088185 0.000000 15 C 3.301615 2.131957 1.341283 2.123797 0.000000 16 H 4.199260 2.615852 2.123157 2.479084 1.088091 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 0.695736 -1.190146 0.320413 2 6 0 -0.697593 -1.189301 -0.320108 3 6 0 -1.491314 0.052687 0.114943 4 6 0 1.491588 0.050554 -0.114844 5 1 0 -2.393415 0.161119 -0.517809 6 1 0 -0.600470 -1.193997 -1.424014 7 1 0 -1.245873 -2.109312 -0.053006 8 1 0 0.597873 -1.193650 1.424287 9 1 0 1.242795 -2.111239 0.054600 10 1 0 1.862337 -0.081176 -1.152506 11 1 0 2.393049 0.158036 0.519061 12 1 0 -1.860578 -0.077513 1.153251 13 6 0 0.669301 1.303133 -0.054404 14 1 0 1.238541 2.230021 -0.085865 15 6 0 -0.667798 1.303995 0.051457 16 1 0 -1.233769 2.232176 0.097257 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7278714 4.5369153 2.5532949 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 146.5088802798 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000593 0.000566 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.609093114252E-02 A.U. after 12 cycles NFock= 11 Conv=0.47D-08 -V/T= 0.9997 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 -0.000613578 0.000293325 -0.000578480 2 6 0.000607138 -0.000393467 0.000505868 3 6 0.000197840 -0.000047454 -0.000249914 4 6 0.000107488 -0.000480705 0.000500620 5 1 0.000460051 -0.000085821 -0.000024869 6 1 -0.000172951 -0.000186914 -0.000434295 7 1 0.000110801 0.000106956 -0.000342181 8 1 0.000135537 -0.000479245 0.000084141 9 1 -0.000087178 -0.000207683 0.000317905 10 1 -0.000037427 -0.000382491 0.000164020 11 1 -0.000376850 0.000009332 -0.000028536 12 1 0.000025991 -0.000030169 -0.000408766 13 6 0.003921245 0.003034566 -0.003945234 14 1 0.000384719 -0.000336427 0.000651729 15 6 -0.004652282 -0.000910010 0.003984516 16 1 -0.000010545 0.000096207 -0.000196524 ------------------------------------------------------------------- Cartesian Forces: Max 0.004652282 RMS 0.001314283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004768328 RMS 0.000584664 Search for a local minimum. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -1.25D-04 DEPred=-2.21D-04 R= 5.66D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 3.9103D+00 7.0332D-01 Trust test= 5.66D-01 RLast= 2.34D-01 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00341 0.00577 0.00649 0.01021 0.01632 Eigenvalues --- 0.03089 0.03119 0.04227 0.04379 0.05056 Eigenvalues --- 0.05399 0.05855 0.06055 0.07512 0.08119 Eigenvalues --- 0.08145 0.09382 0.09453 0.09500 0.11680 Eigenvalues --- 0.12218 0.13993 0.16006 0.18461 0.18622 Eigenvalues --- 0.21977 0.28222 0.29174 0.29875 0.30786 Eigenvalues --- 0.30869 0.31155 0.31385 0.31390 0.31436 Eigenvalues --- 0.31466 0.31470 0.31612 0.34563 0.36791 Eigenvalues --- 0.37233 0.54778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.40370314D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69892 0.38040 -0.07933 Iteration 1 RMS(Cart)= 0.00805003 RMS(Int)= 0.00005998 Iteration 2 RMS(Cart)= 0.00005944 RMS(Int)= 0.00003165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89790 0.00037 0.00189 -0.00124 0.00065 2.89855 R2 2.90438 0.00025 0.00100 -0.00057 0.00044 2.90483 R3 2.09421 -0.00032 -0.00017 -0.00050 -0.00067 2.09354 R4 2.08585 0.00022 0.00050 -0.00058 -0.00008 2.08577 R5 2.90416 0.00031 0.00112 -0.00040 0.00073 2.90489 R6 2.09416 -0.00033 -0.00020 -0.00047 -0.00067 2.09348 R7 2.08588 0.00024 0.00050 -0.00055 -0.00004 2.08584 R8 2.09233 0.00044 -0.00100 0.00262 0.00162 2.09395 R9 2.09699 0.00037 0.00204 -0.00235 -0.00031 2.09668 R10 2.83332 0.00139 0.00214 0.00077 0.00290 2.83621 R11 2.09713 0.00035 0.00208 -0.00248 -0.00040 2.09673 R12 2.09241 0.00037 -0.00096 0.00239 0.00144 2.09385 R13 2.83381 0.00127 0.00198 0.00032 0.00230 2.83611 R14 2.05637 -0.00003 0.00041 0.00034 0.00075 2.05712 R15 2.53466 -0.00477 -0.00131 -0.00808 -0.00940 2.52526 R16 2.05619 0.00004 0.00038 0.00053 0.00091 2.05710 A1 1.93024 -0.00040 -0.00102 0.00370 0.00266 1.93290 A2 1.91327 0.00010 -0.00024 0.00029 0.00005 1.91332 A3 1.92857 0.00010 0.00145 -0.00352 -0.00207 1.92650 A4 1.90749 0.00011 -0.00056 0.00183 0.00127 1.90877 A5 1.92709 0.00018 0.00063 -0.00246 -0.00184 1.92525 A6 1.85564 -0.00007 -0.00023 0.00007 -0.00016 1.85548 A7 1.92993 -0.00033 -0.00072 0.00430 0.00355 1.93349 A8 1.91393 0.00001 -0.00055 -0.00051 -0.00106 1.91288 A9 1.92814 0.00012 0.00157 -0.00301 -0.00144 1.92670 A10 1.90783 0.00009 -0.00075 0.00139 0.00066 1.90848 A11 1.92682 0.00017 0.00075 -0.00230 -0.00155 1.92527 A12 1.85569 -0.00006 -0.00030 -0.00002 -0.00033 1.85536 A13 1.91576 -0.00010 -0.00040 -0.00180 -0.00223 1.91353 A14 1.91976 -0.00003 0.00071 -0.00143 -0.00072 1.91904 A15 1.95931 -0.00008 -0.00155 0.00397 0.00233 1.96164 A16 1.84948 -0.00003 -0.00087 0.00074 -0.00012 1.84937 A17 1.91939 0.00014 0.00227 -0.00336 -0.00108 1.91831 A18 1.89686 0.00012 0.00000 0.00170 0.00170 1.89856 A19 1.91981 -0.00011 0.00054 -0.00144 -0.00090 1.91891 A20 1.91538 -0.00002 -0.00029 -0.00111 -0.00144 1.91394 A21 1.95944 -0.00004 -0.00180 0.00344 0.00159 1.96102 A22 1.84922 -0.00002 -0.00084 0.00096 0.00014 1.84937 A23 1.89655 0.00020 0.00027 0.00209 0.00235 1.89891 A24 1.92013 0.00001 0.00227 -0.00408 -0.00181 1.91832 A25 2.00806 -0.00018 -0.00013 -0.00130 -0.00134 2.00672 A26 2.15358 0.00044 0.00026 0.00036 0.00063 2.15421 A27 2.12141 -0.00025 -0.00062 0.00114 0.00062 2.12204 A28 2.15358 0.00040 0.00031 0.00049 0.00085 2.15443 A29 2.00915 -0.00028 -0.00032 -0.00189 -0.00206 2.00709 A30 2.12046 -0.00012 -0.00037 0.00140 0.00118 2.12164 D1 -1.06003 0.00034 -0.00308 0.01832 0.01524 -1.04479 D2 1.04504 0.00026 -0.00481 0.02246 0.01764 1.06268 D3 3.08480 0.00027 -0.00459 0.02036 0.01577 3.10057 D4 1.04439 0.00029 -0.00457 0.02314 0.01856 1.06294 D5 -3.13373 0.00021 -0.00631 0.02727 0.02096 -3.11278 D6 -1.09397 0.00021 -0.00609 0.02517 0.01908 -1.07489 D7 3.08395 0.00032 -0.00415 0.02133 0.01718 3.10113 D8 -1.09417 0.00024 -0.00588 0.02547 0.01958 -1.07459 D9 0.94560 0.00024 -0.00566 0.02336 0.01770 0.96330 D10 -1.33298 -0.00008 0.00636 -0.01238 -0.00604 -1.33902 D11 2.92231 0.00003 0.00722 -0.01206 -0.00486 2.91745 D12 0.78118 0.00007 0.00583 -0.00841 -0.00260 0.77858 D13 2.84235 -0.00002 0.00765 -0.01626 -0.00862 2.83373 D14 0.81445 0.00009 0.00850 -0.01594 -0.00744 0.80701 D15 -1.32668 0.00013 0.00711 -0.01228 -0.00518 -1.33186 D16 0.80709 -0.00011 0.00789 -0.01600 -0.00811 0.79898 D17 -1.22081 0.00000 0.00875 -0.01568 -0.00693 -1.22775 D18 2.92124 0.00004 0.00736 -0.01203 -0.00467 2.91657 D19 2.92350 -0.00001 0.00540 -0.01543 -0.01005 2.91345 D20 -1.33128 -0.00013 0.00453 -0.01641 -0.01190 -1.34318 D21 0.78314 -0.00006 0.00392 -0.01257 -0.00867 0.77446 D22 0.81480 0.00012 0.00699 -0.01841 -0.01142 0.80338 D23 2.84320 0.00000 0.00612 -0.01939 -0.01327 2.82994 D24 -1.32556 0.00008 0.00552 -0.01555 -0.01004 -1.33560 D25 -1.22056 0.00003 0.00737 -0.01788 -0.01051 -1.23108 D26 0.80784 -0.00008 0.00650 -0.01886 -0.01236 0.79548 D27 2.92226 -0.00001 0.00590 -0.01503 -0.00913 2.91313 D28 -0.26270 -0.00022 -0.00999 0.00020 -0.00980 -0.27251 D29 2.87861 -0.00003 0.00721 -0.00894 -0.00174 2.87687 D30 -2.40101 -0.00012 -0.00992 0.00217 -0.00778 -2.40879 D31 0.74030 0.00007 0.00727 -0.00697 0.00029 0.74059 D32 1.86482 -0.00022 -0.01017 0.00217 -0.00800 1.85681 D33 -1.27706 -0.00003 0.00703 -0.00697 0.00006 -1.27700 D34 2.86374 0.00023 0.01397 0.00885 0.02280 2.88654 D35 -0.26060 -0.00037 -0.01206 -0.00428 -0.01635 -0.27695 D36 -1.29198 0.00020 0.01361 0.01073 0.02434 -1.26764 D37 1.86686 -0.00040 -0.01242 -0.00240 -0.01481 1.85205 D38 0.72530 0.00029 0.01405 0.01082 0.02485 0.75014 D39 -2.39904 -0.00031 -0.01197 -0.00231 -0.01430 -2.41335 D40 -0.00508 0.00035 0.01475 0.00873 0.02345 0.01837 D41 3.13682 0.00015 -0.00355 0.01843 0.01487 -3.13150 D42 -3.12833 -0.00029 -0.01294 -0.00521 -0.01819 3.13667 D43 0.01356 -0.00049 -0.03123 0.00449 -0.02677 -0.01321 Item Value Threshold Converged? Maximum Force 0.004768 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.029870 0.001800 NO RMS Displacement 0.008044 0.001200 NO Predicted change in Energy=-8.541970D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988418 -0.899142 -0.052542 2 6 0 -1.457668 -0.941126 0.035365 3 6 0 -0.870690 0.479344 0.008745 4 6 0 -3.580197 -0.111320 1.127297 5 1 0 0.196067 0.447098 0.306749 6 1 0 -1.153004 -1.446641 0.972866 7 1 0 -1.041369 -1.543238 -0.790759 8 1 0 -3.293496 -0.420335 -1.003863 9 1 0 -3.400380 -1.922880 -0.074686 10 1 0 -3.559860 -0.733258 2.045918 11 1 0 -4.648528 0.107458 0.931062 12 1 0 -0.886184 0.876064 -1.027305 13 6 0 -2.837062 1.165598 1.391200 14 1 0 -3.352955 1.872212 2.038936 15 6 0 -1.621890 1.425216 0.899589 16 1 0 -1.106310 2.358686 1.118226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533847 0.000000 3 C 2.527598 1.537201 0.000000 4 C 1.537168 2.527058 2.990229 0.000000 5 H 3.475974 2.176156 1.108069 3.904522 0.000000 6 H 2.172547 1.107823 2.172245 2.774562 2.418667 7 H 2.179639 1.103778 2.181554 3.489266 2.587897 8 H 1.107854 2.172897 2.775749 2.172448 3.827165 9 H 1.103741 2.179468 3.489551 2.181479 4.323970 10 H 2.181191 2.916289 3.584984 1.109542 4.304060 11 H 2.176392 3.476117 3.906536 1.108018 4.896450 12 H 2.919059 2.181293 1.109515 3.588167 1.770587 13 C 2.523975 2.859948 2.499749 1.500804 3.300325 14 H 3.491070 3.939706 3.496197 2.194795 4.198449 15 C 2.859474 2.524566 1.500860 2.499552 2.147822 16 H 3.940364 3.490674 2.195084 3.495873 2.451295 6 7 8 9 10 6 H 0.000000 7 H 1.769793 0.000000 8 H 3.089088 2.525550 0.000000 9 H 2.524850 2.494357 1.769869 0.000000 10 H 2.730076 3.878866 3.077342 2.436719 0.000000 11 H 3.825658 4.324473 2.420457 2.586828 1.770566 12 H 3.076821 2.435787 2.734291 3.881076 4.379858 13 C 3.136056 3.914493 2.908580 3.464801 2.134654 14 H 4.122023 5.001591 3.810240 4.344235 2.613682 15 C 2.910805 3.464969 3.134239 3.914332 3.119104 16 H 3.808388 4.344359 4.124318 5.001760 4.054706 11 12 13 14 15 11 H 0.000000 12 H 4.310590 0.000000 13 C 2.147742 3.120724 0.000000 14 H 2.453620 4.059446 1.088582 0.000000 15 C 3.301215 2.134421 1.336311 2.120024 0.000000 16 H 4.201234 2.617236 2.119782 2.476242 1.088572 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 0.699703 -1.192140 0.315227 2 6 0 -0.698834 -1.192754 -0.314679 3 6 0 -1.490839 0.052844 0.114507 4 6 0 1.490507 0.053544 -0.115801 5 1 0 -2.391355 0.159247 -0.522335 6 1 0 -0.609117 -1.208235 -1.418755 7 1 0 -1.246040 -2.109744 -0.035361 8 1 0 0.610482 -1.206728 1.419386 9 1 0 1.247287 -2.108989 0.036332 10 1 0 1.859691 -0.073145 -1.154424 11 1 0 2.393370 0.159596 0.517678 12 1 0 -1.863918 -0.074472 1.151631 13 6 0 0.666350 1.305798 -0.044830 14 1 0 1.234072 2.233215 -0.095822 15 6 0 -0.666744 1.305443 0.047837 16 1 0 -1.235330 2.232847 0.088108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7173546 4.5422773 2.5487387 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 146.4800098131 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000029 -0.000574 -0.000498 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.616698997447E-02 A.U. after 12 cycles NFock= 11 Conv=0.19D-08 -V/T= 0.9997 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 -0.000316498 0.000495959 -0.000409573 2 6 0.000320053 -0.000035105 0.000651119 3 6 0.000239331 -0.000045357 0.000233194 4 6 -0.000433322 0.000311273 -0.000536844 5 1 0.000067183 0.000032496 -0.000127705 6 1 -0.000111557 -0.000120905 -0.000252333 7 1 0.000147058 0.000033642 -0.000374614 8 1 0.000137207 -0.000275967 0.000078577 9 1 -0.000166687 -0.000308036 0.000220321 10 1 0.000122093 -0.000113638 0.000248510 11 1 -0.000100188 -0.000118234 0.000069849 12 1 -0.000103729 0.000099030 -0.000282679 13 6 -0.000522527 -0.000255944 0.000908200 14 1 -0.000276801 0.000070480 -0.000248272 15 6 0.000903774 0.000186545 0.000063747 16 1 0.000094610 0.000043761 -0.000241495 ------------------------------------------------------------------- Cartesian Forces: Max 0.000908200 RMS 0.000313800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001163655 RMS 0.000176765 Search for a local minimum. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -7.61D-05 DEPred=-8.54D-05 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 9.49D-02 DXNew= 3.9103D+00 2.8475D-01 Trust test= 8.90D-01 RLast= 9.49D-02 DXMaxT set to 2.33D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00334 0.00625 0.00710 0.00812 0.01663 Eigenvalues --- 0.03107 0.03344 0.04224 0.04367 0.05050 Eigenvalues --- 0.05393 0.05853 0.06030 0.07535 0.08147 Eigenvalues --- 0.08163 0.09395 0.09478 0.09535 0.11712 Eigenvalues --- 0.12238 0.13834 0.16003 0.18439 0.18644 Eigenvalues --- 0.21977 0.28529 0.29190 0.29881 0.30744 Eigenvalues --- 0.30855 0.31215 0.31385 0.31390 0.31466 Eigenvalues --- 0.31469 0.31566 0.31762 0.34699 0.36742 Eigenvalues --- 0.37231 0.62613 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.80029159D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93535 0.04427 -0.00950 0.02988 Iteration 1 RMS(Cart)= 0.00676323 RMS(Int)= 0.00004433 Iteration 2 RMS(Cart)= 0.00004598 RMS(Int)= 0.00001970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89855 0.00047 0.00018 0.00170 0.00186 2.90042 R2 2.90483 0.00015 0.00000 0.00088 0.00087 2.90570 R3 2.09354 -0.00022 -0.00024 -0.00073 -0.00098 2.09257 R4 2.08577 0.00034 0.00001 0.00091 0.00092 2.08669 R5 2.90489 0.00015 -0.00001 0.00068 0.00066 2.90555 R6 2.09348 -0.00019 -0.00023 -0.00063 -0.00086 2.09262 R7 2.08584 0.00032 0.00001 0.00085 0.00085 2.08669 R8 2.09395 0.00003 -0.00041 0.00108 0.00066 2.09461 R9 2.09668 0.00030 0.00047 0.00007 0.00054 2.09722 R10 2.83621 0.00018 -0.00005 0.00090 0.00086 2.83707 R11 2.09673 0.00027 0.00047 -0.00004 0.00042 2.09715 R12 2.09385 0.00006 -0.00040 0.00109 0.00069 2.09454 R13 2.83611 0.00020 -0.00005 0.00116 0.00111 2.83722 R14 2.05712 0.00003 -0.00007 0.00011 0.00004 2.05716 R15 2.52526 0.00116 0.00018 -0.00072 -0.00053 2.52473 R16 2.05710 0.00003 -0.00007 0.00019 0.00011 2.05722 A1 1.93290 0.00014 -0.00078 0.00337 0.00258 1.93548 A2 1.91332 -0.00011 -0.00002 -0.00067 -0.00070 1.91262 A3 1.92650 0.00000 0.00033 -0.00148 -0.00114 1.92536 A4 1.90877 0.00005 0.00049 0.00154 0.00203 1.91080 A5 1.92525 -0.00012 -0.00005 -0.00263 -0.00268 1.92257 A6 1.85548 0.00003 0.00006 -0.00026 -0.00020 1.85528 A7 1.93349 0.00006 -0.00084 0.00213 0.00130 1.93479 A8 1.91288 -0.00004 0.00005 0.00052 0.00055 1.91343 A9 1.92670 -0.00001 0.00030 -0.00210 -0.00180 1.92490 A10 1.90848 0.00008 0.00053 0.00233 0.00286 1.91134 A11 1.92527 -0.00010 -0.00007 -0.00289 -0.00296 1.92231 A12 1.85536 0.00002 0.00008 -0.00003 0.00005 1.85541 A13 1.91353 0.00003 0.00062 0.00035 0.00096 1.91450 A14 1.91904 -0.00004 -0.00042 -0.00179 -0.00220 1.91684 A15 1.96164 0.00001 -0.00021 0.00190 0.00174 1.96338 A16 1.84937 -0.00001 -0.00020 -0.00010 -0.00030 1.84906 A17 1.91831 0.00004 0.00106 -0.00028 0.00077 1.91908 A18 1.89856 -0.00003 -0.00091 -0.00021 -0.00113 1.89743 A19 1.91891 0.00002 -0.00040 -0.00133 -0.00172 1.91720 A20 1.91394 -0.00003 0.00058 -0.00042 0.00017 1.91411 A21 1.96102 0.00000 -0.00016 0.00291 0.00278 1.96380 A22 1.84937 -0.00001 -0.00020 -0.00017 -0.00038 1.84898 A23 1.89891 -0.00011 -0.00096 -0.00117 -0.00213 1.89678 A24 1.91832 0.00012 0.00108 -0.00002 0.00106 1.91938 A25 2.00672 -0.00011 -0.00003 -0.00095 -0.00101 2.00571 A26 2.15421 -0.00009 -0.00022 0.00012 -0.00008 2.15413 A27 2.12204 0.00020 0.00027 0.00104 0.00128 2.12331 A28 2.15443 -0.00006 -0.00022 -0.00024 -0.00050 2.15393 A29 2.00709 -0.00017 -0.00012 -0.00134 -0.00157 2.00552 A30 2.12164 0.00023 0.00035 0.00141 0.00165 2.12329 D1 -1.04479 -0.00002 -0.00211 0.01220 0.01008 -1.03470 D2 1.06268 0.00009 -0.00196 0.01681 0.01485 1.07752 D3 3.10057 0.00008 -0.00167 0.01585 0.01419 3.11475 D4 1.06294 0.00006 -0.00201 0.01584 0.01382 1.07677 D5 -3.11278 0.00018 -0.00186 0.02045 0.01859 -3.09419 D6 -1.07489 0.00017 -0.00157 0.01949 0.01792 -1.05696 D7 3.10113 0.00004 -0.00175 0.01425 0.01250 3.11364 D8 -1.07459 0.00015 -0.00160 0.01887 0.01727 -1.05732 D9 0.96330 0.00014 -0.00130 0.01791 0.01661 0.97991 D10 -1.33902 0.00003 0.00321 -0.00946 -0.00624 -1.34526 D11 2.91745 0.00004 0.00335 -0.00824 -0.00489 2.91256 D12 0.77858 -0.00009 0.00163 -0.00992 -0.00829 0.77029 D13 2.83373 0.00004 0.00342 -0.01177 -0.00836 2.82538 D14 0.80701 0.00005 0.00356 -0.01056 -0.00700 0.80001 D15 -1.33186 -0.00008 0.00184 -0.01224 -0.01040 -1.34226 D16 0.79898 0.00004 0.00308 -0.01084 -0.00776 0.79122 D17 -1.22775 0.00005 0.00322 -0.00963 -0.00641 -1.23415 D18 2.91657 -0.00008 0.00150 -0.01131 -0.00981 2.90676 D19 2.91345 0.00008 0.00364 -0.00124 0.00240 2.91585 D20 -1.34318 0.00006 0.00352 -0.00219 0.00133 -1.34185 D21 0.77446 0.00000 0.00195 -0.00243 -0.00048 0.77399 D22 0.80338 0.00005 0.00378 -0.00477 -0.00099 0.80239 D23 2.82994 0.00003 0.00366 -0.00571 -0.00206 2.82788 D24 -1.33560 -0.00004 0.00209 -0.00596 -0.00387 -1.33947 D25 -1.23108 0.00003 0.00342 -0.00444 -0.00102 -1.23210 D26 0.79548 0.00001 0.00329 -0.00538 -0.00209 0.79339 D27 2.91313 -0.00005 0.00173 -0.00563 -0.00390 2.90922 D28 -0.27251 -0.00006 -0.00126 -0.00882 -0.01007 -0.28258 D29 2.87687 0.00010 -0.00191 0.01579 0.01387 2.89074 D30 -2.40879 -0.00013 -0.00271 -0.01037 -0.01307 -2.42186 D31 0.74059 0.00003 -0.00336 0.01424 0.01087 0.75146 D32 1.85681 -0.00013 -0.00252 -0.00998 -0.01250 1.84431 D33 -1.27700 0.00003 -0.00317 0.01463 0.01145 -1.26555 D34 2.88654 -0.00011 -0.00341 -0.01150 -0.01491 2.87163 D35 -0.27695 0.00008 -0.00090 -0.00064 -0.00155 -0.27850 D36 -1.26764 -0.00015 -0.00465 -0.01209 -0.01674 -1.28439 D37 1.85205 0.00004 -0.00214 -0.00123 -0.00338 1.84867 D38 0.75014 -0.00016 -0.00486 -0.01297 -0.01782 0.73232 D39 -2.41335 0.00003 -0.00236 -0.00211 -0.00446 -2.41781 D40 0.01837 0.00000 0.00065 0.01054 0.01120 0.02957 D41 -3.13150 -0.00017 0.00134 -0.01565 -0.01433 3.13736 D42 3.13667 0.00019 0.00332 0.02207 0.02540 -3.12112 D43 -0.01321 0.00002 0.00400 -0.00412 -0.00012 -0.01333 Item Value Threshold Converged? Maximum Force 0.001164 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.020186 0.001800 NO RMS Displacement 0.006759 0.001200 NO Predicted change in Energy=-2.013459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988431 -0.901255 -0.050398 2 6 0 -1.456401 -0.941697 0.033041 3 6 0 -0.869412 0.479254 0.012833 4 6 0 -3.581038 -0.109037 1.126679 5 1 0 0.199217 0.446123 0.305286 6 1 0 -1.147957 -1.456083 0.963917 7 1 0 -1.043067 -1.535712 -0.801000 8 1 0 -3.295918 -0.430571 -1.004393 9 1 0 -3.398814 -1.926298 -0.064129 10 1 0 -3.563652 -0.730541 2.045923 11 1 0 -4.649068 0.111053 0.928224 12 1 0 -0.890048 0.880378 -1.021738 13 6 0 -2.835755 1.166499 1.394523 14 1 0 -3.360040 1.879637 2.028254 15 6 0 -1.617199 1.422417 0.910165 16 1 0 -1.104360 2.359567 1.119612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534834 0.000000 3 C 2.529831 1.537551 0.000000 4 C 1.537629 2.530504 2.989925 0.000000 5 H 3.478942 2.177436 1.108420 3.908096 0.000000 6 H 2.173479 1.107367 2.174322 2.785840 2.422201 7 H 2.179536 1.104229 2.180038 3.491796 2.587433 8 H 1.107338 2.172865 2.783965 2.173970 3.834035 9 H 1.104227 2.179875 3.491487 2.180291 4.325584 10 H 2.180501 2.921779 3.585525 1.109765 4.309703 11 H 2.177196 3.478902 3.906316 1.108383 4.899611 12 H 2.919063 2.180200 1.109803 3.582745 1.770895 13 C 2.527195 2.863693 2.499575 1.501392 3.304003 14 H 3.491740 3.945205 3.496602 2.194653 4.206173 15 C 2.863985 2.526705 1.501315 2.499778 2.149046 16 H 3.943553 3.493267 2.194479 3.496854 2.454325 6 7 8 9 10 6 H 0.000000 7 H 1.769823 0.000000 8 H 3.088633 2.517547 0.000000 9 H 2.518797 2.499016 1.769713 0.000000 10 H 2.744582 3.886723 3.076701 2.430910 0.000000 11 H 3.836009 4.324961 2.420615 2.588184 1.770779 12 H 3.077076 2.430974 2.739909 3.884374 4.376501 13 C 3.148336 3.916120 2.918421 3.465558 2.133756 14 H 4.141636 5.003764 3.812889 4.343353 2.618167 15 C 2.916992 3.465291 3.149158 3.916286 3.116706 16 H 3.819074 4.343467 4.135118 5.003440 4.056469 11 12 13 14 15 11 H 0.000000 12 H 4.304003 0.000000 13 C 2.149303 3.115439 0.000000 14 H 2.449397 4.049918 1.088603 0.000000 15 C 3.303366 2.134199 1.336030 2.120535 0.000000 16 H 4.202071 2.611381 2.120546 2.478721 1.088633 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 0.699303 -1.195298 0.311772 2 6 0 -0.703186 -1.193324 -0.311715 3 6 0 -1.490289 0.056552 0.115300 4 6 0 1.490778 0.052120 -0.114633 5 1 0 -2.395075 0.162003 -0.516236 6 1 0 -0.619612 -1.218529 -1.415636 7 1 0 -1.252534 -2.106165 -0.021438 8 1 0 0.614767 -1.219532 1.415612 9 1 0 1.246089 -2.110042 0.022663 10 1 0 1.860775 -0.073268 -1.153362 11 1 0 2.393770 0.155902 0.519675 12 1 0 -1.857193 -0.066791 1.155412 13 6 0 0.668432 1.306358 -0.045270 14 1 0 1.240181 2.232123 -0.078728 15 6 0 -0.664810 1.308353 0.040958 16 1 0 -1.232541 2.235734 0.093572 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7088670 4.5414543 2.5440136 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 146.4326892740 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000024 -0.000516 0.000883 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.617150536735E-02 A.U. after 10 cycles NFock= 9 Conv=0.57D-08 -V/T= 0.9997 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 0.000101188 0.000492970 0.000012390 2 6 -0.000112491 0.000233672 0.000359694 3 6 0.000321836 -0.000407055 0.000853641 4 6 0.000042243 0.000179394 -0.000239729 5 1 -0.000198336 -0.000060481 -0.000121092 6 1 -0.000106867 0.000074644 -0.000105654 7 1 0.000075192 -0.000044792 -0.000192764 8 1 0.000058179 -0.000052439 0.000071000 9 1 -0.000045901 -0.000169831 0.000116833 10 1 0.000060666 -0.000123792 0.000220197 11 1 0.000218505 -0.000071793 0.000042729 12 1 -0.000091553 0.000188127 -0.000141874 13 6 -0.001322964 -0.000379197 0.000101131 14 1 0.000091833 -0.000183252 0.000260279 15 6 0.000648710 0.000573521 -0.001631583 16 1 0.000259761 -0.000249696 0.000394799 ------------------------------------------------------------------- Cartesian Forces: Max 0.001631583 RMS 0.000398526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001139416 RMS 0.000176934 Search for a local minimum. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -4.52D-06 DEPred=-2.01D-05 R= 2.24D-01 Trust test= 2.24D-01 RLast= 7.42D-02 DXMaxT set to 2.33D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00256 0.00594 0.00635 0.01532 0.01658 Eigenvalues --- 0.03280 0.03394 0.04225 0.04368 0.05044 Eigenvalues --- 0.05385 0.05857 0.06006 0.07537 0.08162 Eigenvalues --- 0.08172 0.09415 0.09524 0.09665 0.11755 Eigenvalues --- 0.12263 0.13769 0.16004 0.18430 0.18675 Eigenvalues --- 0.21977 0.28537 0.29195 0.29852 0.30840 Eigenvalues --- 0.30954 0.31136 0.31387 0.31394 0.31467 Eigenvalues --- 0.31470 0.31602 0.32016 0.35239 0.37089 Eigenvalues --- 0.37234 0.67208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.55782714D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.54744 0.55930 -0.06247 -0.08834 0.04408 Iteration 1 RMS(Cart)= 0.00287591 RMS(Int)= 0.00002162 Iteration 2 RMS(Cart)= 0.00001682 RMS(Int)= 0.00001163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90042 -0.00015 -0.00097 0.00118 0.00021 2.90062 R2 2.90570 -0.00030 -0.00053 0.00017 -0.00036 2.90534 R3 2.09257 -0.00010 0.00014 -0.00052 -0.00038 2.09219 R4 2.08669 0.00017 -0.00052 0.00113 0.00060 2.08729 R5 2.90555 -0.00027 -0.00043 0.00028 -0.00014 2.90541 R6 2.09262 -0.00015 0.00011 -0.00053 -0.00042 2.09220 R7 2.08669 0.00020 -0.00049 0.00111 0.00062 2.08731 R8 2.09461 -0.00022 -0.00020 0.00007 -0.00013 2.09448 R9 2.09722 0.00020 -0.00029 0.00071 0.00041 2.09764 R10 2.83707 -0.00038 -0.00040 -0.00005 -0.00045 2.83662 R11 2.09715 0.00025 -0.00026 0.00072 0.00046 2.09761 R12 2.09454 -0.00023 -0.00024 0.00011 -0.00013 2.09441 R13 2.83722 -0.00038 -0.00058 0.00000 -0.00058 2.83664 R14 2.05716 -0.00001 -0.00005 -0.00013 -0.00018 2.05698 R15 2.52473 0.00114 -0.00088 0.00265 0.00177 2.52650 R16 2.05722 -0.00002 -0.00005 -0.00012 -0.00017 2.05705 A1 1.93548 0.00007 -0.00123 0.00131 0.00009 1.93558 A2 1.91262 0.00000 0.00036 0.00016 0.00051 1.91313 A3 1.92536 -0.00005 0.00017 -0.00104 -0.00086 1.92450 A4 1.91080 0.00004 -0.00014 0.00148 0.00134 1.91214 A5 1.92257 -0.00009 0.00073 -0.00210 -0.00138 1.92119 A6 1.85528 0.00004 0.00017 0.00016 0.00033 1.85562 A7 1.93479 0.00019 -0.00062 0.00158 0.00096 1.93575 A8 1.91343 -0.00011 -0.00027 -0.00018 -0.00045 1.91297 A9 1.92490 -0.00003 0.00052 -0.00086 -0.00034 1.92456 A10 1.91134 -0.00001 -0.00054 0.00128 0.00074 1.91208 A11 1.92231 -0.00011 0.00087 -0.00198 -0.00112 1.92120 A12 1.85541 0.00006 0.00005 0.00011 0.00017 1.85558 A13 1.91450 -0.00006 -0.00015 0.00027 0.00014 1.91463 A14 1.91684 0.00009 0.00035 -0.00081 -0.00046 1.91638 A15 1.96338 -0.00002 -0.00027 0.00126 0.00103 1.96441 A16 1.84906 0.00001 0.00012 -0.00017 -0.00007 1.84900 A17 1.91908 0.00012 -0.00003 0.00086 0.00084 1.91992 A18 1.89743 -0.00014 -0.00005 -0.00152 -0.00157 1.89586 A19 1.91720 -0.00003 0.00015 -0.00099 -0.00083 1.91636 A20 1.91411 0.00003 0.00028 0.00040 0.00069 1.91481 A21 1.96380 0.00000 -0.00077 0.00109 0.00037 1.96417 A22 1.84898 0.00001 0.00019 -0.00011 0.00006 1.84905 A23 1.89678 -0.00001 0.00041 -0.00125 -0.00084 1.89594 A24 1.91938 0.00000 -0.00027 0.00077 0.00051 1.91989 A25 2.00571 -0.00002 0.00024 -0.00038 -0.00019 2.00552 A26 2.15413 -0.00009 -0.00011 -0.00027 -0.00040 2.15373 A27 2.12331 0.00011 -0.00010 0.00062 0.00047 2.12379 A28 2.15393 -0.00012 0.00010 -0.00019 -0.00008 2.15385 A29 2.00552 0.00001 0.00032 -0.00045 -0.00015 2.00537 A30 2.12329 0.00012 -0.00016 0.00075 0.00058 2.12387 D1 -1.03470 -0.00009 -0.00333 0.00525 0.00191 -1.03279 D2 1.07752 -0.00005 -0.00459 0.00776 0.00316 1.08069 D3 3.11475 -0.00006 -0.00437 0.00728 0.00290 3.11766 D4 1.07677 -0.00001 -0.00407 0.00805 0.00398 1.08075 D5 -3.09419 0.00003 -0.00532 0.01056 0.00524 -3.08896 D6 -1.05696 0.00002 -0.00511 0.01008 0.00497 -1.05199 D7 3.11364 0.00001 -0.00354 0.00773 0.00419 3.11782 D8 -1.05732 0.00005 -0.00480 0.01024 0.00544 -1.05188 D9 0.97991 0.00004 -0.00458 0.00976 0.00518 0.98508 D10 -1.34526 0.00009 0.00344 -0.00099 0.00246 -1.34280 D11 2.91256 0.00007 0.00298 -0.00052 0.00246 2.91502 D12 0.77029 0.00005 0.00360 -0.00255 0.00105 0.77134 D13 2.82538 0.00002 0.00389 -0.00301 0.00088 2.82626 D14 0.80001 0.00001 0.00343 -0.00254 0.00088 0.80089 D15 -1.34226 -0.00001 0.00405 -0.00457 -0.00053 -1.34279 D16 0.79122 0.00000 0.00335 -0.00286 0.00049 0.79170 D17 -1.23415 -0.00001 0.00288 -0.00239 0.00049 -1.23366 D18 2.90676 -0.00003 0.00350 -0.00442 -0.00092 2.90584 D19 2.91585 0.00000 -0.00054 -0.00177 -0.00231 2.91355 D20 -1.34185 0.00003 -0.00029 -0.00229 -0.00257 -1.34442 D21 0.77399 -0.00010 -0.00025 -0.00395 -0.00420 0.76979 D22 0.80239 0.00003 0.00057 -0.00341 -0.00285 0.79954 D23 2.82788 0.00005 0.00081 -0.00393 -0.00312 2.82476 D24 -1.33947 -0.00008 0.00085 -0.00559 -0.00474 -1.34421 D25 -1.23210 0.00002 0.00032 -0.00315 -0.00284 -1.23494 D26 0.79339 0.00005 0.00056 -0.00367 -0.00311 0.79028 D27 2.90922 -0.00008 0.00060 -0.00533 -0.00473 2.90449 D28 -0.28258 0.00017 0.00386 0.00039 0.00425 -0.27833 D29 2.89074 -0.00019 -0.00983 -0.00348 -0.01330 2.87744 D30 -2.42186 0.00018 0.00420 -0.00146 0.00275 -2.41912 D31 0.75146 -0.00019 -0.00948 -0.00534 -0.01481 0.73665 D32 1.84431 0.00018 0.00414 -0.00087 0.00326 1.84757 D33 -1.26555 -0.00018 -0.00955 -0.00474 -0.01430 -1.27985 D34 2.87163 0.00016 0.00448 0.00360 0.00807 2.87970 D35 -0.27850 -0.00004 -0.00032 -0.00115 -0.00147 -0.27997 D36 -1.28439 0.00011 0.00450 0.00218 0.00667 -1.27771 D37 1.84867 -0.00009 -0.00030 -0.00257 -0.00287 1.84580 D38 0.73232 0.00013 0.00478 0.00177 0.00656 0.73887 D39 -2.41781 -0.00008 -0.00002 -0.00298 -0.00299 -2.42080 D40 0.02957 -0.00007 -0.00365 0.00225 -0.00140 0.02817 D41 3.13736 0.00031 0.01093 0.00635 0.01730 -3.12853 D42 -3.12112 -0.00029 -0.00876 -0.00282 -0.01158 -3.13270 D43 -0.01333 0.00009 0.00583 0.00129 0.00712 -0.00621 Item Value Threshold Converged? Maximum Force 0.001139 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.012039 0.001800 NO RMS Displacement 0.002875 0.001200 NO Predicted change in Energy=-1.496051D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988932 -0.901461 -0.050455 2 6 0 -1.456744 -0.941012 0.032536 3 6 0 -0.869290 0.479672 0.012928 4 6 0 -3.581605 -0.107976 1.125486 5 1 0 0.198721 0.446455 0.307367 6 1 0 -1.148263 -1.456757 0.962380 7 1 0 -1.043453 -1.533772 -0.802852 8 1 0 -3.297458 -0.434395 -1.005661 9 1 0 -3.398163 -1.927355 -0.060177 10 1 0 -3.560916 -0.728067 2.045909 11 1 0 -4.650453 0.109388 0.928823 12 1 0 -0.887809 0.879974 -1.022237 13 6 0 -2.838343 1.168915 1.390746 14 1 0 -3.360130 1.878764 2.030046 15 6 0 -1.618962 1.425021 0.905977 16 1 0 -1.100144 2.356339 1.125983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534944 0.000000 3 C 2.530697 1.537475 0.000000 4 C 1.537439 2.530519 2.989945 0.000000 5 H 3.479374 2.177420 1.108352 3.907375 0.000000 6 H 2.173074 1.107142 2.174636 2.786928 2.421905 7 H 2.179635 1.104557 2.179400 3.491934 2.587833 8 H 1.107139 2.173187 2.787300 2.174645 3.837082 9 H 1.104546 2.179581 3.492036 2.179355 4.325232 10 H 2.179902 2.920027 3.582806 1.110008 4.305450 11 H 2.177487 3.479432 3.908090 1.108313 4.900439 12 H 2.921059 2.179959 1.110023 3.584034 1.770969 13 C 2.527092 2.864497 2.500122 1.501084 3.304453 14 H 3.492266 3.945132 3.497215 2.194178 4.205300 15 C 2.864280 2.527316 1.501077 2.500046 2.149394 16 H 3.945224 3.492179 2.194098 3.497213 2.450478 6 7 8 9 10 6 H 0.000000 7 H 1.770017 0.000000 8 H 3.088276 2.516009 0.000000 9 H 2.515776 2.500226 1.770031 0.000000 10 H 2.743341 3.886158 3.076968 2.429069 0.000000 11 H 3.836570 4.325404 2.422503 2.587406 1.770961 12 H 3.076825 2.428688 2.744858 3.886969 4.375478 13 C 3.151829 3.916379 2.919616 3.464890 2.133048 14 H 4.142218 5.003770 3.817086 4.342467 2.614600 15 C 2.920511 3.464933 3.151053 3.916303 3.115512 16 H 3.816908 4.342417 4.142498 5.003788 4.051570 11 12 13 14 15 11 H 0.000000 12 H 4.307891 0.000000 13 C 2.149352 3.116176 0.000000 14 H 2.451187 4.052947 1.088509 0.000000 15 C 3.304746 2.132995 1.336966 2.121575 0.000000 16 H 4.206228 2.615261 2.121652 2.480513 1.088544 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 0.701665 -1.194306 0.311317 2 6 0 -0.701448 -1.194531 -0.311038 3 6 0 -1.490623 0.054498 0.114354 4 6 0 1.490521 0.054600 -0.114898 5 1 0 -2.394560 0.158799 -0.518467 6 1 0 -0.618302 -1.222246 -1.414706 7 1 0 -1.249833 -2.107505 -0.018123 8 1 0 0.618694 -1.221481 1.415009 9 1 0 1.250122 -2.107329 0.018735 10 1 0 1.857439 -0.069309 -1.155155 11 1 0 2.395306 0.158789 0.516662 12 1 0 -1.859043 -0.069535 1.154082 13 6 0 0.667065 1.307595 -0.042933 14 1 0 1.237247 2.233896 -0.084294 15 6 0 -0.667082 1.307510 0.043835 16 1 0 -1.237657 2.233730 0.082430 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7084225 4.5404933 2.5431898 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 146.4245308629 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000028 -0.000093 -0.000782 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618339638891E-02 A.U. after 9 cycles NFock= 8 Conv=0.78D-08 -V/T= 0.9997 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 0.000140657 0.000227544 0.000065395 2 6 -0.000138368 0.000198053 0.000155902 3 6 0.000036991 -0.000163245 0.000300096 4 6 -0.000079847 0.000229240 -0.000392590 5 1 -0.000222893 -0.000038393 -0.000065676 6 1 -0.000038893 0.000081272 -0.000026722 7 1 0.000011778 -0.000036341 -0.000073325 8 1 0.000046613 0.000025743 0.000083748 9 1 -0.000017629 -0.000088612 0.000005304 10 1 0.000017367 -0.000064363 0.000193733 11 1 0.000202986 -0.000085756 -0.000004659 12 1 -0.000015634 0.000107434 -0.000166051 13 6 0.000062211 -0.000241296 0.000056760 14 1 0.000021202 0.000013742 -0.000029385 15 6 0.000071726 -0.000199092 -0.000018281 16 1 -0.000098268 0.000034069 -0.000084249 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392590 RMS 0.000132176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260559 RMS 0.000079046 Search for a local minimum. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -1.19D-05 DEPred=-1.50D-05 R= 7.95D-01 TightC=F SS= 1.41D+00 RLast= 4.01D-02 DXNew= 3.9103D+00 1.2022D-01 Trust test= 7.95D-01 RLast= 4.01D-02 DXMaxT set to 2.33D+00 ITU= 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00311 0.00632 0.00739 0.01652 0.01724 Eigenvalues --- 0.03118 0.03519 0.04232 0.04366 0.05042 Eigenvalues --- 0.05382 0.05858 0.05995 0.07531 0.08170 Eigenvalues --- 0.08171 0.09421 0.09531 0.09738 0.11766 Eigenvalues --- 0.12271 0.13858 0.16004 0.18464 0.18688 Eigenvalues --- 0.21977 0.28500 0.29198 0.29709 0.30611 Eigenvalues --- 0.30841 0.31305 0.31387 0.31395 0.31467 Eigenvalues --- 0.31472 0.31620 0.31820 0.36229 0.37128 Eigenvalues --- 0.37256 0.65538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.08877666D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78547 0.11091 0.04557 0.03983 0.01822 Iteration 1 RMS(Cart)= 0.00136973 RMS(Int)= 0.00000408 Iteration 2 RMS(Cart)= 0.00000122 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90062 -0.00025 -0.00015 -0.00061 -0.00075 2.89987 R2 2.90534 -0.00025 0.00002 -0.00069 -0.00067 2.90467 R3 2.09219 -0.00007 0.00017 -0.00034 -0.00017 2.09202 R4 2.08729 0.00009 -0.00019 0.00041 0.00022 2.08751 R5 2.90541 -0.00026 -0.00002 -0.00071 -0.00073 2.90467 R6 2.09220 -0.00007 0.00017 -0.00035 -0.00018 2.09202 R7 2.08731 0.00008 -0.00019 0.00039 0.00020 2.08751 R8 2.09448 -0.00023 -0.00023 -0.00049 -0.00072 2.09376 R9 2.09764 0.00019 0.00004 0.00059 0.00062 2.09826 R10 2.83662 -0.00022 -0.00003 -0.00051 -0.00054 2.83608 R11 2.09761 0.00020 0.00005 0.00060 0.00065 2.09826 R12 2.09441 -0.00021 -0.00022 -0.00045 -0.00067 2.09374 R13 2.83664 -0.00023 -0.00001 -0.00054 -0.00055 2.83609 R14 2.05698 -0.00002 0.00001 -0.00004 -0.00003 2.05696 R15 2.52650 -0.00013 0.00010 -0.00029 -0.00020 2.52630 R16 2.05705 -0.00003 -0.00001 -0.00006 -0.00007 2.05698 A1 1.93558 0.00003 -0.00058 0.00017 -0.00039 1.93519 A2 1.91313 -0.00002 -0.00005 -0.00006 -0.00011 1.91302 A3 1.92450 -0.00002 0.00052 -0.00036 0.00016 1.92466 A4 1.91214 -0.00001 -0.00052 0.00036 -0.00017 1.91197 A5 1.92119 -0.00001 0.00069 -0.00050 0.00019 1.92137 A6 1.85562 0.00003 -0.00005 0.00040 0.00036 1.85598 A7 1.93575 0.00001 -0.00067 0.00014 -0.00051 1.93524 A8 1.91297 0.00000 0.00007 -0.00004 0.00003 1.91301 A9 1.92456 -0.00002 0.00045 -0.00036 0.00008 1.92465 A10 1.91208 -0.00001 -0.00045 0.00034 -0.00011 1.91197 A11 1.92120 -0.00001 0.00065 -0.00049 0.00016 1.92135 A12 1.85558 0.00002 -0.00003 0.00041 0.00038 1.85597 A13 1.91463 -0.00002 0.00004 -0.00013 -0.00009 1.91455 A14 1.91638 0.00002 0.00034 -0.00002 0.00032 1.91670 A15 1.96441 -0.00002 -0.00062 0.00003 -0.00059 1.96382 A16 1.84900 0.00000 -0.00002 0.00013 0.00011 1.84910 A17 1.91992 0.00003 0.00005 0.00046 0.00051 1.92042 A18 1.89586 -0.00002 0.00024 -0.00045 -0.00021 1.89565 A19 1.91636 0.00004 0.00037 -0.00002 0.00035 1.91671 A20 1.91481 -0.00004 -0.00003 -0.00017 -0.00020 1.91460 A21 1.96417 -0.00003 -0.00056 0.00008 -0.00048 1.96370 A22 1.84905 0.00000 -0.00005 0.00013 0.00008 1.84912 A23 1.89594 -0.00004 0.00017 -0.00046 -0.00029 1.89565 A24 1.91989 0.00005 0.00013 0.00045 0.00058 1.92047 A25 2.00552 0.00003 0.00020 -0.00004 0.00018 2.00570 A26 2.15373 0.00000 0.00005 0.00000 0.00006 2.15379 A27 2.12379 -0.00003 -0.00026 0.00004 -0.00021 2.12358 A28 2.15385 0.00000 0.00001 -0.00002 0.00000 2.15386 A29 2.00537 0.00004 0.00026 -0.00002 0.00025 2.00563 A30 2.12387 -0.00004 -0.00033 0.00003 -0.00028 2.12359 D1 -1.03279 -0.00003 -0.00265 0.00029 -0.00236 -1.03516 D2 1.08069 -0.00002 -0.00360 0.00079 -0.00281 1.07788 D3 3.11766 -0.00001 -0.00333 0.00106 -0.00227 3.11538 D4 1.08075 -0.00003 -0.00371 0.00080 -0.00290 1.07785 D5 -3.08896 -0.00003 -0.00466 0.00130 -0.00335 -3.09231 D6 -1.05199 -0.00001 -0.00439 0.00158 -0.00281 -1.05480 D7 3.11782 -0.00002 -0.00349 0.00105 -0.00244 3.11538 D8 -1.05188 -0.00002 -0.00444 0.00155 -0.00289 -1.05477 D9 0.98508 0.00000 -0.00417 0.00182 -0.00235 0.98273 D10 -1.34280 0.00002 0.00118 0.00005 0.00123 -1.34157 D11 2.91502 0.00001 0.00104 0.00001 0.00105 2.91607 D12 0.77134 -0.00001 0.00128 -0.00051 0.00078 0.77212 D13 2.82626 0.00003 0.00196 -0.00023 0.00173 2.82799 D14 0.80089 0.00002 0.00182 -0.00027 0.00156 0.80245 D15 -1.34279 -0.00001 0.00206 -0.00078 0.00129 -1.34150 D16 0.79170 0.00001 0.00192 -0.00063 0.00129 0.79299 D17 -1.23366 0.00000 0.00179 -0.00067 0.00111 -1.23255 D18 2.90584 -0.00003 0.00203 -0.00119 0.00084 2.90668 D19 2.91355 0.00002 0.00151 0.00027 0.00179 2.91534 D20 -1.34442 0.00003 0.00171 0.00034 0.00205 -1.34237 D21 0.76979 0.00001 0.00184 -0.00024 0.00161 0.77140 D22 0.79954 0.00001 0.00215 0.00000 0.00215 0.80169 D23 2.82476 0.00002 0.00235 0.00006 0.00241 2.82717 D24 -1.34421 0.00000 0.00248 -0.00051 0.00197 -1.34224 D25 -1.23494 0.00000 0.00208 -0.00042 0.00166 -1.23328 D26 0.79028 0.00000 0.00227 -0.00035 0.00192 0.79220 D27 2.90449 -0.00002 0.00241 -0.00093 0.00148 2.90597 D28 -0.27833 -0.00001 -0.00007 0.00037 0.00030 -0.27803 D29 2.87744 0.00004 0.00161 0.00069 0.00230 2.87974 D30 -2.41912 0.00001 0.00027 0.00019 0.00046 -2.41866 D31 0.73665 0.00006 0.00195 0.00051 0.00246 0.73911 D32 1.84757 -0.00001 0.00013 0.00004 0.00017 1.84774 D33 -1.27985 0.00005 0.00181 0.00036 0.00217 -1.27768 D34 2.87970 -0.00002 -0.00106 0.00050 -0.00055 2.87915 D35 -0.27997 0.00003 0.00054 0.00065 0.00120 -0.27878 D36 -1.27771 0.00000 -0.00083 0.00020 -0.00063 -1.27834 D37 1.84580 0.00004 0.00077 0.00035 0.00112 1.84692 D38 0.73887 0.00001 -0.00072 0.00034 -0.00038 0.73849 D39 -2.42080 0.00005 0.00087 0.00049 0.00137 -2.41943 D40 0.02817 -0.00001 -0.00117 -0.00060 -0.00177 0.02640 D41 -3.12853 -0.00006 -0.00296 -0.00094 -0.00390 -3.13243 D42 -3.13270 0.00004 0.00054 -0.00044 0.00010 -3.13260 D43 -0.00621 -0.00001 -0.00125 -0.00078 -0.00203 -0.00824 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.005037 0.001800 NO RMS Displacement 0.001370 0.001200 NO Predicted change in Energy=-1.505058D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988622 -0.900588 -0.050825 2 6 0 -1.456927 -0.940930 0.033527 3 6 0 -0.869494 0.479328 0.012774 4 6 0 -3.581340 -0.108354 1.125471 5 1 0 0.198375 0.446060 0.306287 6 1 0 -1.149551 -1.455342 0.964363 7 1 0 -1.043124 -1.534845 -0.800928 8 1 0 -3.295897 -0.431729 -1.005453 9 1 0 -3.398511 -1.926324 -0.062278 10 1 0 -3.560613 -0.729051 2.045898 11 1 0 -4.649847 0.108852 0.928788 12 1 0 -0.888911 0.879659 -1.022716 13 6 0 -2.837737 1.167839 1.391494 14 1 0 -3.359317 1.877803 2.030809 15 6 0 -1.618918 1.424401 0.905844 16 1 0 -1.101509 2.356955 1.123742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534547 0.000000 3 C 2.529608 1.537088 0.000000 4 C 1.537083 2.529557 2.989577 0.000000 5 H 3.478210 2.176732 1.107972 3.907005 0.000000 6 H 2.172681 1.107048 2.174144 2.784589 2.421838 7 H 2.179426 1.104664 2.179254 3.491193 2.586741 8 H 1.107050 2.172689 2.784644 2.174140 3.834203 9 H 1.104660 2.179433 3.491234 2.179264 4.324539 10 H 2.180103 2.918908 3.582721 1.110351 4.305476 11 H 2.176759 3.478258 3.907352 1.107958 4.899641 12 H 2.919356 2.180100 1.110353 3.583302 1.771003 13 C 2.526151 2.863148 2.499778 1.500794 3.304030 14 H 3.491428 3.943790 3.496772 2.194026 4.204882 15 C 2.863019 2.526255 1.500791 2.499735 2.149226 16 H 3.943652 3.491552 2.193984 3.496758 2.451419 6 7 8 9 10 6 H 0.000000 7 H 1.770283 0.000000 8 H 3.087841 2.516681 0.000000 9 H 2.516672 2.499341 1.770289 0.000000 10 H 2.740518 3.884774 3.077209 2.429845 0.000000 11 H 3.834064 4.324593 2.422126 2.586502 1.771002 12 H 3.077117 2.429568 2.741098 3.885110 4.375195 13 C 3.148570 3.915590 2.917856 3.464356 2.132835 14 H 4.138868 5.002964 3.815344 4.342111 2.614658 15 C 2.918330 3.464353 3.148100 3.915555 3.115647 16 H 3.815930 4.342104 4.138306 5.002934 4.052283 11 12 13 14 15 11 H 0.000000 12 H 4.306641 0.000000 13 C 2.149255 3.115988 0.000000 14 H 2.451348 4.052556 1.088494 0.000000 15 C 3.304199 2.132838 1.336861 2.121346 0.000000 16 H 4.205078 2.614362 2.121362 2.479930 1.088508 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 0.700787 -1.193828 0.312076 2 6 0 -0.701189 -1.193700 -0.311861 3 6 0 -1.490408 0.054558 0.114311 4 6 0 1.490389 0.053996 -0.114640 5 1 0 -2.394340 0.158690 -0.517880 6 1 0 -0.616705 -1.219648 -1.415376 7 1 0 -1.249857 -2.107171 -0.020627 8 1 0 0.616303 -1.219272 1.415605 9 1 0 1.249134 -2.107607 0.021220 10 1 0 1.857550 -0.070403 -1.155119 11 1 0 2.394775 0.157733 0.516942 12 1 0 -1.858332 -0.069642 1.154546 13 6 0 0.667256 1.306915 -0.043732 14 1 0 1.237464 2.233192 -0.084894 15 6 0 -0.666730 1.307143 0.043896 16 1 0 -1.236621 2.233621 0.085276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114933 4.5418172 2.5449350 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 146.4453151104 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000099 0.000118 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618499139830E-02 A.U. after 9 cycles NFock= 8 Conv=0.35D-08 -V/T= 0.9997 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 -0.000018240 -0.000003048 -0.000038022 2 6 0.000017574 -0.000031641 0.000019707 3 6 0.000082400 -0.000026236 0.000056057 4 6 -0.000080016 0.000037637 -0.000056437 5 1 -0.000032033 0.000002246 -0.000018140 6 1 0.000004837 0.000005381 0.000006022 7 1 0.000015439 -0.000034326 -0.000030307 8 1 -0.000005203 0.000007213 0.000001277 9 1 -0.000015177 -0.000045389 -0.000010455 10 1 -0.000008066 -0.000023257 0.000064409 11 1 0.000029020 -0.000013526 0.000009503 12 1 0.000005799 0.000039591 -0.000054497 13 6 -0.000088649 -0.000009288 0.000082819 14 1 0.000007150 0.000016600 0.000008239 15 6 0.000099525 0.000062704 -0.000045773 16 1 -0.000014361 0.000015338 0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099525 RMS 0.000039110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127012 RMS 0.000024926 Search for a local minimum. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -1.60D-06 DEPred=-1.51D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 3.9103D+00 3.8416D-02 Trust test= 1.06D+00 RLast= 1.28D-02 DXMaxT set to 2.33D+00 ITU= 1 1 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00336 0.00632 0.00721 0.01659 0.01717 Eigenvalues --- 0.03012 0.03515 0.04235 0.04415 0.05043 Eigenvalues --- 0.05375 0.05860 0.06006 0.07531 0.08165 Eigenvalues --- 0.08167 0.09416 0.09553 0.09730 0.11531 Eigenvalues --- 0.12268 0.13783 0.16005 0.18436 0.18681 Eigenvalues --- 0.21977 0.26456 0.29130 0.29209 0.29977 Eigenvalues --- 0.30841 0.31091 0.31342 0.31387 0.31395 Eigenvalues --- 0.31467 0.31474 0.31960 0.36798 0.37230 Eigenvalues --- 0.42450 0.68421 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-9.17240672D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96955 0.01797 0.00239 -0.00476 0.01484 Iteration 1 RMS(Cart)= 0.00023610 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89987 0.00007 -0.00001 0.00013 0.00013 2.90000 R2 2.90467 0.00007 0.00001 0.00016 0.00017 2.90483 R3 2.09202 0.00000 0.00003 -0.00002 0.00001 2.09203 R4 2.08751 0.00005 -0.00002 0.00017 0.00015 2.08765 R5 2.90467 0.00007 0.00001 0.00016 0.00016 2.90484 R6 2.09202 0.00000 0.00003 -0.00002 0.00001 2.09203 R7 2.08751 0.00005 -0.00002 0.00017 0.00015 2.08766 R8 2.09376 -0.00004 -0.00001 -0.00015 -0.00016 2.09360 R9 2.09826 0.00006 -0.00003 0.00026 0.00023 2.09849 R10 2.83608 0.00005 -0.00003 0.00013 0.00010 2.83619 R11 2.09826 0.00007 -0.00002 0.00026 0.00024 2.09850 R12 2.09374 -0.00003 -0.00001 -0.00014 -0.00015 2.09359 R13 2.83609 0.00005 -0.00002 0.00012 0.00010 2.83619 R14 2.05696 0.00001 -0.00001 0.00002 0.00002 2.05697 R15 2.52630 0.00013 0.00013 0.00008 0.00021 2.52651 R16 2.05698 0.00001 -0.00001 0.00001 0.00000 2.05698 A1 1.93519 0.00001 -0.00005 0.00002 -0.00003 1.93515 A2 1.91302 0.00000 0.00000 -0.00003 -0.00002 1.91300 A3 1.92466 0.00000 0.00005 -0.00001 0.00004 1.92470 A4 1.91197 -0.00001 -0.00005 -0.00007 -0.00013 1.91184 A5 1.92137 0.00000 0.00007 0.00007 0.00014 1.92151 A6 1.85598 0.00000 -0.00001 0.00001 0.00000 1.85598 A7 1.93524 0.00001 -0.00006 0.00001 -0.00005 1.93519 A8 1.91301 0.00000 0.00001 -0.00002 -0.00001 1.91300 A9 1.92465 0.00000 0.00004 -0.00001 0.00003 1.92468 A10 1.91197 -0.00001 -0.00004 -0.00008 -0.00012 1.91185 A11 1.92135 0.00000 0.00006 0.00008 0.00014 1.92149 A12 1.85597 0.00000 -0.00001 0.00001 0.00001 1.85597 A13 1.91455 0.00000 0.00002 0.00000 0.00003 1.91457 A14 1.91670 0.00001 0.00003 0.00013 0.00016 1.91686 A15 1.96382 0.00000 -0.00005 -0.00002 -0.00007 1.96375 A16 1.84910 -0.00001 0.00000 -0.00008 -0.00008 1.84903 A17 1.92042 0.00000 -0.00002 0.00009 0.00008 1.92050 A18 1.89565 -0.00001 0.00001 -0.00013 -0.00012 1.89554 A19 1.91671 0.00001 0.00003 0.00012 0.00015 1.91686 A20 1.91460 0.00000 0.00002 -0.00002 0.00000 1.91460 A21 1.96370 0.00000 -0.00004 0.00000 -0.00004 1.96366 A22 1.84912 -0.00001 0.00000 -0.00009 -0.00009 1.84903 A23 1.89565 -0.00001 0.00001 -0.00012 -0.00011 1.89553 A24 1.92047 0.00001 -0.00001 0.00009 0.00008 1.92056 A25 2.00570 0.00002 0.00003 0.00010 0.00013 2.00583 A26 2.15379 0.00000 -0.00001 0.00003 0.00003 2.15382 A27 2.12358 -0.00001 -0.00002 -0.00013 -0.00015 2.12343 A28 2.15386 -0.00001 -0.00001 0.00002 0.00001 2.15387 A29 2.00563 0.00002 0.00004 0.00012 0.00017 2.00579 A30 2.12359 -0.00002 -0.00003 -0.00014 -0.00018 2.12341 D1 -1.03516 0.00000 -0.00028 0.00003 -0.00025 -1.03541 D2 1.07788 0.00000 -0.00037 -0.00007 -0.00044 1.07744 D3 3.11538 0.00000 -0.00034 -0.00007 -0.00042 3.11496 D4 1.07785 0.00000 -0.00038 -0.00007 -0.00044 1.07740 D5 -3.09231 0.00000 -0.00046 -0.00017 -0.00063 -3.09294 D6 -1.05480 -0.00001 -0.00044 -0.00017 -0.00061 -1.05541 D7 3.11538 0.00000 -0.00036 -0.00007 -0.00043 3.11495 D8 -1.05477 -0.00001 -0.00044 -0.00018 -0.00062 -1.05539 D9 0.98273 -0.00001 -0.00042 -0.00018 -0.00060 0.98213 D10 -1.34157 0.00000 0.00008 -0.00008 0.00001 -1.34157 D11 2.91607 0.00000 0.00006 -0.00004 0.00002 2.91610 D12 0.77212 -0.00001 0.00009 -0.00014 -0.00006 0.77206 D13 2.82799 0.00000 0.00015 -0.00001 0.00014 2.82813 D14 0.80245 0.00000 0.00012 0.00003 0.00016 0.80261 D15 -1.34150 -0.00001 0.00015 -0.00008 0.00007 -1.34143 D16 0.79299 0.00000 0.00015 -0.00003 0.00013 0.79312 D17 -1.23255 0.00000 0.00013 0.00002 0.00015 -1.23240 D18 2.90668 0.00000 0.00015 -0.00009 0.00006 2.90675 D19 2.91534 0.00000 0.00010 0.00008 0.00018 2.91552 D20 -1.34237 0.00000 0.00013 0.00006 0.00019 -1.34218 D21 0.77140 0.00000 0.00014 -0.00003 0.00011 0.77152 D22 0.80169 0.00000 0.00015 0.00015 0.00030 0.80200 D23 2.82717 0.00000 0.00018 0.00013 0.00032 2.82749 D24 -1.34224 -0.00001 0.00019 0.00005 0.00023 -1.34201 D25 -1.23328 0.00000 0.00015 0.00014 0.00029 -1.23299 D26 0.79220 0.00000 0.00018 0.00012 0.00030 0.79250 D27 2.90597 0.00000 0.00019 0.00003 0.00022 2.90619 D28 -0.27803 0.00000 0.00018 0.00014 0.00033 -0.27770 D29 2.87974 0.00000 -0.00002 0.00023 0.00021 2.87995 D30 -2.41866 0.00000 0.00020 0.00009 0.00029 -2.41837 D31 0.73911 0.00000 0.00000 0.00017 0.00017 0.73928 D32 1.84774 0.00001 0.00020 0.00020 0.00040 1.84814 D33 -1.27768 0.00001 0.00000 0.00029 0.00028 -1.27740 D34 2.87915 0.00000 -0.00027 0.00042 0.00015 2.87930 D35 -0.27878 0.00001 0.00024 0.00027 0.00051 -0.27827 D36 -1.27834 0.00001 -0.00026 0.00050 0.00024 -1.27810 D37 1.84692 0.00001 0.00026 0.00034 0.00059 1.84751 D38 0.73849 0.00000 -0.00026 0.00038 0.00012 0.73861 D39 -2.41943 0.00000 0.00025 0.00022 0.00047 -2.41896 D40 0.02640 0.00000 -0.00039 -0.00027 -0.00066 0.02574 D41 -3.13243 0.00000 -0.00017 -0.00036 -0.00053 -3.13296 D42 -3.13260 0.00000 0.00016 -0.00044 -0.00028 -3.13288 D43 -0.00824 0.00000 0.00037 -0.00052 -0.00015 -0.00839 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000805 0.001800 YES RMS Displacement 0.000236 0.001200 YES Predicted change in Energy=-9.734394D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5371 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.107 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1104 -DE/DX = 0.0001 ! ! R10 R(3,15) 1.5008 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.1104 -DE/DX = 0.0001 ! ! R12 R(4,11) 1.108 -DE/DX = 0.0 ! ! R13 R(4,13) 1.5008 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0885 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3369 -DE/DX = 0.0001 ! ! R16 R(15,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.878 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.6079 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2748 -DE/DX = 0.0 ! ! A4 A(4,1,8) 109.5478 -DE/DX = 0.0 ! ! A5 A(4,1,9) 110.0866 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.3397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.881 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6074 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.2741 -DE/DX = 0.0 ! ! A10 A(3,2,6) 109.5478 -DE/DX = 0.0 ! ! A11 A(3,2,7) 110.0853 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.339 -DE/DX = 0.0 ! ! A13 A(2,3,5) 109.6954 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.8189 -DE/DX = 0.0 ! ! A15 A(2,3,15) 112.5184 -DE/DX = 0.0 ! ! A16 A(5,3,12) 105.9459 -DE/DX = 0.0 ! ! A17 A(5,3,15) 110.0322 -DE/DX = 0.0 ! ! A18 A(12,3,15) 108.6129 -DE/DX = 0.0 ! ! A19 A(1,4,10) 109.8195 -DE/DX = 0.0 ! ! A20 A(1,4,11) 109.6987 -DE/DX = 0.0 ! ! A21 A(1,4,13) 112.5115 -DE/DX = 0.0 ! ! A22 A(10,4,11) 105.9469 -DE/DX = 0.0 ! ! A23 A(10,4,13) 108.6125 -DE/DX = 0.0 ! ! A24 A(11,4,13) 110.035 -DE/DX = 0.0 ! ! A25 A(4,13,14) 114.9181 -DE/DX = 0.0 ! ! A26 A(4,13,15) 123.403 -DE/DX = 0.0 ! ! A27 A(14,13,15) 121.6721 -DE/DX = 0.0 ! ! A28 A(3,15,13) 123.407 -DE/DX = 0.0 ! ! A29 A(3,15,16) 114.9139 -DE/DX = 0.0 ! ! A30 A(13,15,16) 121.6725 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -59.3101 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 61.7577 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 178.4982 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 61.7561 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) -177.1761 -DE/DX = 0.0 ! ! D6 D(8,1,2,7) -60.4357 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 178.4981 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -60.4341 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) 56.3063 -DE/DX = 0.0 ! ! D10 D(2,1,4,10) -76.8663 -DE/DX = 0.0 ! ! D11 D(2,1,4,11) 167.0787 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) 44.2392 -DE/DX = 0.0 ! ! D13 D(8,1,4,10) 162.0321 -DE/DX = 0.0 ! ! D14 D(8,1,4,11) 45.9771 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) -76.8624 -DE/DX = 0.0 ! ! D16 D(9,1,4,10) 45.4351 -DE/DX = 0.0 ! ! D17 D(9,1,4,11) -70.6198 -DE/DX = 0.0 ! ! D18 D(9,1,4,13) 166.5407 -DE/DX = 0.0 ! ! D19 D(1,2,3,5) 167.0364 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -76.912 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 44.1982 -DE/DX = 0.0 ! ! D22 D(6,2,3,5) 45.9335 -DE/DX = 0.0 ! ! D23 D(6,2,3,12) 161.985 -DE/DX = 0.0 ! ! D24 D(6,2,3,15) -76.9048 -DE/DX = 0.0 ! ! D25 D(7,2,3,5) -70.6619 -DE/DX = 0.0 ! ! D26 D(7,2,3,12) 45.3896 -DE/DX = 0.0 ! ! D27 D(7,2,3,15) 166.4999 -DE/DX = 0.0 ! ! D28 D(2,3,15,13) -15.9299 -DE/DX = 0.0 ! ! D29 D(2,3,15,16) 164.997 -DE/DX = 0.0 ! ! D30 D(5,3,15,13) -138.579 -DE/DX = 0.0 ! ! D31 D(5,3,15,16) 42.348 -DE/DX = 0.0 ! ! D32 D(12,3,15,13) 105.8675 -DE/DX = 0.0 ! ! D33 D(12,3,15,16) -73.2055 -DE/DX = 0.0 ! ! D34 D(1,4,13,14) 164.963 -DE/DX = 0.0 ! ! D35 D(1,4,13,15) -15.9727 -DE/DX = 0.0 ! ! D36 D(10,4,13,14) -73.2435 -DE/DX = 0.0 ! ! D37 D(10,4,13,15) 105.8207 -DE/DX = 0.0 ! ! D38 D(11,4,13,14) 42.3126 -DE/DX = 0.0 ! ! D39 D(11,4,13,15) -138.6232 -DE/DX = 0.0 ! ! D40 D(4,13,15,3) 1.5127 -DE/DX = 0.0 ! ! D41 D(4,13,15,16) -179.4751 -DE/DX = 0.0 ! ! D42 D(14,13,15,3) -179.4845 -DE/DX = 0.0 ! ! D43 D(14,13,15,16) -0.4723 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988622 -0.900588 -0.050825 2 6 0 -1.456927 -0.940930 0.033527 3 6 0 -0.869494 0.479328 0.012774 4 6 0 -3.581340 -0.108354 1.125471 5 1 0 0.198375 0.446060 0.306287 6 1 0 -1.149551 -1.455342 0.964363 7 1 0 -1.043124 -1.534845 -0.800928 8 1 0 -3.295897 -0.431729 -1.005453 9 1 0 -3.398511 -1.926324 -0.062278 