Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9916. 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 20-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactiv ity\Exercise 1\Cyclohexene_OptFreq_PM6.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt freq 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 -0.09133 -1.4084 0.32673 H -0.17803 -1.39522 1.43451 H -0.10556 -2.4744 0.03174 C -1.25918 -0.66792 -0.25683 H -2.06973 -1.26477 -0.65957 C -1.2581 0.66992 -0.25687 H -2.06769 1.26804 -0.65965 C -0.0891 1.40857 0.32669 H -0.17593 1.39566 1.43446 H -0.10158 2.47455 0.03158 C 1.24707 -0.77145 -0.09256 H 1.50348 -1.12768 -1.10956 H 2.04811 -1.14517 0.57162 C 1.24836 0.76945 -0.09236 H 2.04982 1.14165 0.57218 H 1.5057 1.12552 -1.10917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1112 estimate D2E/DX2 ! ! R2 R(1,3) 1.1061 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) 1.0842 estimate D2E/DX2 ! ! R8 R(6,8) 1.5009 estimate D2E/DX2 ! ! R9 R(8,9) 1.1112 estimate D2E/DX2 ! ! R10 R(8,10) 1.1062 estimate D2E/DX2 ! ! R11 R(8,14) 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) 106.0381 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.7253 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.5256 estimate D2E/DX2 ! ! A4 A(3,1,4) 111.2081 estimate D2E/DX2 ! ! A5 A(3,1,11) 109.6986 estimate D2E/DX2 ! ! A6 A(4,1,11) 111.4833 estimate D2E/DX2 ! ! A7 A(1,4,5) 117.0364 estimate D2E/DX2 ! ! A8 A(1,4,6) 119.5208 estimate D2E/DX2 ! ! A9 A(5,4,6) 123.4427 estimate D2E/DX2 ! ! A10 A(4,6,7) 123.4423 estimate D2E/DX2 ! ! A11 A(4,6,8) 119.5219 estimate D2E/DX2 ! ! A12 A(7,6,8) 117.0358 estimate D2E/DX2 ! ! A13 A(6,8,9) 108.7238 estimate D2E/DX2 ! ! A14 A(6,8,10) 111.2075 estimate D2E/DX2 ! ! A15 A(6,8,14) 111.4872 estimate D2E/DX2 ! ! A16 A(9,8,10) 106.0376 estimate D2E/DX2 ! ! A17 A(9,8,14) 109.5247 estimate D2E/DX2 ! ! A18 A(10,8,14) 109.6979 estimate D2E/DX2 ! ! A19 A(1,11,12) 108.5459 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.0393 estimate D2E/DX2 ! ! A21 A(1,11,14) 114.4681 estimate D2E/DX2 ! ! A22 A(12,11,13) 105.9695 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.7557 estimate D2E/DX2 ! ! A24 A(13,11,14) 109.7134 estimate D2E/DX2 ! ! A25 A(8,14,11) 114.4697 estimate D2E/DX2 ! ! A26 A(8,14,15) 109.0382 estimate D2E/DX2 ! ! A27 A(8,14,16) 108.5463 estimate D2E/DX2 ! ! A28 A(11,14,15) 109.7133 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.7552 estimate D2E/DX2 ! ! A30 A(15,14,16) 105.9692 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -101.806 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 78.0986 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.5817 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -165.5136 estimate D2E/DX2 ! ! D5 D(11,1,4,5) 137.3522 estimate D2E/DX2 ! ! D6 D(11,1,4,6) -42.7431 estimate D2E/DX2 ! ! D7 D(2,1,11,12) 158.4081 estimate D2E/DX2 ! ! D8 D(2,1,11,13) 43.3989 estimate D2E/DX2 ! ! D9 D(2,1,11,14) -79.9052 estimate D2E/DX2 ! ! D10 D(3,1,11,12) 42.4116 estimate D2E/DX2 ! ! D11 D(3,1,11,13) -72.5976 estimate D2E/DX2 ! ! D12 D(3,1,11,14) 164.0983 estimate D2E/DX2 ! ! D13 D(4,1,11,12) -81.2193 estimate D2E/DX2 ! ! D14 D(4,1,11,13) 163.7715 estimate D2E/DX2 ! ! D15 D(4,1,11,14) 40.4675 estimate D2E/DX2 ! ! D16 D(1,4,6,7) -179.8984 estimate D2E/DX2 ! ! D17 D(1,4,6,8) -0.0023 estimate D2E/DX2 ! ! D18 D(5,4,6,7) -0.0002 estimate D2E/DX2 ! ! D19 D(5,4,6,8) 179.8959 estimate D2E/DX2 ! ! D20 D(4,6,8,9) -78.1036 estimate D2E/DX2 ! ! D21 D(4,6,8,10) 165.5104 estimate D2E/DX2 ! ! D22 D(4,6,8,14) 42.7385 estimate D2E/DX2 ! ! D23 D(7,6,8,9) 101.799 estimate D2E/DX2 ! ! D24 D(7,6,8,10) -14.5869 estimate D2E/DX2 ! ! D25 D(7,6,8,14) -137.3589 estimate D2E/DX2 ! ! D26 D(6,8,14,11) -40.4419 estimate D2E/DX2 ! ! D27 D(6,8,14,15) -163.746 estimate D2E/DX2 ! ! D28 D(6,8,14,16) 81.2455 estimate D2E/DX2 ! ! D29 D(9,8,14,11) 79.9307 estimate D2E/DX2 ! ! D30 D(9,8,14,15) -43.3734 estimate D2E/DX2 ! ! D31 D(9,8,14,16) -158.382 estimate D2E/DX2 ! ! D32 D(10,8,14,11) -164.0741 estimate D2E/DX2 ! ! D33 D(10,8,14,15) 72.6217 estimate D2E/DX2 ! ! D34 D(10,8,14,16) -42.3868 estimate D2E/DX2 ! ! D35 D(1,11,14,8) -0.0175 estimate D2E/DX2 ! ! D36 D(1,11,14,15) 122.9228 estimate D2E/DX2 ! ! D37 D(1,11,14,16) -121.5904 estimate D2E/DX2 ! ! D38 D(12,11,14,8) 121.5542 estimate D2E/DX2 ! ! D39 D(12,11,14,15) -115.5055 estimate D2E/DX2 ! ! D40 D(12,11,14,16) -0.0187 estimate D2E/DX2 ! ! D41 D(13,11,14,8) -122.9582 estimate D2E/DX2 ! ! D42 D(13,11,14,15) -0.018 estimate D2E/DX2 ! ! D43 D(13,11,14,16) 115.4689 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 -0.091334 -1.408404 0.326726 2 1 0 -0.178031 -1.395223 1.434505 3 1 0 -0.105559 -2.474400 0.031738 4 6 0 -1.259180 -0.667922 -0.256828 5 1 0 -2.069731 -1.264766 -0.659572 6 6 0 -1.258100 0.669915 -0.256865 7 1 0 -2.067690 1.268040 -0.659647 8 6 0 -0.089096 1.408566 0.326689 9 1 0 -0.175933 1.395656 1.434463 10 1 0 -0.101584 2.474551 0.031580 11 6 0 1.247069 -0.771453 -0.092562 12 1 0 1.503484 -1.127684 -1.109555 13 1 0 2.048112 -1.145165 0.571623 14 6 0 1.248356 0.769452 -0.092356 15 1 0 2.049815 1.141646 0.572181 16 1 0 1.505698 1.125515 -1.109173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.111245 0.000000 3 H 1.106150 1.771336 0.000000 4 C 1.500904 2.135054 2.162747 0.000000 5 H 2.215281 2.825014 2.408131 1.084167 0.000000 6 C 2.453840 2.879597 3.361303 1.337837 2.136331 7 H 3.470197 3.879337 4.281802 2.136329 2.532807 8 C 2.816971 3.016024 3.894187 2.453852 3.470206 9 H 3.016122 2.790880 4.117028 2.879626 3.879343 10 H 3.894169 4.116940 4.948953 3.361301 4.281797 11 C 1.540400 2.179893 2.178321 2.513759 3.400885 12 H 2.164521 3.061260 2.388559 2.927599 3.604045 13 H 2.169447 2.400585 2.587787 3.442713 4.299625 14 C 2.591034 3.008605 3.517252 2.894967 3.933126 15 H 3.338791 3.484624 4.244232 3.861508 4.927341 16 H 3.321605 3.957191 4.105754 3.404036 4.324266 6 7 8 9 10 6 C 0.000000 7 H 1.084169 0.000000 8 C 1.500903 2.215274 0.000000 9 H 2.135035 2.824947 1.111247 0.000000 10 H 2.162739 2.408119 1.106151 1.771334 0.000000 11 C 2.894894 3.933032 2.591060 3.008837 3.517217 12 H 3.403643 4.323794 3.321396 3.957236 4.105427 13 H 3.861599 4.927414 3.339041 3.485203 4.244430 14 C 2.513820 3.400966 1.540404 2.179887 2.178316 15 H 3.442695 4.299677 2.169436 2.400418 2.587934 16 H 2.927897 3.604371 2.164529 3.061200 2.388424 11 12 13 14 15 11 C 0.000000 12 H 1.107666 0.000000 13 H 1.105655 1.767282 0.000000 14 C 1.540906 2.167697 2.178586 0.000000 15 H 2.178585 2.876903 2.286812 1.105656 0.000000 16 H 2.167689 2.253200 2.876678 1.107665 1.767279 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 -1.408505 0.093627 0.328097 2 1 0 -1.395377 0.104902 1.439207 3 1 0 -2.474529 0.126630 0.034717 4 6 0 -0.669387 1.299258 -0.174767 5 1 0 -1.267177 2.134605 -0.521553 6 6 0 0.668450 1.299718 -0.174828 7 1 0 1.265629 2.135480 -0.521674 8 6 0 1.408466 0.094629 0.328011 9 1 0 1.395502 0.106014 1.439125 10 1 0 2.474424 0.128354 0.034471 11 6 0 -0.770036 -1.212478 -0.181099 12 1 0 -1.126015 -1.399639 -1.213172 13 1 0 -1.142801 -2.057208 0.427135 14 6 0 0.770870 -1.212008 -0.180924 15 1 0 1.144010 -2.056321 0.427660 16 1 0 1.127186 -1.399289 -1.212858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174363 4.6014118 2.5921982 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 146.5309520223 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.175961362703E-02 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -0.94665 -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 0.859087 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871404 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156311 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156307 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.865392 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254888 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859089 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871403 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243537 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871626 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 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877755 0.000000 0.000000 0.000000 14 C 0.000000 4.243539 0.000000 0.000000 15 H 0.000000 0.000000 0.877754 0.000000 16 H 0.000000 0.000000 0.000000 0.871630 Mulliken charges: 1 1 C -0.254887 2 H 0.140913 3 H 0.128596 4 C -0.156311 5 H 0.134608 6 C -0.156307 7 H 0.134608 8 C -0.254888 9 H 0.140911 10 H 0.128597 11 C -0.243537 12 H 0.128374 13 H 0.122245 14 C -0.243539 15 H 0.122246 16 H 0.128370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014622 4 C -0.021703 6 C -0.021699 8 C 0.014621 11 C 0.007082 14 C 0.007077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309520223D+02 E-N=-2.511309926447D+02 KE=-2.116453281121D+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 -0.000016733 -0.000211813 -0.000190963 2 1 0.000015798 -0.000075289 -0.000233682 3 1 0.000002008 0.000219995 -0.000015087 4 6 -0.000010906 -0.000093530 0.000176022 5 1 0.000055031 0.000036282 0.000072197 6 6 -0.000011169 0.000093959 0.000175544 7 1 0.000055256 -0.000036602 0.000072394 8 6 -0.000016615 0.000211428 -0.000190334 9 1 0.000016005 0.000075275 -0.000233901 10 1 0.000001646 -0.000219842 -0.000015215 11 6 -0.000001798 -0.000068835 0.000116024 12 1 0.000008381 0.000016730 0.000080563 13 1 -0.000051839 0.000013367 -0.000004889 14 6 -0.000001629 0.000068959 0.000115461 15 1 -0.000051791 -0.000013317 -0.000004790 16 1 0.000008353 -0.000016768 0.000080658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233901 RMS 0.000105647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235296 RMS 0.000076920 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 0.05806 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 0.32469 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55101 RFO step: Lambda=-1.74294355D-05 EMin= 2.82114562D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573544 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00002143 RMS(Int)= 0.00000484 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000484 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09922 R2 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R3 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R4 2.91093 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.52815 0.00009 0.00000 0.00016 0.00016 2.52830 R7 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R8 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R9 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R10 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R11 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R12 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R13 2.08938 -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 -0.00004 0.00000 -0.00014 -0.00014 2.08925 R16 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 A1 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85031 A2 1.89762 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A3 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91096 A4 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A5 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A6 1.94575 0.00007 0.00000 0.00220 0.00219 1.94794 A7 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04150 A8 2.08603 0.00003 0.00000 0.00218 0.00216 2.08819 A9 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A10 2.15447 0.00000 0.00000 -0.00099 -0.00099 2.15349 A11 2.08605 0.00003 0.00000 0.00218 0.00216 2.08821 A12 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A13 1.89759 -0.00006 0.00000 -0.00040 -0.00040 1.89719 A14 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94034 A15 1.94582 0.00007 0.00000 0.00220 0.00219 1.94801 A16 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A17 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91094 A18 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A19 1.89448 0.00002 0.00000 -0.00029 -0.00028 1.89420 A20 1.90310 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A21 1.99785 0.00002 0.00000 0.00199 0.00197 1.99982 A22 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A23 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A24 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A25 1.99787 0.00002 0.00000 0.00199 0.00197 1.99984 A26 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90241 A27 1.89449 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 -1.77685 0.00003 0.00000 0.00685 0.00685 -1.77000 D2 1.36308 0.00009 0.00000 0.00901 0.00901 1.37208 D3 0.25450 0.00001 0.00000 0.00577 0.00577 0.26027 D4 -2.88876 0.00007 0.00000 0.00793 0.00793 -2.88082 D5 2.39725 0.00010 0.00000 0.00651 0.00651 2.40376 D6 -0.74601 0.00015 0.00000 0.00867 0.00867 -0.73734 D7 2.76474 -0.00002 0.00000 -0.00917 -0.00917 2.75557 D8 0.75745 -0.00001 0.00000 -0.00821 -0.00820 0.74925 D9 -1.39461 -0.00008 0.00000 -0.00877 -0.00877 -1.40337 D10 0.74022 -0.00001 0.00000 -0.00815 -0.00815 0.73207 D11 -1.26707 0.00000 0.00000 -0.00718 -0.00718 -1.27425 D12 2.86406 -0.00007 0.00000 -0.00774 -0.00774 2.85631 D13 -1.41754 -0.00008 0.00000 -0.00868 -0.00868 -1.42623 D14 2.85835 -0.00008 0.00000 -0.00771 -0.00772 2.85064 D15 0.70629 -0.00015 0.00000 -0.00828 -0.00828 0.69801 D16 -3.13982 -0.00006 0.00000 -0.00230 -0.00230 3.14106 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13978 0.00006 0.00000 0.00230 0.00230 -3.14111 D20 -1.36317 -0.00009 0.00000 -0.00901 -0.00901 -1.37217 D21 2.88870 -0.00007 0.00000 -0.00793 -0.00793 2.88077 D22 0.74593 -0.00015 0.00000 -0.00867 -0.00867 0.73726 D23 1.77673 -0.00003 0.00000 -0.00685 -0.00685 1.76988 D24 -0.25459 -0.00001 0.00000 -0.00578 -0.00578 -0.26037 D25 -2.39737 -0.00010 0.00000 -0.00651 -0.00651 -2.40388 D26 -0.70584 0.00015 0.00000 0.00828 0.00828 -0.69756 D27 -2.85791 0.00008 0.00000 0.00772 0.00772 -2.85019 D28 1.41800 0.00008 0.00000 0.00869 0.00869 1.42669 D29 1.39505 0.00008 0.00000 0.00877 0.00877 1.40383 D30 -0.75701 0.00001 0.00000 0.00821 0.00821 -0.74880 D31 -2.76429 0.00002 0.00000 0.00918 0.00918 -2.75511 D32 -2.86363 0.00007 0.00000 0.00775 0.00775 -2.85589 D33 1.26749 0.00000 0.00000 0.00718 0.00719 1.27467 D34 -0.73979 0.00001 0.00000 0.00815 0.00815 -0.73164 D35 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00031 D36 2.14541 0.00002 0.00000 0.00035 0.00035 2.14576 D37 -2.12215 0.00002 0.00000 -0.00057 -0.00057 -2.12272 D38 2.12152 -0.00002 0.00000 0.00056 0.00056 2.12208 D39 -2.01595 0.00000 0.00000 0.00092 0.00091 -2.01504 D40 -0.00033 0.00000 0.00000 0.00000 0.00000 -0.00033 D41 -2.14603 -0.00002 0.00000 -0.00036 -0.00036 -2.14639 D42 -0.00031 0.00000 0.00000 0.00000 0.00000 -0.00032 D43 2.01531 0.00000 0.00000 -0.00092 -0.00092 2.01439 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021753 0.001800 NO RMS Displacement 0.005733 0.001200 NO Predicted change in Energy=-8.787119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.091130 -1.411175 0.323301 2 1 0 -0.176945 -1.406734 1.430834 3 1 0 -0.105194 -2.474629 0.020482 4 6 0 -1.260626 -0.667962 -0.252950 5 1 0 -2.072919 -1.263840 -0.653254 6 6 0 -1.259546 0.669958 -0.252988 7 1 0 -2.070879 1.267119 -0.653330 8 6 0 -0.088888 1.411337 0.323264 9 1 0 -0.174830 1.407167 1.430790 10 1 0 -0.101219 2.474778 0.020321 11 6 0 1.247375 -0.771520 -0.090987 12 1 0 1.507864 -1.127129 -1.107026 13 1 0 2.046395 -1.144944 0.575672 14 6 0 1.248662 0.769519 -0.090779 15 1 0 2.048094 1.141426 0.576235 16 1 0 1.510081 1.124956 -1.106639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110861 0.000000 3 H 1.105817 1.770491 0.000000 4 C 1.500717 2.134309 2.161904 0.000000 5 H 2.214239 2.821092 2.406630 1.084036 0.000000 6 C 2.455284 2.884429 3.360913 1.337921 2.135735 7 H 3.470803 3.883325 4.280025 2.135733 2.530960 8 C 2.822513 3.029190 3.897778 2.455296 3.470812 9 H 3.029289 2.813902 4.130637 2.884458 3.883331 10 H 3.897760 4.130547 4.949408 3.360910 4.280020 11 C 1.540256 2.179019 2.177716 2.515357 3.403362 12 H 2.164093 3.059002 2.385160 2.933397 3.612009 13 H 2.168775 2.396472 2.589524 3.442457 4.300366 14 C 2.592669 3.013924 3.517073 2.896407 3.934949 15 H 3.340064 3.489163 4.245158 3.861225 4.927444 16 H 3.322735 3.961601 4.103233 3.408835 4.330103 6 7 8 9 10 6 C 0.000000 7 H 1.084037 0.000000 8 C 1.500716 2.214232 0.000000 9 H 2.134290 2.821023 1.110864 0.000000 10 H 2.161896 2.406618 1.105818 1.770489 0.000000 11 C 2.896334 3.934856 2.592695 3.014159 3.517036 12 H 3.408439 4.329627 3.322522 3.961645 4.102900 13 H 3.861320 4.927519 3.340317 3.489749 4.245356 14 C 2.515418 3.403443 1.540260 2.179013 2.177711 15 H 3.442438 4.300416 2.168765 2.396305 2.589674 16 H 2.933696 3.612336 2.164102 3.058940 2.385025 11 12 13 14 15 11 C 0.000000 12 H 1.107541 0.000000 13 H 1.105583 1.766863 0.000000 14 C 1.541040 2.167307 2.178464 0.000000 15 H 2.178463 2.876032 2.286371 1.105584 0.000000 16 H 2.167299 2.252086 2.875804 1.107541 1.766860 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 -1.411274 0.093782 0.324133 2 1 0 -1.406886 0.105119 1.434928 3 1 0 -2.474755 0.126928 0.022901 4 6 0 -0.669403 1.300133 -0.172348 5 1 0 -1.266211 2.136776 -0.517287 6 6 0 0.668518 1.300566 -0.172410 7 1 0 1.264748 2.137598 -0.517408 8 6 0 1.411239 0.094729 0.324047 9 1 0 1.407016 0.106184 1.434844 10 1 0 2.474653 0.128550 0.022653 11 6 0 -0.770127 -1.213198 -0.178981 12 1 0 -1.125482 -1.405349 -1.210217 13 1 0 -1.142624 -2.055556 0.432568 14 6 0 0.770913 -1.212759 -0.178804 15 1 0 1.143746 -2.054712 0.433099 16 1 0 1.126603 -1.405049 -1.209898 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128076 4.6016618 2.5870893 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 146.5043088527 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Cyclohexene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 0.000010 Ang= 0.02 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177221454382E-02 A.U. after 9 cycles NFock= 8 Conv=0.72D-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 -0.000043801 0.000105195 -0.000047497 2 1 -0.000035582 -0.000047840 0.000007344 3 1 0.000004783 0.000015011 -0.000086294 4 6 0.000186698 0.000175457 -0.000031844 5 1 -0.000098688 -0.000024746 0.000100977 6 6 0.000186134 -0.000175714 -0.000031836 7 1 -0.000098563 0.000024838 0.000101031 8 6 -0.000043978 -0.000105179 -0.000047333 9 1 -0.000035477 0.000047930 0.000007224 10 1 0.000004760 -0.000014958 -0.000086356 11 6 -0.000046054 0.000075841 0.000031861 12 1 0.000019728 0.000005579 -0.000014276 13 1 0.000013218 0.000024320 0.000039689 14 6 -0.000046105 -0.000075749 0.000031744 15 1 0.000013167 -0.000024363 0.000039748 16 1 0.000019759 -0.000005621 -0.000014181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186698 RMS 0.000072322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201189 RMS 0.000042764 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=-8.79D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.42D-02 DXNew= 5.0454D-01 1.3267D-01 Trust test= 1.43D+00 RLast= 4.42D-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 0.03625 0.04597 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08643 0.09272 0.09281 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27262 0.28576 0.30462 Eigenvalues --- 0.31566 0.32468 0.32672 0.32848 0.32878 Eigenvalues --- 0.33011 0.33050 0.33064 0.34014 0.35495 Eigenvalues --- 0.36079 0.56129 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.98136421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81805 -0.81805 Iteration 1 RMS(Cart)= 0.00792158 RMS(Int)= 0.00003171 Iteration 2 RMS(Cart)= 0.00003844 RMS(Int)= 0.00001076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09922 0.00001 -0.00059 0.00034 -0.00026 2.09897 R2 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R3 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R4 2.91066 -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 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R8 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R9 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R10 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R11 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91034 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 2.09293 A1 1.85031 0.00002 -0.00033 0.00017 -0.00017 1.85013 A2 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89677 A3 1.91096 0.00000 -0.00051 0.00047 -0.00003 1.91092 A4 1.94036 -0.00002 -0.00048 -0.00093 -0.00140 1.93896 A5 1.91429 -0.00001 -0.00025 -0.00063 -0.00088 1.91341 A6 1.94794 0.00005 0.00179 0.00102 0.00278 1.95072 A7 2.04150 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A8 2.08819 0.00001 0.00177 0.00073 0.00246 2.09066 A9 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A10 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A11 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A12 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A13 1.89719 -0.00004 -0.00033 -0.00012 -0.00044 1.89674 A14 1.94034 -0.00002 -0.00049 -0.00093 -0.00140 1.93894 A15 1.94801 0.00005 0.00179 0.00102 0.00278 1.95079 A16 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A17 1.91094 0.00000 -0.00051 0.00047 -0.00003 1.91091 A18 1.91428 -0.00001 -0.00026 -0.00063 -0.00088 1.91340 A19 1.89420 0.00003 -0.00023 0.00029 0.00007 1.89428 A20 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90175 A21 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00202 A22 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A23 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A24 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A25 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00205 A26 1.90241 0.00001 -0.00054 -0.00016 -0.00069 1.90173 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 -0.00046 -0.00023 -0.00067 1.89690 A30 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 D1 -1.77000 0.00007 0.00560 0.01029 0.01589 -1.75411 D2 1.37208 0.00004 0.00737 0.00439 0.01176 1.38384 D3 0.26027 0.00006 0.00472 0.00989 0.01462 0.27490 D4 -2.88082 0.00002 0.00649 0.00399 0.01049 -2.87034 D5 2.40376 0.00007 0.00533 0.00914 0.01447 2.41823 D6 -0.73734 0.00004 0.00709 0.00323 0.01034 -0.72700 D7 2.75557 0.00000 -0.00750 -0.00426 -0.01175 2.74382 D8 0.74925 -0.00002 -0.00671 -0.00450 -0.01122 0.73803 D9 -1.40337 -0.00003 -0.00717 -0.00391 -0.01108 -1.41445 D10 0.73207 -0.00001 -0.00666 -0.00437 -0.01103 0.72104 D11 -1.27425 -0.00003 -0.00587 -0.00462 -0.01050 -1.28474 D12 2.85631 -0.00004 -0.00633 -0.00402 -0.01036 2.84596 D13 -1.42623 -0.00002 -0.00710 -0.00344 -0.01054 -1.43677 D14 2.85064 -0.00004 -0.00631 -0.00369 -0.01001 2.84063 D15 0.69801 -0.00005 -0.00677 -0.00309 -0.00987 0.68814 D16 3.14106 0.00004 -0.00188 0.00630 0.00441 -3.13771 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 -3.14111 -0.00004 0.00188 -0.00630 -0.00441 3.13767 D20 -1.37217 -0.00004 -0.00737 -0.00439 -0.01176 -1.38393 D21 2.88077 -0.00002 -0.00649 -0.00400 -0.01049 2.87027 D22 