Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8876. 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_ optimisedPRODUCT.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 -0.4065 0.91463 0. H -1.20786 1.28718 0.66447 H -0.66365 1.27072 -1.01686 C -0.4058 -0.62627 -0.00009 H -1.20691 -0.99963 0.66422 H -0.66248 -0.98248 -1.01703 C 2.10049 -0.52364 -0.16452 H 2.91081 -1.12077 -0.5673 C 2.0999 0.8142 -0.16453 H 2.90969 1.41204 -0.56733 C 0.93117 1.55326 0.41907 C 0.9324 -1.26371 0.41908 H 0.94404 2.61925 0.124 H 1.01801 1.54027 1.52684 H 1.01918 -1.2506 1.52685 H 0.94623 -2.3297 0.12406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 estimate D2E/DX2 ! ! R2 R(1,3) 1.1077 estimate D2E/DX2 ! ! R3 R(1,4) 1.5409 estimate D2E/DX2 ! ! R4 R(1,11) 1.5404 estimate D2E/DX2 ! ! R5 R(4,5) 1.1057 estimate D2E/DX2 ! ! R6 R(4,6) 1.1077 estimate D2E/DX2 ! ! R7 R(4,12) 1.5404 estimate D2E/DX2 ! ! R8 R(7,8) 1.0842 estimate D2E/DX2 ! ! R9 R(7,9) 1.3378 estimate D2E/DX2 ! ! R10 R(7,12) 1.5009 estimate D2E/DX2 ! ! R11 R(9,10) 1.0842 estimate D2E/DX2 ! ! R12 R(9,11) 1.5009 estimate D2E/DX2 ! ! R13 R(11,13) 1.1062 estimate D2E/DX2 ! ! R14 R(11,14) 1.1112 estimate D2E/DX2 ! ! R15 R(12,15) 1.1112 estimate D2E/DX2 ! ! R16 R(12,16) 1.1062 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.9693 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.7133 estimate D2E/DX2 ! ! A3 A(2,1,11) 109.0386 estimate D2E/DX2 ! ! A4 A(3,1,4) 108.7553 estimate D2E/DX2 ! ! A5 A(3,1,11) 108.5463 estimate D2E/DX2 ! ! A6 A(4,1,11) 114.4692 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.7133 estimate D2E/DX2 ! ! A8 A(1,4,6) 108.7556 estimate D2E/DX2 ! ! A9 A(1,4,12) 114.4685 estimate D2E/DX2 ! ! A10 A(5,4,6) 105.9693 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.0391 estimate D2E/DX2 ! ! A12 A(6,4,12) 108.5461 estimate D2E/DX2 ! ! A13 A(8,7,9) 123.4426 estimate D2E/DX2 ! ! A14 A(8,7,12) 117.0363 estimate D2E/DX2 ! ! A15 A(9,7,12) 119.521 estimate D2E/DX2 ! ! A16 A(7,9,10) 123.4424 estimate D2E/DX2 ! ! A17 A(7,9,11) 119.5215 estimate D2E/DX2 ! ! A18 A(10,9,11) 117.036 estimate D2E/DX2 ! ! A19 A(1,11,9) 111.4861 estimate D2E/DX2 ! ! A20 A(1,11,13) 109.6981 estimate D2E/DX2 ! ! A21 A(1,11,14) 109.525 estimate D2E/DX2 ! ! A22 A(9,11,13) 111.2076 estimate D2E/DX2 ! ! A23 A(9,11,14) 108.7242 estimate D2E/DX2 ! ! A24 A(13,11,14) 106.0378 estimate D2E/DX2 ! ! A25 A(4,12,7) 111.4844 estimate D2E/DX2 ! ! A26 A(4,12,15) 109.5253 estimate D2E/DX2 ! ! A27 A(4,12,16) 109.6984 estimate D2E/DX2 ! ! A28 A(7,12,15) 108.7249 estimate D2E/DX2 ! ! A29 A(7,12,16) 111.2079 estimate D2E/DX2 ! ! A30 A(15,12,16) 106.0379 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0079 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 115.4951 estimate D2E/DX2 ! ! D3 D(2,1,4,12) -122.9328 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -115.4792 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 0.0081 estimate D2E/DX2 ! ! D6 D(3,1,4,12) 121.5802 estimate D2E/DX2 ! ! D7 D(11,1,4,5) 122.9482 estimate D2E/DX2 ! ! D8 D(11,1,4,6) -121.5645 estimate D2E/DX2 ! ! D9 D(11,1,4,12) 0.0076 estimate D2E/DX2 ! ! D10 D(2,1,11,9) 163.7533 estimate D2E/DX2 ! ! D11 D(2,1,11,13) -72.6149 estimate D2E/DX2 ! ! D12 D(2,1,11,14) 43.3807 estimate D2E/DX2 ! ! D13 D(3,1,11,9) -81.2379 estimate D2E/DX2 ! ! D14 D(3,1,11,13) 42.3939 estimate D2E/DX2 ! ! D15 D(3,1,11,14) 158.3895 estimate D2E/DX2 ! ! D16 D(4,1,11,9) 40.4493 estimate D2E/DX2 ! ! D17 D(4,1,11,13) 164.0811 estimate D2E/DX2 ! ! D18 D(4,1,11,14) -79.9233 estimate D2E/DX2 ! ! D19 D(1,4,12,7) -40.4603 estimate D2E/DX2 ! ! D20 D(1,4,12,15) 79.9123 estimate D2E/DX2 ! ! D21 D(1,4,12,16) -164.0916 estimate D2E/DX2 ! ! D22 D(5,4,12,7) -163.7644 estimate D2E/DX2 ! ! D23 D(5,4,12,15) -43.3918 estimate D2E/DX2 ! ! D24 D(5,4,12,16) 72.6043 estimate D2E/DX2 ! ! D25 D(6,4,12,7) 81.2265 estimate D2E/DX2 ! ! D26 D(6,4,12,15) -158.4008 estimate D2E/DX2 ! ! D27 D(6,4,12,16) -42.4047 estimate D2E/DX2 ! ! D28 D(8,7,9,10) 0.0001 estimate D2E/DX2 ! ! D29 D(8,7,9,11) -179.8965 estimate D2E/DX2 ! ! D30 D(12,7,9,10) 179.8977 estimate D2E/DX2 ! ! D31 D(12,7,9,11) 0.001 estimate D2E/DX2 ! ! D32 D(8,7,12,4) -137.354 estimate D2E/DX2 ! ! D33 D(8,7,12,15) 101.8042 estimate D2E/DX2 ! ! D34 D(8,7,12,16) -14.5831 estimate D2E/DX2 ! ! D35 D(9,7,12,4) 42.7419 estimate D2E/DX2 ! ! D36 D(9,7,12,15) -78.0999 estimate D2E/DX2 ! ! D37 D(9,7,12,16) 165.5128 estimate D2E/DX2 ! ! D38 D(7,9,11,1) -42.74 estimate D2E/DX2 ! ! D39 D(7,9,11,13) -165.5115 estimate D2E/DX2 ! ! D40 D(7,9,11,14) 78.102 estimate D2E/DX2 ! ! D41 D(10,9,11,1) 137.3569 estimate D2E/DX2 ! ! D42 D(10,9,11,13) 14.5854 estimate D2E/DX2 ! ! D43 D(10,9,11,14) -101.8012 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 -0.406504 0.914634 0.000000 2 1 0 -1.207857 1.287182 0.664467 3 1 0 -0.663652 1.270723 -1.016857 4 6 0 -0.405803 -0.626272 -0.000093 5 1 0 -1.206907 -0.999630 0.664218 6 1 0 -0.662483 -0.982477 -1.017028 7 6 0 2.100489 -0.523640 -0.164518 8 1 0 2.910808 -1.120771 -0.567304 9 6 0 2.099896 0.814198 -0.164531 10 1 0 2.909688 1.412037 -0.567331 11 6 0 0.931173 1.553257 0.419069 12 6 0 0.932405 -1.263712 0.419078 13 1 0 0.944044 2.619248 0.123998 14 1 0 1.018011 1.540273 1.526841 15 1 0 1.019180 -1.250600 1.526853 16 1 0 0.946226 -2.329704 0.124055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105656 0.000000 3 H 1.107665 1.767281 0.000000 4 C 1.540906 2.178586 2.167691 0.000000 5 H 2.178586 2.286812 2.876742 1.105655 0.000000 6 H 2.167695 2.876840 2.253200 1.107666 1.767280 7 C 2.894946 3.861534 3.403924 2.513776 3.442708 8 H 3.933099 4.927362 4.324131 3.400907 4.299639 9 C 2.513802 3.442700 2.927810 2.894913 3.861573 10 H 3.400942 4.299662 3.604276 3.933058 4.927393 11 C 1.540402 2.169439 2.164527 2.591052 3.338969 12 C 2.591041 3.338862 3.321546 1.540401 2.169444 13 H 2.178317 2.587892 2.388463 3.517227 4.244373 14 H 2.179888 2.400465 3.061217 3.008769 3.485037 15 H 3.008670 3.484787 3.957203 2.179891 2.400539 16 H 3.517243 4.244288 4.105662 2.178319 2.587828 6 7 8 9 10 6 H 0.000000 7 C 2.927682 0.000000 8 H 3.604134 1.084167 0.000000 9 C 3.403752 1.337838 2.136331 0.000000 10 H 4.323925 2.136330 2.532808 1.084169 0.000000 11 C 3.321455 2.453849 3.470203 1.500903 2.215276 12 C 2.164523 1.500903 2.215279 2.453843 3.470199 13 H 4.105520 3.361302 4.281799 2.162741 2.408122 14 H 3.957221 2.879616 3.879340 2.135041 2.824968 15 H 3.061243 2.135049 2.824997 2.879604 3.879338 16 H 2.388522 2.162745 2.408128 3.361303 4.281801 11 12 13 14 15 11 C 0.000000 12 C 2.816969 0.000000 13 H 1.106151 3.894173 0.000000 14 H 1.111246 3.016090 1.771335 0.000000 15 H 3.016048 1.111246 4.116961 2.790873 0.000000 16 H 3.894181 1.106150 4.948952 4.116999 1.771336 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770653 -1.212129 -0.180974 2 1 0 -1.143700 -2.056556 0.427510 3 1 0 -1.126876 -1.399369 -1.212948 4 6 0 0.770253 -1.212356 -0.181050 5 1 0 1.143112 -2.056975 0.427281 6 1 0 1.126325 -1.399555 -1.213084 7 6 0 0.669142 1.299378 -0.174785 8 1 0 1.266772 2.134832 -0.521589 9 6 0 -0.668696 1.299597 -0.174811 10 1 0 -1.266036 2.135250 -0.521641 11 6 0 -1.408475 0.094366 0.328037 12 6 0 1.408495 0.093889 0.328074 13 1 0 -2.474451 0.127903 0.034544 14 1 0 -1.395462 0.105720 1.439149 15 1 0 1.395411 0.105196 1.439185 16 1 0 2.474501 0.127080 0.034651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174364 4.6014136 2.5921999 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 146.5309614372 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) = -0.175960875271E-02 A.U. after 12 cycles NFock= 11 Conv=0.26D-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 4.243538 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877754 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871629 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243537 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877755 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871627 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156310 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865392 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156308 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865392 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254888 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254887 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871403 0.000000 0.000000 0.000000 14 H 0.000000 0.859088 0.000000 0.000000 15 H 0.000000 0.000000 0.859087 0.000000 16 H 0.000000 0.000000 0.000000 0.871403 Mulliken charges: 1 1 C -0.243538 2 H 0.122246 3 H 0.128371 4 C -0.243537 5 H 0.122245 6 H 0.128373 7 C -0.156310 8 H 0.134608 9 C -0.156308 10 H 0.134608 11 C -0.254888 12 C -0.254887 13 H 0.128597 14 H 0.140912 15 H 0.140913 16 H 0.128597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007078 4 C 0.007081 7 C -0.021702 9 C -0.021700 11 C 0.014621 12 C 0.014622 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465309614372D+02 E-N=-2.511310128525D+02 KE=-2.116453248466D+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 0.000001193 0.000068462 0.000115803 2 1 0.000051983 -0.000013429 -0.000005034 3 1 -0.000008381 -0.000016713 0.000080619 4 6 0.000001575 -0.000068613 0.000115849 5 1 0.000051918 0.000013373 -0.000004823 6 1 -0.000008339 0.000016754 0.000080553 7 6 0.000011046 -0.000092587 0.000175902 8 1 -0.000054978 0.000036356 0.000072180 9 6 0.000011588 0.000093035 0.000175628 10 1 -0.000055349 -0.000036671 0.000072392 11 6 0.000016714 0.000211885 -0.000190692 12 6 0.000016437 -0.000211972 -0.000190508 13 1 -0.000001728 -0.000219921 -0.000015085 14 1 -0.000015899 0.000075316 -0.000233715 15 1 -0.000015854 -0.000075292 -0.000233980 16 1 -0.000001925 0.000220017 -0.000015089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233980 RMS 0.000105641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235376 RMS 0.000076909 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 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35495 Eigenvalues --- 0.35495 0.55100 RFO step: Lambda=-1.74339588D-05 EMin= 2.82117238D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00573618 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 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R2 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R3 2.91189 0.00008 0.00000 0.00025 0.00025 2.91214 R4 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R5 2.08939 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R6 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R7 2.91094 -0.00008 0.00000 -0.00027 -0.00027 2.91066 R8 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R9 2.52815 0.00008 0.00000 0.00016 0.00016 2.52830 R10 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R11 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R12 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83594 R13 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R14 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R15 2.09995 -0.00024 0.00000 -0.00072 -0.00072 2.09923 R16 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 A1 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A2 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91460 A3 1.90308 -0.00003 0.00000 -0.00067 -0.00066 1.90242 A4 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89758 A5 1.89449 0.00002 0.00000 -0.00029 -0.00028 1.89421 A6 1.99786 0.00002 0.00000 0.00199 0.00197 1.99984 A7 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A8 1.89814 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A9 1.99785 0.00002 0.00000 0.00199 0.00197 1.99982 A10 1.84951 0.00000 0.00000 -0.00039 -0.00039 1.84912 A11 1.90309 -0.00003 0.00000 -0.00067 -0.00066 1.90243 A12 1.89449 0.00002 0.00000 -0.00028 -0.00028 1.89421 A13 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A14 2.04267 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A15 2.08604 0.00003 0.00000 0.00218 0.00216 2.08820 A16 2.15448 0.00000 0.00000 -0.00099 -0.00099 2.15349 A17 2.08604 0.00003 0.00000 0.00218 0.00216 2.08821 A18 2.04266 -0.00003 0.00000 -0.00118 -0.00117 2.04149 A19 1.94580 0.00007 0.00000 0.00220 0.00219 1.94799 A20 1.91459 0.00002 0.00000 -0.00032 -0.00031 1.91428 A21 1.91157 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A22 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A23 1.89760 -0.00006 0.00000 -0.00040 -0.00040 1.89720 A24 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A25 1.94577 0.00007 0.00000 0.00220 0.00219 1.94796 A26 1.91158 -0.00006 0.00000 -0.00063 -0.00062 1.91095 A27 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A28 1.89761 -0.00006 0.00000 -0.00040 -0.00040 1.89721 A29 1.94094 0.00001 0.00000 -0.00060 -0.00059 1.94035 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 D1 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D2 2.01577 0.00000 0.00000 -0.00092 -0.00092 2.01485 D3 -2.14558 -0.00002 0.00000 -0.00036 -0.00036 -2.14594 D4 -2.01549 0.00000 0.00000 0.00092 0.00092 -2.01457 D5 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D6 2.12197 -0.00002 0.00000 0.00057 0.00056 2.12254 D7 2.14585 0.00002 0.00000 0.00036 0.00036 2.14621 D8 -2.12170 0.00002 0.00000 -0.00056 -0.00056 -2.12226 D9 0.00013 0.00000 0.00000 0.00000 0.00000 0.00013 D10 2.85803 -0.00008 0.00000 -0.00772 -0.00772 2.85031 D11 -1.26737 0.00000 0.00000 -0.00718 -0.00718 -1.27455 D12 0.75714 -0.00001 0.00000 -0.00821 -0.00821 0.74893 D13 -1.41787 -0.00008 0.00000 -0.00869 -0.00869 -1.42656 D14 0.73991 -0.00001 0.00000 -0.00815 -0.00815 0.73176 D15 2.76442 -0.00002 0.00000 -0.00918 -0.00918 2.75524 D16 0.70597 -0.00015 0.00000 -0.00828 -0.00828 0.69769 D17 2.86376 -0.00007 0.00000 -0.00774 -0.00775 2.85601 D18 -1.39493 -0.00008 0.00000 -0.00877 -0.00877 -1.40370 D19 -0.70617 0.00015 0.00000 0.00828 0.00828 -0.69789 D20 1.39473 0.00008 0.00000 0.00877 0.00877 1.40350 D21 -2.86394 0.00007 0.00000 0.00774 0.00774 -2.85619 D22 -2.85823 0.00008 0.00000 0.00772 0.00772 -2.85051 D23 -0.75733 0.00001 0.00000 0.00821 0.00821 -0.74912 D24 1.26718 0.00000 0.00000 0.00718 0.00718 1.27437 D25 1.41767 0.00008 0.00000 0.00869 0.00869 1.42636 D26 -2.76462 0.00002 0.00000 0.00918 0.00917 -2.75544 D27 -0.74010 0.00001 0.00000 0.00815 0.00815 -0.73195 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13979 -0.00006 0.00000 -0.00230 -0.00230 3.14109 D30 3.13981 0.00006 0.00000 0.00230 0.00231 -3.14107 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.39728 -0.00010 0.00000 -0.00651 -0.00651 -2.40379 D33 1.77682 -0.00003 0.00000 -0.00685 -0.00685 1.76997 D34 -0.25452 -0.00001 0.00000 -0.00577 -0.00577 -0.26030 D35 0.74599 -0.00015 0.00000 -0.00867 -0.00867 0.73732 D36 -1.36310 -0.00009 0.00000 -0.00901 -0.00901 -1.37211 D37 2.88874 -0.00007 0.00000 -0.00793 -0.00793 2.88081 D38 -0.74595 0.00015 0.00000 0.00867 0.00867 -0.73728 D39 -2.88872 0.00007 0.00000 0.00793 0.00793 -2.88079 D40 1.36314 0.00009 0.00000 0.00901 0.00901 1.37215 D41 2.39733 0.00010 0.00000 0.00651 0.00651 2.40384 D42 0.25456 0.00001 0.00000 0.00577 0.00578 0.26034 D43 -1.77677 0.00003 0.00000 0.00685 0.00685 -1.76992 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021757 0.001800 NO RMS Displacement 0.005733 0.001200 NO Predicted change in Energy=-8.789418D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.406810 0.914701 0.001577 2 1 0 -1.206138 1.286961 0.668520 3 1 0 -0.668035 1.270164 -1.014324 4 6 0 -0.406109 -0.626339 0.001483 5 1 0 -1.205189 -0.999409 0.668269 6 1 0 -0.666865 -0.981921 -1.014497 7 6 0 2.101935 -0.523680 -0.160640 8 1 0 2.913997 -1.119845 -0.560986 9 6 0 2.101343 0.814240 -0.160653 10 1 0 2.912878 1.411114 -0.561013 11 6 0 0.930966 1.556029 0.415643 12 6 0 0.932199 -1.266483 0.415653 13 1 0 0.943678 2.619476 0.112739 14 1 0 1.016912 1.551786 1.523168 15 1 0 1.018090 -1.262112 1.523181 16 1 0 0.945860 -2.329932 0.112797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105584 0.000000 3 H 1.107541 1.766861 0.000000 4 C 1.541040 2.178463 2.167301 0.000000 5 H 2.178464 2.286371 2.875868 1.105583 0.000000 6 H 2.167304 2.875967 2.252085 1.107541 1.766862 7 C 2.896387 3.861253 3.408722 2.515374 3.442452 8 H 3.934922 4.927465 4.329967 3.403384 4.300380 9 C 2.515401 3.442443 2.933611 2.896355 3.861293 10 H 3.403419 4.300402 3.612243 3.934882 4.927498 11 C 1.540259 2.168768 2.164100 2.592688 3.340246 12 C 2.592676 3.340136 3.322674 1.540257 2.168772 13 H 2.177713 2.589632 2.385065 3.517047 4.245300 14 H 2.179015 2.396353 3.058958 3.014092 3.489582 15 H 3.013990 3.489328 3.961612 2.179017 2.396425 16 H 3.517063 4.245214 4.103139 2.177715 2.589566 6 7 8 9 10 6 H 0.000000 7 C 2.933481 0.000000 8 H 3.612100 1.084036 0.000000 9 C 3.408551 1.337920 2.135734 0.000000 10 H 4.329760 2.135733 2.530959 1.084037 0.000000 11 C 3.322582 2.455292 3.470809 1.500716 2.214234 12 C 2.164096 1.500717 2.214237 2.455287 3.470806 13 H 4.102995 3.360911 4.280021 2.161899 2.406622 14 H 3.961631 2.884449 3.883329 2.134296 2.821044 15 H 3.058985 2.134304 2.821073 2.884436 3.883327 16 H 2.385123 2.161902 2.406627 3.360912 4.280024 11 12 13 14 15 11 C 0.000000 12 C 2.822512 0.000000 13 H 1.105817 3.897764 0.000000 14 H 1.110863 3.029259 1.770490 0.000000 15 H 3.029216 1.110862 4.130570 2.813899 0.000000 16 H 3.897772 1.105817 4.949408 4.130609 1.770491 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770688 -1.212885 -0.178854 2 1 0 -1.143425 -2.054954 0.432948 3 1 0 -1.126283 -1.405136 -1.209989 4 6 0 0.770352 -1.213072 -0.178931 5 1 0 1.142946 -2.055316 0.432717 6 1 0 1.125802 -1.405262 -1.210127 7 6 0 0.669150 1.300257 -0.172366 8 1 0 1.265793 2.137011 -0.517322 9 6 0 -0.668771 1.300442 -0.172393 10 1 0 -1.265166 2.137363 -0.517375 11 6 0 -1.411249 0.094458 0.324072 12 6 0 1.411264 0.094052 0.324109 13 1 0 -2.474682 0.128087 0.022725 14 1 0 -1.406978 0.105880 1.434868 15 1 0 1.406921 0.105423 1.434905 16 1 0 2.474726 0.127391 0.022833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128085 4.6016611 2.5870899 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 146.5043113193 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedPRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000200 0.000000 -0.000013 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) = -0.177221278173E-02 A.U. after 9 cycles NFock= 8 Conv=0.58D-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 0.000046119 -0.000075803 0.000031872 2 1 -0.000013104 -0.000024331 0.000039696 3 1 -0.000019720 -0.000005550 -0.000014220 4 6 0.000046065 0.000075877 0.000031800 5 1 -0.000013194 0.000024311 0.000039733 6 1 -0.000019722 0.000005576 -0.000014260 7 6 -0.000186698 0.000175419 -0.000031794 8 1 0.000098707 -0.000024838 0.000100987 9 6 -0.000186298 -0.000175522 -0.000031890 10 1 0.000098577 0.000024843 0.000101060 11 6 0.000043885 -0.000105126 -0.000047473 12 6 0.000043859 0.000105110 -0.000047388 13 1 -0.000004791 -0.000015055 -0.000086325 14 1 0.000035495 0.000047913 0.000007276 15 1 0.000035579 -0.000047856 0.000007254 16 1 -0.000004757 0.000015033 -0.000086328 ------------------------------------------------------------------- Cartesian Forces: Max 0.000186698 RMS 0.000072321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000201034 RMS 0.000042759 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 1.3268D-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 0.28575 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 --- 0.36080 0.56122 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.98249832D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.81800 -0.81800 Iteration 1 RMS(Cart)= 0.00792199 RMS(Int)= 0.00003171 Iteration 2 RMS(Cart)= 0.00003845 RMS(Int)= 0.00001077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R2 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R3 2.91214 -0.00013 0.00021 -0.00088 -0.00067 2.91147 R4 2.91067 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R5 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R6 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09294 R7 2.91066 -0.00004 -0.00022 -0.00011 -0.00033 2.91033 R8 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R9 2.52830 -0.00020 0.00013 -0.00071 -0.00058 2.52772 R10 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R11 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R12 2.83594 -0.00012 -0.00029 -0.00055 -0.00084 2.83510 R13 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R14 2.09923 0.00001 -0.00059 0.00033 -0.00026 2.09897 R15 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R16 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 A1 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A2 1.91460 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A3 1.90242 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A4 1.89758 -0.00002 -0.00046 -0.00022 -0.00067 1.89691 A5 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A6 1.99984 -0.00002 0.00161 0.00062 0.00220 2.00204 A7 1.91461 0.00001 -0.00021 -0.00070 -0.00090 1.91371 A8 1.89759 -0.00002 -0.00046 -0.00023 -0.00067 1.89691 A9 1.99982 -0.00002 0.00161 0.00062 0.00220 2.00203 A10 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A11 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90174 A12 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A13 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A14 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04026 A15 2.08820 0.00001 0.00177 0.00073 0.00246 2.09066 A16 2.15349 -0.00001 -0.00081 -0.00044 -0.00123 2.15226 A17 2.08821 0.00001 0.00177 0.00073 0.00246 2.09067 A18 2.04149 0.00000 -0.00096 -0.00029 -0.00123 2.04025 A19 1.94799 0.00005 0.00179 0.00102 0.00278 1.95077 A20 1.91428 -0.00001 -0.00025 -0.00063 -0.00088 1.91341 A21 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91091 A22 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93895 A23 1.89720 -0.00004 -0.00033 -0.00012 -0.00044 1.89675 A24 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 A25 1.94796 0.00005 0.00179 0.00102 0.00278 1.95074 A26 1.91095 0.00000 -0.00051 