10 1 0 -3.560613 -0.729051 2.045898 11 1 0 -4.649847 0.108852 0.928788 12 1 0 -0.888911 0.879659 -1.022716 13 6 0 -2.837737 1.167839 1.391494 14 1 0 -3.359317 1.877803 2.030809 15 6 0 -1.618918 1.424401 0.905844 16 1 0 -1.101509 2.356955 1.123742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534547 0.000000 3 C 2.529608 1.537088 0.000000 4 C 1.537083 2.529557 2.989577 0.000000 5 H 3.478210 2.176732 1.107972 3.907005 0.000000 6 H 2.172681 1.107048 2.174144 2.784589 2.421838 7 H 2.179426 1.104664 2.179254 3.491193 2.586741 8 H 1.107050 2.172689 2.784644 2.174140 3.834203 9 H 1.104660 2.179433 3.491234 2.179264 4.324539 10 H 2.180103 2.918908 3.582721 1.110351 4.305476 11 H 2.176759 3.478258 3.907352 1.107958 4.899641 12 H 2.919356 2.180100 1.110353 3.583302 1.771003 13 C 2.526151 2.863148 2.499778 1.500794 3.304030 14 H 3.491428 3.943790 3.496772 2.194026 4.204882 15 C 2.863019 2.526255 1.500791 2.499735 2.149226 16 H 3.943652 3.491552 2.193984 3.496758 2.451419 6 7 8 9 10 6 H 0.000000 7 H 1.770283 0.000000 8 H 3.087841 2.516681 0.000000 9 H 2.516672 2.499341 1.770289 0.000000 10 H 2.740518 3.884774 3.077209 2.429845 0.000000 11 H 3.834064 4.324593 2.422126 2.586502 1.771002 12 H 3.077117 2.429568 2.741098 3.885110 4.375195 13 C 3.148570 3.915590 2.917856 3.464356 2.132835 14 H 4.138868 5.002964 3.815344 4.342111 2.614658 15 C 2.918330 3.464353 3.148100 3.915555 3.115647 16 H 3.815930 4.342104 4.138306 5.002934 4.052283 11 12 13 14 15 11 H 0.000000 12 H 4.306641 0.000000 13 C 2.149255 3.115988 0.000000 14 H 2.451348 4.052556 1.088494 0.000000 15 C 3.304199 2.132838 1.336861 2.121346 0.000000 16 H 4.205078 2.614362 2.121362 2.479930 1.088508 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 0.700787 -1.193828 0.312076 2 6 0 -0.701189 -1.193700 -0.311861 3 6 0 -1.490408 0.054558 0.114311 4 6 0 1.490389 0.053996 -0.114640 5 1 0 -2.394340 0.158690 -0.517880 6 1 0 -0.616705 -1.219648 -1.415376 7 1 0 -1.249857 -2.107171 -0.020627 8 1 0 0.616303 -1.219272 1.415605 9 1 0 1.249134 -2.107607 0.021220 10 1 0 1.857550 -0.070403 -1.155119 11 1 0 2.394775 0.157733 0.516942 12 1 0 -1.858332 -0.069642 1.154546 13 6 0 0.667256 1.306915 -0.043732 14 1 0 1.237464 2.233192 -0.084894 15 6 0 -0.666730 1.307143 0.043896 16 1 0 -1.236621 2.233621 0.085276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114933 4.5418172 2.5449350 ********************************************************************** 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 -- -1.07426 -0.94997 -0.94377 -0.78956 -0.76558 Alpha occ. eigenvalues -- -0.64371 -0.61396 -0.55265 -0.52878 -0.50817 Alpha occ. eigenvalues -- -0.48658 -0.47828 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34562 Alpha virt. eigenvalues -- 0.05575 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18258 0.20904 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22839 0.23397 0.23762 0.23943 0.24171 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07426 -0.94997 -0.94377 -0.78956 -0.76558 1 1 C 1S 0.37252 -0.22638 -0.36348 -0.20709 -0.36618 2 1PX -0.04600 -0.15034 0.06393 0.15563 -0.16483 3 1PY 0.07607 -0.07418 0.06412 0.15982 0.05115 4 1PZ -0.04222 0.00840 0.02668 -0.00503 -0.11786 5 2 C 1S 0.37251 0.22651 -0.36342 -0.20704 0.36620 6 1PX 0.04603 -0.15030 -0.06395 -0.15558 -0.16484 7 1PY 0.07606 0.07422 0.06415 0.15988 -0.05115 8 1PZ 0.04219 0.00838 -0.02667 0.00491 -0.11786 9 3 C 1S 0.35174 0.47039 0.01446 0.37326 -0.06238 10 1PX 0.09828 -0.01246 0.01798 -0.14531 0.01417 11 1PY -0.01022 0.00206 0.18627 0.02903 -0.26161 12 1PZ -0.01703 -0.01383 0.01428 0.02717 -0.08785 13 4 C 1S 0.35176 -0.47036 0.01429 0.37331 0.06232 14 1PX -0.09829 -0.01245 -0.01791 0.14532 0.01424 15 1PY -0.01018 -0.00212 0.18626 0.02899 0.26157 16 1PZ 0.01707 -0.01385 -0.01429 -0.02727 -0.08787 17 5 H 1S 0.12825 0.22262 0.00411 0.22798 -0.01979 18 6 H 1S 0.15401 0.08948 -0.15304 -0.10276 0.22757 19 7 H 1S 0.13760 0.11156 -0.18051 -0.12499 0.22127 20 8 H 1S 0.15402 -0.08943 -0.15304 -0.10282 -0.22755 21 9 H 1S 0.13760 -0.11150 -0.18054 -0.12502 -0.22127 22 10 H 1S 0.13936 -0.20671 -0.00155 0.20599 0.06214 23 11 H 1S 0.12825 -0.22261 0.00402 0.22801 0.01977 24 12 H 1S 0.13934 0.20675 -0.00147 0.20597 -0.06216 25 13 C 1S 0.33877 -0.20513 0.45364 -0.18039 0.25649 26 1PX -0.06332 -0.16360 -0.13824 0.22762 0.18872 27 1PY -0.09561 0.08125 0.05784 -0.17474 0.01225 28 1PZ 0.00415 0.00987 0.00665 -0.01888 -0.04219 29 14 H 1S 0.10637 -0.10340 0.19801 -0.09722 0.18347 30 15 C 1S 0.33876 0.20498 0.45372 -0.18043 -0.25644 31 1PX 0.06329 -0.16370 0.13819 -0.22767 0.18879 32 1PY -0.09563 -0.08120 0.05777 -0.17465 -0.01225 33 1PZ -0.00418 0.00984 -0.00666 0.01878 -0.04217 34 16 H 1S 0.10637 0.10334 0.19805 -0.09723 -0.18344 6 7 8 9 10 O O O O O Eigenvalues -- -0.64371 -0.61396 -0.55265 -0.52878 -0.50817 1 1 C 1S 0.13326 0.01383 0.12673 0.00849 -0.04559 2 1PX -0.06068 0.12893 0.14899 0.20568 0.30975 3 1PY -0.05463 -0.26609 -0.16450 0.14206 -0.02816 4 1PZ 0.29160 0.03626 -0.23876 0.26228 -0.05521 5 2 C 1S -0.13325 0.01384 -0.12671 0.00867 -0.04563 6 1PX -0.06077 -0.12898 0.14891 -0.20575 -0.30974 7 1PY 0.05477 -0.26606 0.16451 0.14183 -0.02799 8 1PZ 0.29152 -0.03626 -0.23913 -0.26217 0.05519 9 3 C 1S 0.16408 0.00407 0.11736 -0.00865 0.02498 10 1PX -0.11778 -0.31387 -0.20617 -0.04335 -0.11107 11 1PY -0.16412 -0.00010 0.06482 -0.05999 -0.30177 12 1PZ 0.19090 0.01225 -0.25342 -0.44361 0.10555 13 4 C 1S -0.16404 0.00411 -0.11739 -0.00849 0.02497 14 1PX -0.11760 0.31392 -0.20619 0.04380 0.11086 15 1PY 0.16420 -0.00027 -0.06482 -0.05994 -0.30180 16 1PZ 0.19105 -0.01228 -0.25277 0.44391 -0.10555 17 5 H 1S 0.05858 0.16961 0.28176 0.20080 0.01263 18 6 H 1S -0.25371 0.03060 0.11176 0.17188 -0.07815 19 7 H 1S -0.02313 0.19008 -0.25653 -0.05743 0.11940 20 8 H 1S 0.25373 0.03052 -0.11156 0.17192 -0.07815 21 9 H 1S 0.02316 0.19011 0.25643 -0.05771 0.11945 22 10 H 1S -0.22974 0.08173 0.06663 -0.28357 0.13579 23 11 H 1S -0.05854 0.16972 -0.28146 0.20112 0.01265 24 12 H 1S 0.22970 0.08181 -0.06692 -0.28347 0.13585 25 13 C 1S 0.25444 0.01576 0.14201 -0.00077 -0.00382 26 1PX 0.17419 0.18389 0.06970 -0.06638 -0.46464 27 1PY 0.09990 0.36175 0.11040 0.01690 0.04215 28 1PZ 0.06543 -0.01092 -0.15661 0.08713 0.01317 29 14 H 1S 0.23651 0.27344 0.17111 -0.01772 -0.16173 30 15 C 1S -0.25446 0.01579 -0.14203 -0.00054 -0.00383 31 1PX 0.17405 -0.18377 0.06977 0.06630 0.46467 32 1PY -0.09999 0.36182 -0.11029 0.01708 0.04199 33 1PZ 0.06539 0.01101 -0.15677 -0.08688 -0.01307 34 16 H 1S -0.23649 0.27347 -0.17110 -0.01745 -0.16173 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.47828 -0.47266 -0.41842 -0.41194 1 1 C 1S 0.06609 -0.01055 -0.04030 0.03223 -0.00500 2 1PX -0.09555 0.15585 -0.00834 -0.27633 -0.36239 3 1PY 0.39108 0.03131 -0.28866 -0.04184 -0.00611 4 1PZ -0.08604 -0.31734 0.03420 -0.38999 0.24471 5 2 C 1S 0.06610 0.01045 0.04032 0.03222 -0.00500 6 1PX 0.09590 0.15568 -0.00817 0.27631 0.36240 7 1PY 0.39104 -0.03200 0.28869 -0.04215 -0.00627 8 1PZ 0.08546 -0.31735 0.03425 0.39004 -0.24473 9 3 C 1S 0.01579 0.01640 0.09651 0.01736 -0.03022 10 1PX 0.04404 -0.01552 0.45971 -0.16621 -0.29134 11 1PY -0.32298 0.09622 -0.00656 0.00889 0.07678 12 1PZ 0.03188 0.35511 -0.04796 -0.24067 0.11467 13 4 C 1S 0.01577 -0.01642 -0.09649 0.01739 -0.03023 14 1PX -0.04423 -0.01551 0.45970 0.16621 0.29136 15 1PY -0.32310 -0.09571 0.00634 0.00856 0.07671 16 1PZ -0.03133 0.35513 -0.04808 0.24065 -0.11468 17 5 H 1S -0.05390 -0.12899 -0.21928 0.23898 0.13748 18 6 H 1S -0.02914 0.24706 -0.01041 -0.29081 0.23055 19 7 H 1S -0.23258 -0.09827 -0.15568 0.01661 -0.20826 20 8 H 1S -0.02945 -0.24709 0.01029 -0.29078 0.23052 21 9 H 1S -0.23245 0.09860 0.15569 0.01634 -0.20820 22 10 H 1S 0.04715 -0.25453 0.09860 -0.14012 0.15114 23 11 H 1S -0.05371 0.12890 0.21938 0.23891 0.13761 24 12 H 1S 0.04751 0.25444 -0.09873 -0.14003 0.15127 25 13 C 1S -0.07098 0.03483 -0.04216 -0.00507 -0.02504 26 1PX 0.04388 0.03534 -0.00527 -0.11828 -0.23171 27 1PY 0.33657 0.07335 0.28143 0.00760 0.03080 28 1PZ -0.00804 0.26875 -0.01344 0.06569 -0.00277 29 14 H 1S 0.19575 0.07637 0.16562 -0.05353 -0.10156 30 15 C 1S -0.07103 -0.03468 0.04217 -0.00509 -0.02504 31 1PX -0.04370 0.03526 -0.00534 0.11828 0.23173 32 1PY 0.33649 -0.07405 -0.28144 0.00747 0.03072 33 1PZ 0.00865 0.26873 -0.01351 -0.06573 0.00294 34 16 H 1S 0.19565 -0.07666 -0.16564 -0.05362 -0.10156 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34562 0.05575 0.15171 0.15377 1 1 C 1S -0.01653 -0.00373 0.02060 0.11106 -0.05675 2 1PX -0.00517 -0.04038 0.01806 0.13154 0.54873 3 1PY -0.33759 -0.03805 0.03040 0.30824 0.19228 4 1PZ -0.04205 0.04006 -0.01120 -0.08383 0.09614 5 2 C 1S 0.01657 0.00368 0.02056 0.11120 0.05654 6 1PX -0.00488 -0.04036 -0.01800 -0.13065 0.54888 7 1PY 0.33755 0.03797 0.03034 0.30810 -0.19294 8 1PZ -0.04186 0.04008 0.01117 0.08390 0.09608 9 3 C 1S -0.00213 0.00036 -0.00797 -0.01855 0.11416 10 1PX -0.00726 -0.01552 -0.00958 -0.01658 0.23310 11 1PY -0.38139 0.00579 0.01542 0.47153 -0.17703 12 1PZ 0.03453 -0.21404 -0.01014 0.06419 -0.06430 13 4 C 1S 0.00214 -0.00035 -0.00797 -0.01868 -0.11404 14 1PX -0.00703 -0.01560 0.00959 0.01701 0.23296 15 1PY 0.38142 -0.00574 0.01546 0.47174 0.17631 16 1PZ 0.03469 -0.21401 0.01013 -0.06428 -0.06428 17 5 H 1S -0.04341 0.13323 0.08200 -0.01067 0.13901 18 6 H 1S 0.03851 -0.04048 -0.00444 0.00869 0.00180 19 7 H 1S -0.24243 -0.00109 0.00178 0.14617 0.07984 20 8 H 1S -0.03877 0.04043 -0.00443 0.00864 -0.00181 21 9 H 1S 0.24247 0.00116 0.00176 0.14607 -0.08004 22 10 H 1S -0.06529 0.18920 -0.11216 0.00748 -0.03366 23 11 H 1S 0.04351 -0.13315 0.08194 -0.01085 -0.13900 24 12 H 1S 0.06516 -0.18920 -0.11214 0.00750 0.03377 25 13 C 1S 0.00561 0.00028 -0.00096 -0.09780 0.01327 26 1PX 0.02657 0.03985 -0.04908 -0.10113 0.11270 27 1PY -0.33272 0.00719 0.00045 0.27056 -0.02616 28 1PZ 0.03149 0.62642 -0.68991 0.03754 0.00044 29 14 H 1S -0.24171 0.00372 -0.00204 -0.15892 -0.07863 30 15 C 1S -0.00559 -0.00027 -0.00093 -0.09782 -0.01322 31 1PX 0.02670 0.03978 0.04905 0.10133 0.11263 32 1PY 0.33268 -0.00739 0.00021 0.27056 0.02587 33 1PZ 0.03160 0.62641 0.68991 -0.03743 0.00045 34 16 H 1S 0.24170 -0.00370 -0.00206 -0.15886 0.07884 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18258 0.20904 0.21340 1 1 C 1S 0.20436 0.12853 -0.19089 0.10858 0.02860 2 1PX -0.07793 0.12116 0.18683 -0.21425 -0.07808 3 1PY 0.25414 0.23928 -0.08567 0.21037 0.07308 4 1PZ -0.23634 -0.11064 0.29505 0.10250 0.15188 5 2 C 1S -0.20428 0.12862 0.19092 -0.10856 0.02836 6 1PX -0.07807 -0.12084 0.18685 -0.21461 0.07759 7 1PY -0.25407 0.23941 0.08572 -0.21050 0.07260 8 1PZ -0.23620 0.11059 0.29503 0.10310 -0.15166 9 3 C 1S 0.01145 -0.25464 -0.14207 0.01905 -0.01349 10 1PX -0.04360 -0.40702 -0.26211 0.17443 -0.15940 11 1PY -0.43484 -0.04359 -0.12524 -0.05009 0.01454 12 1PZ -0.08179 0.14246 0.14921 0.26793 -0.38556 13 4 C 1S -0.01155 -0.25471 0.14199 -0.01901 -0.01345 14 1PX -0.04327 0.40708 -0.26186 0.17436 0.15995 15 1PY 0.43488 -0.04395 0.12526 0.05001 0.01459 16 1PZ -0.08185 -0.14277 0.14935 0.26700 0.38605 17 5 H 1S -0.07357 -0.06491 0.00756 0.29064 -0.34365 18 6 H 1S -0.11202 0.03988 0.18317 0.22353 -0.18698 19 7 H 1S -0.03368 0.01109 -0.09413 -0.23208 0.12226 20 8 H 1S 0.11200 0.03994 -0.18319 -0.22299 -0.18749 21 9 H 1S 0.03371 0.01100 0.09408 0.23156 0.12273 22 10 H 1S -0.00869 -0.10254 0.16303 0.22796 0.33428 23 11 H 1S 0.07353 -0.06496 -0.00756 -0.28997 -0.34429 24 12 H 1S 0.00862 -0.10247 -0.16305 -0.22869 0.33380 25 13 C 1S -0.17027 0.16447 -0.10547 -0.05483 0.03621 26 1PX -0.17954 0.12858 -0.29049 0.17624 0.01822 27 1PY 0.22479 -0.28743 0.15662 0.03099 -0.01899 28 1PZ 0.02129 0.02385 0.00929 -0.03847 -0.08704 29 14 H 1S 0.05047 0.05808 0.13515 -0.07792 -0.02292 30 15 C 1S 0.17033 0.16435 0.10554 0.05486 0.03654 31 1PX -0.17968 -0.12849 -0.29060 0.17620 -0.01761 32 1PY -0.22483 -0.28723 -0.15665 -0.03093 -0.01921 33 1PZ 0.02113 -0.02393 0.00924 -0.03868 0.08694 34 16 H 1S -0.05044 0.05817 -0.13511 0.07778 -0.02270 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22839 0.23397 0.23762 1 1 C 1S -0.12839 -0.01887 -0.05138 0.03201 -0.14480 2 1PX -0.14956 0.07325 -0.01659 0.13662 -0.03987 3 1PY 0.21234 -0.23736 -0.08392 -0.07599 0.14672 4 1PZ 0.18922 -0.25247 0.02748 -0.23819 -0.06348 5 2 C 1S -0.12848 0.01872 0.05137 0.03184 0.14488 6 1PX 0.14942 0.07356 -0.01663 -0.13662 -0.04003 7 1PY 0.21183 0.23751 0.08390 -0.07556 -0.14679 8 1PZ -0.18891 -0.25288 0.02758 0.23818 -0.06329 9 3 C 1S -0.12654 -0.04708 -0.28323 -0.06798 -0.03411 10 1PX 0.11435 0.02595 0.01750 0.02553 0.19933 11 1PY -0.02079 -0.04436 -0.01972 0.15816 0.03657 12 1PZ 0.07992 0.31892 -0.08174 -0.14722 0.01492 13 4 C 1S -0.12655 0.04694 0.28312 -0.06794 0.03411 14 1PX -0.11433 0.02601 0.01733 -0.02559 0.19939 15 1PY -0.02078 0.04429 0.01971 0.15823 -0.03646 16 1PZ -0.08006 0.31873 -0.08184 0.14732 0.01508 17 5 H 1S 0.21441 0.23476 0.16061 -0.03385 0.16075 18 6 H 1S -0.12439 -0.26867 -0.00962 0.19555 -0.14751 19 7 H 1S 0.37409 0.27134 0.00115 -0.19408 -0.19159 20 8 H 1S -0.12488 0.26844 0.00975 0.19548 0.14758 21 9 H 1S 0.37454 -0.27084 -0.00125 -0.19441 0.19142 22 10 H 1S 0.03893 0.24991 -0.25846 0.18182 -0.06341 23 11 H 1S 0.21450 -0.23445 -0.16042 -0.03377 -0.16096 24 12 H 1S 0.03915 -0.24992 0.25849 0.18171 0.06365 25 13 C 1S -0.14893 -0.04844 -0.43891 -0.23784 0.07845 26 1PX -0.10279 -0.01326 0.26808 -0.19624 -0.32269 27 1PY -0.15989 0.02597 -0.01209 -0.16065 -0.32325 28 1PZ 0.02423 -0.02539 -0.01001 -0.01104 0.01665 29 14 H 1S 0.28704 0.02435 0.21043 0.36662 0.32604 30 15 C 1S -0.14895 0.04835 0.43893 -0.23784 -0.07878 31 1PX 0.10289 -0.01320 0.26805 0.19645 -0.32229 32 1PY -0.15997 -0.02609 0.01200 -0.16119 0.32313 33 1PZ -0.02427 -0.02545 -0.01005 0.01099 0.01674 34 16 H 1S 0.28716 -0.02415 -0.21046 0.36708 -0.32553 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24171 0.24414 0.24682 1 1 C 1S -0.00660 -0.38467 -0.36186 0.11634 2 1PX -0.05972 -0.00732 -0.12268 -0.05380 3 1PY -0.01804 0.10908 0.09249 -0.10922 4 1PZ 0.08670 -0.07656 -0.25022 0.03917 5 2 C 1S -0.00628 0.38502 -0.36149 -0.11626 6 1PX 0.05974 -0.00752 0.12269 -0.05375 7 1PY -0.01815 -0.10920 0.09246 0.10923 8 1PZ -0.08672 -0.07669 0.25009 0.03900 9 3 C 1S 0.37882 -0.10805 0.07013 -0.30929 10 1PX -0.18797 -0.06548 -0.03336 0.17648 11 1PY 0.04339 0.05312 -0.08501 -0.02554 12 1PZ 0.09256 0.01162 -0.09169 -0.05275 13 4 C 1S 0.37890 0.10771 0.07030 0.30941 14 1PX 0.18780 -0.06570 0.03334 0.17654 15 1PY 0.04326 -0.05304 -0.08505 0.02546 16 1PZ -0.09263 0.01161 0.09169 -0.05290 17 5 H 1S -0.30923 0.03110 -0.10571 0.25734 18 6 H 1S -0.05758 -0.31226 0.41616 0.10837 19 7 H 1S 0.04514 -0.29789 0.25495 0.10310 20 8 H 1S -0.05737 0.31191 0.41648 -0.10851 21 9 H 1S 0.04537 0.29760 0.25523 -0.10313 22 10 H 1S -0.34437 -0.04507 -0.00548 -0.25765 23 11 H 1S -0.30925 -0.03073 -0.10580 -0.25746 24 12 H 1S -0.34438 0.04531 -0.00539 0.25752 25 13 C 1S -0.14751 0.06208 0.05007 0.23647 26 1PX -0.14436 0.09660 0.04304 -0.23032 27 1PY -0.02898 0.23110 0.03684 0.20084 28 1PZ 0.02351 -0.01031 -0.02337 0.01846 29 14 H 1S 0.18877 -0.24386 -0.07406 -0.18767 30 15 C 1S -0.14732 -0.06200 0.04995 -0.23643 31 1PX 0.14470 0.09643 -0.04307 -0.23041 32 1PY -0.02924 -0.23110 0.03662 -0.20072 33 1PZ -0.02353 -0.01037 0.02337 0.01837 34 16 H 1S 0.18894 0.24374 -0.07384 0.18761 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX 0.01503 1.00755 3 1PY -0.03552 -0.03966 1.03967 4 1PZ 0.02751 -0.02911 0.03519 1.11260 5 2 C 1S 0.20061 -0.40143 0.01663 -0.18182 1.08546 6 1PX 0.40143 -0.60106 0.00806 -0.31588 -0.01504 7 1PY 0.01656 -0.00795 0.08801 -0.00251 -0.03552 8 1PZ 0.18182 -0.31588 0.00255 -0.06738 -0.02749 9 3 C 1S -0.00372 0.00561 -0.00608 -0.01209 0.20018 10 1PX -0.00568 0.01581 0.00741 0.00723 0.24382 11 1PY 0.00298 -0.01826 0.01372 0.00462 -0.34589 12 1PZ -0.00951 0.00457 0.01158 0.00092 -0.11788 13 4 C 1S 0.20018 0.21029 0.36588 -0.12928 -0.00373 14 1PX -0.24390 -0.13424 -0.36017 0.12689 0.00568 15 1PY -0.34577 -0.33476 -0.45894 0.19249 0.00298 16 1PZ 0.11804 0.12132 0.18563 0.00710 0.00952 17 5 H 1S 0.03355 -0.05799 -0.00132 -0.01729 -0.00941 18 6 H 1S 0.00274 0.00587 0.00614 0.00808 0.50639 19 7 H 1S -0.00979 0.00537 -0.00663 0.00638 0.51237 20 8 H 1S 0.50639 -0.07849 0.00709 0.84300 0.00274 21 9 H 1S 0.51238 0.41652 -0.68761 -0.25521 -0.00979 22 10 H 1S 0.00230 -0.00765 -0.00108 0.00843 -0.00163 23 11 H 1S -0.00941 0.00299 -0.00844 0.00448 0.03356 24 12 H 1S -0.00160 0.00448 0.00536 -0.00144 0.00229 25 13 C 1S -0.00004 0.00662 -0.00627 -0.00628 -0.02269 26 1PX 0.00431 0.01040 -0.01221 -0.00397 0.00740 27 1PY 0.00577 0.01064 0.01735 -0.00013 0.01464 28 1PZ 0.00312 -0.00757 0.00777 -0.00845 0.01529 29 14 H 1S 0.03287 0.03022 0.05193 -0.01596 0.00915 30 15 C 1S -0.02270 0.00673 -0.01596 0.01129 -0.00004 31 1PX -0.00738 -0.02201 -0.01601 0.00227 -0.00431 32 1PY 0.01466 -0.01605 0.00095 -0.01016 0.00578 33 1PZ -0.01532 -0.01371 -0.01879 0.00685 -0.00312 34 16 H 1S 0.00915 -0.00195 0.00383 -0.00498 0.03288 6 7 8 9 10 6 1PX 1.00759 7 1PY 0.03966 1.03962 8 1PZ -0.02914 -0.03515 1.11262 9 3 C 1S -0.21017 0.36601 0.12913 1.08174 10 1PX -0.13403 0.36015 0.12669 -0.04523 1.05375 11 1PY 0.33468 -0.45932 -0.19232 -0.00926 -0.00679 12 1PZ 0.12111 -0.18545 0.00726 0.01068 0.02100 13 4 C 1S -0.00562 -0.00607 0.01209 -0.01993 -0.02069 14 1PX 0.01581 -0.00742 0.00724 