Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1792. 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 16-Oct-2017 ****************************************** %chk=H:\Computational lab\Y3 Transition States\cyclohexene_pdt_opt_PM6.chk Default route: MaxDisk=10GB --------------------------------------------------- # opt pm6 geom=connectivity integral=grid=ultrafine --------------------------------------------------- 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=1,25=1,41=3900000,71=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.08813 1.40862 0.32674 H -0.09988 2.47462 0.03167 H -0.17498 1.39572 1.43451 C -1.25764 0.6708 -0.25686 H -2.06681 1.2695 -0.65961 C -1.25963 -0.66704 -0.2569 C -0.09232 -1.40837 0.32664 H -0.10726 -2.47433 0.03154 H -2.0706 -1.2633 -0.65968 H -0.17907 -1.39524 1.43442 C 1.24888 0.7686 -0.09233 H 1.50642 1.12446 -1.10917 H 2.05061 1.14027 0.57217 C 1.24656 -0.77231 -0.0925 H 2.04726 -1.14654 0.5718 H 1.50287 -1.12874 -1.10945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1062 estimate D2E/DX2 ! ! R2 R(1,3) 1.1112 estimate D2E/DX2 ! ! R3 R(1,4) 1.5009 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.0842 estimate D2E/DX2 ! ! R6 R(4,6) 1.3378 estimate D2E/DX2 ! ! R7 R(6,7) 1.5009 estimate D2E/DX2 ! ! R8 R(6,9) 1.0842 estimate D2E/DX2 ! ! R9 R(7,8) 1.1061 estimate D2E/DX2 ! ! R10 R(7,10) 1.1112 estimate D2E/DX2 ! ! R11 R(7,14) 1.5404 estimate D2E/DX2 ! ! R12 R(11,12) 1.1077 estimate D2E/DX2 ! ! R13 R(11,13) 1.1057 estimate D2E/DX2 ! ! R14 R(11,14) 1.5409 estimate D2E/DX2 ! ! R15 R(14,15) 1.1057 estimate D2E/DX2 ! ! R16 R(14,16) 1.1077 estimate D2E/DX2 ! ! A1 A(2,1,3) 106.0378 estimate D2E/DX2 ! ! A2 A(2,1,4) 111.2074 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.6979 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.724 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.5249 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4866 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0358 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.522 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4422 estimate D2E/DX2 ! ! A10 A(4,6,7) 119.5216 estimate D2E/DX2 ! ! A11 A(4,6,9) 123.4423 estimate D2E/DX2 ! ! A12 A(7,6,9) 117.0361 estimate D2E/DX2 ! ! A13 A(6,7,8) 111.2077 estimate D2E/DX2 ! ! A14 A(6,7,10) 108.7247 estimate D2E/DX2 ! ! A15 A(6,7,14) 111.4848 estimate D2E/DX2 ! ! A16 A(8,7,10) 106.0379 estimate D2E/DX2 ! ! A17 A(8,7,14) 109.6983 estimate D2E/DX2 ! ! A18 A(10,7,14) 109.5253 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5462 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0384 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4697 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9692 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7553 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7132 estimate D2E/DX2 ! ! A25 A(7,14,11) 114.4689 estimate D2E/DX2 ! ! A26 A(7,14,15) 109.039 estimate D2E/DX2 ! ! A27 A(7,14,16) 108.546 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7132 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7554 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9694 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -14.5877 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 165.5094 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 101.7986 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -78.1043 estimate D2E/DX2 ! ! D5 D(11,1,4,5) -137.3592 estimate D2E/DX2 ! ! D6 D(11,1,4,6) 42.7379 estimate D2E/DX2 ! ! D7 D(2,1,11,12) -42.3913 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 72.6172 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -164.0787 estimate D2E/DX2 ! ! D10 D(3,1,11,12) -158.3868 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -43.3783 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 79.9258 estimate D2E/DX2 ! ! D13 D(4,1,11,12) 81.2405 estimate D2E/DX2 ! ! D14 D(4,1,11,13) -163.751 estimate D2E/DX2 ! ! D15 D(4,1,11,14) -40.4469 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -0.0012 estimate D2E/DX2 ! ! D17 D(1,4,6,9) 179.8963 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -179.8975 estimate D2E/DX2 ! ! D19 D(5,4,6,9) -0.0001 estimate D2E/DX2 ! ! D20 D(4,6,7,8) -165.511 estimate D2E/DX2 ! ! D21 D(4,6,7,10) 78.1019 estimate D2E/DX2 ! ! D22 D(4,6,7,14) -42.74 estimate D2E/DX2 ! ! D23 D(9,6,7,8) 14.5851 estimate D2E/DX2 ! ! D24 D(9,6,7,10) -101.802 estimate D2E/DX2 ! ! D25 D(9,6,7,14) 137.3561 estimate D2E/DX2 ! ! D26 D(6,7,14,11) 40.4589 estimate D2E/DX2 ! ! D27 D(6,7,14,15) 163.7631 estimate D2E/DX2 ! ! D28 D(6,7,14,16) -81.2279 estimate D2E/DX2 ! ! D29 D(8,7,14,11) 164.0902 estimate D2E/DX2 ! ! D30 D(8,7,14,15) -72.6056 estimate D2E/DX2 ! ! D31 D(8,7,14,16) 42.4033 estimate D2E/DX2 ! ! D32 D(10,7,14,11) -79.9137 estimate D2E/DX2 ! ! D33 D(10,7,14,15) 43.3904 estimate D2E/DX2 ! ! D34 D(10,7,14,16) 158.3994 estimate D2E/DX2 ! ! D35 D(1,11,14,7) -0.0083 estimate D2E/DX2 ! ! D36 D(1,11,14,15) -122.949 estimate D2E/DX2 ! ! D37 D(1,11,14,16) 121.5638 estimate D2E/DX2 ! ! D38 D(12,11,14,7) -121.5811 estimate D2E/DX2 ! ! D39 D(12,11,14,15) 115.4782 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.009 estimate D2E/DX2 ! ! D41 D(13,11,14,7) 122.9321 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.0086 estimate D2E/DX2 ! ! D43 D(13,11,14,16) -115.4958 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 -0.088129 1.408619 0.326740 2 1 0 -0.099878 2.474624 0.031674 3 1 0 -0.174979 1.395721 1.434512 4 6 0 -1.257636 0.670800 -0.256857 5 1 0 -2.066813 1.269500 -0.659612 6 6 0 -1.259634 -0.667037 -0.256895 7 6 0 -0.092319 -1.408369 0.326639 8 1 0 -0.107261 -2.474325 0.031543 9 1 0 -2.070595 -1.263297 -0.659682 10 1 0 -0.179074 -1.395242 1.434416 11 6 0 1.248878 0.768595 -0.092333 12 1 0 1.506422 1.124458 -1.109169 13 1 0 2.050612 1.140268 0.572165 14 6 0 1.246556 -0.772309 -0.092495 15 1 0 2.047265 -1.146537 0.571803 16 1 0 1.502867 -1.128735 -1.109446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.106150 0.000000 3 H 1.111246 1.771335 0.000000 4 C 1.500903 2.162738 2.135038 0.000000 5 H 2.215273 2.408118 2.824947 1.084168 0.000000 6 C 2.453854 3.361300 2.879636 1.337838 2.136327 7 C 2.816991 3.894187 3.016146 2.453849 3.470202 8 H 3.894196 4.948955 4.117058 3.361302 4.281795 9 H 3.470207 4.281793 3.879354 2.136329 2.532800 10 H 3.016099 4.117016 2.790966 2.879623 3.879351 11 C 1.540403 2.178315 2.179888 2.513811 3.400958 12 H 2.164527 2.388445 3.061210 2.927842 3.604323 13 H 2.169437 2.587903 2.400449 3.442700 4.299670 14 C 2.591059 3.517226 3.008798 2.894919 3.933067 15 H 3.338980 4.244381 3.485070 3.861575 4.927398 16 H 