0.73726 -0.00004 -0.00709 -0.00324 -0.01034 0.72692 D23 1.76988 -0.00007 -0.00560 -0.01029 -0.01589 1.75398 D24 -0.26037 -0.00006 -0.00473 -0.00990 -0.01463 -0.27499 D25 -2.40388 -0.00007 -0.00533 -0.00914 -0.01447 -2.41835 D26 -0.69756 0.00005 0.00678 0.00310 0.00989 -0.68768 D27 -2.85019 0.00004 0.00632 0.00370 0.01002 -2.84016 D28 1.42669 0.00002 0.00711 0.00345 0.01056 1.43725 D29 1.40383 0.00003 0.00718 0.00392 0.01110 1.41492 D30 -0.74880 0.00002 0.00672 0.00452 0.01123 -0.73756 D31 -2.75511 0.00000 0.00751 0.00427 0.01177 -2.74334 D32 -2.85589 0.00004 0.00634 0.00403 0.01038 -2.84551 D33 1.27467 0.00003 0.00588 0.00463 0.01051 1.28519 D34 -0.73164 0.00001 0.00667 0.00438 0.01105 -0.72058 D35 -0.00031 0.00000 0.00000 -0.00001 -0.00001 -0.00032 D36 2.14576 0.00000 0.00029 -0.00031 -0.00002 2.14574 D37 -2.12272 0.00000 -0.00046 -0.00064 -0.00110 -2.12382 D38 2.12208 0.00000 0.00046 0.00063 0.00108 2.12316 D39 -2.01504 0.00000 0.00075 0.00033 0.00107 -2.01397 D40 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D41 -2.14639 0.00000 -0.00029 0.00029 0.00000 -2.14639 D42 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D43 2.01439 0.00000 -0.00075 -0.00034 -0.00109 2.01330 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029398 0.001800 NO RMS Displacement 0.007917 0.001200 NO Predicted change in Energy=-6.980368D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090749 -1.414007 0.318346 2 1 0 -0.176751 -1.420857 1.425716 3 1 0 -0.104466 -2.474270 0.004935 4 6 0 -1.261701 -0.667808 -0.249870 5 1 0 -2.078851 -1.262610 -0.642021 6 6 0 -1.260621 0.669803 -0.249910 7 1 0 -2.076814 1.265894 -0.642102 8 6 0 -0.088503 1.414168 0.318306 9 1 0 -0.174618 1.421298 1.425667 10 1 0 -0.100490 2.474415 0.004764 11 6 0 1.248234 -0.771343 -0.089028 12 1 0 1.514781 -1.126244 -1.103735 13 1 0 2.044312 -1.143849 0.581722 14 6 0 1.249522 0.769341 -0.088814 15 1 0 2.046002 1.140326 0.582304 16 1 0 1.517010 1.124067 -1.103333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110725 0.000000 3 H 1.105699 1.770175 0.000000 4 C 1.500270 2.133491 2.160422 0.000000 5 H 2.213092 2.813994 2.405175 1.084116 0.000000 6 C 2.456376 2.890218 3.359589 1.337612 2.134824 7 H 3.471137 3.886482 4.277574 2.134821 2.528505 8 C 2.828177 3.044916 3.901078 2.456388 3.471146 9 H 3.045020 2.842155 4.147149 2.890248 3.886489 10 H 3.901058 4.147054 4.948686 3.359585 4.277569 11 C 1.540080 2.178738 2.176829 2.517213 3.408319 12 H 2.163989 3.057156 2.380816 2.940765 3.625737 13 H 2.168141 2.392109 2.592287 3.442075 4.302572 14 C 2.594053 3.020765 3.516117 2.897857 3.938645 15 H 3.340658 3.494515 4.245370 3.860409 4.928233 16 H 3.323835 3.967562 4.099447 3.414739 4.340420 6 7 8 9 10 6 C 0.000000 7 H 1.084117 0.000000 8 C 1.500270 2.213085 0.000000 9 H 2.133473 2.813923 1.110727 0.000000 10 H 2.160413 2.405164 1.105701 1.770173 0.000000 11 C 2.897782 3.938549 2.594079 3.021007 3.516077 12 H 3.414332 4.339929 3.323615 3.967608 4.099099 13 H 3.860510 4.928315 3.340919 3.495122 4.245573 14 C 2.517276 3.408402 1.540084 2.178732 2.176825 15 H 3.442053 4.302621 2.168132 2.391937 2.592445 16 H 2.941075 3.626075 2.163998 3.057089 2.380677 11 12 13 14 15 11 C 0.000000 12 H 1.107534 0.000000 13 H 1.105625 1.766771 0.000000 14 C 1.540684 2.166487 2.177523 0.000000 15 H 2.177521 2.874415 2.284175 1.105626 0.000000 16 H 2.166479 2.250311 2.874178 1.107533 1.766768 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 -1.414106 0.094031 0.319070 2 1 0 -1.421009 0.106466 1.429704 3 1 0 -2.474395 0.127291 0.007219 4 6 0 -0.669247 1.300898 -0.170287 5 1 0 -1.264984 2.141566 -0.507455 6 6 0 0.668364 1.301330 -0.170351 7 1 0 1.263521 2.142385 -0.507580 8 6 0 1.414071 0.094978 0.318982 9 1 0 1.421146 0.107541 1.429615 10 1 0 2.474291 0.128906 0.006961 11 6 0 -0.769951 -1.214293 -0.176104 12 1 0 -1.124590 -1.413422 -1.206255 13 1 0 -1.141534 -2.053483 0.440413 14 6 0 0.770734 -1.213857 -0.175920 15 1 0 1.142641 -2.052636 0.440963 16 1 0 1.125721 -1.413139 -1.205921 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100486 4.6013683 2.5814657 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 146.4776039607 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Cyclohexene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177977863817E-02 A.U. after 9 cycles NFock= 8 Conv=0.91D-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 0.000089798 0.000154775 -0.000017752 2 1 -0.000050171 -0.000002607 0.000103236 3 1 0.000029165 -0.000153757 -0.000080717 4 6 0.000029128 0.000033378 0.000037162 5 1 -0.000093641 -0.000069294 -0.000041302 6 6 0.000029278 -0.000033536 0.000037482 7 1 -0.000093636 0.000069561 -0.000041338 8 6 0.000089606 -0.000154849 -0.000018118 9 1 -0.000050219 0.000002730 0.000103303 10 1 0.000029396 0.000153600 -0.000080750 11 6 -0.000054315 -0.000017540 0.000005401 12 1 -0.000003728 -0.000033272 -0.000047541 13 1 0.000053669 -0.000024785 0.000041330 14 6 -0.000054354 0.000017602 0.000005733 15 1 0.000053574 0.000024679 0.000041392 16 1 -0.000003553 0.000033314 -0.000047521 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154849 RMS 0.000066786 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169955 RMS 0.000042068 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= -7.56D-06 DEPred=-6.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9520D-01 Trust test= 1.08D+00 RLast= 6.51D-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 0.27302 0.28577 0.30489 Eigenvalues --- 0.32022 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34499 0.35495 Eigenvalues --- 0.37234 0.56200 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97169304D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06437 -0.00559 -0.05878 Iteration 1 RMS(Cart)= 0.00132710 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09925 R2 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R3 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91023 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 2.04868 0.00012 -0.00001 0.00037 0.00036 2.04905 R8 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R9 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R10 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R11 2.91034 -0.00001 -0.00004 -0.00006 -0.00009 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 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 A1 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A2 1.89677 -0.00003 -0.00005 -0.00021 -0.00026 1.89651 A3 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91131 A4 1.93896 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A5 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91287 A6 1.95072 0.00002 0.00031 0.00020 0.00051 1.95122 A7 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04007 A8 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A9 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A10 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A11 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A12 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04005 A13 1.89674 -0.00003 -0.00005 -0.00021 -0.00026 1.89648 A14 1.93894 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A15 1.95079 0.00002 0.00031 0.00020 0.00051 1.95129 A16 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A17 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A18 1.91340 -0.00004 -0.00007 -0.00048 -0.00055 1.91285 A19 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A20 1.90175 0.00001 -0.00008 0.00006 -0.00003 1.90172 A21 2.00202 0.00000 0.00026 0.00011 0.00036 2.00238 A22 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A23 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A24 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A25 2.00205 0.00000 0.00026 0.00011 0.00036 2.00241 A26 1.90173 0.00001 -0.00008 0.00005 -0.00003 1.90170 A27 1.89428 -0.00002 -0.00001 -0.00027 -0.00029 1.89400 A28 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91368 A29 1.89690 0.00002 -0.00008 0.00005 -0.00002 1.89688 A30 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 D1 -1.75411 0.00002 0.00143 0.00089 0.00232 -1.75180 D2 1.38384 0.00003 0.00129 0.00106 0.00235 1.38619 D3 0.27490 0.00002 0.00128 0.00090 0.00218 0.27708 D4 -2.87034 0.00003 0.00114 0.00107 0.00222 -2.86812 D5 2.41823 -0.00001 0.00131 0.00038 0.00169 2.41992 D6 -0.72700 0.00000 0.00118 0.00055 0.00173 -0.72527 D7 2.74382 0.00000 -0.00130 -0.00058 -0.00188 2.74194 D8 0.73803 0.00001 -0.00120 -0.00046 -0.00167 0.73636 D9 -1.41445 0.00001 -0.00123 -0.00065 -0.00188 -1.41633 D10 0.72104 -0.00001 -0.00119 -0.00073 -0.00192 0.71912 D11 -1.28474 0.00000 -0.00110 -0.00061 -0.00170 -1.28645 D12 2.84596 0.00000 -0.00112 -0.00079 -0.00191 2.84404 D13 -1.43677 0.00000 -0.00119 -0.00043 -0.00162 -1.43840 D14 2.84063 0.00000 -0.00110 -0.00031 -0.00141 2.83922 D15 0.68814 0.00000 -0.00112 -0.00050 -0.00162 0.68652 D16 -3.13771 -0.00001 0.00015 -0.00018 -0.00004 -3.13775 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00004 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13767 0.00001 -0.00015 0.00018 0.00004 3.13770 D20 -1.38393 -0.00003 -0.00129 -0.00107 -0.00235 -1.38629 D21 2.87027 -0.00003 -0.00114 -0.00108 -0.00222 2.86806 D22 0.72692 0.00000 -0.00118 -0.00056 -0.00173 0.72518 D23 1.75398 -0.00002 -0.00143 -0.00090 -0.00232 1.75166 D24 -0.27499 -0.00002 -0.00128 -0.00090 -0.00219 -0.27718 D25 -2.41835 0.00001 -0.00131 -0.00038 -0.00170 -2.42005 D26 -0.68768 0.00000 0.00112 0.00052 0.00164 -0.68604 D27 -2.84016 0.00000 0.00110 0.00033 0.00143 -2.83873 D28 1.43725 0.00000 0.00119 0.00045 0.00164 1.43889 D29 1.41492 -0.00001 0.00123 0.00066 0.00189 1.41682 D30 -0.73756 -0.00001 0.00121 0.00048 0.00168 -0.73588 D31 -2.74334 0.00000 0.00130 0.00060 0.00190 -2.74144 D32 -2.84551 0.00000 0.00112 0.00081 0.00193 -2.84358 D33 1.28519 0.00000 0.00110 0.00062 0.00172 1.28691 D34 -0.72058 0.00001 0.00119 0.00074 0.00193 -0.71865 D35 -0.00032 0.00000 0.00000 -0.00001 -0.00001 -0.00033 D36 2.14574 0.00000 0.00002 0.00018 0.00020 2.14594 D37 -2.12382 0.00001 -0.00010 0.00023 0.00013 -2.12369 D38 2.12316 -0.00001 0.00010 -0.00025 -0.00015 2.12301 D39 -2.01397 -0.00001 0.00012 -0.00006 0.00006 -2.01391 D40 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D41 -2.14639 0.00000 -0.00002 -0.00020 -0.00022 -2.14661 D42 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00034 D43 2.01330 0.00001 -0.00012 0.00004 -0.00008 2.01321 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005369 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.288922D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090619 -1.414533 0.317698 2 1 0 -0.176949 -1.423486 1.425180 3 1 0 -0.103974 -2.474423 0.002103 4 6 0 -1.262010 -0.667831 -0.249137 5 1 0 -2.079811 -1.262592 -0.640528 6 6 0 -1.260931 0.669824 -0.249180 7 1 0 -2.077773 1.265874 -0.640612 8 6 0 -0.088374 1.414694 0.317654 9 1 0 -0.174817 1.423934 1.425127 10 1 0 -0.099998 2.474565 0.001923 11 6 0 1.248393 -0.771381 -0.088620 12 1 0 1.515557 -1.126279 -1.103257 13 1 0 2.044218 -1.143908 0.582617 14 6 0 1.249682 0.769378 -0.088399 15 1 0 2.045902 1.140377 0.583218 16 1 0 1.517800 1.124108 -1.102841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133474 2.160543 0.000000 5 H 2.213180 2.813169 2.405294 1.084308 0.000000 6 C 2.456731 2.891444 3.359759 1.337656 2.134935 7 H 3.471559 3.887582 4.277709 2.134933 2.528467 8 C 2.829228 3.047905 3.901929 2.456743 3.471569 9 H 3.048013 2.847421 4.150567 2.891476 3.887590 10 H 