0.02068 0.02056 15 1PY 0.01825 0.01371 -0.00463 -0.00822 -0.00837 16 1PZ 0.00455 -0.01158 0.00092 -0.00415 -0.00452 17 5 H 1S -0.00299 -0.00844 -0.00447 0.50834 -0.66908 18 6 H 1S 0.07850 0.00671 -0.84300 0.00030 -0.00098 19 7 H 1S -0.41677 -0.68736 0.25549 -0.01010 -0.01046 20 8 H 1S -0.00587 0.00614 -0.00808 -0.00901 -0.00386 21 9 H 1S -0.00537 -0.00663 -0.00638 0.03533 0.03327 22 10 H 1S -0.00451 0.00536 0.00141 0.00073 0.00045 23 11 H 1S 0.05799 -0.00132 0.01730 0.00648 0.00513 24 12 H 1S 0.00765 -0.00109 -0.00843 0.50239 -0.25406 25 13 C 1S -0.00672 -0.01596 -0.01129 0.00064 -0.00968 26 1PX -0.02198 0.01602 0.00227 0.00822 0.02025 27 1PY 0.01605 0.00094 0.01015 0.00950 -0.00432 28 1PZ -0.01367 0.01873 0.00683 -0.00393 -0.01089 29 14 H 1S 0.00195 0.00383 0.00498 0.04601 0.05111 30 15 C 1S -0.00663 -0.00627 0.00627 0.23080 0.28241 31 1PX 0.01040 0.01221 -0.00396 -0.21617 -0.15619 32 1PY -0.01064 0.01736 0.00013 -0.37395 -0.38500 33 1PZ -0.00757 -0.00773 -0.00844 0.01535 0.02504 34 16 H 1S -0.03020 0.05195 0.01595 -0.02030 -0.01854 11 12 13 14 15 11 1PY 0.98994 12 1PZ -0.01995 1.13077 13 4 C 1S -0.00822 0.00414 1.08174 14 1PX 0.00835 -0.00450 0.04523 1.05378 15 1PY -0.02742 -0.00056 -0.00928 0.00678 0.98994 16 1PZ 0.00056 0.00469 -0.01071 0.02106 0.01994 17 5 H 1S 0.08185 -0.50386 0.00648 -0.00512 -0.00095 18 6 H 1S 0.00636 0.00803 -0.00901 0.00386 0.01295 19 7 H 1S 0.00309 0.00169 0.03533 -0.03328 -0.05110 20 8 H 1S 0.01295 0.00688 0.00031 0.00098 0.00636 21 9 H 1S -0.05111 -0.01382 -0.01010 0.01046 0.00309 22 10 H 1S 0.00325 -0.00865 0.50239 0.25347 -0.10186 23 11 H 1S -0.00096 0.00316 0.50835 0.66945 0.08156 24 12 H 1S -0.10172 0.79620 0.00074 -0.00045 0.00325 25 13 C 1S -0.00126 -0.00112 0.23080 -0.28222 0.39324 26 1PX 0.02484 -0.00459 0.21602 -0.15587 0.34595 27 1PY 0.01302 -0.00013 -0.37402 0.38481 -0.46675 28 1PZ 0.00429 -0.07086 -0.01547 0.02516 -0.02630 29 14 H 1S 0.06769 -0.00575 -0.02030 0.01852 -0.02247 30 15 C 1S 0.39311 -0.03086 0.00064 0.00968 -0.00126 31 1PX -0.34606 0.03043 -0.00821 0.02024 -0.02484 32 1PY -0.46644 0.04556 0.00950 0.00432 0.01303 33 1PZ 0.02606 0.14617 0.00394 -0.01090 -0.00427 34 16 H 1S -0.02245 0.00530 0.04601 -0.05108 0.06771 16 17 18 19 20 16 1PZ 1.13075 17 5 H 1S -0.00317 0.86745 18 6 H 1S -0.00688 -0.01284 0.86756 19 7 H 1S 0.01384 0.00502 0.01559 0.87797 20 8 H 1S -0.00803 0.00579 0.06392 -0.00652 0.86755 21 9 H 1S -0.00170 -0.01137 -0.00652 -0.00375 0.01559 22 10 H 1S -0.79637 0.01107 0.01039 0.00233 0.06111 23 11 H 1S 0.50342 -0.00071 0.00579 -0.01137 -0.01283 24 12 H 1S 0.00864 0.02182 0.06110 -0.01439 0.01038 25 13 C 1S 0.03103 0.02909 0.00057 0.00967 -0.00162 26 1PX 0.03056 -0.03370 -0.00332 -0.00075 -0.00380 27 1PY -0.04583 0.00072 -0.00144 -0.00545 0.00192 28 1PZ 0.14614 0.08185 -0.00952 -0.00489 -0.00794 29 14 H 1S -0.00532 -0.00801 -0.00045 0.00894 0.00235 30 15 C 1S 0.00113 -0.00584 -0.00160 0.03627 0.00057 31 1PX -0.00459 -0.00458 0.00378 -0.02946 0.00332 32 1PY 0.00015 0.00486 0.00189 -0.04841 -0.00145 33 1PZ -0.07085 -0.02945 0.00795 -0.00418 0.00953 34 16 H 1S 0.00578 -0.00879 0.00234 -0.01101 -0.00045 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S -0.01437 0.86094 23 11 H 1S 0.00500 0.02182 0.86746 24 12 H 1S 0.00232 -0.01257 0.01106 0.86094 25 13 C 1S 0.03628 -0.00015 -0.00584 0.01568 1.10970 26 1PX 0.02945 -0.00176 0.00458 -0.02781 0.04117 27 1PY -0.04843 0.00216 0.00486 0.00029 0.04519 28 1PZ 0.00415 -0.04106 0.02942 -0.10742 -0.00062 29 14 H 1S -0.01101 0.00900 -0.00880 -0.00384 0.56866 30 15 C 1S 0.00967 0.01567 0.02910 -0.00015 0.32669 31 1PX 0.00075 0.02778 0.03373 0.00176 0.50997 32 1PY -0.00545 0.00025 0.00073 0.00215 -0.02058 33 1PZ 0.00492 0.10744 -0.08179 0.04105 -0.03212 34 16 H 1S 0.00894 -0.00384 -0.00801 0.00897 -0.01953 26 27 28 29 30 26 1PX 0.99960 27 1PY 0.03500 1.02898 28 1PZ -0.00120 -0.00289 1.01836 29 14 H 1S 0.41808 0.68289 -0.02988 0.86797 30 15 C 1S -0.50999 -0.02040 0.03215 -0.01953 1.10970 31 1PX -0.59495 -0.00827 0.10610 -0.01719 -0.04115 32 1PY 0.00850 0.13182 -0.00150 0.00672 0.04521 33 1PZ 0.10612 0.00120 0.96766 0.00170 0.00064 34 16 H 1S 0.01720 0.00671 -0.00171 -0.01713 0.56865 31 32 33 34 31 1PX 0.99957 32 1PY -0.03500 1.02900 33 1PZ -0.00122 0.00289 1.01836 34 16 H 1S -0.41783 0.68304 0.03007 0.86797 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX 0.00000 1.00755 3 1PY 0.00000 0.00000 1.03967 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08546 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00759 7 1PY 0.00000 1.03962 8 1PZ 0.00000 0.00000 1.11262 9 3 C 1S 0.00000 0.00000 0.00000 1.08174 10 1PX 0.00000 0.00000 0.00000 0.00000 1.05375 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 0.98994 12 1PZ 0.00000 1.13077 13 4 C 1S 0.00000 0.00000 1.08174 14 1PX 0.00000 0.00000 0.00000 1.05378 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98994 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 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1.13075 17 5 H 1S 0.00000 0.86745 18 6 H 1S 0.00000 0.00000 0.86756 19 7 H 1S 0.00000 0.00000 0.00000 0.87797 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86755 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.00000 0.86094 23 11 H 1S 0.00000 0.00000 0.86746 24 12 H 1S 0.00000 0.00000 0.00000 0.86094 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10970 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.99960 27 1PY 0.00000 1.02898 28 1PZ 0.00000 0.00000 1.01836 29 14 H 1S 0.00000 0.00000 0.00000 0.86797 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10970 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.99957 32 1PY 0.00000 1.02900 33 1PZ 0.00000 0.00000 1.01836 34 16 H 1S 0.00000 0.00000 0.00000 0.86797 Gross orbital populations: 1 1 1 C 1S 1.08546 2 1PX 1.00755 3 1PY 1.03967 4 1PZ 1.11260 5 2 C 1S 1.08546 6 1PX 1.00759 7 1PY 1.03962 8 1PZ 1.11262 9 3 C 1S 1.08174 10 1PX 1.05375 11 1PY 0.98994 12 1PZ 1.13077 13 4 C 1S 1.08174 14 1PX 1.05378 15 1PY 0.98994 16 1PZ 1.13075 17 5 H 1S 0.86745 18 6 H 1S 0.86756 19 7 H 1S 0.87797 20 8 H 1S 0.86755 21 9 H 1S 0.87797 22 10 H 1S 0.86094 23 11 H 1S 0.86746 24 12 H 1S 0.86094 25 13 C 1S 1.10970 26 1PX 0.99960 27 1PY 1.02898 28 1PZ 1.01836 29 14 H 1S 0.86797 30 15 C 1S 1.10970 31 1PX 0.99957 32 1PY 1.02900 33 1PZ 1.01836 34 16 H 1S 0.86797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256202 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867454 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 0.877966 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867461 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860943 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156635 0.000000 0.000000 0.000000 14 H 0.000000 0.867968 0.000000 0.000000 15 C 0.000000 0.000000 4.156632 0.000000 16 H 0.000000 0.000000 0.000000 0.867969 Mulliken charges: 1 1 C -0.245275 2 C -0.245281 3 C -0.256203 4 C -0.256202 5 H 0.132546 6 H 0.132441 7 H 0.122034 8 H 0.132451 9 H 0.122032 10 H 0.139065 11 H 0.132539 12 H 0.139057 13 C -0.156635 14 H 0.132032 15 C -0.156632 16 H 0.132031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009208 2 C 0.009193 3 C 0.015400 4 C 0.015402 13 C -0.024602 15 C -0.024601 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3719 Z= -0.0002 Tot= 0.3719 N-N= 1.464453151104D+02 E-N=-2.509645213072D+02 KE=-2.116811709635D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074258 -1.102688 2 O -0.949966 -0.977692 3 O -0.943774 -0.961622 4 O -0.789559 -0.800003 5 O -0.765579 -0.783399 6 O -0.643705 -0.666781 7 O -0.613959 -0.609355 8 O -0.552648 -0.577861 9 O -0.528781 -0.535164 10 O -0.508166 -0.473764 11 O -0.486575 -0.479528 12 O -0.478280 -0.493976 13 O -0.472661 -0.473737 14 O -0.418422 -0.440375 15 O -0.411943 -0.427112 16 O -0.401287 -0.410086 17 O -0.345616 -0.370915 18 V 0.055749 -0.251843 19 V 0.151706 -0.185179 20 V 0.153772 -0.180229 21 V 0.169461 -0.180513 22 V 0.173654 -0.189185 23 V 0.182579 -0.194459 24 V 0.209044 -0.223875 25 V 0.213403 -0.229213 26 V 0.218698 -0.234946 27 V 0.224118 -0.217979 28 V 0.228390 -0.225573 29 V 0.233966 -0.211861 30 V 0.237622 -0.187315 31 V 0.239433 -0.235693 32 V 0.241709 -0.235182 33 V 0.244138 -0.229697 34 V 0.246823 -0.202475 Total kinetic energy from orbitals=-2.116811709635D+01 1|1| IMPERIAL COLLEGE-CHWS-277|FOpt|RPM6|ZDO|C6H10|WM1415|14-Dec-2017| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full g fprint||Title Card Required||0,1|C,-2.9886222864,-0.9005878278,-0.0508 252217|C,-1.4569265986,-0.9409296816,0.0335270028|C,-0.8694944822,0.47 93277579,0.0127743582|C,-3.5813402375,-0.1083537767,1.1254712841|H,0.1 98375053,0.4460599758,0.3062874494|H,-1.1495508197,-1.4553421713,0.964 3633345|H,-1.0431240677,-1.5348445517,-0.8009278426|H,-3.2958972795,-0 .431729272,-1.0054527278|H,-3.398510865,-1.9263240247,-0.0622778294|H, -3.5606129745,-0.7290508595,2.0458981223|H,-4.6498474334,0.1088517126, 0.9287881076|H,-0.8889111738,0.8796594885,-1.0227164231|C,-2.837736681 8,1.1678387798,1.3914937059|H,-3.3593169486,1.8778033354,2.0308086702| C,-1.6189180776,1.4244008698,0.9058440258|H,-1.1015090865,2.3569554254 ,1.1237423838||Version=EM64W-G09RevD.01|State=1-A|HF=-0.006185|RMSD=3. 514e-009|RMSF=3.911e-005|Dipole=0.0004464,-0.1297482,-0.0676683|PG=C01 [X(C6H10)]||@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:00:22 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.9886222864,-0.9005878278,-0.0508252217 C,0,-1.4569265986,-0.9409296816,0.0335270028 C,0,-0.8694944822,0.4793277579,0.0127743582 C,0,-3.5813402375,-0.1083537767,1.1254712841 H,0,0.198375053,0.4460599758,0.3062874494 H,0,-1.1495508197,-1.4553421713,0.9643633345 H,0,-1.0431240677,-1.5348445517,-0.8009278426 H,0,-3.2958972795,-0.431729272,-1.0054527278 H,0,-3.398510865,-1.9263240247,-0.0622778294 H,0,-3.5606129745,-0.7290508595,2.0458981223 H,0,-4.6498474334,0.1088517126,0.9287881076 H,0,-0.8889111738,0.8796594885,-1.0227164231 C,0,-2.8377366818,1.1678387798,1.3914937059 H,0,-3.3593169486,1.8778033354,2.0308086702 C,0,-1.6189180776,1.4244008698,0.9058440258 H,0,-1.1015090865,2.3569554254,1.1237423838 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5371 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1071 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1047 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5371 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.107 calculate D2E/DX2 analytically ! ! R7 R(2,7) 1.1047 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.108 calculate D2E/DX2 analytically ! ! R9 R(3,12) 1.1104 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.5008 calculate D2E/DX2 analytically ! ! R11 R(4,10) 1.1104 calculate D2E/DX2 analytically ! ! R12 R(4,11) 1.108 calculate D2E/DX2 analytically ! ! R13 R(4,13) 1.5008 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0885 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3369 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.878 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 109.6079 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 110.2748 calculate D2E/DX2 analytically ! ! A4 A(4,1,8) 109.5478 calculate D2E/DX2 analytically ! ! A5 A(4,1,9) 110.0866 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 106.3397 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.881 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 109.6074 calculate D2E/DX2 analytically ! ! A9 A(1,2,7) 110.2741 calculate D2E/DX2 analytically ! ! A10 A(3,2,6) 109.5478 calculate D2E/DX2 analytically ! ! A11 A(3,2,7) 110.0853 calculate D2E/DX2 analytically ! ! A12 A(6,2,7) 106.339 calculate D2E/DX2 analytically ! ! A13 A(2,3,5) 109.6954 calculate D2E/DX2 analytically ! ! A14 A(2,3,12) 109.8189 calculate D2E/DX2 analytically ! ! A15 A(2,3,15) 112.5184 calculate D2E/DX2 analytically ! ! A16 A(5,3,12) 105.9459 calculate D2E/DX2 analytically ! ! A17 A(5,3,15) 110.0322 calculate D2E/DX2 analytically ! ! A18 A(12,3,15) 108.6129 calculate D2E/DX2 analytically ! ! A19 A(1,4,10) 109.8195 calculate D2E/DX2 analytically ! ! A20 A(1,4,11) 109.6987 calculate D2E/DX2 analytically ! ! A21 A(1,4,13) 112.5115 calculate D2E/DX2 analytically ! ! A22 A(10,4,11) 105.9469 calculate D2E/DX2 analytically ! ! A23 A(10,4,13) 108.6125 calculate D2E/DX2 analytically ! ! A24 A(11,4,13) 110.035 calculate D2E/DX2 analytically ! ! A25 A(4,13,14) 114.9181 calculate D2E/DX2 analytically ! ! A26 A(4,13,15) 123.403 calculate D2E/DX2 analytically ! ! A27 A(14,13,15) 121.6721 calculate D2E/DX2 analytically ! ! A28 A(3,15,13) 123.407 calculate D2E/DX2 analytically ! ! A29 A(3,15,16) 114.9139 calculate D2E/DX2 analytically ! ! A30 A(13,15,16) 121.6725 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) -59.3101 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) 61.7577 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,7) 178.4982 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 61.7561 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,6) -177.1761 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,7) -60.4357 calculate D2E/DX2 analytically ! ! D7 D(9,1,2,3) 178.4981 calculate D2E/DX2 analytically ! ! D8 D(9,1,2,6) -60.4341 calculate D2E/DX2 analytically ! ! D9 D(9,1,2,7) 56.3063 calculate D2E/DX2 analytically ! ! D10 D(2,1,4,10) -76.8663 calculate D2E/DX2 analytically ! ! D11 D(2,1,4,11) 167.0787 calculate D2E/DX2 analytically ! ! D12 D(2,1,4,13) 44.2392 calculate D2E/DX2 analytically ! ! D13 D(8,1,4,10) 162.0321 calculate D2E/DX2 analytically ! ! D14 D(8,1,4,11) 45.9771 calculate D2E/DX2 analytically ! ! D15 D(8,1,4,13) -76.8624 calculate D2E/DX2 analytically ! ! D16 D(9,1,4,10) 45.4351 calculate D2E/DX2 analytically ! ! D17 D(9,1,4,11) -70.6198 calculate D2E/DX2 analytically ! ! D18 D(9,1,4,13) 166.5407 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,5) 167.0364 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,12) -76.912 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,15) 44.1982 calculate D2E/DX2 analytically ! ! D22 D(6,2,3,5) 45.9335 calculate D2E/DX2 analytically ! ! D23 D(6,2,3,12) 161.985 calculate D2E/DX2 analytically ! ! D24 D(6,2,3,15) -76.9048 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,5) -70.6619 calculate D2E/DX2 analytically ! ! D26 D(7,2,3,12) 45.3896 calculate D2E/DX2 analytically ! ! D27 D(7,2,3,15) 166.4999 calculate D2E/DX2 analytically ! ! D28 D(2,3,15,13) -15.9299 calculate D2E/DX2 analytically ! ! D29 D(2,3,15,16) 164.997 calculate D2E/DX2 analytically ! ! D30 D(5,3,15,13) -138.579 calculate D2E/DX2 analytically ! ! D31 D(5,3,15,16) 42.348 calculate D2E/DX2 analytically ! ! D32 D(12,3,15,13) 105.8675 calculate D2E/DX2 analytically ! ! D33 D(12,3,15,16) -73.2055 calculate D2E/DX2 analytically ! ! D34 D(1,4,13,14) 164.963 calculate D2E/DX2 analytically ! ! D35 D(1,4,13,15) -15.9727 calculate D2E/DX2 analytically ! ! D36 D(10,4,13,14) -73.2435 calculate D2E/DX2 analytically ! ! D37 D(10,4,13,15) 105.8207 calculate D2E/DX2 analytically ! ! D38 D(11,4,13,14) 42.3126 calculate D2E/DX2 analytically ! ! D39 D(11,4,13,15) -138.6232 calculate D2E/DX2 analytically ! ! D40 D(4,13,15,3) 1.5127 calculate D2E/DX2 analytically ! ! D41 D(4,13,15,16) -179.4751 calculate D2E/DX2 analytically ! ! D42 D(14,13,15,3) -179.4845 calculate D2E/DX2 analytically ! ! D43 D(14,13,15,16) -0.4723 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.988622 -0.900588 -0.050825 2 6 0 -1.456927 -0.940930 0.033527 3 6 0 -0.869494 0.479328 0.012774 4 6 0 -3.581340 -0.108354 1.125471 5 1 0 0.198375 0.446060 0.306287 6 1 0 -1.149551 -1.455342 0.964363 7 1 0 -1.043124 -1.534845 -0.800928 8 1 0 -3.295897 -0.431729 -1.005453 9 1 0 -3.398511 -1.926324 -0.062278 10 1 0 -3.560613 -0.729051 2.045898 11 1 0 -4.649847 0.108852 0.928788 12 1 0 -0.888911 0.879659 -1.022716 13 6 0 -2.837737 1.167839 1.391494 14 1 0 -3.359317 1.877803 2.030809 15 6 0 -1.618918 1.424401 0.905844 16 1 0 -1.101509 2.356955 1.123742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534547 0.000000 3 C 2.529608 1.537088 0.000000 4 C 1.537083 2.529557 2.989577 0.000000 5 H 3.478210 2.176732 1.107972 3.907005 0.000000 6 H 2.172681 1.107048 2.174144 2.784589 2.421838 7 H 2.179426 1.104664 2.179254 3.491193 2.586741 8 H 1.107050 2.172689 2.784644 2.174140 3.834203 9 H 1.104660 2.179433 3.491234 2.179264 4.324539 10 H 2.180103 2.918908 3.582721 1.110351 4.305476 11 H 2.176759 3.478258 3.907352 1.107958 4.899641 12 H 2.919356 2.180100 1.110353 3.583302 1.771003 13 C 2.526151 2.863148 2.499778 1.500794 3.304030 14 H 3.491428 3.943790 3.496772 2.194026 4.204882 15 C 2.863019 2.526255 1.500791 2.499735 2.149226 16 H 3.943652 3.491552 2.193984 3.496758 2.451419 6 7 8 9 10 6 H 0.000000 7 H 1.770283 0.000000 8 H 3.087841 2.516681 0.000000 9 H 2.516672 2.499341 1.770289 0.000000 10 H 2.740518 3.884774 3.077209 2.429845 0.000000 11 H 3.834064 4.324593 2.422126 2.586502 1.771002 12 H 3.077117 2.429568 2.741098 3.885110 4.375195 13 C 3.148570 3.915590 2.917856 3.464356 2.132835 14 H 4.138868 5.002964 3.815344 4.342111 2.614658 15 C 2.918330 3.464353 3.148100 3.915555 3.115647 16 H 3.815930 4.342104 4.138306 5.002934 4.052283 11 12 13 14 15 11 H 0.000000 12 H 4.306641 0.000000 13 C 2.149255 3.115988 0.000000 14 H 2.451348 4.052556 1.088494 0.000000 15 C 3.304199 2.132838 1.336861 2.121346 0.000000 16 H 4.205078 2.614362 2.121362 2.479930 1.088508 