3.321455 4.105501 3.957242 3.403764 4.323945 6 7 8 9 10 6 C 0.000000 7 C 1.500903 0.000000 8 H 2.162741 1.106150 0.000000 9 H 1.084168 2.215277 2.408124 0.000000 10 H 2.135047 1.111246 1.771336 2.824979 0.000000 11 C 2.894953 2.591046 3.517242 3.933112 3.008687 12 H 3.403952 3.321555 4.105659 4.324172 3.957222 13 H 3.861531 3.338860 4.244287 4.927364 3.484794 14 C 2.513782 1.540400 2.178317 3.400921 2.179891 15 H 3.442708 2.169443 2.587834 4.299646 2.400529 16 H 2.927699 2.164522 2.388510 3.604168 3.061239 11 12 13 14 15 11 C 0.000000 12 H 1.107665 0.000000 13 H 1.105656 1.767279 0.000000 14 C 1.540906 2.167690 2.178584 0.000000 15 H 2.178584 2.876734 2.286807 1.105655 0.000000 16 H 2.167692 2.253196 2.876841 1.107666 1.767282 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 1.408487 0.094359 0.328019 2 1 0 2.474453 0.127889 0.034488 3 1 0 1.395513 0.105719 1.439131 4 6 0 0.668703 1.299597 -0.174805 5 1 0 1.266042 2.135256 -0.521618 6 6 0 -0.669135 1.299385 -0.174775 7 6 0 -1.408504 0.093897 0.328059 8 1 0 -2.474501 0.127095 0.034606 9 1 0 -1.266757 2.134854 -0.521561 10 1 0 -1.395453 0.105205 1.439171 11 6 0 0.770645 -1.212138 -0.180962 12 1 0 1.126870 -1.399410 -1.212929 13 1 0 1.143681 -2.056555 0.427546 14 6 0 -0.770261 -1.212354 -0.181044 15 1 0 -1.143127 -2.056965 0.427295 16 1 0 -1.126326 -1.399564 -1.213079 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174199 4.6014097 2.5921782 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 146.5308272281 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) = -0.175967817506E-02 A.U. after 12 cycles NFock= 11 Conv=0.22D-08 -V/T= 0.9999 ********************************************************************** 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 -- -1.07509 -0.94666 -0.94485 -0.79657 -0.75800 Alpha occ. eigenvalues -- -0.62596 -0.61635 -0.59257 -0.51298 -0.49760 Alpha occ. eigenvalues -- -0.49599 -0.47182 -0.46979 -0.42044 -0.41647 Alpha occ. eigenvalues -- -0.39558 -0.34825 Alpha virt. eigenvalues -- 0.05443 0.14747 0.15687 0.17040 0.17129 Alpha virt. eigenvalues -- 0.18696 0.20205 0.21170 0.21357 0.22904 Alpha virt. eigenvalues -- 0.23257 0.23270 0.23819 0.24066 0.24069 Alpha virt. eigenvalues -- 0.24218 0.24733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859088 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156308 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865393 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156310 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254887 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871403 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865392 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859087 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871629 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877754 0.000000 0.000000 0.000000 14 C 0.000000 4.243537 0.000000 0.000000 15 H 0.000000 0.000000 0.877755 0.000000 16 H 0.000000 0.000000 0.000000 0.871627 Mulliken charges: 1 1 C -0.254887 2 H 0.128597 3 H 0.140912 4 C -0.156308 5 H 0.134607 6 C -0.156310 7 C -0.254887 8 H 0.128597 9 H 0.134608 10 H 0.140913 11 C -0.243538 12 H 0.128371 13 H 0.122246 14 C -0.243537 15 H 0.122245 16 H 0.128373 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014621 4 C -0.021700 6 C -0.021702 7 C 0.014622 11 C 0.007078 14 C 0.007081 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465308272281D+02 E-N=-2.511307481192D+02 KE=-2.116452984208D+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 -0.000016114 0.000210782 -0.000190459 2 1 0.000001494 -0.000219564 -0.000015053 3 1 0.000016043 0.000075220 -0.000233604 4 6 -0.000010638 0.000091729 0.000175628 5 1 0.000054871 -0.000036331 0.000072122 6 6 -0.000011155 -0.000091833 0.000175469 7 6 -0.000017087 -0.000211020 -0.000189608 8 1 0.000002188 0.000219496 -0.000015095 9 1 0.000055255 0.000036367 0.000072230 10 1 0.000015832 -0.000075238 -0.000234128 11 6 -0.000001684 0.000068943 0.000115924 12 1 0.000008255 -0.000016850 0.000080556 13 1 -0.000051993 -0.000013392 -0.000005035 14 6 -0.000001859 -0.000068308 0.000115365 15 1 -0.000051840 0.000013357 -0.000004927 16 1 0.000008430 0.000016645 0.000080615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234128 RMS 0.000105406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235522 RMS 0.000076812 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00282 0.00710 0.01303 0.01382 0.01879 Eigenvalues --- 0.02787 0.02930 0.03638 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05805 0.07850 0.08590 Eigenvalues --- 0.08595 0.09241 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19493 0.20587 Eigenvalues --- 0.21871 0.27068 0.27159 0.28472 0.30440 Eigenvalues --- 0.31862 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.73728624D-05 EMin= 2.82113972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00572590 RMS(Int)= 0.00001673 Iteration 2 RMS(Cart)= 0.00002136 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R2 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91067 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00008 0.00000 0.00015 0.00015 2.52830 R7 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R10 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R11 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R12 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R15 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R16 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A2 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A3 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A4 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A5 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A6 1.94581 0.00007 0.00000 0.00220 0.00219 1.94799 A7 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A8 2.08605 0.00003 0.00000 0.00217 0.00216 2.08821 A9 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A10 2.08604 0.00003 0.00000 0.00217 0.00216 2.08820 A11 2.15447 0.00000 0.00000 -0.00099 -0.00098 2.15349 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A14 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A15 1.94578 0.00007 0.00000 0.00220 0.00218 1.94796 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91428 A18 1.91158 -0.00006 0.00000 -0.00062 -0.00062 1.91095 A19 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A20 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A21 1.99787 0.00002 0.00000 0.00198 0.00197 1.99984 A22 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A25 1.99786 0.00002 0.00000 0.00198 0.00197 1.99983 A26 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A27 1.89448 0.00002 0.00000 -0.00028 -0.00028 1.89421 A28 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A29 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A30 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 D1 -0.25460 -0.00001 0.00000 -0.00576 -0.00577 -0.26037 D2 2.88868 -0.00007 0.00000 -0.00792 -0.00792 2.88076 D3 1.77672 -0.00003 0.00000 -0.00684 -0.00684 1.76988 D4 -1.36318 -0.00009 0.00000 -0.00899 -0.00899 -1.37217 D5 -2.39737 -0.00010 0.00000 -0.00650 -0.00650 -2.40387 D6 0.74592 -0.00015 0.00000 -0.00865 -0.00866 0.73726 D7 -0.73987 0.00001 0.00000 0.00814 0.00814 -0.73173 D8 1.26741 0.00000 0.00000 0.00717 0.00717 1.27458 D9 -2.86371 0.00007 0.00000 0.00773 0.00773 -2.85598 D10 -2.76437 0.00002 0.00000 0.00916 0.00916 -2.75521 D11 -0.75709 0.00001 0.00000 0.00820 0.00820 -0.74890 D12 1.39497 0.00008 0.00000 0.00876 0.00876 1.40373 D13 1.41791 0.00008 0.00000 0.00867 0.00867 1.42659 D14 -2.85799 0.00008 0.00000 0.00770 0.00771 -2.85029 D15 -0.70593 0.00015 0.00000 0.00827 0.00827 -0.69766 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 3.13978 0.00006 0.00000 0.00230 0.00230 -3.14110 D18 -3.13980 -0.00006 0.00000 -0.00230 -0.00230 3.14108 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.88871 0.00007 0.00000 0.00792 0.00792 -2.88079 D21 1.36314 0.00009 0.00000 0.00899 0.00899 1.37213 D22 -0.74595 0.00015 0.00000 0.00865 0.00866 -0.73730 D23 0.25456 0.00001 0.00000 0.00576 0.00577 0.26032 D24 -1.77678 0.00003 0.00000 0.00684 0.00684 -1.76994 D25 2.39732 0.00010 0.00000 0.00650 0.00650 2.40382 D26 0.70614 -0.00015 0.00000 -0.00826 -0.00826 0.69788 D27 2.85821 -0.00008 0.00000 -0.00770 -0.00771 2.85050 D28 -1.41769 -0.00008 0.00000 -0.00867 -0.00867 -1.42637 D29 2.86391 -0.00007 0.00000 -0.00773 -0.00773 2.85618 D30 -1.26721 0.00000 0.00000 -0.00717 -0.00717 -1.27438 D31 0.74008 -0.00001 0.00000 -0.00814 -0.00814 0.73194 D32 -1.39476 -0.00008 0.00000 -0.00875 -0.00875 -1.40351 D33 0.75731 -0.00001 0.00000 -0.00819 -0.00819 0.74911 D34 2.76459 -0.00002 0.00000 -0.00916 -0.00916 2.75543 D35 -0.00014 0.00000 0.00000 0.00000 0.00000 -0.00015 D36 -2.14587 -0.00002 0.00000 -0.00036 -0.00036 -2.14622 D37 2.12169 -0.00002 0.00000 0.00056 0.00056 2.12225 D38 -2.12199 0.00002 0.00000 -0.00056 -0.00056 -2.12255 D39 2.01547 0.00000 0.00000 -0.00092 -0.00092 2.01456 D40 -0.00016 0.00000 0.00000 0.00000 0.00000 -0.00016 D41 2.14557 0.00002 0.00000 0.00035 0.00035 2.14592 D42 -0.00015 0.00000 0.00000 0.00000 0.00000 -0.00015 D43 -2.01578 0.00000 0.00000 0.00092 0.00092 -2.01487 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021718 0.001800 NO RMS Displacement 0.005723 0.001200 NO Predicted change in Energy=-8.758443D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087919 1.411384 0.323320 2 1 0 -0.099513 2.474850 0.020435 3 1 0 -0.173869 1.407212 1.430845 4 6 0 -1.259079 0.670842 -0.252986 5 1 0 -2.069998 1.268582 -0.653305 6 6 0 -1.261077 -0.667076 -0.253023 7 6 0 -0.092117 -1.411135 0.323220 8 1 0 -0.106897 -2.474552 0.020305 9 1 0 -2.073776 -1.262370 -0.653374 10 1 0 -0.177998 -1.406735 1.430749 11 6 0 1.249183 0.768662 -0.090759 12 1 0 1.510795 1.123895 -1.106640 13 1 0 2.048894 1.140050 0.576211 14 6 0 1.246861 -0.772376 -0.090922 15 1 0 2.045549 -1.146315 0.575847 16 1 0 1.507242 -1.128185 -1.106919 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105818 0.000000 3 H 1.110863 1.770491 0.000000 4 C 1.500715 2.161896 2.134293 0.000000 5 H 2.214232 2.406620 2.821029 1.084037 0.000000 6 C 2.455294 3.360909 2.884459 1.337920 2.135731 7 C 2.822522 3.897770 3.029290 2.455288 3.470806 8 H 3.897778 4.949407 4.130641 3.360910 4.280019 9 H 3.470810 4.280017 3.883335 2.135732 2.530954 10 H 3.029242 4.130598 2.813950 2.884446 3.883331 11 C 1.540258 2.177710 2.179014 2.515405 3.403430 12 H 2.164099 2.385051 3.058953 2.933630 3.612274 13 H 2.168766 2.589639 2.396341 3.442442 4.300407 14 C 2.592690 3.517044 3.014109 2.896356 3.934887 15 H 3.340252 4.245304 3.489604 3.861294 4.927501 16 H 3.322579 4.102980 3.961643 3.408553 4.329769 6 7 8 9 10 6 C 0.000000 7 C 1.500716 0.000000 8 H 2.161900 1.105817 0.000000 9 H 1.084037 2.214236 2.406625 0.000000 10 H 2.134302 1.110863 1.770491 2.821062 0.000000 11 C 2.896391 2.592678 3.517061 3.934931 3.013997 12 H 3.408741 3.322680 4.103139 4.329996 3.961622 13 H 3.861249 3.340131 4.245210 4.927465 3.489326 14 C 2.515376 1.540256 2.177713 3.403392 2.179017 15 H 3.442452 2.168771 2.589568 4.300383 2.396422 16 H 2.933487 2.164095 2.385117 3.612118 3.058984 11 12 13 14 15 11 C 0.000000 12 H 1.107541 0.000000 13 H 1.105584 1.766861 0.000000 14 C 1.541039 2.167300 2.178462 0.000000 15 H 2.178462 2.875861 2.286367 1.105583 0.000000 16 H 2.167303 2.252083 2.875970 1.107541 1.766863 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 1.411253 0.094482 0.324061 2 1 0 2.474679 0.128127 0.022689 3 1 0 1.407006 0.105909 1.434857 4 6 0 0.668748 1.300454 -0.172390 5 1 0 1.265127 2.137393 -0.517359 6 6 0 -0.669171 1.300247 -0.172361 7 6 0 -1.411270 0.094029 0.324101 8 1 0 -2.474728 0.127351 0.022808 9 1 0 -1.265827 2.136999 -0.517301 10 1 0 -1.406944 0.105400 1.434897 11 6 0 0.770707 -1.212875 -0.178845 12 1 0 1.126309 -1.405140 -1.209975 13 1 0 1.143452 -2.054929 0.432974 14 6 0 -0.770332 -1.213085 -0.178930 15 1 0 -1.142915 -2.055333 0.432720 16 1 0 -1.125773 -1.405285 -1.210127 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128048 4.6016615 2.5870802 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 146.5042684913 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexene_pdt_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000002 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) = -0.177223921898E-02 A.U. after 9 cycles NFock= 8 Conv=0.61D-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 -0.000043953 -0.000104843 -0.000047297 2 1 0.000004712 -0.000014881 -0.000086160 3 1 -0.000035423 0.000047936 0.000007295 4 6 0.000185776 -0.000175293 -0.000031779 5 1 -0.000098510 0.000025044 0.000100810 6 6 0.000186215 0.000174706 -0.000031919 7 6 -0.000043673 0.000104921 -0.000046997 8 1 0.000004794 0.000014886 -0.000086192 9 1 -0.000098515 -0.000024709 0.000100823 10 1 -0.000035524 -0.000047801 0.000007135 11 6 -0.000045978 -0.000075484 0.000031800 12 1 0.000019757 -0.000005595 -0.000014265 13 1 0.000013111 -0.000024343 0.000039618 14 6 -0.000045784 0.000075727 0.000031657 15 1 0.000013267 0.000024201 0.000039649 16 1 0.000019728 0.000005525 -0.000014179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186215 RMS 0.000072146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200308 RMS 0.000042638 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.26D-05 