Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3108. 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 15-Dec-2016 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\fin al product cycloaddtion.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 1.26043 0.66547 -0.25699 C 1.25679 -0.67237 -0.25686 C 0.0864 -1.40867 0.32688 C -1.2498 -0.76707 -0.09234 C -1.24561 0.77384 -0.0925 C 0.09406 1.40824 0.32661 H 2.07208 1.26072 -0.65989 H 2.06519 -1.2721 -0.65965 H 0.09685 -2.47474 0.03202 H -2.05206 -1.13778 0.57206 H -2.04584 1.14904 0.57182 H 0.11031 2.47419 0.03155 H 0.17325 -1.39566 1.43465 H -1.50151 1.13058 -1.10944 H -1.50765 -1.12262 -1.10921 H 0.18084 1.39497 1.43438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3378 estimate D2E/DX2 ! ! R2 R(1,6) 1.5009 estimate D2E/DX2 ! ! R3 R(1,7) 1.0842 estimate D2E/DX2 ! ! R4 R(2,3) 1.5009 estimate D2E/DX2 ! ! R5 R(2,8) 1.0842 estimate D2E/DX2 ! ! R6 R(3,4) 1.5404 estimate D2E/DX2 ! ! R7 R(3,9) 1.1061 estimate D2E/DX2 ! ! R8 R(3,13) 1.1112 estimate D2E/DX2 ! ! R9 R(4,5) 1.5409 estimate D2E/DX2 ! ! R10 R(4,10) 1.1057 estimate D2E/DX2 ! ! R11 R(4,15) 1.1077 estimate D2E/DX2 ! ! R12 R(5,6) 1.5404 estimate D2E/DX2 ! ! R13 R(5,11) 1.1057 estimate D2E/DX2 ! ! R14 R(5,14) 1.1077 estimate D2E/DX2 ! ! R15 R(6,12) 1.1061 estimate D2E/DX2 ! ! R16 R(6,16) 1.1112 estimate D2E/DX2 ! ! A1 A(2,1,6) 119.5201 estimate D2E/DX2 ! ! A2 A(2,1,7) 123.4431 estimate D2E/DX2 ! ! A3 A(6,1,7) 117.0367 estimate D2E/DX2 ! ! A4 A(1,2,3) 119.5201 estimate D2E/DX2 ! ! A5 A(1,2,8) 123.4431 estimate D2E/DX2 ! ! A6 A(3,2,8) 117.0367 estimate D2E/DX2 ! ! A7 A(2,3,4) 111.484 estimate D2E/DX2 ! ! A8 A(2,3,9) 111.2083 estimate D2E/DX2 ! ! A9 A(2,3,13) 108.7249 estimate D2E/DX2 ! ! A10 A(4,3,9) 109.6987 estimate D2E/DX2 ! ! A11 A(4,3,13) 109.5251 estimate D2E/DX2 ! ! A12 A(9,3,13) 106.0379 estimate D2E/DX2 ! ! A13 A(3,4,5) 114.4678 estimate D2E/DX2 ! ! A14 A(3,4,10) 109.0391 estimate D2E/DX2 ! ! A15 A(3,4,15) 108.5463 estimate D2E/DX2 ! ! A16 A(5,4,10) 109.7136 estimate D2E/DX2 ! ! A17 A(5,4,15) 108.7557 estimate D2E/DX2 ! ! A18 A(10,4,15) 105.9695 estimate D2E/DX2 ! ! A19 A(4,5,6) 114.4677 estimate D2E/DX2 ! ! A20 A(4,5,11) 109.7136 estimate D2E/DX2 ! ! A21 A(4,5,14) 108.7558 estimate D2E/DX2 ! ! A22 A(6,5,11) 109.0392 estimate D2E/DX2 ! ! A23 A(6,5,14) 108.5462 estimate D2E/DX2 ! ! A24 A(11,5,14) 105.9695 estimate D2E/DX2 ! ! A25 A(1,6,5) 111.4838 estimate D2E/DX2 ! ! A26 A(1,6,12) 111.2084 estimate D2E/DX2 ! ! A27 A(1,6,16) 108.7249 estimate D2E/DX2 ! ! A28 A(5,6,12) 109.6987 estimate D2E/DX2 ! ! A29 A(5,6,16) 109.5252 estimate D2E/DX2 ! ! A30 A(12,6,16) 106.038 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -0.0002 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -179.8978 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 179.8977 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 0.0001 estimate D2E/DX2 ! ! D5 D(2,1,6,5) -42.7459 estimate D2E/DX2 ! ! D6 D(2,1,6,12) -165.5171 estimate D2E/DX2 ! ! D7 D(2,1,6,16) 78.0953 estimate D2E/DX2 ! ! D8 D(7,1,6,5) 137.3498 estimate D2E/DX2 ! ! D9 D(7,1,6,12) 14.5786 estimate D2E/DX2 ! ! D10 D(7,1,6,16) -101.809 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 42.7459 estimate D2E/DX2 ! ! D12 D(1,2,3,9) 165.5171 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -78.0955 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -137.3501 estimate D2E/DX2 ! ! D15 D(8,2,3,9) -14.5788 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 101.8086 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -40.4591 estimate D2E/DX2 ! ! D18 D(2,3,4,10) -163.7631 estimate D2E/DX2 ! ! D19 D(2,3,4,15) 81.2276 estimate D2E/DX2 ! ! D20 D(9,3,4,5) -164.0907 estimate D2E/DX2 ! ! D21 D(9,3,4,10) 72.6053 estimate D2E/DX2 ! ! D22 D(9,3,4,15) -42.404 estimate D2E/DX2 ! ! D23 D(13,3,4,5) 79.9132 estimate D2E/DX2 ! ! D24 D(13,3,4,10) -43.3908 estimate D2E/DX2 ! ! D25 D(13,3,4,15) -158.4001 estimate D2E/DX2 ! ! D26 D(3,4,5,6) -0.0007 estimate D2E/DX2 ! ! D27 D(3,4,5,11) -122.941 estimate D2E/DX2 ! ! D28 D(3,4,5,14) 121.5713 estimate D2E/DX2 ! ! D29 D(10,4,5,6) 122.9397 estimate D2E/DX2 ! ! D30 D(10,4,5,11) -0.0006 estimate D2E/DX2 ! ! D31 D(10,4,5,14) -115.4883 estimate D2E/DX2 ! ! D32 D(15,4,5,6) -121.5726 estimate D2E/DX2 ! ! D33 D(15,4,5,11) 115.487 estimate D2E/DX2 ! ! D34 D(15,4,5,14) -0.0006 estimate D2E/DX2 ! ! D35 D(4,5,6,1) 40.46 estimate D2E/DX2 ! ! D36 D(4,5,6,12) 164.0916 estimate D2E/DX2 ! ! D37 D(4,5,6,16) -79.9122 estimate D2E/DX2 ! ! D38 D(11,5,6,1) 163.7639 estimate D2E/DX2 ! ! D39 D(11,5,6,12) -72.6045 estimate D2E/DX2 ! ! D40 D(11,5,6,16) 43.3918 estimate D2E/DX2 ! ! D41 D(14,5,6,1) -81.2268 estimate D2E/DX2 ! ! D42 D(14,5,6,12) 42.4048 estimate D2E/DX2 ! ! D43 D(14,5,6,16) 158.4011 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 1.260433 0.665469 -0.256991 2 6 0 1.256794 -0.672365 -0.256863 3 6 0 0.086402 -1.408667 0.326882 4 6 0 -1.249801 -0.767066 -0.092344 5 6 0 -1.245608 0.773835 -0.092502 6 6 0 0.094063 1.408240 0.326609 7 1 0 2.072076 1.260719 -0.659893 8 1 0 2.065187 -1.272098 -0.659650 9 1 0 0.096851 -2.474742 0.032024 10 1 0 -2.052056 -1.137775 0.572061 11 1 0 -2.045841 1.149040 0.571818 12 1 0 0.110311 2.474185 0.031548 13 1 0 0.173251 -1.395658 1.434653 14 1 0 -1.501505 1.130582 -1.109444 15 1 0 -1.507648 -1.122622 -1.109211 16 1 0 0.180836 1.394969 1.434383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337839 0.000000 3 C 2.453833 1.500905 0.000000 4 C 2.894916 2.513773 1.540403 0.000000 5 C 2.513770 2.894914 2.591032 1.540907 0.000000 6 C 1.500905 2.453834 2.816917 2.591032 1.540403 7 H 1.084166 2.136336 3.470194 3.933051 3.400885 8 H 2.136335 1.084166 2.215285 3.400888 3.933047 9 H 3.361306 2.162750 1.106149 2.178324 3.517237 10 H 3.861554 3.442704 2.169446 1.105655 2.178590 11 H 3.442704 3.861557 3.338910 2.178590 1.105655 12 H 2.162750 3.361306 3.894141 3.517238 2.178324 13 H 2.879560 2.135051 1.111246 2.179891 3.008665 14 H 2.927680 3.403781 3.321486 2.167698 1.107665 15 H 3.403795 2.927690 2.164528 1.107666 2.167697 16 H 2.135052 2.879560 3.015933 3.008656 2.179892 6 7 8 9 10 6 C 0.000000 7 H 2.215284 0.000000 8 H 3.470194 2.532826 0.000000 9 H 3.894141 4.281814 2.408135 0.000000 10 H 3.338902 4.927367 4.299633 2.587841 0.000000 11 H 2.169447 4.299631 4.927370 4.244326 2.286823 12 H 1.106148 2.408135 4.281814 4.948945 4.244319 13 H 3.015937 3.879304 2.825030 1.771335 2.400533 14 H 2.164528 3.604097 4.323942 4.105612 2.876805 15 H 3.321494 4.323959 3.604109 2.388527 1.767282 16 H 1.111247 2.825032 3.879304 4.116835 3.484853 11 12 13 14 15 11 H 0.000000 12 H 2.587835 0.000000 13 H 3.484873 4.116837 0.000000 14 H 1.767282 2.388531 3.957161 0.000000 15 H 2.876797 4.105623 3.061244 2.253212 0.000000 16 H 2.400540 1.771335 2.790637 3.061246 3.957160 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 -0.668936 1.299471 -0.174817 2 6 0 0.668903 1.299488 -0.174820 3 6 0 1.408458 0.094145 0.328095 4 6 0 0.770469 -1.212225 -0.181032 5 6 0 -0.770438 -1.212242 -0.181039 6 6 0 -1.408460 0.094108 0.328098 7 1 0 -1.266442 2.134990 -0.521677 8 1 0 1.266385 2.135022 -0.521682 9 1 0 2.474471 0.127523 0.034722 10 1 0 1.143434 -2.056764 0.427345 11 1 0 -1.143389 -2.056797 0.427326 12 1 0 -2.474474 0.127459 0.034730 13 1 0 1.395321 0.105468 1.439206 14 1 0 -1.126585 -1.399406 -1.213052 15 1 0 1.126627 -1.399392 -1.213041 16 1 0 -1.395317 0.105428 1.439209 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6174736 4.6014191 2.5922518 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 146.5312713558 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) = -0.175943516737E-02 A.U. after 11 cycles NFock= 10 Conv=0.95D-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 -- -0.62597 -0.61635 -0.59257 -0.51298 -0.49759 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 4.156309 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156309 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254888 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243539 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243538 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254888 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865391 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865391 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.871404 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877754 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877754 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871404 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859087 0.000000 0.000000 0.000000 14 H 0.000000 0.871627 0.000000 0.000000 15 H 0.000000 0.000000 0.871627 0.000000 16 H 0.000000 0.000000 0.000000 0.859087 Mulliken charges: 1 1 C -0.156309 2 C -0.156309 3 C -0.254888 4 C -0.243539 5 C -0.243538 6 C -0.254888 7 H 0.134609 8 H 0.134609 9 H 0.128596 10 H 0.122246 11 H 0.122246 12 H 0.128596 13 H 0.140913 14 H 0.128373 15 H 0.128373 16 H 0.140913 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021701 2 C -0.021701 3 C 0.014621 4 C 0.007080 5 C 0.007080 6 C 0.014621 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4685 Z= 0.2181 Tot= 0.5167 N-N= 1.465312713558D+02 E-N=-2.511316242656D+02 KE=-2.116453810364D+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 0.000011768 0.000093201 0.000176323 2 6 0.000011144 -0.000092803 0.000176669 3 6 0.000015859 -0.000212919 -0.000191411 4 6 0.000001012 -0.000068759 0.000115921 5 6 0.000001387 0.000068954 0.000116419 6 6 0.000016766 0.000211862 -0.000191245 7 1 -0.000055028 -0.000036366 0.000072416 8 1 -0.000054805 0.000036517 0.000072355 9 1 -0.000001270 0.000220078 -0.000015433 10 1 0.000052085 0.000013299 -0.000004868 11 1 0.000052086 -0.000013560 -0.000004920 12 1 -0.000002371 -0.000219631 -0.000015528 13 1 -0.000016042 -0.000075555 -0.000234210 14 1 -0.000008506 -0.000016805 0.000080823 15 1 -0.000008408 0.000016837 0.000080999 16 1 -0.000015677 0.000075651 -0.000234310 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234310 RMS 0.000105865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000235706 RMS 0.000077096 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 0.02931 0.03639 0.04451 0.04736 Eigenvalues --- 0.05089 0.05791 0.05806 0.07850 0.08590 Eigenvalues --- 0.08595 0.09240 0.09262 0.09982 0.11765 Eigenvalues --- 0.12498 0.16000 0.16000 0.19492 0.20587 Eigenvalues --- 0.21871 0.27067 0.27159 0.28472 0.30439 Eigenvalues --- 0.31861 0.32468 0.32468 0.32848 0.32848 Eigenvalues --- 0.33011 0.33011 0.33064 0.33064 0.35496 Eigenvalues --- 0.35496 0.55100 RFO step: Lambda=-1.75805554D-05 EMin= 2.82114557D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00576128 RMS(Int)= 0.00001693 Iteration 2 RMS(Cart)= 0.00002162 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52815 0.00008 0.00000 0.00016 0.00016 2.52831 R2 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83595 R3 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R4 2.83630 -0.00012 0.00000 -0.00035 -0.00035 2.83595 R5 2.04878 -0.00009 0.00000 -0.00025 -0.00025 2.04853 R6 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R7 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R8 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 R9 2.91189 0.00008 0.00000 0.00026 0.00026 2.91215 R10 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R11 2.09319 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R12 2.91094 -0.00007 0.00000 -0.00027 -0.00027 2.91067 R13 2.08938 -0.00005 0.00000 -0.00014 -0.00014 2.08925 R14 2.09318 -0.00008 0.00000 -0.00024 -0.00024 2.09295 R15 2.09032 -0.00021 0.00000 -0.00063 -0.00063 2.08969 R16 2.09995 -0.00024 0.00000 -0.00073 -0.00073 2.09923 A1 2.08602 0.00003 0.00000 0.00219 0.00217 2.08819 A2 2.15449 0.00000 0.00000 -0.00100 -0.00099 2.15350 A3 2.04268 -0.00003 0.00000 -0.00119 -0.00118 2.04150 A4 2.08602 0.00003 0.00000 0.00219 0.00217 2.08819 A5 2.15449 0.00000 0.00000 -0.00100 -0.00099 2.15350 A6 2.04268 -0.00003 0.00000 -0.00119 -0.00118 2.04150 A7 1.94576 0.00007 0.00000 0.00221 0.00220 1.94796 A8 1.94095 0.00001 0.00000 -0.00060 -0.00059 1.94036 A9 1.89761 -0.00006 0.00000 -0.00041 -0.00040 1.89720 A10 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A11 1.91157 -0.00006 0.00000 -0.00063 -0.00063 1.91095 A12 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 A13 1.99784 0.00002 0.00000 0.00200 0.00198 1.99982 A14 1.90309 -0.00003 0.00000 -0.00067 -0.00067 1.90243 A15 1.89449 0.00002 0.00000 -0.00029 -0.00028 1.89421 A16 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A17 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A18 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A19 1.99784 0.00002 0.00000 0.00200 0.00198 1.99982 A20 1.91486 0.00006 0.00000 -0.00026 -0.00025 1.91461 A21 1.89815 -0.00007 0.00000 -0.00056 -0.00056 1.89759 A22 1.90309 -0.00003 0.00000 -0.00067 -0.00067 1.90243 A23 1.89449 0.00002 0.00000 -0.00029 -0.00028 1.89421 A24 1.84952 0.00000 0.00000 -0.00039 -0.00039 1.84912 A25 1.94576 0.00007 0.00000 0.00221 0.00220 1.94796 A26 1.94095 0.00001 0.00000 -0.00060 -0.00060 1.94036 A27 1.89761 -0.00006 0.00000 -0.00041 -0.00040 1.89721 A28 1.91460 0.00002 0.00000 -0.00032 -0.00031 1.91429 A29 1.91157 -0.00006 0.00000 -0.00063 -0.00063 1.91095 A30 1.85071 0.00001 0.00000 -0.00041 -0.00041 1.85030 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13981 -0.00006 0.00000 -0.00231 -0.00231 3.14106 D3 3.13981 0.00006 0.00000 0.00231 0.00231 -3.14106 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.74606 0.00015 0.00000 0.00870 0.00871 -0.73735 D6 -2.88882 0.00007 0.00000 0.00796 0.00797 -2.88085 D7 1.36302 0.00009 0.00000 0.00905 0.00905 1.37207 D8 2.39721 0.00010 0.00000 0.00654 0.00654 2.40375 D9 0.25444 0.00001 0.00000 0.00580 0.00580 0.26025 D10 -1.77690 0.00003 0.00000 0.00688 0.00688 -1.77002 D11 0.74606 -0.00015 0.00000 -0.00871 -0.00871 0.73735 D12 2.88882 -0.00007 0.00000 -0.00797 -0.00797 2.88085 D13 -1.36302 -0.00009 0.00000 -0.00905 -0.00905 -1.37207 D14 -2.39721 -0.00010 0.00000 -0.00654 -0.00654 -2.40375 D15 -0.25445 -0.00001 0.00000 -0.00580 -0.00580 -0.26025 D16 1.77690 -0.00003 0.00000 -0.00688 -0.00688 1.77002 D17 -0.70614 0.00015 0.00000 0.00831 0.00832 -0.69783 D18 -2.85820 0.00008 0.00000 0.00775 0.00775 -2.85045 D19 1.41769 0.00008 0.00000 0.00873 0.00873 1.42642 D20 -2.86392 0.00007 0.00000 0.00778 0.00778 -2.85614 D21 1.26720 0.00000 0.00000 0.00721 0.00722 1.27442 D22 -0.74009 0.00001 0.00000 0.00819 0.00819 -0.73190 D23 1.39475 0.00008 0.00000 0.00881 0.00881 1.40355 D24 -0.75731 0.00001 0.00000 0.00824 0.00824 -0.74907 D25 -2.76460 0.00002 0.00000 0.00922 0.00922 -2.75539 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 -2.14573 -0.00002 0.00000 -0.00036 -0.00036 -2.14608 D28 2.12182 -0.00002 0.00000 0.00057 0.00057 2.12238 D29 2.14570 0.00002 0.00000 0.00036 0.00036 2.14606 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.01565 0.00000 0.00000 0.00092 0.00092 -2.01473 D32 -2.12184 0.00002 0.00000 -0.00057 -0.00056 -2.12241 D33 2.01563 0.00000 0.00000 -0.00093 -0.00092 2.01471 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 0.70616 -0.00015 0.00000 -0.00831 -0.00832 0.69784 D36 2.86394 -0.00007 0.00000 -0.00778 -0.00778 2.85616 D37 -1.39473 -0.00009 0.00000 -0.00881 -0.00881 -1.40354 D38 2.85822 -0.00008 0.00000 -0.00775 -0.00775 2.85047 D39 -1.26719 0.00000 0.00000 -0.00721 -0.00721 -1.27440 D40 0.75733 -0.00001 0.00000 -0.00824 -0.00824 0.74908 D41 -1.41768 -0.00008 0.00000 -0.00872 -0.00872 -1.42640 D42 0.74010 -0.00001 0.00000 -0.00819 -0.00819 0.73192 D43 2.76462 -0.00002 0.00000 -0.00922 -0.00922 2.75540 Item Value Threshold Converged? Maximum Force 0.000236 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.021856 0.001800 NO RMS Displacement 0.005759 0.001200 NO Predicted change in Energy=-8.863740D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261887 0.665507 -0.253097 2 6 0 1.258248 -0.672410 -0.252968 3 6 0 0.086187 -1.411452 0.323442 4 6 0 -1.250109 -0.767133 -0.090762 5 6 0 -1.245916 0.773904 -0.090919 6 6 0 0.093863 1.411025 0.323168 7 1 0 2.075279 1.259782 -0.653548 8 1 0 2.068396 -1.271178 -0.653305 9 1 0 0.096483 -2.474974 0.020717 10 1 0 -2.050330 -1.137557 0.576130 11 1 0 -2.044116 1.148814 0.575888 12 1 0 0.109944 2.474417 0.020241 13 1 0 0.172120 -1.407219 1.430967 14 1 0 -1.505909 1.130034 -1.106901 15 1 0 -1.512049 -1.122050 -1.106669 16 1 0 0.179768 1.406535 1.430695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337922 0.000000 3 C 2.455285 1.500719 0.000000 4 C 2.896365 2.515380 1.540260 0.000000 5 C 2.515378 2.896363 2.592677 1.541042 0.000000 6 C 1.500719 2.455285 2.822487 2.592676 1.540260 7 H 1.084035 2.135737 3.470805 3.934885 3.403376 8 H 2.135737 1.084035 2.214240 3.403379 3.934882 9 H 3.360917 2.161906 1.105816 2.177719 3.517059 10 H 3.861274 3.442449 2.168773 1.105582 2.178467 11 H 3.442449 3.861278 3.340192 2.178467 1.105582 12 H 2.161906 3.360917 3.897752 3.517060 2.177719 13 H 2.884416 2.134304 1.110862 2.179015 3.014011 14 H 2.933507 3.408603 3.322620 2.167306 1.107540 15 H 3.408616 2.933518 2.164100 1.107541 2.167306 16 H 2.134305 2.884415 3.029161 3.014002 2.179015 6 7 8 9 10 6 C 0.000000 7 H 2.214240 0.000000 8 H 3.470805 2.530969 0.000000 9 H 3.897752 4.280032 2.406631 0.000000 10 H 3.340183 4.927474 4.300380 2.589589 0.000000 11 H 2.168773 4.300378 4.927477 4.245259 2.286380 12 H 1.105815 2.406631 4.280032 4.949410 4.245251 13 H 3.029165 3.883312 2.821091 1.770489 2.396404 14 H 2.164099 3.612101 4.329806 4.103081 2.875928 15 H 3.322628 4.329823 3.612113 2.385116 1.766861 16 H 1.110862 2.821094 3.883312 4.130507 3.489416 11 12 13 14 15 11 H 0.000000 12 H 2.589584 0.000000 13 H 3.489437 4.130510 0.000000 14 H 1.766861 2.385120 3.961592 0.000000 15 H 2.875920 4.103092 3.058978 2.252093 0.000000 16 H 2.396410 1.770489 2.813764 3.058980 3.961591 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 -0.668974 1.300339 -0.172389 2 6 0 0.668948 1.300353 -0.172391 3 6 0 1.411243 0.094268 0.324113 4 6 0 0.770533 -1.212967 -0.178904 5 6 0 -0.770509 -1.212980 -0.178910 6 6 0 -1.411244 0.094240 0.324116 7 1 0 -1.265507 2.137151 -0.517392 8 1 0 1.265463 2.137176 -0.517397 9 1 0 2.474703 0.127763 0.022852 10 1 0 1.143206 -2.055131 0.432805 11 1 0 -1.143174 -2.055157 0.432786 12 1 0 -2.474706 0.127715 0.022860 13 1 0 1.406885 0.105659 1.434908 14 1 0 -1.126029 -1.405165 -1.210082 15 1 0 1.126063 -1.405159 -1.210071 16 1 0 -1.406879 0.105626 1.434911 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6128204 4.6016621 2.5871162 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 146.5044459400 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\final product cycloaddtion.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000201 0.000000 0.000001 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) = -0.177214505999E-02 A.U. after 9 cycles NFock= 8 Conv=0.62D-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 -0.000188075 -0.000175854 -0.000031770 2 6 -0.000187271 0.000176997 -0.000031814 3 6 0.000044340 0.000105774 -0.000047814 4 6 0.000046766 0.000076045 0.000031924 5 6 0.000046348 -0.000076250 0.000032061 6 6 0.000043677 -0.000106301 -0.000047722 7 1 0.000099175 0.000024688 0.000101423 8 1 0.000099066 -0.000025275 0.000101423 9 1 -0.000004762 0.000015109 -0.000086768 10 1 -0.000013127 0.000024452 0.000039914 11 1 -0.000013224 -0.000024397 0.000039883 12 1 -0.000004815 -0.000014933 -0.000086793 13 1 0.000035583 -0.000048121 0.000007307 14 1 -0.000019799 -0.000005556 -0.000014303 15 1 -0.000019729 0.000005665 -0.000014217 16 1 0.000035846 0.000047957 0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188075 RMS 0.000072729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000202291 RMS 0.000043008 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= -1.27D-05 DEPred=-8.86D-06 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-02 DXNew= 5.0454D-01 1.3325D-01 Trust test= 1.43D+00 RLast= 4.44D-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 0.04598 0.04733 Eigenvalues --- 0.05079 0.05745 0.05800 0.07871 0.08614 Eigenvalues --- 0.08642 0.09271 0.09280 0.09995 0.11782 Eigenvalues --- 0.12525 0.16000 0.16008 0.19539 0.20619 Eigenvalues --- 0.21843 0.27080 0.27263 0.28574 0.30462 Eigenvalues --- 0.31567 0.32468 0.32672 0.32848 0.32879 Eigenvalues --- 0.33011 0.33050 0.33064 0.34012 0.35496 Eigenvalues --- 0.36076 0.56126 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.00757783D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.81802 -0.81802 Iteration 1 RMS(Cart)= 0.00795555 RMS(Int)= 0.00003199 Iteration 2 RMS(Cart)= 0.00003877 RMS(Int)= 0.00001086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52831 -0.00020 0.00013 -0.00071 -0.00059 2.52772 R2 2.83595 -0.00012 -0.00029 -0.00056 -0.00085 2.83510 R3 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R4 2.83595 -0.00012 -0.00029 -0.00056 -0.00085 2.83510 R5 2.04853 0.00005 -0.00020 0.00035 0.00015 2.04868 R6 2.91067 -0.00004 -0.00022 -0.00011 -0.00034 2.91033 R7 2.08969 0.00001 -0.00052 0.00029 -0.00022 2.08947 R8 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 R9 2.91215 -0.00013 0.00021 -0.00089 -0.00068 2.91147 R10 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R11 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R12 2.91067 -0.00004 -0.00022 -0.00011 -0.00034 2.91033 R13 2.08925 0.00003 -0.00011 0.00019 0.00008 2.08933 R14 2.09295 0.00002 -0.00019 0.00018 -0.00001 2.09293 R15 2.08969 0.00001 -0.00051 0.00029 -0.00022 2.08947 R16 2.09923 0.00001 -0.00059 0.00034 -0.00026 2.09897 A1 2.08819 0.00001 0.00178 0.00073 0.00247 2.09066 A2 2.15350 -0.00001 -0.00081 -0.00044 -0.00124 2.15226 A3 2.04150 0.00000 -0.00096 -0.00029 -0.00124 2.04026 A4 2.08819 0.00001 0.00178 0.00073 0.00247 2.09066 A5 2.15350 -0.00001 -0.00081 -0.00044 -0.00124 2.15226 A6 2.04150 0.00000 -0.00096 -0.00029 -0.00124 2.04026 A7 1.94796 0.00005 0.00180 0.00102 0.00279 1.95075 A8 1.94036 -0.00002 -0.00049 -0.00093 -0.00140 1.93895 A9 1.89720 -0.00004 -0.00033 -0.00012 -0.00045 1.89676 A10 1.91429 -0.00001 -0.00026 -0.00064 -0.00088 1.91341 A11 1.91095 0.00000 -0.00051 0.00048 -0.00003 1.91091 A12 1.85030 0.00002 -0.00034 0.00017 -0.00017 1.85013 A13 1.99982 -0.00002 0.00162 0.00063 0.00221 2.00203 A14 1.90243 0.00001 -0.00055 -0.00016 -0.00069 1.90173 A15 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A16 1.91461 0.00001 -0.00021 -0.00071 -0.00090 1.91371 A17 1.89759 -0.00003 -0.00046 -0.00023 -0.00068 1.89691 A18 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A19 1.99982 -0.00002 0.00162 0.00063 0.00221 2.00203 A20 1.91461 0.00001 -0.00021 -0.00071 -0.00090 1.91371 A21 1.89759 -0.00003 -0.00046 -0.00023 -0.00068 1.89691 A22 1.90243 0.00001 -0.00054 -0.00016 -0.00069 1.90173 A23 1.89421 0.00003 -0.00023 0.00029 0.00007 1.89428 A24 1.84912 0.00000 -0.00032 0.00015 -0.00018 1.84894 A25 1.94796 0.00005 0.00180 0.00102 0.00279 1.95075 A26 1.94036 -0.00002 -0.00049 -0.00093 -0.00141 1.93895 A27 1.89721 -0.00004 -0.00033 -0.00012 -0.00045 1.89676 A28 1.91429 -0.00001 -0.00026 -0.00064 -0.00088 1.91341 A29 1.91095 0.00000 -0.00051 0.00048 -0.00003 1.91092 A30 1.85030 0.00002 -0.00034 0.00017 -0.00017 1.85013 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14106 0.00004 -0.00189 0.00633 0.00443 -3.13769 D3 -3.14106 -0.00004 0.00189 -0.00633 -0.00443 3.13769 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.73735 0.00004 0.00712 0.00325 0.01038 -0.72697 D6 -2.88085 0.00002 0.00652 0.00401 0.01054 -2.87031 D7 1.37207 0.00004 0.00740 0.00441 0.01181 1.38388 D8 2.40375 0.00007 0.00535 0.00918 0.01453 2.41828 D9 0.26025 0.00006 0.00475 0.00994 0.01469 0.27493 D10 -1.77002 0.00007 0.00563 0.01034 0.01596 -1.75406 D11 0.73735 -0.00004 -0.00713 -0.00325 -0.01038 0.72696 D12 2.88085 -0.00002 -0.00652 -0.00401 -0.01054 2.87031 D13 -1.37207 -0.00004 -0.00740 -0.00441 -0.01181 -1.38388 D14 -2.40375 -0.00007 -0.00535 -0.00918 -0.01453 -2.41829 D15 -0.26025 -0.00006 -0.00474 -0.00994 -0.01469 -0.27494 D16 1.77002 -0.00007 -0.00563 -0.01034 -0.01596 1.75406 D17 -0.69783 0.00005 0.00680 0.00311 0.00992 -0.68791 D18 -2.85045 0.00004 0.00634 0.00371 0.01006 -2.84039 D19 1.42642 0.00002 0.00714 0.00346 0.01060 1.43702 D20 -2.85614 0.00004 0.00636 0.00405 0.01041 -2.84573 D21 1.27442 0.00003 0.00590 0.00464 0.01055 1.28497 D22 -0.73190 0.00001 0.00670 0.00440 0.01109 -0.72081 D23 1.40355 0.00003 0.00720 0.00393 0.01113 1.41469 D24 -0.74907 0.00002 0.00674 0.00453 0.01127 -0.73780 D25 -2.75539 0.00000 0.00754 0.00428 0.01181 -2.74357 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 -2.14608 0.00000 -0.00029 0.00030 0.00001 -2.14607 D28 2.12238 0.00000 0.00046 0.00064 0.00109 2.12348 D29 2.14606 0.00000 0.00029 -0.00030 -0.00001 2.14605 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.01473 0.00000 0.00075 0.00033 0.00108 -2.01365 D32 -2.12241 0.00000 -0.00046 -0.00064 -0.00109 -2.12350 D33 2.01471 0.00000 -0.00076 -0.00033 -0.00108 2.01362 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 0.69784 -0.00005 -0.00680 -0.00311 -0.00992 0.68792 D36 2.85616 -0.00004 -0.00636 -0.00404 -0.01041 2.84575 D37 -1.40354 -0.00003 -0.00721 -0.00393 -0.01113 -1.41467 D38 2.85047 -0.00004 -0.00634 -0.00371 -0.01006 2.84041 D39 -1.27440 -0.00003 -0.00590 -0.00464 -0.01055 -1.28495 D40 0.74908 -0.00002 -0.00674 -0.00453 -0.01127 0.73781 D41 -1.42640 -0.00002 -0.00714 -0.00346 -0.01060 -1.43700 D42 0.73192 -0.00001 -0.00670 -0.00440 -0.01109 0.72083 D43 2.75540 0.00000 -0.00754 -0.00428 -0.01181 2.74359 Item Value Threshold Converged? Maximum Force 0.000202 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.029517 0.001800 NO RMS Displacement 0.007951 0.001200 NO Predicted change in Energy=-7.041708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.262965 0.665349 -0.250005 2 6 0 1.259327 -0.672257 -0.249876 3 6 0 0.085794 -1.414295 0.318464 4 6 0 -1.250972 -0.766951 -0.088791 5 6 0 -1.246779 0.773727 -0.088949 6 6 0 0.093485 1.413868 0.318191 7 1 0 2.081235 1.258535 -0.642269 8 1 0 2.074358 -1.269960 -0.642026 9 1 0 0.095751 -2.474611 0.005097 10 1 0 -2.048229 -1.136460 0.582216 11 1 0 -2.042022 1.147707 0.581973 12 1 0 0.109211 2.474056 0.004621 13 1 0 0.171879 -1.421405 1.425826 14 1 0 -1.512863 1.129162 -1.103589 15 1 0 -1.518999 -1.121140 -1.103355 16 1 0 0.179603 1.420721 1.425552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337611 0.000000 3 C 2.456381 1.500270 0.000000 4 C 2.897819 2.517243 1.540082 0.000000 5 C 2.517241 2.897816 2.594066 1.540684 0.000000 6 C 1.500270 2.456380 2.828173 2.594065 1.540082 7 H 1.084115 2.134821 3.471140 3.938595 3.408355 8 H 2.134821 1.084115 2.213088 3.408358 3.938592 9 H 3.359586 2.160417 1.105699 2.176828 3.516097 10 H 3.860455 3.442061 2.168135 1.105625 2.177521 11 H 3.442062 3.860459 3.340792 2.177521 1.105625 12 H 2.160417 3.359586 3.901066 3.516098 2.176828 13 H 2.890229 2.133482 1.110726 2.178733 3.020884 14 H 2.940910 3.414524 3.323720 2.166483 1.107533 15 H 3.414539 2.940921 2.163994 1.107533 2.166483 16 H 2.133483 2.890228 3.044956 3.020875 2.178733 6 7 8 9 10 6 C 0.000000 7 H 2.213089 0.000000 8 H 3.471139 2.528504 0.000000 9 H 3.901065 4.277571 2.405169 0.000000 10 H 3.340782 4.928269 4.302594 2.592367 0.000000 11 H 2.168136 4.302592 4.928272 4.245474 2.284175 12 H 1.105699 2.405169 4.277571 4.948685 4.245467 13 H 3.044959 3.886481 2.813961 1.770173 2.392018 14 H 2.163994 3.625893 4.340159 4.099269 2.874300 15 H 3.323728 4.340177 3.625904 2.380749 1.766768 16 H 1.110726 2.813964 3.886481 4.147088 3.494800 11 12 13 14 15 11 H 0.000000 12 H 2.592361 0.000000 13 H 3.494822 4.147091 0.000000 14 H 1.766769 2.380755 3.967580 0.000000 15 H 2.874292 4.099282 3.057120 2.250311 0.000000 16 H 2.392024 1.770173 2.842136 3.057123 3.967578 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 -0.668823 1.301105 -0.170319 2 6 0 0.668789 1.301121 -0.170322 3 6 0 1.414086 0.094523 0.319027 4 6 0 0.770357 -1.214066 -0.176011 5 6 0 -0.770327 -1.214083 -0.176017 6 6 0 -1.414087 0.094486 0.319030 7 1 0 -1.264280 2.141957 -0.507520 8 1 0 1.264224 2.141988 -0.507524 9 1 0 2.474341 0.128131 0.007097 10 1 0 1.142109 -2.053043 0.440694 11 1 0 -1.142066 -2.053075 0.440674 12 1 0 -2.474345 0.128069 0.007106 13 1 0 1.421070 0.107021 1.429661 14 1 0 -1.125134 -1.413282 -1.206096 15 1 0 1.125177 -1.413270 -1.206083 16 1 0 -1.421066 0.106980 1.429664 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6100525 4.6013726 2.5814707 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 146.4776586452 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\final product cycloaddtion.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000318 0.000000 -0.000001 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.177977497449E-02 A.U. after 9 cycles NFock= 8 Conv=0.76D-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 -0.000029158 -0.000032976 0.000037415 2 6 -0.000028899 0.000033006 0.000037387 3 6 -0.000089493 0.000155490 -0.000017891 4 6 0.000054346 -0.000017959 0.000005655 5 6 0.000054485 0.000017623 0.000005483 6 6 -0.000090273 -0.000154706 -0.000017941 7 1 0.000094107 0.000069435 -0.000041485 8 1 0.000093730 -0.000069905 -0.000041466 9 1 -0.000029816 -0.000154092 -0.000080966 10 1 -0.000054039 -0.000024696 0.000041565 11 1 -0.000053937 0.000024996 0.000041573 12 1 -0.000029022 0.000154062 -0.000080935 13 1 0.000050366 -0.000002856 0.000103587 14 1 0.000003704 0.000033423 -0.000047760 15 1 0.000003499 -0.000033438 -0.000047835 16 1 0.000050401 0.000002592 0.000103614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155490 RMS 0.000066958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170446 RMS 0.000042231 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= -7.63D-06 DEPred=-7.04D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 5.0454D-01 1.9604D-01 Trust test= 1.08D+00 RLast= 6.53D-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 0.04613 0.04730 Eigenvalues --- 0.05079 0.05721 0.05792 0.07896 0.08635 Eigenvalues --- 0.08678 0.09294 0.09305 0.10028 0.11803 Eigenvalues --- 0.12649 0.16000 0.16008 0.19594 0.20659 Eigenvalues --- 0.21824 0.27094 0.27303 0.28574 0.30488 Eigenvalues --- 0.32027 0.32468 0.32681 0.32848 0.32889 Eigenvalues --- 0.33011 0.33048 0.33064 0.34496 0.35496 Eigenvalues --- 0.37221 0.56199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.99527744D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06397 -0.00465 -0.05932 Iteration 1 RMS(Cart)= 0.00133188 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52772 0.00006 -0.00003 0.00011 0.00008 2.52780 R2 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R3 2.04868 0.00012 -0.00001 0.00037 0.00037 2.04905 R4 2.83510 0.00006 -0.00008 0.00021 0.00013 2.83523 R5 2.04868 0.00012 0.00000 0.00037 0.00037 2.04905 R6 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R7 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R8 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 R9 2.91147 0.00006 -0.00003 0.00017 0.00014 2.91161 R10 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R11 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R12 2.91033 -0.00001 -0.00004 -0.00006 -0.00009 2.91024 R13 2.08933 0.00007 0.00000 0.00023 0.00023 2.08956 R14 2.09293 0.00005 -0.00001 0.00017 0.00016 2.09309 R15 2.08947 0.00017 -0.00005 0.00054 0.00049 2.08996 R16 2.09897 0.00011 -0.00006 0.00035 0.00029 2.09926 A1 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A2 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A3 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A4 2.09066 -0.00002 0.00029 0.00008 0.00036 2.09102 A5 2.15226 0.00001 -0.00014 -0.00003 -0.00016 2.15210 A6 2.04026 0.00001 -0.00015 -0.00005 -0.00020 2.04006 A7 1.95075 0.00002 0.00031 0.00020 0.00051 1.95126 A8 1.93895 0.00001 -0.00013 -0.00007 -0.00020 1.93876 A9 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A10 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A11 1.91091 0.00003 -0.00004 0.00042 0.00038 1.91130 A12 1.85013 0.00001 -0.00004 0.00014 0.00011 1.85024 A13 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A14 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90171 A15 1.89428 -0.00002 -0.00001 -0.00028 -0.00029 1.89400 A16 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A17 1.89691 0.00002 -0.00008 0.00005 -0.00003 1.89688 A18 1.84894 0.00000 -0.00004 0.00000 -0.00004 1.84890 A19 2.00203 0.00000 0.00026 0.00011 0.00036 2.00240 A20 1.91371 0.00000 -0.00007 0.00005 -0.00002 1.91369 A21 1.89691 0.00002 -0.00008 0.00005 -0.00002 1.89688 A22 1.90173 0.00001 -0.00008 0.00006 -0.00003 1.90171 A23 1.89428 -0.00002 -0.00001 -0.00028 -0.00029 1.89400 A24 1.84894 0.00000 -0.00003 0.00000 -0.00004 1.84890 A25 1.95075 0.00002 0.00031 0.00020 0.00051 1.95126 A26 1.93895 0.00001 -0.00013 -0.00007 -0.00019 1.93876 A27 1.89676 -0.00003 -0.00005 -0.00021 -0.00026 1.89650 A28 1.91341 -0.00004 -0.00007 -0.00048 -0.00055 1.91286 A29 1.91092 0.00003 -0.00004 0.00042 0.00038 1.91130 A30 1.85013 0.00001 -0.00004 0.00014 0.00011 1.85024 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13769 -0.00001 0.00015 -0.00018 -0.00004 -3.13773 D3 3.13769 0.00001 -0.00015 0.00018 0.00004 3.13773 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.72697 0.00000 0.00118 0.00055 0.00174 -0.72523 D6 -2.87031 0.00003 0.00115 0.00108 0.00223 -2.86809 D7 1.38388 0.00003 0.00129 0.00107 0.00236 1.38624 D8 2.41828 -0.00001 0.00132 0.00038 0.00170 2.41999 D9 0.27493 0.00002 0.00128 0.00091 0.00219 0.27713 D10 -1.75406 0.00002 0.00143 0.00090 0.00233 -1.75173 D11 0.72696 0.00000 -0.00118 -0.00055 -0.00174 0.72523 D12 2.87031 -0.00003 -0.00115 -0.00108 -0.00223 2.86809 D13 -1.38388 -0.00003 -0.00129 -0.00107 -0.00236 -1.38624 D14 -2.41829 0.00001 -0.00132 -0.00038 -0.00170 -2.41999 D15 -0.27494 -0.00002 -0.00128 -0.00091 -0.00219 -0.27713 D16 1.75406 -0.00002 -0.00143 -0.00090 -0.00233 1.75173 D17 -0.68791 0.00000 0.00113 0.00051 0.00164 -0.68627 D18 -2.84039 0.00000 0.00110 0.00032 0.00143 -2.83897 D19 1.43702 0.00000 0.00120 0.00044 0.00164 1.43865 D20 -2.84573 0.00000 0.00113 0.00080 0.00193 -2.84380 D21 1.28497 0.00000 0.00110 0.00061 0.00172 1.28669 D22 -0.72081 0.00001 0.00120 0.00073 0.00193 -0.71888 D23 1.41469 -0.00001 0.00123 0.00066 0.00189 1.41658 D24 -0.73780 -0.00001 0.00121 0.00047 0.00168 -0.73611 D25 -2.74357 0.00000 0.00130 0.00059 0.00189 -2.74168 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 -2.14607 0.00000 -0.00002 -0.00019 -0.00021 -2.14629 D28 2.12348 -0.00001 0.00010 -0.00024 -0.00014 2.12334 D29 2.14605 0.00000 0.00002 0.00019 0.00021 2.14626 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.01365 -0.00001 0.00012 -0.00005 0.00007 -2.01357 D32 -2.12350 0.00001 -0.00010 0.00024 0.00014 -2.12336 D33 2.01362 0.00001 -0.00012 0.00005 -0.00007 2.01355 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 0.68792 0.00000 -0.00113 -0.00051 -0.00164 0.68629 D36 2.84575 0.00000 -0.00113 -0.00080 -0.00193 2.84382 D37 -1.41467 0.00001 -0.00123 -0.00066 -0.00189 -1.41657 D38 2.84041 0.00000 -0.00110 -0.00032 -0.00143 2.83898 D39 -1.28495 0.00000 -0.00110 -0.00061 -0.00172 -1.28667 D40 0.73781 0.00001 -0.00121 -0.00047 -0.00168 0.73613 D41 -1.43700 0.00000 -0.00120 -0.00044 -0.00164 -1.43864 D42 0.72083 -0.00001 -0.00120 -0.00073 -0.00193 0.71890 D43 2.74359 0.00000 -0.00130 -0.00059 -0.00189 2.74170 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.005379 0.001800 NO RMS Displacement 0.001332 0.001200 NO Predicted change in Energy=-4.323286D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263276 0.665371 -0.249271 2 6 0 1.259638 -0.672280 -0.249142 3 6 0 0.085663 -1.414822 0.317812 4 6 0 -1.251132 -0.766989 -0.088378 5 6 0 -1.246940 0.773766 -0.088536 6 6 0 0.093357 1.414396 0.317539 7 1 0 2.082199 1.258513 -0.640773 8 1 0 2.075321 -1.269944 -0.640529 9 1 0 0.095257 -2.474763 0.002250 10 1 0 -2.048133 -1.136515 0.583124 11 1 0 -2.041925 1.147762 0.582880 12 1 0 0.108717 2.474209 0.001775 13 1 0 0.172071 -1.424048 1.425287 14 1 0 -1.513649 1.129203 -1.103102 15 1 0 -1.519785 -1.121176 -1.102869 16 1 0 0.179810 1.423363 1.425012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456738 1.500341 0.000000 4 C 2.898239 2.517694 1.540032 0.000000 5 C 2.517692 2.898237 2.594391 1.540760 0.000000 6 C 1.500341 2.456737 2.829228 2.594390 1.540032 7 H 1.084309 2.134934 3.471565 3.939403 3.409268 8 H 2.134934 1.084309 2.213177 3.409271 3.939399 9 H 3.359758 2.160538 1.105959 2.176573 3.516059 10 H 3.860713 3.442314 2.168162 1.105746 2.177662 11 H 3.442315 3.860717 3.341216 2.177662 1.105746 12 H 2.160539 3.359758 3.901919 3.516060 2.176573 13 H 2.891461 2.133465 1.110879 2.179086 3.022522 14 H 2.942020 3.415510 3.323982 2.166592 1.107617 15 H 3.415525 2.942031 2.163799 1.107617 2.166592 16 H 2.133465 2.891460 3.047958 3.022513 2.179086 6 7 8 9 10 6 C 0.000000 7 H 2.213177 0.000000 8 H 3.471564 2.528466 0.000000 9 H 3.901918 4.277706 2.405288 0.000000 10 H 3.341207 4.928866 4.303255 2.592767 0.000000 11 H 2.168163 4.303254 4.928869 4.245864 2.284286 12 H 1.105960 2.405289 4.277706 4.948990 4.245857 13 H 3.047961 3.887586 2.813132 1.770575 2.391907 14 H 2.163798 3.627753 4.341726 4.098652 2.874458 15 H 3.323990 4.341744 3.627765 2.379463 1.766906 16 H 1.110879 2.813134 3.887586 4.150516 3.496495 11 12 13 14 15 11 H 0.000000 12 H 2.592761 0.000000 13 H 3.496517 4.150519 0.000000 14 H 1.766906 2.379468 3.969067 0.000000 15 H 2.874450 4.098665 3.057070 2.250388 0.000000 16 H 2.391913 1.770575 2.847421 3.057073 3.969066 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 -0.668844 1.301345 -0.169865 2 6 0 0.668812 1.301360 -0.169867 3 6 0 1.414614 0.094485 0.318246 4 6 0 0.770394 -1.214277 -0.175539 5 6 0 -0.770366 -1.214293 -0.175545 6 6 0 -1.414615 0.094451 0.318249 7 1 0 -1.264259 2.142748 -0.506385 8 1 0 1.264207 2.142777 -0.506390 9 1 0 2.474493 0.127828 0.004097 10 1 0 1.142162 -2.052940 0.441800 11 1 0 -1.142123 -2.052970 0.441780 12 1 0 -2.474497 0.127771 0.004106 13 1 0 1.423713 0.107467 1.429012 14 1 0 -1.125174 -1.414273 -1.205562 15 1 0 1.125214 -1.414263 -1.205550 16 1 0 -1.423708 0.107429 1.429015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088509 4.6008539 2.5802360 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 146.4656613817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\final product cycloaddtion.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000040 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) = -0.178023307737E-02 A.U. after 8 cycles NFock= 7 Conv=0.98D-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 -0.000050885 -0.000060999 0.000013348 2 6 -0.000050529 0.000061202 0.000013276 3 6 -0.000017292 0.000095767 -0.000000627 4 6 0.000038149 0.000024928 0.000008139 5 6 0.000038013 -0.000025170 0.000008055 6 6 -0.000017764 -0.000095504 -0.000000652 7 1 0.000024843 0.000017050 -0.000001897 8 1 0.000024743 -0.000017155 -0.000001885 9 1 -0.000002611 -0.000051463 -0.000024297 10 1 -0.000008928 0.000004362 0.000006929 11 1 -0.000008977 -0.000004307 0.000006944 12 1 -0.000002344 0.000051392 -0.000024279 13 1 0.000019152 0.000004921 0.000014241 14 1 -0.000002336 0.000003591 -0.000015761 15 1 -0.000002365 -0.000003583 -0.000015795 16 1 0.000019132 -0.000005033 0.000014261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095767 RMS 0.000031117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068180 RMS 0.000016261 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= -4.58D-07 DEPred=-4.32D-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 0.04598 0.04730 Eigenvalues --- 0.05076 0.05681 0.05790 0.07900 0.08639 Eigenvalues --- 0.08741 0.09218 0.09309 0.09872 0.11806 Eigenvalues --- 0.12416 0.16000 0.16004 0.19602 0.20666 Eigenvalues --- 0.21654 0.27097 0.27436 0.28295 0.30493 Eigenvalues --- 0.31277 0.32468 0.32763 0.32848 0.32946 Eigenvalues --- 0.32970 0.33011 0.33064 0.34548 0.35496 Eigenvalues --- 0.35979 0.58195 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-4.37299166D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.14485 -0.08893 -0.14270 0.08677 Iteration 1 RMS(Cart)= 0.00016787 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.52780 -0.00007 -0.00003 -0.00008 -0.00011 2.52769 R2 2.83523 -0.00004 0.00000 -0.00012 -0.00012 2.83512 R3 2.04905 0.00003 0.00008 0.00004 0.00012 2.04916 R4 2.83523 -0.00004 0.00000 -0.00012 -0.00012 2.83512 R5 2.04905 0.00003 0.00008 0.00004 0.00012 2.04917 R6 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R7 2.08996 0.00006 0.00011 0.00011 0.00023 2.09019 R8 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 R9 2.91161 -0.00005 -0.00004 -0.00012 -0.00016 2.91145 R10 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R11 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R12 2.91024 -0.00003 -0.00001 -0.00014 -0.00015 2.91009 R13 2.08956 0.00001 0.00005 0.00000 0.00005 2.08961 R14 2.09309 0.00002 0.00004 0.00002 0.00006 2.09316 R15 2.08996 0.00006 0.00011 0.00011 0.00022 2.09019 R16 2.09926 0.00002 0.00009 -0.00003 0.00006 2.09932 A1 2.09102 0.00000 0.00000 0.00000 0.00000 2.09102 A2 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A3 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A4 2.09102 0.00000 0.00000 0.00000 0.00000 2.09103 A5 2.15210 0.00000 -0.00001 0.00003 0.00002 2.15211 A6 2.04006 0.00000 0.00000 -0.00002 -0.00002 2.04004 A7 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A8 1.93876 0.00000 -0.00006 0.00000 -0.00005 1.93870 A9 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A10 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A11 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A12 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 A13 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A14 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A15 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A16 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A17 1.89688 0.00001 0.00001 0.00000 0.00000 1.89689 A18 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A19 2.00240 -0.00001 0.00000 0.00000 0.00001 2.00241 A20 1.91369 -0.00001 -0.00003 -0.00003 -0.00006 1.91362 A21 1.89688 0.00001 0.00001 0.00000 0.00000 1.89689 A22 1.90171 0.00001 0.00002 0.00002 0.00004 1.90175 A23 1.89400 0.00000 -0.00001 0.00000 -0.00002 1.89398 A24 1.84890 0.00000 0.00002 0.00001 0.00003 1.84893 A25 1.95126 0.00001 0.00004 0.00004 0.00008 1.95134 A26 1.93876 0.00000 -0.00006 0.00000 -0.00005 1.93870 A27 1.89650 -0.00001 -0.00003 -0.00014 -0.00017 1.89633 A28 1.91286 -0.00001 -0.00010 -0.00002 -0.00012 1.91274 A29 1.91130 0.00001 0.00011 0.00008 0.00018 1.91148 A30 1.85024 0.00000 0.00004 0.00004 0.00008 1.85032 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13773 0.00001 0.00044 -0.00020 0.00024 -3.13748 D3 3.13773 -0.00001 -0.00044 0.00020 -0.00024 3.13748 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.72523 -0.00001 0.00008 0.00005 0.00013 -0.72510 D6 -2.86809 0.00000 0.00022 0.00005 0.00026 -2.86782 D7 1.38624 0.00000 0.00022 0.00008 0.00030 1.38654 D8 2.41999 0.00000 0.00049 -0.00013 0.00036 2.42034 D9 0.27713 0.00000 0.00064 -0.00014 0.00049 0.27762 D10 -1.75173 0.00001 0.00063 -0.00011 0.00053 -1.75121 D11 0.72523 0.00001 -0.00008 -0.00005 -0.00013 0.72510 D12 2.86809 0.00000 -0.00022 -0.00005 -0.00026 2.86782 D13 -1.38624 0.00000 -0.00022 -0.00008 -0.00030 -1.38654 D14 -2.41999 0.00000 -0.00049 0.00013 -0.00036 -2.42035 D15 -0.27713 0.00000 -0.00064 0.00014 -0.00049 -0.27762 D16 1.75173 -0.00001 -0.00063 0.00011 -0.00053 1.75120 D17 -0.68627 -0.00001 0.00007 0.00005 0.00012 -0.68616 D18 -2.83897 0.00000 0.00010 0.00007 0.00016 -2.83881 D19 1.43865 0.00000 0.00007 0.00004 0.00012 1.43877 D20 -2.84380 0.00000 0.00019 0.00003 0.00021 -2.84359 D21 1.28669 0.00001 0.00021 0.00005 0.00026 1.28694 D22 -0.71888 0.00000 0.00019 0.00002 0.00021 -0.71867 D23 1.41658 -0.00001 0.00013 -0.00005 0.00008 1.41666 D24 -0.73611 0.00000 0.00016 -0.00003 0.00013 -0.73598 D25 -2.74168 -0.00001 0.00014 -0.00005 0.00008 -2.74160 D26 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D27 -2.14629 0.00000 0.00000 -0.00001 -0.00001 -2.14630 D28 2.12334 0.00000 -0.00001 -0.00001 -0.00001 2.12332 D29 2.14626 0.00000 0.00000 0.00001 0.00001 2.14627 D30 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D31 -2.01357 0.00000 -0.00001 0.00001 0.00000 -2.01358 D32 -2.12336 0.00000 0.00001 0.00000 0.00001 -2.12335 D33 2.01355 0.00000 0.00001 -0.00001 0.00000 2.01355 D34 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 D35 0.68629 0.00001 -0.00007 -0.00005 -0.00012 0.68617 D36 2.84382 0.00000 -0.00019 -0.00003 -0.00021 2.84361 D37 -1.41657 0.00001 -0.00013 0.00005 -0.00008 -1.41665 D38 2.83898 0.00000 -0.00010 -0.00006 -0.00016 2.83882 D39 -1.28667 -0.00001 -0.00021 -0.00004 -0.00026 -1.28693 D40 0.73613 0.00000 -0.00016 0.00003 -0.00013 0.73600 D41 -1.43864 0.00000 -0.00007 -0.00004 -0.00012 -1.43875 D42 0.71890 0.00000 -0.00019 -0.00002 -0.00021 0.71869 D43 2.74170 0.00001 -0.00014 0.00005 -0.00008 2.74161 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000693 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-4.722928D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.54 -DE/DX = 0.0 ! ! R7 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5408 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.54 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,16) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.306 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.8868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8069 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.306 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7988 -DE/DX = 0.0 ! ! A8 A(2,3,9) 111.0826 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.6613 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5988 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.5092 -DE/DX = 0.0 ! ! A12 A(9,3,13) 106.0109 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7289 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9599 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.518 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6461 -DE/DX = 0.0 ! ! A17 A(5,4,15) 108.6835 -DE/DX = 0.0 ! ! A18 A(10,4,15) 105.9343 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7289 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6461 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.6835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9599 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.518 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.9343 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7987 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.0826 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.6613 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5988 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.5092 -DE/DX = 0.0 ! ! A30 A(12,6,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7785 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7784 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -41.5526 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -164.3294 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 79.4255 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 138.655 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 15.8782 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.3669 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 41.5524 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 164.3293 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -79.4257 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -138.6552 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -15.8784 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 100.3667 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -39.3204 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -162.6608 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) 82.4288 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -162.938 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 73.7217 -DE/DX = 0.0 ! ! D22 D(9,3,4,15) -41.1888 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 81.1642 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -42.1762 -DE/DX = 0.0 ! ! D25 D(13,3,4,15) -157.0866 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -122.9731 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 121.6583 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 122.9717 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0007 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) -115.3693 -DE/DX = 0.0 ! ! D32 D(15,4,5,6) -121.6597 -DE/DX = 0.0 ! ! D33 D(15,4,5,11) 115.3679 -DE/DX = 0.0 ! ! D34 D(15,4,5,14) -0.0007 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 39.3214 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 162.9389 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -81.1632 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 162.6617 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -73.7208 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 42.1771 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) -82.4277 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) 41.1898 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) 157.0876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.263276 0.665371 -0.249271 2 6 0 1.259638 -0.672280 -0.249142 3 6 0 0.085663 -1.414822 0.317812 4 6 0 -1.251132 -0.766989 -0.088378 5 6 0 -1.246940 0.773766 -0.088536 6 6 0 0.093357 1.414396 0.317539 7 1 0 2.082199 1.258513 -0.640773 8 1 0 2.075321 -1.269944 -0.640529 9 1 0 0.095257 -2.474763 0.002250 10 1 0 -2.048133 -1.136515 0.583124 11 1 0 -2.041925 1.147762 0.582880 12 1 0 0.108717 2.474209 0.001775 13 1 0 0.172071 -1.424048 1.425287 14 1 0 -1.513649 1.129203 -1.103102 15 1 0 -1.519785 -1.121176 -1.102869 16 1 0 0.179810 1.423363 1.425012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456738 1.500341 0.000000 4 C 2.898239 2.517694 1.540032 0.000000 5 C 2.517692 2.898237 2.594391 1.540760 0.000000 6 C 1.500341 2.456737 2.829228 2.594390 1.540032 7 H 1.084309 2.134934 3.471565 3.939403 3.409268 8 H 2.134934 1.084309 2.213177 3.409271 3.939399 9 H 3.359758 2.160538 1.105959 2.176573 3.516059 10 H 3.860713 3.442314 2.168162 1.105746 2.177662 11 H 3.442315 3.860717 3.341216 2.177662 1.105746 12 H 2.160539 3.359758 3.901919 3.516060 2.176573 13 H 2.891461 2.133465 1.110879 2.179086 3.022522 14 H 2.942020 3.415510 3.323982 2.166592 1.107617 15 H 3.415525 2.942031 2.163799 1.107617 2.166592 16 H 2.133465 2.891460 3.047958 3.022513 2.179086 6 7 8 9 10 6 C 0.000000 7 H 2.213177 0.000000 8 H 3.471564 2.528466 0.000000 9 H 3.901918 4.277706 2.405288 0.000000 10 H 3.341207 4.928866 4.303255 2.592767 0.000000 11 H 2.168163 4.303254 4.928869 4.245864 2.284286 12 H 1.105960 2.405289 4.277706 4.948990 4.245857 13 H 3.047961 3.887586 2.813132 1.770575 2.391907 14 H 2.163798 3.627753 4.341726 4.098652 2.874458 15 H 3.323990 4.341744 3.627765 2.379463 1.766906 16 H 1.110879 2.813134 3.887586 4.150516 3.496495 11 12 13 14 15 11 H 0.000000 12 H 2.592761 0.000000 13 H 3.496517 4.150519 0.000000 14 H 1.766906 2.379468 3.969067 0.000000 15 H 2.874450 4.098665 3.057070 2.250388 0.000000 16 H 2.391913 1.770575 2.847421 3.057073 3.969066 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 -0.668844 1.301345 -0.169865 2 6 0 0.668812 1.301360 -0.169867 3 6 0 1.414614 0.094485 0.318246 4 6 0 0.770394 -1.214277 -0.175539 5 6 0 -0.770366 -1.214293 -0.175545 6 6 0 -1.414615 0.094451 0.318249 7 1 0 -1.264259 2.142748 -0.506385 8 1 0 1.264207 2.142777 -0.506390 9 1 0 2.474493 0.127828 0.004097 10 1 0 1.142162 -2.052940 0.441800 11 1 0 -1.142123 -2.052970 0.441780 12 1 0 -2.474497 0.127771 0.004106 13 1 0 1.423713 0.107467 1.429012 14 1 0 -1.125174 -1.414273 -1.205562 15 1 0 1.125214 -1.414263 -1.205550 16 1 0 -1.423708 0.107429 1.429015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088509 4.6008539 2.5802360 ********************************************************************** 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 -0.51331 -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 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 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 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859153 0.000000 0.000000 0.000000 14 H 0.000000 0.871825 0.000000 0.000000 15 H 0.000000 0.000000 0.871825 0.000000 16 H 0.000000 0.000000 0.000000 0.859152 Mulliken charges: 1 1 C -0.156158 2 C -0.156158 3 C -0.254794 4 C -0.243392 5 C -0.243392 6 C -0.254794 7 H 0.134428 8 H 0.134428 9 H 0.128690 10 H 0.122204 11 H 0.122204 12 H 0.128690 13 H 0.140847 14 H 0.128175 15 H 0.128175 16 H 0.140848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021730 2 C -0.021730 3 C 0.014743 4 C 0.006987 5 C 0.006987 6 C 0.014744 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656613817D+02 E-N=-2.509985580400D+02 KE=-2.116450948564D+01 1|1| IMPERIAL COLLEGE-CHWS-278|FOpt|RPM6|ZDO|C6H10|LY2112|15-Dec-2016| 0||# opt freq pm6 geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,1.2632764682,0.6653709317,-0.2492707835|C,1.25963808 9,-0.672280038,-0.2491419638|C,0.0856627786,-1.4148218797,0.3178124685 |C,-1.2511322513,-0.7669885042,-0.0883781312|C,-1.2469398567,0.7737656 64,-0.0885357401|C,0.0933568086,1.4143961421,0.3175387021|H,2.08219877 56,1.2585132951,-0.6407725644|H,2.0753214884,-1.2699438234,-0.64052934 95|H,0.0952568031,-2.4747627468,0.0022501815|H,-2.04813284,-1.13651529 69,0.5831236899|H,-2.0419252158,1.1477618022,0.5828803854|H,0.10871732 72,2.4742092638,0.0017748453|H,0.1720706598,-1.4240480773,1.4252872887 |H,-1.5136489232,1.1292030499,-1.1031023085|H,-1.5197848149,-1.1211764 9,-1.102868735|H,0.1798097034,1.4233627073,1.4250120144||Version=EM64W -G09RevD.01|State=1-A|HF=-0.0017802|RMSD=9.811e-009|RMSF=3.112e-005|Di pole=-0.1779316,0.0004925,0.0979123|PG=C01 [X(C6H10)]||@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 18:49:51 2016. 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: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\final product cycloaddtion.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2632764682,0.6653709317,-0.2492707835 C,0,1.259638089,-0.672280038,-0.2491419638 C,0,0.0856627786,-1.4148218797,0.3178124685 C,0,-1.2511322513,-0.7669885042,-0.0883781312 C,0,-1.2469398567,0.773765664,-0.0885357401 C,0,0.0933568086,1.4143961421,0.3175387021 H,0,2.0821987756,1.2585132951,-0.6407725644 H,0,2.0753214884,-1.2699438234,-0.6405293495 H,0,0.0952568031,-2.4747627468,0.0022501815 H,0,-2.04813284,-1.1365152969,0.5831236899 H,0,-2.0419252158,1.1477618022,0.5828803854 H,0,0.1087173272,2.4742092638,0.0017748453 H,0,0.1720706598,-1.4240480773,1.4252872887 H,0,-1.5136489232,1.1292030499,-1.1031023085 H,0,-1.5197848149,-1.12117649,-1.102868735 H,0,0.1798097034,1.4233627073,1.4250120144 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5003 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0843 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5003 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0843 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.54 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.106 calculate D2E/DX2 analytically ! ! R8 R(3,13) 1.1109 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5408 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.1057 calculate D2E/DX2 analytically ! ! R11 R(4,15) 1.1076 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.54 calculate D2E/DX2 analytically ! ! R13 R(5,11) 1.1057 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.1076 calculate D2E/DX2 analytically ! ! R15 R(6,12) 1.106 calculate D2E/DX2 analytically ! ! R16 R(6,16) 1.1109 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.8068 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 123.306 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.8868 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8069 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 123.306 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 116.8868 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 111.7988 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 111.0826 calculate D2E/DX2 analytically ! ! A9 A(2,3,13) 108.6613 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 109.5988 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.5092 calculate D2E/DX2 analytically ! ! A12 A(9,3,13) 106.0109 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 114.7289 calculate D2E/DX2 analytically ! ! A14 A(3,4,10) 108.9599 calculate D2E/DX2 analytically ! ! A15 A(3,4,15) 108.518 calculate D2E/DX2 analytically ! ! A16 A(5,4,10) 109.6461 calculate D2E/DX2 analytically ! ! A17 A(5,4,15) 108.6835 calculate D2E/DX2 analytically ! ! A18 A(10,4,15) 105.9343 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 114.7289 calculate D2E/DX2 analytically ! ! A20 A(4,5,11) 109.6461 calculate D2E/DX2 analytically ! ! A21 A(4,5,14) 108.6835 calculate D2E/DX2 analytically ! ! A22 A(6,5,11) 108.9599 calculate D2E/DX2 analytically ! ! A23 A(6,5,14) 108.518 calculate D2E/DX2 analytically ! ! A24 A(11,5,14) 105.9343 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.7987 calculate D2E/DX2 analytically ! ! A26 A(1,6,12) 111.0826 calculate D2E/DX2 analytically ! ! A27 A(1,6,16) 108.6613 calculate D2E/DX2 analytically ! ! A28 A(5,6,12) 109.5988 calculate D2E/DX2 analytically ! ! A29 A(5,6,16) 109.5092 calculate D2E/DX2 analytically ! ! A30 A(12,6,16) 106.0109 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -179.7785 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 179.7784 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) -41.5526 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -164.3294 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,16) 79.4255 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,5) 138.655 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,12) 15.8782 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,16) -100.3669 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 41.5524 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) 164.3293 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,13) -79.4257 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -138.6552 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) -15.8784 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,13) 100.3667 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -39.3204 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) -162.6608 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,15) 82.4288 calculate D2E/DX2 analytically ! ! D20 D(9,3,4,5) -162.938 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,10) 73.7217 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,15) -41.1888 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,5) 81.1642 calculate D2E/DX2 analytically ! ! D24 D(13,3,4,10) -42.1762 calculate D2E/DX2 analytically ! ! D25 D(13,3,4,15) -157.0866 calculate D2E/DX2 analytically ! ! D26 D(3,4,5,6) -0.0007 calculate D2E/DX2 analytically ! ! D27 D(3,4,5,11) -122.9731 calculate D2E/DX2 analytically ! ! D28 D(3,4,5,14) 121.6583 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,6) 122.9717 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,11) -0.0007 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,14) -115.3693 calculate D2E/DX2 analytically ! ! D32 D(15,4,5,6) -121.6597 calculate D2E/DX2 analytically ! ! D33 D(15,4,5,11) 115.3679 calculate D2E/DX2 analytically ! ! D34 D(15,4,5,14) -0.0007 calculate D2E/DX2 analytically ! ! D35 D(4,5,6,1) 39.3214 calculate D2E/DX2 analytically ! ! D36 D(4,5,6,12) 162.9389 calculate D2E/DX2 analytically ! ! D37 D(4,5,6,16) -81.1632 calculate D2E/DX2 analytically ! ! D38 D(11,5,6,1) 162.6617 calculate D2E/DX2 analytically ! ! D39 D(11,5,6,12) -73.7208 calculate D2E/DX2 analytically ! ! D40 D(11,5,6,16) 42.1771 calculate D2E/DX2 analytically ! ! D41 D(14,5,6,1) -82.4277 calculate D2E/DX2 analytically ! ! D42 D(14,5,6,12) 41.1898 calculate D2E/DX2 analytically ! ! D43 D(14,5,6,16) 157.0876 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 1.263276 0.665371 -0.249271 2 6 0 1.259638 -0.672280 -0.249142 3 6 0 0.085663 -1.414822 0.317812 4 6 0 -1.251132 -0.766989 -0.088378 5 6 0 -1.246940 0.773766 -0.088536 6 6 0 0.093357 1.414396 0.317539 7 1 0 2.082199 1.258513 -0.640773 8 1 0 2.075321 -1.269944 -0.640529 9 1 0 0.095257 -2.474763 0.002250 10 1 0 -2.048133 -1.136515 0.583124 11 1 0 -2.041925 1.147762 0.582880 12 1 0 0.108717 2.474209 0.001775 13 1 0 0.172071 -1.424048 1.425287 14 1 0 -1.513649 1.129203 -1.103102 15 1 0 -1.519785 -1.121176 -1.102869 16 1 0 0.179810 1.423363 1.425012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.337656 0.000000 3 C 2.456738 1.500341 0.000000 4 C 2.898239 2.517694 1.540032 0.000000 5 C 2.517692 2.898237 2.594391 1.540760 0.000000 6 C 1.500341 2.456737 2.829228 2.594390 1.540032 7 H 1.084309 2.134934 3.471565 3.939403 3.409268 8 H 2.134934 1.084309 2.213177 3.409271 3.939399 9 H 3.359758 2.160538 1.105959 2.176573 3.516059 10 H 3.860713 3.442314 2.168162 1.105746 2.177662 11 H 3.442315 3.860717 3.341216 2.177662 1.105746 12 H 2.160539 3.359758 3.901919 3.516060 2.176573 13 H 2.891461 2.133465 1.110879 2.179086 3.022522 14 H 2.942020 3.415510 3.323982 2.166592 1.107617 15 H 3.415525 2.942031 2.163799 1.107617 2.166592 16 H 2.133465 2.891460 3.047958 3.022513 2.179086 6 7 8 9 10 6 C 0.000000 7 H 2.213177 0.000000 8 H 3.471564 2.528466 0.000000 9 H 3.901918 4.277706 2.405288 0.000000 10 H 3.341207 4.928866 4.303255 2.592767 0.000000 11 H 2.168163 4.303254 4.928869 4.245864 2.284286 12 H 1.105960 2.405289 4.277706 4.948990 4.245857 13 H 3.047961 3.887586 2.813132 1.770575 2.391907 14 H 2.163798 3.627753 4.341726 4.098652 2.874458 15 H 3.323990 4.341744 3.627765 2.379463 1.766906 16 H 1.110879 2.813134 3.887586 4.150516 3.496495 11 12 13 14 15 11 H 0.000000 12 H 2.592761 0.000000 13 H 3.496517 4.150519 0.000000 14 H 1.766906 2.379468 3.969067 0.000000 15 H 2.874450 4.098665 3.057070 2.250388 0.000000 16 H 2.391913 1.770575 2.847421 3.057073 3.969066 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 -0.668844 1.301345 -0.169865 2 6 0 0.668812 1.301360 -0.169867 3 6 0 1.414614 0.094485 0.318246 4 6 0 0.770394 -1.214277 -0.175539 5 6 0 -0.770366 -1.214293 -0.175545 6 6 0 -1.414615 0.094451 0.318249 7 1 0 -1.264259 2.142748 -0.506385 8 1 0 1.264207 2.142777 -0.506390 9 1 0 2.474493 0.127828 0.004097 10 1 0 1.142162 -2.052940 0.441800 11 1 0 -1.142123 -2.052970 0.441780 12 1 0 -2.474497 0.127771 0.004106 13 1 0 1.423713 0.107467 1.429012 14 1 0 -1.125174 -1.414273 -1.205562 15 1 0 1.125214 -1.414263 -1.205550 16 1 0 -1.423708 0.107429 1.429015 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6088509 4.6008539 2.5802360 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 146.4656613817 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\ly2112\appdata\Microsoft\Windows\Network Shortcuts\final product cycloaddtion.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) = -0.178023307643E-02 A.U. after 2 cycles NFock= 1 Conv=0.10D-08 -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 -0.51331 -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 4.156158 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.156158 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.254794 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.243392 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.243392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.254794 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.865572 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 H 0.000000 0.000000 0.871310 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.877796 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.877796 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.871310 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.859153 0.000000 0.000000 0.000000 14 H 0.000000 0.871825 0.000000 0.000000 15 H 0.000000 0.000000 0.871825 0.000000 16 H 0.000000 0.000000 0.000000 0.859152 Mulliken charges: 1 1 C -0.156158 2 C -0.156158 3 C -0.254794 4 C -0.243392 5 C -0.243392 6 C -0.254794 7 H 0.134428 8 H 0.134428 9 H 0.128690 10 H 0.122204 11 H 0.122204 12 H 0.128690 13 H 0.140847 14 H 0.128175 15 H 0.128175 16 H 0.140848 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021730 2 C -0.021730 3 C 0.014743 4 C 0.006987 5 C 0.006987 6 C 0.014744 APT charges: 1 1 C -0.143337 2 C -0.143336 3 C -0.271752 4 C -0.218683 5 C -0.218683 6 C -0.271751 7 H 0.146464 8 H 0.146464 9 H 0.129019 10 H 0.111871 11 H 0.111871 12 H 0.129019 13 H 0.129668 14 H 0.116735 15 H 0.116735 16 H 0.129668 Sum of APT charges = -0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003127 2 C 0.003128 3 C -0.013065 4 C 0.009924 5 C 0.009924 6 C -0.013065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.4677 Z= 0.2184 Tot= 0.5162 N-N= 1.464656613817D+02 E-N=-2.509985580234D+02 KE=-2.116450948941D+01 Exact polarizability: 57.668 0.000 38.400 0.000 -2.597 29.442 Approx polarizability: 41.070 0.000 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 --- -43.2531 -2.3875 -0.7649 -0.0043 0.2619 0.7234 Low frequencies --- 3.2529 170.1321 366.9305 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.6174239 2.1082841 5.5104680 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 -- -43.2522 170.1321 366.9305 Red. masses -- 1.6150 1.7783 1.9820 Frc consts -- 0.0018 0.0303 0.1572 IR Inten -- 0.2870 0.0049 1.1683 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.04 0.00 0.03 0.08 0.00 0.07 0.19 2 6 -0.02 0.00 -0.04 0.00 0.03 0.08 0.00 -0.07 -0.19 3 6 0.02 0.02 -0.06 0.08 0.00 -0.13 -0.04 -0.01 0.03 4 6 0.00 -0.05 0.14 0.00 -0.03 0.06 0.05 -0.02 0.00 5 6 0.00 0.05 -0.14 0.00 -0.03 0.06 0.05 0.02 0.00 6 6 0.02 -0.02 0.06 -0.08 0.00 -0.13 -0.04 0.01 -0.03 7 1 -0.04 0.00 0.08 0.03 0.11 0.23 0.01 0.18 0.45 8 1 -0.04 0.00 -0.08 -0.03 0.11 0.23 0.01 -0.18 -0.45 9 1 -0.01 0.00 -0.18 0.00 0.00 -0.41 0.04 -0.01 0.31 10 1 -0.17 0.08 0.41 -0.02 0.04 0.17 0.05 -0.03 -0.01 11 1 -0.17 -0.08 -0.41 0.02 0.04 0.17 0.05 0.03 0.01 12 1 -0.01 0.00 0.18 0.00 0.00 -0.41 0.04 0.01 -0.31 13 1 0.15 0.11 -0.06 0.38 0.01 -0.13 -0.33 0.09 0.04 14 1 0.16 0.33 -0.25 0.02 -0.19 0.08 0.07 0.00 0.00 15 1 0.16 -0.33 0.25 -0.02 -0.19 0.08 0.07 0.00 0.00 16 1 0.15 -0.11 0.06 -0.38 0.01 -0.13 -0.33 -0.09 -0.04 4 5 6 A A A Frequencies -- 451.6905 507.7569 680.6426 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 0.00 -0.16 -0.01 0.18 -0.14 0.10 0.07 -0.12 -0.01 2 6 0.00 -0.16 -0.01 0.18 0.14 -0.10 0.07 0.12 0.01 3 6 0.20 0.01 0.06 0.03 0.15 0.03 -0.06 0.01 -0.09 4 6 0.02 0.14 0.00 -0.20 0.19 0.06 0.02 -0.05 -0.06 5 6 -0.02 0.14 0.00 -0.20 -0.19 -0.06 0.02 0.05 0.06 6 6 -0.20 0.01 0.06 0.03 -0.15 -0.03 -0.06 -0.01 0.09 7 1 0.09 -0.18 -0.26 0.06 -0.16 0.20 0.01 -0.22 -0.20 8 1 -0.09 -0.18 -0.26 0.06 0.16 -0.20 0.01 0.22 0.20 9 1 0.15 0.02 -0.10 0.05 -0.11 0.05 0.02 0.00 0.25 10 1 -0.02 0.01 -0.17 -0.12 0.22 0.06 0.00 0.07 0.14 11 1 0.02 0.01 -0.17 -0.12 -0.22 -0.06 0.00 -0.07 -0.14 12 1 -0.15 0.02 -0.10 0.05 0.11 -0.05 0.02 0.00 -0.25 13 1 0.38 0.01 0.05 0.01 0.27 0.03 -0.43 -0.07 -0.06 14 1 0.07 0.28 -0.07 -0.18 -0.27 -0.05 0.03 0.30 -0.01 15 1 -0.07 0.28 -0.07 -0.18 0.27 0.05 0.03 -0.30 0.01 16 1 -0.38 0.01 0.05 0.01 -0.27 -0.03 -0.43 0.07 0.06 7 8 9 A A A Frequencies -- 746.6213 776.8237 910.6707 Red. masses -- 1.2397 1.2224 1.9673 Frc consts -- 0.4072 0.4346 0.9613 IR Inten -- 45.3559 43.5990 1.2585 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.04 0.06 -0.01 0.06 0.05 2 6 0.00 0.04 -0.01 0.00 0.04 0.06 0.01 0.06 0.05 3 6 -0.05 -0.01 0.01 -0.04 0.01 0.02 0.12 0.04 -0.06 4 6 -0.02 -0.04 0.06 -0.01 -0.02 -0.04 0.08 -0.10 0.03 5 6 0.02 -0.04 0.06 0.01 -0.02 -0.04 -0.08 -0.10 0.03 6 6 0.05 -0.01 0.01 0.04 0.01 0.02 -0.12 0.04 -0.06 7 1 -0.04 -0.02 -0.06 -0.02 -0.22 -0.56 0.08 -0.01 -0.29 8 1 0.04 -0.02 -0.06 0.02 -0.22 -0.56 -0.08 -0.01 -0.29 9 1 -0.11 -0.05 -0.24 -0.09 0.04 -0.18 0.20 0.15 0.33 10 1 0.23 -0.19 -0.33 -0.07 0.04 0.10 0.27 -0.09 -0.13 11 1 -0.23 -0.19 -0.33 0.07 0.04 0.10 -0.27 -0.09 -0.13 12 1 0.11 -0.05 -0.24 0.09 0.04 -0.18 -0.20 0.15 0.33 13 1 0.19 0.07 0.00 0.16 -0.12 0.01 -0.26 -0.05 -0.03 14 1 0.22 0.34 -0.11 -0.10 -0.13 0.04 0.15 0.00 -0.07 15 1 -0.22 0.34 -0.11 0.10 -0.13 0.04 -0.15 0.00 -0.07 16 1 -0.19 0.07 0.00 -0.16 -0.12 0.01 0.26 -0.05 -0.03 10 11 12 A A A Frequencies -- 913.0245 939.2881 987.4058 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 -0.06 0.09 -0.06 0.03 -0.07 -0.09 -0.01 -0.02 0.07 2 6 -0.06 -0.09 0.06 0.03 0.07 0.09 0.01 -0.02 0.07 3 6 0.12 0.01 -0.03 -0.04 0.01 0.02 -0.03 -0.07 -0.12 4 6 -0.05 0.10 -0.07 0.01 -0.01 -0.04 -0.12 0.12 0.07 5 6 -0.05 -0.10 0.07 0.01 0.01 0.04 0.12 0.12 0.07 6 6 0.12 -0.01 0.03 -0.04 -0.01 -0.02 0.03 -0.07 -0.12 7 1 -0.04 0.12 0.04 0.02 0.20 0.60 -0.01 -0.14 -0.21 8 1 -0.04 -0.12 -0.04 0.02 -0.20 -0.60 0.01 -0.14 -0.21 9 1 0.19 0.10 0.31 -0.07 0.06 -0.10 0.04 -0.29 0.15 10 1 -0.10 0.28 0.26 0.01 0.05 0.06 0.01 0.11 0.00 11 1 -0.10 -0.28 -0.26 0.01 -0.05 -0.06 -0.01 0.11 0.00 12 1 0.19 -0.10 -0.31 -0.07 -0.06 0.10 -0.04 -0.29 0.15 13 1 -0.18 -0.19 0.00 0.08 -0.18 0.01 -0.31 -0.11 -0.08 14 1 -0.06 0.24 -0.02 0.03 0.13 -0.01 0.37 0.03 -0.04 15 1 -0.06 -0.24 0.02 0.03 -0.13 0.01 -0.37 0.03 -0.04 16 1 -0.18 0.19 0.00 0.08 0.18 -0.01 0.31 -0.11 -0.08 13 14 15 A A A Frequencies -- 989.4732 1048.8261 1075.1923 Red. masses -- 1.9427 1.9614 2.1215 Frc consts -- 1.1206 1.2712 1.4450 IR Inten -- 17.0371 2.9783 1.2713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 -0.02 -0.04 0.14 -0.04 0.01 -0.02 0.11 2 6 -0.05 0.08 0.02 0.04 0.14 -0.04 0.01 0.02 -0.11 3 6 0.13 0.02 0.01 0.10 -0.08 0.04 0.01 0.03 0.14 4 6 -0.03 -0.11 0.04 -0.04 -0.02 -0.01 -0.01 -0.04 -0.12 5 6 -0.03 0.11 -0.04 0.04 -0.02 -0.01 -0.01 0.04 0.12 6 6 0.13 -0.02 -0.01 -0.10 -0.08 0.04 0.01 -0.03 -0.14 7 1 -0.30 -0.16 0.21 -0.21 0.01 -0.03 -0.13 -0.21 -0.14 8 1 -0.30 0.16 -0.21 0.21 0.01 -0.03 -0.13 0.21 0.14 9 1 0.15 0.02 0.22 0.12 -0.48 0.11 -0.07 0.22 -0.15 10 1 -0.21 -0.32 -0.19 -0.31 -0.18 -0.05 -0.23 0.02 0.10 11 1 -0.21 0.32 0.19 0.31 -0.18 -0.05 -0.23 -0.02 -0.10 12 1 0.15 -0.02 -0.22 -0.12 -0.48 0.11 -0.07 -0.22 0.15 13 1 -0.10 0.03 0.01 0.08 0.09 0.02 0.27 -0.23 0.09 14 1 -0.14 -0.08 0.04 -0.10 0.00 0.03 0.04 0.30 0.01 15 1 -0.14 0.08 -0.04 0.10 0.00 0.03 0.04 -0.30 -0.01 16 1 -0.10 -0.03 -0.01 -0.08 0.09 0.02 0.27 0.23 -0.09 16 17 18 A A A Frequencies -- 1117.7035 1143.1407 1157.8388 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 0.00 0.04 -0.05 -0.02 -0.01 -0.02 0.01 0.02 0.00 2 6 0.00 0.04 -0.05 -0.02 0.01 0.02 0.01 -0.02 0.00 3 6 0.02 -0.05 0.02 0.01 -0.02 0.04 0.00 0.04 0.03 4 6 0.02 0.03 0.03 0.01 0.00 -0.06 -0.01 -0.06 0.04 5 6 -0.02 0.03 0.03 0.01 0.00 0.06 -0.01 0.06 -0.04 6 6 -0.02 -0.05 0.02 0.01 0.02 -0.04 0.00 -0.04 -0.03 7 1 -0.25 -0.07 0.10 -0.12 -0.05 0.04 0.08 0.05 -0.03 8 1 0.25 -0.07 0.10 -0.12 0.05 -0.04 0.08 -0.05 0.03 9 1 0.00 0.31 -0.01 0.02 -0.50 0.01 -0.01 0.18 -0.01 10 1 0.00 0.00 0.00 0.08 0.10 0.07 0.38 0.11 0.01 11 1 0.00 0.00 0.00 0.08 -0.10 -0.07 0.38 -0.11 -0.01 12 1 0.00 0.31 -0.01 0.02 0.50 -0.01 -0.01 -0.18 0.01 13 1 0.05 -0.52 0.01 0.07 0.41 0.03 0.01 0.06 0.02 14 1 0.17 -0.09 -0.01 -0.04 0.18 0.03 -0.49 0.20 0.10 15 1 -0.17 -0.09 -0.01 -0.04 -0.18 -0.03 -0.49 -0.20 -0.10 16 1 -0.05 -0.52 0.01 0.07 -0.41 -0.03 0.01 -0.06 -0.02 19 20 21 A A A Frequencies -- 1164.2741 1173.3462 1177.0883 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 -0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 -0.03 0.04 2 6 0.01 0.01 -0.02 0.00 0.00 -0.02 -0.01 0.03 -0.04 3 6 0.02 0.02 0.06 0.02 0.04 0.02 0.01 -0.08 0.01 4 6 -0.03 -0.02 -0.05 -0.10 -0.03 0.01 0.01 0.04 0.06 5 6 0.03 -0.02 -0.05 0.10 -0.03 0.01 0.01 -0.04 -0.06 6 6 -0.02 0.02 0.06 -0.02 0.04 0.02 0.01 0.08 -0.01 7 1 0.03 0.06 0.04 0.47 0.32 -0.06 -0.28 -0.21 0.05 8 1 -0.03 0.06 0.04 -0.47 0.32 -0.06 -0.28 0.21 -0.05 9 1 0.00 -0.27 -0.02 -0.01 0.03 -0.04 0.01 -0.24 0.00 10 1 0.42 0.29 0.11 -0.16 -0.11 -0.05 0.29 0.12 0.02 11 1 -0.42 0.29 0.11 0.16 -0.11 -0.05 0.29 -0.12 -0.02 12 1 0.00 -0.27 -0.02 0.01 0.03 -0.04 0.01 0.24 0.00 13 1 0.10 -0.05 0.05 -0.04 -0.33 0.02 0.03 -0.45 0.01 14 1 0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 -0.01 -0.02 15 1 -0.26 -0.24 -0.08 0.00 0.02 0.02 -0.06 0.01 0.02 16 1 -0.10 -0.05 0.05 0.04 -0.33 0.02 0.03 0.45 -0.01 22 23 24 A A A Frequencies -- 1240.6956 1258.4816 1272.6707 Red. masses -- 1.0498 2.3747 1.1174 Frc consts -- 0.9521 2.2159 1.0664 IR Inten -- 2.0795 0.0714 35.4173 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.04 -0.01 0.00 -0.02 0.01 2 6 -0.01 0.00 0.01 0.01 0.04 -0.01 0.00 0.02 -0.01 3 6 0.00 -0.02 0.03 -0.06 -0.11 -0.01 -0.04 -0.03 -0.03 4 6 0.00 0.01 -0.02 0.19 0.08 0.03 -0.01 0.04 0.01 5 6 0.00 0.01 -0.02 -0.19 0.08 0.03 -0.01 -0.04 -0.01 6 6 0.00 -0.02 0.03 0.06 -0.11 -0.01 -0.04 0.03 0.03 7 1 0.08 0.04 -0.03 0.45 0.31 -0.14 0.02 0.00 0.00 8 1 -0.08 0.04 -0.03 -0.45 0.31 -0.14 0.02 0.00 0.00 9 1 -0.03 0.20 -0.03 -0.01 -0.25 0.07 0.10 0.11 0.40 10 1 -0.22 -0.15 -0.11 0.02 0.03 0.05 0.07 -0.12 -0.23 11 1 0.22 -0.15 -0.11 -0.02 0.03 0.05 0.07 0.12 0.23 12 1 0.03 0.20 -0.03 0.01 -0.25 0.07 0.10 -0.11 -0.40 13 1 0.00 0.30 0.02 0.18 -0.11 0.00 0.41 0.07 -0.02 14 1 0.39 -0.34 -0.08 0.01 0.01 -0.02 0.06 0.25 -0.08 15 1 -0.39 -0.34 -0.08 -0.01 0.01 -0.02 0.06 -0.25 0.08 16 1 0.00 0.30 0.02 -0.18 -0.11 0.00 0.41 -0.07 0.02 25 26 27 A A A Frequencies -- 1277.9467 1281.1605 1287.8745 Red. masses -- 1.1161 1.1260 1.0874 Frc consts -- 1.0740 1.0889 1.0626 IR Inten -- 0.4138 15.9096 22.2602 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 -0.01 -0.02 -0.05 0.01 -0.03 0.00 0.01 0.01 4 6 0.03 -0.05 -0.01 -0.04 -0.02 0.00 0.02 -0.05 -0.02 5 6 0.03 0.05 0.01 0.04 -0.02 0.00 -0.02 -0.05 -0.02 6 6 -0.03 0.01 0.02 0.05 0.01 -0.03 0.00 0.01 0.01 7 1 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 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 1 0.06 -0.01 0.26 0.12 0.09 0.48 -0.01 0.01 -0.02 10 1 -0.14 0.16 0.35 -0.02 0.00 0.01 -0.26 0.15 0.39 11 1 -0.14 -0.16 -0.35 0.02 0.00 0.01 0.26 0.15 0.39 12 1 0.06 0.01 -0.26 -0.12 0.09 0.48 0.01 0.01 -0.02 13 1 0.28 -0.02 -0.02 0.49 0.02 -0.03 -0.02 0.01 0.00 14 1 -0.17 -0.35 0.15 0.03 0.01 -0.01 0.29 0.36 -0.19 15 1 -0.17 0.35 -0.15 -0.03 0.01 -0.01 -0.29 0.36 -0.19 16 1 0.28 0.02 0.02 -0.49 0.02 -0.03 0.02 0.01 0.00 28 29 30 A A A Frequencies -- 1300.5475 1322.9223 1339.9961 Red. masses -- 1.7646 1.5859 1.7365 Frc consts -- 1.7585 1.6353 1.8371 IR Inten -- 11.3793 5.1776 28.6371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.00 -0.08 -0.10 0.04 0.00 -0.05 0.01 2 6 -0.02 -0.03 0.00 -0.08 0.10 -0.04 0.00 -0.05 0.01 3 6 0.00 0.16 -0.01 0.02 -0.02 0.01 -0.04 0.15 -0.02 4 6 -0.04 -0.08 -0.01 0.06 0.06 0.02 0.08 0.00 0.01 5 6 -0.04 0.08 0.01 0.06 -0.06 -0.02 -0.08 0.00 0.01 6 6 0.00 -0.16 0.01 0.02 0.02 -0.01 0.04 0.15 -0.02 7 1 0.19 0.13 -0.07 0.43 0.24 -0.10 -0.14 -0.12 0.07 8 1 0.19 -0.13 0.07 0.43 -0.24 0.10 0.14 -0.12 0.07 9 1 0.05 -0.41 0.12 0.01 -0.19 -0.02 0.00 -0.41 0.01 10 1 0.16 -0.02 -0.09 -0.24 -0.12 -0.01 -0.26 -0.23 -0.13 11 1 0.16 0.02 0.09 -0.24 0.12 0.01 0.26 -0.23 -0.13 12 1 0.05 0.41 -0.12 0.01 0.19 0.02 0.00 -0.41 0.01 13 1 0.12 -0.34 -0.01 -0.02 -0.14 0.01 0.04 -0.27 -0.01 14 1 0.22 -0.03 -0.07 -0.28 0.12 0.07 0.17 -0.15 -0.03 15 1 0.22 0.03 0.07 -0.28 -0.12 -0.07 -0.17 -0.15 -0.03 16 1 0.12 0.34 0.01 -0.02 0.14 -0.01 -0.04 -0.27 -0.01 31 32 33 A A A Frequencies -- 1358.4524 1786.2597 2655.9742 Red. masses -- 1.8087 8.9570 1.0760 Frc consts -- 1.9665 16.8385 4.4722 IR Inten -- 3.8543 0.5646 1.1737 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.10 -0.04 0.59 0.06 -0.03 0.00 0.00 0.00 2 6 0.06 -0.10 0.04 -0.59 0.06 -0.03 0.00 0.00 0.00 3 6 -0.06 0.09 -0.02 0.05 -0.02 0.01 0.01 0.00 -0.02 4 6 0.08 0.06 0.03 -0.01 0.00 0.00 0.00 -0.02 0.05 5 6 0.08 -0.06 -0.03 0.01 0.00 0.00 0.00 0.02 -0.05 6 6 -0.06 -0.09 0.02 -0.05 -0.02 0.01 0.01 0.00 0.02 7 1 -0.27 -0.14 0.05 0.12 -0.24 0.09 0.01 -0.01 0.01 8 1 -0.27 0.14 -0.05 -0.12 -0.24 0.09 0.01 0.01 -0.01 9 1 -0.03 -0.18 -0.02 0.01 -0.21 0.11 -0.19 -0.01 0.04 10 1 -0.35 -0.23 -0.10 0.02 0.01 0.01 -0.15 0.33 -0.22 11 1 -0.35 0.23 0.10 -0.02 0.01 0.01 -0.15 -0.33 0.22 12 1 -0.03 0.18 0.02 -0.01 -0.21 0.11 -0.19 0.01 -0.04 13 1 0.01 -0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 0.28 14 1 -0.32 0.17 0.07 -0.01 0.01 0.00 0.15 0.10 0.42 15 1 -0.32 -0.17 -0.07 0.01 0.01 0.00 0.15 -0.10 -0.42 16 1 0.01 0.11 0.00 0.00 -0.07 -0.03 0.01 0.00 -0.28 34 35 36 A A A Frequencies -- 2667.1399 2675.5286 2688.3135 Red. masses -- 1.0804 1.0857 1.0935 Frc consts -- 4.5284 4.5792 4.6560 IR Inten -- 10.5778 7.1253 94.2647 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.03 0.00 -0.04 -0.03 0.00 0.04 -0.02 0.00 0.02 4 6 0.00 -0.01 0.03 0.00 -0.01 0.03 0.00 -0.02 0.05 5 6 0.00 -0.01 0.03 0.00 0.01 -0.03 0.00 -0.02 0.05 6 6 -0.03 0.00 -0.04 -0.03 0.00 -0.04 0.02 0.00 0.02 7 1 -0.02 0.03 -0.01 -0.03 0.04 -0.01 0.02 -0.02 0.01 8 1 0.02 0.03 -0.01 -0.03 -0.04 0.01 -0.02 -0.02 0.01 9 1 -0.37 -0.01 0.09 0.39 0.01 -0.09 0.23 0.01 -0.06 10 1 -0.07 0.16 -0.10 -0.09 0.21 -0.14 -0.16 0.35 -0.23 11 1 0.07 0.16 -0.10 -0.09 -0.21 0.14 0.16 0.35 -0.23 12 1 0.37 -0.01 0.09 0.39 -0.01 0.09 -0.23 0.01 -0.06 13 1 0.03 0.00 0.49 -0.03 0.00 -0.46 -0.02 0.00 -0.23 14 1 -0.09 -0.05 -0.24 0.07 0.05 0.20 -0.15 -0.10 -0.39 15 1 0.09 -0.05 -0.24 0.07 -0.05 -0.20 0.15 -0.10 -0.39 16 1 -0.03 0.00 0.49 -0.03 0.00 0.46 0.02 0.00 -0.23 37 38 39 A A A Frequencies -- 2739.9559 2741.0036 2741.6126 Red. masses -- 1.0505 1.0492 1.0469 Frc consts -- 4.6464 4.6444 4.6362 IR Inten -- 24.6516 43.8290 35.2427 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.01 0.01 0.00 -0.04 0.00 -0.02 0.01 0.01 0.01 4 6 -0.03 0.03 0.01 0.00 -0.01 -0.01 -0.02 0.03 0.01 5 6 -0.03 -0.03 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 6 6 -0.01 -0.01 0.00 -0.04 0.00 0.02 -0.01 0.01 0.01 7 1 0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 -0.01 0.01 8 1 0.01 0.01 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 9 1 0.11 0.01 -0.03 0.51 0.02 -0.16 -0.12 0.00 0.04 10 1 0.16 -0.38 0.29 -0.02 0.04 -0.04 0.15 -0.35 0.27 11 1 0.16 0.38 -0.29 -0.02 -0.04 0.04 -0.15 -0.35 0.27 12 1 0.11 -0.01 0.03 0.51 -0.02 0.16 0.12 0.00 0.04 13 1 0.00 0.00 0.04 0.00 0.00 0.45 0.00 0.00 -0.16 14 1 0.15 0.08 0.45 -0.03 -0.02 -0.09 -0.15 -0.08 -0.45 15 1 0.15 -0.08 -0.45 -0.03 0.02 0.09 0.15 -0.08 -0.45 16 1 0.00 0.00 -0.04 0.00 0.00 -0.45 0.00 0.00 -0.16 40 41 42 A A A Frequencies -- 2742.4816 2755.2098 2768.3262 Red. masses -- 1.0472 1.0695 1.0802 Frc consts -- 4.6405 4.7835 4.8772 IR Inten -- 14.2206 73.0372 55.4438 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.03 -0.04 0.02 0.03 -0.04 0.02 2 6 0.00 0.01 0.00 0.03 0.04 -0.02 -0.03 -0.04 0.02 3 6 -0.04 0.00 -0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 4 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.04 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 7 1 0.03 -0.04 0.02 -0.39 0.54 -0.22 -0.39 0.54 -0.22 8 1 -0.03 -0.04 0.02 -0.39 -0.54 0.22 0.39 0.54 -0.22 9 1 0.50 0.02 -0.15 -0.01 0.00 0.00 0.07 0.00 -0.02 10 1 0.05 -0.13 0.10 0.00 -0.01 0.00 0.01 -0.01 0.01 11 1 -0.05 -0.13 0.10 0.00 0.01 0.00 -0.01 -0.01 0.01 12 1 -0.50 0.02 -0.15 -0.01 0.00 0.00 -0.07 0.00 -0.02 13 1 0.00 0.00 0.43 0.00 0.00 0.05 0.00 0.00 0.00 14 1 -0.03 -0.02 -0.11 0.00 0.00 0.00 -0.01 0.00 -0.02 15 1 0.03 -0.02 -0.11 0.00 0.00 0.00 0.01 0.00 -0.02 16 1 0.00 0.00 0.43 0.00 0.00 -0.05 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 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 -- 391.58160 392.26223 699.44812 X -0.00015 1.00000 0.00000 Y 0.99999 0.00015 -0.00316 Z 0.00316 0.00000 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 4.60085 2.58024 1 imaginary frequencies ignored. Zero-point vibrational energy 355293.4 (Joules/Mol) 84.91717 (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 1420.65 1423.63 1509.02 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= 0.140413 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 0.631282D-49 -49.199777 -113.286672 Total V=0 0.110883D+14 13.044866 30.036913 