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 0.700787 -1.193828 0.312076 2 6 0 -0.701189 -1.193700 -0.311861 3 6 0 -1.490408 0.054558 0.114311 4 6 0 1.490389 0.053996 -0.114640 5 1 0 -2.394340 0.158690 -0.517880 6 1 0 -0.616705 -1.219648 -1.415376 7 1 0 -1.249857 -2.107171 -0.020627 8 1 0 0.616303 -1.219272 1.415605 9 1 0 1.249134 -2.107607 0.021220 10 1 0 1.857550 -0.070403 -1.155119 11 1 0 2.394775 0.157733 0.516942 12 1 0 -1.858332 -0.069642 1.154546 13 6 0 0.667256 1.306915 -0.043732 14 1 0 1.237464 2.233192 -0.084894 15 6 0 -0.666730 1.307143 0.043896 16 1 0 -1.236621 2.233621 0.085276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7114933 4.5418172 2.5449350 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.324295401683 -2.256007384636 0.589738929674 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.325055440118 -2.255766625295 -0.589331290067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.816463273276 0.103100113325 0.216016582560 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.816427335395 0.102038154195 -0.216637465400 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.524646888614 0.299879717763 -0.978651978587 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.165404469841 -2.304801556936 -2.674672598963 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -2.361886662682 -3.981976920702 -0.038980258943 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 1.164644240605 -2.304090236247 2.675105464820 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 2.360521756844 -3.982799946280 0.040100895504 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 3.510259940362 -0.133041749991 -2.182859320573 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 23 - 23 4.525468136165 0.298071399149 0.976879622197 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 24 - 24 -3.511739016911 -0.131604812624 2.181776677646 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C13 Shell 13 SP 6 bf 25 - 28 1.260931759005 2.469711951279 -0.082640656034 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H14 Shell 14 S 6 bf 29 - 29 2.338467298483 4.220121296294 -0.160427146527 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C15 Shell 15 SP 6 bf 30 - 33 -1.259937365913 2.470142203591 0.082950570362 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.336874835067 4.220932334823 0.161148616861 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.4453151104 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: "\\icnas3.cc.ic.ac.uk\wm1415\Transition States\Ex 1 gfprint\cyclohexene_PM6_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.618499139935E-02 A.U. after 2 cycles NFock= 1 Conv=0.33D-09 -V/T= 0.9997 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=2.68D-01 Max=3.40D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.61D-02 Max=1.87D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=7.25D-03 Max=5.60D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.35D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.06D-04 Max=5.22D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.71D-05 Max=8.41D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=1.09D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 11 RMS=2.72D-07 Max=1.30D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 2 RMS=3.18D-08 Max=1.37D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.01D-09 Max=1.59D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 42.70 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 -- -1.07426 -0.94997 -0.94377 -0.78956 -0.76558 Alpha occ. eigenvalues -- -0.64371 -0.61396 -0.55265 -0.52878 -0.50817 Alpha occ. eigenvalues -- -0.48658 -0.47828 -0.47266 -0.41842 -0.41194 Alpha occ. eigenvalues -- -0.40129 -0.34562 Alpha virt. eigenvalues -- 0.05575 0.15171 0.15377 0.16946 0.17365 Alpha virt. eigenvalues -- 0.18258 0.20904 0.21340 0.21870 0.22412 Alpha virt. eigenvalues -- 0.22839 0.23397 0.23762 0.23943 0.24171 Alpha virt. eigenvalues -- 0.24414 0.24682 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.07426 -0.94997 -0.94377 -0.78956 -0.76558 1 1 C 1S 0.37252 -0.22638 -0.36348 -0.20709 -0.36618 2 1PX -0.04600 -0.15034 0.06393 0.15563 -0.16483 3 1PY 0.07607 -0.07418 0.06412 0.15982 0.05115 4 1PZ -0.04222 0.00840 0.02668 -0.00503 -0.11786 5 2 C 1S 0.37251 0.22651 -0.36342 -0.20704 0.36620 6 1PX 0.04603 -0.15030 -0.06395 -0.15558 -0.16484 7 1PY 0.07606 0.07422 0.06415 0.15988 -0.05115 8 1PZ 0.04219 0.00838 -0.02667 0.00491 -0.11786 9 3 C 1S 0.35174 0.47039 0.01446 0.37326 -0.06238 10 1PX 0.09828 -0.01246 0.01798 -0.14531 0.01417 11 1PY -0.01022 0.00206 0.18627 0.02903 -0.26161 12 1PZ -0.01703 -0.01383 0.01428 0.02717 -0.08785 13 4 C 1S 0.35176 -0.47036 0.01429 0.37331 0.06232 14 1PX -0.09829 -0.01245 -0.01791 0.14532 0.01424 15 1PY -0.01018 -0.00212 0.18626 0.02899 0.26157 16 1PZ 0.01707 -0.01385 -0.01429 -0.02727 -0.08787 17 5 H 1S 0.12825 0.22262 0.00411 0.22798 -0.01979 18 6 H 1S 0.15401 0.08948 -0.15304 -0.10276 0.22757 19 7 H 1S 0.13760 0.11156 -0.18051 -0.12499 0.22127 20 8 H 1S 0.15402 -0.08943 -0.15304 -0.10282 -0.22755 21 9 H 1S 0.13760 -0.11150 -0.18054 -0.12502 -0.22127 22 10 H 1S 0.13936 -0.20671 -0.00155 0.20599 0.06214 23 11 H 1S 0.12825 -0.22261 0.00402 0.22801 0.01977 24 12 H 1S 0.13934 0.20675 -0.00147 0.20597 -0.06216 25 13 C 1S 0.33877 -0.20513 0.45364 -0.18039 0.25649 26 1PX -0.06332 -0.16360 -0.13824 0.22762 0.18872 27 1PY -0.09561 0.08125 0.05784 -0.17474 0.01225 28 1PZ 0.00415 0.00987 0.00665 -0.01888 -0.04219 29 14 H 1S 0.10637 -0.10340 0.19801 -0.09722 0.18347 30 15 C 1S 0.33876 0.20498 0.45372 -0.18043 -0.25644 31 1PX 0.06329 -0.16370 0.13819 -0.22767 0.18879 32 1PY -0.09563 -0.08120 0.05777 -0.17465 -0.01225 33 1PZ -0.00418 0.00984 -0.00666 0.01878 -0.04217 34 16 H 1S 0.10637 0.10334 0.19805 -0.09723 -0.18344 6 7 8 9 10 O O O O O Eigenvalues -- -0.64371 -0.61396 -0.55265 -0.52878 -0.50817 1 1 C 1S 0.13326 0.01383 0.12673 0.00849 -0.04559 2 1PX -0.06068 0.12893 0.14899 0.20568 0.30975 3 1PY -0.05463 -0.26609 -0.16450 0.14206 -0.02815 4 1PZ 0.29160 0.03626 -0.23876 0.26228 -0.05521 5 2 C 1S -0.13325 0.01384 -0.12671 0.00867 -0.04563 6 1PX -0.06077 -0.12898 0.14891 -0.20575 -0.30974 7 1PY 0.05477 -0.26606 0.16451 0.14183 -0.02799 8 1PZ 0.29152 -0.03626 -0.23913 -0.26217 0.05519 9 3 C 1S 0.16408 0.00407 0.11736 -0.00865 0.02498 10 1PX -0.11778 -0.31387 -0.20617 -0.04335 -0.11107 11 1PY -0.16412 -0.00010 0.06482 -0.05999 -0.30177 12 1PZ 0.19090 0.01225 -0.25342 -0.44361 0.10555 13 4 C 1S -0.16404 0.00411 -0.11739 -0.00849 0.02497 14 1PX -0.11760 0.31392 -0.20619 0.04380 0.11086 15 1PY 0.16420 -0.00027 -0.06482 -0.05994 -0.30180 16 1PZ 0.19105 -0.01228 -0.25277 0.44391 -0.10555 17 5 H 1S 0.05858 0.16961 0.28176 0.20080 0.01263 18 6 H 1S -0.25371 0.03060 0.11176 0.17188 -0.07815 19 7 H 1S -0.02313 0.19008 -0.25653 -0.05743 0.11940 20 8 H 1S 0.25373 0.03052 -0.11156 0.17192 -0.07815 21 9 H 1S 0.02316 0.19011 0.25643 -0.05771 0.11945 22 10 H 1S -0.22974 0.08173 0.06663 -0.28357 0.13579 23 11 H 1S -0.05854 0.16972 -0.28146 0.20112 0.01265 24 12 H 1S 0.22970 0.08181 -0.06692 -0.28347 0.13585 25 13 C 1S 0.25444 0.01576 0.14201 -0.00077 -0.00382 26 1PX 0.17419 0.18389 0.06970 -0.06638 -0.46464 27 1PY 0.09990 0.36175 0.11040 0.01690 0.04215 28 1PZ 0.06543 -0.01092 -0.15661 0.08713 0.01317 29 14 H 1S 0.23651 0.27344 0.17111 -0.01772 -0.16173 30 15 C 1S -0.25446 0.01579 -0.14203 -0.00054 -0.00383 31 1PX 0.17405 -0.18377 0.06977 0.06630 0.46467 32 1PY -0.09999 0.36182 -0.11029 0.01708 0.04199 33 1PZ 0.06539 0.01101 -0.15677 -0.08688 -0.01307 34 16 H 1S -0.23649 0.27347 -0.17110 -0.01745 -0.16173 11 12 13 14 15 O O O O O Eigenvalues -- -0.48658 -0.47828 -0.47266 -0.41842 -0.41194 1 1 C 1S 0.06609 -0.01055 -0.04030 0.03223 -0.00500 2 1PX -0.09555 0.15585 -0.00834 -0.27633 -0.36239 3 1PY 0.39108 0.03131 -0.28866 -0.04184 -0.00611 4 1PZ -0.08604 -0.31734 0.03420 -0.38999 0.24471 5 2 C 1S 0.06610 0.01045 0.04032 0.03222 -0.00500 6 1PX 0.09590 0.15568 -0.00817 0.27631 0.36240 7 1PY 0.39104 -0.03200 0.28869 -0.04215 -0.00627 8 1PZ 0.08546 -0.31735 0.03425 0.39004 -0.24473 9 3 C 1S 0.01579 0.01640 0.09651 0.01736 -0.03022 10 1PX 0.04404 -0.01552 0.45971 -0.16621 -0.29134 11 1PY -0.32298 0.09622 -0.00656 0.00889 0.07678 12 1PZ 0.03188 0.35511 -0.04796 -0.24067 0.11467 13 4 C 1S 0.01577 -0.01642 -0.09649 0.01739 -0.03023 14 1PX -0.04423 -0.01551 0.45970 0.16621 0.29136 15 1PY -0.32310 -0.09571 0.00634 0.00856 0.07671 16 1PZ -0.03133 0.35513 -0.04808 0.24065 -0.11468 17 5 H 1S -0.05390 -0.12899 -0.21928 0.23898 0.13748 18 6 H 1S -0.02914 0.24706 -0.01041 -0.29081 0.23055 19 7 H 1S -0.23258 -0.09827 -0.15568 0.01661 -0.20826 20 8 H 1S -0.02945 -0.24709 0.01029 -0.29078 0.23052 21 9 H 1S -0.23245 0.09860 0.15569 0.01634 -0.20820 22 10 H 1S 0.04715 -0.25453 0.09860 -0.14012 0.15114 23 11 H 1S -0.05371 0.12890 0.21938 0.23891 0.13761 24 12 H 1S 0.04751 0.25444 -0.09873 -0.14003 0.15127 25 13 C 1S -0.07098 0.03483 -0.04216 -0.00507 -0.02504 26 1PX 0.04388 0.03534 -0.00527 -0.11828 -0.23171 27 1PY 0.33657 0.07335 0.28143 0.00760 0.03080 28 1PZ -0.00804 0.26875 -0.01344 0.06569 -0.00277 29 14 H 1S 0.19575 0.07637 0.16562 -0.05353 -0.10156 30 15 C 1S -0.07103 -0.03468 0.04217 -0.00509 -0.02504 31 1PX -0.04370 0.03526 -0.00534 0.11828 0.23173 32 1PY 0.33649 -0.07405 -0.28144 0.00747 0.03072 33 1PZ 0.00865 0.26873 -0.01351 -0.06573 0.00294 34 16 H 1S 0.19565 -0.07666 -0.16564 -0.05362 -0.10156 16 17 18 19 20 O O V V V Eigenvalues -- -0.40129 -0.34562 0.05575 0.15171 0.15377 1 1 C 1S -0.01653 -0.00373 0.02060 0.11106 -0.05675 2 1PX -0.00517 -0.04038 0.01806 0.13154 0.54873 3 1PY -0.33759 -0.03805 0.03040 0.30824 0.19228 4 1PZ -0.04205 0.04006 -0.01120 -0.08383 0.09614 5 2 C 1S 0.01657 0.00368 0.02056 0.11120 0.05654 6 1PX -0.00488 -0.04036 -0.01800 -0.13065 0.54888 7 1PY 0.33755 0.03797 0.03034 0.30810 -0.19294 8 1PZ -0.04186 0.04008 0.01117 0.08390 0.09608 9 3 C 1S -0.00213 0.00036 -0.00797 -0.01855 0.11416 10 1PX -0.00726 -0.01552 -0.00958 -0.01658 0.23310 11 1PY -0.38139 0.00579 0.01542 0.47153 -0.17703 12 1PZ 0.03453 -0.21404 -0.01014 0.06419 -0.06430 13 4 C 1S 0.00214 -0.00035 -0.00797 -0.01868 -0.11404 14 1PX -0.00703 -0.01560 0.00959 0.01701 0.23296 15 1PY 0.38142 -0.00574 0.01546 0.47174 0.17631 16 1PZ 0.03469 -0.21401 0.01013 -0.06428 -0.06428 17 5 H 1S -0.04341 0.13323 0.08200 -0.01067 0.13901 18 6 H 1S 0.03851 -0.04048 -0.00444 0.00869 0.00180 19 7 H 1S -0.24243 -0.00109 0.00178 0.14617 0.07984 20 8 H 1S -0.03877 0.04043 -0.00443 0.00864 -0.00181 21 9 H 1S 0.24247 0.00116 0.00176 0.14607 -0.08004 22 10 H 1S -0.06529 0.18920 -0.11216 0.00748 -0.03366 23 11 H 1S 0.04351 -0.13315 0.08194 -0.01085 -0.13900 24 12 H 1S 0.06516 -0.18920 -0.11214 0.00750 0.03377 25 13 C 1S 0.00561 0.00028 -0.00096 -0.09780 0.01327 26 1PX 0.02657 0.03985 -0.04908 -0.10113 0.11270 27 1PY -0.33272 0.00719 0.00045 0.27056 -0.02616 28 1PZ 0.03149 0.62642 -0.68991 0.03754 0.00044 29 14 H 1S -0.24171 0.00372 -0.00204 -0.15892 -0.07863 30 15 C 1S -0.00559 -0.00027 -0.00093 -0.09782 -0.01322 31 1PX 0.02670 0.03978 0.04905 0.10133 0.11263 32 1PY 0.33268 -0.00739 0.00021 0.27056 0.02587 33 1PZ 0.03160 0.62641 0.68991 -0.03743 0.00045 34 16 H 1S 0.24170 -0.00370 -0.00206 -0.15886 0.07884 21 22 23 24 25 V V V V V Eigenvalues -- 0.16946 0.17365 0.18258 0.20904 0.21340 1 1 C 1S 0.20436 0.12853 -0.19089 0.10858 0.02860 2 1PX -0.07793 0.12116 0.18683 -0.21425 -0.07808 3 1PY 0.25414 0.23928 -0.08567 0.21037 0.07308 4 1PZ -0.23634 -0.11064 0.29505 0.10250 0.15188 5 2 C 1S -0.20428 0.12862 0.19092 -0.10856 0.02836 6 1PX -0.07807 -0.12084 0.18685 -0.21461 0.07759 7 1PY -0.25408 0.23941 0.08572 -0.21050 0.07260 8 1PZ -0.23620 0.11059 0.29503 0.10310 -0.15166 9 3 C 1S 0.01145 -0.25464 -0.14207 0.01905 -0.01349 10 1PX -0.04360 -0.40702 -0.26211 0.17443 -0.15940 11 1PY -0.43484 -0.04359 -0.12524 -0.05009 0.01454 12 1PZ -0.08179 0.14246 0.14921 0.26793 -0.38556 13 4 C 1S -0.01155 -0.25471 0.14199 -0.01901 -0.01345 14 1PX -0.04327 0.40708 -0.26186 0.17436 0.15995 15 1PY 0.43488 -0.04395 0.12526 0.05001 0.01459 16 1PZ -0.08185 -0.14277 0.14935 0.26700 0.38605 17 5 H 1S -0.07357 -0.06491 0.00756 0.29064 -0.34365 18 6 H 1S -0.11202 0.03988 0.18317 0.22353 -0.18698 19 7 H 1S -0.03368 0.01109 -0.09413 -0.23208 0.12226 20 8 H 1S 0.11200 0.03994 -0.18319 -0.22299 -0.18749 21 9 H 1S 0.03371 0.01100 0.09408 0.23156 0.12273 22 10 H 1S -0.00869 -0.10254 0.16303 0.22796 0.33428 23 11 H 1S 0.07353 -0.06496 -0.00756 -0.28997 -0.34429 24 12 H 1S 0.00862 -0.10247 -0.16305 -0.22869 0.33380 25 13 C 1S -0.17027 0.16447 -0.10547 -0.05483 0.03621 26 1PX -0.17954 0.12858 -0.29049 0.17624 0.01822 27 1PY 0.22479 -0.28743 0.15662 0.03099 -0.01899 28 1PZ 0.02129 0.02385 0.00929 -0.03847 -0.08704 29 14 H 1S 0.05047 0.05808 0.13515 -0.07792 -0.02292 30 15 C 1S 0.17033 0.16435 0.10554 0.05486 0.03654 31 1PX -0.17968 -0.12849 -0.29060 0.17620 -0.01761 32 1PY -0.22483 -0.28723 -0.15665 -0.03093 -0.01921 33 1PZ 0.02113 -0.02393 0.00924 -0.03868 0.08694 34 16 H 1S -0.05044 0.05817 -0.13511 0.07778 -0.02270 26 27 28 29 30 V V V V V Eigenvalues -- 0.21870 0.22412 0.22839 0.23397 0.23762 1 1 C 1S -0.12839 -0.01887 -0.05138 0.03201 -0.14480 2 1PX -0.14956 0.07325 -0.01659 0.13662 -0.03987 3 1PY 0.21234 -0.23736 -0.08392 -0.07599 0.14672 4 1PZ 0.18922 -0.25247 0.02748 -0.23819 -0.06348 5 2 C 1S -0.12848 0.01872 0.05137 0.03184 0.14488 6 1PX 0.14942 0.07356 -0.01663 -0.13662 -0.04003 7 1PY 0.21183 0.23751 0.08390 -0.07556 -0.14679 8 1PZ -0.18891 -0.25288 0.02758 0.23818 -0.06329 9 3 C 1S -0.12654 -0.04708 -0.28323 -0.06798 -0.03411 10 1PX 0.11435 0.02595 0.01750 0.02553 0.19933 11 1PY -0.02079 -0.04436 -0.01972 0.15816 0.03657 12 1PZ 0.07992 0.31892 -0.08174 -0.14722 0.01492 13 4 C 1S -0.12655 0.04694 0.28312 -0.06794 0.03411 14 1PX -0.11433 0.02601 0.01733 -0.02559 0.19939 15 1PY -0.02078 0.04429 0.01971 0.15823 -0.03646 16 1PZ -0.08006 0.31873 -0.08184 0.14732 0.01508 17 5 H 1S 0.21442 0.23476 0.16061 -0.03385 0.16075 18 6 H 1S -0.12439 -0.26867 -0.00962 0.19555 -0.14751 19 7 H 1S 0.37409 0.27134 0.00115 -0.19408 -0.19159 20 8 H 1S -0.12488 0.26844 0.00975 0.19548 0.14758 21 9 H 1S 0.37454 -0.27084 -0.00125 -0.19441 0.19142 22 10 H 1S 0.03893 0.24991 -0.25846 0.18182 -0.06341 23 11 H 1S 0.21450 -0.23445 -0.16042 -0.03377 -0.16096 24 12 H 1S 0.03915 -0.24992 0.25849 0.18171 0.06365 25 13 C 1S -0.14893 -0.04844 -0.43891 -0.23784 0.07845 26 1PX -0.10279 -0.01326 0.26808 -0.19624 -0.32269 27 1PY -0.15989 0.02597 -0.01209 -0.16065 -0.32325 28 1PZ 0.02423 -0.02539 -0.01001 -0.01104 0.01665 29 14 H 1S 0.28704 0.02435 0.21043 0.36662 0.32604 30 15 C 1S -0.14895 0.04835 0.43893 -0.23784 -0.07878 31 1PX 0.10289 -0.01320 0.26805 0.19645 -0.32229 32 1PY -0.15997 -0.02609 0.01200 -0.16119 0.32313 33 1PZ -0.02427 -0.02545 -0.01005 0.01099 0.01674 34 16 H 1S 0.28716 -0.02415 -0.21046 0.36708 -0.32553 31 32 33 34 V V V V Eigenvalues -- 0.23943 0.24171 0.24414 0.24682 1 1 C 1S -0.00660 -0.38467 -0.36186 0.11634 2 1PX -0.05972 -0.00732 -0.12268 -0.05380 3 1PY -0.01804 0.10908 0.09249 -0.10922 4 1PZ 0.08670 -0.07656 -0.25022 0.03917 5 2 C 1S -0.00628 0.38502 -0.36149 -0.11626 6 1PX 0.05974 -0.00752 0.12269 -0.05375 7 1PY -0.01815 -0.10920 0.09246 0.10923 8 1PZ -0.08672 -0.07669 0.25009 0.03900 9 3 C 1S 0.37882 -0.10805 0.07013 -0.30929 10 1PX -0.18797 -0.06548 -0.03336 0.17648 11 1PY 0.04339 0.05312 -0.08501 -0.02554 12 1PZ 0.09256 0.01162 -0.09169 -0.05275 13 4 C 1S 0.37890 0.10771 0.07030 0.30941 14 1PX 0.18780 -0.06570 0.03334 0.17654 15 1PY 0.04326 -0.05304 -0.08505 0.02546 16 1PZ -0.09263 0.01161 0.09169 -0.05290 17 5 H 1S -0.30923 0.03110 -0.10571 0.25734 18 6 H 1S -0.05758 -0.31226 0.41616 0.10837 19 7 H 1S 0.04514 -0.29789 0.25495 0.10310 20 8 H 1S -0.05737 0.31191 0.41648 -0.10851 21 9 H 1S 0.04537 0.29760 0.25523 -0.10313 22 10 H 1S -0.34437 -0.04507 -0.00548 -0.25765 23 11 H 1S -0.30925 -0.03073 -0.10580 -0.25746 24 12 H 1S -0.34438 0.04531 -0.00539 0.25752 25 13 C 1S -0.14751 0.06208 0.05007 0.23647 26 1PX -0.14436 0.09660 0.04304 -0.23032 27 1PY -0.02898 0.23110 0.03684 0.20084 28 1PZ 0.02351 -0.01031 -0.02337 0.01846 29 14 H 1S 0.18877 -0.24386 -0.07406 -0.18767 30 15 C 1S -0.14732 -0.06200 0.04995 -0.23643 31 1PX 0.14470 0.09643 -0.04307 -0.23041 32 1PY -0.02924 -0.23110 0.03662 -0.20072 33 1PZ -0.02353 -0.01037 0.02337 0.01837 34 16 H 1S 0.18894 0.24374 -0.07384 0.18761 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX 0.01503 1.00755 3 1PY -0.03552 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-0.00844 0.00448 0.03356 24 12 H 1S -0.00160 0.00448 0.00536 -0.00144 0.00229 25 13 C 1S -0.00004 0.00662 -0.00627 -0.00628 -0.02269 26 1PX 0.00431 0.01040 -0.01221 -0.00397 0.00740 27 1PY 0.00577 0.01064 0.01735 -0.00013 0.01464 28 1PZ 0.00312 -0.00757 0.00777 -0.00845 0.01529 29 14 H 1S 0.03287 0.03022 0.05193 -0.01596 0.00915 30 15 C 1S -0.02270 0.00673 -0.01596 0.01129 -0.00004 31 1PX -0.00738 -0.02201 -0.01601 0.00227 -0.00431 32 1PY 0.01466 -0.01605 0.00095 -0.01016 0.00578 33 1PZ -0.01532 -0.01371 -0.01879 0.00685 -0.00312 34 16 H 1S 0.00915 -0.00195 0.00383 -0.00498 0.03288 6 7 8 9 10 6 1PX 1.00759 7 1PY 0.03966 1.03962 8 1PZ -0.02914 -0.03515 1.11262 9 3 C 1S -0.21017 0.36601 0.12913 1.08174 10 1PX -0.13403 0.36015 0.12669 -0.04523 1.05375 11 1PY 0.33468 -0.45932 -0.19232 -0.00926 -0.00679 12 1PZ 0.12111 -0.18545 0.00726 0.01068 0.02100 13 4 C 1S -0.00562 -0.00607 0.01209 -0.01993 -0.02069 14 1PX 0.01581 -0.00742 0.00724 0.02068 0.02056 15 1PY 0.01825 0.01371 -0.00463 -0.00822 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13 14 15 11 1PY 0.98994 12 1PZ -0.01995 1.13077 13 4 C 1S -0.00822 0.00414 1.08174 14 1PX 0.00835 -0.00450 0.04523 1.05378 15 1PY -0.02742 -0.00056 -0.00928 0.00678 0.98994 16 1PZ 0.00056 0.00469 -0.01071 0.02106 0.01994 17 5 H 1S 0.08185 -0.50386 0.00648 -0.00512 -0.00095 18 6 H 1S 0.00636 0.00803 -0.00901 0.00386 0.01295 19 7 H 1S 0.00309 0.00169 0.03533 -0.03328 -0.05110 20 8 H 1S 0.01295 0.00688 0.00031 0.00098 0.00636 21 9 H 1S -0.05111 -0.01382 -0.01010 0.01046 0.00309 22 10 H 1S 0.00325 -0.00865 0.50239 0.25347 -0.10186 23 11 H 1S -0.00096 0.00316 0.50835 0.66945 0.08156 24 12 H 1S -0.10172 0.79620 0.00074 -0.00045 0.00325 25 13 C 1S -0.00126 -0.00112 0.23080 -0.28222 0.39324 26 1PX 0.02484 -0.00459 0.21602 -0.15587 0.34595 27 1PY 0.01302 -0.00013 -0.37402 0.38481 -0.46675 28 1PZ 0.00429 -0.07086 -0.01547 0.02516 -0.02630 29 14 H 1S 0.06769 -0.00575 -0.02030 0.01852 -0.02247 30 15 C 1S 0.39311 -0.03086 0.00064 0.00968 -0.00126 31 1PX -0.34606 0.03043 -0.00821 0.02024 -0.02484 32 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0.00953 34 16 H 1S 0.00578 -0.00879 0.00234 -0.01101 -0.00045 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S -0.01437 0.86094 23 11 H 1S 0.00500 0.02182 0.86746 24 12 H 1S 0.00232 -0.01257 0.01106 0.86094 25 13 C 1S 0.03628 -0.00015 -0.00584 0.01568 1.10970 26 1PX 0.02945 -0.00176 0.00458 -0.02781 0.04117 27 1PY -0.04843 0.00216 0.00486 0.00029 0.04519 28 1PZ 0.00415 -0.04106 0.02942 -0.10742 -0.00062 29 14 H 1S -0.01101 0.00900 -0.00880 -0.00384 0.56866 30 15 C 1S 0.00967 0.01567 0.02910 -0.00015 0.32669 31 1PX 0.00075 0.02778 0.03373 0.00176 0.50997 32 1PY -0.00545 0.00025 0.00073 0.00215 -0.02058 33 1PZ 0.00492 0.10744 -0.08179 0.04105 -0.03212 34 16 H 1S 0.00894 -0.00384 -0.00801 0.00897 -0.01953 26 27 28 29 30 26 1PX 0.99960 27 1PY 0.03500 1.02898 28 1PZ -0.00120 -0.00289 1.01836 29 14 H 1S 0.41808 0.68289 -0.02988 0.86797 30 15 C 1S -0.50999 -0.02040 0.03215 -0.01953 1.10970 31 1PX -0.59495 -0.00827 0.10610 -0.01719 -0.04115 32 1PY 0.00850 0.13182 -0.00150 0.00672 0.04521 33 1PZ 0.10612 0.00120 0.96766 0.00170 0.00064 34 16 H 1S 0.01720 0.00671 -0.00171 -0.01713 0.56865 31 32 33 34 31 1PX 0.99957 32 1PY -0.03500 1.02900 33 1PZ -0.00122 0.00289 1.01836 34 16 H 1S -0.41783 0.68304 0.03007 0.86797 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08546 2 1PX 0.00000 1.00755 3 1PY 0.00000 0.00000 1.03967 4 1PZ 0.00000 0.00000 0.00000 1.11260 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08546 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 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0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.87797 22 10 H 1S 0.00000 0.86094 23 11 H 1S 0.00000 0.00000 0.86746 24 12 H 1S 0.00000 0.00000 0.00000 0.86094 25 13 C 1S 0.00000 0.00000 0.00000 0.00000 1.10970 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.99960 27 1PY 0.00000 1.02898 28 1PZ 0.00000 0.00000 1.01836 29 14 H 1S 0.00000 0.00000 0.00000 0.86797 30 15 C 1S 0.00000 0.00000 0.00000 0.00000 1.10970 31 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PZ 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 1PX 0.99957 32 1PY 0.00000 1.02900 33 1PZ 0.00000 0.00000 1.01836 34 16 H 1S 0.00000 0.00000 0.00000 0.86797 Gross orbital populations: 1 1 1 C 1S 1.08546 2 1PX 1.00755 3 1PY 1.03967 4 1PZ 1.11260 5 2 C 1S 1.08546 6 1PX 1.00759 7 1PY 1.03962 8 1PZ 1.11262 9 3 C 1S 1.08174 10 1PX 1.05375 11 1PY 0.98994 12 1PZ 1.13077 13 4 C 1S 1.08174 14 1PX 1.05378 15 1PY 0.98994 16 1PZ 1.13075 17 5 H 1S 0.86745 18 6 H 1S 0.86756 19 7 H 1S 0.87797 20 8 H 1S 0.86755 21 9 H 1S 0.87797 22 10 H 1S 0.86094 23 11 H 1S 0.86746 24 12 H 1S 0.86094 25 13 C 1S 1.10970 26 1PX 0.99960 27 1PY 1.02898 28 1PZ 1.01836 29 14 H 1S 0.86797 30 15 C 1S 1.10970 31 1PX 0.99957 32 1PY 1.02900 33 1PZ 1.01836 34 16 H 1S 0.86797 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.245275 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.245281 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.256203 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.256202 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.867454 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.867559 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 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 C 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 0.877966 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.867549 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.877968 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.860935 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.867461 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860943 13 C 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 C 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 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 C 4.156635 0.000000 0.000000 0.000000 14 H 0.000000 0.867968 0.000000 0.000000 15 C 0.000000 0.000000 4.156632 0.000000 16 H 0.000000 0.000000 0.000000 0.867969 Mulliken charges: 1 1 C -0.245275 2 C -0.245281 3 C -0.256203 4 C -0.256202 5 H 0.132546 6 H 0.132441 7 H 0.122034 8 H 0.132451 9 H 0.122032 10 H 0.139065 11 H 0.132539 12 H 0.139057 13 C -0.156635 14 H 0.132032 15 C -0.156632 16 H 0.132031 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009208 2 C 0.009193 3 C 0.015400 4 C 0.015402 13 C -0.024602 15 C -0.024601 APT charges: 1 1 C -0.217321 2 C -0.217325 3 C -0.292159 4 C -0.292133 5 H 0.134523 6 H 0.117549 7 H 0.113941 8 H 0.117560 9 H 0.113940 10 H 0.132886 11 H 0.134520 12 H 0.132889 13 C -0.129133 14 H 0.139672 15 C -0.129103 16 H 0.139665 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.014180 2 C 0.014165 3 C -0.024747 4 C -0.024727 13 C 0.010539 15 C 0.010563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.3719 Z= -0.0002 Tot= 0.3719 N-N= 1.464453151104D+02 E-N=-2.509645213057D+02 KE=-2.116811709693D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.074258 -1.102688 2 O -0.949966 -0.977692 3 O -0.943774 -0.961622 4 O -0.789559 -0.800003 5 O -0.765579 -0.783399 6 O -0.643705 -0.666781 7 O -0.613959 -0.609355 8 O -0.552648 -0.577861 9 O -0.528781 -0.535164 10 O -0.508166 -0.473764 11 O -0.486575 -0.479528 12 O -0.478280 -0.493976 13 O -0.472661 -0.473737 14 O -0.418422 -0.440375 15 O -0.411943 -0.427112 16 O -0.401287 -0.410086 17 O -0.345616 -0.370915 18 V 0.055749 -0.251843 19 V 0.151706 -0.185179 20 V 0.153772 -0.180229 21 V 0.169461 -0.180513 22 V 0.173654 -0.189185 23 V 0.182579 -0.194459 24 V 0.209044 -0.223875 25 V 0.213403 -0.229213 26 V 0.218698 -0.234946 27 V 0.224118 -0.217979 28 V 0.228390 -0.225573 29 V 0.233966 -0.211861 30 V 0.237622 -0.187315 31 V 0.239433 -0.235693 32 V 0.241709 -0.235182 33 V 0.244138 -0.229697 34 V 0.246823 -0.202475 Total kinetic energy from orbitals=-2.116811709693D+01 Exact polarizability: 59.561 -0.004 39.683 -2.183 0.001 28.848 Approx polarizability: 42.259 -0.003 26.395 -1.775 0.001 20.188 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 --- -8.6624 -7.9939 -7.0605 0.0035 0.0045 0.0503 Low frequencies --- 118.8107 243.2765 343.1028 Diagonal vibrational polarizability: 3.6422194 1.9684029 6.5571685 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 -- 118.8106 243.2765 343.1028 Red. masses -- 1.7420 1.7372 1.8424 Frc consts -- 0.0145 0.0606 0.1278 IR Inten -- 0.8589 0.2425 0.0133 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.06 0.06 -0.05 -0.13 0.01 0.01 -0.02 2 6 0.01 -0.04 0.06 -0.06 -0.05 0.13 -0.01 0.01 0.02 3 6 -0.02 0.01 -0.14 -0.01 0.04 -0.05 -0.05 0.01 -0.04 4 6 -0.02 -0.01 -0.14 0.01 0.04 0.05 0.05 0.01 0.04 5 1 0.15 0.05 -0.38 0.05 0.01 -0.16 0.13 0.12 -0.29 6 1 0.02 -0.21 0.06 -0.25 -0.32 0.12 -0.01 -0.03 0.02 7 1 0.01 0.00 0.19 -0.04 0.03 0.44 0.01 0.01 0.05 8 1 0.02 0.21 0.06 0.25 -0.32 -0.12 0.01 -0.03 -0.02 9 1 0.01 0.00 0.19 0.04 0.03 -0.44 -0.01 0.01 -0.05 10 1 -0.30 -0.02 -0.24 0.12 0.15 0.08 0.35 -0.07 0.16 11 1 0.15 -0.05 -0.38 -0.05 0.01 0.16 -0.13 0.12 0.29 12 1 -0.30 0.02 -0.24 -0.12 0.15 -0.08 -0.35 -0.07 -0.17 13 6 0.02 0.00 0.09 0.00 0.02 0.06 -0.01 -0.02 -0.18 14 1 0.03 0.00 0.26 0.00 0.03 0.13 -0.05 -0.01 -0.43 15 6 0.02 0.00 0.09 0.00 0.02 -0.06 0.01 -0.02 0.18 16 1 0.03 0.00 0.26 0.00 0.03 -0.13 0.05 -0.01 0.43 4 5 6 A A A Frequencies -- 469.4316 480.0769 672.0937 Red. masses -- 2.7733 4.2413 1.7008 Frc consts -- 0.3601 0.5759 0.4526 IR Inten -- 7.2807 0.2504 43.4923 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.16 0.06 -0.04 -0.17 0.05 0.03 0.01 -0.03 2 6 0.14 0.16 0.06 0.04 -0.17 -0.05 0.03 -0.01 -0.03 3 6 -0.05 0.09 -0.01 0.27 0.00 -0.04 0.05 0.05 -0.04 4 6 -0.05 -0.09 -0.01 -0.27 0.00 0.04 0.05 -0.05 -0.04 5 1 0.04 -0.04 -0.17 0.24 0.02 -0.01 -0.11 -0.07 0.20 6 1 0.31 0.38 0.05 0.07 -0.29 -0.04 -0.10 -0.28 -0.01 7 1 0.05 0.13 -0.22 -0.13 -0.04 0.01 0.00 0.09 0.27 8 1 0.31 -0.38 0.05 -0.07 -0.29 0.04 -0.10 0.28 -0.01 9 1 0.05 -0.13 -0.22 0.13 -0.04 -0.01 0.00 -0.09 0.27 10 1 -0.20 -0.09 -0.08 -0.32 -0.07 0.03 0.34 -0.01 0.08 11 1 0.04 0.04 -0.17 -0.24 0.02 0.01 -0.11 0.07 0.20 12 1 -0.20 0.09 -0.08 0.32 -0.07 -0.03 0.34 0.01 0.08 13 6 -0.11 -0.10 -0.01 -0.01 0.19 -0.08 -0.09 -0.12 0.00 14 1 -0.03 -0.14 -0.05 0.12 0.09 -0.24 -0.01 -0.14 0.31 15 6 -0.11 0.10 -0.01 0.01 0.19 0.08 -0.09 0.12 0.00 16 1 -0.03 0.14 -0.05 -0.12 0.09 0.24 -0.01 0.14 0.31 7 8 9 A A A Frequencies -- 763.9630 806.1165 918.4569 Red. masses -- 1.3111 1.3468 2.3149 Frc consts -- 0.4508 0.5157 1.1505 IR Inten -- 31.2688 6.5379 18.5210 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.05 0.01 0.04 0.05 -0.09 0.13 0.04 2 6 -0.01 0.01 0.05 -0.01 0.04 -0.06 -0.09 -0.13 0.04 3 6 -0.03 -0.02 -0.03 -0.04 0.01 -0.09 0.12 -0.02 0.01 4 6 -0.03 0.02 -0.03 0.04 0.01 0.09 0.12 0.02 0.01 5 1 -0.13 -0.08 0.11 -0.25 0.03 0.27 0.23 -0.03 -0.17 6 1 0.15 0.16 0.04 -0.05 -0.29 -0.03 0.17 0.21 0.02 7 1 -0.03 -0.04 -0.17 0.01 0.11 0.25 -0.10 -0.24 -0.44 8 1 0.15 -0.16 0.04 0.05 -0.29 0.03 0.17 -0.21 0.02 9 1 -0.03 0.04 -0.17 -0.01 0.11 -0.25 -0.10 0.24 -0.44 10 1 0.13 -0.11 0.05 -0.33 -0.10 -0.06 -0.01 -0.07 -0.03 11 1 -0.13 0.08 0.11 0.25 0.02 -0.27 0.23 0.03 -0.17 12 1 0.13 0.11 0.05 0.33 -0.10 0.06 -0.01 0.06 -0.03 13 6 0.03 0.05 -0.07 0.00 -0.03 -0.02 -0.05 -0.12 -0.01 14 1 0.05 0.07 0.57 -0.05 -0.01 -0.24 -0.02 -0.12 0.04 15 6 0.03 -0.05 -0.07 0.00 -0.03 0.02 -0.05 0.12 -0.01 16 1 0.05 -0.07 0.57 0.05 -0.01 0.24 -0.02 0.12 0.04 10 11 12 A A A Frequencies -- 929.2152 942.4378 960.7649 Red. masses -- 1.6624 1.5034 1.9441 Frc consts -- 0.8457 0.7868 1.0573 IR Inten -- 5.9442 4.4495 0.6219 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.10 -0.03 0.02 -0.01 -0.05 -0.07 0.10 -0.05 2 6 -0.06 -0.10 0.03 0.02 0.01 -0.05 0.07 0.10 0.05 3 6 -0.08 0.03 -0.03 0.03 0.00 0.11 0.09 -0.04 0.01 4 6 0.08 0.03 0.03 0.03 0.00 0.11 -0.09 -0.04 -0.01 5 1 -0.15 -0.03 0.09 0.22 -0.03 -0.22 0.16 -0.23 -0.14 6 1 0.05 0.20 0.02 -0.34 0.02 -0.06 -0.02 0.07 0.02 7 1 -0.11 -0.14 -0.29 0.13 -0.01 0.14 0.15 0.05 0.12 8 1 -0.05 0.20 -0.02 -0.34 -0.02 -0.06 0.02 0.07 -0.02 9 1 0.11 -0.14 0.29 0.13 0.01 0.14 -0.15 0.05 -0.12 10 1 -0.05 0.20 -0.04 -0.32 -0.10 -0.03 0.02 0.12 0.01 11 1 0.15 -0.03 -0.09 0.22 0.03 -0.22 -0.15 -0.23 0.14 12 1 0.05 0.20 0.04 -0.32 0.10 -0.03 -0.02 0.12 -0.01 13 6 0.01 0.05 0.06 -0.02 -0.01 -0.08 0.00 -0.05 0.11 14 1 -0.05 0.06 -0.48 0.00 0.00 0.34 0.01 -0.09 -0.54 15 6 -0.01 0.05 -0.06 -0.02 0.01 -0.08 0.00 -0.05 -0.11 16 1 0.05 0.06 0.48 0.00 0.00 0.34 -0.01 -0.09 0.54 13 14 15 A A A Frequencies -- 995.1235 1028.0167 1071.7112 Red. masses -- 1.9151 2.1200 2.0044 Frc consts -- 1.1174 1.3200 1.3564 IR Inten -- 15.7991 9.1509 0.9102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 0.02 0.06 -0.01 0.03 0.02 -0.02 0.12 2 6 -0.05 0.10 0.02 -0.06 -0.01 -0.03 -0.02 -0.02 -0.12 3 6 0.14 -0.02 -0.02 0.10 0.10 0.01 -0.05 -0.01 0.11 4 6 0.14 0.02 -0.02 -0.10 0.10 -0.01 0.05 -0.01 -0.11 5 1 0.15 -0.01 -0.09 0.13 0.42 -0.02 0.09 0.30 -0.07 6 1 0.04 -0.05 0.02 0.03 0.02 -0.01 -0.08 -0.28 -0.08 7 1 -0.41 0.30 0.05 -0.36 0.17 -0.09 -0.01 0.04 0.13 8 1 0.04 0.05 0.02 -0.03 0.02 0.01 0.08 -0.28 0.08 9 1 -0.41 -0.30 0.05 0.36 0.17 0.09 0.01 0.04 -0.13 10 1 0.04 0.03 -0.03 -0.04 0.17 -0.01 0.29 -0.33 0.06 11 1 0.15 0.01 -0.09 -0.13 0.42 0.02 -0.09 0.30 0.07 12 1 0.04 -0.03 -0.03 0.05 0.17 0.01 -0.29 -0.33 -0.06 13 6 -0.05 0.08 0.00 -0.04 -0.15 0.03 0.02 0.05 0.11 14 1 -0.32 0.23 0.03 -0.24 -0.01 -0.03 0.01 0.04 -0.21 15 6 -0.05 -0.08 0.00 0.04 -0.15 -0.03 -0.02 0.05 -0.11 16 1 -0.32 -0.23 0.03 0.24 -0.01 0.03 -0.01 0.04 0.21 16 17 18 A A A Frequencies -- 1108.8951 1122.3040 1156.2388 Red. masses -- 1.1195 1.2300 1.1445 Frc consts -- 0.8111 0.9128 0.9015 IR Inten -- 4.2209 1.7851 0.9630 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.07 0.02 -0.02 0.00 -0.01 -0.03 2 6 0.01 -0.01 0.00 -0.07 0.02 0.02 0.00 0.01 -0.03 3 6 -0.02 -0.01 0.04 0.04 -0.03 -0.05 -0.03 -0.05 0.03 4 6 -0.02 0.01 0.04 -0.04 -0.03 0.05 -0.03 0.05 0.03 5 1 0.03 0.34 0.02 0.02 0.37 0.04 -0.01 -0.48 -0.07 6 1 0.26 -0.18 0.02 -0.27 0.23 -0.01 0.17 -0.19 -0.01 7 1 -0.13 0.07 -0.01 0.32 -0.22 -0.03 -0.28 0.16 -0.02 8 1 0.26 0.18 0.02 0.27 0.24 0.01 0.17 0.19 -0.01 9 1 -0.13 -0.07 -0.01 -0.32 -0.22 0.03 -0.28 -0.16 -0.02 10 1 -0.08 0.46 -0.05 -0.09 -0.17 0.04 -0.10 -0.05 0.01 11 1 0.03 -0.35 0.02 -0.02 0.37 -0.04 -0.01 0.48 -0.07 12 1 -0.08 -0.46 -0.05 0.09 -0.17 -0.04 -0.10 0.05 0.01 13 6 0.00 -0.02 -0.05 -0.01 0.00 0.01 0.03 -0.03 0.01 14 1 0.09 -0.06 0.11 0.14 -0.10 -0.01 0.23 -0.14 -0.02 15 6 0.00 0.02 -0.05 0.01 0.00 -0.01 0.03 0.03 0.01 16 1 0.09 0.06 0.11 -0.14 -0.10 0.01 0.23 0.14 -0.02 19 20 21 A A A Frequencies -- 1168.8162 1184.4905 1193.3796 Red. masses -- 1.2397 1.4373 1.3878 Frc consts -- 0.9979 1.1881 1.1645 IR Inten -- 0.1124 1.4672 0.1917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.05 0.08 0.01 0.10 0.03 0.06 -0.06 2 6 0.05 -0.04 -0.05 -0.08 0.01 -0.11 0.03 -0.06 -0.06 3 6 -0.01 0.04 0.02 0.01 -0.03 0.01 -0.02 0.07 0.05 4 6 0.01 0.04 -0.02 -0.01 -0.03 -0.01 -0.02 -0.07 0.05 5 1 0.03 -0.01 -0.04 0.01 -0.16 -0.04 0.03 0.17 -0.01 6 1 -0.15 -0.04 -0.06 -0.22 -0.04 -0.09 0.36 -0.25 -0.02 7 1 0.42 -0.23 0.07 -0.03 0.04 0.04 -0.07 0.02 -0.04 8 1 0.15 -0.04 0.06 0.22 -0.04 0.09 0.36 0.25 -0.02 9 1 -0.42 -0.23 -0.07 0.03 0.04 -0.04 -0.07 -0.02 -0.04 10 1 -0.02 0.27 -0.05 0.07 0.49 -0.04 -0.04 -0.46 0.08 11 1 -0.03 -0.01 0.04 -0.01 -0.16 0.04 0.03 -0.17 -0.01 12 1 0.02 0.27 0.05 -0.07 0.49 0.04 -0.04 0.46 0.08 13 6 -0.01 -0.02 -0.01 0.00 0.00 -0.02 -0.02 0.04 0.01 14 1 -0.34 0.20 0.03 0.32 -0.20 0.00 -0.17 0.11 0.01 15 6 0.01 -0.02 0.01 0.00 0.00 0.02 -0.02 -0.04 0.01 16 1 0.34 0.20 -0.03 -0.32 -0.20 0.00 -0.17 -0.11 0.01 22 23 24 A A A Frequencies -- 1226.0502 1268.1577 1269.7191 Red. masses -- 1.0651 1.0977 1.1222 Frc consts -- 0.9433 1.0401 1.0659 IR Inten -- 0.9905 58.6729 0.0105 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 2 6 0.03 0.00 0.03 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.02 0.00 0.01 0.06 0.01 -0.02 0.07 0.00 -0.02 4 6 0.02 0.00 -0.01 0.06 -0.01 -0.02 -0.07 0.00 0.02 5 1 0.01 0.31 0.03 -0.26 -0.04 0.42 -0.25 -0.04 0.40 6 1 0.43 -0.20 0.06 -0.01 -0.06 0.00 0.11 0.03 0.00 7 1 0.18 -0.10 0.02 0.01 -0.03 -0.08 0.07 -0.03 0.07 8 1 -0.43 -0.20 -0.06 -0.01 0.06 0.00 -0.11 0.03 0.00 9 1 -0.18 -0.10 -0.02 0.01 0.03 -0.08 -0.07 -0.03 -0.07 10 1 -0.03 0.23 -0.06 -0.45 -0.03 -0.18 0.45 0.04 0.18 11 1 -0.01 0.31 -0.03 -0.26 0.04 0.41 0.25 -0.04 -0.41 12 1 0.03 0.23 0.06 -0.46 0.03 -0.18 -0.45 0.04 -0.18 13 6 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.23 -0.15 -0.01 -0.03 0.01 0.00 -0.06 0.03 0.00 15 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 1 -0.23 -0.15 0.01 -0.03 -0.01 0.00 0.06 0.03 0.00 25 26 27 A A A Frequencies -- 1283.6501 1288.9660 1293.2329 Red. masses -- 2.0749 1.1013 1.2376 Frc consts -- 2.0144 1.0781 1.2195 IR Inten -- 0.0522 19.3932 8.8097 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.08 0.00 0.03 -0.04 0.04 0.00 0.08 -0.03 2 6 -0.17 0.08 0.00 -0.03 -0.04 -0.04 0.00 -0.08 -0.03 3 6 0.03 -0.10 0.00 -0.01 -0.01 0.00 0.01 0.04 0.00 4 6 -0.03 -0.10 0.00 0.01 -0.01 0.00 0.01 -0.04 0.00 5 1 0.10 -0.09 -0.12 0.05 -0.02 -0.07 -0.03 -0.10 0.04 6 1 0.33 -0.25 0.05 0.27 0.41 -0.01 0.17 0.48 -0.02 7 1 0.09 -0.10 -0.11 0.04 0.10 0.48 -0.11 0.15 0.41 8 1 -0.33 -0.25 -0.05 -0.27 0.41 0.01 0.17 -0.48 -0.02 9 1 -0.09 -0.10 0.11 -0.04 0.10 -0.48 -0.11 -0.15 0.41 10 1 -0.07 0.04 -0.04 -0.07 -0.02 -0.02 -0.06 0.10 -0.04 11 1 -0.10 -0.09 0.12 -0.05 -0.02 0.07 -0.03 0.10 0.04 12 1 0.07 0.04 0.04 0.07 -0.02 0.02 -0.06 -0.10 -0.04 13 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 14 1 -0.38 0.26 0.03 -0.02 0.02 0.00 0.01 0.00 0.00 15 6 0.00 0.03 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 16 1 0.38 0.26 -0.03 0.02 0.02 0.00 0.01 0.00 0.00 28 29 30 A A A Frequencies -- 1308.2234 1323.8361 1344.9097 Red. masses -- 1.8300 1.2997 1.7439 Frc consts -- 1.8453 1.3420 1.8584 IR Inten -- 11.6209 3.9902 25.1693 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.08 0.03 0.05 0.03 0.01 0.08 -0.01 0.01 2 6 0.08 -0.08 0.03 0.05 -0.03 0.01 -0.08 -0.01 -0.01 3 6 -0.02 0.14 0.01 0.01 -0.07 -0.02 0.02 