3.901908 4.150468 4.948990 3.359756 4.277703 11 C 1.540029 2.179089 2.176575 2.517660 3.409227 12 H 2.163794 3.057107 2.379536 2.941866 3.627584 13 H 2.168167 2.391999 2.592681 3.442326 4.303229 14 C 2.594376 3.022391 3.516080 2.898276 3.939450 15 H 3.341075 3.496192 4.245755 3.860662 4.928825 16 H 3.324100 3.969043 4.098838 3.415728 4.341989 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213173 0.000000 9 H 2.133455 2.813095 1.110880 0.000000 10 H 2.160534 2.405282 1.105960 1.770574 0.000000 11 C 2.898199 3.939351 2.594403 3.022642 3.516038 12 H 3.415307 4.341481 3.323872 3.969090 4.098478 13 H 3.860767 4.928910 3.341346 3.496820 4.245964 14 C 2.517725 3.409312 1.540034 2.179083 2.176570 15 H 3.442303 4.303279 2.168158 2.391821 2.592846 16 H 2.942185 3.627933 2.163802 3.057036 2.379392 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766908 0.000000 14 C 1.540760 2.166596 2.177662 0.000000 15 H 2.177661 2.874577 2.284285 1.105747 0.000000 16 H 2.166588 2.250388 2.874331 1.107616 1.766905 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 -1.414632 0.093983 0.318293 2 1 0 -1.423639 0.106897 1.429060 3 1 0 -2.474549 0.126972 0.004234 4 6 0 -0.669280 1.301131 -0.169833 5 1 0 -1.264982 2.142344 -0.506323 6 6 0 0.668376 1.301573 -0.169899 7 1 0 1.263484 2.143182 -0.506452 8 6 0 1.414596 0.094952 0.318202 9 1 0 1.423782 0.108000 1.428967 10 1 0 2.474441 0.128625 0.003968 11 6 0 -0.769979 -1.214507 -0.175637 12 1 0 -1.124614 -1.414410 -1.205729 13 1 0 -1.141577 -2.053389 0.441505 14 6 0 0.770780 -1.214062 -0.175447 15 1 0 1.142708 -2.052521 0.442075 16 1 0 1.125774 -1.414125 -1.205383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008553 2.5802369 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 146.4656743271 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Cyclohexene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 -0.000004 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023348337E-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 0.000017509 0.000095240 -0.000000397 2 1 -0.000019074 0.000004981 0.000014239 3 1 0.000002405 -0.000051371 -0.000024195 4 6 0.000050488 0.000060825 0.000013071 5 1 -0.000024769 -0.000017022 -0.000001885 6 6 0.000050539 -0.000060955 0.000013328 7 1 -0.000024814 0.000017136 -0.000001899 8 6 0.000017343 -0.000095298 -0.000000722 9 1 -0.000019115 -0.000004910 0.000014328 10 1 0.000002475 0.000051321 -0.000024251 11 6 -0.000037753 0.000025054 0.000007914 12 1 0.000002292 -0.000003548 -0.000015746 13 1 0.000008993 0.000004307 0.000006865 14 6 -0.000037851 -0.000024994 0.000008127 15 1 0.000008888 -0.000004340 0.000006956 16 1 0.000002444 0.000003573 -0.000015734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095298 RMS 0.000031009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067860 RMS 0.000016197 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= -4.55D-07 DEPred=-4.29D-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 0.27431 0.28299 0.30493 Eigenvalues --- 0.31274 0.32468 0.32762 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34542 0.35495 Eigenvalues --- 0.35970 0.58176 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34133950D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14548 -0.08955 -0.14292 0.08699 Iteration 1 RMS(Cart)= 0.00016724 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 2.09925 0.00002 0.00009 -0.00003 0.00006 2.09932 R2 2.08996 0.00006 0.00011 0.00011 0.00022 2.09018 R3 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R4 2.91023 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R6 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R7 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R8 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R9 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R10 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R11 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91010 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 2.09315 A1 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A2 1.89651 -0.00001 -0.00003 -0.00014 -0.00017 1.89635 A3 1.91131 0.00001 0.00011 0.00008 0.00018 1.91149 A4 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A5 1.91287 -0.00001 -0.00010 -0.00002 -0.00012 1.91275 A6 1.95122 0.00001 0.00004 0.00004 0.00008 1.95130 A7 2.04007 0.00000 0.00000 -0.00002 -0.00002 2.04005 A8 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A9 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15212 A10 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A11 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A12 2.04005 0.00000 0.00000 -0.00002 -0.00002 2.04004 A13 1.89648 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A14 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A15 1.95129 0.00001 0.00004 0.00004 0.00008 1.95138 A16 1.85024 0.00000 0.00004 0.00004 0.00008 1.85031 A17 1.91129 0.00001 0.00011 0.00008 0.00018 1.91147 A18 1.91285 -0.00001 -0.00010 -0.00002 -0.00012 1.91273 A19 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89397 A20 1.90172 0.00001 0.00002 0.00003 0.00004 1.90176 A21 2.00238 -0.00001 0.00000 0.00000 0.00001 2.00239 A22 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A23 1.89689 0.00001 0.00001 0.00000 0.00001 1.89690 A24 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A25 2.00241 -0.00001 0.00000 0.00000 0.00001 2.00242 A26 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A27 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A28 1.91368 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A29 1.89688 0.00000 0.00001 0.00000 0.00000 1.89688 A30 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 D1 -1.75180 0.00001 0.00063 -0.00011 0.00052 -1.75128 D2 1.38619 0.00000 0.00022 0.00008 0.00030 1.38649 D3 0.27708 0.00000 0.00063 -0.00014 0.00049 0.27757 D4 -2.86812 0.00000 0.00022 0.00004 0.00026 -2.86786 D5 2.41992 0.00000 0.00049 -0.00014 0.00035 2.42028 D6 -0.72527 -0.00001 0.00008 0.00005 0.00013 -0.72515 D7 2.74194 0.00001 -0.00013 0.00006 -0.00007 2.74186 D8 0.73636 0.00000 -0.00016 0.00004 -0.00012 0.73625 D9 -1.41633 0.00001 -0.00013 0.00006 -0.00007 -1.41640 D10 0.71912 0.00000 -0.00019 -0.00001 -0.00020 0.71892 D11 -1.28645 -0.00001 -0.00021 -0.00004 -0.00025 -1.28670 D12 2.84404 0.00000 -0.00018 -0.00002 -0.00020 2.84384 D13 -1.43840 0.00000 -0.00007 -0.00003 -0.00010 -1.43850 D14 2.83922 0.00000 -0.00009 -0.00006 -0.00015 2.83907 D15 0.68652 0.00001 -0.00007 -0.00004 -0.00010 0.68642 D16 -3.13775 0.00001 0.00044 -0.00020 0.00024 -3.13751 D17 -0.00004 0.00000 0.00000 0.00000 0.00000 -0.00005 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 3.13770 -0.00001 -0.00044 0.00020 -0.00024 3.13746 D20 -1.38629 0.00000 -0.00022 -0.00008 -0.00030 -1.38659 D21 2.86806 0.00000 -0.00022 -0.00005 -0.00026 2.86779 D22 0.72518 0.00001 -0.00008 -0.00005 -0.00013 0.72505 D23 1.75166 -0.00001 -0.00063 0.00010 -0.00053 1.75113 D24 -0.27718 0.00000 -0.00063 0.00014 -0.00049 -0.27767 D25 -2.42005 0.00000 -0.00049 0.00013 -0.00036 -2.42041 D26 -0.68604 -0.00001 0.00007 0.00005 0.00012 -0.68591 D27 -2.83873 0.00000 0.00010 0.00007 0.00017 -2.83856 D28 1.43889 0.00000 0.00007 0.00005 0.00012 1.43902 D29 1.41682 -0.00001 0.00013 -0.00004 0.00009 1.41691 D30 -0.73588 0.00000 0.00016 -0.00002 0.00014 -0.73574 D31 -2.74144 -0.00001 0.00014 -0.00005 0.00009 -2.74135 D32 -2.84358 0.00000 0.00019 0.00003 0.00022 -2.84336 D33 1.28691 0.00001 0.00021 0.00005 0.00027 1.28717 D34 -0.71865 0.00000 0.00019 0.00003 0.00022 -0.71843 D35 -0.00033 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D36 2.14594 0.00000 0.00000 0.00000 0.00000 2.14593 D37 -2.12369 0.00000 0.00001 -0.00001 0.00000 -2.12369 D38 2.12301 0.00000 -0.00001 -0.00002 -0.00003 2.12298 D39 -2.01391 0.00000 -0.00001 -0.00001 -0.00002 -2.01393 D40 -0.00035 0.00000 0.00000 -0.00001 -0.00001 -0.00037 D41 -2.14661 0.00000 0.00000 -0.00002 -0.00002 -2.14663 D42 -0.00034 0.00000 0.00000 -0.00001 -0.00001 -0.00035 D43 2.01321 0.00000 0.00001 -0.00002 -0.00001 2.01320 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.692943D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! 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) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 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) 106.0111 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6621 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5097 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0829 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5992 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7967 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8871 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8063 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3062 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8074 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6605 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0822 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8008 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5088 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5984 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5178 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9605 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7281 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6838 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6462 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7297 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.9593 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.5182 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6832 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3706 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4229 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8754 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3311 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6514 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.555 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 157.1014 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 42.1905 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -81.1498 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 41.2028 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -73.7081 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 162.9516 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -82.414 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 162.6751 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3348 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7798 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0026 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7771 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4284 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3275 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 41.5499 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3629 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8812 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -138.6588 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -39.307 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -162.6474 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 82.4425 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 81.1776 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -42.1627 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -157.0729 