DEPred=-8.76D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.41D-02 DXNew= 5.0454D-01 1.3245D-01 Trust test= 1.43D+00 RLast= 4.41D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00281 0.00308 0.01302 0.01548 0.01878 Eigenvalues --- 0.02784 0.02997 0.03624 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11783 Eigenvalues --- 0.12525 0.16000 0.16008 0.19540 0.20619 Eigenvalues --- 0.21843 0.27080 0.27261 0.28577 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34016 0.35495 Eigenvalues --- 0.36082 0.56114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.94393516D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81842 -0.81842 Iteration 1 RMS(Cart)= 0.00791023 RMS(Int)= 0.00003162 Iteration 2 RMS(Cart)= 0.00003833 RMS(Int)= 0.00001073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R2 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R7 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R10 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R11 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R12 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R15 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R16 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 A1 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.94034 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A3 1.91428 -0.00001 -0.00025 -0.00063 -0.00087 1.91340 A4 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A5 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91091 A6 1.94799 0.00005 0.00179 0.00102 0.00277 1.95077 A7 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A8 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A11 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A13 1.94035 -0.00002 -0.00048 -0.00092 -0.00140 1.93895 A14 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A15 1.94796 0.00005 0.00179 0.00102 0.00277 1.95073 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91428 -0.00001 -0.00026 -0.00063 -0.00087 1.91341 A18 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A19 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A20 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A21 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89758 -0.00002 -0.00046 -0.00022 -0.00067 1.89691 A24 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99983 -0.00002 0.00161 0.00062 0.00220 2.00203 A26 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A27 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A28 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A29 1.89758 -0.00002 -0.00045 -0.00022 -0.00067 1.89691 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -0.26037 -0.00006 -0.00472 -0.00988 -0.01460 -0.27497 D2 2.88076 -0.00002 -0.00648 -0.00399 -0.01048 2.87029 D3 1.76988 -0.00007 -0.00560 -0.01028 -0.01587 1.75401 D4 -1.37217 -0.00004 -0.00736 -0.00438 -0.01174 -1.38391 D5 -2.40387 -0.00007 -0.00532 -0.00913 -0.01445 -2.41832 D6 0.73726 -0.00004 -0.00708 -0.00323 -0.01032 0.72694 D7 -0.73173 0.00001 0.00666 0.00437 0.01103 -0.72070 D8 1.27458 0.00003 0.00587 0.00462 0.01049 1.28507 D9 -2.85598 0.00004 0.00633 0.00402 0.01036 -2.84562 D10 -2.75521 0.00000 0.00750 0.00426 0.01175 -2.74346 D11 -0.74890 0.00002 0.00671 0.00451 0.01121 -0.73768 D12 1.40373 0.00003 0.00717 0.00391 0.01108 1.41480 D13 1.42659 0.00002 0.00710 0.00344 0.01054 1.43713 D14 -2.85029 0.00004 0.00631 0.00369 0.01000 -2.84028 D15 -0.69766 0.00004 0.00677 0.00309 0.00987 -0.68780 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 -3.14110 -0.00004 0.00188 -0.00629 -0.00440 3.13768 D18 3.14108 0.00004 -0.00188 0.00629 0.00440 -3.13770 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.88079 0.00002 0.00648 0.00399 0.01048 -2.87032 D21 1.37213 0.00004 0.00736 0.00438 0.01174 1.38387 D22 -0.73730 0.00004 0.00708 0.00323 0.01032 -0.72698 D23 0.26032 0.00006 0.00472 0.00988 0.01460 0.27493 D24 -1.76994 0.00007 0.00560 0.01027 0.01587 -1.75408 D25 2.40382 0.00007 0.00532 0.00912 0.01445 2.41826 D26 0.69788 -0.00004 -0.00676 -0.00309 -0.00986 0.68802 D27 2.85050 -0.00004 -0.00631 -0.00368 -0.01000 2.84050 D28 -1.42637 -0.00002 -0.00710 -0.00344 -0.01053 -1.43690 D29 2.85618 -0.00004 -0.00633 -0.00402 -0.01035 2.84584 D30 -1.27438 -0.00003 -0.00587 -0.00461 -0.01049 -1.28486 D31 0.73194 -0.00001 -0.00666 -0.00437 -0.01103 0.72092 D32 -1.40351 -0.00003 -0.00716 -0.00390 -0.01107 -1.41458 D33 0.74911 -0.00002 -0.00671 -0.00450 -0.01121 0.73791 D34 2.75543 0.00000 -0.00750 -0.00425 -0.01174 2.74369 D35 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00015 D36 -2.14622 0.00000 -0.00029 0.00030 0.00000 -2.14622 D37 2.12225 0.00000 0.00046 0.00063 0.00108 2.12333 D38 -2.12255 0.00000 -0.00046 -0.00064 -0.00109 -2.12365 D39 2.01456 0.00000 -0.00075 -0.00034 -0.00108 2.01347 D40 -0.00016 0.00000 0.00000 0.00000 -0.00001 -0.00016 D41 2.14592 0.00000 0.00029 -0.00030 -0.00002 2.14591 D42 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00016 D43 -2.01487 0.00000 0.00075 0.00033 0.00107 -2.01379 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029349 0.001800 NO RMS Displacement 0.007906 0.001200 NO Predicted change in Energy=-6.958916D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087532 1.414212 0.318370 2 1 0 -0.098786 2.474489 0.004904 3 1 0 -0.173647 1.421321 1.425732 4 6 0 -1.260154 0.670690 -0.249912 5 1 0 -2.075925 1.267365 -0.642092 6 6 0 -1.262151 -0.666921 -0.249949 7 6 0 -0.091739 -1.413963 0.318272 8 1 0 -0.106168 -2.474193 0.004778 9 1 0 -2.079699 -1.261138 -0.642160 10 1 0 -0.177815 -1.420841 1.425636 11 6 0 1.250041 0.768483 -0.088798 12 1 0 1.517710 1.123001 -1.103343 13 1 0 2.046806 1.138955 0.582265 14 6 0 1.247719 -0.772200 -0.088965 15 1 0 2.043468 -1.145219 0.581892 16 1 0 1.514153 -1.127308 -1.103628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105701 0.000000 3 H 1.110727 1.770174 0.000000 4 C 1.500270 2.160416 2.133478 0.000000 5 H 2.213088 2.405167 2.813940 1.084117 0.000000 6 C 2.456385 3.359587 2.890242 1.337612 2.134822 7 C 2.828178 3.901065 3.044998 2.456380 3.471140 8 H 3.901074 4.948687 4.147130 3.359588 4.277574 9 H 3.471144 4.277571 3.886489 2.134823 2.528506 10 H 3.044948 4.147085 2.842165 2.890228 3.886486 11 C 1.540083 2.176826 2.178735 2.517261 3.408382 12 H 2.163996 2.380712 3.057107 2.940996 3.625990 13 H 2.168135 2.592405 2.391982 3.442060 4.302610 14 C 2.594073 3.516088 3.020947 2.897803 3.938577 15 H 3.340852 4.245521 3.494966 3.860484 4.928295 16 H 3.323673 4.099190 3.967599 3.414441 4.340062 6 7 8 9 10 6 C 0.000000 7 C 1.500271 0.000000 8 H 2.160420 1.105700 0.000000 9 H 1.084116 2.213091 2.405173 0.000000 10 H 2.133486 1.110726 1.770175 2.813974 0.000000 