0.15 0.02 4 6 -0.02 -0.14 0.01 0.01 0.07 -0.02 -0.02 0.15 -0.02 5 1 -0.01 -0.21 -0.05 0.00 0.32 0.06 0.03 -0.39 -0.09 6 1 -0.37 -0.06 0.00 -0.21 0.11 -0.01 0.16 -0.12 0.02 7 1 -0.28 0.04 -0.34 -0.27 0.15 -0.04 0.24 -0.19 -0.06 8 1 -0.37 0.06 0.00 -0.21 -0.11 -0.01 -0.16 -0.12 -0.02 9 1 -0.28 -0.04 -0.34 -0.27 -0.15 -0.04 -0.24 -0.19 0.06 10 1 0.05 0.26 -0.02 0.00 -0.24 0.03 -0.02 -0.30 0.03 11 1 -0.01 0.21 -0.05 -0.01 -0.32 0.06 -0.03 -0.39 0.09 12 1 0.05 -0.26 -0.02 0.00 0.24 0.03 0.02 -0.31 -0.03 13 6 -0.01 0.06 0.00 -0.05 0.04 0.01 0.00 -0.05 0.00 14 1 -0.05 0.06 0.01 0.35 -0.22 -0.03 0.21 -0.17 -0.02 15 6 -0.01 -0.06 0.00 -0.05 -0.04 0.01 0.00 -0.05 0.00 16 1 -0.05 -0.06 0.01 0.35 0.22 -0.03 -0.21 -0.17 0.02 31 32 33 A A A Frequencies -- 1354.3895 1801.5562 2663.8223 Red. masses -- 2.0060 9.2576 1.0776 Frc consts -- 2.1680 17.7029 4.5053 IR Inten -- 1.0832 0.6447 1.3052 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.04 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 2 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 3 6 0.07 0.09 0.00 0.06 0.03 0.00 0.01 -0.01 0.04 4 6 0.07 -0.09 0.00 -0.06 0.03 0.00 -0.01 -0.01 -0.04 5 1 0.05 -0.13 -0.05 0.02 0.19 -0.06 -0.29 0.03 -0.18 6 1 0.18 -0.11 0.01 0.01 0.00 0.00 -0.02 0.02 0.37 7 1 0.31 -0.18 0.00 0.03 -0.02 -0.01 -0.14 -0.23 0.06 8 1 0.18 0.11 0.01 -0.01 0.00 0.00 0.02 0.02 -0.36 9 1 0.31 0.18 0.00 -0.03 -0.02 0.01 0.14 -0.23 -0.06 10 1 0.03 0.07 -0.01 -0.04 0.11 -0.07 -0.15 0.05 0.37 11 1 0.05 0.13 -0.05 -0.02 0.19 0.06 0.29 0.03 0.18 12 1 0.03 -0.07 -0.01 0.04 0.11 0.07 0.16 0.05 -0.38 13 6 -0.09 0.14 0.01 0.60 -0.07 -0.04 0.00 0.00 0.00 14 1 0.45 -0.24 -0.03 0.10 0.23 0.00 -0.01 -0.01 0.00 15 6 -0.09 -0.14 0.01 -0.60 -0.07 0.04 0.00 0.00 0.00 16 1 0.45 0.24 -0.03 -0.10 0.23 0.00 0.01 -0.01 0.00 34 35 36 A A A Frequencies -- 2665.7564 2678.1413 2686.7112 Red. masses -- 1.0803 1.0863 1.0897 Frc consts -- 4.5231 4.5904 4.6346 IR Inten -- 26.6109 10.2957 77.6598 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.02 -0.01 0.02 0.04 -0.02 0.03 0.04 2 6 0.01 0.01 -0.02 0.01 0.02 -0.04 -0.02 -0.03 0.04 3 6 0.01 -0.01 0.05 -0.01 0.01 -0.04 0.01 -0.01 0.02 4 6 0.01 0.01 0.05 0.01 0.01 0.04 0.01 0.01 0.02 5 1 -0.35 0.03 -0.22 0.28 -0.03 0.18 -0.21 0.02 -0.13 6 1 -0.01 0.01 0.23 -0.02 0.03 0.39 0.02 -0.03 -0.39 7 1 -0.10 -0.17 0.04 -0.18 -0.30 0.08 0.25 0.42 -0.11 8 1 -0.01 -0.01 0.24 0.02 0.03 -0.39 0.02 0.03 -0.39 9 1 -0.10 0.17 0.04 0.18 -0.30 -0.08 0.25 -0.42 -0.11 10 1 0.18 -0.06 -0.44 0.12 -0.04 -0.29 0.08 -0.02 -0.17 11 1 -0.35 -0.03 -0.22 -0.28 -0.03 -0.18 -0.21 -0.02 -0.13 12 1 0.18 0.06 -0.44 -0.12 -0.03 0.29 0.08 0.02 -0.17 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 -0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 37 38 39 A A A Frequencies -- 2738.7086 2740.1474 2743.9055 Red. masses -- 1.0474 1.0490 1.0447 Frc consts -- 4.6287 4.6407 4.6343 IR Inten -- 57.8033 2.5559 25.3895 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 -0.03 0.02 2 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.03 -0.02 3 6 0.04 0.00 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 4 6 0.04 0.00 -0.01 0.04 0.00 -0.01 0.00 0.00 0.00 5 1 -0.41 0.05 -0.30 0.41 -0.05 0.29 0.00 0.00 0.00 6 1 0.00 0.00 -0.04 0.00 0.00 -0.01 -0.04 0.00 0.46 7 1 -0.05 -0.09 0.03 0.02 0.04 -0.01 0.27 0.44 -0.15 8 1 0.00 0.00 -0.04 0.00 0.00 0.01 0.04 0.00 -0.46 9 1 -0.05 0.09 0.03 -0.02 0.04 0.01 -0.27 0.44 0.15 10 1 -0.15 0.06 0.44 -0.15 0.06 0.45 0.01 0.00 -0.04 11 1 -0.41 -0.05 -0.29 -0.41 -0.05 -0.30 0.00 0.00 0.00 12 1 -0.15 -0.06 0.45 0.15 0.06 -0.44 -0.01 0.00 0.04 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.04 0.06 0.00 0.06 0.09 0.00 0.01 0.02 0.00 15 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 16 1 0.04 -0.06 0.00 -0.06 0.09 0.00 -0.01 0.02 0.00 40 41 42 A A A Frequencies -- 2745.8568 2747.8720 2759.6143 Red. masses -- 1.0665 1.0549 1.0771 Frc consts -- 4.7379 4.6931 4.8329 IR Inten -- 83.6339 25.2032 48.8766 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.01 -0.02 0.03 -0.03 0.00 0.00 0.00 2 6 0.01 0.01 0.01 -0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 4 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 5 1 -0.04 0.00 -0.03 -0.04 0.00 -0.04 -0.08 0.01 -0.05 6 1 0.01 0.00 -0.15 -0.04 0.01 0.51 0.00 0.00 -0.02 7 1 -0.06 -0.11 0.04 0.21 0.35 -0.12 -0.01 -0.02 0.01 8 1 0.01 0.00 -0.15 -0.04 -0.01 0.51 0.00 0.00 0.02 9 1 -0.06 0.11 0.04 0.21 -0.35 -0.12 0.01 -0.02 -0.01 10 1 0.00 0.00 0.00 -0.04 0.01 0.10 0.02 -0.01 -0.06 11 1 -0.04 0.00 -0.03 -0.04 0.00 -0.04 0.08 0.01 0.05 12 1 0.00 0.00 0.00 -0.04 -0.01 0.10 -0.02 -0.01 0.06 13 6 0.03 0.04 0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 14 1 -0.36 -0.57 0.03 -0.10 -0.16 0.01 0.37 0.59 -0.03 15 6 0.03 -0.04 0.00 0.01 -0.01 0.00 0.03 -0.05 0.00 16 1 -0.36 0.57 0.03 -0.10 0.16 0.01 -0.37 0.59 0.03 ------------------- - 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 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 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 -- 383.05079 397.36104 709.15021 X 1.00000 -0.00013 -0.00246 Y 0.00013 1.00000 0.00000 Z 0.00246 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22612 0.21797 0.12214 Rotational constants (GHZ): 4.71149 4.54182 2.54494 Zero-point vibrational energy 356546.7 (Joules/Mol) 85.21670 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 170.94 350.02 493.65 675.41 690.72 (Kelvin) 966.99 1099.17 1159.82 1321.45 1336.93 1355.96 1382.32 1431.76 1479.08 1541.95 1595.45 1614.74 1663.57 1681.66 1704.22 1717.00 1764.01 1824.59 1826.84 1846.88 1854.53 1860.67 1882.24 1904.70 1935.02 1948.66 2592.03 3832.64 3835.42 3853.24 3865.57 3940.39 3942.46 3947.86 3950.67 3953.57 3970.46 Zero-point correction= 0.135801 (Hartree/Particle) Thermal correction to Energy= 0.141499 Thermal correction to Enthalpy= 0.142443 Thermal correction to Gibbs Free Energy= 0.106831 Sum of electronic and zero-point Energies= 0.129616 Sum of electronic and thermal Energies= 0.135314 Sum of electronic and thermal Enthalpies= 0.136258 Sum of electronic and thermal Free Energies= 0.100646 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.792 21.907 74.953 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.182 Vibrational 87.015 15.945 9.642 Vibration 1 0.609 1.934 3.120 Vibration 2 0.659 1.774 1.779 Vibration 3 0.722 1.589 1.198 Vibration 4 0.827 1.318 0.739 Vibration 5 0.836 1.294 0.710 Q Log10(Q) Ln(Q) Total Bot 0.726817D-49 -49.138575 -113.145750 Total V=0 0.211653D+14 13.325625 30.683385 Vib (Bot) 0.211442D-61 -61.674809 -142.011495 Vib (Bot) 1 0.172050D+01 0.235655 0.542615 Vib (Bot) 2 0.804790D+00 -0.094318 -0.217174 Vib (Bot) 3 0.540129D+00 -0.267502 -0.615947 Vib (Bot) 4 0.359488D+00 -0.444316 -1.023075 Vib (Bot) 5 0.348352D+00 -0.457982 -1.054543 Vib (V=0) 0.615731D+01 0.789391 1.817640 Vib (V=0) 1 0.229168D+01 0.360154 0.829285 Vib (V=0) 2 0.144746D+01 0.160608 0.369813 Vib (V=0) 3 0.123603D+01 0.092029 0.211904 Vib (V=0) 4 0.111582D+01 0.047593 0.109588 Vib (V=0) 5 0.110938D+01 0.045082 0.103805 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117608D+06 5.070436 11.675111 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018240 -0.000003048 -0.000038022 2 6 0.000017574 -0.000031641 0.000019707 3 6 0.000082400 -0.000026236 0.000056058 4 6 -0.000080015 0.000037638 -0.000056437 5 1 -0.000032033 0.000002246 -0.000018140 6 1 0.000004837 0.000005381 0.000006023 7 1 0.000015439 -0.000034326 -0.000030307 8 1 -0.000005203 0.000007213 0.000001277 9 1 -0.000015177 -0.000045389 -0.000010455 10 1 -0.000008065 -0.000023257 0.000064409 11 1 0.000029020 -0.000013526 0.000009503 12 1 0.000005799 0.000039591 -0.000054497 13 6 -0.000088650 -0.000009288 0.000082817 14 1 0.000007150 0.000016600 0.000008238 15 6 0.000099526 0.000062704 -0.000045772 16 1 -0.000014361 0.000015338 0.000005597 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099526 RMS 0.000039110 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000127011 RMS 0.000024926 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00116 0.00302 0.00700 0.01599 0.01692 Eigenvalues --- 0.02778 0.03063 0.03094 0.03286 0.03379 Eigenvalues --- 0.03420 0.03962 0.04497 0.05969 0.06624 Eigenvalues --- 0.06833 0.07627 0.07643 0.07833 0.09215 Eigenvalues --- 0.09508 0.10804 0.10837 0.14155 0.15161 Eigenvalues --- 0.15898 0.24482 0.24785 0.25346 0.25398 Eigenvalues --- 0.25459 0.25488 0.25959 0.27122 0.27348 Eigenvalues --- 0.27978 0.32139 0.36342 0.36539 0.38209 Eigenvalues --- 0.43760 0.71733 Angle between quadratic step and forces= 74.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00031068 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89987 0.00007 0.00000 0.00013 0.00013 2.90000 R2 2.90467 0.00007 0.00000 0.00014 0.00014 2.90481 R3 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R4 2.08751 0.00005 0.00000 0.00014 0.00014 2.08765 R5 2.90467 0.00007 0.00000 0.00013 0.00013 2.90481 R6 2.09202 0.00000 0.00000 0.00000 0.00000 2.09202 R7 2.08751 0.00005 0.00000 0.00014 0.00014 2.08765 R8 2.09376 -0.00004 0.00000 -0.00018 -0.00018 2.09358 R9 2.09826 0.00006 0.00000 0.00025 0.00025 2.09851 R10 2.83608 0.00005 0.00000 0.00009 0.00009 2.83618 R11 2.09826 0.00007 0.00000 0.00025 0.00025 2.09851 R12 2.09374 -0.00003 0.00000 -0.00015 -0.00015 2.09358 R13 2.83609 0.00005 0.00000 0.00009 0.00009 2.83618 R14 2.05696 0.00001 0.00000 0.00002 0.00002 2.05698 R15 2.52630 0.00013 0.00000 0.00019 0.00019 2.52649 R16 2.05698 0.00001 0.00000 0.00000 0.00000 2.05698 A1 1.93519 0.00001 0.00000 0.00003 0.00003 1.93521 A2 1.91302 0.00000 0.00000 0.00000 0.00000 1.91302 A3 1.92466 0.00000 0.00000 -0.00001 -0.00001 1.92465 A4 1.91197 -0.00001 0.00000 -0.00014 -0.00014 1.91183 A5 1.92137 0.00000 0.00000 0.00010 0.00010 1.92148 A6 1.85598 0.00000 0.00000 0.00002 0.00002 1.85599 A7 1.93524 0.00001 0.00000 -0.00003 -0.00003 1.93521 A8 1.91301 0.00000 0.00000 0.00001 0.00001 1.91302 A9 1.92465 0.00000 0.00000 0.00000 0.00000 1.92465 A10 1.91197 -0.00001 0.00000 -0.00014 -0.00014 1.91183 A11 1.92135 0.00000 0.00000 0.00012 0.00012 1.92148 A12 1.85597 0.00000 0.00000 0.00003 0.00003 1.85599 A13 1.91455 0.00000 0.00000 0.00005 0.00005 1.91460 A14 1.91670 0.00001 0.00000 0.00014 0.00014 1.91684 A15 1.96382 0.00000 0.00000 -0.00008 -0.00008 1.96373 A16 1.84910 -0.00001 0.00000 -0.00010 -0.00010 1.84901 A17 1.92042 0.00000 0.00000 0.00011 0.00011 1.92053 A18 1.89565 -0.00001 0.00000 -0.00012 -0.00012 1.89553 A19 1.91671 0.00001 0.00000 0.00013 0.00013 1.91684 A20 1.91460 0.00000 0.00000 0.00000 0.00000 1.91460 A21 1.96370 0.00000 0.00000 0.00004 0.00004 1.96373 A22 1.84912 -0.00001 0.00000 -0.00011 -0.00011 1.84901 A23 1.89565 -0.00001 0.00000 -0.00012 -0.00012 1.89553 A24 1.92047 0.00001 0.00000 0.00006 0.00006 1.92053 A25 2.00570 0.00002 0.00000 0.00013 0.00013 2.00583 A26 2.15379 0.00000 0.00000 0.00006 0.00006 2.15385 A27 2.12358 -0.00001 0.00000 -0.00018 -0.00018 2.12340 A28 2.15386 -0.00001 0.00000 -0.00001 -0.00001 2.15385 A29 2.00563 0.00002 0.00000 0.00020 0.00020 2.00583 A30 2.12359 -0.00002 0.00000 -0.00019 -0.00019 2.12340 D1 -1.03516 0.00000 0.00000 -0.00011 -0.00011 -1.03526 D2 1.07788 0.00000 0.00000 -0.00029 -0.00029 1.07759 D3 3.11538 0.00000 0.00000 -0.00025 -0.00025 3.11513 D4 1.07785 0.00000 0.00000 -0.00026 -0.00026 1.07759 D5 -3.09231 0.00000 0.00000 -0.00044 -0.00044 -3.09275 D6 -1.05480 -0.00001 0.00000 -0.00040 -0.00040 -1.05520 D7 3.11538 0.00000 0.00000 -0.00025 -0.00025 3.11513 D8 -1.05477 -0.00001 0.00000 -0.00043 -0.00043 -1.05520 D9 0.98273 -0.00001 0.00000 -0.00039 -0.00039 0.98235 D10 -1.34157 0.00000 0.00000 -0.00041 -0.00041 -1.34198 D11 2.91607 0.00000 0.00000 -0.00034 -0.00034 2.91573 D12 0.77212 -0.00001 0.00000 -0.00044 -0.00044 0.77168 D13 2.82799 0.00000 0.00000 -0.00034 -0.00034 2.82766 D14 0.80245 0.00000 0.00000 -0.00027 -0.00027 0.80218 D15 -1.34150 -0.00001 0.00000 -0.00037 -0.00037 -1.34187 D16 0.79299 0.00000 0.00000 -0.00034 -0.00034 0.79266 D17 -1.23255 0.00000 0.00000 -0.00027 -0.00027 -1.23282 D18 2.90668 0.00000 0.00000 -0.00037 -0.00037 2.90631 D19 2.91534 0.00000 0.00000 0.00039 0.00039 2.91573 D20 -1.34237 0.00000 0.00000 0.00039 0.00039 -1.34198 D21 0.77140 0.00000 0.00000 0.00028 0.00028 0.77168 D22 0.80169 0.00000 0.00000 0.00049 0.00049 0.80218 D23 2.82717 0.00000 0.00000 0.00049 0.00049 2.82766 D24 -1.34224 -0.00001 0.00000 0.00037 0.00037 -1.34187 D25 -1.23328 0.00000 0.00000 0.00046 0.00046 -1.23282 D26 0.79220 0.00000 0.00000 0.00046 0.00046 0.79266 D27 2.90597 0.00000 0.00000 0.00034 0.00034 2.90631 D28 -0.27803 0.00000 0.00000 0.00010 0.00010 -0.27793 D29 2.87974 0.00000 0.00000 -0.00004 -0.00004 2.87970 D30 -2.41866 0.00000 0.00000 0.00001 0.00001 -2.41865 D31 0.73911 0.00000 0.00000 -0.00013 -0.00013 0.73898 D32 1.84774 0.00001 0.00000 0.00014 0.00014 1.84788 D33 -1.27768 0.00001 0.00000 -0.00001 -0.00001 -1.27768 D34 2.87915 0.00000 0.00000 0.00055 0.00055 2.87970 D35 -0.27878 0.00001 0.00000 0.00085 0.00085 -0.27793 D36 -1.27834 0.00001 0.00000 0.00066 0.00066 -1.27768 D37 1.84692 0.00001 0.00000 0.00096 0.00096 1.84788 D38 0.73849 0.00000 0.00000 0.00049 0.00049 0.73898 D39 -2.41943 0.00000 0.00000 0.00078 0.00078 -2.41865 D40 0.02640 0.00000 0.00000 -0.00070 -0.00070 0.02570 D41 -3.13243 0.00000 0.00000 -0.00054 -0.00054 -3.13297 D42 -3.13260 0.00000 0.00000 -0.00038 -0.00038 -3.13297 D43 -0.00824 0.00000 0.00000 -0.00022 -0.00022 -0.00846 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001277 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-9.432378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5345 -DE/DX = 0.0001 ! ! R2 R(1,4) 1.5371 -DE/DX = 0.0001 ! ! R3 R(1,8) 1.1071 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1047 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5371 -DE/DX = 0.0001 ! ! R6 R(2,6) 1.107 -DE/DX = 0.0 ! ! R7 R(2,7) 1.1047 -DE/DX = 0.0 ! ! R8 R(3,5) 1.108 -DE/DX = 0.0 ! ! R9 R(3,12) 1.1104 -DE/DX = 0.0001 ! ! R10 R(3,15) 1.5008 -DE/DX = 0.0001 ! ! R11 R(4,10) 1.1104 -DE/DX = 0.0001 ! ! R12 R(4,11) 1.108 -DE/DX = 0.0 ! ! R13 R(4,13) 1.5008 -DE/DX = 0.0001 ! ! R14 R(13,14) 1.0885 -DE/DX = 0.0 ! ! R15 R(13,15) 1.3369 -DE/DX = 0.0001 ! ! R16 R(15,16) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.878 -DE/DX = 0.0 ! ! A2 A(2,1,8) 109.6079 -DE/DX = 0.0 ! ! A3 A(2,1,9) 110.2748 -DE/DX = 0.0 ! ! A4 A(4,1,8) 109.5478 -DE/DX = 0.0 ! ! A5 A(4,1,9) 110.0866 -DE/DX = 0.0 ! ! A6 A(8,1,9) 106.3397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.881 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.6074 -DE/DX = 0.0 ! ! A9 A(1,2,7) 110.2741 -DE/DX = 0.0 ! ! A10 A(3,2,6) 109.5478 -DE/DX = 0.0 ! ! A11 A(3,2,7) 110.0853 -DE/DX = 0.0 ! ! A12 A(6,2,7) 106.339 -DE/DX = 0.0 ! ! A13 A(2,3,5) 109.6954 -DE/DX = 0.0 ! ! A14 A(2,3,12) 109.8189 -DE/DX = 0.0 ! ! A15 A(2,3,15) 112.5184 -DE/DX = 0.0 ! ! A16 A(5,3,12) 105.9459 -DE/DX = 0.0 ! ! A17 A(5,3,15) 110.0322 -DE/DX = 0.0 ! ! A18 A(12,3,15) 108.6129 -DE/DX = 0.0 ! ! A19 A(1,4,10) 109.8195 -DE/DX = 0.0 ! ! A20 A(1,4,11) 109.6987 -DE/DX = 0.0 ! ! A21 A(1,4,13) 112.5115 -DE/DX = 0.0 ! ! A22 A(10,4,11) 105.9469 -DE/DX = 0.0 ! ! A23 A(10,4,13) 108.6125 -DE/DX = 0.0 ! ! A24 A(11,4,13) 110.035 -DE/DX = 0.0 ! ! A25 A(4,13,14) 114.9181 -DE/DX = 0.0 ! ! A26 A(4,13,15) 123.403 -DE/DX = 0.0 ! ! A27 A(14,13,15) 121.6721 -DE/DX = 0.0 ! ! A28 A(3,15,13) 123.407 -DE/DX = 0.0 ! ! A29 A(3,15,16) 114.9139 -DE/DX = 0.0 ! ! A30 A(13,15,16) 121.6725 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) -59.3101 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) 61.7577 -DE/DX = 0.0 ! ! D3 D(4,1,2,7) 178.4982 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 61.7561 -DE/DX = 0.0 ! ! D5 D(8,1,2,6) -177.1761 -DE/DX = 0.0 ! ! D6 D(8,1,2,7) -60.4357 -DE/DX = 0.0 ! ! D7 D(9,1,2,3) 178.4981 -DE/DX = 0.0 ! ! D8 D(9,1,2,6) -60.4341 -DE/DX = 0.0 ! ! D9 D(9,1,2,7) 56.3063 -DE/DX = 0.0 ! ! D10 D(2,1,4,10) -76.8663 -DE/DX = 0.0 ! ! D11 D(2,1,4,11) 167.0787 -DE/DX = 0.0 ! ! D12 D(2,1,4,13) 44.2392 -DE/DX = 0.0 ! ! D13 D(8,1,4,10) 162.0321 -DE/DX = 0.0 ! ! D14 D(8,1,4,11) 45.9771 -DE/DX = 0.0 ! ! D15 D(8,1,4,13) -76.8624 -DE/DX = 0.0 ! ! D16 D(9,1,4,10) 45.4351 -DE/DX = 0.0 ! ! D17 D(9,1,4,11) -70.6198 -DE/DX = 0.0 ! ! D18 D(9,1,4,13) 166.5407 -DE/DX = 0.0 ! ! D19 D(1,2,3,5) 167.0364 -DE/DX = 0.0 ! ! D20 D(1,2,3,12) -76.912 -DE/DX = 0.0 ! ! D21 D(1,2,3,15) 44.1982 -DE/DX = 0.0 ! ! D22 D(6,2,3,5) 45.9335 -DE/DX = 0.0 ! ! D23 D(6,2,3,12) 161.985 -DE/DX = 0.0 ! ! D24 D(6,2,3,15) -76.9048 -DE/DX = 0.0 ! ! D25 D(7,2,3,5) -70.6619 -DE/DX = 0.0 ! ! D26 D(7,2,3,12) 45.3896 -DE/DX = 0.0 ! ! D27 D(7,2,3,15) 166.4999 -DE/DX = 0.0 ! ! D28 D(2,3,15,13) -15.9299 -DE/DX = 0.0 ! ! D29 D(2,3,15,16) 164.997 -DE/DX = 0.0 ! ! D30 D(5,3,15,13) -138.579 -DE/DX = 0.0 ! ! D31 D(5,3,15,16) 42.348 -DE/DX = 0.0 ! ! D32 D(12,3,15,13) 105.8675 -DE/DX = 0.0 ! ! D33 D(12,3,15,16) -73.2055 -DE/DX = 0.0 ! ! D34 D(1,4,13,14) 164.963 -DE/DX = 0.0 ! ! D35 D(1,4,13,15) -15.9727 -DE/DX = 0.0 ! ! D36 D(10,4,13,14) -73.2435 -DE/DX = 0.0 ! ! D37 D(10,4,13,15) 105.8207 -DE/DX = 0.0 ! ! D38 D(11,4,13,14) 42.3126 -DE/DX = 0.0 ! ! D39 D(11,4,13,15) -138.6232 -DE/DX = 0.0 ! ! D40 D(4,13,15,3) 1.5127 -DE/DX = 0.0 ! ! D41 D(4,13,15,16) -179.4751 -DE/DX = 0.0 ! ! D42 D(14,13,15,3) -179.4845 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 16:00:26 2017.