0.00047 -0.00003 1.91092 A27 1.91429 -0.00001 -0.00026 -0.00063 -0.00088 1.91341 A28 1.89721 -0.00004 -0.00033 -0.00012 -0.00044 1.89676 A29 1.94035 -0.00002 -0.00048 -0.00093 -0.00140 1.93895 A30 1.85030 0.00002 -0.00033 0.00017 -0.00017 1.85013 D1 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D2 2.01485 0.00000 -0.00075 -0.00033 -0.00107 2.01378 D3 -2.14594 0.00000 -0.00029 0.00030 0.00002 -2.14592 D4 -2.01457 0.00000 0.00075 0.00034 0.00108 -2.01349 D5 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D6 2.12254 0.00000 0.00046 0.00064 0.00109 2.12363 D7 2.14621 0.00000 0.00029 -0.00030 -0.00001 2.14620 D8 -2.12226 0.00000 -0.00046 -0.00063 -0.00108 -2.12335 D9 0.00013 0.00000 0.00000 0.00000 0.00001 0.00014 D10 2.85031 -0.00004 -0.00632 -0.00370 -0.01002 2.84029 D11 -1.27455 -0.00003 -0.00588 -0.00463 -0.01051 -1.28506 D12 0.74893 -0.00002 -0.00672 -0.00451 -0.01123 0.73770 D13 -1.42656 -0.00002 -0.00711 -0.00345 -0.01056 -1.43712 D14 0.73176 -0.00001 -0.00667 -0.00438 -0.01105 0.72071 D15 2.75524 0.00000 -0.00751 -0.00427 -0.01177 2.74347 D16 0.69769 -0.00005 -0.00678 -0.00310 -0.00988 0.68781 D17 2.85601 -0.00004 -0.00634 -0.00403 -0.01037 2.84564 D18 -1.40370 -0.00003 -0.00718 -0.00392 -0.01109 -1.41479 D19 -0.69789 0.00005 0.00677 0.00309 0.00987 -0.68801 D20 1.40350 0.00003 0.00717 0.00391 0.01108 1.41458 D21 -2.85619 0.00004 0.00633 0.00403 0.01036 -2.84583 D22 -2.85051 0.00004 0.00631 0.00369 0.01001 -2.84050 D23 -0.74912 0.00002 0.00671 0.00451 0.01122 -0.73790 D24 1.27437 0.00003 0.00588 0.00462 0.01050 1.28487 D25 1.42636 0.00002 0.00711 0.00344 0.01055 1.43691 D26 -2.75544 0.00000 0.00750 0.00426 0.01176 -2.74368 D27 -0.73195 0.00001 0.00667 0.00438 0.01104 -0.72091 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 3.14109 0.00004 -0.00189 0.00630 0.00441 -3.13768 D30 -3.14107 -0.00004 0.00189 -0.00630 -0.00441 3.13770 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.40379 -0.00007 -0.00533 -0.00914 -0.01447 -2.41826 D33 1.76997 -0.00007 -0.00560 -0.01029 -0.01589 1.75408 D34 -0.26030 -0.00006 -0.00472 -0.00990 -0.01462 -0.27492 D35 0.73732 -0.00004 -0.00709 -0.00324 -0.01034 0.72698 D36 -1.37211 -0.00004 -0.00737 -0.00439 -0.01176 -1.38387 D37 2.88081 -0.00002 -0.00649 -0.00399 -0.01049 2.87032 D38 -0.73728 0.00004 0.00709 0.00324 0.01034 -0.72694 D39 -2.88079 0.00002 0.00649 0.00399 0.01049 -2.87029 D40 1.37215 0.00004 0.00737 0.00439 0.01176 1.38391 D41 2.40384 0.00007 0.00533 0.00914 0.01447 2.41832 D42 0.26034 0.00006 0.00472 0.00990 0.01463 0.27497 D43 -1.76992 0.00007 0.00560 0.01029 0.01589 -1.75402 Item Value Threshold Converged? Maximum Force 0.000201 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029394 0.001800 NO RMS Displacement 0.007917 0.001200 NO Predicted change in Energy=-6.981543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407670 0.914522 0.003540 2 1 0 -1.204047 1.285863 0.674583 3 1 0 -0.674960 1.269276 -1.011022 4 6 0 -0.406969 -0.626162 0.003443 5 1 0 -1.203103 -0.998312 0.674325 6 1 0 -0.673786 -0.981035 -1.011202 7 6 0 2.103010 -0.523526 -0.157560 8 1 0 2.919930 -1.118616 -0.549754 9 6 0 2.102418 0.814086 -0.157575 10 1 0 2.918813 1.409889 -0.549783 11 6 0 0.930581 1.558861 0.410686 12 6 0 0.931817 -1.269316 0.410697 13 1 0 0.942949 2.619114 0.097185 14 1 0 1.016704 1.565915 1.518046 15 1 0 1.017892 -1.276238 1.518061 16 1 0 0.945132 -2.329572 0.097247 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105626 0.000000 3 H 1.107533 1.766768 0.000000 4 C 1.540684 2.177522 2.166482 0.000000 5 H 2.177522 2.284176 2.874246 1.105625 0.000000 6 H 2.166485 2.874348 2.250312 1.107534 1.766770 7 C 2.897835 3.860437 3.414623 2.517231 3.442069 8 H 3.938618 4.928256 4.340281 3.408342 4.302586 9 C 2.517258 3.442059 2.940986 2.897803 3.860481 10 H 3.408378 4.302607 3.625978 3.938576 4.928292 11 C 1.540083 2.168134 2.163995 2.594072 3.340845 12 C 2.594060 3.340732 3.323772 1.540081 2.168138 13 H 2.176826 2.592400 2.380717 3.516089 4.245515 14 H 2.178734 2.391985 3.057108 3.020938 3.494949 15 H 3.020833 3.494686 3.967575 2.178737 2.392060 16 H 3.516106 4.245427 4.099349 2.176828 2.592331 6 7 8 9 10 6 H 0.000000 7 C 2.940852 0.000000 8 H 3.625832 1.084116 0.000000 9 C 3.414447 1.337612 2.134823 0.000000 10 H 4.340068 2.134822 2.528505 1.084116 0.000000 11 C 3.323677 2.456385 3.471143 1.500270 2.213087 12 C 2.163992 1.500270 2.213091 2.456380 3.471139 13 H 4.099198 3.359586 4.277571 2.160416 2.405167 14 H 3.967595 2.890239 3.886487 2.133478 2.813944 15 H 3.057137 2.133486 2.813974 2.890226 3.886483 16 H 2.380778 2.160419 2.405172 3.359588 4.277573 11 12 13 14 15 11 C 0.000000 12 C 2.828176 0.000000 13 H 1.105700 3.901063 0.000000 14 H 1.110727 3.044990 1.770174 0.000000 15 H 3.044944 1.110726 4.147080 2.842154 0.000000 16 H 3.901072 1.105700 4.948686 4.147121 1.770175 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770510 -1.213982 -0.175973 2 1 0 -1.142324 -2.052878 0.440807 3 1 0 -1.125399 -1.413220 -1.206015 4 6 0 0.770175 -1.214168 -0.176052 5 1 0 1.141852 -2.053241 0.440568 6 1 0 1.124913 -1.413339 -1.206160 7 6 0 0.668995 1.301022 -0.170305 8 1 0 1.264566 2.141800 -0.507491 9 6 0 -0.668617 1.301207 -0.170333 10 1 0 -1.263940 2.142151 -0.507545 11 6 0 -1.414081 0.094707 0.319007 12 6 0 1.414096 0.094302 0.319045 13 1 0 -2.474321 0.128444 0.007036 14 1 0 -1.421107 0.107233 1.429641 15 1 0 1.421047 0.106773 1.429679 16 1 0 2.474365 0.127753 0.007147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100487 4.6013686 2.5814661 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 146.4776074919 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedPRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000317 0.000000 0.000000 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) = -0.177977832169E-02 A.U. after 9 cycles NFock= 8 Conv=0.84D-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 0.000054430 0.000017650 0.000005558 2 1 -0.000053716 0.000024719 0.000041465 3 1 0.000003573 0.000033257 -0.000047555 4 6 0.000054355 -0.000017591 0.000005495 5 1 -0.000053680 -0.000024750 0.000041336 6 1 0.000003667 -0.000033274 -0.000047513 7 6 -0.000029152 0.000033181 0.000037248 8 1 0.000093602 -0.000069340 -0.000041294 9 6 -0.000029341 -0.000033324 0.000037438 10 1 0.000093689 0.000069542 -0.000041359 11 6 -0.000089594 -0.000154933 -0.000017926 12 6 -0.000089654 0.000154874 -0.000017957 13 1 -0.000029331 0.000153678 -0.000080778 14 1 0.000050213 0.000002694 0.000103244 15 1 0.000050178 -0.000002644 0.000103349 16 1 -0.000029239 -0.000153739 -0.000080750 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154933 RMS 0.000066801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169959 RMS 0.000042077 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= -7.57D-06 DEPred=-6.98D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.51D-02 DXNew= 5.0454D-01 1.9521D-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 0.28576 0.30489 Eigenvalues --- 0.32023 0.32468 0.32680 0.32848 0.32889 Eigenvalues --- 0.33011 0.33047 0.33064 0.34499 0.35495 Eigenvalues --- 0.37235 0.56194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.97291798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06441 -0.00563 -0.05877 Iteration 1 RMS(Cart)= 0.00132755 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 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R2 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R3 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R4 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R5 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R6 2.09294 0.00005 -0.00001 0.00017 0.00016 2.09309 R7 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R8 2.04868 0.00012 0.00000 0.00037 0.00036 2.04905 R9 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R10 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R11 2.04868 0.00012 -0.00001 0.00037 0.00036 2.04905 R12 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R13 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R14 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R15 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R16 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 A1 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A2 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A3 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90170 A4 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A5 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89400 A6 2.00204 0.00000 0.00026 0.00011 0.00036 2.00240 A7 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A8 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89689 A9 2.00203 0.00000 0.00026 0.00011 0.00036 2.00239 A10 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A11 1.90174 0.00001 -0.00008 0.00006 -0.00003 1.90171 A12 1.89428 -0.00002 -0.00001 -0.00027 -0.00028 1.89399 A13 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A14 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A15 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A16 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15209 A17 2.09067 -0.00002 0.00029 0.00008 0.00036 2.09103 A18 2.04025 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A19 1.95077 0.00002 0.00031 0.00020 0.00051 1.95127 A20 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A21 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91129 A22 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93875 A23 1.89675 -0.00003 -0.00005 -0.00021 -0.00026 1.89649 A24 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 A25 1.95074 0.00002 0.00031 0.00020 0.00051 1.95124 A26 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A27 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A28 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A29 1.93895 0.00001 -0.00012 -0.00007 -0.00019 1.93876 A30 1.85013 0.00001 -0.00003 0.00014 0.00011 1.85024 D1 0.00014 0.00000 0.00000 0.00000 0.00000 0.00015 D2 2.01378 0.00001 -0.00012 0.00006 -0.00007 2.01371 D3 -2.14592 0.00000 -0.00002 -0.00019 -0.00021 -2.14613 D4 -2.01349 -0.00001 0.00012 -0.00005 0.00008 -2.01341 D5 0.00015 0.00000 0.00000 0.00000 0.00000 0.00015 D6 2.12363 -0.00001 0.00010 -0.00024 -0.00013 2.12350 D7 2.14620 0.00000 0.00002 0.00020 0.00022 2.14642 D8 -2.12335 0.00001 -0.00010 0.00025 0.00014 -2.12320 D9 0.00014 0.00000 0.00000 0.00000 0.00000 0.00014 D10 2.84029 0.00000 -0.00110 -0.00033 -0.00143 2.83887 D11 -1.28506 0.00000 -0.00110 -0.00062 -0.00172 -1.28678 D12 0.73770 0.00001 -0.00121 -0.00048 -0.00168 0.73602 D13 -1.43712 0.00000 -0.00119 -0.00045 -0.00164 -1.43875 D14 0.72071 -0.00001 -0.00119 -0.00074 -0.00193 0.71879 D15 2.74347 0.00000 -0.00130 -0.00060 -0.00189 2.74158 D16 0.68781 0.00000 -0.00112 -0.00051 -0.00164 0.68617 D17 2.84564 0.00000 -0.00112 -0.00080 -0.00193 2.84371 D18 -1.41479 0.00001 -0.00123 -0.00066 -0.00189 -1.41668 D19 -0.68801 0.00000 0.00112 0.00050 0.00163 -0.68638 D20 1.41458 -0.00001 0.00123 0.00065 0.00188 1.41647 