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -162.9252 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 73.7344 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -41.1758 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0191 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.9531 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.6787 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 121.6393 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3885 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0203 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -122.9917 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0195 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.090619 -1.414533 0.317698 2 1 0 -0.176949 -1.423486 1.425180 3 1 0 -0.103974 -2.474423 0.002103 4 6 0 -1.262010 -0.667831 -0.249137 5 1 0 -2.079811 -1.262592 -0.640528 6 6 0 -1.260931 0.669824 -0.249180 7 1 0 -2.077773 1.265874 -0.640612 8 6 0 -0.088374 1.414694 0.317654 9 1 0 -0.174817 1.423934 1.425127 10 1 0 -0.099998 2.474565 0.001923 11 6 0 1.248393 -0.771381 -0.088620 12 1 0 1.515557 -1.126279 -1.103257 13 1 0 2.044218 -1.143908 0.582617 14 6 0 1.249682 0.769378 -0.088399 15 1 0 2.045902 1.140377 0.583218 16 1 0 1.517800 1.124108 -1.102841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133474 2.160543 0.000000 5 H 2.213180 2.813169 2.405294 1.084308 0.000000 6 C 2.456731 2.891444 3.359759 1.337656 2.134935 7 H 3.471559 3.887582 4.277709 2.134933 2.528467 8 C 2.829228 3.047905 3.901929 2.456743 3.471569 9 H 3.048013 2.847421 4.150567 2.891476 3.887590 10 H 3.901908 4.150468 4.948990 3.359756 4.277703 11 C 1.540029 2.179089 2.176575 2.517660 3.409227 12 H 2.163794 3.057107 2.379536 2.941866 3.627584 13 H 2.168167 2.391999 2.592681 3.442326 4.303229 14 C 2.594376 3.022391 3.516080 2.898276 3.939450 15 H 3.341075 3.496192 4.245755 3.860662 4.928825 16 H 3.324100 3.969043 4.098838 3.415728 4.341989 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213173 0.000000 9 H 2.133455 2.813095 1.110880 0.000000 10 H 2.160534 2.405282 1.105960 1.770574 0.000000 11 C 2.898199 3.939351 2.594403 3.022642 3.516038 12 H 3.415307 4.341481 3.323872 3.969090 4.098478 13 H 3.860767 4.928910 3.341346 3.496820 4.245964 14 C 2.517725 3.409312 1.540034 2.179083 2.176570 15 H 3.442303 4.303279 2.168158 2.391821 2.592846 16 H 2.942185 3.627933 2.163802 3.057036 2.379392 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766908 0.000000 14 C 1.540760 2.166596 2.177662 0.000000 15 H 2.177661 2.874577 2.284285 1.105747 0.000000 16 H 2.166588 2.250388 2.874331 1.107616 1.766905 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 -1.414632 0.093983 0.318293 2 1 0 -1.423639 0.106897 1.429060 3 1 0 -2.474549 0.126972 0.004234 4 6 0 -0.669280 1.301131 -0.169833 5 1 0 -1.264982 2.142344 -0.506323 6 6 0 0.668376 1.301573 -0.169899 7 1 0 1.263484 2.143182 -0.506452 8 6 0 1.414596 0.094952 0.318202 9 1 0 1.423782 0.108000 1.428967 10 1 0 2.474441 0.128625 0.003968 11 6 0 -0.769979 -1.214507 -0.175637 12 1 0 -1.124614 -1.414410 -1.205729 13 1 0 -1.141577 -2.053389 0.441505 14 6 0 0.770780 -1.214062 -0.175447 15 1 0 1.142708 -2.052521 0.442075 16 1 0 1.125774 -1.414125 -1.205383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008553 2.5802369 ********************************************************************** 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 0.859151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871823 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 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 Mulliken charges: 1 1 C -0.254794 2 H 0.140849 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.128177 13 H 0.122203 14 C -0.243393 15 H 0.122204 16 H 0.128173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021732 6 C -0.021728 8 C 0.014743 11 C 0.006990 14 C 0.006984 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656743271D+02 E-N=-2.509985823410D+02 KE=-2.116451019918D+01 1|1| IMPERIAL COLLEGE-CHWS-265|FOpt|RPM6|ZDO|C6H10|SR2815|20-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.0906188514,-1.4145326823,0.3176982034|H,-0.176948 6633,-1.4234858557,1.4251802815|H,-0.1039739328,-2.4744228565,0.002103 3855|C,-1.2620101972,-0.6678308342,-0.2491371072|H,-2.0798106069,-1.26 25916286,-0.6405276192|C,-1.2609309014,0.6698244515,-0.2491797282|H,-2 .0777734867,1.2658742615,-0.6406122113|C,-0.0883736315,1.4146941671,0. 3176543321|H,-0.1748169979,1.4239343297,1.4251271936|H,-0.0999979321,2 .4745654236,0.0019229994|C,1.2483927089,-0.7713811635,-0.0886203047|H, 1.5155568442,-1.1262788974,-1.1032566933|H,2.0442181006,-1.1439075172, 0.5826169933|C,1.2496819176,0.769377957,-0.0883990965|H,2.0459021208,1 .1403768188,0.5832178457|H,1.5177995091,1.124108026,-1.1028414741||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.223e-009|RMSF=3.1 01e-005|Dipole=0.177936,-0.0001152,0.0979051|PG=C01 [X(C6H10)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:02:46 2018. 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=1,25=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=2,8=2,9=2,10=2,18=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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Cyclohexene_OptFreq_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0906188514,-1.4145326823,0.3176982034 H,0,-0.1769486633,-1.4234858557,1.4251802815 H,0,-0.1039739328,-2.4744228565,0.0021033855 C,0,-1.2620101972,-0.6678308342,-0.2491371072 H,0,-2.0798106069,-1.2625916286,-0.6405276192 C,0,-1.2609309014,0.6698244515,-0.2491797282 H,0,-2.0777734867,1.2658742615,-0.6406122113 C,0,-0.0883736315,1.4146941671,0.3176543321 H,0,-0.1748169979,1.4239343297,1.4251271936 H,0,-0.0999979321,2.4745654236,0.0019229994 C,0,1.2483927089,-0.7713811635,-0.0886203047 H,0,1.5155568442,-1.1262788974,-1.1032566933 H,0,2.0442181006,-1.1439075172,0.5826169933 C,0,1.2496819176,0.769377957,-0.0883990965 H,0,2.0459021208,1.1403768188,0.5832178457 H,0,1.5177995091,1.124108026,-1.1028414741 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.106 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5003 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.3377 calculate D2E/DX2 analytically ! ! R7 R(6,7) 1.0843 calculate D2E/DX2 analytically ! ! R8 R(6,8) 1.5003 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.1109 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.106 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.54 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.1076 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.5408 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.1057 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.1076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 106.0111 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 108.6621 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 109.5097 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 111.0829 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 109.5992 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 111.7967 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 116.8871 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 119.8063 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 123.3062 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 123.3058 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 119.8074 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 116.8864 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 108.6605 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 111.0822 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 111.8008 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 106.0107 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 109.5088 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 109.5984 calculate D2E/DX2 analytically ! ! A19 A(1,11,12) 108.5178 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 108.9605 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 114.7281 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 105.9344 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 108.6838 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 109.6462 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 114.7297 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 108.9593 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 108.5182 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 109.646 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 108.6832 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 105.9341 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -100.3706 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 79.4229 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 15.8754 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -164.3311 calculate D2E/DX2 analytically ! ! D5 D(11,1,4,5) 138.6514 calculate D2E/DX2 analytically ! ! D6 D(11,1,4,6) -41.555 calculate D2E/DX2 analytically ! ! D7 D(2,1,11,12) 157.1014 calculate D2E/DX2 analytically ! ! D8 D(2,1,11,13) 42.1905 calculate D2E/DX2 analytically ! ! D9 D(2,1,11,14) -81.1498 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,12) 41.2028 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,13) -73.7081 calculate D2E/DX2 analytically ! ! D12 D(3,1,11,14) 162.9516 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,12) -82.414 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,13) 162.6751 calculate D2E/DX2 analytically ! ! D15 D(4,1,11,14) 39.3348 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -179.7798 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) -0.0026 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) -0.0001 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 179.7771 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) -79.4284 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) 164.3275 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) 41.5499 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) 100.3629 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -15.8812 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) -138.6588 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) -39.307 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -162.6474 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 82.4425 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) 81.1776 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -42.1627 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) -157.0729 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) -162.9252 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) 73.7344 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -41.1758 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,8) -0.0191 calculate D2E/DX2 analytically ! ! D36 D(1,11,14,15) 122.9531 calculate D2E/DX2 analytically ! ! D37 D(1,11,14,16) -121.6787 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) 121.6393 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) -115.3885 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) -0.0203 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) -122.9917 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) -0.0195 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) 115.3487 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 -0.090619 -1.414533 0.317698 2 1 0 -0.176949 -1.423486 1.425180 3 1 0 -0.103974 -2.474423 0.002103 4 6 0 -1.262010 -0.667831 -0.249137 5 1 0 -2.079811 -1.262592 -0.640528 6 6 0 -1.260931 0.669824 -0.249180 7 1 0 -2.077773 1.265874 -0.640612 8 6 0 -0.088374 1.414694 0.317654 9 1 0 -0.174817 1.423934 1.425127 10 1 0 -0.099998 2.474565 0.001923 11 6 0 1.248393 -0.771381 -0.088620 12 1 0 1.515557 -1.126279 -1.103257 13 1 0 2.044218 -1.143908 0.582617 14 6 0 1.249682 0.769378 -0.088399 15 1 0 2.045902 1.140377 0.583218 16 1 0 1.517800 1.124108 -1.102841 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.110878 0.000000 3 H 1.105959 1.770577 0.000000 4 C 1.500341 2.133474 2.160543 0.000000 5 H 2.213180 2.813169 2.405294 1.084308 0.000000 6 C 2.456731 2.891444 3.359759 1.337656 2.134935 7 H 3.471559 3.887582 4.277709 2.134933 2.528467 8 C 2.829228 3.047905 3.901929 2.456743 3.471569 9 H 3.048013 2.847421 4.150567 2.891476 3.887590 10 H 3.901908 4.150468 4.948990 3.359756 4.277703 11 C 1.540029 2.179089 2.176575 2.517660 3.409227 12 H 2.163794 3.057107 2.379536 2.941866 3.627584 13 H 2.168167 2.391999 2.592681 3.442326 4.303229 14 C 2.594376 3.022391 3.516080 2.898276 3.939450 15 H 3.341075 3.496192 4.245755 3.860662 4.928825 16 H 3.324100 3.969043 4.098838 3.415728 4.341989 6 7 8 9 10 6 C 0.000000 7 H 1.084309 0.000000 8 C 1.500341 2.213173 0.000000 9 H 2.133455 2.813095 1.110880 0.000000 10 H 2.160534 2.405282 1.105960 1.770574 0.000000 11 C 2.898199 3.939351 2.594403 3.022642 3.516038 12 H 3.415307 4.341481 3.323872 3.969090 4.098478 13 H 3.860767 4.928910 3.341346 3.496820 4.245964 14 C 2.517725 3.409312 1.540034 2.179083 2.176570 15 H 3.442303 4.303279 2.168158 2.391821 2.592846 16 H 2.942185 3.627933 2.163802 3.057036 2.379392 11 12 13 14 15 11 C 0.000000 12 H 1.107617 0.000000 13 H 1.105746 1.766908 0.000000 14 C 1.540760 2.166596 2.177662 0.000000 15 H 2.177661 2.874577 2.284285 1.105747 0.000000 16 H 2.166588 2.250388 2.874331 1.107616 1.766905 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 -1.414632 0.093983 0.318293 2 1 0 -1.423639 0.106897 1.429060 3 1 0 -2.474549 0.126972 0.004234 4 6 0 -0.669280 1.301131 -0.169833 5 1 0 -1.264982 2.142344 -0.506323 6 6 0 0.668376 1.301573 -0.169899 7 1 0 1.263484 2.143182 -0.506452 8 6 0 1.414596 0.094952 0.318202 9 1 0 1.423782 0.108000 1.428967 10 1 0 2.474441 0.128625 0.003968 11 6 0 -0.769979 -1.214507 -0.175637 12 1 0 -1.124614 -1.414410 -1.205729 13 1 0 -1.141577 -2.053389 0.441505 14 6 0 0.770780 -1.214062 -0.175447 15 1 0 1.142708 -2.052521 0.442075 16 1 0 1.125774 -1.414125 -1.205383 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088528 4.6008553 2.5802369 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 146.4656743271 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: "\\icnas2.cc.ic.ac.uk\sr2815\Computational Lab - Transition States & Reactivity\Exercise 1\Cyclohexene_OptFreq_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.178023348386E-02 A.U. after 2 cycles NFock= 1 Conv=0.26D-09 -V/T= 0.9999 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=2.62D-01 Max=3.20D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.53D-02 Max=1.85D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=6.90D-03 Max=5.36D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.00D-04 Max=5.65D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.04D-04 Max=4.70D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.75D-05 Max=9.77D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.22D-06 Max=9.79D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 17 RMS=2.70D-07 Max=1.19D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 1 RMS=3.17D-08 Max=1.30D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.07D-09 Max=1.38D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 41.84 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 -- -1.07440 -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 0.859151 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.156160 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865572 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.156156 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.865573 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.254795 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.859154 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.871309 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.243391 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871823 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 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.877797 0.000000 0.000000 0.000000 14 C 0.000000 4.243393 0.000000 0.000000 15 H 0.000000 0.000000 0.877796 0.000000 16 H 0.000000 0.000000 0.000000 0.871827 Mulliken charges: 1 1 C -0.254794 2 H 0.140849 3 H 0.128690 4 C -0.156160 5 H 0.134428 6 C -0.156156 7 H 0.134427 8 C -0.254795 9 H 0.140846 10 H 0.128691 11 C -0.243391 12 H 0.128177 13 H 0.122203 14 C -0.243393 15 H 0.122204 16 H 0.128173 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.014745 4 C -0.021732 6 C -0.021728 8 C 0.014743 11 C 0.006990 14 C 0.006984 APT charges: 1 1 C -0.271748 2 H 0.129669 3 H 0.129018 4 C -0.143343 5 H 0.146465 6 C -0.143330 7 H 0.146463 8 C -0.271755 9 H 0.129667 10 H 0.129019 11 C -0.218682 12 H 0.116736 13 H 0.111873 14 C -0.218683 15 H 0.111869 16 H 0.116735 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.013061 4 C 0.003122 6 C 0.003133 8 C -0.013069 11 C 0.009926 14 C 0.009921 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656743271D+02 E-N=-2.509985823398D+02 KE=-2.116451019937D+01 Exact polarizability: 57.668 0.006 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.005 25.545 0.000 -2.189 20.649 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 --- -43.2545 -2.4213 -0.8113 -0.0043 0.2583 0.6815 Low frequencies --- 3.2293 170.1317 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6171601 2.1082857 5.5104648 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 -- -43.2536 170.1317 366.9302 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.06 0.08 0.00 0.13 -0.04 0.01 -0.03 2 1 -0.15 0.11 -0.06 0.38 -0.01 0.13 -0.33 -0.09 -0.04 3 1 0.01 0.00 -0.18 0.00 0.00 0.41 0.04 0.01 -0.31 4 6 0.02 0.00 -0.04 0.00 -0.03 -0.08 0.00 0.07 0.19 5 1 0.04 0.00 -0.08 -0.03 -0.11 -0.23 0.01 0.18 0.45 6 6 0.02 0.00 0.04 0.00 -0.03 -0.08 0.00 -0.07 -0.19 7 1 0.04 0.00 0.08 0.03 -0.11 -0.23 0.01 -0.18 -0.45 8 6 -0.02 -0.02 0.06 -0.08 0.00 0.13 -0.04 -0.01 0.03 9 1 -0.15 -0.11 0.06 -0.38 -0.01 0.13 -0.33 0.09 0.04 10 1 0.01 0.00 0.18 0.00 0.00 0.41 0.04 -0.01 0.31 11 6 0.00 -0.05 0.14 0.00 0.03 -0.06 0.05 0.02 0.00 12 1 -0.16 -0.33 0.25 -0.02 0.19 -0.08 0.07 0.00 0.00 13 1 0.17 0.08 0.41 -0.02 -0.04 -0.17 0.05 0.03 0.01 14 6 0.00 0.05 -0.14 0.00 0.03 -0.06 0.05 -0.02 0.00 15 1 0.17 -0.08 -0.41 0.02 -0.04 -0.17 0.05 -0.03 -0.01 16 1 -0.16 0.33 -0.25 0.02 0.19 -0.08 0.07 0.00 0.00 4 5 6 A A A Frequencies -- 451.6905 507.7570 680.6427 Red. masses -- 2.9857 4.6303 1.8407 Frc consts -- 0.3589 0.7033 0.5024 IR Inten -- 8.4140 0.1217 4.1944 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 -0.01 -0.06 0.03 -0.15 -0.03 0.06 0.01 -0.09 2 1 0.38 -0.01 -0.05 0.01 -0.27 -0.03 0.43 -0.07 -0.06 3 1 0.15 -0.02 0.10 0.05 0.11 -0.05 -0.02 0.00 0.25 4 6 0.00 0.16 0.01 0.18 -0.14 0.10 -0.07 0.12 0.01 5 1 -0.09 0.18 0.26 0.06 -0.16 0.20 -0.01 0.22 0.20 6 6 0.00 0.16 0.01 0.18 0.14 -0.10 -0.07 -0.12 -0.01 7 1 0.09 0.18 0.26 0.06 0.16 -0.20 -0.01 -0.22 -0.20 8 6 -0.20 -0.01 -0.06 0.03 0.15 0.03 0.06 -0.01 0.09 9 1 -0.38 -0.01 -0.05 0.01 0.27 0.03 0.43 0.07 0.06 10 1 -0.15 -0.02 0.10 0.05 -0.11 0.05 -0.02 0.00 -0.25 11 6 0.02 -0.14 0.00 -0.20 -0.19 -0.06 -0.02 -0.05 -0.06 12 1 -0.07 -0.28 0.07 -0.18 -0.27 -0.05 -0.03 -0.30 0.01 13 1 -0.02 -0.01 0.17 -0.12 -0.22 -0.06 0.00 0.07 0.14 14 6 -0.02 -0.14 0.00 -0.20 0.19 0.06 -0.02 0.05 0.06 15 1 0.02 -0.01 0.17 -0.12 0.22 0.06 0.00 -0.07 -0.14 16 1 0.07 -0.28 0.07 -0.18 0.27 0.05 -0.03 0.30 -0.01 7 8 9 A A A Frequencies -- 746.6216 776.8239 910.6712 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3560 43.5989 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.01 -0.04 -0.01 -0.02 -0.12 0.04 -0.06 2 1 0.19 -0.07 0.00 0.16 0.12 -0.01 0.26 -0.05 -0.03 3 1 -0.11 0.05 0.24 -0.09 -0.04 0.18 -0.20 0.15 0.33 4 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 -0.01 0.06 0.05 5 1 0.04 0.02 0.06 0.02 0.22 0.56 0.08 -0.01 -0.29 6 6 0.00 -0.04 0.01 0.00 -0.04 -0.06 0.01 0.06 0.05 7 1 -0.04 0.02 0.06 -0.02 0.22 0.56 -0.08 -0.01 -0.29 8 6 0.05 0.01 -0.01 0.04 -0.01 -0.02 0.12 0.04 -0.06 9 1 -0.19 -0.07 0.00 -0.16 0.12 -0.01 -0.26 -0.05 -0.03 10 1 0.11 0.05 0.24 0.09 -0.04 0.18 0.20 0.15 0.33 11 6 -0.02 0.04 -0.06 -0.01 0.02 0.04 -0.08 -0.10 0.03 12 1 -0.22 -0.34 0.11 0.10 0.13 -0.04 0.15 0.00 -0.07 13 1 0.23 0.19 0.33 -0.07 -0.04 -0.10 -0.27 -0.09 -0.13 14 6 0.02 0.04 -0.06 0.01 0.02 0.04 0.08 -0.10 0.03 15 1 -0.23 0.19 0.33 0.07 -0.04 -0.10 0.27 -0.09 -0.13 16 1 0.22 -0.34 0.11 -0.10 0.13 -0.04 -0.15 0.00 -0.07 10 11 12 A A A Frequencies -- 913.0247 939.2883 987.4063 Red. masses -- 2.0300 1.4094 2.3337 Frc consts -- 0.9970 0.7326 1.3406 IR Inten -- 0.4967 0.1220 8.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.01 0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 2 1 -0.18 0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 3 1 0.19 -0.10 -0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 4 6 -0.06 0.09 -0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 5 1 -0.04 0.12 0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 6 6 -0.06 -0.09 0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 7 1 -0.04 -0.12 -0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 8 6 0.12 0.01 -0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 9 1 -0.18 -0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 10 1 0.19 0.10 0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 11 6 -0.05 -0.10 0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 12 1 -0.06 0.24 -0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 13 1 -0.10 -0.28 -0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 14 6 -0.05 0.10 -0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 15 1 -0.10 0.28 0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 16 1 -0.06 -0.24 0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 13 14 15 A A A Frequencies -- 989.4736 1048.8267 1075.1926 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2714 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.02 0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 2 1 0.10 0.03 0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 3 1 -0.15 0.02 0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 4 6 0.05 0.08 0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 5 1 0.30 0.16 -0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 6 6 0.05 -0.08 -0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 7 1 0.30 -0.16 0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 8 6 -0.13 -0.02 -0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 9 1 0.10 -0.03 -0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 10 1 -0.15 -0.02 -0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 11 6 0.03 -0.11 0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 12 1 0.14 0.08 -0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 13 1 0.21 -0.32 -0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 14 6 0.03 0.11 -0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 15 1 0.21 0.32 0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 16 1 0.14 -0.08 0.04 0.10 0.00 0.03 -0.04 0.30 0.01 16 17 