11 C 2.897838 2.594061 3.516107 3.938622 3.020831 12 H 3.414634 3.323778 4.099355 4.340295 3.967577 13 H 3.860436 3.340727 4.245424 4.928256 3.494677 14 C 2.517231 1.540081 2.176828 3.408343 2.178738 15 H 3.442070 2.168139 2.592329 4.302586 2.392064 16 H 2.940849 2.163992 2.380778 3.625829 3.057138 11 12 13 14 15 11 C 0.000000 12 H 1.107534 0.000000 13 H 1.105626 1.766769 0.000000 14 C 1.540685 2.166482 2.177522 0.000000 15 H 2.177523 2.874240 2.284176 1.105626 0.000000 16 H 2.166486 2.250312 2.874353 1.107534 1.766770 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 1.414081 0.094728 0.319003 2 1 0 2.474319 0.128479 0.007024 3 1 0 1.421115 0.107258 1.429638 4 6 0 0.668598 1.301217 -0.170333 5 1 0 1.263908 2.142171 -0.507545 6 6 0 -0.669014 1.301013 -0.170303 7 6 0 -1.414097 0.094281 0.319046 8 1 0 -2.474368 0.127717 0.007146 9 1 0 -1.264598 2.141784 -0.507486 10 1 0 -1.421050 0.106751 1.429680 11 6 0 0.770527 -1.213973 -0.175968 12 1 0 1.125423 -1.413216 -1.206007 13 1 0 1.142348 -2.052859 0.440821 14 6 0 -0.770158 -1.214178 -0.176055 15 1 0 -1.141827 -2.053259 0.440559 16 1 0 -1.124889 -1.413348 -1.206166 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100466 4.6013662 2.5814632 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 146.4775771594 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexene_pdt_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000316 0.000000 0.000001 Ang= 0.04 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) = -0.177978026815E-02 A.U. after 9 cycles NFock= 8 Conv=0.82D-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 0.000089294 -0.000154727 -0.000018009 2 1 0.000029479 0.000153312 -0.000080638 3 1 -0.000050119 0.000002706 0.000103101 4 6 0.000029195 -0.000033167 0.000037324 5 1 -0.000093265 0.000069356 -0.000041207 6 6 0.000029312 0.000033113 0.000037333 7 6 0.000089846 0.000154536 -0.000018205 8 1 0.000028994 -0.000153399 -0.000080615 9 1 -0.000093566 -0.000069149 -0.000041268 10 1 -0.000050135 -0.000002536 0.000103286 11 6 -0.000054400 0.000017473 0.000005515 12 1 -0.000003572 0.000033275 -0.000047429 13 1 0.000053588 0.000024637 0.000041385 14 6 -0.000054419 -0.000017531 0.000005612 15 1 0.000053522 -0.000024728 0.000041295 16 1 -0.000003754 -0.000033173 -0.000047480 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154727 RMS 0.000066685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169575 RMS 0.000041988 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -7.54D-06 DEPred=-6.96D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 5.0454D-01 1.9492D-01 Trust test= 1.08D+00 RLast= 6.50D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00264 0.00280 0.01299 0.01550 0.01876 Eigenvalues --- 0.02781 0.02967 0.03610 0.04612 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10029 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27301 0.28578 0.30489 Eigenvalues --- 0.32019 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34500 0.35495 Eigenvalues --- 0.37237 0.56186 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96053282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06454 -0.00600 -0.05854 Iteration 1 RMS(Cart)= 0.00132491 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000115 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R2 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R3 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R5 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R6 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R7 2.83510 0.00006 -0.00007 0.00021 0.00013 2.83523 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R10 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R11 2.91033 -0.00001 -0.00004 -0.00006 -0.00010 2.91024 R12 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R15 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R16 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A3 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A4 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A5 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A6 1.95077 0.00002 0.00031 0.00020 0.00051 1.95127 A7 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A8 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A10 2.09066 -0.00002 0.00028 0.00008 0.00036 2.09102 A11 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A12 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A13 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A14 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A15 1.95073 0.00002 0.00031 0.00020 0.00051 1.95124 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91341 -0.00004 -0.00007 -0.00047 -0.00055 1.91286 A18 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A19 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A20 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A21 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A25 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A26 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A29 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -0.27497 -0.00002 -0.00128 -0.00090 -0.00218 -0.27715 D2 2.87029 -0.00003 -0.00114 -0.00107 -0.00222 2.86807 D3 1.75401 -0.00002 -0.00142 -0.00089 -0.00232 1.75170 D4 -1.38391 -0.00003 -0.00128 -0.00106 -0.00235 -1.38626 D5 -2.41832 0.00001 -0.00131 -0.00038 -0.00169 -2.42002 D6 0.72694 0.00000 -0.00117 -0.00055 -0.00173 0.72521 D7 -0.72070 0.00001 0.00119 0.00074 0.00192 -0.71878 D8 1.28507 0.00000 0.00110 0.00062 0.00171 1.28679 D9 -2.84562 0.00000 0.00112 0.00080 0.00192 -2.84370 D10 -2.74346 0.00000 0.00129 0.00060 0.00189 -2.74157 D11 -0.73768 -0.00001 0.00120 0.00047 0.00168 -0.73601 D12 1.41480 -0.00001 0.00123 0.00066 0.00189 1.41669 D13 1.43713 0.00000 0.00119 0.00045 0.00163 1.43876 D14 -2.84028 0.00000 0.00110 0.00033 0.00142 -2.83886 D15 -0.68780 0.00000 0.00112 0.00051 0.00163 -0.68616 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 3.13768 0.00001 -0.00015 0.00019 0.00004 3.13771 D18 -3.13770 -0.00001 0.00015 -0.00019 -0.00004 -3.13774 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.87032 0.00003 0.00114 0.00107 0.00221 -2.86810 D21 1.38387 0.00003 0.00128 0.00106 0.00235 1.38622 D22 -0.72698 0.00000 0.00117 0.00055 0.00173 -0.72525 D23 0.27493 0.00002 0.00128 0.00090 0.00218 0.27710 D24 -1.75408 0.00002 0.00142 0.00089 0.00231 -1.75176 D25 2.41826 -0.00001 0.00131 0.00038 0.00169 2.41996 D26 0.68802 0.00000 -0.00112 -0.00050 -0.00162 0.68639 D27 2.84050 0.00000 -0.00110 -0.00032 -0.00142 2.83909 D28 -1.43690 0.00000 -0.00119 -0.00044 -0.00163 -1.43853 D29 2.84584 0.00000 -0.00112 -0.00079 -0.00192 2.84392 D30 -1.28486 