Vib (Bot) 0.184078D-61 -61.734997 -142.150085 Vib (Bot) 1 0.118448D+01 0.073526 0.169300 Vib (Bot) 2 0.497204D+00 -0.303465 -0.698754 Vib (Bot) 3 0.379135D+00 -0.421206 -0.969862 Vib (Bot) 4 0.321450D+00 -0.492887 -1.134915 Vib (V=0) 0.323329D+01 0.509645 1.173500 Vib (V=0) 1 0.178568D+01 0.251804 0.579801 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 5.069424 11.672779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000050886 -0.000060998 0.000013346 2 6 -0.000050528 0.000061202 0.000013279 3 6 -0.000017292 0.000095766 -0.000000628 4 6 0.000038149 0.000024927 0.000008139 5 6 0.000038013 -0.000025170 0.000008055 6 6 -0.000017764 -0.000095502 -0.000000652 7 1 0.000024843 0.000017050 -0.000001898 8 1 0.000024743 -0.000017154 -0.000001885 9 1 -0.000002610 -0.000051464 -0.000024297 10 1 -0.000008927 0.000004362 0.000006929 11 1 -0.000008977 -0.000004307 0.000006944 12 1 -0.000002344 0.000051393 -0.000024279 13 1 0.000019151 0.000004921 0.000014241 14 1 -0.000002337 0.000003590 -0.000015761 15 1 -0.000002366 -0.000003582 -0.000015795 16 1 0.000019132 -0.000005034 0.000014261 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095766 RMS 0.000031117 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000068179 RMS 0.000016261 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: D34 D33 D31 D32 D28 1 -0.24197 -0.23750 -0.23750 -0.23504 -0.23504 D30 D29 D27 D26 D25 1 -0.23303 -0.23057 -0.23057 -0.22811 0.16979 Angle between quadratic step and forces= 57.30 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00010577 RMS(Int)= 0.00000001 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 2.52780 -0.00007 0.00000 -0.00009 -0.00009 2.52771 R2 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R3 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R4 2.83523 -0.00004 0.00000 -0.00007 -0.00007 2.83516 R5 2.04905 0.00003 0.00000 0.00012 0.00012 2.04916 R6 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R7 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R8 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 R9 2.91161 -0.00005 0.00000 -0.00011 -0.00011 2.91150 R10 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R11 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R12 2.91024 -0.00003 0.00000 -0.00014 -0.00014 2.91010 R13 2.08956 0.00001 0.00000 0.00005 0.00005 2.08961 R14 2.09309 0.00002 0.00000 0.00008 0.00008 2.09317 R15 2.08996 0.00006 0.00000 0.00024 0.00024 2.09020 R16 2.09926 0.00002 0.00000 0.00006 0.00006 2.09932 A1 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A2 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A3 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A4 2.09102 0.00000 0.00000 -0.00004 -0.00004 2.09098 A5 2.15210 0.00000 0.00000 0.00004 0.00004 2.15214 A6 2.04006 0.00000 0.00000 0.00000 0.00000 2.04006 A7 1.95126 0.00001 0.00000 0.00006 0.00006 1.95131 A8 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93871 A9 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A10 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A11 1.91130 0.00001 0.00000 0.00019 0.00019 1.91149 A12 1.85024 0.00000 0.00000 0.00005 0.00005 1.85028 A13 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A14 1.90171 0.00001 0.00000 0.00007 0.00007 1.90177 A15 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A16 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A17 1.89688 0.00001 0.00000 0.00001 0.00001 1.89690 A18 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A19 2.00240 -0.00001 0.00000 -0.00003 -0.00003 2.00237 A20 1.91369 -0.00001 0.00000 -0.00005 -0.00005 1.91363 A21 1.89688 0.00001 0.00000 0.00001 0.00001 1.89690 A22 1.90171 0.00001 0.00000 0.00007 0.00007 1.90178 A23 1.89400 0.00000 0.00000 0.00001 0.00001 1.89400 A24 1.84890 0.00000 0.00000 0.00000 0.00000 1.84890 A25 1.95126 0.00001 0.00000 0.00005 0.00005 1.95131 A26 1.93876 0.00000 0.00000 -0.00004 -0.00004 1.93872 A27 1.89650 -0.00001 0.00000 -0.00016 -0.00016 1.89634 A28 1.91286 -0.00001 0.00000 -0.00009 -0.00009 1.91277 A29 1.91130 0.00001 0.00000 0.00020 0.00020 1.91149 A30 1.85024 0.00000 0.00000 0.00005 0.00005 1.85028 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -3.13773 0.00001 0.00000 0.00029 0.00029 -3.13744 D3 3.13773 -0.00001 0.00000 -0.00029 -0.00029 3.13743 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -0.72523 -0.00001 0.00000 -0.00003 -0.00003 -0.72526 D6 -2.86809 0.00000 0.00000 0.00008 0.00008 -2.86801 D7 1.38624 0.00000 0.00000 0.00014 0.00014 1.38638 D8 2.41999 0.00000 0.00000 0.00024 0.00024 2.42022 D9 0.27713 0.00000 0.00000 0.00035 0.00035 0.27747 D10 -1.75173 0.00001 0.00000 0.00041 0.00041 -1.75132 D11 0.72523 0.00001 0.00000 0.00003 0.00003 0.72526 D12 2.86809 0.00000 0.00000 -0.00008 -0.00008 2.86801 D13 -1.38624 0.00000 0.00000 -0.00014 -0.00014 -1.38638 D14 -2.41999 0.00000 0.00000 -0.00024 -0.00024 -2.42023 D15 -0.27713 0.00000 0.00000 -0.00035 -0.00035 -0.27748 D16 1.75173 -0.00001 0.00000 -0.00041 -0.00041 1.75131 D17 -0.68627 -0.00001 0.00000 -0.00003 -0.00003 -0.68630 D18 -2.83897 0.00000 0.00000 0.00001 0.00001 -2.83896 D19 1.43865 0.00000 0.00000 -0.00003 -0.00003 1.43862 D20 -2.84380 0.00000 0.00000 0.00005 0.00005 -2.84376 D21 1.28669 0.00001 0.00000 0.00009 0.00009 1.28677 D22 -0.71888 0.00000 0.00000 0.00005 0.00005 -0.71883 D23 1.41658 -0.00001 0.00000 -0.00006 -0.00006 1.41652 D24 -0.73611 0.00000 0.00000 -0.00003 -0.00003 -0.73614 D25 -2.74168 -0.00001 0.00000 -0.00006 -0.00006 -2.74174 D26 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D27 -2.14629 0.00000 0.00000 -0.00004 -0.00004 -2.14632 D28 2.12334 0.00000 0.00000 -0.00001 -0.00001 2.12332 D29 2.14626 0.00000 0.00000 0.00001 0.00001 2.14628 D30 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D31 -2.01357 0.00000 0.00000 0.00001 0.00001 -2.01356 D32 -2.12336 0.00000 0.00000 -0.00001 -0.00001 -2.12337 D33 2.01355 0.00000 0.00000 -0.00003 -0.00003 2.01352 D34 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 D35 0.68629 0.00001 0.00000 0.00005 0.00005 0.68633 D36 2.84382 0.00000 0.00000 -0.00003 -0.00003 2.84379 D37 -1.41657 0.00001 0.00000 0.00008 0.00008 -1.41649 D38 2.83898 0.00000 0.00000 0.00001 0.00001 2.83899 D39 -1.28667 -0.00001 0.00000 -0.00007 -0.00007 -1.28674 D40 0.73613 0.00000 0.00000 0.00004 0.00004 0.73617 D41 -1.43864 0.00000 0.00000 0.00005 0.00005 -1.43859 D42 0.71890 0.00000 0.00000 -0.00004 -0.00004 0.71886 D43 2.74170 0.00001 0.00000 0.00008 0.00008 2.74178 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000106 0.001200 YES Predicted change in Energy=-4.884548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3377 -DE/DX = -0.0001 ! ! R2 R(1,6) 1.5003 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0843 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5003 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0843 -DE/DX = 0.0 ! ! R6 R(3,4) 1.54 -DE/DX = 0.0 ! ! R7 R(3,9) 1.106 -DE/DX = 0.0001 ! ! R8 R(3,13) 1.1109 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5408 -DE/DX = -0.0001 ! ! R10 R(4,10) 1.1057 -DE/DX = 0.0 ! ! R11 R(4,15) 1.1076 -DE/DX = 0.0 ! ! R12 R(5,6) 1.54 -DE/DX = 0.0 ! ! R13 R(5,11) 1.1057 -DE/DX = 0.0 ! ! R14 R(5,14) 1.1076 -DE/DX = 0.0 ! ! R15 R(6,12) 1.106 -DE/DX = 0.0001 ! ! R16 R(6,16) 1.1109 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.8068 -DE/DX = 0.0 ! ! A2 A(2,1,7) 123.306 -DE/DX = 0.0 ! ! A3 A(6,1,7) 116.8868 -DE/DX = 0.0 ! ! A4 A(1,2,3) 119.8069 -DE/DX = 0.0 ! ! A5 A(1,2,8) 123.306 -DE/DX = 0.0 ! ! A6 A(3,2,8) 116.8868 -DE/DX = 0.0 ! ! A7 A(2,3,4) 111.7988 -DE/DX = 0.0 ! ! A8 A(2,3,9) 111.0826 -DE/DX = 0.0 ! ! A9 A(2,3,13) 108.6613 -DE/DX = 0.0 ! ! A10 A(4,3,9) 109.5988 -DE/DX = 0.0 ! ! A11 A(4,3,13) 109.5092 -DE/DX = 0.0 ! ! A12 A(9,3,13) 106.0109 -DE/DX = 0.0 ! ! A13 A(3,4,5) 114.7289 -DE/DX = 0.0 ! ! A14 A(3,4,10) 108.9599 -DE/DX = 0.0 ! ! A15 A(3,4,15) 108.518 -DE/DX = 0.0 ! ! A16 A(5,4,10) 109.6461 -DE/DX = 0.0 ! ! A17 A(5,4,15) 108.6835 -DE/DX = 0.0 ! ! A18 A(10,4,15) 105.9343 -DE/DX = 0.0 ! ! A19 A(4,5,6) 114.7289 -DE/DX = 0.0 ! ! A20 A(4,5,11) 109.6461 -DE/DX = 0.0 ! ! A21 A(4,5,14) 108.6835 -DE/DX = 0.0 ! ! A22 A(6,5,11) 108.9599 -DE/DX = 0.0 ! ! A23 A(6,5,14) 108.518 -DE/DX = 0.0 ! ! A24 A(11,5,14) 105.9343 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.7987 -DE/DX = 0.0 ! ! A26 A(1,6,12) 111.0826 -DE/DX = 0.0 ! ! A27 A(1,6,16) 108.6613 -DE/DX = 0.0 ! ! A28 A(5,6,12) 109.5988 -DE/DX = 0.0 ! ! A29 A(5,6,16) 109.5092 -DE/DX = 0.0 ! ! A30 A(12,6,16) 106.0109 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -0.0001 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -179.7785 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 179.7784 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) -41.5526 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -164.3294 -DE/DX = 0.0 ! ! D7 D(2,1,6,16) 79.4255 -DE/DX = 0.0 ! ! D8 D(7,1,6,5) 138.655 -DE/DX = 0.0 ! ! D9 D(7,1,6,12) 15.8782 -DE/DX = 0.0 ! ! D10 D(7,1,6,16) -100.3669 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 41.5524 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) 164.3293 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -79.4257 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -138.6552 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) -15.8784 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) 100.3667 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -39.3204 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) -162.6608 -DE/DX = 0.0 ! ! D19 D(2,3,4,15) 82.4288 -DE/DX = 0.0 ! ! D20 D(9,3,4,5) -162.938 -DE/DX = 0.0 ! ! D21 D(9,3,4,10) 73.7217 -DE/DX = 0.0 ! ! D22 D(9,3,4,15) -41.1888 -DE/DX = 0.0 ! ! D23 D(13,3,4,5) 81.1642 -DE/DX = 0.0 ! ! D24 D(13,3,4,10) -42.1762 -DE/DX = 0.0 ! ! D25 D(13,3,4,15) -157.0866 -DE/DX = 0.0 ! ! D26 D(3,4,5,6) -0.0007 -DE/DX = 0.0 ! ! D27 D(3,4,5,11) -122.9731 -DE/DX = 0.0 ! ! D28 D(3,4,5,14) 121.6583 -DE/DX = 0.0 ! ! D29 D(10,4,5,6) 122.9717 -DE/DX = 0.0 ! ! D30 D(10,4,5,11) -0.0007 -DE/DX = 0.0 ! ! D31 D(10,4,5,14) -115.3693 -DE/DX = 0.0 ! ! D32 D(15,4,5,6) -121.6597 -DE/DX = 0.0 ! ! D33 D(15,4,5,11) 115.3679 -DE/DX = 0.0 ! ! D34 D(15,4,5,14) -0.0007 -DE/DX = 0.0 ! ! D35 D(4,5,6,1) 39.3214 -DE/DX = 0.0 ! ! D36 D(4,5,6,12) 162.9389 -DE/DX = 0.0 ! ! D37 D(4,5,6,16) -81.1632 -DE/DX = 0.0 ! ! D38 D(11,5,6,1) 162.6617 -DE/DX = 0.0 ! ! D39 D(11,5,6,12) -73.7208 -DE/DX = 0.0 ! ! D40 D(11,5,6,16) 42.1771 -DE/DX = 0.0 ! ! D41 D(14,5,6,1) -82.4277 -DE/DX = 0.0 ! ! D42 D(14,5,6,12) 41.1898 -DE/DX = 0.0 ! ! D43 D(14,5,6,16) 157.0876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-278|Freq|RPM6|ZDO|C6H10|LY2112|15-Dec-2016| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,1.2632764682,0.6653709317,-0.2492707835|C,1.259 638089,-0.672280038,-0.2491419638|C,0.0856627786,-1.4148218797,0.31781 24685|C,-1.2511322513,-0.7669885042,-0.0883781312|C,-1.2469398567,0.77 3765664,-0.0885357401|C,0.0933568086,1.4143961421,0.3175387021|H,2.082 1987756,1.2585132951,-0.6407725644|H,2.0753214884,-1.2699438234,-0.640 5293495|H,0.0952568031,-2.4747627468,0.0022501815|H,-2.04813284,-1.136 5152969,0.5831236899|H,-2.0419252158,1.1477618022,0.5828803854|H,0.108 7173272,2.4742092638,0.0017748453|H,0.1720706598,-1.4240480773,1.42528 72887|H,-1.5136489232,1.1292030499,-1.1031023085|H,-1.5197848149,-1.12 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BUT WITHOUT IT, WE GO NOWHERE. -- CARL SAGAN (COSMOS) Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 15 18:49:56 2016.