18 A A A Frequencies -- 1117.7040 1143.1411 1157.8392 Red. masses -- 1.2246 1.1532 1.1816 Frc consts -- 0.9013 0.8879 0.9333 IR Inten -- 2.8575 1.3962 0.2469 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 2 1 0.05 0.52 -0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 3 1 0.00 -0.31 0.01 0.01 0.50 -0.01 0.01 0.18 -0.01 4 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 5 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 6 6 0.00 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 7 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 8 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 9 1 -0.06 0.52 -0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 10 1 0.00 -0.31 0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 11 6 0.02 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 12 1 -0.17 0.09 0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 13 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 14 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 15 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 16 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 19 20 21 A A A Frequencies -- 1164.2745 1173.3466 1177.0887 Red. masses -- 1.2025 1.3316 1.3040 Frc consts -- 0.9604 1.0801 1.0645 IR Inten -- 3.2485 2.3946 0.0051 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 2 1 0.10 0.05 -0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 3 1 0.00 0.27 0.02 0.01 0.03 -0.04 0.01 0.24 0.00 4 6 0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 5 1 -0.03 -0.06 -0.04 0.47 0.32 -0.06 -0.29 -0.21 0.05 6 6 -0.01 -0.01 0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 7 1 0.03 -0.06 -0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 8 6 -0.02 -0.02 -0.06 0.02 0.04 0.02 0.01 -0.08 0.01 9 1 -0.10 0.05 -0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 10 1 0.00 0.27 0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 11 6 -0.03 0.02 0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 12 1 -0.26 0.24 0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 13 1 0.42 -0.29 -0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 14 6 0.03 0.02 0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 15 1 -0.42 -0.29 -0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 16 1 0.26 0.24 0.08 -0.01 0.02 0.02 -0.06 0.01 0.02 22 23 24 A A A Frequencies -- 1240.6959 1258.4824 1272.6709 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 -0.06 0.11 0.01 -0.04 0.03 0.03 2 1 0.00 -0.30 -0.02 0.18 0.11 0.00 0.41 -0.07 0.02 3 1 -0.03 -0.20 0.03 -0.01 0.25 -0.07 0.10 -0.11 -0.40 4 6 -0.01 0.00 -0.01 0.01 -0.04 0.01 0.00 -0.02 0.01 5 1 -0.08 -0.04 0.03 -0.45 -0.31 0.14 0.02 0.00 0.00 6 6 0.01 0.00 -0.01 -0.01 -0.04 0.01 0.00 0.02 -0.01 7 1 0.08 -0.04 0.03 0.45 -0.31 0.14 0.02 0.00 0.00 8 6 0.00 0.02 -0.03 0.06 0.11 0.01 -0.04 -0.03 -0.03 9 1 0.00 -0.30 -0.02 -0.18 0.11 0.00 0.41 0.07 -0.02 10 1 0.03 -0.20 0.03 0.01 0.25 -0.07 0.10 0.11 0.40 11 6 0.00 -0.01 0.02 0.19 -0.08 -0.03 -0.01 -0.04 -0.01 12 1 -0.39 0.34 0.08 -0.01 -0.01 0.02 0.06 0.25 -0.08 13 1 -0.22 0.15 0.11 0.02 -0.03 -0.05 0.07 0.12 0.23 14 6 0.00 -0.01 0.02 -0.19 -0.08 -0.03 -0.01 0.04 0.01 15 1 0.22 0.15 0.11 -0.02 -0.03 -0.05 0.07 -0.12 -0.23 16 1 0.39 0.34 0.08 0.01 -0.01 0.02 0.06 -0.25 0.08 25 26 27 A A A Frequencies -- 1277.9468 1281.1606 1287.8746 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9095 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 2 1 0.28 0.02 0.02 0.49 -0.02 0.03 0.02 0.01 0.00 3 1 0.06 0.01 -0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 8 6 -0.03 -0.01 -0.02 0.04 -0.01 0.03 0.00 0.01 0.01 9 1 0.28 -0.02 -0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 10 1 0.06 -0.01 0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 11 6 0.03 0.05 0.01 -0.04 0.02 0.01 -0.02 -0.05 -0.02 12 1 -0.17 -0.35 0.15 -0.03 -0.01 0.01 0.29 0.36 -0.19 13 1 -0.14 -0.16 -0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 14 6 0.03 -0.05 -0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 15 1 -0.14 0.16 0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 16 1 -0.17 0.35 -0.15 0.02 -0.01 0.01 -0.29 0.36 -0.19 28 29 30 A A A Frequencies -- 1300.5482 1322.9227 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3788 5.1778 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.16 0.01 -0.02 -0.02 0.01 0.04 0.15 -0.02 2 1 0.12 0.34 0.01 0.02 -0.14 0.01 -0.04 -0.27 -0.01 3 1 0.05 0.41 -0.12 -0.01 -0.19 -0.02 0.00 -0.41 0.01 4 6 -0.02 0.03 0.00 0.08 0.10 -0.04 0.00 -0.05 0.01 5 1 0.19 0.13 -0.07 -0.43 -0.24 0.10 -0.14 -0.12 0.07 6 6 -0.02 -0.03 0.00 0.08 -0.10 0.04 0.00 -0.05 0.01 7 1 0.19 -0.13 0.07 -0.43 0.24 -0.10 0.14 -0.12 0.07 8 6 0.00 0.16 -0.01 -0.02 0.02 -0.01 -0.04 0.15 -0.02 9 1 0.12 -0.34 -0.01 0.02 0.14 -0.01 0.04 -0.27 -0.01 10 1 0.05 -0.41 0.12 -0.01 0.19 0.02 0.00 -0.41 0.01 11 6 -0.04 0.08 0.01 -0.06 0.06 0.02 -0.08 0.00 0.01 12 1 0.22 -0.03 -0.07 0.28 -0.12 -0.07 0.17 -0.15 -0.03 13 1 0.16 0.02 0.09 0.24 -0.12 -0.01 0.26 -0.23 -0.13 14 6 -0.04 -0.08 -0.01 -0.06 -0.06 -0.02 0.08 0.00 0.01 15 1 0.16 -0.02 -0.09 0.24 0.12 0.01 -0.26 -0.23 -0.13 16 1 0.22 0.03 0.07 0.28 0.12 0.07 -0.17 -0.15 -0.03 31 32 33 A A A Frequencies -- 1358.4529 1786.2606 2655.9740 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8542 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.09 -0.02 -0.05 -0.02 0.01 -0.01 0.00 -0.02 2 1 -0.01 -0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 0.28 3 1 0.03 -0.18 -0.02 -0.01 -0.21 0.11 0.19 -0.01 0.04 4 6 -0.06 -0.10 0.04 0.59 0.06 -0.03 0.00 0.00 0.00 5 1 0.27 0.14 -0.05 0.12 -0.24 0.09 -0.01 0.01 -0.01 6 6 -0.06 0.10 -0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 7 1 0.27 -0.14 0.05 -0.12 -0.24 0.09 -0.01 -0.02 0.01 8 6 0.06 -0.09 0.02 0.05 -0.02 0.01 -0.01 0.00 0.02 9 1 -0.01 0.11 0.00 0.00 -0.07 -0.03 -0.01 0.00 -0.28 10 1 0.03 0.18 0.02 0.01 -0.21 0.11 0.19 0.01 -0.04 11 6 -0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 12 1 0.32 -0.17 -0.07 -0.01 0.01 0.00 -0.15 -0.10 -0.42 13 1 0.35 -0.23 -0.10 -0.02 0.01 0.01 0.15 0.33 -0.22 14 6 -0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 15 1 0.35 0.23 0.10 0.02 0.01 0.01 0.15 -0.33 0.22 16 1 0.32 0.18 0.07 0.01 0.01 0.00 -0.15 0.10 0.42 34 35 36 A A A Frequencies -- 2667.1397 2675.5285 2688.3133 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1255 94.2645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 2 1 -0.03 0.00 0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 3 1 0.37 -0.01 0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 8 6 0.03 0.00 -0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 9 1 0.03 0.00 0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 10 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 11 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 12 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 0.15 0.10 0.39 13 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 14 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 15 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 16 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 37 38 39 A A A Frequencies -- 2739.9556 2741.0032 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6545 43.8259 35.2428 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 -0.04 0.00 0.02 0.01 -0.01 -0.01 2 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 3 1 -0.11 0.01 -0.03 0.50 -0.01 0.16 -0.12 0.00 -0.04 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.01 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.01 -0.01 8 6 0.01 -0.01 0.00 -0.04 0.00 -0.02 -0.01 -0.01 -0.01 9 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 10 1 -0.11 -0.01 0.03 0.51 0.02 -0.16 0.12 0.00 -0.04 11 6 0.03 0.03 0.01 0.00 0.01 0.01 -0.02 -0.03 -0.01 12 1 -0.15 -0.08 -0.45 -0.03 -0.02 -0.09 0.15 0.08 0.45 13 1 -0.16 -0.38 0.29 -0.02 -0.04 0.04 0.15 0.35 -0.27 14 6 0.03 -0.03 -0.01 0.00 -0.01 -0.01 0.02 -0.03 -0.01 15 1 -0.16 0.38 -0.29 -0.02 0.05 -0.04 -0.15 0.35 -0.27 16 1 -0.15 0.08 0.45 -0.03 0.02 0.09 -0.15 0.08 0.45 40 41 42 A A A Frequencies -- 2742.4812 2755.2097 2768.3262 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2208 73.0371 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 0.00 2 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 3 1 0.50 -0.01 0.15 0.01 0.00 0.00 -0.07 0.00 -0.02 4 6 0.00 -0.01 0.00 -0.03 0.04 -0.02 0.03 -0.04 0.02 5 1 -0.03 0.04 -0.02 0.39 -0.54 0.22 -0.39 0.54 -0.22 6 6 0.00 -0.01 0.00 -0.03 -0.04 0.02 -0.03 -0.04 0.02 7 1 0.03 0.04 -0.02 0.39 0.54 -0.22 0.39 0.54 -0.22 8 6 0.03 0.00 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 9 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 10 1 -0.49 -0.02 0.15 0.01 0.00 0.00 0.07 0.00 -0.02 11 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 13 1 0.05 0.13 -0.10 0.00 -0.01 0.00 -0.01 -0.01 0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.05 0.13 -0.10 0.00 0.01 0.00 0.01 -0.01 0.01 16 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58144 392.26211 699.44788 X -0.00438 0.99999 0.00000 Y 0.99999 0.00438 -0.00316 Z 0.00316 0.00001 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22119 0.22081 0.12383 Rotational constants (GHZ): 4.60885 4.60086 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.5 (Joules/Mol) 84.91718 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 244.78 527.93 649.88 730.55 979.29 (Kelvin) 1074.22 1117.67 1310.25 1313.64 1351.42 1420.66 1423.63 1509.03 1546.96 1608.12 1644.72 1665.87 1675.13 1688.18 1693.57 1785.08 1810.67 1831.09 1838.68 1843.30 1852.96 1871.20 1903.39 1927.95 1954.51 2570.03 3821.35 3837.41 3849.48 3867.88 3942.18 3943.69 3944.56 3945.81 3964.13 3983.00 Zero-point correction= 0.135324 (Hartree/Particle) Thermal correction to Energy= 0.140414 Thermal correction to Enthalpy= 0.141358 Thermal correction to Gibbs Free Energy= 0.106964 Sum of electronic and zero-point Energies= 0.133544 Sum of electronic and thermal Energies= 0.138633 Sum of electronic and thermal Enthalpies= 0.139577 Sum of electronic and thermal Free Energies= 0.105183 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 88.111 20.065 72.388 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.177 Vibrational 86.333 14.103 7.082 Vibration 1 0.625 1.879 2.434 Vibration 2 0.740 1.540 1.093 Vibration 3 0.810 1.357 0.791 Vibration 4 0.863 1.233 0.639 Q Log10(Q) Ln(Q) Total Bot 0.631272D-49 -49.199784 -113.286689 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184075D-61 -61.735004 -142.150101 Vib (Bot) 1 0.118448D+01 0.073527 0.169303 Vib (Bot) 2 0.497205D+00 -0.303465 -0.698753 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323330D+01 0.509645 1.173502 Vib (V=0) 1 0.178569D+01 0.251805 0.579803 Vib (V=0) 2 0.120513D+01 0.081035 0.186590 Vib (V=0) 3 0.112749D+01 0.052113 0.119994 Vib (V=0) 4 0.109442D+01 0.039182 0.090220 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.117334D+06 5.069423 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017510 0.000095240 -0.000000397 2 1 -0.000019074 0.000004981 0.000014240 3 1 0.000002404 -0.000051371 -0.000024195 4 6 0.000050487 0.000060825 0.000013072 5 1 -0.000024769 -0.000017022 -0.000001885 6 6 0.000050539 -0.000060955 0.000013327 7 1 -0.000024814 0.000017136 -0.000001899 8 6 0.000017343 -0.000095298 -0.000000722 9 1 -0.000019115 -0.000004910 0.000014328 10 1 0.000002475 0.000051321 -0.000024251 11 6 -0.000037753 0.000025054 0.000007914 12 1 0.000002292 -0.000003548 -0.000015746 13 1 0.000008993 0.000004307 0.000006865 14 6 -0.000037851 -0.000024994 0.000008126 15 1 0.000008888 -0.000004340 0.000006956 16 1 0.000002444 0.000003573 -0.000015734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095298 RMS 0.000031009 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067860 RMS 0.000016197 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 --- -0.00009 0.00257 0.00759 0.01584 0.01699 Eigenvalues --- 0.02802 0.03003 0.03091 0.03261 0.03348 Eigenvalues --- 0.03451 0.03783 0.04395 0.06535 0.06653 Eigenvalues --- 0.07174 0.07498 0.07620 0.08535 0.09236 Eigenvalues --- 0.10095 0.10405 0.10470 0.14232 0.15534 Eigenvalues --- 0.16529 0.24311 0.24744 0.25319 0.25329 Eigenvalues --- 0.25404 0.25425 0.26118 0.27132 0.27487 Eigenvalues --- 0.27925 0.33252 0.34589 0.35932 0.37468 Eigenvalues --- 0.43486 0.71418 Eigenvalue 1 is -9.46D-05 should be greater than 0.000000 Eigenvector: D40 D43 D39 D37 D38 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D42 D36 D41 D35 D31 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16987 Angle between quadratic step and forces= 70.