0.00000 -0.00110 -0.00061 -0.00171 -1.28657 D31 0.72092 -0.00001 -0.00119 -0.00073 -0.00192 0.71900 D32 -1.41458 0.00001 -0.00123 -0.00065 -0.00188 -1.41646 D33 0.73791 0.00001 -0.00120 -0.00047 -0.00167 0.73624 D34 2.74369 0.00000 -0.00129 -0.00059 -0.00188 2.74181 D35 -0.00015 0.00000 0.00000 0.00000 -0.00001 -0.00016 D36 -2.14622 0.00000 -0.00002 -0.00020 -0.00022 -2.14643 D37 2.12333 -0.00001 0.00010 -0.00025 -0.00015 2.12319 D38 -2.12365 0.00001 -0.00010 0.00024 0.00013 -2.12351 D39 2.01347 0.00001 -0.00012 0.00005 -0.00008 2.01340 D40 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D41 2.14591 0.00000 0.00002 0.00019 0.00021 2.14611 D42 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00016 D43 -2.01379 -0.00001 0.00012 -0.00006 0.00007 -2.01373 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005357 0.001800 NO RMS Displacement 0.001325 0.001200 NO Predicted change in Energy=-4.273464D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087402 1.414737 0.317721 2 1 0 -0.098294 2.474639 0.002069 3 1 0 -0.173842 1.423952 1.425194 4 6 0 -1.260462 0.670711 -0.249182 5 1 0 -2.076882 1.267347 -0.640604 6 6 0 -1.262460 -0.666943 -0.249217 7 6 0 -0.091610 -1.414488 0.317624 8 1 0 -0.105677 -2.474345 0.001948 9 1 0 -2.080657 -1.261118 -0.640670 10 1 0 -0.178015 -1.423467 1.425100 11 6 0 1.250201 0.768520 -0.088386 12 1 0 1.518494 1.123039 -1.102856 13 1 0 2.046708 1.139008 0.583173 14 6 0 1.247878 -0.772238 -0.088555 15 1 0 2.043372 -1.145275 0.582791 16 1 0 1.514930 -1.127346 -1.103147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105960 0.000000 3 H 1.110879 1.770575 0.000000 4 C 1.500341 2.160536 2.133460 0.000000 5 H 2.213175 2.405285 2.813114 1.084309 0.000000 6 C 2.456739 3.359757 2.891467 1.337656 2.134934 7 C 2.829227 3.901913 3.047985 2.456734 3.471562 8 H 3.901923 4.948990 4.150541 3.359758 4.277707 9 H 3.471567 4.277705 3.887588 2.134935 2.528467 10 H 3.047934 4.150494 2.847422 2.891452 3.887584 11 C 1.540033 2.176571 2.179085 2.517708 3.409289 12 H 2.163800 2.379430 3.057055 2.942101 3.627841 13 H 2.168160 2.592803 2.391868 3.442309 4.303266 14 C 2.594396 3.516049 3.022577 2.898219 3.939377 15 H 3.341275 4.245910 3.496656 3.860739 4.928888 16 H 3.323931 4.098572 3.969078 3.415417 4.341614 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160540 1.105960 0.000000 9 H 1.084309 2.213178 2.405291 0.000000 10 H 2.133469 1.110878 1.770576 2.813149 0.000000 11 C 2.898256 2.594383 3.516069 3.939424 3.022457 12 H 3.415617 3.324040 4.098743 4.341856 3.969055 13 H 3.860689 3.341146 4.245810 4.928847 3.496357 14 C 2.517677 1.540030 2.176573 3.409249 2.179088 15 H 3.442320 2.168164 2.592724 4.303242 2.391953 16 H 2.941949 2.163796 2.379498 3.627675 3.057088 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540759 2.166590 2.177661 0.000000 15 H 2.177662 2.874396 2.284285 1.105746 0.000000 16 H 2.166594 2.250388 2.874512 1.107617 1.766907 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 1.414605 0.094699 0.318226 2 1 0 2.474469 0.128194 0.004037 3 1 0 1.423745 0.107713 1.428991 4 6 0 0.668611 1.301458 -0.169882 5 1 0 1.263875 2.142963 -0.506418 6 6 0 -0.669044 1.301247 -0.169850 7 6 0 -1.414622 0.094236 0.318269 8 1 0 -2.474521 0.127403 0.004164 9 1 0 -1.264592 2.142562 -0.506357 10 1 0 -1.423677 0.107185 1.429035 11 6 0 0.770572 -1.214178 -0.175496 12 1 0 1.125471 -1.414198 -1.205473 13 1 0 1.142413 -2.052747 0.441926 14 6 0 -0.770188 -1.214391 -0.175587 15 1 0 -1.141872 -2.053163 0.441655 16 1 0 -1.124917 -1.414336 -1.205638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088534 4.6008562 2.5802373 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 146.4656800446 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational lab\Y3 Transition States\cyclohexene_pdt_opt_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000003 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) = -0.178023358973E-02 A.U. after 9 cycles NFock= 8 Conv=0.22D-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 0.000017183 -0.000095066 -0.000000563 2 1 0.000002506 0.000051251 -0.000024201 3 1 -0.000019075 -0.000004912 0.000014293 4 6 0.000050285 -0.000060723 0.000013160 5 1 -0.000024711 0.000017040 -0.000001859 6 6 0.000050489 0.000060605 0.000013094 7 6 0.000017550 0.000095016 -0.000000602 8 1 0.000002351 -0.000051259 -0.000024157 9 1 -0.000024797 -0.000016983 -0.000001877 10 1 -0.000019061 0.000004984 0.000014370 11 6 -0.000037740 -0.000024961 0.000007969 12 1 0.000002423 0.000003567 -0.000015712 13 1 0.000008949 -0.000004312 0.000006959 14 6 -0.000037652 0.000024977 0.000008005 15 1 0.000008967 0.000004320 0.000006885 16 1 0.000002335 -0.000003543 -0.000015765 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095066 RMS 0.000030933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067649 RMS 0.000016158 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.53D-07 DEPred=-4.27D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00265 0.00280 0.01299 0.01551 0.01876 Eigenvalues --- 0.02780 0.03035 0.03608 0.04597 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08742 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27428 0.28299 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34537 0.35495 Eigenvalues --- 0.35963 0.58158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.32242452D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14553 -0.08961 -0.14297 0.08704 Iteration 1 RMS(Cart)= 0.00016670 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000110 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R2 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R10 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R12 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R15 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R16 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A3 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A4 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A5 1.91129 0.00001 0.00011 0.00008 0.00018 1.91148 A6 1.95127 0.00001 0.00004 0.00004 0.00008 1.95136 A7 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A8 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A9 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A10 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A11 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A12 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A14 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A15 1.95124 0.00001 0.00004 0.00004 0.00008 1.95132 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A17 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A18 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A19 