D21 -2.84583 0.00000 0.00112 0.00080 0.00192 -2.84391 D22 -2.84050 0.00000 0.00110 0.00032 0.00142 -2.83908 D23 -0.73790 -0.00001 0.00121 0.00047 0.00167 -0.73623 D24 1.28487 0.00000 0.00110 0.00061 0.00171 1.28658 D25 1.43691 0.00000 0.00119 0.00044 0.00163 1.43854 D26 -2.74368 0.00000 0.00130 0.00059 0.00189 -2.74180 D27 -0.72091 0.00001 0.00119 0.00073 0.00192 -0.71899 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13768 -0.00001 0.00015 -0.00018 -0.00004 -3.13772 D30 3.13770 0.00001 -0.00015 0.00018 0.00004 3.13774 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.41826 0.00001 -0.00131 -0.00038 -0.00170 -2.41996 D33 1.75408 -0.00002 -0.00143 -0.00089 -0.00232 1.75176 D34 -0.27492 -0.00002 -0.00128 -0.00090 -0.00218 -0.27711 D35 0.72698 0.00000 -0.00118 -0.00055 -0.00173 0.72525 D36 -1.38387 -0.00003 -0.00129 -0.00107 -0.00235 -1.38622 D37 2.87032 -0.00003 -0.00114 -0.00108 -0.00222 2.86810 D38 -0.72694 0.00000 0.00118 0.00056 0.00173 -0.72521 D39 -2.87029 0.00003 0.00114 0.00108 0.00222 -2.86807 D40 1.38391 0.00003 0.00129 0.00107 0.00235 1.38626 D41 2.41832 -0.00001 0.00132 0.00038 0.00170 2.42002 D42 0.27497 0.00002 0.00128 0.00090 0.00219 0.27715 D43 -1.75402 0.00002 0.00143 0.00089 0.00232 -1.75170 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005366 0.001800 NO RMS Displacement 0.001327 0.001200 NO Predicted change in Energy=-4.290874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407830 0.914560 0.003953 2 1 0 -1.203949 1.285916 0.675492 3 1 0 -0.675746 1.269315 -1.010534 4 6 0 -0.407128 -0.626200 0.003854 5 1 0 -1.203007 -0.998369 0.675226 6 1 0 -0.674566 -0.981072 -1.010719 7 6 0 2.103320 -0.523548 -0.156828 8 1 0 2.920890 -1.118597 -0.548261 9 6 0 2.102728 0.814108 -0.156843 10 1 0 2.919773 1.409869 -0.548292 11 6 0 0.930452 1.559386 0.410035 12 6 0 0.931687 -1.269841 0.410047 13 1 0 0.942457 2.619265 0.094345 14 1 0 1.016902 1.568550 1.517508 15 1 0 1.018090 -1.278870 1.517524 16 1 0 0.944639 -2.329724 0.094411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166590 0.000000 5 H 2.177662 2.284285 2.874401 1.105746 0.000000 6 H 2.166594 2.874507 2.250388 1.107617 1.766907 7 C 2.898254 3.860692 3.415608 2.517678 3.442320 8 H 3.939422 4.928849 4.341845 3.409251 4.303243 9 C 2.517706 3.442310 2.942095 2.898221 3.860737 10 H 3.409288 4.303265 3.627834 3.939379 4.928886 11 C 1.540033 2.168160 2.163800 2.594396 3.341270 12 C 2.594384 3.341152 3.324035 1.540031 2.168164 13 H 2.176572 2.592799 2.379433 3.516050 4.245905 14 H 2.179085 2.391872 3.057056 3.022571 3.496642 15 H 3.022462 3.496370 3.969056 2.179088 2.391949 16 H 3.516068 4.245815 4.098736 2.176573 2.592728 6 7 8 9 10 6 H 0.000000 7 C 2.941956 0.000000 8 H 3.627683 1.084309 0.000000 9 C 3.415426 1.337656 2.134935 0.000000 10 H 4.341625 2.134934 2.528467 1.084309 0.000000 11 C 3.323937 2.456739 3.471566 1.500341 2.213175 12 C 2.163796 1.500341 2.213178 2.456734 3.471562 13 H 4.098580 3.359757 4.277705 2.160537 2.405286 14 H 3.969077 2.891467 3.887587 2.133460 2.813116 15 H 3.057087 2.133469 2.813148 2.891453 3.887584 16 H 2.379496 2.160540 2.405291 3.359758 4.277707 11 12 13 14 15 11 C 0.000000 12 C 2.829228 0.000000 13 H 1.105960 3.901914 0.000000 14 H 1.110879 3.047982 1.770575 0.000000 15 H 3.047936 1.110878 4.150496 2.847421 0.000000 16 H 3.901923 1.105959 4.948990 4.150539 1.770576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770551 -1.214190 -0.175501 2 1 0 -1.142383 -2.052770 0.441913 3 1 0 -1.125442 -1.414208 -1.205481 4 6 0 0.770209 -1.214379 -0.175583 5 1 0 1.141902 -2.053141 0.441667 6 1 0 1.124946 -1.414327 -1.205631 7 6 0 0.669021 1.301258 -0.169852 8 1 0 1.264553 2.142584 -0.506360 9 6 0 -0.668635 1.301447 -0.169881 10 1 0 -1.263914 2.142941 -0.506415 11 6 0 -1.414606 0.094674 0.318228 12 6 0 1.414621 0.094261 0.318268 13 1 0 -2.474472 0.128151 0.004043 14 1 0 -1.423742 0.107684 1.428994 15 1 0 1.423679 0.107213 1.429033 16 1 0 2.474518 0.127446 0.004159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088526 4.6008553 2.5802368 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 146.4656737668 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedPRODUCT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 0.000000 0.000001 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) = -0.178023337301E-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 0.000037907 -0.000024929 0.000008035 2 1 -0.000008941 -0.000004320 0.000006965 3 1 -0.000002400 0.000003558 -0.000015730 4 6 0.000037814 0.000024992 0.000007988 5 1 -0.000008972 0.000004315 0.000006884 6 1 -0.000002344 -0.000003562 -0.000015739 7 6 -0.000050496 0.000060809 0.000013138 8 1 0.000024765 -0.000017032 -0.000001875 9 6 -0.000050583 -0.000060924 0.000013263 10 1 0.000024828 0.000017115 -0.000001904 11 6 -0.000017412 -0.000095352 -0.000000591 12 6 -0.000017444 0.000095319 -0.000000537 13 1 -0.000002464 0.000051360 -0.000024256 14 1 0.000019092 -0.000004936 0.000014280 15 1 0.000019080 0.000004964 0.000014298 16 1 -0.000002429 -0.000051377 -0.000024218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095352 RMS 0.000031021 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 0.000016202 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 --- 0.08741 0.09218 0.09309 0.09873 0.11806 Eigenvalues --- 0.12417 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27432 0.28297 0.30493 Eigenvalues --- 0.31274 0.32468 0.32763 0.32848 0.32944 Eigenvalues --- 0.32970 0.33011 0.33064 0.34541 0.35495 Eigenvalues --- 0.35969 0.58173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.34381831D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14546 -0.08952 -0.14295 0.08700 Iteration 1 RMS(Cart)= 0.00016722 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 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R2 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R3 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R4 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R5 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R6 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R7 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R8 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R9 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R10 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R11 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R12 2.83523 -0.00004 0.00000 -0.00012 -0.00011 2.83512 R13 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R14 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R15 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R16 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 A1 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A2 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A3 1.90170 0.00001 0.00002 0.00002 0.00004 1.90174 A4 1.89688 0.00000 0.00001 0.00000 0.00000 1.89689 A5 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A6 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A7 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A8 1.89689 0.00001 0.00001 0.00000 0.00000 1.89689 A9 2.00239 -0.00001 0.00000 0.00000 0.00001 2.00240 A10 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A11 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A12 1.89399 0.00000 -0.00001 0.00000 -0.00002 1.89398 A13 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A14 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A15 2.09102 0.00000 0.00000 -0.00001 0.00000 2.09102 A16 2.15209 0.00000 -0.00001 0.00003 0.00002 2.15211 A17 2.09103 0.00000 0.00000 0.00000 0.00000 2.09103 A18 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A19 1.95127 0.00001 0.00004 0.00004 0.00008 1.95136 A20 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A21 1.91129 0.00001 0.00011 0.00008 0.00018 1.91148 A22 1.93875 0.00000 -0.00005 0.00000 -0.00005 1.93870 A23 1.89649 -0.00001 -0.00003 -0.00014 -0.00017 1.89632 A24 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A25 1.95124 0.00001 0.00004 0.00004 0.00008 1.95132 A26 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A27 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A28 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89634 A29 1.93876 0.00000 -0.00005 0.00000 -0.00005 1.93871 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 0.00015 0.00000 0.00000 0.00001 0.00001 0.00015 D2 2.01371 0.00000 0.00001 0.00000 0.00001 2.01372 D3 -2.14613 0.00000 0.00000 -0.00001 0.00000 -2.14613 D4 -2.01341 0.00000 -0.00001 0.00001 0.00000 -2.01341 D5 0.00015 0.00000 0.00000 0.00001 0.00001 0.00016 D6 2.12350 0.00000 -0.00001 0.00000 -0.00001 2.12349 D7 2.14642 0.00000 0.00000 0.00002 0.00002 2.14644 D8 -2.12320 0.00000 0.00001 0.00001 0.00002 -2.12318 D9 0.00014 0.00000 0.00000 0.00000 0.00001 0.00015 D10 2.83887 0.00000 -0.00010 -0.00007 -0.00016 2.83871 D11 -1.28678 -0.00001 -0.00021 -0.00005 -0.00026 -1.28704 D12 0.73602 0.00000 -0.00016 0.00003 -0.00013 0.73589 D13 -1.43875 0.00000 -0.00007 -0.00005 -0.00012 -1.43887 D14 0.71879 0.00000 -0.00019 -0.00003 -0.00022 0.71857 D15 2.74158 0.00001 -0.00014 0.00005 -0.00009 2.74149 D16 0.68617 0.00001 -0.00007 -0.00005 -0.00012 0.68606 D17 2.84371 0.00000 -0.00019 -0.00003 -0.00021 2.84350 D18 -1.41668 0.00001 -0.00013 0.00005 -0.00009 -1.41676 D19 -0.68638 -0.00001 0.00007 0.00004 0.00011 -0.68627 D20 1.41647 -0.00001 0.00013 -0.00005 0.00008 1.41655 D21 -2.84391 0.00000 0.00019 0.00002 0.00021 -2.84371 D22 -2.83908 0.00000 0.00009 0.00006 0.00016 -2.83892 D23 -0.73623 0.00000 0.00016 -0.00003 0.00012 -0.73610 D24 1.28658 0.00001 0.00021 0.00004 0.00025 1.28683 D25 1.43854 0.00000 0.00007 0.00004 0.00011 1.43865 D26 -2.74180 -0.00001 0.00013 -0.00006 0.00008 -2.74172 D27 -0.71899 0.00000 0.00019 0.00002 0.00021 -0.71878 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13772 0.00001 0.00044 -0.00020 0.00024 -3.13747 D30 3.13774 -0.00001 -0.00044 0.00020 -0.00024 3.13749 D31 0.00002 0.00000 0.00000 0.00000 0.00000 0.00002 D32 -2.41996 0.00000 -0.00049 0.00013 -0.00036 -2.42032 D33 1.75176 -0.00001 -0.00063 0.00011 -0.00052 1.75124 D34 -0.27711 0.00000 -0.00063 0.00014 -0.00049 -0.27760 D35 0.72525 0.00001 -0.00008 -0.00005 -0.00013 0.72512 D36 -1.38622 0.00000 -0.00022 -0.00008 -0.00030 -1.38651 D37 2.86810 0.00000 -0.00022 -0.00004 -0.00026 2.86784 D38 -0.72521 -0.00001 0.00008 0.00005 0.00013 -0.72508 D39 -2.86807 0.00000 0.00022 0.00004 0.00026 -2.86781 D40 1.38626 0.00000 0.00022 0.00008 0.00030 1.38656 D41 2.42002 0.00000 0.00049 -0.00013 0.00036 2.42037 D42 0.27715 0.00000 0.00063 -0.00014 0.00049 0.27764 D43 -1.75170 0.00001 0.00063 -0.00010 0.00053 -1.75117 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.695213D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1076 -DE/DX = 0.0 ! ! R7 R(4,12) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R10 R(7,12) 1.5003 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.106 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.1109 