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00017529 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09925 0.00002 0.00000 0.00006 0.00006 2.09931 R2 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R3 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R4 2.91023 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R5 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R6 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R7 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R8 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R9 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R10 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R11 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R12 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08960 R14 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R15 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R16 2.09309 0.00002 0.00000 0.00007 0.00007 2.09317 A1 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 A2 1.89651 -0.00001 0.00000 -0.00014 -0.00014 1.89637 A3 1.91131 0.00001 0.00000 0.00020 0.00020 1.91151 A4 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93873 A5 1.91287 -0.00001 0.00000 -0.00008 -0.00008 1.91278 A6 1.95122 0.00001 0.00000 0.00002 0.00002 1.95124 A7 2.04007 0.00000 0.00000 0.00001 0.00001 2.04007 A8 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09096 A9 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A10 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A11 2.09103 0.00000 0.00000 -0.00003 -0.00003 2.09100 A12 2.04005 0.00000 0.00000 0.00000 0.00000 2.04005 A13 1.89648 -0.00001 0.00000 -0.00017 -0.00017 1.89631 A14 1.93875 0.00000 0.00000 -0.00005 -0.00005 1.93870 A15 1.95129 0.00001 0.00000 0.00009 0.00009 1.95138 A16 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A17 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A18 1.91285 -0.00001 0.00000 -0.00010 -0.00010 1.91276 A19 1.89399 0.00000 0.00000 0.00000 0.00000 1.89399 A20 1.90172 0.00001 0.00000 0.00008 0.00008 1.90179 A21 2.00238 -0.00001 0.00000 -0.00004 -0.00004 2.00234 A22 1.84890 0.00000 0.00000 0.00000 0.00000 1.84891 A23 1.89689 0.00001 0.00000 0.00002 0.00002 1.89691 A24 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91364 A25 2.00241 -0.00001 0.00000 -0.00001 -0.00001 2.00240 A26 1.90170 0.00001 0.00000 0.00006 0.00006 1.90175 A27 1.89400 0.00000 0.00000 0.00001 0.00001 1.89401 A28 1.91368 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A29 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A30 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 D1 -1.75180 0.00001 0.00000 0.00034 0.00034 -1.75145 D2 1.38619 0.00000 0.00000 0.00009 0.00009 1.38628 D3 0.27708 0.00000 0.00000 0.00030 0.00030 0.27738 D4 -2.86812 0.00000 0.00000 0.00004 0.00004 -2.86807 D5 2.41992 0.00000 0.00000 0.00018 0.00018 2.42010 D6 -0.72527 -0.00001 0.00000 -0.00008 -0.00008 -0.72535 D7 2.74194 0.00001 0.00000 0.00032 0.00032 2.74225 D8 0.73636 0.00000 0.00000 0.00027 0.00027 0.73664 D9 -1.41633 0.00001 0.00000 0.00031 0.00031 -1.41602 D10 0.71912 0.00000 0.00000 0.00019 0.00019 0.71931 D11 -1.28645 -0.00001 0.00000 0.00015 0.00015 -1.28630 D12 2.84404 0.00000 0.00000 0.00019 0.00019 2.84423 D13 -1.43840 0.00000 0.00000 0.00028 0.00028 -1.43811 D14 2.83922 0.00000 0.00000 0.00024 0.00024 2.83946 D15 0.68652 0.00001 0.00000 0.00028 0.00028 0.68680 D16 -3.13775 0.00001 0.00000 0.00027 0.00027 -3.13748 D17 -0.00004 0.00000 0.00000 -0.00004 -0.00004 -0.00009 D18 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 D19 3.13770 -0.00001 0.00000 -0.00031 -0.00031 3.13739 D20 -1.38629 0.00000 0.00000 -0.00019 -0.00019 -1.38647 D21 2.86806 0.00000 0.00000 -0.00011 -0.00011 2.86795 D22 0.72518 0.00001 0.00000 -0.00001 -0.00001 0.72517 D23 1.75166 -0.00001 0.00000 -0.00048 -0.00048 1.75118 D24 -0.27718 0.00000 0.00000 -0.00040 -0.00040 -0.27758 D25 -2.42005 0.00000 0.00000 -0.00030 -0.00030 -2.42036 D26 -0.68604 -0.00001 0.00000 0.00020 0.00020 -0.68583 D27 -2.83873 0.00000 0.00000 0.00024 0.00024 -2.83849 D28 1.43889 0.00000 0.00000 0.00021 0.00021 1.43910 D29 1.41682 -0.00001 0.00000 0.00017 0.00017 1.41699 D30 -0.73588 0.00000 0.00000 0.00020 0.00020 -0.73567 D31 -2.74144 -0.00001 0.00000 0.00017 0.00017 -2.74126 D32 -2.84358 0.00000 0.00000 0.00027 0.00027 -2.84331 D33 1.28691 0.00001 0.00000 0.00031 0.00031 1.28721 D34 -0.71865 0.00000 0.00000 0.00028 0.00028 -0.71838 D35 -0.00033 0.00000 0.00000 -0.00033 -0.00033 -0.00066 D36 2.14594 0.00000 0.00000 -0.00031 -0.00031 2.14563 D37 -2.12369 0.00000 0.00000 -0.00034 -0.00034 -2.12403 D38 2.12301 0.00000 0.00000 -0.00034 -0.00034 2.12266 D39 -2.01391 0.00000 0.00000 -0.00032 -0.00032 -2.01423 D40 -0.00035 0.00000 0.00000 -0.00035 -0.00035 -0.00070 D41 -2.14661 0.00000 0.00000 -0.00036 -0.00036 -2.14697 D42 -0.00034 0.00000 0.00000 -0.00034 -0.00034 -0.00068 D43 2.01321 0.00000 0.00000 -0.00037 -0.00037 2.01285 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000579 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-4.883410D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1109 -DE/DX = 0.0 ! ! R2 R(1,3) 1.106 -DE/DX = 0.0001 ! ! 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) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,8) 1.5003 -DE/DX = 0.0 ! ! R9 R(8,9) 1.1109 -DE/DX = 0.0 ! ! R10 R(8,10) 1.106 -DE/DX = 0.0001 ! ! R11 R(8,14) 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) 106.0111 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.6621 -DE/DX = 0.0 ! ! A3 A(2,1,11) 109.5097 -DE/DX = 0.0 ! ! A4 A(3,1,4) 111.0829 -DE/DX = 0.0 ! ! A5 A(3,1,11) 109.5992 -DE/DX = 0.0 ! ! A6 A(4,1,11) 111.7967 -DE/DX = 0.0 ! ! A7 A(1,4,5) 116.8871 -DE/DX = 0.0 ! ! A8 A(1,4,6) 119.8063 -DE/DX = 0.0 ! ! A9 A(5,4,6) 123.3062 -DE/DX = 0.0 ! ! A10 A(4,6,7) 123.3058 -DE/DX = 0.0 ! ! A11 A(4,6,8) 119.8074 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.8864 -DE/DX = 0.0 ! ! A13 A(6,8,9) 108.6605 -DE/DX = 0.0 ! ! A14 A(6,8,10) 111.0822 -DE/DX = 0.0 ! ! A15 A(6,8,14) 111.8008 -DE/DX = 0.0 ! ! A16 A(9,8,10) 106.0107 -DE/DX = 0.0 ! ! A17 A(9,8,14) 109.5088 -DE/DX = 0.0 ! ! A18 A(10,8,14) 109.5984 -DE/DX = 0.0 ! ! A19 A(1,11,12) 108.5178 -DE/DX = 0.0 ! ! A20 A(1,11,13) 108.9605 -DE/DX = 0.0 ! ! A21 A(1,11,14) 114.7281 -DE/DX = 0.0 ! ! A22 A(12,11,13) 105.9344 -DE/DX = 0.0 ! ! A23 A(12,11,14) 108.6838 -DE/DX = 0.0 ! ! A24 A(13,11,14) 109.6462 -DE/DX = 0.0 ! ! A25 A(8,14,11) 114.7297 -DE/DX = 0.0 ! ! A26 A(8,14,15) 108.9593 -DE/DX = 0.0 ! ! A27 A(8,14,16) 108.5182 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.646 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.6832 -DE/DX = 0.0 ! ! A30 A(15,14,16) 105.9341 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -100.3706 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 79.4229 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 15.8754 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -164.3311 -DE/DX = 0.0 ! ! D5 D(11,1,4,5) 138.6514 -DE/DX = 0.0 ! ! D6 D(11,1,4,6) -41.555 -DE/DX = 0.0 ! ! D7 D(2,1,11,12) 157.1014 -DE/DX = 0.0 ! ! D8 D(2,1,11,13) 42.1905 -DE/DX = 0.0 ! ! D9 D(2,1,11,14) -81.1498 -DE/DX = 0.0 ! ! D10 D(3,1,11,12) 41.2028 -DE/DX = 0.0 ! ! D11 D(3,1,11,13) -73.7081 -DE/DX = 0.0 ! ! D12 D(3,1,11,14) 162.9516 -DE/DX = 0.0 ! ! D13 D(4,1,11,12) -82.414 -DE/DX = 0.0 ! ! D14 D(4,1,11,13) 162.6751 -DE/DX = 0.0 ! ! D15 D(4,1,11,14) 39.3348 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -179.7798 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) -0.0026 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) -0.0001 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 179.7771 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) -79.4284 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) 164.3275 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) 41.5499 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) 100.3629 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -15.8812 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) -138.6588 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) -39.307 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -162.6474 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 82.4425 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) 81.1776 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -42.1627 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) -157.0729 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) -162.9252 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) 73.7344 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -41.1758 -DE/DX = 0.0 ! ! D35 D(1,11,14,8) -0.0191 -DE/DX = 0.0 ! ! D36 D(1,11,14,15) 122.9531 -DE/DX = 0.0 ! ! D37 D(1,11,14,16) -121.6787 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) 121.6393 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) -115.3885 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) -0.0203 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) -122.9917 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) -0.0195 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) 115.3487 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-265|Freq|RPM6|ZDO|C6H10|SR2815|20-Feb-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.0906188514,-1.4145326823,0.3176982034|H,-0.1 769486633,-1.4234858557,1.4251802815|H,-0.1039739328,-2.4744228565,0.0 021033855|C,-1.2620101972,-0.6678308342,-0.2491371072|H,-2.0798106069, -1.2625916286,-0.6405276192|C,-1.2609309014,0.6698244515,-0.2491797282 |H,-2.0777734867,1.2658742615,-0.6406122113|C,-0.0883736315,1.41469416 71,0.3176543321|H,-0.1748169979,1.4239343297,1.4251271936|H,-0.0999979 321,2.4745654236,0.0019229994|C,1.2483927089,-0.7713811635,-0.08862030 47|H,1.5155568442,-1.1262788974,-1.1032566933|H,2.0442181006,-1.143907 5172,0.5826169933|C,1.2496819176,0.769377957,-0.0883990965|H,2.0459021 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,0.00006096,-0.00001333,0.00002481,-0.00001714,0.00000190,-0.00001734, 0.00009530,0.00000072,0.00001911,0.00000491,-0.00001433,-0.00000247,-0 .00005132,0.00002425,0.00003775,-0.00002505,-0.00000791,-0.00000229,0. 00000355,0.00001575,-0.00000899,-0.00000431,-0.00000686,0.00003785,0.0 0002499,-0.00000813,-0.00000889,0.00000434,-0.00000696,-0.00000244,-0. 00000357,0.00001573|||@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 11:02:50 2018.