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A20 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A21 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00242 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A24 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A26 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A27 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89689 0.00000 0.00001 0.00000 0.00000 1.89689 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -0.27715 0.00000 -0.00063 0.00014 -0.00049 -0.27764 D2 2.86807 0.00000 -0.00022 -0.00004 -0.00026 2.86781 D3 1.75170 -0.00001 -0.00063 0.00010 -0.00053 1.75117 D4 -1.38626 0.00000 -0.00022 -0.00008 -0.00030 -1.38656 D5 -2.42002 0.00000 -0.00049 0.00013 -0.00036 -2.42038 D6 0.72521 0.00001 -0.00008 -0.00005 -0.00013 0.72508 D7 -0.71878 0.00000 0.00019 0.00003 0.00021 -0.71856 D8 1.28679 0.00001 0.00021 0.00005 0.00026 1.28705 D9 -2.84370 0.00000 0.00019 0.00003 0.00021 -2.84349 D10 -2.74157 -0.00001 0.00013 -0.00005 0.00009 -2.74148 D11 -0.73601 0.00000 0.00016 -0.00003 0.00013 -0.73587 D12 1.41669 -0.00001 0.00013 -0.00005 0.00009 1.41678 D13 1.43876 0.00000 0.00007 0.00005 0.00012 1.43888 D14 -2.83886 0.00000 0.00010 0.00007 0.00016 -2.83870 D15 -0.68616 -0.00001 0.00007 0.00005 0.00012 -0.68605 D16 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00002 D17 3.13771 -0.00001 -0.00044 0.00020 -0.00024 3.13747 D18 -3.13774 0.00001 0.00044 -0.00020 0.00024 -3.13749 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 -2.86810 0.00000 0.00022 0.00004 0.00026 -2.86784 D21 1.38622 0.00000 0.00022 0.00008 0.00030 1.38651 D22 -0.72525 -0.00001 0.00008 0.00005 0.00013 -0.72512 D23 0.27710 0.00000 0.00063 -0.00014 0.00049 0.27759 D24 -1.75176 0.00001 0.00063 -0.00011 0.00052 -1.75124 D25 2.41996 0.00000 0.00049 -0.00013 0.00035 2.42031 D26 0.68639 0.00001 -0.00007 -0.00004 -0.00011 0.68629 D27 2.83909 0.00000 -0.00009 -0.00006 -0.00015 2.83894 D28 -1.43853 0.00000 -0.00007 -0.00004 -0.00011 -1.43864 D29 2.84392 0.00000 -0.00018 -0.00002 -0.00021 2.84372 D30 -1.28657 -0.00001 -0.00021 -0.00004 -0.00025 -1.28682 D31 0.71900 0.00000 -0.00019 -0.00002 -0.00021 0.71879 D32 -1.41646 0.00001 -0.00013 0.00005 -0.00008 -1.41653 D33 0.73624 0.00000 -0.00016 0.00004 -0.00012 0.73612 D34 2.74181 0.00001 -0.00013 0.00006 -0.00008 2.74173 D35 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D36 -2.14643 0.00000 0.00000 -0.00002 -0.00002 -2.14645 D37 2.12319 0.00000 -0.00001 -0.00001 -0.00002 2.12317 D38 -2.12351 0.00000 0.00001 0.00000 0.00001 -2.12351 D39 2.01340 0.00000 0.00001 -0.00001 0.00000 2.01339 D40 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D41 2.14611 0.00000 0.00000 0.00001 0.00000 2.14612 D42 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D43 -2.01373 0.00000 -0.00001 0.00000 -0.00001 -2.01374 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.675104D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.106 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.1109 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5003 -DE/DX = 0.0 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0843 -DE/DX = 0.0 ! ! R6 R(4,6) 1.3377 -DE/DX = -0.0001 ! ! R7 R(6,7) 1.5003 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,8) 1.106 -DE/DX = 0.0001 ! ! R10 R(7,10) 1.1109 -DE/DX = 0.0 ! ! R11 R(7,14) 1.54 -DE/DX = 0.0 ! ! R12 R(11,12) 1.1076 -DE/DX = 0.0 ! ! R13 R(11,13) 1.1057 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5408 -DE/DX = -0.0001 ! ! R15 R(14,15) 1.1057 -DE/DX = 0.0 ! ! R16 R(14,16) 1.1076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.0108 -DE/DX = 0.0 ! ! A2 A(2,1,4) 111.0824 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5986 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6609 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5091 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7998 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8866 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8071 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.306 -DE/DX = 0.0 ! ! A10 A(4,6,7) 119.8066 -DE/DX = 0.0 ! ! A11 A(4,6,9) 123.3061 -DE/DX = 0.0 ! ! A12 A(7,6,9) 116.8869 -DE/DX = 0.0 ! ! A13 A(6,7,8) 111.0827 -DE/DX = 0.0 ! ! A14 A(6,7,10) 108.6617 -DE/DX = 0.0 ! ! A15 A(6,7,14) 111.7978 -DE/DX = 0.0 ! ! A16 A(8,7,10) 106.011 -DE/DX = 0.0 ! ! A17 A(8,7,14) 109.5989 -DE/DX = 0.0 ! ! A18 A(10,7,14) 109.5095 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5181 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9596 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7293 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9342 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6834 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6461 -DE/DX = 0.0 ! ! A25 A(7,14,11) 114.7285 -DE/DX = 0.0 ! ! A26 A(7,14,15) 108.9602 -DE/DX = 0.0 ! ! A27 A(7,14,16) 108.5179 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.6462 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6837 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9343 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -15.8797 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 164.3284 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 100.3649 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -79.427 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) -138.6569 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) 41.5513 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) -41.1828 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 73.7275 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -162.9321 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) -157.0804 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -42.17 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 81.1703 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) 82.435 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) -162.6546 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) -39.3143 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -0.0012 -DE/DX = 0.0 ! ! D17 D(1,4,6,9) 179.7778 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -179.7791 -DE/DX = 0.0 ! ! D19 D(5,4,6,9) -0.0001 -DE/DX = 0.0 ! ! D20 D(4,6,7,8) -164.3301 -DE/DX = 0.0 ! ! D21 D(4,6,7,10) 79.4244 -DE/DX = 0.0 ! ! D22 D(4,6,7,14) -41.5537 -DE/DX = 0.0 ! ! D23 D(9,6,7,8) 15.8769 -DE/DX = 0.0 ! ! D24 D(9,6,7,10) -100.3686 -DE/DX = 0.0 ! ! D25 D(9,6,7,14) 138.6534 -DE/DX = 0.0 ! ! D26 D(6,7,14,11) 39.3275 -DE/DX = 0.0 ! ! D27 D(6,7,14,15) 162.6678 -DE/DX = 0.0 ! ! D28 D(6,7,14,16) -82.4215 -DE/DX = 0.0 ! ! D29 D(8,7,14,11) 162.9447 -DE/DX = 0.0 ! ! D30 D(8,7,14,15) -73.715 -DE/DX = 0.0 ! ! D31 D(8,7,14,16) 41.1957 -DE/DX = 0.0 ! ! D32 D(10,7,14,11) -81.1571 -DE/DX = 0.0 ! ! D33 D(10,7,14,15) 42.1832 -DE/DX = 0.0 ! ! D34 D(10,7,14,16) 157.0939 -DE/DX = 0.0 ! ! D35 D(1,11,14,7) -0.0091 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) -122.9816 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) 121.6496 -DE/DX = 0.0 ! ! D38 D(12,11,14,7) -121.6683 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 115.3591 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0096 -DE/DX = 0.0 ! ! D41 D(13,11,14,7) 122.9632 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0093 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -115.3781 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.087402 1.414737 0.317721 2 1 0 -0.098294 2.474639 0.002069 3 1 0 -0.173842 1.423952 1.425194 4 6 0 -1.260462 0.670711 -0.249182 5 1 0 -2.076882 1.267347 -0.640604 6 6 0 -1.262460 -0.666943 -0.249217 7 6 0 -0.091610 -1.414488 0.317624 8 1 0 -0.105677 -2.474345 0.001948 9 1 0 -2.080657 -1.261118 -0.640670 10 1 0 -0.178015 -1.423467 1.425100 11 6 0 1.250201 0.768520 -0.088386 12 1 0 1.518494 1.123039 -1.102856 13 1 0 2.046708 1.139008 0.583173 14 6 0 1.247878 -0.772238 -0.088555 15 1 0 2.043372 -1.145275 0.582791 16 1 0 1.514930 -1.127346 -1.103147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105960 0.000000 3 H 1.110879 1.770575 0.000000 4 C 1.500341 2.160536 2.133460 0.000000 5 H 2.213175 2.405285 2.813114 1.084309 0.000000 6 C 2.456739 3.359757 2.891467 1.337656 2.134934 7 C 2.829227 3.901913 3.047985 2.456734 3.471562 8 H 3.901923 4.948990 4.150541 3.359758 4.277707 9 H 3.471567 4.277705 3.887588 2.134935 2.528467 10 H 3.047934 4.150494 2.847422 2.891452 3.887584 11 C 1.540033 2.176571 2.179085 2.517708 3.409289 12 H 2.163800 2.379430 3.057055 2.942101 3.627841 13 H 2.168160 2.592803 2.391868 3.442309 4.303266 14 C 2.594396 3.516049 3.022577 2.898219 3.939377 15 H 3.341275 4.245910 3.496656 3.860739 4.928888 16 H 3.323931 4.098572 3.969078 3.415417 4.341614 6 7 8 9 10 6 C 0.000000 7 C 1.500341 0.000000 8 H 2.160540 1.105960 0.000000 9 H 1.084309 2.213178 2.405291 0.000000 10 H 2.133469 1.110878 1.770576 2.813149 0.000000 11 C 2.898256 2.594383 3.516069 3.939424 3.022457 12 H 3.415617 3.324040 4.098743 4.341856 3.969055 13 H 3.860689 3.341146 4.245810 4.928847 3.496357 14 C 2.517677 1.540030 2.176573 3.409249 2.179088 15 H 3.442320 2.168164 2.592724 4.303242 2.391953 16 H 2.941949 2.163796 2.379498 3.627675 3.057088 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766906 0.000000 14 C 1.540759 2.166590 2.177661 0.000000 15 H 2.177662 2.874396 2.284285 1.105746 0.000000 16 H 2.166594 2.250388 2.874512 1.107617 1.766907 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 1.414605 0.094699 0.318226 2 1 0 2.474469 0.128194 0.004037 3 1 0 1.423745 0.107713 1.428991 4 6 0 0.668611 1.301458 -0.169882 5 1 0 1.263875 2.142963 -0.506418 6 6 0 -0.669044 1.301247 -0.169850 7 6 0 -1.414622 0.094236 0.318269 8 1 0 -2.474521 0.127403 0.004164 9 1 0 -1.264592 2.142562 -0.506357 10 1 0 -1.423677 0.107185 1.429035 11 6 0 0.770572 -1.214178 -0.175496 12 1 0 1.125471 -1.414198 -1.205473 13 1 0 1.142413 -2.052747 0.441926 14 6 0 -0.770188 -1.214391 -0.175587 15 1 0 -1.141872 -2.053163 0.441655 16 1 0 -1.124917 -1.414336 -1.205638 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088534 4.6008562 2.5802373 ********************************************************************** 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 -- -1.07440 -0.94762 -0.94531 -0.79665 -0.75871 Alpha occ. eigenvalues -- -0.62490 -0.61612 -0.59262 -0.51332 -0.49902 Alpha occ. eigenvalues -- -0.49565 -0.47169 -0.46972 -0.42003 -0.41657 Alpha occ. eigenvalues -- -0.39562 -0.34798 Alpha virt. eigenvalues -- 0.05455 0.14760 0.15683 0.17053 0.17148 Alpha virt. eigenvalues -- 0.18696 0.20182 0.21161 0.21383 0.22908 Alpha virt. eigenvalues -- 0.23240 0.23274 0.23833 0.24066 0.24077 Alpha virt. eigenvalues -- 0.24222 0.24734 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.859153 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156157 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865573 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156159 7 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.254794 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.871310 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865572 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.859152 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871826 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 C 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 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877796 0.000000 0.000000 0.000000 14 C 0.000000 4.243391 0.000000 0.000000 15 H 0.000000 0.000000 0.877797 0.000000 16 H 0.000000 0.000000 0.000000 0.871824 Mulliken charges: 1 1 C -0.254794 2 H 0.128690 3 H 0.140847 4 C -0.156157 5 H 0.134427 6 C -0.156159 7 C -0.254794 8 H 0.128690 9 H 0.134428 10 H 0.140848 11 C -0.243392 12 H 0.128174 13 H 0.122204 14 C -0.243391 15 H 0.122203 16 H 0.128176 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014743 4 C -0.021729 6 C -0.021731 7 C 0.014744 11 C 0.006985 14 C 0.006988 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656800446D+02 E-N=-2.509985931695D+02 KE=-2.116451050869D+01 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RPM6|ZDO|C6H10|ST4215|16-Oct-2017| 0||# opt pm6 geom=connectivity integral=grid=ultrafine||Title Card Req uired||0,1|C,-0.0874022503,1.414736608,0.3177211485|H,-0.0982940148,2. 4746391492,0.0020690998|H,-0.1738416225,1.4239516893,1.4251940568|C,-1 .2604623365,0.6707113745,-0.2491816191|H,-2.0768821883,1.2673465401,-0 .6406042695|C,-1.2624601528,-0.6669426802,-0.2492173144|C,-0.091609808 6,-1.4144876838,0.317623894|H,-0.1056769061,-2.4743451267,0.0019479011 |H,-2.0806568147,-1.2611179525,-0.6406698986|H,-0.1780151743,-1.423467 ,1.4251001459|C,1.2502007732,0.7685201887,-0.0883856679|H,1.5184943619 ,1.1230392986,-1.1028556571|H,2.0467078875,1.1390077072,0.5831726801|C ,1.2478777745,-0.7722375468,-0.0885554497|H,2.043372117,-1.1452747175, 0.5827911726|H,1.5149303548,-1.127345848,-1.1031472225||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.213e-009|RMSF=3.093e-005|Dip ole=0.1779326,-0.0002563,0.0979103|PG=C01 [X(C6H10)]||@ IT IS THE BEHAVIOR AND DISTRIBUTION OF THE ELECTRONS AROUND THE NUCLEUS THAT GIVES THE FUNDAMENTAL CHARACTER OF AN ATOM: IT MUST BE THE SAME FOR MOLECULES. -- C. A. COULSON, 1951 Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 16 17:19:07 2017.