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(12,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6834 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.5181 -DE/DX = 0.0 ! ! A6 A(4,1,11) 114.7292 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6462 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6836 -DE/DX = 0.0 ! ! A9 A(1,4,12) 114.7285 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,12) 108.9601 -DE/DX = 0.0 ! ! A12 A(6,4,12) 108.5179 -DE/DX = 0.0 ! ! A13 A(8,7,9) 123.3061 -DE/DX = 0.0 ! ! A14 A(8,7,12) 116.8869 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8066 -DE/DX = 0.0 ! ! A16 A(7,9,10) 123.306 -DE/DX = 0.0 ! ! A17 A(7,9,11) 119.8071 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.8866 -DE/DX = 0.0 ! ! A19 A(1,11,9) 111.7997 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.5986 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.5091 -DE/DX = 0.0 ! ! A22 A(9,11,13) 111.0824 -DE/DX = 0.0 ! ! A23 A(9,11,14) 108.6609 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.0108 -DE/DX = 0.0 ! ! A25 A(4,12,7) 111.7979 -DE/DX = 0.0 ! ! A26 A(4,12,15) 109.5095 -DE/DX = 0.0 ! ! A27 A(4,12,16) 109.5989 -DE/DX = 0.0 ! ! A28 A(7,12,15) 108.6616 -DE/DX = 0.0 ! ! A29 A(7,12,16) 111.0827 -DE/DX = 0.0 ! ! A30 A(15,12,16) 106.011 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0084 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 115.3772 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -122.9641 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -115.36 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0088 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 121.6675 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 122.9808 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -121.6504 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 0.0083 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 162.6552 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -73.7269 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 42.1706 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -82.4344 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 41.1834 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 157.081 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) 39.3149 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 162.9327 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -81.1697 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -39.3269 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 81.1577 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -162.9441 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -162.6672 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -42.1827 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 73.7155 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 82.4221 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -157.0933 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -41.1951 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -179.7779 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) 179.779 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) 0.0011 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -138.6535 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 100.3685 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) -15.877 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 41.5536 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -79.4244 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 164.3301 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) -41.5514 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -164.3285 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 79.4268 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) 138.6567 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) 15.8796 -DE/DX = 0.0 ! ! D43 D(10,9,11,14) -100.3651 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.407830 0.914560 0.003953 2 1 0 -1.203949 1.285916 0.675492 3 1 0 -0.675746 1.269315 -1.010534 4 6 0 -0.407128 -0.626200 0.003854 5 1 0 -1.203007 -0.998369 0.675226 6 1 0 -0.674566 -0.981072 -1.010719 7 6 0 2.103320 -0.523548 -0.156828 8 1 0 2.920890 -1.118597 -0.548261 9 6 0 2.102728 0.814108 -0.156843 10 1 0 2.919773 1.409869 -0.548292 11 6 0 0.930452 1.559386 0.410035 12 6 0 0.931687 -1.269841 0.410047 13 1 0 0.942457 2.619265 0.094345 14 1 0 1.016902 1.568550 1.517508 15 1 0 1.018090 -1.278870 1.517524 16 1 0 0.944639 -2.329724 0.094411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166590 0.000000 5 H 2.177662 2.284285 2.874401 1.105746 0.000000 6 H 2.166594 2.874507 2.250388 1.107617 1.766907 7 C 2.898254 3.860692 3.415608 2.517678 3.442320 8 H 3.939422 4.928849 4.341845 3.409251 4.303243 9 C 2.517706 3.442310 2.942095 2.898221 3.860737 10 H 3.409288 4.303265 3.627834 3.939379 4.928886 11 C 1.540033 2.168160 2.163800 2.594396 3.341270 12 C 2.594384 3.341152 3.324035 1.540031 2.168164 13 H 2.176572 2.592799 2.379433 3.516050 4.245905 14 H 2.179085 2.391872 3.057056 3.022571 3.496642 15 H 3.022462 3.496370 3.969056 2.179088 2.391949 16 H 3.516068 4.245815 4.098736 2.176573 2.592728 6 7 8 9 10 6 H 0.000000 7 C 2.941956 0.000000 8 H 3.627683 1.084309 0.000000 9 C 3.415426 1.337656 2.134935 0.000000 10 H 4.341625 2.134934 2.528467 1.084309 0.000000 11 C 3.323937 2.456739 3.471566 1.500341 2.213175 12 C 2.163796 1.500341 2.213178 2.456734 3.471562 13 H 4.098580 3.359757 4.277705 2.160537 2.405286 14 H 3.969077 2.891467 3.887587 2.133460 2.813116 15 H 3.057087 2.133469 2.813148 2.891453 3.887584 16 H 2.379496 2.160540 2.405291 3.359758 4.277707 11 12 13 14 15 11 C 0.000000 12 C 2.829228 0.000000 13 H 1.105960 3.901914 0.000000 14 H 1.110879 3.047982 1.770575 0.000000 15 H 3.047936 1.110878 4.150496 2.847421 0.000000 16 H 3.901923 1.105959 4.948990 4.150539 1.770576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770551 -1.214190 -0.175501 2 1 0 -1.142383 -2.052770 0.441913 3 1 0 -1.125442 -1.414208 -1.205481 4 6 0 0.770209 -1.214379 -0.175583 5 1 0 1.141902 -2.053141 0.441667 6 1 0 1.124946 -1.414327 -1.205631 7 6 0 0.669021 1.301258 -0.169852 8 1 0 1.264553 2.142584 -0.506360 9 6 0 -0.668635 1.301447 -0.169881 10 1 0 -1.263914 2.142941 -0.506415 11 6 0 -1.414606 0.094674 0.318228 12 6 0 1.414621 0.094261 0.318268 13 1 0 -2.474472 0.128151 0.004043 14 1 0 -1.423742 0.107684 1.428994 15 1 0 1.423679 0.107213 1.429033 16 1 0 2.474518 0.127446 0.004159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088526 4.6008553 2.5802368 ********************************************************************** 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 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871824 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865573 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254794 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871310 0.000000 0.000000 0.000000 14 H 0.000000 0.859153 0.000000 0.000000 15 H 0.000000 0.000000 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128174 4 C -0.243391 5 H 0.122203 6 H 0.128176 7 C -0.156159 8 H 0.134428 9 C -0.156157 10 H 0.134427 11 C -0.254794 12 C -0.254794 13 H 0.128690 14 H 0.140847 15 H 0.140848 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006985 4 C 0.006988 7 C -0.021731 9 C -0.021729 11 C 0.014743 12 C 0.014744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656737668D+02 E-N=-2.509985811317D+02 KE=-2.116451021384D+01 1|1| IMPERIAL COLLEGE-CHWS-294|FOpt|RPM6|ZDO|C6H10|FP1615|20-Feb-2018| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-0.4078297026,0.9145598765,0.0039530256|H,-1.2039488 054,1.285916171,0.6754915622|H,-0.6757462271,1.2693152526,-1.010533978 8|C,-0.4071280038,-0.6261995458,0.0038535163|H,-1.2030068416,-0.998368 6857,0.6752261369|H,-0.6745656197,-0.9810724281,-1.0107191954|C,2.1033 197542,-0.5235480122,-0.1568278825|H,2.9208901231,-1.1185974158,-0.548 2612529|C,2.1027279682,0.8141075681,-0.1568430528|H,2.9197726464,1.409 8691665,-0.5482915686|C,0.9304518223,1.5593863342,0.4100351977|C,0.931 6874257,-1.2698412032,0.4100474001|H,0.9424567098,2.6192650972,0.09434 4877|H,1.0169019953,1.5685504345,1.5175076417|H,1.0180901359,-1.278870 2331,1.5175236661|H,0.9446393394,-2.3297242968,0.0944109072||Version=E M64W-G09RevD.01|State=1-A|HF=-0.0017802|RMSD=2.164e-009|RMSF=3.102e-00 5|Dipole=-0.1779325,-0.0000667,0.0979113|PG=C01 [X(C6H10)]||@ IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 20 14:57:37 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedPRODUCT.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4078297026,0.9145598765,0.0039530256 H,0,-1.2039488054,1.285916171,0.6754915622 H,0,-0.6757462271,1.2693152526,-1.0105339788 C,0,-0.4071280038,-0.6261995458,0.0038535163 H,0,-1.2030068416,-0.9983686857,0.6752261369 H,0,-0.6745656197,-0.9810724281,-1.0107191954 C,0,2.1033197542,-0.5235480122,-0.1568278825 H,0,2.9208901231,-1.1185974158,-0.5482612529 C,0,2.1027279682,0.8141075681,-0.1568430528 H,0,2.9197726464,1.4098691665,-0.5482915686 C,0,0.9304518223,1.5593863342,0.4100351977 C,0,0.9316874257,-1.2698412032,0.4100474001 H,0,0.9424567098,2.6192650972,0.094344877 H,0,1.0169019953,1.5685504345,1.5175076417 H,0,1.0180901359,-1.2788702331,1.5175236661 H,0,0.9446393394,-2.3297242968,0.0944109072 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.5408 calculate D2E/DX2 analytically ! ! R4 R(1,11) 1.54 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.1057 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.1076 calculate D2E/DX2 analytically ! ! R7 R(4,12) 1.54 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.0843 calculate D2E/DX2 analytically ! ! R9 R(7,9) 1.3377 calculate D2E/DX2 analytically ! ! R10 R(7,12) 1.5003 calculate D2E/DX2 analytically ! ! R11 R(9,10) 1.0843 calculate D2E/DX2 analytically ! ! R12 R(9,11) 1.5003 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.106 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.1109 calculate D2E/DX2 analytically ! ! R15 R(12,15) 1.1109 calculate D2E/DX2 analytically ! ! R16 R(12,16) 1.106 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.9342 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.6461 calculate D2E/DX2 analytically ! ! A3 A(2,1,11) 108.9596 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 108.6834 calculate D2E/DX2 analytically ! ! A5 A(3,1,11) 108.5181 calculate D2E/DX2 analytically ! ! A6 A(4,1,11) 114.7292 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 109.6462 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 108.6836 calculate D2E/DX2 analytically ! ! A9 A(1,4,12) 114.7285 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 105.9343 calculate D2E/DX2 analytically ! ! A11 A(5,4,12) 108.9601 calculate D2E/DX2 analytically ! ! A12 A(6,4,12) 108.5179 calculate D2E/DX2 analytically ! ! A13 A(8,7,9) 123.3061 calculate D2E/DX2 analytically ! ! A14 A(8,7,12) 116.8869 calculate D2E/DX2 analytically ! ! A15 A(9,7,12) 119.8066 calculate D2E/DX2 analytically ! ! A16 A(7,9,10) 123.306 calculate D2E/DX2 analytically ! ! A17 A(7,9,11) 119.8071 calculate D2E/DX2 analytically ! ! A18 A(10,9,11) 116.8866 calculate D2E/DX2 analytically ! ! A19 A(1,11,9) 111.7997 calculate D2E/DX2 analytically ! ! A20 A(1,11,13) 109.5986 calculate D2E/DX2 analytically ! ! A21 A(1,11,14) 109.5091 calculate D2E/DX2 analytically ! ! A22 A(9,11,13) 111.0824 calculate D2E/DX2 analytically ! ! A23 A(9,11,14) 108.6609 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 106.0108 calculate D2E/DX2 analytically ! ! A25 A(4,12,7) 111.7979 calculate D2E/DX2 analytically ! ! A26 A(4,12,15) 109.5095 calculate D2E/DX2 analytically ! ! A27 A(4,12,16) 109.5989 calculate D2E/DX2 analytically ! ! A28 A(7,12,15) 108.6616 calculate D2E/DX2 analytically ! ! A29 A(7,12,16) 111.0827 calculate D2E/DX2 analytically ! ! A30 A(15,12,16) 106.011 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.0084 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 115.3772 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,12) -122.9641 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -115.36 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 0.0088 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,12) 121.6675 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) 122.9808 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) -121.6504 calculate D2E/DX2 analytically ! ! D9 D(11,1,4,12) 0.0083 calculate D2E/DX2 analytically ! ! D10 D(2,1,11,9) 162.6552 calculate D2E/DX2 analytically ! ! D11 D(2,1,11,13) -73.7269 calculate D2E/DX2 analytically ! ! D12 D(2,1,11,14) 42.1706 calculate D2E/DX2 analytically ! ! D13 D(3,1,11,9) -82.4344 calculate D2E/DX2 analytically ! ! D14 D(3,1,11,13) 41.1834 calculate D2E/DX2 analytically ! ! D15 D(3,1,11,14) 157.081 calculate D2E/DX2 analytically ! ! D16 D(4,1,11,9) 39.3149 calculate D2E/DX2 analytically ! ! D17 D(4,1,11,13) 162.9327 calculate D2E/DX2 analytically ! ! D18 D(4,1,11,14) -81.1697 calculate D2E/DX2 analytically ! ! D19 D(1,4,12,7) -39.3269 calculate D2E/DX2 analytically ! ! D20 D(1,4,12,15) 81.1577 calculate D2E/DX2 analytically ! ! D21 D(1,4,12,16) -162.9441 calculate D2E/DX2 analytically ! ! D22 D(5,4,12,7) -162.6672 calculate D2E/DX2 analytically ! ! D23 D(5,4,12,15) -42.1827 calculate D2E/DX2 analytically ! ! D24 D(5,4,12,16) 73.7155 calculate D2E/DX2 analytically ! ! D25 D(6,4,12,7) 82.4221 calculate D2E/DX2 analytically ! ! D26 D(6,4,12,15) -157.0933 calculate D2E/DX2 analytically ! ! D27 D(6,4,12,16) -41.1951 calculate D2E/DX2 analytically ! ! D28 D(8,7,9,10) 0.0001 calculate D2E/DX2 analytically ! ! D29 D(8,7,9,11) -179.7779 calculate D2E/DX2 analytically ! ! D30 D(12,7,9,10) 179.779 calculate D2E/DX2 analytically ! ! D31 D(12,7,9,11) 0.0011 calculate D2E/DX2 analytically ! ! D32 D(8,7,12,4) -138.6535 calculate D2E/DX2 analytically ! ! D33 D(8,7,12,15) 100.3685 calculate D2E/DX2 analytically ! ! D34 D(8,7,12,16) -15.877 calculate D2E/DX2 analytically ! ! D35 D(9,7,12,4) 41.5536 calculate D2E/DX2 analytically ! ! D36 D(9,7,12,15) -79.4244 calculate D2E/DX2 analytically ! ! D37 D(9,7,12,16) 164.3301 calculate D2E/DX2 analytically ! ! D38 D(7,9,11,1) -41.5514 calculate D2E/DX2 analytically ! ! D39 D(7,9,11,13) -164.3285 calculate D2E/DX2 analytically ! ! D40 D(7,9,11,14) 79.4268 calculate D2E/DX2 analytically ! ! D41 D(10,9,11,1) 138.6567 calculate D2E/DX2 analytically ! ! D42 D(10,9,11,13) 15.8796 calculate D2E/DX2 analytically ! ! D43 D(10,9,11,14) -100.3651 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 -0.407830 0.914560 0.003953 2 1 0 -1.203949 1.285916 0.675492 3 1 0 -0.675746 1.269315 -1.010534 4 6 0 -0.407128 -0.626200 0.003854 5 1 0 -1.203007 -0.998369 0.675226 6 1 0 -0.674566 -0.981072 -1.010719 7 6 0 2.103320 -0.523548 -0.156828 8 1 0 2.920890 -1.118597 -0.548261 9 6 0 2.102728 0.814108 -0.156843 10 1 0 2.919773 1.409869 -0.548292 11 6 0 0.930452 1.559386 0.410035 12 6 0 0.931687 -1.269841 0.410047 13 1 0 0.942457 2.619265 0.094345 14 1 0 1.016902 1.568550 1.517508 15 1 0 1.018090 -1.278870 1.517524 16 1 0 0.944639 -2.329724 0.094411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.105746 0.000000 3 H 1.107617 1.766906 0.000000 4 C 1.540760 2.177661 2.166590 0.000000 5 H 2.177662 2.284285 2.874401 1.105746 0.000000 6 H 2.166594 2.874507 2.250388 1.107617 1.766907 7 C 2.898254 3.860692 3.415608 2.517678 3.442320 8 H 3.939422 4.928849 4.341845 3.409251 4.303243 9 C 2.517706 3.442310 2.942095 2.898221 3.860737 10 H 3.409288 4.303265 3.627834 3.939379 4.928886 11 C 1.540033 2.168160 2.163800 2.594396 3.341270 12 C 2.594384 3.341152 3.324035 1.540031 2.168164 13 H 2.176572 2.592799 2.379433 3.516050 4.245905 14 H 2.179085 2.391872 3.057056 3.022571 3.496642 15 H 3.022462 3.496370 3.969056 2.179088 2.391949 16 H 3.516068 4.245815 4.098736 2.176573 2.592728 6 7 8 9 10 6 H 0.000000 7 C 2.941956 0.000000 8 H 3.627683 1.084309 0.000000 9 C 3.415426 1.337656 2.134935 0.000000 10 H 4.341625 2.134934 2.528467 1.084309 0.000000 11 C 3.323937 2.456739 3.471566 1.500341 2.213175 12 C 2.163796 1.500341 2.213178 2.456734 3.471562 13 H 4.098580 3.359757 4.277705 2.160537 2.405286 14 H 3.969077 2.891467 3.887587 2.133460 2.813116 15 H 3.057087 2.133469 2.813148 2.891453 3.887584 16 H 2.379496 2.160540 2.405291 3.359758 4.277707 11 12 13 14 15 11 C 0.000000 12 C 2.829228 0.000000 13 H 1.105960 3.901914 0.000000 14 H 1.110879 3.047982 1.770575 0.000000 15 H 3.047936 1.110878 4.150496 2.847421 0.000000 16 H 3.901923 1.105959 4.948990 4.150539 1.770576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.770551 -1.214190 -0.175501 2 1 0 -1.142383 -2.052770 0.441913 3 1 0 -1.125442 -1.414208 -1.205481 4 6 0 0.770209 -1.214379 -0.175583 5 1 0 1.141902 -2.053141 0.441667 6 1 0 1.124946 -1.414327 -1.205631 7 6 0 0.669021 1.301258 -0.169852 8 1 0 1.264553 2.142584 -0.506360 9 6 0 -0.668635 1.301447 -0.169881 10 1 0 -1.263914 2.142941 -0.506415 11 6 0 -1.414606 0.094674 0.318228 12 6 0 1.414621 0.094261 0.318268 13 1 0 -2.474472 0.128151 0.004043 14 1 0 -1.423742 0.107684 1.428994 15 1 0 1.423679 0.107213 1.429033 16 1 0 2.474518 0.127446 0.004159 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088526 4.6008553 2.5802368 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 146.4656737668 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\fp1615\Desktop\TRANSITION STATES LAB 3RD YEAR\ex1\ex1_optimisedPRODUCT.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) = -0.178023337253E-02 A.U. after 2 cycles NFock= 1 Conv=0.30D-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 4.243392 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.877796 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.871826 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243391 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.877797 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871824 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.156159 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865572 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.156157 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865573 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.254794 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 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 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 13 H 0.871310 0.000000 0.000000 0.000000 14 H 0.000000 0.859153 0.000000 0.000000 15 H 0.000000 0.000000 0.859152 0.000000 16 H 0.000000 0.000000 0.000000 0.871310 Mulliken charges: 1 1 C -0.243392 2 H 0.122204 3 H 0.128174 4 C -0.243391 5 H 0.122203 6 H 0.128176 7 C -0.156159 8 H 0.134428 9 C -0.156157 10 H 0.134427 11 C -0.254794 12 C -0.254794 13 H 0.128690 14 H 0.140847 15 H 0.140848 16 H 0.128690 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006985 4 C 0.006988 7 C -0.021731 9 C -0.021729 11 C 0.014743 12 C 0.014744 APT charges: 1 1 C -0.218683 2 H 0.111870 3 H 0.116735 4 C -0.218683 5 H 0.111872 6 H 0.116735 7 C -0.143339 8 H 0.146464 9 C -0.143334 10 H 0.146464 11 C -0.271753 12 C -0.271750 13 H 0.129019 14 H 0.129668 15 H 0.129668 16 H 0.129018 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.009923 4 C 0.009925 7 C 0.003125 9 C 0.003130 11 C -0.013067 12 C -0.013063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656737668D+02 E-N=-2.509985811302D+02 KE=-2.116451021414D+01 Exact polarizability: 57.668 -0.003 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 -0.002 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 --- -43.2549 -2.4186 -0.8136 -0.0043 0.2586 0.6797 Low frequencies --- 3.2300 170.1317 366.9303 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6170698 2.1082845 5.5104656 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 -- -43.2541 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 0.00 -0.05 0.14 0.00 -0.03 0.06 -0.05 -0.02 0.00 2 1 0.17 0.08 0.41 0.02 0.04 0.17 -0.05 -0.03 -0.01 3 1 -0.16 -0.33 0.25 0.02 -0.19 0.08 -0.07 0.00 0.00 4 6 0.00 0.05 -0.14 0.00 -0.03 0.06 -0.05 0.02 0.00 5 1 0.17 -0.08 -0.41 -0.02 0.04 0.17 -0.05 0.03 0.01 6 1 -0.16 0.33 -0.25 -0.02 -0.19 0.08 -0.07 0.00 0.00 7 6 0.02 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 8 1 0.04 0.00 0.08 -0.03 0.11 0.23 -0.01 0.18 0.45 9 6 0.02 0.00 -0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 10 1 0.04 0.00 -0.08 0.03 0.11 0.23 -0.01 -0.18 -0.45 11 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 0.04 -0.01 0.03 12 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 0.04 0.01 -0.03 13 1 0.01 0.00 -0.18 0.00 0.00 -0.41 -0.04 -0.01 0.31 14 1 -0.15 0.11 -0.06 -0.38 0.01 -0.13 0.33 0.09 0.04 15 1 -0.15 -0.11 0.06 0.38 0.01 -0.13 0.33 -0.09 -0.04 16 1 0.01 0.00 0.18 0.00 0.00 -0.41 -0.04 0.01 -0.31 4 5 6 A A A Frequencies -- 451.6905 507.7569 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 0.02 -0.14 0.00 0.20 0.19 0.06 0.02 0.05 0.06 2 1 -0.02 -0.01 0.17 0.12 0.22 0.06 0.00 -0.07 -0.14 3 1 -0.07 -0.28 0.07 0.18 0.27 0.05 0.03 0.30 -0.01 4 6 -0.02 -0.14 0.00 0.20 -0.19 -0.06 0.02 -0.05 -0.06 5 1 0.02 -0.01 0.17 0.12 -0.22 -0.06 0.00 0.07 0.14 6 1 0.07 -0.28 0.07 0.18 -0.27 -0.05 0.03 -0.30 0.01 7 6 0.00 0.16 0.01 -0.18 -0.14 0.10 0.07 0.12 0.01 8 1 0.09 0.18 0.26 -0.06 -0.16 0.20 0.01 0.22 0.20 9 6 0.00 0.16 0.01 -0.18 0.14 -0.10 0.07 -0.12 -0.01 10 1 -0.09 0.18 0.26 -0.06 0.16 -0.20 0.01 -0.22 -0.20 11 6 0.20 -0.01 -0.06 -0.03 0.15 0.03 -0.06 -0.01 0.09 12 6 -0.20 -0.01 -0.06 -0.03 -0.15 -0.03 -0.06 0.01 -0.09 13 1 0.15 -0.02 0.10 -0.05 -0.11 0.05 0.02 0.00 -0.25 14 1 0.38 -0.01 -0.05 -0.01 0.27 0.03 -0.43 0.07 0.06 15 1 -0.38 -0.01 -0.05 -0.01 -0.27 -0.03 -0.43 -0.07 -0.06 16 1 -0.15 -0.02 0.10 -0.05 0.11 -0.05 0.02 0.00 0.25 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 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.06 -0.01 0.02 0.04 0.08 0.10 -0.03 2 1 -0.23 -0.19 -0.33 -0.07 -0.04 -0.10 0.27 0.09 0.13 3 1 0.22 0.34 -0.11 0.10 0.13 -0.04 -0.15 0.00 0.07 4 6 -0.02 -0.04 0.06 0.01 0.02 0.04 -0.08 0.10 -0.03 5 1 0.23 -0.19 -0.33 0.07 -0.04 -0.10 -0.27 0.09 0.13 6 1 -0.22 0.34 -0.11 -0.10 0.13 -0.04 0.15 0.00 0.07 7 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 8 1 0.04 -0.02 -0.06 -0.02 0.22 0.56 0.08 0.01 0.29 9 6 0.00 0.04 -0.01 0.00 -0.04 -0.06 0.01 -0.06 -0.05 10 1 -0.04 -0.02 -0.06 0.02 0.22 0.56 -0.08 0.01 0.29 11 6 0.05 -0.01 0.01 -0.04 -0.01 -0.02 0.12 -0.04 0.06 12 6 -0.05 -0.01 0.01 0.04 -0.01 -0.02 -0.12 -0.04 0.06 13 1 0.11 -0.05 -0.24 -0.09 -0.04 0.18 0.20 -0.15 -0.33 14 1 -0.19 0.07 0.00 0.16 0.12 -0.01 -0.26 0.05 0.03 15 1 0.19 0.07 0.00 -0.16 0.12 -0.01 0.26 0.05 0.03 16 1 -0.11 -0.05 -0.24 0.09 -0.04 0.18 -0.20 -0.15 -0.33 10 11 12 A A A Frequencies -- 913.0246 939.2882 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 0.05 0.10 -0.07 -0.01 -0.01 -0.04 0.12 0.12 0.07 2 1 0.10 0.28 0.26 -0.01 0.05 0.06 -0.01 0.11 0.00 3 1 0.06 -0.24 0.02 -0.03 -0.13 0.01 0.37 0.03 -0.04 4 6 0.05 -0.10 0.07 -0.01 0.01 0.04 -0.12 0.12 0.07 5 1 0.10 -0.28 -0.26 -0.01 -0.05 -0.06 0.01 0.11 0.00 6 1 0.06 0.24 -0.02 -0.03 0.13 -0.01 -0.37 0.03 -0.04 7 6 0.06 0.09 -0.06 -0.03 -0.07 -0.09 0.01 -0.02 0.07 8 1 0.04 0.12 0.04 -0.02 0.20 0.60 0.01 -0.14 -0.21 9 6 0.06 -0.09 0.06 -0.03 0.07 0.09 -0.01 -0.02 0.07 10 1 0.04 -0.12 -0.04 -0.02 -0.20 -0.60 -0.01 -0.14 -0.21 11 6 -0.12 0.01 -0.03 0.04 0.01 0.02 0.03 -0.07 -0.12 12 6 -0.12 -0.01 0.03 0.04 -0.01 -0.02 -0.03 -0.07 -0.12 13 1 -0.19 0.10 0.31 0.07 0.06 -0.10 -0.04 -0.29 0.15 14 1 0.18 -0.19 0.00 -0.08 -0.18 0.01 0.31 -0.11 -0.08 15 1 0.18 0.19 0.00 -0.08 0.18 -0.01 -0.31 -0.11 -0.08 16 1 -0.19 -0.10 -0.31 0.07 -0.06 0.10 0.04 -0.29 0.15 13 14 15 A A A Frequencies -- 989.4735 1048.8266 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 -0.03 0.11 -0.04 0.04 -0.02 -0.01 0.01 -0.04 -0.12 2 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 0.23 0.02 0.10 3 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 -0.04 -0.30 -0.01 4 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 0.01 0.04 0.12 5 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 0.23 -0.02 -0.10 6 1 -0.14 0.08 -0.04 0.10 0.00 0.03 -0.04 0.30 0.01 7 6 -0.05 0.08 0.02 0.04 0.14 -0.04 -0.01 -0.02 0.11 8 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 0.13 -0.21 -0.14 9 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 -0.01 0.02 -0.11 10 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 0.13 0.21 0.14 11 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 -0.01 0.03 0.14 12 6 0.13 0.02 0.01 0.10 -0.08 0.04 -0.01 -0.03 -0.14 13 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 0.07 0.22 -0.15 14 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 -0.27 -0.23 0.09 15 1 -0.10 0.03 0.01 0.08 0.09 0.02 -0.27 0.23 -0.09 16 1 0.15 0.02 0.22 0.12 -0.48 0.11 0.07 -0.22 0.15 16 17 18 A A A Frequencies -- 1117.7039 1143.1410 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 -0.03 -0.03 0.01 0.00 0.06 0.01 -0.06 0.04 2 1 0.00 0.00 0.00 0.08 -0.10 -0.07 -0.38 0.11 0.01 3 1 -0.17 0.09 0.01 -0.04 0.18 0.03 0.49 -0.20 -0.10 4 6 -0.02 -0.03 -0.03 0.01 0.00 -0.06 0.01 0.06 -0.04 5 1 0.00 0.00 0.00 0.08 0.10 0.07 -0.38 -0.11 -0.01 6 1 0.17 0.09 0.01 -0.04 -0.18 -0.03 0.49 0.20 0.10 7 6 0.00 -0.04 0.05 -0.02 0.01 0.02 -0.01 0.02 0.00 8 1 -0.25 0.07 -0.10 -0.12 0.05 -0.04 -0.08 0.05 -0.03 9 6 0.00 -0.04 0.05 -0.02 -0.01 -0.02 -0.01 -0.02 0.00 10 1 0.25 0.07 -0.10 -0.12 -0.05 0.04 -0.08 -0.05 0.03 11 6 0.02 0.05 -0.02 0.01 0.02 -0.04 0.00 0.04 0.03 12 6 -0.02 0.05 -0.02 0.01 -0.02 0.04 0.00 -0.04 -0.03 13 1 0.00 -0.31 0.01 0.02 0.50 -0.01 0.01 0.18 -0.01 14 1 0.06 0.52 -0.01 0.07 -0.41 -0.03 -0.01 0.06 0.02 15 1 -0.05 0.52 -0.01 0.07 0.41 0.03 -0.01 -0.06 -0.02 16 1 0.00 -0.31 0.01 0.02 -0.50 0.01 0.01 -0.18 0.01 19 20 21 A A A Frequencies -- 1164.2744 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 -0.03 0.02 0.05 -0.10 0.03 -0.01 -0.01 0.04 0.06 2 1 0.42 -0.29 -0.11 -0.16 0.11 0.05 -0.29 0.12 0.02 3 1 -0.26 0.24 0.08 0.00 -0.02 -0.02 0.06 0.01 0.02 4 6 0.03 0.02 0.05 0.10 0.03 -0.01 -0.01 -0.04 -0.06 5 1 -0.42 -0.29 -0.11 0.16 0.11 0.05 -0.29 -0.12 -0.02 6 1 0.26 0.24 0.08 0.00 -0.02 -0.02 0.06 -0.01 -0.02 7 6 -0.01 -0.01 0.02 0.00 0.00 0.02 0.01 -0.03 0.04 8 1 0.03 -0.06 -0.04 0.47 -0.32 0.06 0.28 -0.21 0.05 9 6 0.01 -0.01 0.02 0.00 0.00 0.02 0.01 0.03 -0.04 10 1 -0.03 -0.06 -0.04 -0.47 -0.32 0.06 0.28 0.21 -0.05 11 6 0.02 -0.02 -0.06 0.02 -0.04 -0.02 -0.01 -0.08 0.01 12 6 -0.02 -0.02 -0.06 -0.02 -0.04 -0.02 -0.01 0.08 -0.01 13 1 0.00 0.27 0.02 -0.01 -0.03 0.04 -0.01 -0.24 0.00 14 1 0.10 0.05 -0.05 -0.04 0.33 -0.02 -0.03 -0.45 0.01 15 1 -0.10 0.05 -0.05 0.04 0.33 -0.02 -0.03 0.45 -0.01 16 1 0.00 0.27 0.02 0.01 -0.03 0.04 -0.01 0.24 0.00 22 23 24 A A A Frequencies -- 1240.6959 1258.4824 1272.6708 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4176 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.02 0.19 -0.08 -0.03 0.01 0.04 0.01 2 1 0.22 -0.15 -0.11 0.02 -0.03 -0.05 -0.07 -0.12 -0.23 3 1 0.39 -0.34 -0.08 -0.01 -0.01 0.02 -0.06 -0.25 0.08 4 6 0.00 0.01 -0.02 -0.19 -0.08 -0.03 0.01 -0.04 -0.01 5 1 -0.22 -0.15 -0.11 -0.02 -0.03 -0.05 -0.07 0.12 0.23 6 1 -0.39 -0.34 -0.08 0.01 -0.01 0.02 -0.06 0.25 -0.08 7 6 -0.01 0.00 0.01 -0.01 -0.04 0.01 0.00 -0.02 0.01 8 1 -0.08 0.04 -0.03 0.45 -0.31 0.14 -0.02 0.00 0.00 9 6 0.01 0.00 0.01 0.01 -0.04 0.01 0.00 0.02 -0.01 10 1 0.08 0.04 -0.03 -0.45 -0.31 0.14 -0.02 0.00 0.00 11 6 0.00 -0.02 0.03 -0.06 0.11 0.01 0.04 -0.03 -0.03 12 6 0.00 -0.02 0.03 0.06 0.11 0.01 0.04 0.03 0.03 13 1 0.03 0.20 -0.03 -0.01 0.25 -0.07 -0.10 0.11 0.40 14 1 0.00 0.30 0.02 0.18 0.11 0.00 -0.41 0.07 -0.02 15 1 0.00 0.30 0.02 -0.18 0.11 0.00 -0.41 -0.07 0.02 16 1 -0.03 0.20 -0.03 0.01 0.25 -0.07 -0.10 -0.11 -0.40 25 26 27 A A A Frequencies -- 1277.9468 1281.1606 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4139 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.01 -0.04 0.02 0.00 -0.02 -0.05 -0.02 2 1 0.14 0.16 0.35 -0.02 0.00 -0.01 0.26 0.15 0.39 3 1 0.17 0.35 -0.15 -0.02 -0.01 0.01 0.29 0.36 -0.19 4 6 -0.03 0.05 0.01 0.04 0.02 0.00 0.02 -0.05 -0.02 5 1 0.14 -0.16 -0.35 0.02 0.00 -0.01 -0.26 0.15 0.39 6 1 0.17 -0.35 0.15 0.03 -0.01 0.01 -0.29 0.36 -0.19 7 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 10 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.03 -0.01 -0.02 -0.05 -0.01 0.03 0.00 0.01 0.01 12 6 0.03 0.01 0.02 0.05 -0.01 0.03 0.00 0.01 0.01 13 1 -0.06 -0.01 0.26 0.12 -0.09 -0.48 0.01 0.01 -0.02 14 1 -0.28 -0.02 -0.02 0.49 -0.02 0.03 0.02 0.01 0.00 15 1 -0.28 0.02 0.02 -0.49 -0.02 0.03 -0.02 0.01 0.00 16 1 -0.06 0.01 -0.26 -0.12 -0.09 -0.48 -0.01 0.01 -0.02 28 29 30 A A A Frequencies -- 1300.5481 1322.9226 1339.9966 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3789 5.1777 28.6370 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.08 -0.01 0.06 -0.06 -0.02 -0.08 0.00 0.01 2 1 -0.16 -0.02 -0.09 -0.24 0.12 0.01 0.26 -0.23 -0.13 3 1 -0.22 0.03 0.07 -0.28 0.12 0.07 0.17 -0.15 -0.03 4 6 0.04 0.08 0.01 0.06 0.06 0.02 0.08 0.00 0.01 5 1 -0.16 0.02 0.09 -0.24 -0.12 -0.01 -0.26 -0.23 -0.13 6 1 -0.22 -0.03 -0.07 -0.28 -0.12 -0.07 -0.17 -0.15 -0.03 7 6 0.02 0.03 0.00 -0.08 0.10 -0.04 0.00 -0.05 0.01 8 1 -0.19 0.13 -0.07 0.43 -0.24 0.10 0.14 -0.12 0.07 9 6 0.02 -0.03 0.00 -0.08 -0.10 0.04 0.00 -0.05 0.01 10 1 -0.19 -0.13 0.07 0.43 0.24 -0.10 -0.14 -0.12 0.07 11 6 0.00 0.16 -0.01 0.02 0.02 -0.01 0.04 0.15 -0.02 12 6 0.00 -0.16 0.01 0.02 -0.02 0.01 -0.04 0.15 -0.02 13 1 -0.05 -0.41 0.12 0.01 0.19 0.02 0.00 -0.41 0.01 14 1 -0.12 -0.34 -0.01 -0.02 0.14 -0.01 -0.04 -0.27 -0.01 15 1 -0.12 0.34 0.01 -0.02 -0.14 0.01 0.04 -0.27 -0.01 16 1 -0.05 0.41 -0.12 0.01 -0.19 -0.02 0.00 -0.41 0.01 31 32 33 A A A Frequencies -- 1358.4528 1786.2607 2655.9741 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 0.08 -0.06 -0.03 -0.01 0.00 0.00 0.00 0.02 -0.05 2 1 -0.35 0.23 0.10 0.02 -0.01 -0.01 -0.15 -0.33 0.22 3 1 -0.32 0.17 0.07 0.01 -0.01 0.00 0.15 0.10 0.42 4 6 0.08 0.06 0.03 0.01 0.00 0.00 0.00 -0.02 0.05 5 1 -0.35 -0.23 -0.10 -0.02 -0.01 -0.01 -0.15 0.33 -0.22 6 1 -0.32 -0.17 -0.07 -0.01 -0.01 0.00 0.15 -0.10 -0.42 7 6 0.06 -0.10 0.04 0.59 -0.06 0.03 0.00 0.00 0.00 8 1 -0.27 0.14 -0.05 0.12 0.24 -0.09 0.01 0.01 -0.01 9 6 0.06 0.10 -0.04 -0.59 -0.06 0.03 0.00 0.00 0.00 10 1 -0.27 -0.14 0.05 -0.12 0.24 -0.09 0.01 -0.02 0.01 11 6 -0.06 -0.09 0.02 0.05 0.02 -0.01 0.01 0.00 0.02 12 6 -0.06 0.09 -0.02 -0.05 0.02 -0.01 0.01 0.00 -0.02 13 1 -0.03 0.18 0.02 0.01 0.21 -0.11 -0.19 0.01 -0.04 14 1 0.01 0.11 0.00 0.00 0.07 0.03 0.01 0.00 -0.28 15 1 0.01 -0.11 0.00 0.00 0.07 0.03 0.01 0.00 0.28 16 1 -0.03 -0.18 -0.02 -0.01 0.21 -0.11 -0.19 -0.01 0.04 34 35 36 A A A Frequencies -- 2667.1398 2675.5286 2688.3134 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5777 7.1254 94.2646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.03 0.00 0.01 -0.03 0.00 0.02 -0.05 2 1 -0.07 -0.16 0.10 -0.09 -0.21 0.14 -0.16 -0.35 0.23 3 1 0.09 0.05 0.24 0.07 0.05 0.20 0.15 0.10 0.39 4 6 0.00 0.01 -0.03 0.00 -0.01 0.03 0.00 0.02 -0.05 5 1 0.07 -0.16 0.10 -0.09 0.21 -0.14 0.16 -0.35 0.23 6 1 -0.09 0.05 0.24 0.07 -0.05 -0.20 -0.15 0.10 0.39 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.02 -0.03 0.01 -0.03 -0.04 0.01 0.02 0.02 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.03 0.01 -0.03 0.04 -0.01 -0.02 0.02 -0.01 11 6 0.03 0.00 0.04 -0.03 0.00 -0.04 -0.02 0.00 -0.02 12 6 -0.03 0.00 0.04 -0.03 0.00 0.04 0.02 0.00 -0.02 13 1 -0.37 0.01 -0.09 0.39 -0.01 0.09 0.23 -0.01 0.06 14 1 0.03 0.00 -0.49 -0.03 0.00 0.46 -0.02 0.00 0.23 15 1 -0.03 0.00 -0.49 -0.03 0.00 -0.46 0.02 0.00 0.23 16 1 0.37 0.01 -0.09 0.39 0.01 -0.09 -0.23 -0.01 0.06 37 38 39 A A A Frequencies -- 2739.9556 2741.0033 2741.6124 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6532 43.8272 35.2427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 -0.03 -0.01 2 1 0.16 0.38 -0.29 0.02 0.04 -0.04 0.15 0.35 -0.27 3 1 0.15 0.08 0.45 0.03 0.02 0.09 0.15 0.08 0.45 4 6 -0.03 0.03 0.01 0.00 0.01 0.01 0.02 -0.03 -0.01 5 1 0.16 -0.38 0.29 0.02 -0.04 0.04 -0.15 0.35 -0.27 6 1 0.15 -0.08 -0.45 0.03 -0.02 -0.09 -0.15 0.08 0.45 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.00 -0.01 -0.02 0.01 0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.01 0.01 -0.01 11 6 -0.01 -0.01 0.00 0.04 0.00 -0.02 0.01 -0.01 -0.01 12 6 -0.01 0.01 0.00 0.04 0.00 0.02 -0.01 -0.01 -0.01 13 1 0.11 -0.01 0.03 -0.51 0.02 -0.16 -0.12 0.00 -0.04 14 1 0.00 0.00 -0.04 0.00 0.00 0.45 0.00 0.00 0.16 15 1 0.00 0.00 0.04 0.00 0.00 -0.45 0.00 0.00 0.16 16 1 0.11 0.01 -0.03 -0.51 -0.02 0.16 0.12 0.00 -0.04 40 41 42 A A A Frequencies -- 2742.4813 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.05 0.13 -0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 3 1 0.03 0.02 0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 4 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 -0.05 0.13 -0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 6 1 -0.03 0.02 0.11 0.00 0.00 0.00 0.01 0.00 -0.02 7 6 0.00 -0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 8 1 0.03 0.04 -0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 9 6 0.00 -0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 10 1 -0.03 0.04 -0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 11 6 -0.04 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.00 12 6 0.04 0.00 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 13 1 0.49 -0.02 0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 14 1 0.00 0.00 -0.43 0.00 0.00 -0.05 0.00 0.00 0.00 15 1 0.00 0.00 -0.43 0.00 0.00 0.05 0.00 0.00 0.00 16 1 -0.50 -0.01 0.15 -0.01 0.00 0.00 0.07 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 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 391.58146 392.26211 699.44789 X 0.00187 1.00000 0.00000 Y 0.99999 -0.00187 -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 0.631273D-49 -49.199783 -113.286687 Total V=0 0.110883D+14 13.044866 30.036914 Vib (Bot) 0.184076D-61 -61.735004 -142.150099 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 0.000037907 -0.000024929 0.000008035 2 1 -0.000008941 -0.000004320 0.000006964 3 1 -0.000002400 0.000003558 -0.000015730 4 6 0.000037814 0.000024992 0.000007988 5 1 -0.000008972 0.000004315 0.000006884 6 1 -0.000002344 -0.000003562 -0.000015739 7 6 -0.000050496 0.000060810 0.000013139 8 1 0.000024765 -0.000017033 -0.000001875 9 6 -0.000050584 -0.000060924 0.000013262 10 1 0.000024828 0.000017115 -0.000001905 11 6 -0.000017413 -0.000095352 -0.000000591 12 6 -0.000017444 0.000095319 -0.000000537 13 1 -0.000002463 0.000051360 -0.000024256 14 1 0.000019092 -0.000004936 0.000014280 15 1 0.000019080 0.000004964 0.000014298 16 1 -0.000002429 -0.000051378 -0.000024218 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095352 RMS 0.000031021 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067860 RMS 0.000016202 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: D5 D4 D2 D6 D8 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D1 D3 D7 D9 D15 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16982 Angle between quadratic step and forces= 61.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012160 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R2 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R3 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R4 2.91024 -0.00003 0.00000 -0.00013 -0.00013 2.91011 R5 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R6 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R7 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R8 2.04905 0.00003 0.00000 0.00011 0.00011 2.04916 R9 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R10 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R11 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R12 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R13 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R14 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R15 2.09926 0.00002 0.00000 0.00006 0.00006 2.09931 R16 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 A1 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A2 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A3 1.90170 0.00001 0.00000 0.00006 0.00006 1.90177 A4 1.89688 0.00000 0.00000 0.00001 0.00001 1.89689 A5 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A6 2.00240 -0.00001 0.00000 -0.00002 -0.00002 2.00238 A7 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A8 1.89689 0.00001 0.00000 0.00002 0.00002 1.89690 A9 2.00239 -0.00001 0.00000 -0.00003 -0.00003 2.00236 A10 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A11 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A12 1.89399 0.00000 0.00000 0.00000 0.00000 1.89400 A13 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A14 2.04006 0.00000 0.00000 0.00001 0.00001 2.04007 A15 2.09102 0.00000 0.00000 -0.00005 -0.00005 2.09097 A16 2.15209 0.00000 0.00000 0.00004 0.00004 2.15213 A17 2.09103 0.00000 0.00000 -0.00004 -0.00004 2.09099 A18 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A19 1.95127 0.00001 0.00000 0.00007 0.00007 1.95134 A20 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91276 A21 1.91129 0.00001 0.00000 0.00019 0.00019 1.91148 A22 1.93875 0.00000 0.00000 -0.00004 -0.00004 1.93871 A23 1.89649 -0.00001 0.00000 -0.00016 -0.00016 1.89633 A24 1.85024 0.00000 0.00000 0.00004 0.00004 1.85028 A25 1.95124 0.00001 0.00000 0.00004 0.00004 1.95128 A26 1.91130 0.00001 0.00000 0.00020 0.00020 1.91150 A27 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A28 1.89650 -0.00001 0.00000 -0.00015 -0.00015 1.89635 A29 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85029 D1 0.00015 0.00000 0.00000 0.00015 0.00015 0.00029 D2 2.01371 0.00000 0.00000 0.00013 0.00013 2.01384 D3 -2.14613 0.00000 0.00000 0.00012 0.00012 -2.14601 D4 -2.01341 0.00000 0.00000 0.00017 0.00017 -2.01324 D5 0.00015 0.00000 0.00000 0.00015 0.00015 0.00030 D6 2.12350 0.00000 0.00000 0.00014 0.00014 2.12364 D7 2.14642 0.00000 0.00000 0.00017 0.00017 2.14659 D8 -2.12320 0.00000 0.00000 0.00015 0.00015 -2.12305 D9 0.00014 0.00000 0.00000 0.00014 0.00014 0.00029 D10 2.83887 0.00000 0.00000 -0.00010 -0.00010 2.83877 D11 -1.28678 -0.00001 0.00000 -0.00018 -0.00018 -1.28695 D12 0.73602 0.00000 0.00000 -0.00007 -0.00007 0.73595 D13 -1.43875 0.00000 0.00000 -0.00007 -0.00007 -1.43882 D14 0.71879 0.00000 0.00000 -0.00014 -0.00014 0.71864 D15 2.74158 0.00001 0.00000 -0.00004 -0.00004 2.74155 D16 0.68617 0.00001 0.00000 -0.00006 -0.00006 0.68611 D17 2.84371 0.00000 0.00000 -0.00014 -0.00014 2.84357 D18 -1.41668 0.00001 0.00000 -0.00003 -0.00003 -1.41671 D19 -0.68638 -0.00001 0.00000 -0.00014 -0.00014 -0.68653 D20 1.41647 -0.00001 0.00000 -0.00018 -0.00018 1.41629 D21 -2.84391 0.00000 0.00000 -0.00006 -0.00006 -2.84397 D22 -2.83908 0.00000 0.00000 -0.00011 -0.00011 -2.83918 D23 -0.73623 0.00000 0.00000 -0.00014 -0.00014 -0.73636 D24 1.28658 0.00001 0.00000 -0.00002 -0.00002 1.28656 D25 1.43854 0.00000 0.00000 -0.00014 -0.00014 1.43839 D26 -2.74180 -0.00001 0.00000 -0.00018 -0.00018 -2.74197 D27 -0.71899 0.00000 0.00000 -0.00006 -0.00006 -0.71905 D28 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D29 -3.13772 0.00001 0.00000 0.00030 0.00030 -3.13742 D30 3.13774 -0.00001 0.00000 -0.00028 -0.00028 3.13746 D31 0.00002 0.00000 0.00000 0.00002 0.00002 0.00004 D32 -2.41996 0.00000 0.00000 -0.00021 -0.00021 -2.42017 D33 1.75176 -0.00001 0.00000 -0.00038 -0.00038 1.75138 D34 -0.27711 0.00000 0.00000 -0.00033 -0.00033 -0.27743 D35 0.72525 0.00001 0.00000 0.00005 0.00005 0.72530 D36 -1.38622 0.00000 0.00000 -0.00012 -0.00012 -1.38634 D37 2.86810 0.00000 0.00000 -0.00006 -0.00006 2.86804 D38 -0.72521 -0.00001 0.00000 -0.00001 -0.00001 -0.72522 D39 -2.86807 0.00000 0.00000 0.00009 0.00009 -2.86798 D40 1.38626 0.00000 0.00000 0.00016 0.00016 1.38642 D41 2.42002 0.00000 0.00000 0.00027 0.00027 2.42028 D42 0.27715 0.00000 0.00000 0.00037 0.00037 0.27752 D43 -1.75170 0.00001 0.00000 0.00044 0.00044 -1.75126 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000442 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-4.862190D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1057 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5408 -DE/DX = -0.0001 ! ! R4 R(1,11) 1.54 -DE/DX = 0.0 ! ! R5 R(4,5) 1.1057 -DE/DX = 0.0 ! ! R6 R(4,6) 1.1076 -DE/DX = 0.0 ! ! R7 R(4,12) 1.54 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0843 -DE/DX = 0.0 ! ! R9 R(7,9) 1.3377 -DE/DX = -0.0001 ! ! R10 R(7,12) 1.5003 -DE/DX = 0.0 ! ! R11 R(9,10) 1.0843 -DE/DX = 0.0 ! ! R12 R(9,11) 1.5003 -DE/DX = 0.0 ! ! R13 R(11,13) 1.106 -DE/DX = 0.0001 ! ! R14 R(11,14) 1.1109 -DE/DX = 0.0 ! ! R15 R(12,15) 1.1109 -DE/DX = 0.0 ! ! R16 R(12,16) 1.106 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.9342 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6461 -DE/DX = 0.0 ! ! A3 A(2,1,11) 108.9596 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.6834 -DE/DX = 0.0 ! ! A5 A(3,1,11) 108.5181 -DE/DX = 0.0 ! ! A6 A(4,1,11) 114.7292 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.6462 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6836 -DE/DX = 0.0 ! ! A9 A(1,4,12) 114.7285 -DE/DX = 0.0 ! ! A10 A(5,4,6) 105.9343 -DE/DX = 0.0 ! ! A11 A(5,4,12) 108.9601 -DE/DX = 0.0 ! ! A12 A(6,4,12) 108.5179 -DE/DX = 0.0 ! ! A13 A(8,7,9) 123.3061 -DE/DX = 0.0 ! ! A14 A(8,7,12) 116.8869 -DE/DX = 0.0 ! ! A15 A(9,7,12) 119.8066 -DE/DX = 0.0 ! ! A16 A(7,9,10) 123.306 -DE/DX = 0.0 ! ! A17 A(7,9,11) 119.8071 -DE/DX = 0.0 ! ! A18 A(10,9,11) 116.8866 -DE/DX = 0.0 ! ! A19 A(1,11,9) 111.7997 -DE/DX = 0.0 ! ! A20 A(1,11,13) 109.5986 -DE/DX = 0.0 ! ! A21 A(1,11,14) 109.5091 -DE/DX = 0.0 ! ! A22 A(9,11,13) 111.0824 -DE/DX = 0.0 ! ! A23 A(9,11,14) 108.6609 -DE/DX = 0.0 ! ! A24 A(13,11,14) 106.0108 -DE/DX = 0.0 ! ! A25 A(4,12,7) 111.7979 -DE/DX = 0.0 ! ! A26 A(4,12,15) 109.5095 -DE/DX = 0.0 ! ! A27 A(4,12,16) 109.5989 -DE/DX = 0.0 ! ! A28 A(7,12,15) 108.6616 -DE/DX = 0.0 ! ! A29 A(7,12,16) 111.0827 -DE/DX = 0.0 ! ! A30 A(15,12,16) 106.011 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.0084 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 115.3772 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) -122.9641 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -115.36 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 0.0088 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) 121.6675 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) 122.9808 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) -121.6504 -DE/DX = 0.0 ! ! D9 D(11,1,4,12) 0.0083 -DE/DX = 0.0 ! ! D10 D(2,1,11,9) 162.6552 -DE/DX = 0.0 ! ! D11 D(2,1,11,13) -73.7269 -DE/DX = 0.0 ! ! D12 D(2,1,11,14) 42.1706 -DE/DX = 0.0 ! ! D13 D(3,1,11,9) -82.4344 -DE/DX = 0.0 ! ! D14 D(3,1,11,13) 41.1834 -DE/DX = 0.0 ! ! D15 D(3,1,11,14) 157.081 -DE/DX = 0.0 ! ! D16 D(4,1,11,9) 39.3149 -DE/DX = 0.0 ! ! D17 D(4,1,11,13) 162.9327 -DE/DX = 0.0 ! ! D18 D(4,1,11,14) -81.1697 -DE/DX = 0.0 ! ! D19 D(1,4,12,7) -39.3269 -DE/DX = 0.0 ! ! D20 D(1,4,12,15) 81.1577 -DE/DX = 0.0 ! ! D21 D(1,4,12,16) -162.9441 -DE/DX = 0.0 ! ! D22 D(5,4,12,7) -162.6672 -DE/DX = 0.0 ! ! D23 D(5,4,12,15) -42.1827 -DE/DX = 0.0 ! ! D24 D(5,4,12,16) 73.7155 -DE/DX = 0.0 ! ! D25 D(6,4,12,7) 82.4221 -DE/DX = 0.0 ! ! D26 D(6,4,12,15) -157.0933 -DE/DX = 0.0 ! ! D27 D(6,4,12,16) -41.1951 -DE/DX = 0.0 ! ! D28 D(8,7,9,10) 0.0001 -DE/DX = 0.0 ! ! D29 D(8,7,9,11) -179.7779 -DE/DX = 0.0 ! ! D30 D(12,7,9,10) 179.779 -DE/DX = 0.0 ! ! D31 D(12,7,9,11) 0.0011 -DE/DX = 0.0 ! ! D32 D(8,7,12,4) -138.6535 -DE/DX = 0.0 ! ! D33 D(8,7,12,15) 100.3685 -DE/DX = 0.0 ! ! D34 D(8,7,12,16) -15.877 -DE/DX = 0.0 ! ! D35 D(9,7,12,4) 41.5536 -DE/DX = 0.0 ! ! D36 D(9,7,12,15) -79.4244 -DE/DX = 0.0 ! ! D37 D(9,7,12,16) 164.3301 -DE/DX = 0.0 ! ! D38 D(7,9,11,1) -41.5514 -DE/DX = 0.0 ! ! D39 D(7,9,11,13) -164.3285 -DE/DX = 0.0 ! ! D40 D(7,9,11,14) 79.4268 -DE/DX = 0.0 ! ! D41 D(10,9,11,1) 138.6567 -DE/DX = 0.0 ! ! D42 D(10,9,11,13) 15.8796 -DE/DX = 0.0 ! ! 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SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) 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 14:57:41 2018.